For BMRB entry 25475: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.402 0.184 RESID 269 (Q): H 8.478 8.478 8.751 -0.273 RESID 271 (G): H 8.808 8.808 8.128 0.680 RESID 272 (G): H 8.702 8.702 7.502 1.200 RESID 273 (G): H 8.438 8.438 8.410 0.028 RESID 274 (K): H 8.267 8.267 8.418 -0.151 RESID 275 (V): H 8.312 8.312 7.812 0.500 RESID 276 (Q): H 8.624 8.624 7.778 0.846 RESID 277 (I): H 8.479 8.479 8.353 0.126 RESID 278 (I): H 8.447 8.447 7.944 0.503 RESID 279 (N): H 8.691 8.691 7.966 0.725 RESID 280 (K): H 8.499 8.499 8.564 -0.065 RESID 281 (K): H 8.407 8.407 7.990 0.417 RESID 282 (L): H 8.257 8.257 7.859 0.398 RESID 283 (D): H 8.440 8.440 7.701 0.739 RESID 284 (L): H 8.496 8.496 8.155 0.341 RESID 285 (S): H 8.439 8.439 8.716 -0.277 RESID 286 (N): H 8.370 8.370 8.346 0.024 RESID 287 (V): H 8.036 8.036 8.184 -0.148 RESID 288 (Q): H 8.556 8.556 7.967 0.589 RESID 289 (S): H 8.442 8.442 8.841 -0.399 RESID 290 (K): H 8.523 8.523 7.701 0.822 RESID 291 (C): H 8.464 8.464 8.580 -0.116 RESID 292 (G): H 8.630 8.630 8.057 0.573 RESID 293 (S): H 8.363 8.363 8.317 0.046 RESID 294 (K): H 8.593 8.593 8.526 0.067 RESID 295 (D): H 8.282 8.282 7.830 0.451 RESID 296 (N): H 8.372 8.372 8.674 -0.302 RESID 297 (I): H 8.080 8.080 7.920 0.160 RESID 298 (K): H 8.428 8.428 8.079 0.349 RESID 299 (H): H 8.512 8.512 7.516 0.996 RESID 300 (V): H 8.319 8.319 8.624 -0.305 RESID 302 (G): H 8.794 8.794 8.387 0.407 RESID 303 (G): H 8.461 8.461 8.569 -0.108 RESID 304 (G): H 8.465 8.465 7.407 1.058 RESID 305 (S): H 8.344 8.344 8.420 -0.076 RESID 306 (V): H 8.291 8.291 7.564 0.727 RESID 307 (Q): H 8.559 8.559 7.861 0.698 RESID 308 (I): H 8.415 8.415 7.931 0.484 RESID 309 (V): H 8.336 8.336 7.116 1.220 RESID 310 (Y): H 8.598 8.598 7.953 0.645 RESID 311 (K): H 8.291 8.291 8.059 0.232 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.273 RESID 271 (G): ----- ----- ----- ----- ----- 0.680 RESID 272 (G): ----- ----- ----- ----- ----- 1.200 RESID 273 (G): ----- ----- ----- ----- ----- 0.028 RESID 274 (K): ----- ----- ----- ----- ----- -0.151 RESID 275 (V): ----- ----- ----- ----- ----- 0.500 RESID 276 (Q): ----- ----- ----- ----- ----- 0.846 RESID 277 (I): ----- ----- ----- ----- ----- 0.126 RESID 278 (I): ----- ----- ----- ----- ----- 0.503 RESID 279 (N): ----- ----- ----- ----- ----- 0.725 RESID 280 (K): ----- ----- ----- ----- ----- -0.065 RESID 281 (K): ----- ----- ----- ----- ----- 0.417 RESID 282 (L): ----- ----- ----- ----- ----- 0.398 RESID 283 (D): ----- ----- ----- ----- ----- 0.739 RESID 284 (L): ----- ----- ----- ----- ----- 0.341 RESID 285 (S): ----- ----- ----- ----- ----- -0.277 RESID 286 (N): ----- ----- ----- ----- ----- 0.024 RESID 287 (V): ----- ----- ----- ----- ----- -0.148 RESID 288 (Q): ----- ----- ----- ----- ----- 0.589 RESID 289 (S): ----- ----- ----- ----- ----- -0.399 RESID 290 (K): ----- ----- ----- ----- ----- 0.822 RESID 291 (C): ----- ----- ----- ----- ----- -0.116 RESID 292 (G): ----- ----- ----- ----- ----- 0.573 RESID 293 (S): ----- ----- ----- ----- ----- 0.046 RESID 294 (K): ----- ----- ----- ----- ----- 0.067 RESID 295 (D): ----- ----- ----- ----- ----- 0.451 RESID 296 (N): ----- ----- ----- ----- ----- -0.302 RESID 297 (I): ----- ----- ----- ----- ----- 0.160 RESID 298 (K): ----- ----- ----- ----- ----- 0.349 RESID 299 (H): ----- ----- ----- ----- ----- 0.996 RESID 300 (V): ----- ----- ----- ----- ----- -0.305 RESID 302 (G): ----- ----- ----- ----- ----- 0.407 RESID 303 (G): ----- ----- ----- ----- ----- -0.108 RESID 304 (G): ----- ----- ----- ----- ----- 1.058 RESID 305 (S): ----- ----- ----- ----- ----- -0.076 RESID 306 (V): ----- ----- ----- ----- ----- 0.727 RESID 307 (Q): ----- ----- ----- ----- ----- 0.698 RESID 308 (I): ----- ----- ----- ----- ----- 0.484 RESID 309 (V): ----- ----- ----- ----- ----- 1.220 RESID 310 (Y): ----- ----- ----- ----- ----- 0.645 RESID 311 (K): ----- ----- ----- ----- ----- 0.232 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 42 Average Difference: -0.334 +/- 0.436 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.821 -0.235 RESID 269 (Q): H 8.478 8.478 9.025 -0.547 RESID 271 (G): H 8.808 8.808 8.306 0.502 RESID 272 (G): H 8.702 8.702 7.544 1.158 RESID 273 (G): H 8.438 8.438 7.822 0.616 RESID 274 (K): H 8.267 8.267 8.462 -0.195 RESID 275 (V): H 8.312 8.312 8.218 0.094 RESID 276 (Q): H 8.624 8.624 7.819 0.805 RESID 277 (I): H 8.479 8.479 8.446 0.033 RESID 278 (I): H 8.447 8.447 8.370 0.077 RESID 279 (N): H 8.691 8.691 8.332 0.359 RESID 280 (K): H 8.499 8.499 8.288 0.211 RESID 281 (K): H 8.407 8.407 8.170 0.237 RESID 282 (L): H 8.257 8.257 7.635 0.622 RESID 283 (D): H 8.440 8.440 7.635 0.805 RESID 284 (L): H 8.496 8.496 8.679 -0.183 RESID 285 (S): H 8.439 8.439 8.351 0.088 RESID 286 (N): H 8.370 8.370 9.219 -0.849 RESID 287 (V): H 8.036 8.036 8.202 -0.166 RESID 288 (Q): H 8.556 8.556 8.469 0.087 RESID 289 (S): H 8.442 8.442 7.660 0.782 RESID 290 (K): H 8.523 8.523 7.998 0.525 RESID 291 (C): H 8.464 8.464 8.594 -0.130 RESID 292 (G): H 8.630 8.630 8.630 0.000 RESID 293 (S): H 8.363 8.363 7.917 0.446 RESID 294 (K): H 8.593 8.593 8.672 -0.079 RESID 295 (D): H 8.282 8.282 7.981 0.301 RESID 296 (N): H 8.372 8.372 8.086 0.286 RESID 297 (I): H 8.080 8.080 7.822 0.258 RESID 298 (K): H 8.428 8.428 8.048 0.380 RESID 299 (H): H 8.512 8.512 7.778 0.734 RESID 300 (V): H 8.319 8.319 7.534 0.785 RESID 302 (G): H 8.794 8.794 8.338 0.456 RESID 303 (G): H 8.461 8.461 8.384 0.077 RESID 304 (G): H 8.465 8.465 7.938 0.527 RESID 305 (S): H 8.344 8.344 8.239 0.105 RESID 306 (V): H 8.291 8.291 8.594 -0.303 RESID 307 (Q): H 8.559 8.559 8.563 -0.004 RESID 308 (I): H 8.415 8.415 7.817 0.598 RESID 309 (V): H 8.336 8.336 6.844 1.492 RESID 310 (Y): H 8.598 8.598 8.508 0.090 RESID 311 (K): H 8.291 8.291 8.283 0.008 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.547 RESID 271 (G): ----- ----- ----- ----- ----- 0.502 RESID 272 (G): ----- ----- ----- ----- ----- 1.158 RESID 273 (G): ----- ----- ----- ----- ----- 0.616 RESID 274 (K): ----- ----- ----- ----- ----- -0.195 RESID 275 (V): ----- ----- ----- ----- ----- 0.094 RESID 276 (Q): ----- ----- ----- ----- ----- 0.805 RESID 277 (I): ----- ----- ----- ----- ----- 0.033 RESID 278 (I): ----- ----- ----- ----- ----- 0.077 RESID 279 (N): ----- ----- ----- ----- ----- 0.359 RESID 280 (K): ----- ----- ----- ----- ----- 0.211 RESID 281 (K): ----- ----- ----- ----- ----- 0.237 RESID 282 (L): ----- ----- ----- ----- ----- 0.622 RESID 283 (D): ----- ----- ----- ----- ----- 0.805 RESID 284 (L): ----- ----- ----- ----- ----- -0.183 RESID 285 (S): ----- ----- ----- ----- ----- 0.088 RESID 286 (N): ----- ----- ----- ----- ----- -0.849 RESID 287 (V): ----- ----- ----- ----- ----- -0.166 RESID 288 (Q): ----- ----- ----- ----- ----- 0.087 RESID 289 (S): ----- ----- ----- ----- ----- 0.782 RESID 290 (K): ----- ----- ----- ----- ----- 0.525 RESID 291 (C): ----- ----- ----- ----- ----- -0.130 RESID 292 (G): ----- ----- ----- ----- ----- 0.000 RESID 293 (S): ----- ----- ----- ----- ----- 0.446 RESID 294 (K): ----- ----- ----- ----- ----- -0.079 RESID 295 (D): ----- ----- ----- ----- ----- 0.301 RESID 296 (N): ----- ----- ----- ----- ----- 0.286 RESID 297 (I): ----- ----- ----- ----- ----- 0.258 RESID 298 (K): ----- ----- ----- ----- ----- 0.380 RESID 299 (H): ----- ----- ----- ----- ----- 0.734 RESID 300 (V): ----- ----- ----- ----- ----- 0.785 RESID 302 (G): ----- ----- ----- ----- ----- 0.456 RESID 303 (G): ----- ----- ----- ----- ----- 0.077 RESID 304 (G): ----- ----- ----- ----- ----- 0.527 RESID 305 (S): ----- ----- ----- ----- ----- 0.105 RESID 306 (V): ----- ----- ----- ----- ----- -0.303 RESID 307 (Q): ----- ----- ----- ----- ----- -0.004 RESID 308 (I): ----- ----- ----- ----- ----- 0.598 RESID 309 (V): ----- ----- ----- ----- ----- 1.492 RESID 310 (Y): ----- ----- ----- ----- ----- 0.090 RESID 311 (K): ----- ----- ----- ----- ----- 0.008 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 42 Average Difference: -0.258 +/- 0.445 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 7.655 0.931 RESID 269 (Q): H 8.478 8.478 8.057 0.421 RESID 271 (G): H 8.808 8.808 7.852 0.956 RESID 272 (G): H 8.702 8.702 8.251 0.451 RESID 273 (G): H 8.438 8.438 8.043 0.395 RESID 274 (K): H 8.267 8.267 8.391 -0.124 RESID 275 (V): H 8.312 8.312 7.512 0.800 RESID 276 (Q): H 8.624 8.624 8.639 -0.015 RESID 277 (I): H 8.479 8.479 7.791 0.688 RESID 278 (I): H 8.447 8.447 7.713 0.734 RESID 279 (N): H 8.691 8.691 8.837 -0.146 RESID 280 (K): H 8.499 8.499 8.489 0.010 RESID 281 (K): H 8.407 8.407 7.459 0.948 RESID 282 (L): H 8.257 8.257 8.558 -0.301 RESID 283 (D): H 8.440 8.440 7.674 0.766 RESID 284 (L): H 8.496 8.496 7.995 0.501 RESID 285 (S): H 8.439 8.439 8.672 -0.233 RESID 286 (N): H 8.370 8.370 8.186 0.184 RESID 287 (V): H 8.036 8.036 8.646 -0.610 RESID 288 (Q): H 8.556 8.556 7.491 1.065 RESID 289 (S): H 8.442 8.442 7.690 0.752 RESID 290 (K): H 8.523 8.523 7.555 0.968 RESID 291 (C): H 8.464 8.464 8.476 -0.012 RESID 292 (G): H 8.630 8.630 8.653 -0.023 RESID 293 (S): H 8.363 8.363 8.264 0.099 RESID 294 (K): H 8.593 8.593 8.695 -0.102 RESID 295 (D): H 8.282 8.282 7.894 0.388 RESID 296 (N): H 8.372 8.372 8.155 0.217 RESID 297 (I): H 8.080 8.080 7.619 0.461 RESID 298 (K): H 8.428 8.428 8.231 0.197 RESID 299 (H): H 8.512 8.512 8.077 0.435 RESID 300 (V): H 8.319 8.319 8.174 0.145 RESID 302 (G): H 8.794 8.794 8.836 -0.042 RESID 303 (G): H 8.461 8.461 8.179 0.282 RESID 304 (G): H 8.465 8.465 7.601 0.864 RESID 305 (S): H 8.344 8.344 8.256 0.088 RESID 306 (V): H 8.291 8.291 7.706 0.585 RESID 307 (Q): H 8.559 8.559 8.683 -0.124 RESID 308 (I): H 8.415 8.415 8.218 0.197 RESID 309 (V): H 8.336 8.336 8.248 0.088 RESID 310 (Y): H 8.598 8.598 8.040 0.558 RESID 311 (K): H 8.291 8.291 8.521 -0.230 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.421 RESID 271 (G): ----- ----- ----- ----- ----- 0.956 RESID 272 (G): ----- ----- ----- ----- ----- 0.451 RESID 273 (G): ----- ----- ----- ----- ----- 0.395 RESID 274 (K): ----- ----- ----- ----- ----- -0.124 RESID 275 (V): ----- ----- ----- ----- ----- 0.800 RESID 276 (Q): ----- ----- ----- ----- ----- -0.015 RESID 277 (I): ----- ----- ----- ----- ----- 0.688 RESID 278 (I): ----- ----- ----- ----- ----- 0.734 RESID 279 (N): ----- ----- ----- ----- ----- -0.146 RESID 280 (K): ----- ----- ----- ----- ----- 0.010 RESID 281 (K): ----- ----- ----- ----- ----- 0.948 RESID 282 (L): ----- ----- ----- ----- ----- -0.301 RESID 283 (D): ----- ----- ----- ----- ----- 0.766 RESID 284 (L): ----- ----- ----- ----- ----- 0.501 RESID 285 (S): ----- ----- ----- ----- ----- -0.233 RESID 286 (N): ----- ----- ----- ----- ----- 0.184 RESID 287 (V): ----- ----- ----- ----- ----- -0.610 RESID 288 (Q): ----- ----- ----- ----- ----- 1.065 RESID 289 (S): ----- ----- ----- ----- ----- 0.752 RESID 290 (K): ----- ----- ----- ----- ----- 0.968 RESID 291 (C): ----- ----- ----- ----- ----- -0.012 RESID 292 (G): ----- ----- ----- ----- ----- -0.023 RESID 293 (S): ----- ----- ----- ----- ----- 0.099 RESID 294 (K): ----- ----- ----- ----- ----- -0.102 RESID 295 (D): ----- ----- ----- ----- ----- 0.388 RESID 296 (N): ----- ----- ----- ----- ----- 0.217 RESID 297 (I): ----- ----- ----- ----- ----- 0.461 RESID 298 (K): ----- ----- ----- ----- ----- 0.197 RESID 299 (H): ----- ----- ----- ----- ----- 0.435 RESID 300 (V): ----- ----- ----- ----- ----- 0.145 RESID 302 (G): ----- ----- ----- ----- ----- -0.042 RESID 303 (G): ----- ----- ----- ----- ----- 0.282 RESID 304 (G): ----- ----- ----- ----- ----- 0.864 RESID 305 (S): ----- ----- ----- ----- ----- 0.088 RESID 306 (V): ----- ----- ----- ----- ----- 0.585 RESID 307 (Q): ----- ----- ----- ----- ----- -0.124 RESID 308 (I): ----- ----- ----- ----- ----- 0.197 RESID 309 (V): ----- ----- ----- ----- ----- 0.088 RESID 310 (Y): ----- ----- ----- ----- ----- 0.558 RESID 311 (K): ----- ----- ----- ----- ----- -0.230 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 42 Average Difference: -0.315 +/- 0.415 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.378 0.208 RESID 269 (Q): H 8.478 8.478 8.493 -0.015 RESID 271 (G): H 8.808 8.808 7.852 0.956 RESID 272 (G): H 8.702 8.702 8.764 -0.062 RESID 273 (G): H 8.438 8.438 8.365 0.073 RESID 274 (K): H 8.267 8.267 8.329 -0.062 RESID 275 (V): H 8.312 8.312 8.353 -0.041 RESID 276 (Q): H 8.624 8.624 8.159 0.465 RESID 277 (I): H 8.479 8.479 7.752 0.727 RESID 278 (I): H 8.447 8.447 8.389 0.058 RESID 279 (N): H 8.691 8.691 8.435 0.256 RESID 280 (K): H 8.499 8.499 8.223 0.276 RESID 281 (K): H 8.407 8.407 8.159 0.248 RESID 282 (L): H 8.257 8.257 7.657 0.600 RESID 283 (D): H 8.440 8.440 8.142 0.298 RESID 284 (L): H 8.496 8.496 7.478 1.018 RESID 285 (S): H 8.439 8.439 8.145 0.294 RESID 286 (N): H 8.370 8.370 8.021 0.349 RESID 287 (V): H 8.036 8.036 8.302 -0.266 RESID 288 (Q): H 8.556 8.556 7.842 0.714 RESID 289 (S): H 8.442 8.442 8.329 0.113 RESID 290 (K): H 8.523 8.523 8.168 0.355 RESID 291 (C): H 8.464 8.464 7.600 0.864 RESID 292 (G): H 8.630 8.630 8.828 -0.198 RESID 293 (S): H 8.363 8.363 7.804 0.559 RESID 294 (K): H 8.593 8.593 8.608 -0.015 RESID 295 (D): H 8.282 8.282 8.251 0.031 RESID 296 (N): H 8.372 8.372 7.947 0.425 RESID 297 (I): H 8.080 8.080 8.197 -0.117 RESID 298 (K): H 8.428 8.428 7.608 0.820 RESID 299 (H): H 8.512 8.512 7.939 0.573 RESID 300 (V): H 8.319 8.319 7.387 0.932 RESID 302 (G): H 8.794 8.794 8.573 0.221 RESID 303 (G): H 8.461 8.461 8.164 0.297 RESID 304 (G): H 8.465 8.465 7.736 0.729 RESID 305 (S): H 8.344 8.344 8.547 -0.203 RESID 306 (V): H 8.291 8.291 8.118 0.173 RESID 307 (Q): H 8.559 8.559 8.127 0.432 RESID 308 (I): H 8.415 8.415 7.358 1.057 RESID 309 (V): H 8.336 8.336 7.596 0.740 RESID 310 (Y): H 8.598 8.598 8.684 -0.086 RESID 311 (K): H 8.291 8.291 8.842 -0.551 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.015 RESID 271 (G): ----- ----- ----- ----- ----- 0.956 RESID 272 (G): ----- ----- ----- ----- ----- -0.062 RESID 273 (G): ----- ----- ----- ----- ----- 0.073 RESID 274 (K): ----- ----- ----- ----- ----- -0.062 RESID 275 (V): ----- ----- ----- ----- ----- -0.041 RESID 276 (Q): ----- ----- ----- ----- ----- 0.465 RESID 277 (I): ----- ----- ----- ----- ----- 0.727 RESID 278 (I): ----- ----- ----- ----- ----- 0.058 RESID 279 (N): ----- ----- ----- ----- ----- 0.256 RESID 280 (K): ----- ----- ----- ----- ----- 0.276 RESID 281 (K): ----- ----- ----- ----- ----- 0.248 RESID 282 (L): ----- ----- ----- ----- ----- 0.600 RESID 283 (D): ----- ----- ----- ----- ----- 0.298 RESID 284 (L): ----- ----- ----- ----- ----- 1.018 RESID 285 (S): ----- ----- ----- ----- ----- 0.294 RESID 286 (N): ----- ----- ----- ----- ----- 0.349 RESID 287 (V): ----- ----- ----- ----- ----- -0.266 RESID 288 (Q): ----- ----- ----- ----- ----- 0.714 RESID 289 (S): ----- ----- ----- ----- ----- 0.113 RESID 290 (K): ----- ----- ----- ----- ----- 0.355 RESID 291 (C): ----- ----- ----- ----- ----- 0.864 RESID 292 (G): ----- ----- ----- ----- ----- -0.198 RESID 293 (S): ----- ----- ----- ----- ----- 0.559 RESID 294 (K): ----- ----- ----- ----- ----- -0.015 RESID 295 (D): ----- ----- ----- ----- ----- 0.031 RESID 296 (N): ----- ----- ----- ----- ----- 0.425 RESID 297 (I): ----- ----- ----- ----- ----- -0.117 RESID 298 (K): ----- ----- ----- ----- ----- 0.820 RESID 299 (H): ----- ----- ----- ----- ----- 0.573 RESID 300 (V): ----- ----- ----- ----- ----- 0.932 RESID 302 (G): ----- ----- ----- ----- ----- 0.221 RESID 303 (G): ----- ----- ----- ----- ----- 0.297 RESID 304 (G): ----- ----- ----- ----- ----- 0.729 RESID 305 (S): ----- ----- ----- ----- ----- -0.203 RESID 306 (V): ----- ----- ----- ----- ----- 0.173 RESID 307 (Q): ----- ----- ----- ----- ----- 0.432 RESID 308 (I): ----- ----- ----- ----- ----- 1.057 RESID 309 (V): ----- ----- ----- ----- ----- 0.740 RESID 310 (Y): ----- ----- ----- ----- ----- -0.086 RESID 311 (K): ----- ----- ----- ----- ----- -0.551 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 42 Average Difference: -0.315 +/- 0.390 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.836 -0.250 RESID 269 (Q): H 8.478 8.478 8.291 0.187 RESID 271 (G): H 8.808 8.808 7.747 1.061 RESID 272 (G): H 8.702 8.702 8.484 0.218 RESID 273 (G): H 8.438 8.438 7.717 0.721 RESID 274 (K): H 8.267 8.267 8.301 -0.034 RESID 275 (V): H 8.312 8.312 7.540 0.772 RESID 276 (Q): H 8.624 8.624 8.637 -0.013 RESID 277 (I): H 8.479 8.479 7.596 0.883 RESID 278 (I): H 8.447 8.447 8.346 0.101 RESID 279 (N): H 8.691 8.691 8.634 0.057 RESID 280 (K): H 8.499 8.499 8.482 0.017 RESID 281 (K): H 8.407 8.407 8.473 -0.066 RESID 282 (L): H 8.257 8.257 7.341 0.916 RESID 283 (D): H 8.440 8.440 7.771 0.669 RESID 284 (L): H 8.496 8.496 8.516 -0.020 RESID 285 (S): H 8.439 8.439 8.047 0.392 RESID 286 (N): H 8.370 8.370 8.191 0.179 RESID 287 (V): H 8.036 8.036 8.300 -0.264 RESID 288 (Q): H 8.556 8.556 7.857 0.699 RESID 289 (S): H 8.442 8.442 8.360 0.082 RESID 290 (K): H 8.523 8.523 8.324 0.199 RESID 291 (C): H 8.464 8.464 8.779 -0.315 RESID 292 (G): H 8.630 8.630 8.140 0.490 RESID 293 (S): H 8.363 8.363 8.135 0.228 RESID 294 (K): H 8.593 8.593 8.516 0.077 RESID 295 (D): H 8.282 8.282 9.413 -1.131 RESID 296 (N): H 8.372 8.372 8.632 -0.260 RESID 297 (I): H 8.080 8.080 7.923 0.157 RESID 298 (K): H 8.428 8.428 7.871 0.557 RESID 299 (H): H 8.512 8.512 7.867 0.645 RESID 300 (V): H 8.319 8.319 6.993 1.326 RESID 302 (G): H 8.794 8.794 8.629 0.165 RESID 303 (G): H 8.461 8.461 7.838 0.623 RESID 304 (G): H 8.465 8.465 8.199 0.266 RESID 305 (S): H 8.344 8.344 7.495 0.849 RESID 306 (V): H 8.291 8.291 8.496 -0.205 RESID 307 (Q): H 8.559 8.559 8.522 0.037 RESID 308 (I): H 8.415 8.415 7.903 0.512 RESID 309 (V): H 8.336 8.336 7.932 0.404 RESID 310 (Y): H 8.598 8.598 8.304 0.294 RESID 311 (K): H 8.291 8.291 8.622 -0.331 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.187 RESID 271 (G): ----- ----- ----- ----- ----- 1.061 RESID 272 (G): ----- ----- ----- ----- ----- 0.218 RESID 273 (G): ----- ----- ----- ----- ----- 0.721 RESID 274 (K): ----- ----- ----- ----- ----- -0.034 RESID 275 (V): ----- ----- ----- ----- ----- 0.772 RESID 276 (Q): ----- ----- ----- ----- ----- -0.013 RESID 277 (I): ----- ----- ----- ----- ----- 0.883 RESID 278 (I): ----- ----- ----- ----- ----- 0.101 RESID 279 (N): ----- ----- ----- ----- ----- 0.057 RESID 280 (K): ----- ----- ----- ----- ----- 0.017 RESID 281 (K): ----- ----- ----- ----- ----- -0.066 RESID 282 (L): ----- ----- ----- ----- ----- 0.916 RESID 283 (D): ----- ----- ----- ----- ----- 0.669 RESID 284 (L): ----- ----- ----- ----- ----- -0.020 RESID 285 (S): ----- ----- ----- ----- ----- 0.392 RESID 286 (N): ----- ----- ----- ----- ----- 0.179 RESID 287 (V): ----- ----- ----- ----- ----- -0.264 RESID 288 (Q): ----- ----- ----- ----- ----- 0.699 RESID 289 (S): ----- ----- ----- ----- ----- 0.082 RESID 290 (K): ----- ----- ----- ----- ----- 0.199 RESID 291 (C): ----- ----- ----- ----- ----- -0.315 RESID 292 (G): ----- ----- ----- ----- ----- 0.490 RESID 293 (S): ----- ----- ----- ----- ----- 0.228 RESID 294 (K): ----- ----- ----- ----- ----- 0.077 RESID 295 (D): ----- ----- ----- ----- ----- -1.131 RESID 296 (N): ----- ----- ----- ----- ----- -0.260 RESID 297 (I): ----- ----- ----- ----- ----- 0.157 RESID 298 (K): ----- ----- ----- ----- ----- 0.557 RESID 299 (H): ----- ----- ----- ----- ----- 0.645 RESID 300 (V): ----- ----- ----- ----- ----- 1.326 RESID 302 (G): ----- ----- ----- ----- ----- 0.165 RESID 303 (G): ----- ----- ----- ----- ----- 0.623 RESID 304 (G): ----- ----- ----- ----- ----- 0.266 RESID 305 (S): ----- ----- ----- ----- ----- 0.849 RESID 306 (V): ----- ----- ----- ----- ----- -0.205 RESID 307 (Q): ----- ----- ----- ----- ----- 0.037 RESID 308 (I): ----- ----- ----- ----- ----- 0.512 RESID 309 (V): ----- ----- ----- ----- ----- 0.404 RESID 310 (Y): ----- ----- ----- ----- ----- 0.294 RESID 311 (K): ----- ----- ----- ----- ----- -0.331 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 42 Average Difference: -0.259 +/- 0.457 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.551 0.035 RESID 269 (Q): H 8.478 8.478 8.898 -0.419 RESID 271 (G): H 8.808 8.808 8.638 0.170 RESID 272 (G): H 8.702 8.702 7.914 0.788 RESID 273 (G): H 8.438 8.438 7.480 0.958 RESID 274 (K): H 8.267 8.267 8.271 -0.004 RESID 275 (V): H 8.312 8.312 7.518 0.794 RESID 276 (Q): H 8.624 8.624 8.748 -0.124 RESID 277 (I): H 8.479 8.479 7.482 0.997 RESID 278 (I): H 8.447 8.447 8.322 0.125 RESID 279 (N): H 8.691 8.691 8.443 0.248 RESID 280 (K): H 8.499 8.499 7.672 0.827 RESID 281 (K): H 8.407 8.407 8.308 0.099 RESID 282 (L): H 8.257 8.257 7.418 0.839 RESID 283 (D): H 8.440 8.440 8.051 0.389 RESID 284 (L): H 8.496 8.496 7.869 0.627 RESID 285 (S): H 8.439 8.439 8.671 -0.232 RESID 286 (N): H 8.370 8.370 7.707 0.663 RESID 287 (V): H 8.036 8.036 8.255 -0.219 RESID 288 (Q): H 8.556 8.556 8.201 0.355 RESID 289 (S): H 8.442 8.442 8.661 -0.219 RESID 290 (K): H 8.523 8.523 7.324 1.199 RESID 291 (C): H 8.464 8.464 8.205 0.259 RESID 292 (G): H 8.630 8.630 7.949 0.681 RESID 293 (S): H 8.363 8.363 8.633 -0.270 RESID 294 (K): H 8.593 8.593 8.152 0.441 RESID 295 (D): H 8.282 8.282 8.387 -0.105 RESID 296 (N): H 8.372 8.372 7.828 0.544 RESID 297 (I): H 8.080 8.080 8.135 -0.055 RESID 298 (K): H 8.428 8.428 7.946 0.482 RESID 299 (H): H 8.512 8.512 6.950 1.562 RESID 300 (V): H 8.319 8.319 8.360 -0.041 RESID 302 (G): H 8.794 8.794 7.565 1.229 RESID 303 (G): H 8.461 8.461 8.274 0.187 RESID 304 (G): H 8.465 8.465 7.973 0.492 RESID 305 (S): H 8.344 8.344 7.966 0.378 RESID 306 (V): H 8.291 8.291 7.804 0.487 RESID 307 (Q): H 8.559 8.559 8.267 0.292 RESID 308 (I): H 8.415 8.415 7.495 0.920 RESID 309 (V): H 8.336 8.336 7.559 0.777 RESID 310 (Y): H 8.598 8.598 8.589 0.009 RESID 311 (K): H 8.291 8.291 8.240 0.051 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.419 RESID 271 (G): ----- ----- ----- ----- ----- 0.170 RESID 272 (G): ----- ----- ----- ----- ----- 0.788 RESID 273 (G): ----- ----- ----- ----- ----- 0.958 RESID 274 (K): ----- ----- ----- ----- ----- -0.004 RESID 275 (V): ----- ----- ----- ----- ----- 0.794 RESID 276 (Q): ----- ----- ----- ----- ----- -0.124 RESID 277 (I): ----- ----- ----- ----- ----- 0.997 RESID 278 (I): ----- ----- ----- ----- ----- 0.125 RESID 279 (N): ----- ----- ----- ----- ----- 0.248 RESID 280 (K): ----- ----- ----- ----- ----- 0.827 RESID 281 (K): ----- ----- ----- ----- ----- 0.099 RESID 282 (L): ----- ----- ----- ----- ----- 0.839 RESID 283 (D): ----- ----- ----- ----- ----- 0.389 RESID 284 (L): ----- ----- ----- ----- ----- 0.627 RESID 285 (S): ----- ----- ----- ----- ----- -0.232 RESID 286 (N): ----- ----- ----- ----- ----- 0.663 RESID 287 (V): ----- ----- ----- ----- ----- -0.219 RESID 288 (Q): ----- ----- ----- ----- ----- 0.355 RESID 289 (S): ----- ----- ----- ----- ----- -0.219 RESID 290 (K): ----- ----- ----- ----- ----- 1.199 RESID 291 (C): ----- ----- ----- ----- ----- 0.259 RESID 292 (G): ----- ----- ----- ----- ----- 0.681 RESID 293 (S): ----- ----- ----- ----- ----- -0.270 RESID 294 (K): ----- ----- ----- ----- ----- 0.441 RESID 295 (D): ----- ----- ----- ----- ----- -0.105 RESID 296 (N): ----- ----- ----- ----- ----- 0.544 RESID 297 (I): ----- ----- ----- ----- ----- -0.055 RESID 298 (K): ----- ----- ----- ----- ----- 0.482 RESID 299 (H): ----- ----- ----- ----- ----- 1.562 RESID 300 (V): ----- ----- ----- ----- ----- -0.041 RESID 302 (G): ----- ----- ----- ----- ----- 1.229 RESID 303 (G): ----- ----- ----- ----- ----- 0.187 RESID 304 (G): ----- ----- ----- ----- ----- 0.492 RESID 305 (S): ----- ----- ----- ----- ----- 0.378 RESID 306 (V): ----- ----- ----- ----- ----- 0.487 RESID 307 (Q): ----- ----- ----- ----- ----- 0.292 RESID 308 (I): ----- ----- ----- ----- ----- 0.920 RESID 309 (V): ----- ----- ----- ----- ----- 0.777 RESID 310 (Y): ----- ----- ----- ----- ----- 0.009 RESID 311 (K): ----- ----- ----- ----- ----- 0.051 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 42 Average Difference: -0.386 +/- 0.463 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.387 0.199 RESID 269 (Q): H 8.478 8.478 8.523 -0.045 RESID 271 (G): H 8.808 8.808 8.734 0.074 RESID 272 (G): H 8.702 8.702 7.926 0.776 RESID 273 (G): H 8.438 8.438 8.412 0.026 RESID 274 (K): H 8.267 8.267 8.200 0.067 RESID 275 (V): H 8.312 8.312 7.826 0.486 RESID 276 (Q): H 8.624 8.624 7.285 1.339 RESID 277 (I): H 8.479 8.479 8.519 -0.040 RESID 278 (I): H 8.447 8.447 8.293 0.154 RESID 279 (N): H 8.691 8.691 8.447 0.244 RESID 280 (K): H 8.499 8.499 8.236 0.263 RESID 281 (K): H 8.407 8.407 8.232 0.175 RESID 282 (L): H 8.257 8.257 7.497 0.760 RESID 283 (D): H 8.440 8.440 7.888 0.552 RESID 284 (L): H 8.496 8.496 8.482 0.014 RESID 285 (S): H 8.439 8.439 8.702 -0.263 RESID 286 (N): H 8.370 8.370 8.298 0.072 RESID 287 (V): H 8.036 8.036 7.961 0.075 RESID 288 (Q): H 8.556 8.556 8.079 0.477 RESID 289 (S): H 8.442 8.442 8.360 0.082 RESID 290 (K): H 8.523 8.523 8.209 0.314 RESID 291 (C): H 8.464 8.464 8.012 0.452 RESID 292 (G): H 8.630 8.630 7.654 0.976 RESID 293 (S): H 8.363 8.363 8.303 0.060 RESID 294 (K): H 8.593 8.593 8.506 0.087 RESID 295 (D): H 8.282 8.282 8.384 -0.102 RESID 296 (N): H 8.372 8.372 8.120 0.252 RESID 297 (I): H 8.080 8.080 8.161 -0.081 RESID 298 (K): H 8.428 8.428 8.111 0.317 RESID 299 (H): H 8.512 8.512 7.935 0.577 RESID 300 (V): H 8.319 8.319 6.765 1.554 RESID 302 (G): H 8.794 8.794 8.432 0.362 RESID 303 (G): H 8.461 8.461 8.417 0.044 RESID 304 (G): H 8.465 8.465 7.706 0.759 RESID 305 (S): H 8.344 8.344 8.213 0.131 RESID 306 (V): H 8.291 8.291 8.373 -0.082 RESID 307 (Q): H 8.559 8.559 8.853 -0.294 RESID 308 (I): H 8.415 8.415 7.259 1.156 RESID 309 (V): H 8.336 8.336 7.825 0.511 RESID 310 (Y): H 8.598 8.598 8.456 0.142 RESID 311 (K): H 8.291 8.291 8.579 -0.288 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.045 RESID 271 (G): ----- ----- ----- ----- ----- 0.074 RESID 272 (G): ----- ----- ----- ----- ----- 0.776 RESID 273 (G): ----- ----- ----- ----- ----- 0.026 RESID 274 (K): ----- ----- ----- ----- ----- 0.067 RESID 275 (V): ----- ----- ----- ----- ----- 0.486 RESID 276 (Q): ----- ----- ----- ----- ----- 1.339 RESID 277 (I): ----- ----- ----- ----- ----- -0.040 RESID 278 (I): ----- ----- ----- ----- ----- 0.154 RESID 279 (N): ----- ----- ----- ----- ----- 0.244 RESID 280 (K): ----- ----- ----- ----- ----- 0.263 RESID 281 (K): ----- ----- ----- ----- ----- 0.175 RESID 282 (L): ----- ----- ----- ----- ----- 0.760 RESID 283 (D): ----- ----- ----- ----- ----- 0.552 RESID 284 (L): ----- ----- ----- ----- ----- 0.014 RESID 285 (S): ----- ----- ----- ----- ----- -0.263 RESID 286 (N): ----- ----- ----- ----- ----- 0.072 RESID 287 (V): ----- ----- ----- ----- ----- 0.075 RESID 288 (Q): ----- ----- ----- ----- ----- 0.477 RESID 289 (S): ----- ----- ----- ----- ----- 0.082 RESID 290 (K): ----- ----- ----- ----- ----- 0.314 RESID 291 (C): ----- ----- ----- ----- ----- 0.452 RESID 292 (G): ----- ----- ----- ----- ----- 0.976 RESID 293 (S): ----- ----- ----- ----- ----- 0.060 RESID 294 (K): ----- ----- ----- ----- ----- 0.087 RESID 295 (D): ----- ----- ----- ----- ----- -0.102 RESID 296 (N): ----- ----- ----- ----- ----- 0.252 RESID 297 (I): ----- ----- ----- ----- ----- -0.081 RESID 298 (K): ----- ----- ----- ----- ----- 0.317 RESID 299 (H): ----- ----- ----- ----- ----- 0.577 RESID 300 (V): ----- ----- ----- ----- ----- 1.554 RESID 302 (G): ----- ----- ----- ----- ----- 0.362 RESID 303 (G): ----- ----- ----- ----- ----- 0.044 RESID 304 (G): ----- ----- ----- ----- ----- 0.759 RESID 305 (S): ----- ----- ----- ----- ----- 0.131 RESID 306 (V): ----- ----- ----- ----- ----- -0.082 RESID 307 (Q): ----- ----- ----- ----- ----- -0.294 RESID 308 (I): ----- ----- ----- ----- ----- 1.156 RESID 309 (V): ----- ----- ----- ----- ----- 0.511 RESID 310 (Y): ----- ----- ----- ----- ----- 0.142 RESID 311 (K): ----- ----- ----- ----- ----- -0.288 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 42 Average Difference: -0.294 +/- 0.418 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.678 -0.092 RESID 269 (Q): H 8.478 8.478 8.766 -0.288 RESID 271 (G): H 8.808 8.808 7.683 1.125 RESID 272 (G): H 8.702 8.702 8.042 0.660 RESID 273 (G): H 8.438 8.438 8.283 0.155 RESID 274 (K): H 8.267 8.267 8.248 0.019 RESID 275 (V): H 8.312 8.312 8.062 0.250 RESID 276 (Q): H 8.624 8.624 8.305 0.319 RESID 277 (I): H 8.479 8.479 7.696 0.783 RESID 278 (I): H 8.447 8.447 8.437 0.010 RESID 279 (N): H 8.691 8.691 8.245 0.447 RESID 280 (K): H 8.499 8.499 8.673 -0.174 RESID 281 (K): H 8.407 8.407 8.358 0.049 RESID 282 (L): H 8.257 8.257 7.473 0.784 RESID 283 (D): H 8.440 8.440 8.183 0.257 RESID 284 (L): H 8.496 8.496 8.233 0.263 RESID 285 (S): H 8.439 8.439 8.627 -0.188 RESID 286 (N): H 8.370 8.370 8.413 -0.043 RESID 287 (V): H 8.036 8.036 8.205 -0.169 RESID 288 (Q): H 8.556 8.556 8.109 0.447 RESID 289 (S): H 8.442 8.442 7.702 0.740 RESID 290 (K): H 8.523 8.523 7.919 0.604 RESID 291 (C): H 8.464 8.464 8.615 -0.151 RESID 292 (G): H 8.630 8.630 7.660 0.970 RESID 293 (S): H 8.363 8.363 8.195 0.168 RESID 294 (K): H 8.593 8.593 8.787 -0.194 RESID 295 (D): H 8.282 8.282 8.535 -0.253 RESID 296 (N): H 8.372 8.372 7.664 0.708 RESID 297 (I): H 8.080 8.080 8.076 0.004 RESID 298 (K): H 8.428 8.428 7.327 1.101 RESID 299 (H): H 8.512 8.512 8.180 0.332 RESID 300 (V): H 8.319 8.319 7.935 0.384 RESID 302 (G): H 8.794 8.794 8.764 0.030 RESID 303 (G): H 8.461 8.461 8.038 0.423 RESID 304 (G): H 8.465 8.465 8.554 -0.089 RESID 305 (S): H 8.344 8.344 8.040 0.304 RESID 306 (V): H 8.291 8.291 8.515 -0.224 RESID 307 (Q): H 8.559 8.559 8.646 -0.087 RESID 308 (I): H 8.415 8.415 7.782 0.633 RESID 309 (V): H 8.336 8.336 7.708 0.628 RESID 310 (Y): H 8.598 8.598 7.952 0.646 RESID 311 (K): H 8.291 8.291 8.554 -0.263 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.288 RESID 271 (G): ----- ----- ----- ----- ----- 1.125 RESID 272 (G): ----- ----- ----- ----- ----- 0.660 RESID 273 (G): ----- ----- ----- ----- ----- 0.155 RESID 274 (K): ----- ----- ----- ----- ----- 0.019 RESID 275 (V): ----- ----- ----- ----- ----- 0.250 RESID 276 (Q): ----- ----- ----- ----- ----- 0.319 RESID 277 (I): ----- ----- ----- ----- ----- 0.783 RESID 278 (I): ----- ----- ----- ----- ----- 0.010 RESID 279 (N): ----- ----- ----- ----- ----- 0.447 RESID 280 (K): ----- ----- ----- ----- ----- -0.174 RESID 281 (K): ----- ----- ----- ----- ----- 0.049 RESID 282 (L): ----- ----- ----- ----- ----- 0.784 RESID 283 (D): ----- ----- ----- ----- ----- 0.257 RESID 284 (L): ----- ----- ----- ----- ----- 0.263 RESID 285 (S): ----- ----- ----- ----- ----- -0.188 RESID 286 (N): ----- ----- ----- ----- ----- -0.043 RESID 287 (V): ----- ----- ----- ----- ----- -0.169 RESID 288 (Q): ----- ----- ----- ----- ----- 0.447 RESID 289 (S): ----- ----- ----- ----- ----- 0.740 RESID 290 (K): ----- ----- ----- ----- ----- 0.604 RESID 291 (C): ----- ----- ----- ----- ----- -0.151 RESID 292 (G): ----- ----- ----- ----- ----- 0.970 RESID 293 (S): ----- ----- ----- ----- ----- 0.168 RESID 294 (K): ----- ----- ----- ----- ----- -0.194 RESID 295 (D): ----- ----- ----- ----- ----- -0.253 RESID 296 (N): ----- ----- ----- ----- ----- 0.708 RESID 297 (I): ----- ----- ----- ----- ----- 0.004 RESID 298 (K): ----- ----- ----- ----- ----- 1.101 RESID 299 (H): ----- ----- ----- ----- ----- 0.332 RESID 300 (V): ----- ----- ----- ----- ----- 0.384 RESID 302 (G): ----- ----- ----- ----- ----- 0.030 RESID 303 (G): ----- ----- ----- ----- ----- 0.423 RESID 304 (G): ----- ----- ----- ----- ----- -0.089 RESID 305 (S): ----- ----- ----- ----- ----- 0.304 RESID 306 (V): ----- ----- ----- ----- ----- -0.224 RESID 307 (Q): ----- ----- ----- ----- ----- -0.087 RESID 308 (I): ----- ----- ----- ----- ----- 0.633 RESID 309 (V): ----- ----- ----- ----- ----- 0.628 RESID 310 (Y): ----- ----- ----- ----- ----- 0.646 RESID 311 (K): ----- ----- ----- ----- ----- -0.263 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 42 Average Difference: -0.263 +/- 0.399 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 7.940 0.646 RESID 269 (Q): H 8.478 8.478 8.279 0.199 RESID 271 (G): H 8.808 8.808 8.509 0.299 RESID 272 (G): H 8.702 8.702 8.042 0.660 RESID 273 (G): H 8.438 8.438 8.059 0.379 RESID 274 (K): H 8.267 8.267 8.091 0.176 RESID 275 (V): H 8.312 8.312 7.858 0.454 RESID 276 (Q): H 8.624 8.624 8.533 0.091 RESID 277 (I): H 8.479 8.479 8.513 -0.034 RESID 278 (I): H 8.447 8.447 7.901 0.546 RESID 279 (N): H 8.691 8.691 8.023 0.668 RESID 280 (K): H 8.499 8.499 8.506 -0.007 RESID 281 (K): H 8.407 8.407 8.563 -0.156 RESID 282 (L): H 8.257 8.257 7.617 0.640 RESID 283 (D): H 8.440 8.440 8.210 0.230 RESID 284 (L): H 8.496 8.496 8.440 0.056 RESID 285 (S): H 8.439 8.439 8.755 -0.316 RESID 286 (N): H 8.370 8.370 8.290 0.080 RESID 287 (V): H 8.036 8.036 7.450 0.586 RESID 288 (Q): H 8.556 8.556 8.447 0.109 RESID 289 (S): H 8.442 8.442 8.420 0.022 RESID 290 (K): H 8.523 8.523 7.520 1.003 RESID 291 (C): H 8.464 8.464 8.756 -0.292 RESID 292 (G): H 8.630 8.630 8.720 -0.090 RESID 293 (S): H 8.363 8.363 8.118 0.245 RESID 294 (K): H 8.593 8.593 8.622 -0.029 RESID 295 (D): H 8.282 8.282 9.009 -0.727 RESID 296 (N): H 8.372 8.372 8.566 -0.194 RESID 297 (I): H 8.080 8.080 7.938 0.142 RESID 298 (K): H 8.428 8.428 7.628 0.800 RESID 299 (H): H 8.512 8.512 8.527 -0.015 RESID 300 (V): H 8.319 8.319 7.605 0.714 RESID 302 (G): H 8.794 8.794 8.759 0.035 RESID 303 (G): H 8.461 8.461 7.995 0.466 RESID 304 (G): H 8.465 8.465 7.579 0.886 RESID 305 (S): H 8.344 8.344 8.120 0.224 RESID 306 (V): H 8.291 8.291 8.643 -0.352 RESID 307 (Q): H 8.559 8.559 8.195 0.364 RESID 308 (I): H 8.415 8.415 7.153 1.262 RESID 309 (V): H 8.336 8.336 7.695 0.641 RESID 310 (Y): H 8.598 8.598 8.708 -0.110 RESID 311 (K): H 8.291 8.291 8.857 -0.566 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.199 RESID 271 (G): ----- ----- ----- ----- ----- 0.299 RESID 272 (G): ----- ----- ----- ----- ----- 0.660 RESID 273 (G): ----- ----- ----- ----- ----- 0.379 RESID 274 (K): ----- ----- ----- ----- ----- 0.176 RESID 275 (V): ----- ----- ----- ----- ----- 0.454 RESID 276 (Q): ----- ----- ----- ----- ----- 0.091 RESID 277 (I): ----- ----- ----- ----- ----- -0.034 RESID 278 (I): ----- ----- ----- ----- ----- 0.546 RESID 279 (N): ----- ----- ----- ----- ----- 0.668 RESID 280 (K): ----- ----- ----- ----- ----- -0.007 RESID 281 (K): ----- ----- ----- ----- ----- -0.156 RESID 282 (L): ----- ----- ----- ----- ----- 0.640 RESID 283 (D): ----- ----- ----- ----- ----- 0.230 RESID 284 (L): ----- ----- ----- ----- ----- 0.056 RESID 285 (S): ----- ----- ----- ----- ----- -0.316 RESID 286 (N): ----- ----- ----- ----- ----- 0.080 RESID 287 (V): ----- ----- ----- ----- ----- 0.586 RESID 288 (Q): ----- ----- ----- ----- ----- 0.109 RESID 289 (S): ----- ----- ----- ----- ----- 0.022 RESID 290 (K): ----- ----- ----- ----- ----- 1.003 RESID 291 (C): ----- ----- ----- ----- ----- -0.292 RESID 292 (G): ----- ----- ----- ----- ----- -0.090 RESID 293 (S): ----- ----- ----- ----- ----- 0.245 RESID 294 (K): ----- ----- ----- ----- ----- -0.029 RESID 295 (D): ----- ----- ----- ----- ----- -0.727 RESID 296 (N): ----- ----- ----- ----- ----- -0.194 RESID 297 (I): ----- ----- ----- ----- ----- 0.142 RESID 298 (K): ----- ----- ----- ----- ----- 0.800 RESID 299 (H): ----- ----- ----- ----- ----- -0.015 RESID 300 (V): ----- ----- ----- ----- ----- 0.714 RESID 302 (G): ----- ----- ----- ----- ----- 0.035 RESID 303 (G): ----- ----- ----- ----- ----- 0.466 RESID 304 (G): ----- ----- ----- ----- ----- 0.886 RESID 305 (S): ----- ----- ----- ----- ----- 0.224 RESID 306 (V): ----- ----- ----- ----- ----- -0.352 RESID 307 (Q): ----- ----- ----- ----- ----- 0.364 RESID 308 (I): ----- ----- ----- ----- ----- 1.262 RESID 309 (V): ----- ----- ----- ----- ----- 0.641 RESID 310 (Y): ----- ----- ----- ----- ----- -0.110 RESID 311 (K): ----- ----- ----- ----- ----- -0.566 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 42 Average Difference: -0.232 +/- 0.424 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.582 0.004 RESID 269 (Q): H 8.478 8.478 8.184 0.294 RESID 271 (G): H 8.808 8.808 8.251 0.557 RESID 272 (G): H 8.702 8.702 8.402 0.300 RESID 273 (G): H 8.438 8.438 8.093 0.345 RESID 274 (K): H 8.267 8.267 8.143 0.124 RESID 275 (V): H 8.312 8.312 7.992 0.320 RESID 276 (Q): H 8.624 8.624 8.131 0.493 RESID 277 (I): H 8.479 8.479 7.435 1.044 RESID 278 (I): H 8.447 8.447 8.133 0.314 RESID 279 (N): H 8.691 8.691 8.514 0.177 RESID 280 (K): H 8.499 8.499 7.836 0.663 RESID 281 (K): H 8.407 8.407 8.174 0.233 RESID 282 (L): H 8.257 8.257 7.505 0.752 RESID 283 (D): H 8.440 8.440 7.552 0.888 RESID 284 (L): H 8.496 8.496 8.469 0.027 RESID 285 (S): H 8.439 8.439 9.006 -0.567 RESID 286 (N): H 8.370 8.370 8.475 -0.105 RESID 287 (V): H 8.036 8.036 7.444 0.592 RESID 288 (Q): H 8.556 8.556 8.294 0.262 RESID 289 (S): H 8.442 8.442 8.486 -0.044 RESID 290 (K): H 8.523 8.523 7.627 0.896 RESID 291 (C): H 8.464 8.464 8.949 -0.485 RESID 292 (G): H 8.630 8.630 8.208 0.422 RESID 293 (S): H 8.363 8.363 7.750 0.613 RESID 294 (K): H 8.593 8.593 8.699 -0.106 RESID 295 (D): H 8.282 8.282 8.514 -0.232 RESID 296 (N): H 8.372 8.372 7.959 0.413 RESID 297 (I): H 8.080 8.080 8.253 -0.173 RESID 298 (K): H 8.428 8.428 7.611 0.817 RESID 299 (H): H 8.512 8.512 7.492 1.020 RESID 300 (V): H 8.319 8.319 7.189 1.130 RESID 302 (G): H 8.794 8.794 8.838 -0.044 RESID 303 (G): H 8.461 8.461 8.173 0.288 RESID 304 (G): H 8.465 8.465 8.332 0.133 RESID 305 (S): H 8.344 8.344 8.163 0.181 RESID 306 (V): H 8.291 8.291 8.285 0.006 RESID 307 (Q): H 8.559 8.559 8.736 -0.177 RESID 308 (I): H 8.415 8.415 7.658 0.757 RESID 309 (V): H 8.336 8.336 7.336 1.000 RESID 310 (Y): H 8.598 8.598 8.586 0.012 RESID 311 (K): H 8.291 8.291 8.552 -0.261 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.294 RESID 271 (G): ----- ----- ----- ----- ----- 0.557 RESID 272 (G): ----- ----- ----- ----- ----- 0.300 RESID 273 (G): ----- ----- ----- ----- ----- 0.345 RESID 274 (K): ----- ----- ----- ----- ----- 0.124 RESID 275 (V): ----- ----- ----- ----- ----- 0.320 RESID 276 (Q): ----- ----- ----- ----- ----- 0.493 RESID 277 (I): ----- ----- ----- ----- ----- 1.044 RESID 278 (I): ----- ----- ----- ----- ----- 0.314 RESID 279 (N): ----- ----- ----- ----- ----- 0.177 RESID 280 (K): ----- ----- ----- ----- ----- 0.663 RESID 281 (K): ----- ----- ----- ----- ----- 0.233 RESID 282 (L): ----- ----- ----- ----- ----- 0.752 RESID 283 (D): ----- ----- ----- ----- ----- 0.888 RESID 284 (L): ----- ----- ----- ----- ----- 0.027 RESID 285 (S): ----- ----- ----- ----- ----- -0.567 RESID 286 (N): ----- ----- ----- ----- ----- -0.105 RESID 287 (V): ----- ----- ----- ----- ----- 0.592 RESID 288 (Q): ----- ----- ----- ----- ----- 0.262 RESID 289 (S): ----- ----- ----- ----- ----- -0.044 RESID 290 (K): ----- ----- ----- ----- ----- 0.896 RESID 291 (C): ----- ----- ----- ----- ----- -0.485 RESID 292 (G): ----- ----- ----- ----- ----- 0.422 RESID 293 (S): ----- ----- ----- ----- ----- 0.613 RESID 294 (K): ----- ----- ----- ----- ----- -0.106 RESID 295 (D): ----- ----- ----- ----- ----- -0.232 RESID 296 (N): ----- ----- ----- ----- ----- 0.413 RESID 297 (I): ----- ----- ----- ----- ----- -0.173 RESID 298 (K): ----- ----- ----- ----- ----- 0.817 RESID 299 (H): ----- ----- ----- ----- ----- 1.020 RESID 300 (V): ----- ----- ----- ----- ----- 1.130 RESID 302 (G): ----- ----- ----- ----- ----- -0.044 RESID 303 (G): ----- ----- ----- ----- ----- 0.288 RESID 304 (G): ----- ----- ----- ----- ----- 0.133 RESID 305 (S): ----- ----- ----- ----- ----- 0.181 RESID 306 (V): ----- ----- ----- ----- ----- 0.006 RESID 307 (Q): ----- ----- ----- ----- ----- -0.177 RESID 308 (I): ----- ----- ----- ----- ----- 0.757 RESID 309 (V): ----- ----- ----- ----- ----- 1.000 RESID 310 (Y): ----- ----- ----- ----- ----- 0.012 RESID 311 (K): ----- ----- ----- ----- ----- -0.261 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 42 Average Difference: -0.307 +/- 0.427 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 7.192 1.394 RESID 269 (Q): H 8.478 8.478 8.513 -0.035 RESID 271 (G): H 8.808 8.808 8.944 -0.136 RESID 272 (G): H 8.702 8.702 7.586 1.116 RESID 273 (G): H 8.438 8.438 7.742 0.696 RESID 274 (K): H 8.267 8.267 8.166 0.101 RESID 275 (V): H 8.312 8.312 7.989 0.323 RESID 276 (Q): H 8.624 8.624 7.836 0.788 RESID 277 (I): H 8.479 8.479 8.170 0.309 RESID 278 (I): H 8.447 8.447 7.965 0.482 RESID 279 (N): H 8.691 8.691 8.085 0.606 RESID 280 (K): H 8.499 8.499 8.757 -0.258 RESID 281 (K): H 8.407 8.407 8.446 -0.039 RESID 282 (L): H 8.257 8.257 7.752 0.505 RESID 283 (D): H 8.440 8.440 8.429 0.011 RESID 284 (L): H 8.496 8.496 7.735 0.761 RESID 285 (S): H 8.439 8.439 8.135 0.304 RESID 286 (N): H 8.370 8.370 8.927 -0.557 RESID 287 (V): H 8.036 8.036 8.180 -0.144 RESID 288 (Q): H 8.556 8.556 7.923 0.633 RESID 289 (S): H 8.442 8.442 8.190 0.252 RESID 290 (K): H 8.523 8.523 8.181 0.342 RESID 291 (C): H 8.464 8.464 8.010 0.454 RESID 292 (G): H 8.630 8.630 7.553 1.077 RESID 293 (S): H 8.363 8.363 8.326 0.037 RESID 294 (K): H 8.593 8.593 8.712 -0.119 RESID 295 (D): H 8.282 8.282 8.275 0.007 RESID 296 (N): H 8.372 8.372 8.187 0.185 RESID 297 (I): H 8.080 8.080 8.017 0.063 RESID 298 (K): H 8.428 8.428 8.412 0.016 RESID 299 (H): H 8.512 8.512 8.045 0.467 RESID 300 (V): H 8.319 8.319 8.389 -0.070 RESID 302 (G): H 8.794 8.794 8.118 0.676 RESID 303 (G): H 8.461 8.461 8.490 -0.029 RESID 304 (G): H 8.465 8.465 7.971 0.494 RESID 305 (S): H 8.344 8.344 8.210 0.134 RESID 306 (V): H 8.291 8.291 7.559 0.732 RESID 307 (Q): H 8.559 8.559 8.467 0.092 RESID 308 (I): H 8.415 8.415 7.413 1.002 RESID 309 (V): H 8.336 8.336 6.777 1.559 RESID 310 (Y): H 8.598 8.598 8.585 0.013 RESID 311 (K): H 8.291 8.291 8.532 -0.241 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.035 RESID 271 (G): ----- ----- ----- ----- ----- -0.136 RESID 272 (G): ----- ----- ----- ----- ----- 1.116 RESID 273 (G): ----- ----- ----- ----- ----- 0.696 RESID 274 (K): ----- ----- ----- ----- ----- 0.101 RESID 275 (V): ----- ----- ----- ----- ----- 0.323 RESID 276 (Q): ----- ----- ----- ----- ----- 0.788 RESID 277 (I): ----- ----- ----- ----- ----- 0.309 RESID 278 (I): ----- ----- ----- ----- ----- 0.482 RESID 279 (N): ----- ----- ----- ----- ----- 0.606 RESID 280 (K): ----- ----- ----- ----- ----- -0.258 RESID 281 (K): ----- ----- ----- ----- ----- -0.039 RESID 282 (L): ----- ----- ----- ----- ----- 0.505 RESID 283 (D): ----- ----- ----- ----- ----- 0.011 RESID 284 (L): ----- ----- ----- ----- ----- 0.761 RESID 285 (S): ----- ----- ----- ----- ----- 0.304 RESID 286 (N): ----- ----- ----- ----- ----- -0.557 RESID 287 (V): ----- ----- ----- ----- ----- -0.144 RESID 288 (Q): ----- ----- ----- ----- ----- 0.633 RESID 289 (S): ----- ----- ----- ----- ----- 0.252 RESID 290 (K): ----- ----- ----- ----- ----- 0.342 RESID 291 (C): ----- ----- ----- ----- ----- 0.454 RESID 292 (G): ----- ----- ----- ----- ----- 1.077 RESID 293 (S): ----- ----- ----- ----- ----- 0.037 RESID 294 (K): ----- ----- ----- ----- ----- -0.119 RESID 295 (D): ----- ----- ----- ----- ----- 0.007 RESID 296 (N): ----- ----- ----- ----- ----- 0.185 RESID 297 (I): ----- ----- ----- ----- ----- 0.063 RESID 298 (K): ----- ----- ----- ----- ----- 0.016 RESID 299 (H): ----- ----- ----- ----- ----- 0.467 RESID 300 (V): ----- ----- ----- ----- ----- -0.070 RESID 302 (G): ----- ----- ----- ----- ----- 0.676 RESID 303 (G): ----- ----- ----- ----- ----- -0.029 RESID 304 (G): ----- ----- ----- ----- ----- 0.494 RESID 305 (S): ----- ----- ----- ----- ----- 0.134 RESID 306 (V): ----- ----- ----- ----- ----- 0.732 RESID 307 (Q): ----- ----- ----- ----- ----- 0.092 RESID 308 (I): ----- ----- ----- ----- ----- 1.002 RESID 309 (V): ----- ----- ----- ----- ----- 1.559 RESID 310 (Y): ----- ----- ----- ----- ----- 0.013 RESID 311 (K): ----- ----- ----- ----- ----- -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 42 Average Difference: -0.333 +/- 0.462 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 7.587 0.999 RESID 269 (Q): H 8.478 8.478 7.818 0.660 RESID 271 (G): H 8.808 8.808 8.576 0.232 RESID 272 (G): H 8.702 8.702 7.799 0.903 RESID 273 (G): H 8.438 8.438 8.325 0.113 RESID 274 (K): H 8.267 8.267 8.168 0.099 RESID 275 (V): H 8.312 8.312 7.945 0.367 RESID 276 (Q): H 8.624 8.624 8.475 0.149 RESID 277 (I): H 8.479 8.479 8.039 0.440 RESID 278 (I): H 8.447 8.447 7.883 0.564 RESID 279 (N): H 8.691 8.691 8.175 0.516 RESID 280 (K): H 8.499 8.499 8.610 -0.111 RESID 281 (K): H 8.407 8.407 8.241 0.166 RESID 282 (L): H 8.257 8.257 7.677 0.580 RESID 283 (D): H 8.440 8.440 8.022 0.418 RESID 284 (L): H 8.496 8.496 8.505 -0.009 RESID 285 (S): H 8.439 8.439 8.820 -0.381 RESID 286 (N): H 8.370 8.370 8.115 0.255 RESID 287 (V): H 8.036 8.036 7.720 0.316 RESID 288 (Q): H 8.556 8.556 7.540 1.016 RESID 289 (S): H 8.442 8.442 8.490 -0.048 RESID 290 (K): H 8.523 8.523 7.838 0.685 RESID 291 (C): H 8.464 8.464 8.289 0.175 RESID 292 (G): H 8.630 8.630 8.156 0.474 RESID 293 (S): H 8.363 8.363 7.596 0.767 RESID 294 (K): H 8.593 8.593 8.824 -0.231 RESID 295 (D): H 8.282 8.282 8.660 -0.378 RESID 296 (N): H 8.372 8.372 7.941 0.431 RESID 297 (I): H 8.080 8.080 7.360 0.720 RESID 298 (K): H 8.428 8.428 8.300 0.128 RESID 299 (H): H 8.512 8.512 7.700 0.812 RESID 300 (V): H 8.319 8.319 7.578 0.741 RESID 302 (G): H 8.794 8.794 8.005 0.789 RESID 303 (G): H 8.461 8.461 8.034 0.427 RESID 304 (G): H 8.465 8.465 7.476 0.989 RESID 305 (S): H 8.344 8.344 8.613 -0.269 RESID 306 (V): H 8.291 8.291 7.910 0.381 RESID 307 (Q): H 8.559 8.559 7.667 0.892 RESID 308 (I): H 8.415 8.415 8.235 0.180 RESID 309 (V): H 8.336 8.336 7.784 0.552 RESID 310 (Y): H 8.598 8.598 8.777 -0.179 RESID 311 (K): H 8.291 8.291 8.562 -0.271 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.660 RESID 271 (G): ----- ----- ----- ----- ----- 0.232 RESID 272 (G): ----- ----- ----- ----- ----- 0.903 RESID 273 (G): ----- ----- ----- ----- ----- 0.113 RESID 274 (K): ----- ----- ----- ----- ----- 0.099 RESID 275 (V): ----- ----- ----- ----- ----- 0.367 RESID 276 (Q): ----- ----- ----- ----- ----- 0.149 RESID 277 (I): ----- ----- ----- ----- ----- 0.440 RESID 278 (I): ----- ----- ----- ----- ----- 0.564 RESID 279 (N): ----- ----- ----- ----- ----- 0.516 RESID 280 (K): ----- ----- ----- ----- ----- -0.111 RESID 281 (K): ----- ----- ----- ----- ----- 0.166 RESID 282 (L): ----- ----- ----- ----- ----- 0.580 RESID 283 (D): ----- ----- ----- ----- ----- 0.418 RESID 284 (L): ----- ----- ----- ----- ----- -0.009 RESID 285 (S): ----- ----- ----- ----- ----- -0.381 RESID 286 (N): ----- ----- ----- ----- ----- 0.255 RESID 287 (V): ----- ----- ----- ----- ----- 0.316 RESID 288 (Q): ----- ----- ----- ----- ----- 1.016 RESID 289 (S): ----- ----- ----- ----- ----- -0.048 RESID 290 (K): ----- ----- ----- ----- ----- 0.685 RESID 291 (C): ----- ----- ----- ----- ----- 0.175 RESID 292 (G): ----- ----- ----- ----- ----- 0.474 RESID 293 (S): ----- ----- ----- ----- ----- 0.767 RESID 294 (K): ----- ----- ----- ----- ----- -0.231 RESID 295 (D): ----- ----- ----- ----- ----- -0.378 RESID 296 (N): ----- ----- ----- ----- ----- 0.431 RESID 297 (I): ----- ----- ----- ----- ----- 0.720 RESID 298 (K): ----- ----- ----- ----- ----- 0.128 RESID 299 (H): ----- ----- ----- ----- ----- 0.812 RESID 300 (V): ----- ----- ----- ----- ----- 0.741 RESID 302 (G): ----- ----- ----- ----- ----- 0.789 RESID 303 (G): ----- ----- ----- ----- ----- 0.427 RESID 304 (G): ----- ----- ----- ----- ----- 0.989 RESID 305 (S): ----- ----- ----- ----- ----- -0.269 RESID 306 (V): ----- ----- ----- ----- ----- 0.381 RESID 307 (Q): ----- ----- ----- ----- ----- 0.892 RESID 308 (I): ----- ----- ----- ----- ----- 0.180 RESID 309 (V): ----- ----- ----- ----- ----- 0.552 RESID 310 (Y): ----- ----- ----- ----- ----- -0.179 RESID 311 (K): ----- ----- ----- ----- ----- -0.271 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 42 Average Difference: -0.358 +/- 0.396 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.140 0.446 RESID 269 (Q): H 8.478 8.478 8.844 -0.366 RESID 271 (G): H 8.808 8.808 8.499 0.309 RESID 272 (G): H 8.702 8.702 8.289 0.413 RESID 273 (G): H 8.438 8.438 7.750 0.688 RESID 274 (K): H 8.267 8.267 8.610 -0.343 RESID 275 (V): H 8.312 8.312 7.980 0.332 RESID 276 (Q): H 8.624 8.624 7.692 0.932 RESID 277 (I): H 8.479 8.479 8.678 -0.199 RESID 278 (I): H 8.447 8.447 8.075 0.372 RESID 279 (N): H 8.691 8.691 8.096 0.595 RESID 280 (K): H 8.499 8.499 8.583 -0.084 RESID 281 (K): H 8.407 8.407 8.392 0.015 RESID 282 (L): H 8.257 8.257 7.433 0.824 RESID 283 (D): H 8.440 8.440 7.722 0.718 RESID 284 (L): H 8.496 8.496 8.259 0.237 RESID 285 (S): H 8.439 8.439 8.488 -0.049 RESID 286 (N): H 8.370 8.370 9.130 -0.760 RESID 287 (V): H 8.036 8.036 7.927 0.109 RESID 288 (Q): H 8.556 8.556 7.664 0.892 RESID 289 (S): H 8.442 8.442 7.795 0.647 RESID 290 (K): H 8.523 8.523 7.495 1.028 RESID 291 (C): H 8.464 8.464 9.188 -0.724 RESID 292 (G): H 8.630 8.630 8.085 0.545 RESID 293 (S): H 8.363 8.363 7.959 0.404 RESID 294 (K): H 8.593 8.593 8.685 -0.092 RESID 295 (D): H 8.282 8.282 8.564 -0.282 RESID 296 (N): H 8.372 8.372 7.876 0.496 RESID 297 (I): H 8.080 8.080 8.205 -0.125 RESID 298 (K): H 8.428 8.428 7.922 0.506 RESID 299 (H): H 8.512 8.512 8.299 0.213 RESID 300 (V): H 8.319 8.319 7.609 0.710 RESID 302 (G): H 8.794 8.794 7.763 1.031 RESID 303 (G): H 8.461 8.461 8.600 -0.139 RESID 304 (G): H 8.465 8.465 8.451 0.014 RESID 305 (S): H 8.344 8.344 7.662 0.682 RESID 306 (V): H 8.291 8.291 8.681 -0.390 RESID 307 (Q): H 8.559 8.559 8.627 -0.068 RESID 308 (I): H 8.415 8.415 8.062 0.353 RESID 309 (V): H 8.336 8.336 8.008 0.328 RESID 310 (Y): H 8.598 8.598 8.130 0.468 RESID 311 (K): H 8.291 8.291 8.441 -0.150 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.366 RESID 271 (G): ----- ----- ----- ----- ----- 0.309 RESID 272 (G): ----- ----- ----- ----- ----- 0.413 RESID 273 (G): ----- ----- ----- ----- ----- 0.688 RESID 274 (K): ----- ----- ----- ----- ----- -0.343 RESID 275 (V): ----- ----- ----- ----- ----- 0.332 RESID 276 (Q): ----- ----- ----- ----- ----- 0.932 RESID 277 (I): ----- ----- ----- ----- ----- -0.199 RESID 278 (I): ----- ----- ----- ----- ----- 0.372 RESID 279 (N): ----- ----- ----- ----- ----- 0.595 RESID 280 (K): ----- ----- ----- ----- ----- -0.084 RESID 281 (K): ----- ----- ----- ----- ----- 0.015 RESID 282 (L): ----- ----- ----- ----- ----- 0.824 RESID 283 (D): ----- ----- ----- ----- ----- 0.718 RESID 284 (L): ----- ----- ----- ----- ----- 0.237 RESID 285 (S): ----- ----- ----- ----- ----- -0.049 RESID 286 (N): ----- ----- ----- ----- ----- -0.760 RESID 287 (V): ----- ----- ----- ----- ----- 0.109 RESID 288 (Q): ----- ----- ----- ----- ----- 0.892 RESID 289 (S): ----- ----- ----- ----- ----- 0.647 RESID 290 (K): ----- ----- ----- ----- ----- 1.028 RESID 291 (C): ----- ----- ----- ----- ----- -0.724 RESID 292 (G): ----- ----- ----- ----- ----- 0.545 RESID 293 (S): ----- ----- ----- ----- ----- 0.404 RESID 294 (K): ----- ----- ----- ----- ----- -0.092 RESID 295 (D): ----- ----- ----- ----- ----- -0.282 RESID 296 (N): ----- ----- ----- ----- ----- 0.496 RESID 297 (I): ----- ----- ----- ----- ----- -0.125 RESID 298 (K): ----- ----- ----- ----- ----- 0.506 RESID 299 (H): ----- ----- ----- ----- ----- 0.213 RESID 300 (V): ----- ----- ----- ----- ----- 0.710 RESID 302 (G): ----- ----- ----- ----- ----- 1.031 RESID 303 (G): ----- ----- ----- ----- ----- -0.139 RESID 304 (G): ----- ----- ----- ----- ----- 0.014 RESID 305 (S): ----- ----- ----- ----- ----- 0.682 RESID 306 (V): ----- ----- ----- ----- ----- -0.390 RESID 307 (Q): ----- ----- ----- ----- ----- -0.068 RESID 308 (I): ----- ----- ----- ----- ----- 0.353 RESID 309 (V): ----- ----- ----- ----- ----- 0.328 RESID 310 (Y): ----- ----- ----- ----- ----- 0.468 RESID 311 (K): ----- ----- ----- ----- ----- -0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 42 Average Difference: -0.251 +/- 0.455 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.251 0.335 RESID 269 (Q): H 8.478 8.478 8.366 0.112 RESID 271 (G): H 8.808 8.808 7.821 0.987 RESID 272 (G): H 8.702 8.702 7.910 0.792 RESID 273 (G): H 8.438 8.438 8.169 0.269 RESID 274 (K): H 8.267 8.267 8.394 -0.127 RESID 275 (V): H 8.312 8.312 8.655 -0.343 RESID 276 (Q): H 8.624 8.624 7.917 0.707 RESID 277 (I): H 8.479 8.479 8.132 0.347 RESID 278 (I): H 8.447 8.447 7.991 0.456 RESID 279 (N): H 8.691 8.691 8.596 0.095 RESID 280 (K): H 8.499 8.499 8.305 0.194 RESID 281 (K): H 8.407 8.407 7.359 1.048 RESID 282 (L): H 8.257 8.257 7.942 0.315 RESID 283 (D): H 8.440 8.440 7.741 0.699 RESID 284 (L): H 8.496 8.496 8.398 0.098 RESID 285 (S): H 8.439 8.439 8.907 -0.468 RESID 286 (N): H 8.370 8.370 8.463 -0.093 RESID 287 (V): H 8.036 8.036 7.735 0.301 RESID 288 (Q): H 8.556 8.556 8.685 -0.129 RESID 289 (S): H 8.442 8.442 8.645 -0.203 RESID 290 (K): H 8.523 8.523 8.126 0.397 RESID 291 (C): H 8.464 8.464 8.657 -0.193 RESID 292 (G): H 8.630 8.630 8.945 -0.315 RESID 293 (S): H 8.363 8.363 8.527 -0.164 RESID 294 (K): H 8.593 8.593 8.802 -0.209 RESID 295 (D): H 8.282 8.282 8.804 -0.522 RESID 296 (N): H 8.372 8.372 8.450 -0.078 RESID 297 (I): H 8.080 8.080 8.484 -0.404 RESID 298 (K): H 8.428 8.428 7.797 0.631 RESID 299 (H): H 8.512 8.512 8.425 0.087 RESID 300 (V): H 8.319 8.319 7.604 0.715 RESID 302 (G): H 8.794 8.794 7.425 1.369 RESID 303 (G): H 8.461 8.461 8.281 0.180 RESID 304 (G): H 8.465 8.465 8.242 0.223 RESID 305 (S): H 8.344 8.344 8.259 0.085 RESID 306 (V): H 8.291 8.291 8.059 0.232 RESID 307 (Q): H 8.559 8.559 8.421 0.138 RESID 308 (I): H 8.415 8.415 7.486 0.929 RESID 309 (V): H 8.336 8.336 8.319 0.017 RESID 310 (Y): H 8.598 8.598 8.391 0.207 RESID 311 (K): H 8.291 8.291 8.637 -0.346 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.112 RESID 271 (G): ----- ----- ----- ----- ----- 0.987 RESID 272 (G): ----- ----- ----- ----- ----- 0.792 RESID 273 (G): ----- ----- ----- ----- ----- 0.269 RESID 274 (K): ----- ----- ----- ----- ----- -0.127 RESID 275 (V): ----- ----- ----- ----- ----- -0.343 RESID 276 (Q): ----- ----- ----- ----- ----- 0.707 RESID 277 (I): ----- ----- ----- ----- ----- 0.347 RESID 278 (I): ----- ----- ----- ----- ----- 0.456 RESID 279 (N): ----- ----- ----- ----- ----- 0.095 RESID 280 (K): ----- ----- ----- ----- ----- 0.194 RESID 281 (K): ----- ----- ----- ----- ----- 1.048 RESID 282 (L): ----- ----- ----- ----- ----- 0.315 RESID 283 (D): ----- ----- ----- ----- ----- 0.699 RESID 284 (L): ----- ----- ----- ----- ----- 0.098 RESID 285 (S): ----- ----- ----- ----- ----- -0.468 RESID 286 (N): ----- ----- ----- ----- ----- -0.093 RESID 287 (V): ----- ----- ----- ----- ----- 0.301 RESID 288 (Q): ----- ----- ----- ----- ----- -0.129 RESID 289 (S): ----- ----- ----- ----- ----- -0.203 RESID 290 (K): ----- ----- ----- ----- ----- 0.397 RESID 291 (C): ----- ----- ----- ----- ----- -0.193 RESID 292 (G): ----- ----- ----- ----- ----- -0.315 RESID 293 (S): ----- ----- ----- ----- ----- -0.164 RESID 294 (K): ----- ----- ----- ----- ----- -0.209 RESID 295 (D): ----- ----- ----- ----- ----- -0.522 RESID 296 (N): ----- ----- ----- ----- ----- -0.078 RESID 297 (I): ----- ----- ----- ----- ----- -0.404 RESID 298 (K): ----- ----- ----- ----- ----- 0.631 RESID 299 (H): ----- ----- ----- ----- ----- 0.087 RESID 300 (V): ----- ----- ----- ----- ----- 0.715 RESID 302 (G): ----- ----- ----- ----- ----- 1.369 RESID 303 (G): ----- ----- ----- ----- ----- 0.180 RESID 304 (G): ----- ----- ----- ----- ----- 0.223 RESID 305 (S): ----- ----- ----- ----- ----- 0.085 RESID 306 (V): ----- ----- ----- ----- ----- 0.232 RESID 307 (Q): ----- ----- ----- ----- ----- 0.138 RESID 308 (I): ----- ----- ----- ----- ----- 0.929 RESID 309 (V): ----- ----- ----- ----- ----- 0.017 RESID 310 (Y): ----- ----- ----- ----- ----- 0.207 RESID 311 (K): ----- ----- ----- ----- ----- -0.346 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 42 Average Difference: -0.199 +/- 0.442 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.390 0.196 RESID 269 (Q): H 8.478 8.478 8.740 -0.262 RESID 271 (G): H 8.808 8.808 8.253 0.555 RESID 272 (G): H 8.702 8.702 8.238 0.464 RESID 273 (G): H 8.438 8.438 7.998 0.440 RESID 274 (K): H 8.267 8.267 8.166 0.101 RESID 275 (V): H 8.312 8.312 7.606 0.706 RESID 276 (Q): H 8.624 8.624 8.730 -0.106 RESID 277 (I): H 8.479 8.479 7.883 0.596 RESID 278 (I): H 8.447 8.447 7.585 0.862 RESID 279 (N): H 8.691 8.691 7.879 0.812 RESID 280 (K): H 8.499 8.499 8.194 0.305 RESID 281 (K): H 8.407 8.407 8.195 0.212 RESID 282 (L): H 8.257 8.257 7.840 0.417 RESID 283 (D): H 8.440 8.440 8.146 0.294 RESID 284 (L): H 8.496 8.496 8.456 0.040 RESID 285 (S): H 8.439 8.439 8.471 -0.032 RESID 286 (N): H 8.370 8.370 8.337 0.033 RESID 287 (V): H 8.036 8.036 8.722 -0.686 RESID 288 (Q): H 8.556 8.556 7.981 0.575 RESID 289 (S): H 8.442 8.442 8.502 -0.060 RESID 290 (K): H 8.523 8.523 7.913 0.610 RESID 291 (C): H 8.464 8.464 8.961 -0.497 RESID 292 (G): H 8.630 8.630 8.197 0.433 RESID 293 (S): H 8.363 8.363 7.572 0.791 RESID 294 (K): H 8.593 8.593 8.640 -0.047 RESID 295 (D): H 8.282 8.282 7.909 0.373 RESID 296 (N): H 8.372 8.372 8.416 -0.044 RESID 297 (I): H 8.080 8.080 7.584 0.496 RESID 298 (K): H 8.428 8.428 8.606 -0.178 RESID 299 (H): H 8.512 8.512 8.074 0.438 RESID 300 (V): H 8.319 8.319 7.311 1.008 RESID 302 (G): H 8.794 8.794 8.027 0.767 RESID 303 (G): H 8.461 8.461 8.189 0.272 RESID 304 (G): H 8.465 8.465 8.404 0.061 RESID 305 (S): H 8.344 8.344 8.170 0.174 RESID 306 (V): H 8.291 8.291 8.035 0.256 RESID 307 (Q): H 8.559 8.559 8.412 0.147 RESID 308 (I): H 8.415 8.415 7.568 0.847 RESID 309 (V): H 8.336 8.336 7.846 0.490 RESID 310 (Y): H 8.598 8.598 8.446 0.152 RESID 311 (K): H 8.291 8.291 8.088 0.203 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.262 RESID 271 (G): ----- ----- ----- ----- ----- 0.555 RESID 272 (G): ----- ----- ----- ----- ----- 0.464 RESID 273 (G): ----- ----- ----- ----- ----- 0.440 RESID 274 (K): ----- ----- ----- ----- ----- 0.101 RESID 275 (V): ----- ----- ----- ----- ----- 0.706 RESID 276 (Q): ----- ----- ----- ----- ----- -0.106 RESID 277 (I): ----- ----- ----- ----- ----- 0.596 RESID 278 (I): ----- ----- ----- ----- ----- 0.862 RESID 279 (N): ----- ----- ----- ----- ----- 0.812 RESID 280 (K): ----- ----- ----- ----- ----- 0.305 RESID 281 (K): ----- ----- ----- ----- ----- 0.212 RESID 282 (L): ----- ----- ----- ----- ----- 0.417 RESID 283 (D): ----- ----- ----- ----- ----- 0.294 RESID 284 (L): ----- ----- ----- ----- ----- 0.040 RESID 285 (S): ----- ----- ----- ----- ----- -0.032 RESID 286 (N): ----- ----- ----- ----- ----- 0.033 RESID 287 (V): ----- ----- ----- ----- ----- -0.686 RESID 288 (Q): ----- ----- ----- ----- ----- 0.575 RESID 289 (S): ----- ----- ----- ----- ----- -0.060 RESID 290 (K): ----- ----- ----- ----- ----- 0.610 RESID 291 (C): ----- ----- ----- ----- ----- -0.497 RESID 292 (G): ----- ----- ----- ----- ----- 0.433 RESID 293 (S): ----- ----- ----- ----- ----- 0.791 RESID 294 (K): ----- ----- ----- ----- ----- -0.047 RESID 295 (D): ----- ----- ----- ----- ----- 0.373 RESID 296 (N): ----- ----- ----- ----- ----- -0.044 RESID 297 (I): ----- ----- ----- ----- ----- 0.496 RESID 298 (K): ----- ----- ----- ----- ----- -0.178 RESID 299 (H): ----- ----- ----- ----- ----- 0.438 RESID 300 (V): ----- ----- ----- ----- ----- 1.008 RESID 302 (G): ----- ----- ----- ----- ----- 0.767 RESID 303 (G): ----- ----- ----- ----- ----- 0.272 RESID 304 (G): ----- ----- ----- ----- ----- 0.061 RESID 305 (S): ----- ----- ----- ----- ----- 0.174 RESID 306 (V): ----- ----- ----- ----- ----- 0.256 RESID 307 (Q): ----- ----- ----- ----- ----- 0.147 RESID 308 (I): ----- ----- ----- ----- ----- 0.847 RESID 309 (V): ----- ----- ----- ----- ----- 0.490 RESID 310 (Y): ----- ----- ----- ----- ----- 0.152 RESID 311 (K): ----- ----- ----- ----- ----- 0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 42 Average Difference: -0.291 +/- 0.370 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.225 0.361 RESID 269 (Q): H 8.478 8.478 8.088 0.390 RESID 271 (G): H 8.808 8.808 8.009 0.799 RESID 272 (G): H 8.702 8.702 7.935 0.767 RESID 273 (G): H 8.438 8.438 7.919 0.519 RESID 274 (K): H 8.267 8.267 8.257 0.010 RESID 275 (V): H 8.312 8.312 8.052 0.260 RESID 276 (Q): H 8.624 8.624 8.398 0.226 RESID 277 (I): H 8.479 8.479 8.478 0.001 RESID 278 (I): H 8.447 8.447 7.447 1.000 RESID 279 (N): H 8.691 8.691 7.997 0.694 RESID 280 (K): H 8.499 8.499 7.630 0.869 RESID 281 (K): H 8.407 8.407 8.267 0.140 RESID 282 (L): H 8.257 8.257 7.398 0.859 RESID 283 (D): H 8.440 8.440 7.876 0.564 RESID 284 (L): H 8.496 8.496 7.796 0.700 RESID 285 (S): H 8.439 8.439 8.530 -0.091 RESID 286 (N): H 8.370 8.370 8.839 -0.469 RESID 287 (V): H 8.036 8.036 8.895 -0.859 RESID 288 (Q): H 8.556 8.556 8.156 0.400 RESID 289 (S): H 8.442 8.442 8.470 -0.028 RESID 290 (K): H 8.523 8.523 8.116 0.407 RESID 291 (C): H 8.464 8.464 8.986 -0.522 RESID 292 (G): H 8.630 8.630 8.081 0.549 RESID 293 (S): H 8.363 8.363 7.845 0.518 RESID 294 (K): H 8.593 8.593 7.976 0.617 RESID 295 (D): H 8.282 8.282 8.304 -0.022 RESID 296 (N): H 8.372 8.372 8.419 -0.047 RESID 297 (I): H 8.080 8.080 8.152 -0.072 RESID 298 (K): H 8.428 8.428 8.491 -0.063 RESID 299 (H): H 8.512 8.512 7.416 1.096 RESID 300 (V): H 8.319 8.319 7.163 1.156 RESID 302 (G): H 8.794 8.794 8.777 0.017 RESID 303 (G): H 8.461 8.461 8.423 0.038 RESID 304 (G): H 8.465 8.465 8.138 0.327 RESID 305 (S): H 8.344 8.344 7.972 0.372 RESID 306 (V): H 8.291 8.291 8.604 -0.313 RESID 307 (Q): H 8.559 8.559 8.766 -0.207 RESID 308 (I): H 8.415 8.415 7.563 0.852 RESID 309 (V): H 8.336 8.336 7.475 0.861 RESID 310 (Y): H 8.598 8.598 8.173 0.425 RESID 311 (K): H 8.291 8.291 8.601 -0.310 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.390 RESID 271 (G): ----- ----- ----- ----- ----- 0.799 RESID 272 (G): ----- ----- ----- ----- ----- 0.767 RESID 273 (G): ----- ----- ----- ----- ----- 0.519 RESID 274 (K): ----- ----- ----- ----- ----- 0.010 RESID 275 (V): ----- ----- ----- ----- ----- 0.260 RESID 276 (Q): ----- ----- ----- ----- ----- 0.226 RESID 277 (I): ----- ----- ----- ----- ----- 0.001 RESID 278 (I): ----- ----- ----- ----- ----- 1.000 RESID 279 (N): ----- ----- ----- ----- ----- 0.694 RESID 280 (K): ----- ----- ----- ----- ----- 0.869 RESID 281 (K): ----- ----- ----- ----- ----- 0.140 RESID 282 (L): ----- ----- ----- ----- ----- 0.859 RESID 283 (D): ----- ----- ----- ----- ----- 0.564 RESID 284 (L): ----- ----- ----- ----- ----- 0.700 RESID 285 (S): ----- ----- ----- ----- ----- -0.091 RESID 286 (N): ----- ----- ----- ----- ----- -0.469 RESID 287 (V): ----- ----- ----- ----- ----- -0.859 RESID 288 (Q): ----- ----- ----- ----- ----- 0.400 RESID 289 (S): ----- ----- ----- ----- ----- -0.028 RESID 290 (K): ----- ----- ----- ----- ----- 0.407 RESID 291 (C): ----- ----- ----- ----- ----- -0.522 RESID 292 (G): ----- ----- ----- ----- ----- 0.549 RESID 293 (S): ----- ----- ----- ----- ----- 0.518 RESID 294 (K): ----- ----- ----- ----- ----- 0.617 RESID 295 (D): ----- ----- ----- ----- ----- -0.022 RESID 296 (N): ----- ----- ----- ----- ----- -0.047 RESID 297 (I): ----- ----- ----- ----- ----- -0.072 RESID 298 (K): ----- ----- ----- ----- ----- -0.063 RESID 299 (H): ----- ----- ----- ----- ----- 1.096 RESID 300 (V): ----- ----- ----- ----- ----- 1.156 RESID 302 (G): ----- ----- ----- ----- ----- 0.017 RESID 303 (G): ----- ----- ----- ----- ----- 0.038 RESID 304 (G): ----- ----- ----- ----- ----- 0.327 RESID 305 (S): ----- ----- ----- ----- ----- 0.372 RESID 306 (V): ----- ----- ----- ----- ----- -0.313 RESID 307 (Q): ----- ----- ----- ----- ----- -0.207 RESID 308 (I): ----- ----- ----- ----- ----- 0.852 RESID 309 (V): ----- ----- ----- ----- ----- 0.861 RESID 310 (Y): ----- ----- ----- ----- ----- 0.425 RESID 311 (K): ----- ----- ----- ----- ----- -0.310 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 42 Average Difference: -0.305 +/- 0.469 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 7.844 0.742 RESID 269 (Q): H 8.478 8.478 8.155 0.323 RESID 271 (G): H 8.808 8.808 8.783 0.025 RESID 272 (G): H 8.702 8.702 7.870 0.832 RESID 273 (G): H 8.438 8.438 8.335 0.103 RESID 274 (K): H 8.267 8.267 7.988 0.279 RESID 275 (V): H 8.312 8.312 8.187 0.125 RESID 276 (Q): H 8.624 8.624 8.421 0.203 RESID 277 (I): H 8.479 8.479 7.994 0.485 RESID 278 (I): H 8.447 8.447 8.498 -0.051 RESID 279 (N): H 8.691 8.691 7.964 0.727 RESID 280 (K): H 8.499 8.499 8.702 -0.203 RESID 281 (K): H 8.407 8.407 8.196 0.211 RESID 282 (L): H 8.257 8.257 7.585 0.672 RESID 283 (D): H 8.440 8.440 7.977 0.463 RESID 284 (L): H 8.496 8.496 8.858 -0.362 RESID 285 (S): H 8.439 8.439 8.712 -0.273 RESID 286 (N): H 8.370 8.370 8.396 -0.026 RESID 287 (V): H 8.036 8.036 7.625 0.411 RESID 288 (Q): H 8.556 8.556 7.766 0.790 RESID 289 (S): H 8.442 8.442 8.501 -0.059 RESID 290 (K): H 8.523 8.523 8.608 -0.085 RESID 291 (C): H 8.464 8.464 8.721 -0.257 RESID 292 (G): H 8.630 8.630 8.098 0.532 RESID 293 (S): H 8.363 8.363 7.888 0.475 RESID 294 (K): H 8.593 8.593 8.598 -0.005 RESID 295 (D): H 8.282 8.282 8.785 -0.503 RESID 296 (N): H 8.372 8.372 8.199 0.173 RESID 297 (I): H 8.080 8.080 7.674 0.406 RESID 298 (K): H 8.428 8.428 8.489 -0.061 RESID 299 (H): H 8.512 8.512 8.420 0.092 RESID 300 (V): H 8.319 8.319 7.637 0.682 RESID 302 (G): H 8.794 8.794 7.456 1.338 RESID 303 (G): H 8.461 8.461 8.430 0.031 RESID 304 (G): H 8.465 8.465 8.104 0.361 RESID 305 (S): H 8.344 8.344 8.382 -0.038 RESID 306 (V): H 8.291 8.291 7.822 0.469 RESID 307 (Q): H 8.559 8.559 7.697 0.862 RESID 308 (I): H 8.415 8.415 7.802 0.613 RESID 309 (V): H 8.336 8.336 7.581 0.755 RESID 310 (Y): H 8.598 8.598 8.571 0.027 RESID 311 (K): H 8.291 8.291 8.105 0.186 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.323 RESID 271 (G): ----- ----- ----- ----- ----- 0.025 RESID 272 (G): ----- ----- ----- ----- ----- 0.832 RESID 273 (G): ----- ----- ----- ----- ----- 0.103 RESID 274 (K): ----- ----- ----- ----- ----- 0.279 RESID 275 (V): ----- ----- ----- ----- ----- 0.125 RESID 276 (Q): ----- ----- ----- ----- ----- 0.203 RESID 277 (I): ----- ----- ----- ----- ----- 0.485 RESID 278 (I): ----- ----- ----- ----- ----- -0.051 RESID 279 (N): ----- ----- ----- ----- ----- 0.727 RESID 280 (K): ----- ----- ----- ----- ----- -0.203 RESID 281 (K): ----- ----- ----- ----- ----- 0.211 RESID 282 (L): ----- ----- ----- ----- ----- 0.672 RESID 283 (D): ----- ----- ----- ----- ----- 0.463 RESID 284 (L): ----- ----- ----- ----- ----- -0.362 RESID 285 (S): ----- ----- ----- ----- ----- -0.273 RESID 286 (N): ----- ----- ----- ----- ----- -0.026 RESID 287 (V): ----- ----- ----- ----- ----- 0.411 RESID 288 (Q): ----- ----- ----- ----- ----- 0.790 RESID 289 (S): ----- ----- ----- ----- ----- -0.059 RESID 290 (K): ----- ----- ----- ----- ----- -0.085 RESID 291 (C): ----- ----- ----- ----- ----- -0.257 RESID 292 (G): ----- ----- ----- ----- ----- 0.532 RESID 293 (S): ----- ----- ----- ----- ----- 0.475 RESID 294 (K): ----- ----- ----- ----- ----- -0.005 RESID 295 (D): ----- ----- ----- ----- ----- -0.503 RESID 296 (N): ----- ----- ----- ----- ----- 0.173 RESID 297 (I): ----- ----- ----- ----- ----- 0.406 RESID 298 (K): ----- ----- ----- ----- ----- -0.061 RESID 299 (H): ----- ----- ----- ----- ----- 0.092 RESID 300 (V): ----- ----- ----- ----- ----- 0.682 RESID 302 (G): ----- ----- ----- ----- ----- 1.338 RESID 303 (G): ----- ----- ----- ----- ----- 0.031 RESID 304 (G): ----- ----- ----- ----- ----- 0.361 RESID 305 (S): ----- ----- ----- ----- ----- -0.038 RESID 306 (V): ----- ----- ----- ----- ----- 0.469 RESID 307 (Q): ----- ----- ----- ----- ----- 0.862 RESID 308 (I): ----- ----- ----- ----- ----- 0.613 RESID 309 (V): ----- ----- ----- ----- ----- 0.755 RESID 310 (Y): ----- ----- ----- ----- ----- 0.027 RESID 311 (K): ----- ----- ----- ----- ----- 0.186 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 42 Average Difference: -0.273 +/- 0.391 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 7.325 1.261 RESID 269 (Q): H 8.478 8.478 8.005 0.473 RESID 271 (G): H 8.808 8.808 8.364 0.444 RESID 272 (G): H 8.702 8.702 7.836 0.866 RESID 273 (G): H 8.438 8.438 8.429 0.009 RESID 274 (K): H 8.267 8.267 8.309 -0.042 RESID 275 (V): H 8.312 8.312 7.790 0.522 RESID 276 (Q): H 8.624 8.624 8.321 0.303 RESID 277 (I): H 8.479 8.479 8.494 -0.015 RESID 278 (I): H 8.447 8.447 8.370 0.077 RESID 279 (N): H 8.691 8.691 7.942 0.749 RESID 280 (K): H 8.499 8.499 8.529 -0.030 RESID 281 (K): H 8.407 8.407 8.494 -0.087 RESID 282 (L): H 8.257 8.257 7.340 0.917 RESID 283 (D): H 8.440 8.440 8.271 0.169 RESID 284 (L): H 8.496 8.496 8.474 0.022 RESID 285 (S): H 8.439 8.439 8.041 0.398 RESID 286 (N): H 8.370 8.370 8.599 -0.229 RESID 287 (V): H 8.036 8.036 8.172 -0.136 RESID 288 (Q): H 8.556 8.556 8.649 -0.093 RESID 289 (S): H 8.442 8.442 7.632 0.810 RESID 290 (K): H 8.523 8.523 8.304 0.219 RESID 291 (C): H 8.464 8.464 8.374 0.090 RESID 292 (G): H 8.630 8.630 8.884 -0.254 RESID 293 (S): H 8.363 8.363 7.550 0.813 RESID 294 (K): H 8.593 8.593 8.635 -0.042 RESID 295 (D): H 8.282 8.282 8.359 -0.077 RESID 296 (N): H 8.372 8.372 7.582 0.790 RESID 297 (I): H 8.080 8.080 7.414 0.666 RESID 298 (K): H 8.428 8.428 8.195 0.233 RESID 299 (H): H 8.512 8.512 7.849 0.663 RESID 300 (V): H 8.319 8.319 8.575 -0.256 RESID 302 (G): H 8.794 8.794 8.054 0.740 RESID 303 (G): H 8.461 8.461 8.422 0.039 RESID 304 (G): H 8.465 8.465 7.913 0.552 RESID 305 (S): H 8.344 8.344 8.272 0.072 RESID 306 (V): H 8.291 8.291 8.493 -0.202 RESID 307 (Q): H 8.559 8.559 8.840 -0.281 RESID 308 (I): H 8.415 8.415 8.095 0.320 RESID 309 (V): H 8.336 8.336 7.960 0.376 RESID 310 (Y): H 8.598 8.598 8.265 0.333 RESID 311 (K): H 8.291 8.291 8.038 0.253 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.473 RESID 271 (G): ----- ----- ----- ----- ----- 0.444 RESID 272 (G): ----- ----- ----- ----- ----- 0.866 RESID 273 (G): ----- ----- ----- ----- ----- 0.009 RESID 274 (K): ----- ----- ----- ----- ----- -0.042 RESID 275 (V): ----- ----- ----- ----- ----- 0.522 RESID 276 (Q): ----- ----- ----- ----- ----- 0.303 RESID 277 (I): ----- ----- ----- ----- ----- -0.015 RESID 278 (I): ----- ----- ----- ----- ----- 0.077 RESID 279 (N): ----- ----- ----- ----- ----- 0.749 RESID 280 (K): ----- ----- ----- ----- ----- -0.030 RESID 281 (K): ----- ----- ----- ----- ----- -0.087 RESID 282 (L): ----- ----- ----- ----- ----- 0.917 RESID 283 (D): ----- ----- ----- ----- ----- 0.169 RESID 284 (L): ----- ----- ----- ----- ----- 0.022 RESID 285 (S): ----- ----- ----- ----- ----- 0.398 RESID 286 (N): ----- ----- ----- ----- ----- -0.229 RESID 287 (V): ----- ----- ----- ----- ----- -0.136 RESID 288 (Q): ----- ----- ----- ----- ----- -0.093 RESID 289 (S): ----- ----- ----- ----- ----- 0.810 RESID 290 (K): ----- ----- ----- ----- ----- 0.219 RESID 291 (C): ----- ----- ----- ----- ----- 0.090 RESID 292 (G): ----- ----- ----- ----- ----- -0.254 RESID 293 (S): ----- ----- ----- ----- ----- 0.813 RESID 294 (K): ----- ----- ----- ----- ----- -0.042 RESID 295 (D): ----- ----- ----- ----- ----- -0.077 RESID 296 (N): ----- ----- ----- ----- ----- 0.790 RESID 297 (I): ----- ----- ----- ----- ----- 0.666 RESID 298 (K): ----- ----- ----- ----- ----- 0.233 RESID 299 (H): ----- ----- ----- ----- ----- 0.663 RESID 300 (V): ----- ----- ----- ----- ----- -0.256 RESID 302 (G): ----- ----- ----- ----- ----- 0.740 RESID 303 (G): ----- ----- ----- ----- ----- 0.039 RESID 304 (G): ----- ----- ----- ----- ----- 0.552 RESID 305 (S): ----- ----- ----- ----- ----- 0.072 RESID 306 (V): ----- ----- ----- ----- ----- -0.202 RESID 307 (Q): ----- ----- ----- ----- ----- -0.281 RESID 308 (I): ----- ----- ----- ----- ----- 0.320 RESID 309 (V): ----- ----- ----- ----- ----- 0.376 RESID 310 (Y): ----- ----- ----- ----- ----- 0.333 RESID 311 (K): ----- ----- ----- ----- ----- 0.253 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 42 Average Difference: -0.272 +/- 0.388 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.185 0.401 RESID 269 (Q): H 8.478 8.478 8.291 0.187 RESID 271 (G): H 8.808 8.808 8.133 0.675 RESID 272 (G): H 8.702 8.702 8.412 0.290 RESID 273 (G): H 8.438 8.438 7.497 0.941 RESID 274 (K): H 8.267 8.267 8.348 -0.081 RESID 275 (V): H 8.312 8.312 8.456 -0.144 RESID 276 (Q): H 8.624 8.624 8.227 0.397 RESID 277 (I): H 8.479 8.479 7.705 0.774 RESID 278 (I): H 8.447 8.447 8.460 -0.013 RESID 279 (N): H 8.691 8.691 8.324 0.367 RESID 280 (K): H 8.499 8.499 7.521 0.978 RESID 281 (K): H 8.407 8.407 8.451 -0.044 RESID 282 (L): H 8.257 8.257 7.437 0.820 RESID 283 (D): H 8.440 8.440 8.027 0.413 RESID 284 (L): H 8.496 8.496 8.432 0.064 RESID 285 (S): H 8.439 8.439 8.488 -0.049 RESID 286 (N): H 8.370 8.370 8.439 -0.069 RESID 287 (V): H 8.036 8.036 7.521 0.515 RESID 288 (Q): H 8.556 8.556 8.342 0.214 RESID 289 (S): H 8.442 8.442 8.666 -0.224 RESID 290 (K): H 8.523 8.523 8.153 0.370 RESID 291 (C): H 8.464 8.464 7.846 0.618 RESID 292 (G): H 8.630 8.630 8.612 0.018 RESID 293 (S): H 8.363 8.363 8.252 0.111 RESID 294 (K): H 8.593 8.593 7.633 0.960 RESID 295 (D): H 8.282 8.282 8.781 -0.499 RESID 296 (N): H 8.372 8.372 8.929 -0.557 RESID 297 (I): H 8.080 8.080 8.069 0.011 RESID 298 (K): H 8.428 8.428 8.338 0.090 RESID 299 (H): H 8.512 8.512 8.157 0.355 RESID 300 (V): H 8.319 8.319 7.225 1.094 RESID 302 (G): H 8.794 8.794 7.336 1.458 RESID 303 (G): H 8.461 8.461 8.441 0.020 RESID 304 (G): H 8.465 8.465 7.881 0.584 RESID 305 (S): H 8.344 8.344 8.632 -0.288 RESID 306 (V): H 8.291 8.291 8.222 0.069 RESID 307 (Q): H 8.559 8.559 8.083 0.476 RESID 308 (I): H 8.415 8.415 7.650 0.765 RESID 309 (V): H 8.336 8.336 7.506 0.830 RESID 310 (Y): H 8.598 8.598 8.539 0.059 RESID 311 (K): H 8.291 8.291 8.790 -0.499 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- 0.187 RESID 271 (G): ----- ----- ----- ----- ----- 0.675 RESID 272 (G): ----- ----- ----- ----- ----- 0.290 RESID 273 (G): ----- ----- ----- ----- ----- 0.941 RESID 274 (K): ----- ----- ----- ----- ----- -0.081 RESID 275 (V): ----- ----- ----- ----- ----- -0.144 RESID 276 (Q): ----- ----- ----- ----- ----- 0.397 RESID 277 (I): ----- ----- ----- ----- ----- 0.774 RESID 278 (I): ----- ----- ----- ----- ----- -0.013 RESID 279 (N): ----- ----- ----- ----- ----- 0.367 RESID 280 (K): ----- ----- ----- ----- ----- 0.978 RESID 281 (K): ----- ----- ----- ----- ----- -0.044 RESID 282 (L): ----- ----- ----- ----- ----- 0.820 RESID 283 (D): ----- ----- ----- ----- ----- 0.413 RESID 284 (L): ----- ----- ----- ----- ----- 0.064 RESID 285 (S): ----- ----- ----- ----- ----- -0.049 RESID 286 (N): ----- ----- ----- ----- ----- -0.069 RESID 287 (V): ----- ----- ----- ----- ----- 0.515 RESID 288 (Q): ----- ----- ----- ----- ----- 0.214 RESID 289 (S): ----- ----- ----- ----- ----- -0.224 RESID 290 (K): ----- ----- ----- ----- ----- 0.370 RESID 291 (C): ----- ----- ----- ----- ----- 0.618 RESID 292 (G): ----- ----- ----- ----- ----- 0.018 RESID 293 (S): ----- ----- ----- ----- ----- 0.111 RESID 294 (K): ----- ----- ----- ----- ----- 0.960 RESID 295 (D): ----- ----- ----- ----- ----- -0.499 RESID 296 (N): ----- ----- ----- ----- ----- -0.557 RESID 297 (I): ----- ----- ----- ----- ----- 0.011 RESID 298 (K): ----- ----- ----- ----- ----- 0.090 RESID 299 (H): ----- ----- ----- ----- ----- 0.355 RESID 300 (V): ----- ----- ----- ----- ----- 1.094 RESID 302 (G): ----- ----- ----- ----- ----- 1.458 RESID 303 (G): ----- ----- ----- ----- ----- 0.020 RESID 304 (G): ----- ----- ----- ----- ----- 0.584 RESID 305 (S): ----- ----- ----- ----- ----- -0.288 RESID 306 (V): ----- ----- ----- ----- ----- 0.069 RESID 307 (Q): ----- ----- ----- ----- ----- 0.476 RESID 308 (I): ----- ----- ----- ----- ----- 0.765 RESID 309 (V): ----- ----- ----- ----- ----- 0.830 RESID 310 (Y): ----- ----- ----- ----- ----- 0.059 RESID 311 (K): ----- ----- ----- ----- ----- -0.499 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 42 Average Difference: -0.297 +/- 0.460 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 268 (H): H 8.586 8.586 8.703 -0.117 RESID 269 (Q): H 8.478 8.478 8.897 -0.419 RESID 271 (G): H 8.808 8.808 8.299 0.509 RESID 272 (G): H 8.702 8.702 8.077 0.625 RESID 273 (G): H 8.438 8.438 8.360 0.078 RESID 274 (K): H 8.267 8.267 8.316 -0.049 RESID 275 (V): H 8.312 8.312 7.768 0.544 RESID 276 (Q): H 8.624 8.624 8.210 0.414 RESID 277 (I): H 8.479 8.479 7.566 0.913 RESID 278 (I): H 8.447 8.447 8.252 0.195 RESID 279 (N): H 8.691 8.691 8.492 0.199 RESID 280 (K): H 8.499 8.499 8.630 -0.131 RESID 281 (K): H 8.407 8.407 8.335 0.072 RESID 282 (L): H 8.257 8.257 7.212 1.045 RESID 283 (D): H 8.440 8.440 7.517 0.923 RESID 284 (L): H 8.496 8.496 7.519 0.977 RESID 285 (S): H 8.439 8.439 8.613 -0.174 RESID 286 (N): H 8.370 8.370 9.136 -0.766 RESID 287 (V): H 8.036 8.036 8.575 -0.539 RESID 288 (Q): H 8.556 8.556 8.249 0.307 RESID 289 (S): H 8.442 8.442 8.270 0.173 RESID 290 (K): H 8.523 8.523 7.431 1.092 RESID 291 (C): H 8.464 8.464 8.552 -0.088 RESID 292 (G): H 8.630 8.630 7.651 0.979 RESID 293 (S): H 8.363 8.363 8.179 0.184 RESID 294 (K): H 8.593 8.593 8.511 0.082 RESID 295 (D): H 8.282 8.282 7.462 0.820 RESID 296 (N): H 8.372 8.372 8.522 -0.150 RESID 297 (I): H 8.080 8.080 8.164 -0.084 RESID 298 (K): H 8.428 8.428 7.592 0.836 RESID 299 (H): H 8.512 8.512 8.014 0.498 RESID 300 (V): H 8.319 8.319 6.323 1.996 RESID 302 (G): H 8.794 8.794 7.830 0.964 RESID 303 (G): H 8.461 8.461 8.467 -0.006 RESID 304 (G): H 8.465 8.465 7.934 0.531 RESID 305 (S): H 8.344 8.344 8.179 0.165 RESID 306 (V): H 8.291 8.291 8.763 -0.472 RESID 307 (Q): H 8.559 8.559 8.253 0.306 RESID 308 (I): H 8.415 8.415 7.633 0.782 RESID 309 (V): H 8.336 8.336 7.435 0.901 RESID 310 (Y): H 8.598 8.598 8.526 0.072 RESID 311 (K): H 8.291 8.291 8.542 -0.251 N HA C CA CB H RESID 269 (Q): ----- ----- ----- ----- ----- -0.419 RESID 271 (G): ----- ----- ----- ----- ----- 0.509 RESID 272 (G): ----- ----- ----- ----- ----- 0.625 RESID 273 (G): ----- ----- ----- ----- ----- 0.078 RESID 274 (K): ----- ----- ----- ----- ----- -0.049 RESID 275 (V): ----- ----- ----- ----- ----- 0.544 RESID 276 (Q): ----- ----- ----- ----- ----- 0.414 RESID 277 (I): ----- ----- ----- ----- ----- 0.913 RESID 278 (I): ----- ----- ----- ----- ----- 0.195 RESID 279 (N): ----- ----- ----- ----- ----- 0.199 RESID 280 (K): ----- ----- ----- ----- ----- -0.131 RESID 281 (K): ----- ----- ----- ----- ----- 0.072 RESID 282 (L): ----- ----- ----- ----- ----- 1.045 RESID 283 (D): ----- ----- ----- ----- ----- 0.923 RESID 284 (L): ----- ----- ----- ----- ----- 0.977 RESID 285 (S): ----- ----- ----- ----- ----- -0.174 RESID 286 (N): ----- ----- ----- ----- ----- -0.766 RESID 287 (V): ----- ----- ----- ----- ----- -0.539 RESID 288 (Q): ----- ----- ----- ----- ----- 0.307 RESID 289 (S): ----- ----- ----- ----- ----- 0.173 RESID 290 (K): ----- ----- ----- ----- ----- 1.092 RESID 291 (C): ----- ----- ----- ----- ----- -0.088 RESID 292 (G): ----- ----- ----- ----- ----- 0.979 RESID 293 (S): ----- ----- ----- ----- ----- 0.184 RESID 294 (K): ----- ----- ----- ----- ----- 0.082 RESID 295 (D): ----- ----- ----- ----- ----- 0.820 RESID 296 (N): ----- ----- ----- ----- ----- -0.150 RESID 297 (I): ----- ----- ----- ----- ----- -0.084 RESID 298 (K): ----- ----- ----- ----- ----- 0.836 RESID 299 (H): ----- ----- ----- ----- ----- 0.498 RESID 300 (V): ----- ----- ----- ----- ----- 1.996 RESID 302 (G): ----- ----- ----- ----- ----- 0.964 RESID 303 (G): ----- ----- ----- ----- ----- -0.006 RESID 304 (G): ----- ----- ----- ----- ----- 0.531 RESID 305 (S): ----- ----- ----- ----- ----- 0.165 RESID 306 (V): ----- ----- ----- ----- ----- -0.472 RESID 307 (Q): ----- ----- ----- ----- ----- 0.306 RESID 308 (I): ----- ----- ----- ----- ----- 0.782 RESID 309 (V): ----- ----- ----- ----- ----- 0.901 RESID 310 (Y): ----- ----- ----- ----- ----- 0.072 RESID 311 (K): ----- ----- ----- ----- ----- -0.251 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 42 Average Difference: -0.332 +/- 0.551 ppm