For BMRB entry 17543: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.539 -0.417 RESID 281 (P): HA 3.960 3.960 4.645 -0.685 RESID 282 (L): HA 4.301 4.301 4.385 -0.084 RESID 282 (L): H 7.607 7.607 8.032 -0.425 RESID 283 (P): HA 4.499 4.499 4.547 -0.048 RESID 284 (P): HA 4.249 4.249 4.376 -0.127 RESID 285 (G): H 8.834 8.834 8.662 0.172 RESID 286 (W): HA 5.823 5.823 4.654 1.169 RESID 286 (W): H 7.512 7.512 7.689 -0.177 RESID 287 (E): HA 4.565 4.565 4.585 -0.020 RESID 287 (E): H 9.279 9.279 7.994 1.285 RESID 288 (V): HA 4.342 4.342 3.712 0.630 RESID 288 (V): H 8.343 8.343 8.486 -0.143 RESID 289 (R): HA 4.246 4.246 4.351 -0.105 RESID 289 (R): H 8.146 8.146 7.447 0.699 RESID 290 (S): HA 5.389 5.389 4.965 0.424 RESID 290 (S): H 7.932 7.932 8.322 -0.390 RESID 291 (T): HA 4.539 4.539 4.676 -0.137 RESID 291 (T): H 9.241 9.241 8.609 0.632 RESID 292 (V): HA 3.754 3.754 3.895 -0.141 RESID 292 (V): H 8.922 8.922 8.603 0.319 RESID 293 (S): HA 4.232 4.232 4.328 -0.096 RESID 293 (S): H 8.371 8.371 7.996 0.375 RESID 294 (G): H 7.875 7.875 8.215 -0.340 RESID 295 (R): HA 4.220 4.220 4.867 -0.647 RESID 295 (R): H 7.416 7.416 7.586 -0.170 RESID 296 (I): HA 4.406 4.406 4.311 0.095 RESID 296 (I): H 8.385 8.385 8.949 -0.564 RESID 297 (Y): HA 4.679 4.679 4.851 -0.172 RESID 297 (Y): H 8.638 8.638 7.725 0.913 RESID 298 (F): HA 4.965 4.965 4.459 0.506 RESID 298 (F): H 8.897 8.897 8.756 0.141 RESID 299 (V): HA 4.105 4.105 4.598 -0.493 RESID 299 (V): H 9.228 9.228 8.167 1.061 RESID 300 (D): HA 3.312 3.312 4.871 -1.559 RESID 300 (D): H 7.999 7.999 8.207 -0.208 RESID 301 (H): HA 4.136 4.136 4.412 -0.276 RESID 301 (H): H 8.519 8.519 8.047 0.472 RESID 302 (N): HA 4.180 4.180 4.669 -0.489 RESID 302 (N): H 8.259 8.259 8.560 -0.301 RESID 303 (N): HA 4.411 4.411 4.675 -0.264 RESID 303 (N): H 6.616 6.616 8.693 -2.077 RESID 304 (R): HA 1.995 1.995 4.214 -2.219 RESID 304 (R): H 7.958 7.958 7.824 0.134 RESID 305 (T): HA 4.531 4.531 4.580 -0.049 RESID 305 (T): H 6.815 6.815 7.521 -0.706 RESID 306 (T): HA 5.280 5.280 5.207 0.073 RESID 306 (T): H 7.982 7.982 8.260 -0.278 RESID 307 (Q): HA 4.654 4.654 4.616 0.038 RESID 307 (Q): H 8.973 8.973 8.333 0.640 RESID 308 (F): HA 4.887 4.887 4.764 0.123 RESID 308 (F): H 9.263 9.263 9.084 0.179 RESID 309 (T): HA 4.123 4.123 4.389 -0.266 RESID 309 (T): H 7.231 7.231 8.086 -0.855 RESID 310 (D): HA 2.514 2.514 5.481 -2.967 RESID 310 (D): H 8.346 8.346 8.788 -0.442 RESID 311 (P): HA 3.696 3.696 4.460 -0.764 RESID 312 (R): HA 3.675 3.675 4.423 -0.748 RESID 312 (R): H 8.394 8.394 8.324 0.070 N HA C CA CB H RESID 281 (P): ----- -0.685 ----- ----- ----- ----- RESID 282 (L): ----- -0.084 ----- ----- ----- -0.425 RESID 283 (P): ----- -0.048 ----- ----- ----- ----- RESID 284 (P): ----- -0.127 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.172 RESID 286 (W): ----- 1.169 ----- ----- ----- -0.177 RESID 287 (E): ----- -0.020 ----- ----- ----- 1.285 RESID 288 (V): ----- 0.630 ----- ----- ----- -0.143 RESID 289 (R): ----- -0.105 ----- ----- ----- 0.699 RESID 290 (S): ----- 0.424 ----- ----- ----- -0.390 RESID 291 (T): ----- -0.137 ----- ----- ----- 0.632 RESID 292 (V): ----- -0.141 ----- ----- ----- 0.319 RESID 293 (S): ----- -0.096 ----- ----- ----- 0.375 RESID 294 (G): ----- ----- ----- ----- ----- -0.340 RESID 295 (R): ----- -0.647 ----- ----- ----- -0.170 RESID 296 (I): ----- 0.095 ----- ----- ----- -0.564 RESID 297 (Y): ----- -0.172 ----- ----- ----- 0.913 RESID 298 (F): ----- 0.506 ----- ----- ----- 0.141 RESID 299 (V): ----- -0.493 ----- ----- ----- 1.061 RESID 300 (D): ----- -1.559 ----- ----- ----- -0.208 RESID 301 (H): ----- -0.276 ----- ----- ----- 0.472 RESID 302 (N): ----- -0.489 ----- ----- ----- -0.301 RESID 303 (N): ----- -0.264 ----- ----- ----- -2.077 RESID 304 (R): ----- -2.219 ----- ----- ----- 0.134 RESID 305 (T): ----- -0.049 ----- ----- ----- -0.706 RESID 306 (T): ----- 0.073 ----- ----- ----- -0.278 RESID 307 (Q): ----- 0.038 ----- ----- ----- 0.640 RESID 308 (F): ----- 0.123 ----- ----- ----- 0.179 RESID 309 (T): ----- -0.266 ----- ----- ----- -0.855 RESID 310 (D): ----- -2.967 ----- ----- ----- -0.442 RESID 311 (P): ----- -0.764 ----- ----- ----- ----- RESID 312 (R): ----- -0.748 ----- ----- ----- 0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.806 ppm Count: 33 Average Difference: 0.304 +/- 0.758 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: 0.655 ppm Count: 29 Average Difference: 0.014 +/- 0.667 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.383 -0.261 RESID 281 (P): HA 3.960 3.960 4.574 -0.614 RESID 282 (L): HA 4.301 4.301 4.439 -0.138 RESID 282 (L): H 7.607 7.607 8.140 -0.533 RESID 283 (P): HA 4.499 4.499 4.577 -0.078 RESID 284 (P): HA 4.249 4.249 4.270 -0.021 RESID 285 (G): H 8.834 8.834 8.619 0.215 RESID 286 (W): HA 5.823 5.823 4.654 1.169 RESID 286 (W): H 7.512 7.512 8.118 -0.606 RESID 287 (E): HA 4.565 4.565 4.468 0.097 RESID 287 (E): H 9.279 9.279 8.131 1.148 RESID 288 (V): HA 4.342 4.342 3.525 0.817 RESID 288 (V): H 8.343 8.343 8.474 -0.131 RESID 289 (R): HA 4.246 4.246 4.460 -0.214 RESID 289 (R): H 8.146 8.146 7.416 0.730 RESID 290 (S): HA 5.389 5.389 4.713 0.676 RESID 290 (S): H 7.932 7.932 8.507 -0.575 RESID 291 (T): HA 4.539 4.539 4.825 -0.286 RESID 291 (T): H 9.241 9.241 8.189 1.052 RESID 292 (V): HA 3.754 3.754 3.704 0.050 RESID 292 (V): H 8.922 8.922 8.689 0.233 RESID 293 (S): HA 4.232 4.232 4.269 -0.037 RESID 293 (S): H 8.371 8.371 7.763 0.608 RESID 294 (G): H 7.875 7.875 8.190 -0.315 RESID 295 (R): HA 4.220 4.220 4.805 -0.585 RESID 295 (R): H 7.416 7.416 7.525 -0.109 RESID 296 (I): HA 4.406 4.406 4.309 0.097 RESID 296 (I): H 8.385 8.385 8.673 -0.288 RESID 297 (Y): HA 4.679 4.679 5.655 -0.976 RESID 297 (Y): H 8.638 8.638 7.963 0.675 RESID 298 (F): HA 4.965 4.965 4.550 0.415 RESID 298 (F): H 8.897 8.897 8.929 -0.032 RESID 299 (V): HA 4.105 4.105 4.754 -0.649 RESID 299 (V): H 9.228 9.228 8.372 0.856 RESID 300 (D): HA 3.312 3.312 4.671 -1.359 RESID 300 (D): H 7.999 7.999 7.925 0.074 RESID 301 (H): HA 4.136 4.136 4.424 -0.288 RESID 301 (H): H 8.519 8.519 8.352 0.167 RESID 302 (N): HA 4.180 4.180 4.667 -0.487 RESID 302 (N): H 8.259 8.259 8.332 -0.073 RESID 303 (N): HA 4.411 4.411 4.713 -0.302 RESID 303 (N): H 6.616 6.616 8.548 -1.932 RESID 304 (R): HA 1.995 1.995 4.101 -2.106 RESID 304 (R): H 7.958 7.958 7.733 0.225 RESID 305 (T): HA 4.531 4.531 4.583 -0.052 RESID 305 (T): H 6.815 6.815 7.900 -1.085 RESID 306 (T): HA 5.280 5.280 5.316 -0.036 RESID 306 (T): H 7.982 7.982 8.351 -0.369 RESID 307 (Q): HA 4.654 4.654 4.658 -0.004 RESID 307 (Q): H 8.973 8.973 8.087 0.886 RESID 308 (F): HA 4.887 4.887 5.147 -0.260 RESID 308 (F): H 9.263 9.263 8.873 0.390 RESID 309 (T): HA 4.123 4.123 4.530 -0.407 RESID 309 (T): H 7.231 7.231 7.721 -0.490 RESID 310 (D): HA 2.514 2.514 5.279 -2.765 RESID 310 (D): H 8.346 8.346 8.332 0.014 RESID 311 (P): HA 3.696 3.696 4.514 -0.818 RESID 312 (R): HA 3.675 3.675 4.228 -0.553 RESID 312 (R): H 8.394 8.394 8.600 -0.206 N HA C CA CB H RESID 281 (P): ----- -0.614 ----- ----- ----- ----- RESID 282 (L): ----- -0.138 ----- ----- ----- -0.533 RESID 283 (P): ----- -0.078 ----- ----- ----- ----- RESID 284 (P): ----- -0.021 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.215 RESID 286 (W): ----- 1.169 ----- ----- ----- -0.606 RESID 287 (E): ----- 0.097 ----- ----- ----- 1.148 RESID 288 (V): ----- 0.817 ----- ----- ----- -0.131 RESID 289 (R): ----- -0.214 ----- ----- ----- 0.730 RESID 290 (S): ----- 0.676 ----- ----- ----- -0.575 RESID 291 (T): ----- -0.286 ----- ----- ----- 1.052 RESID 292 (V): ----- 0.050 ----- ----- ----- 0.233 RESID 293 (S): ----- -0.037 ----- ----- ----- 0.608 RESID 294 (G): ----- ----- ----- ----- ----- -0.315 RESID 295 (R): ----- -0.585 ----- ----- ----- -0.109 RESID 296 (I): ----- 0.097 ----- ----- ----- -0.288 RESID 297 (Y): ----- -0.976 ----- ----- ----- 0.675 RESID 298 (F): ----- 0.415 ----- ----- ----- -0.032 RESID 299 (V): ----- -0.649 ----- ----- ----- 0.856 RESID 300 (D): ----- -1.359 ----- ----- ----- 0.074 RESID 301 (H): ----- -0.288 ----- ----- ----- 0.167 RESID 302 (N): ----- -0.487 ----- ----- ----- -0.073 RESID 303 (N): ----- -0.302 ----- ----- ----- -1.932 RESID 304 (R): ----- -2.106 ----- ----- ----- 0.225 RESID 305 (T): ----- -0.052 ----- ----- ----- -1.085 RESID 306 (T): ----- -0.036 ----- ----- ----- -0.369 RESID 307 (Q): ----- -0.004 ----- ----- ----- 0.886 RESID 308 (F): ----- -0.260 ----- ----- ----- 0.390 RESID 309 (T): ----- -0.407 ----- ----- ----- -0.490 RESID 310 (D): ----- -2.765 ----- ----- ----- 0.014 RESID 311 (P): ----- -0.818 ----- ----- ----- ----- RESID 312 (R): ----- -0.553 ----- ----- ----- -0.206 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.796 ppm Count: 33 Average Difference: 0.324 +/- 0.738 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: 0.649 ppm Count: 29 Average Difference: -0.009 +/- 0.661 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.184 -0.062 RESID 281 (P): HA 3.960 3.960 4.574 -0.614 RESID 282 (L): HA 4.301 4.301 4.332 -0.031 RESID 282 (L): H 7.607 7.607 8.025 -0.418 RESID 283 (P): HA 4.499 4.499 4.588 -0.089 RESID 284 (P): HA 4.249 4.249 4.317 -0.068 RESID 285 (G): H 8.834 8.834 8.593 0.241 RESID 286 (W): HA 5.823 5.823 4.628 1.195 RESID 286 (W): H 7.512 7.512 7.859 -0.347 RESID 287 (E): HA 4.565 4.565 4.494 0.071 RESID 287 (E): H 9.279 9.279 7.931 1.348 RESID 288 (V): HA 4.342 4.342 3.711 0.631 RESID 288 (V): H 8.343 8.343 8.489 -0.146 RESID 289 (R): HA 4.246 4.246 4.457 -0.211 RESID 289 (R): H 8.146 8.146 7.602 0.544 RESID 290 (S): HA 5.389 5.389 4.968 0.421 RESID 290 (S): H 7.932 7.932 8.127 -0.195 RESID 291 (T): HA 4.539 4.539 4.633 -0.094 RESID 291 (T): H 9.241 9.241 8.461 0.780 RESID 292 (V): HA 3.754 3.754 3.847 -0.093 RESID 292 (V): H 8.922 8.922 8.686 0.236 RESID 293 (S): HA 4.232 4.232 4.319 -0.087 RESID 293 (S): H 8.371 8.371 8.130 0.241 RESID 294 (G): H 7.875 7.875 8.068 -0.193 RESID 295 (R): HA 4.220 4.220 4.746 -0.526 RESID 295 (R): H 7.416 7.416 7.649 -0.233 RESID 296 (I): HA 4.406 4.406 4.361 0.045 RESID 296 (I): H 8.385 8.385 8.692 -0.307 RESID 297 (Y): HA 4.679 4.679 4.884 -0.205 RESID 297 (Y): H 8.638 8.638 7.796 0.842 RESID 298 (F): HA 4.965 4.965 4.461 0.504 RESID 298 (F): H 8.897 8.897 8.796 0.101 RESID 299 (V): HA 4.105 4.105 4.656 -0.551 RESID 299 (V): H 9.228 9.228 8.189 1.039 RESID 300 (D): HA 3.312 3.312 4.825 -1.513 RESID 300 (D): H 7.999 7.999 8.050 -0.051 RESID 301 (H): HA 4.136 4.136 4.407 -0.271 RESID 301 (H): H 8.519 8.519 7.893 0.626 RESID 302 (N): HA 4.180 4.180 4.695 -0.515 RESID 302 (N): H 8.259 8.259 8.146 0.113 RESID 303 (N): HA 4.411 4.411 4.694 -0.283 RESID 303 (N): H 6.616 6.616 8.710 -2.094 RESID 304 (R): HA 1.995 1.995 4.139 -2.144 RESID 304 (R): H 7.958 7.958 7.819 0.139 RESID 305 (T): HA 4.531 4.531 4.650 -0.119 RESID 305 (T): H 6.815 6.815 7.809 -0.994 RESID 306 (T): HA 5.280 5.280 5.311 -0.031 RESID 306 (T): H 7.982 7.982 8.262 -0.280 RESID 307 (Q): HA 4.654 4.654 4.695 -0.041 RESID 307 (Q): H 8.973 8.973 8.127 0.846 RESID 308 (F): HA 4.887 4.887 4.747 0.140 RESID 308 (F): H 9.263 9.263 8.900 0.363 RESID 309 (T): HA 4.123 4.123 4.433 -0.310 RESID 309 (T): H 7.231 7.231 7.899 -0.668 RESID 310 (D): HA 2.514 2.514 5.448 -2.934 RESID 310 (D): H 8.346 8.346 8.722 -0.376 RESID 311 (P): HA 3.696 3.696 4.446 -0.750 RESID 312 (R): HA 3.675 3.675 4.356 -0.681 RESID 312 (R): H 8.394 8.394 8.727 -0.333 N HA C CA CB H RESID 281 (P): ----- -0.614 ----- ----- ----- ----- RESID 282 (L): ----- -0.031 ----- ----- ----- -0.418 RESID 283 (P): ----- -0.089 ----- ----- ----- ----- RESID 284 (P): ----- -0.068 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.241 RESID 286 (W): ----- 1.195 ----- ----- ----- -0.347 RESID 287 (E): ----- 0.071 ----- ----- ----- 1.348 RESID 288 (V): ----- 0.631 ----- ----- ----- -0.146 RESID 289 (R): ----- -0.211 ----- ----- ----- 0.544 RESID 290 (S): ----- 0.421 ----- ----- ----- -0.195 RESID 291 (T): ----- -0.094 ----- ----- ----- 0.780 RESID 292 (V): ----- -0.093 ----- ----- ----- 0.236 RESID 293 (S): ----- -0.087 ----- ----- ----- 0.241 RESID 294 (G): ----- ----- ----- ----- ----- -0.193 RESID 295 (R): ----- -0.526 ----- ----- ----- -0.233 RESID 296 (I): ----- 0.045 ----- ----- ----- -0.307 RESID 297 (Y): ----- -0.205 ----- ----- ----- 0.842 RESID 298 (F): ----- 0.504 ----- ----- ----- 0.101 RESID 299 (V): ----- -0.551 ----- ----- ----- 1.039 RESID 300 (D): ----- -1.513 ----- ----- ----- -0.051 RESID 301 (H): ----- -0.271 ----- ----- ----- 0.626 RESID 302 (N): ----- -0.515 ----- ----- ----- 0.113 RESID 303 (N): ----- -0.283 ----- ----- ----- -2.094 RESID 304 (R): ----- -2.144 ----- ----- ----- 0.139 RESID 305 (T): ----- -0.119 ----- ----- ----- -0.994 RESID 306 (T): ----- -0.031 ----- ----- ----- -0.280 RESID 307 (Q): ----- -0.041 ----- ----- ----- 0.846 RESID 308 (F): ----- 0.140 ----- ----- ----- 0.363 RESID 309 (T): ----- -0.310 ----- ----- ----- -0.668 RESID 310 (D): ----- -2.934 ----- ----- ----- -0.376 RESID 311 (P): ----- -0.750 ----- ----- ----- ----- RESID 312 (R): ----- -0.681 ----- ----- ----- -0.333 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.789 ppm Count: 33 Average Difference: 0.296 +/- 0.743 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: 0.661 ppm Count: 29 Average Difference: -0.026 +/- 0.672 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.482 -0.360 RESID 281 (P): HA 3.960 3.960 4.653 -0.693 RESID 282 (L): HA 4.301 4.301 4.489 -0.188 RESID 282 (L): H 7.607 7.607 8.065 -0.458 RESID 283 (P): HA 4.499 4.499 4.543 -0.044 RESID 284 (P): HA 4.249 4.249 4.270 -0.021 RESID 285 (G): H 8.834 8.834 8.651 0.183 RESID 286 (W): HA 5.823 5.823 4.651 1.172 RESID 286 (W): H 7.512 7.512 7.983 -0.471 RESID 287 (E): HA 4.565 4.565 4.413 0.151 RESID 287 (E): H 9.279 9.279 8.101 1.178 RESID 288 (V): HA 4.342 4.342 3.536 0.806 RESID 288 (V): H 8.343 8.343 8.594 -0.251 RESID 289 (R): HA 4.246 4.246 4.460 -0.214 RESID 289 (R): H 8.146 8.146 7.559 0.587 RESID 290 (S): HA 5.389 5.389 4.794 0.595 RESID 290 (S): H 7.932 7.932 8.091 -0.159 RESID 291 (T): HA 4.539 4.539 4.784 -0.245 RESID 291 (T): H 9.241 9.241 8.314 0.927 RESID 292 (V): HA 3.754 3.754 3.776 -0.022 RESID 292 (V): H 8.922 8.922 8.554 0.368 RESID 293 (S): HA 4.232 4.232 4.247 -0.015 RESID 293 (S): H 8.371 8.371 7.813 0.558 RESID 294 (G): H 7.875 7.875 7.834 0.041 RESID 295 (R): HA 4.220 4.220 4.646 -0.426 RESID 295 (R): H 7.416 7.416 7.695 -0.279 RESID 296 (I): HA 4.406 4.406 4.321 0.085 RESID 296 (I): H 8.385 8.385 8.472 -0.087 RESID 297 (Y): HA 4.679 4.679 5.163 -0.484 RESID 297 (Y): H 8.638 8.638 7.869 0.769 RESID 298 (F): HA 4.965 4.965 4.463 0.502 RESID 298 (F): H 8.897 8.897 8.921 -0.024 RESID 299 (V): HA 4.105 4.105 4.412 -0.307 RESID 299 (V): H 9.228 9.228 8.345 0.883 RESID 300 (D): HA 3.312 3.312 4.863 -1.551 RESID 300 (D): H 7.999 7.999 7.828 0.171 RESID 301 (H): HA 4.136 4.136 4.368 -0.232 RESID 301 (H): H 8.519 8.519 8.204 0.315 RESID 302 (N): HA 4.180 4.180 4.642 -0.462 RESID 302 (N): H 8.259 8.259 8.366 -0.107 RESID 303 (N): HA 4.411 4.411 4.664 -0.253 RESID 303 (N): H 6.616 6.616 8.612 -1.996 RESID 304 (R): HA 1.995 1.995 4.221 -2.226 RESID 304 (R): H 7.958 7.958 7.698 0.260 RESID 305 (T): HA 4.531 4.531 4.556 -0.025 RESID 305 (T): H 6.815 6.815 7.448 -0.633 RESID 306 (T): HA 5.280 5.280 5.138 0.142 RESID 306 (T): H 7.982 7.982 8.379 -0.397 RESID 307 (Q): HA 4.654 4.654 4.593 0.061 RESID 307 (Q): H 8.973 8.973 8.609 0.364 RESID 308 (F): HA 4.887 4.887 4.691 0.196 RESID 308 (F): H 9.263 9.263 8.990 0.273 RESID 309 (T): HA 4.123 4.123 4.425 -0.302 RESID 309 (T): H 7.231 7.231 7.826 -0.595 RESID 310 (D): HA 2.514 2.514 5.462 -2.948 RESID 310 (D): H 8.346 8.346 8.442 -0.096 RESID 311 (P): HA 3.696 3.696 4.591 -0.895 RESID 312 (R): HA 3.675 3.675 4.217 -0.542 RESID 312 (R): H 8.394 8.394 8.213 0.181 N HA C CA CB H RESID 281 (P): ----- -0.693 ----- ----- ----- ----- RESID 282 (L): ----- -0.188 ----- ----- ----- -0.458 RESID 283 (P): ----- -0.044 ----- ----- ----- ----- RESID 284 (P): ----- -0.021 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.183 RESID 286 (W): ----- 1.172 ----- ----- ----- -0.471 RESID 287 (E): ----- 0.151 ----- ----- ----- 1.178 RESID 288 (V): ----- 0.806 ----- ----- ----- -0.251 RESID 289 (R): ----- -0.214 ----- ----- ----- 0.587 RESID 290 (S): ----- 0.595 ----- ----- ----- -0.159 RESID 291 (T): ----- -0.245 ----- ----- ----- 0.927 RESID 292 (V): ----- -0.022 ----- ----- ----- 0.368 RESID 293 (S): ----- -0.015 ----- ----- ----- 0.558 RESID 294 (G): ----- ----- ----- ----- ----- 0.041 RESID 295 (R): ----- -0.426 ----- ----- ----- -0.279 RESID 296 (I): ----- 0.085 ----- ----- ----- -0.087 RESID 297 (Y): ----- -0.484 ----- ----- ----- 0.769 RESID 298 (F): ----- 0.502 ----- ----- ----- -0.024 RESID 299 (V): ----- -0.307 ----- ----- ----- 0.883 RESID 300 (D): ----- -1.551 ----- ----- ----- 0.171 RESID 301 (H): ----- -0.232 ----- ----- ----- 0.315 RESID 302 (N): ----- -0.462 ----- ----- ----- -0.107 RESID 303 (N): ----- -0.253 ----- ----- ----- -1.996 RESID 304 (R): ----- -2.226 ----- ----- ----- 0.260 RESID 305 (T): ----- -0.025 ----- ----- ----- -0.633 RESID 306 (T): ----- 0.142 ----- ----- ----- -0.397 RESID 307 (Q): ----- 0.061 ----- ----- ----- 0.364 RESID 308 (F): ----- 0.196 ----- ----- ----- 0.273 RESID 309 (T): ----- -0.302 ----- ----- ----- -0.595 RESID 310 (D): ----- -2.948 ----- ----- ----- -0.096 RESID 311 (P): ----- -0.895 ----- ----- ----- ----- RESID 312 (R): ----- -0.542 ----- ----- ----- 0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.808 ppm Count: 33 Average Difference: 0.268 +/- 0.774 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: 0.603 ppm Count: 29 Average Difference: -0.039 +/- 0.612 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.366 -0.244 RESID 281 (P): HA 3.960 3.960 4.610 -0.650 RESID 282 (L): HA 4.301 4.301 4.570 -0.269 RESID 282 (L): H 7.607 7.607 8.118 -0.511 RESID 283 (P): HA 4.499 4.499 4.460 0.039 RESID 284 (P): HA 4.249 4.249 4.439 -0.190 RESID 285 (G): H 8.834 8.834 8.632 0.202 RESID 286 (W): HA 5.823 5.823 4.612 1.211 RESID 286 (W): H 7.512 7.512 7.675 -0.163 RESID 287 (E): HA 4.565 4.565 4.422 0.143 RESID 287 (E): H 9.279 9.279 7.988 1.291 RESID 288 (V): HA 4.342 4.342 3.635 0.707 RESID 288 (V): H 8.343 8.343 8.589 -0.246 RESID 289 (R): HA 4.246 4.246 4.466 -0.220 RESID 289 (R): H 8.146 8.146 7.477 0.669 RESID 290 (S): HA 5.389 5.389 4.714 0.675 RESID 290 (S): H 7.932 7.932 8.248 -0.316 RESID 291 (T): HA 4.539 4.539 4.706 -0.167 RESID 291 (T): H 9.241 9.241 8.231 1.010 RESID 292 (V): HA 3.754 3.754 3.890 -0.136 RESID 292 (V): H 8.922 8.922 8.545 0.377 RESID 293 (S): HA 4.232 4.232 4.278 -0.046 RESID 293 (S): H 8.371 8.371 7.983 0.388 RESID 294 (G): H 7.875 7.875 7.848 0.027 RESID 295 (R): HA 4.220 4.220 4.692 -0.472 RESID 295 (R): H 7.416 7.416 7.688 -0.272 RESID 296 (I): HA 4.406 4.406 4.312 0.094 RESID 296 (I): H 8.385 8.385 8.610 -0.225 RESID 297 (Y): HA 4.679 4.679 5.024 -0.345 RESID 297 (Y): H 8.638 8.638 7.942 0.696 RESID 298 (F): HA 4.965 4.965 4.397 0.568 RESID 298 (F): H 8.897 8.897 8.680 0.217 RESID 299 (V): HA 4.105 4.105 4.406 -0.301 RESID 299 (V): H 9.228 9.228 8.251 0.977 RESID 300 (D): HA 3.312 3.312 4.891 -1.579 RESID 300 (D): H 7.999 7.999 8.096 -0.097 RESID 301 (H): HA 4.136 4.136 4.455 -0.319 RESID 301 (H): H 8.519 8.519 8.004 0.515 RESID 302 (N): HA 4.180 4.180 4.667 -0.487 RESID 302 (N): H 8.259 8.259 8.569 -0.310 RESID 303 (N): HA 4.411 4.411 4.667 -0.256 RESID 303 (N): H 6.616 6.616 8.626 -2.010 RESID 304 (R): HA 1.995 1.995 4.190 -2.195 RESID 304 (R): H 7.958 7.958 7.723 0.235 RESID 305 (T): HA 4.531 4.531 4.550 -0.019 RESID 305 (T): H 6.815 6.815 7.790 -0.975 RESID 306 (T): HA 5.280 5.280 5.245 0.035 RESID 306 (T): H 7.982 7.982 8.350 -0.368 RESID 307 (Q): HA 4.654 4.654 4.632 0.022 RESID 307 (Q): H 8.973 8.973 8.017 0.956 RESID 308 (F): HA 4.887 4.887 4.850 0.037 RESID 308 (F): H 9.263 9.263 8.880 0.383 RESID 309 (T): HA 4.123 4.123 4.447 -0.324 RESID 309 (T): H 7.231 7.231 7.872 -0.641 RESID 310 (D): HA 2.514 2.514 5.360 -2.846 RESID 310 (D): H 8.346 8.346 8.648 -0.302 RESID 311 (P): HA 3.696 3.696 4.467 -0.771 RESID 312 (R): HA 3.675 3.675 4.266 -0.591 RESID 312 (R): H 8.394 8.394 7.843 0.551 N HA C CA CB H RESID 281 (P): ----- -0.650 ----- ----- ----- ----- RESID 282 (L): ----- -0.269 ----- ----- ----- -0.511 RESID 283 (P): ----- 0.039 ----- ----- ----- ----- RESID 284 (P): ----- -0.190 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.202 RESID 286 (W): ----- 1.211 ----- ----- ----- -0.163 RESID 287 (E): ----- 0.143 ----- ----- ----- 1.291 RESID 288 (V): ----- 0.707 ----- ----- ----- -0.246 RESID 289 (R): ----- -0.220 ----- ----- ----- 0.669 RESID 290 (S): ----- 0.675 ----- ----- ----- -0.316 RESID 291 (T): ----- -0.167 ----- ----- ----- 1.010 RESID 292 (V): ----- -0.136 ----- ----- ----- 0.377 RESID 293 (S): ----- -0.046 ----- ----- ----- 0.388 RESID 294 (G): ----- ----- ----- ----- ----- 0.027 RESID 295 (R): ----- -0.472 ----- ----- ----- -0.272 RESID 296 (I): ----- 0.094 ----- ----- ----- -0.225 RESID 297 (Y): ----- -0.345 ----- ----- ----- 0.696 RESID 298 (F): ----- 0.568 ----- ----- ----- 0.217 RESID 299 (V): ----- -0.301 ----- ----- ----- 0.977 RESID 300 (D): ----- -1.579 ----- ----- ----- -0.097 RESID 301 (H): ----- -0.319 ----- ----- ----- 0.515 RESID 302 (N): ----- -0.487 ----- ----- ----- -0.310 RESID 303 (N): ----- -0.256 ----- ----- ----- -2.010 RESID 304 (R): ----- -2.195 ----- ----- ----- 0.235 RESID 305 (T): ----- -0.019 ----- ----- ----- -0.975 RESID 306 (T): ----- 0.035 ----- ----- ----- -0.368 RESID 307 (Q): ----- 0.022 ----- ----- ----- 0.956 RESID 308 (F): ----- 0.037 ----- ----- ----- 0.383 RESID 309 (T): ----- -0.324 ----- ----- ----- -0.641 RESID 310 (D): ----- -2.846 ----- ----- ----- -0.302 RESID 311 (P): ----- -0.771 ----- ----- ----- ----- RESID 312 (R): ----- -0.591 ----- ----- ----- 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: 0.794 ppm Count: 33 Average Difference: 0.277 +/- 0.755 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: 0.670 ppm Count: 29 Average Difference: -0.063 +/- 0.679 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.189 -0.067 RESID 281 (P): HA 3.960 3.960 4.617 -0.657 RESID 282 (L): HA 4.301 4.301 4.411 -0.110 RESID 282 (L): H 7.607 7.607 8.023 -0.416 RESID 283 (P): HA 4.499 4.499 4.447 0.052 RESID 284 (P): HA 4.249 4.249 4.377 -0.128 RESID 285 (G): H 8.834 8.834 8.590 0.244 RESID 286 (W): HA 5.823 5.823 4.616 1.207 RESID 286 (W): H 7.512 7.512 7.683 -0.171 RESID 287 (E): HA 4.565 4.565 4.494 0.071 RESID 287 (E): H 9.279 9.279 7.958 1.321 RESID 288 (V): HA 4.342 4.342 3.799 0.543 RESID 288 (V): H 8.343 8.343 8.482 -0.139 RESID 289 (R): HA 4.246 4.246 4.433 -0.187 RESID 289 (R): H 8.146 8.146 7.581 0.565 RESID 290 (S): HA 5.389 5.389 5.093 0.296 RESID 290 (S): H 7.932 7.932 8.129 -0.197 RESID 291 (T): HA 4.539 4.539 4.734 -0.195 RESID 291 (T): H 9.241 9.241 8.411 0.830 RESID 292 (V): HA 3.754 3.754 3.883 -0.129 RESID 292 (V): H 8.922 8.922 8.473 0.449 RESID 293 (S): HA 4.232 4.232 4.291 -0.059 RESID 293 (S): H 8.371 8.371 8.057 0.314 RESID 294 (G): H 7.875 7.875 8.036 -0.161 RESID 295 (R): HA 4.220 4.220 4.759 -0.539 RESID 295 (R): H 7.416 7.416 7.644 -0.228 RESID 296 (I): HA 4.406 4.406 4.344 0.062 RESID 296 (I): H 8.385 8.385 8.740 -0.355 RESID 297 (Y): HA 4.679 4.679 4.989 -0.310 RESID 297 (Y): H 8.638 8.638 7.827 0.811 RESID 298 (F): HA 4.965 4.965 4.419 0.546 RESID 298 (F): H 8.897 8.897 8.658 0.239 RESID 299 (V): HA 4.105 4.105 4.587 -0.482 RESID 299 (V): H 9.228 9.228 8.202 1.026 RESID 300 (D): HA 3.312 3.312 4.901 -1.589 RESID 300 (D): H 7.999 7.999 8.193 -0.194 RESID 301 (H): HA 4.136 4.136 4.441 -0.305 RESID 301 (H): H 8.519 8.519 7.991 0.528 RESID 302 (N): HA 4.180 4.180 4.675 -0.495 RESID 302 (N): H 8.259 8.259 8.595 -0.336 RESID 303 (N): HA 4.411 4.411 4.718 -0.307 RESID 303 (N): H 6.616 6.616 8.384 -1.768 RESID 304 (R): HA 1.995 1.995 4.147 -2.152 RESID 304 (R): H 7.958 7.958 7.763 0.195 RESID 305 (T): HA 4.531 4.531 4.628 -0.097 RESID 305 (T): H 6.815 6.815 7.960 -1.145 RESID 306 (T): HA 5.280 5.280 5.190 0.090 RESID 306 (T): H 7.982 7.982 8.149 -0.167 RESID 307 (Q): HA 4.654 4.654 4.649 0.005 RESID 307 (Q): H 8.973 8.973 8.132 0.841 RESID 308 (F): HA 4.887 4.887 4.623 0.264 RESID 308 (F): H 9.263 9.263 8.973 0.290 RESID 309 (T): HA 4.123 4.123 4.430 -0.307 RESID 309 (T): H 7.231 7.231 7.878 -0.647 RESID 310 (D): HA 2.514 2.514 5.401 -2.887 RESID 310 (D): H 8.346 8.346 8.782 -0.436 RESID 311 (P): HA 3.696 3.696 4.613 -0.917 RESID 312 (R): HA 3.675 3.675 4.312 -0.637 RESID 312 (R): H 8.394 8.394 8.888 -0.494 N HA C CA CB H RESID 281 (P): ----- -0.657 ----- ----- ----- ----- RESID 282 (L): ----- -0.110 ----- ----- ----- -0.416 RESID 283 (P): ----- 0.052 ----- ----- ----- ----- RESID 284 (P): ----- -0.128 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.244 RESID 286 (W): ----- 1.207 ----- ----- ----- -0.171 RESID 287 (E): ----- 0.071 ----- ----- ----- 1.321 RESID 288 (V): ----- 0.543 ----- ----- ----- -0.139 RESID 289 (R): ----- -0.187 ----- ----- ----- 0.565 RESID 290 (S): ----- 0.296 ----- ----- ----- -0.197 RESID 291 (T): ----- -0.195 ----- ----- ----- 0.830 RESID 292 (V): ----- -0.129 ----- ----- ----- 0.449 RESID 293 (S): ----- -0.059 ----- ----- ----- 0.314 RESID 294 (G): ----- ----- ----- ----- ----- -0.161 RESID 295 (R): ----- -0.539 ----- ----- ----- -0.228 RESID 296 (I): ----- 0.062 ----- ----- ----- -0.355 RESID 297 (Y): ----- -0.310 ----- ----- ----- 0.811 RESID 298 (F): ----- 0.546 ----- ----- ----- 0.239 RESID 299 (V): ----- -0.482 ----- ----- ----- 1.026 RESID 300 (D): ----- -1.589 ----- ----- ----- -0.194 RESID 301 (H): ----- -0.305 ----- ----- ----- 0.528 RESID 302 (N): ----- -0.495 ----- ----- ----- -0.336 RESID 303 (N): ----- -0.307 ----- ----- ----- -1.768 RESID 304 (R): ----- -2.152 ----- ----- ----- 0.195 RESID 305 (T): ----- -0.097 ----- ----- ----- -1.145 RESID 306 (T): ----- 0.090 ----- ----- ----- -0.167 RESID 307 (Q): ----- 0.005 ----- ----- ----- 0.841 RESID 308 (F): ----- 0.264 ----- ----- ----- 0.290 RESID 309 (T): ----- -0.307 ----- ----- ----- -0.647 RESID 310 (D): ----- -2.887 ----- ----- ----- -0.436 RESID 311 (P): ----- -0.917 ----- ----- ----- ----- RESID 312 (R): ----- -0.637 ----- ----- ----- -0.494 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.794 ppm Count: 33 Average Difference: 0.300 +/- 0.746 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: 0.641 ppm Count: 29 Average Difference: -0.025 +/- 0.652 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.176 -0.054 RESID 281 (P): HA 3.960 3.960 4.644 -0.684 RESID 282 (L): HA 4.301 4.301 4.347 -0.046 RESID 282 (L): H 7.607 7.607 7.958 -0.351 RESID 283 (P): HA 4.499 4.499 4.716 -0.217 RESID 284 (P): HA 4.249 4.249 4.245 0.004 RESID 285 (G): H 8.834 8.834 8.575 0.259 RESID 286 (W): HA 5.823 5.823 4.638 1.185 RESID 286 (W): H 7.512 7.512 8.189 -0.677 RESID 287 (E): HA 4.565 4.565 4.480 0.085 RESID 287 (E): H 9.279 9.279 7.879 1.400 RESID 288 (V): HA 4.342 4.342 3.710 0.632 RESID 288 (V): H 8.343 8.343 8.481 -0.138 RESID 289 (R): HA 4.246 4.246 4.454 -0.208 RESID 289 (R): H 8.146 8.146 7.517 0.629 RESID 290 (S): HA 5.389 5.389 4.824 0.565 RESID 290 (S): H 7.932 7.932 8.136 -0.204 RESID 291 (T): HA 4.539 4.539 4.732 -0.193 RESID 291 (T): H 9.241 9.241 8.211 1.030 RESID 292 (V): HA 3.754 3.754 3.911 -0.157 RESID 292 (V): H 8.922 8.922 8.603 0.319 RESID 293 (S): HA 4.232 4.232 4.347 -0.115 RESID 293 (S): H 8.371 8.371 7.787 0.584 RESID 294 (G): H 7.875 7.875 8.221 -0.346 RESID 295 (R): HA 4.220 4.220 4.865 -0.645 RESID 295 (R): H 7.416 7.416 7.590 -0.174 RESID 296 (I): HA 4.406 4.406 4.385 0.021 RESID 296 (I): H 8.385 8.385 8.895 -0.510 RESID 297 (Y): HA 4.679 4.679 4.911 -0.232 RESID 297 (Y): H 8.638 8.638 7.827 0.811 RESID 298 (F): HA 4.965 4.965 4.416 0.549 RESID 298 (F): H 8.897 8.897 8.589 0.308 RESID 299 (V): HA 4.105 4.105 4.585 -0.480 RESID 299 (V): H 9.228 9.228 8.136 1.092 RESID 300 (D): HA 3.312 3.312 4.957 -1.645 RESID 300 (D): H 7.999 7.999 8.184 -0.185 RESID 301 (H): HA 4.136 4.136 4.299 -0.163 RESID 301 (H): H 8.519 8.519 8.237 0.282 RESID 302 (N): HA 4.180 4.180 4.680 -0.500 RESID 302 (N): H 8.259 8.259 8.504 -0.245 RESID 303 (N): HA 4.411 4.411 4.773 -0.362 RESID 303 (N): H 6.616 6.616 8.728 -2.112 RESID 304 (R): HA 1.995 1.995 4.109 -2.114 RESID 304 (R): H 7.958 7.958 7.838 0.120 RESID 305 (T): HA 4.531 4.531 4.415 0.116 RESID 305 (T): H 6.815 6.815 8.008 -1.193 RESID 306 (T): HA 5.280 5.280 5.299 -0.019 RESID 306 (T): H 7.982 7.982 8.374 -0.392 RESID 307 (Q): HA 4.654 4.654 4.600 0.054 RESID 307 (Q): H 8.973 8.973 8.003 0.970 RESID 308 (F): HA 4.887 4.887 4.763 0.124 RESID 308 (F): H 9.263 9.263 8.885 0.378 RESID 309 (T): HA 4.123 4.123 4.362 -0.239 RESID 309 (T): H 7.231 7.231 7.697 -0.466 RESID 310 (D): HA 2.514 2.514 5.464 -2.950 RESID 310 (D): H 8.346 8.346 8.571 -0.225 RESID 311 (P): HA 3.696 3.696 4.481 -0.785 RESID 312 (R): HA 3.675 3.675 4.183 -0.508 RESID 312 (R): H 8.394 8.394 8.313 0.081 N HA C CA CB H RESID 281 (P): ----- -0.684 ----- ----- ----- ----- RESID 282 (L): ----- -0.046 ----- ----- ----- -0.351 RESID 283 (P): ----- -0.217 ----- ----- ----- ----- RESID 284 (P): ----- 0.004 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.259 RESID 286 (W): ----- 1.185 ----- ----- ----- -0.677 RESID 287 (E): ----- 0.085 ----- ----- ----- 1.400 RESID 288 (V): ----- 0.632 ----- ----- ----- -0.138 RESID 289 (R): ----- -0.208 ----- ----- ----- 0.629 RESID 290 (S): ----- 0.565 ----- ----- ----- -0.204 RESID 291 (T): ----- -0.193 ----- ----- ----- 1.030 RESID 292 (V): ----- -0.157 ----- ----- ----- 0.319 RESID 293 (S): ----- -0.115 ----- ----- ----- 0.584 RESID 294 (G): ----- ----- ----- ----- ----- -0.346 RESID 295 (R): ----- -0.645 ----- ----- ----- -0.174 RESID 296 (I): ----- 0.021 ----- ----- ----- -0.510 RESID 297 (Y): ----- -0.232 ----- ----- ----- 0.811 RESID 298 (F): ----- 0.549 ----- ----- ----- 0.308 RESID 299 (V): ----- -0.480 ----- ----- ----- 1.092 RESID 300 (D): ----- -1.645 ----- ----- ----- -0.185 RESID 301 (H): ----- -0.163 ----- ----- ----- 0.282 RESID 302 (N): ----- -0.500 ----- ----- ----- -0.245 RESID 303 (N): ----- -0.362 ----- ----- ----- -2.112 RESID 304 (R): ----- -2.114 ----- ----- ----- 0.120 RESID 305 (T): ----- 0.116 ----- ----- ----- -1.193 RESID 306 (T): ----- -0.019 ----- ----- ----- -0.392 RESID 307 (Q): ----- 0.054 ----- ----- ----- 0.970 RESID 308 (F): ----- 0.124 ----- ----- ----- 0.378 RESID 309 (T): ----- -0.239 ----- ----- ----- -0.466 RESID 310 (D): ----- -2.950 ----- ----- ----- -0.225 RESID 311 (P): ----- -0.785 ----- ----- ----- ----- RESID 312 (R): ----- -0.508 ----- ----- ----- 0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.807 ppm Count: 33 Average Difference: 0.303 +/- 0.760 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: 0.707 ppm Count: 29 Average Difference: -0.034 +/- 0.719 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.398 -0.276 RESID 281 (P): HA 3.960 3.960 4.669 -0.709 RESID 282 (L): HA 4.301 4.301 4.465 -0.164 RESID 282 (L): H 7.607 7.607 8.034 -0.427 RESID 283 (P): HA 4.499 4.499 4.635 -0.136 RESID 284 (P): HA 4.249 4.249 4.293 -0.044 RESID 285 (G): H 8.834 8.834 8.673 0.161 RESID 286 (W): HA 5.823 5.823 4.614 1.209 RESID 286 (W): H 7.512 7.512 7.816 -0.304 RESID 287 (E): HA 4.565 4.565 4.451 0.114 RESID 287 (E): H 9.279 9.279 8.057 1.222 RESID 288 (V): HA 4.342 4.342 3.629 0.713 RESID 288 (V): H 8.343 8.343 8.590 -0.247 RESID 289 (R): HA 4.246 4.246 4.500 -0.254 RESID 289 (R): H 8.146 8.146 7.627 0.519 RESID 290 (S): HA 5.389 5.389 4.873 0.516 RESID 290 (S): H 7.932 7.932 8.213 -0.281 RESID 291 (T): HA 4.539 4.539 4.693 -0.154 RESID 291 (T): H 9.241 9.241 8.405 0.836 RESID 292 (V): HA 3.754 3.754 3.860 -0.106 RESID 292 (V): H 8.922 8.922 8.669 0.253 RESID 293 (S): HA 4.232 4.232 4.281 -0.049 RESID 293 (S): H 8.371 8.371 8.061 0.310 RESID 294 (G): H 7.875 7.875 8.117 -0.242 RESID 295 (R): HA 4.220 4.220 4.764 -0.544 RESID 295 (R): H 7.416 7.416 7.618 -0.202 RESID 296 (I): HA 4.406 4.406 4.329 0.077 RESID 296 (I): H 8.385 8.385 8.860 -0.475 RESID 297 (Y): HA 4.679 4.679 5.088 -0.409 RESID 297 (Y): H 8.638 8.638 7.915 0.723 RESID 298 (F): HA 4.965 4.965 4.502 0.463 RESID 298 (F): H 8.897 8.897 8.548 0.349 RESID 299 (V): HA 4.105 4.105 4.653 -0.548 RESID 299 (V): H 9.228 9.228 8.301 0.927 RESID 300 (D): HA 3.312 3.312 4.809 -1.497 RESID 300 (D): H 7.999 7.999 7.849 0.150 RESID 301 (H): HA 4.136 4.136 4.440 -0.304 RESID 301 (H): H 8.519 8.519 8.114 0.405 RESID 302 (N): HA 4.180 4.180 4.687 -0.507 RESID 302 (N): H 8.259 8.259 8.107 0.152 RESID 303 (N): HA 4.411 4.411 4.721 -0.310 RESID 303 (N): H 6.616 6.616 8.842 -2.226 RESID 304 (R): HA 1.995 1.995 4.049 -2.054 RESID 304 (R): H 7.958 7.958 7.789 0.169 RESID 305 (T): HA 4.531 4.531 4.564 -0.033 RESID 305 (T): H 6.815 6.815 7.924 -1.109 RESID 306 (T): HA 5.280 5.280 5.193 0.087 RESID 306 (T): H 7.982 7.982 8.170 -0.188 RESID 307 (Q): HA 4.654 4.654 4.620 0.034 RESID 307 (Q): H 8.973 8.973 8.485 0.488 RESID 308 (F): HA 4.887 4.887 4.756 0.131 RESID 308 (F): H 9.263 9.263 9.018 0.245 RESID 309 (T): HA 4.123 4.123 4.405 -0.282 RESID 309 (T): H 7.231 7.231 7.888 -0.657 RESID 310 (D): HA 2.514 2.514 5.315 -2.801 RESID 310 (D): H 8.346 8.346 8.468 -0.122 RESID 311 (P): HA 3.696 3.696 4.534 -0.838 RESID 312 (R): HA 3.675 3.675 4.388 -0.713 RESID 312 (R): H 8.394 8.394 8.570 -0.176 N HA C CA CB H RESID 281 (P): ----- -0.709 ----- ----- ----- ----- RESID 282 (L): ----- -0.164 ----- ----- ----- -0.427 RESID 283 (P): ----- -0.136 ----- ----- ----- ----- RESID 284 (P): ----- -0.044 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.161 RESID 286 (W): ----- 1.209 ----- ----- ----- -0.304 RESID 287 (E): ----- 0.114 ----- ----- ----- 1.222 RESID 288 (V): ----- 0.713 ----- ----- ----- -0.247 RESID 289 (R): ----- -0.254 ----- ----- ----- 0.519 RESID 290 (S): ----- 0.516 ----- ----- ----- -0.281 RESID 291 (T): ----- -0.154 ----- ----- ----- 0.836 RESID 292 (V): ----- -0.106 ----- ----- ----- 0.253 RESID 293 (S): ----- -0.049 ----- ----- ----- 0.310 RESID 294 (G): ----- ----- ----- ----- ----- -0.242 RESID 295 (R): ----- -0.544 ----- ----- ----- -0.202 RESID 296 (I): ----- 0.077 ----- ----- ----- -0.475 RESID 297 (Y): ----- -0.409 ----- ----- ----- 0.723 RESID 298 (F): ----- 0.463 ----- ----- ----- 0.349 RESID 299 (V): ----- -0.548 ----- ----- ----- 0.927 RESID 300 (D): ----- -1.497 ----- ----- ----- 0.150 RESID 301 (H): ----- -0.304 ----- ----- ----- 0.405 RESID 302 (N): ----- -0.507 ----- ----- ----- 0.152 RESID 303 (N): ----- -0.310 ----- ----- ----- -2.226 RESID 304 (R): ----- -2.054 ----- ----- ----- 0.169 RESID 305 (T): ----- -0.033 ----- ----- ----- -1.109 RESID 306 (T): ----- 0.087 ----- ----- ----- -0.188 RESID 307 (Q): ----- 0.034 ----- ----- ----- 0.488 RESID 308 (F): ----- 0.131 ----- ----- ----- 0.245 RESID 309 (T): ----- -0.282 ----- ----- ----- -0.657 RESID 310 (D): ----- -2.801 ----- ----- ----- -0.122 RESID 311 (P): ----- -0.838 ----- ----- ----- ----- RESID 312 (R): ----- -0.713 ----- ----- ----- -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.779 ppm Count: 33 Average Difference: 0.288 +/- 0.736 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: 0.649 ppm Count: 29 Average Difference: 0.001 +/- 0.660 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.140 -0.018 RESID 281 (P): HA 3.960 3.960 4.679 -0.719 RESID 282 (L): HA 4.301 4.301 4.589 -0.288 RESID 282 (L): H 7.607 7.607 8.081 -0.474 RESID 283 (P): HA 4.499 4.499 4.589 -0.090 RESID 284 (P): HA 4.249 4.249 4.373 -0.124 RESID 285 (G): H 8.834 8.834 8.569 0.265 RESID 286 (W): HA 5.823 5.823 4.625 1.198 RESID 286 (W): H 7.512 7.512 8.007 -0.495 RESID 287 (E): HA 4.565 4.565 4.507 0.058 RESID 287 (E): H 9.279 9.279 8.022 1.257 RESID 288 (V): HA 4.342 4.342 3.447 0.895 RESID 288 (V): H 8.343 8.343 8.627 -0.284 RESID 289 (R): HA 4.246 4.246 4.509 -0.263 RESID 289 (R): H 8.146 8.146 7.536 0.610 RESID 290 (S): HA 5.389 5.389 4.804 0.585 RESID 290 (S): H 7.932 7.932 8.371 -0.439 RESID 291 (T): HA 4.539 4.539 4.660 -0.121 RESID 291 (T): H 9.241 9.241 8.282 0.959 RESID 292 (V): HA 3.754 3.754 3.877 -0.123 RESID 292 (V): H 8.922 8.922 8.708 0.214 RESID 293 (S): HA 4.232 4.232 4.290 -0.058 RESID 293 (S): H 8.371 8.371 7.914 0.457 RESID 294 (G): H 7.875 7.875 7.883 -0.008 RESID 295 (R): HA 4.220 4.220 4.736 -0.516 RESID 295 (R): H 7.416 7.416 7.623 -0.207 RESID 296 (I): HA 4.406 4.406 4.372 0.034 RESID 296 (I): H 8.385 8.385 8.701 -0.316 RESID 297 (Y): HA 4.679 4.679 5.140 -0.461 RESID 297 (Y): H 8.638 8.638 7.916 0.722 RESID 298 (F): HA 4.965 4.965 4.465 0.500 RESID 298 (F): H 8.897 8.897 8.574 0.323 RESID 299 (V): HA 4.105 4.105 4.729 -0.624 RESID 299 (V): H 9.228 9.228 8.199 1.029 RESID 300 (D): HA 3.312 3.312 4.869 -1.556 RESID 300 (D): H 7.999 7.999 7.874 0.125 RESID 301 (H): HA 4.136 4.136 4.431 -0.295 RESID 301 (H): H 8.519 8.519 8.119 0.400 RESID 302 (N): HA 4.180 4.180 4.705 -0.525 RESID 302 (N): H 8.259 8.259 8.231 0.028 RESID 303 (N): HA 4.411 4.411 4.687 -0.276 RESID 303 (N): H 6.616 6.616 8.736 -2.120 RESID 304 (R): HA 1.995 1.995 4.138 -2.143 RESID 304 (R): H 7.958 7.958 8.004 -0.046 RESID 305 (T): HA 4.531 4.531 4.611 -0.080 RESID 305 (T): H 6.815 6.815 7.856 -1.042 RESID 306 (T): HA 5.280 5.280 5.166 0.114 RESID 306 (T): H 7.982 7.982 8.170 -0.188 RESID 307 (Q): HA 4.654 4.654 4.621 0.033 RESID 307 (Q): H 8.973 8.973 8.494 0.479 RESID 308 (F): HA 4.887 4.887 4.761 0.126 RESID 308 (F): H 9.263 9.263 8.900 0.363 RESID 309 (T): HA 4.123 4.123 4.400 -0.277 RESID 309 (T): H 7.231 7.231 7.890 -0.659 RESID 310 (D): HA 2.514 2.514 5.403 -2.889 RESID 310 (D): H 8.346 8.346 8.495 -0.149 RESID 311 (P): HA 3.696 3.696 4.635 -0.939 RESID 312 (R): HA 3.675 3.675 4.326 -0.651 RESID 312 (R): H 8.394 8.394 8.506 -0.112 N HA C CA CB H RESID 281 (P): ----- -0.719 ----- ----- ----- ----- RESID 282 (L): ----- -0.288 ----- ----- ----- -0.474 RESID 283 (P): ----- -0.090 ----- ----- ----- ----- RESID 284 (P): ----- -0.124 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.265 RESID 286 (W): ----- 1.198 ----- ----- ----- -0.495 RESID 287 (E): ----- 0.058 ----- ----- ----- 1.257 RESID 288 (V): ----- 0.895 ----- ----- ----- -0.284 RESID 289 (R): ----- -0.263 ----- ----- ----- 0.610 RESID 290 (S): ----- 0.585 ----- ----- ----- -0.439 RESID 291 (T): ----- -0.121 ----- ----- ----- 0.959 RESID 292 (V): ----- -0.123 ----- ----- ----- 0.214 RESID 293 (S): ----- -0.058 ----- ----- ----- 0.457 RESID 294 (G): ----- ----- ----- ----- ----- -0.008 RESID 295 (R): ----- -0.516 ----- ----- ----- -0.207 RESID 296 (I): ----- 0.034 ----- ----- ----- -0.316 RESID 297 (Y): ----- -0.461 ----- ----- ----- 0.722 RESID 298 (F): ----- 0.500 ----- ----- ----- 0.323 RESID 299 (V): ----- -0.624 ----- ----- ----- 1.029 RESID 300 (D): ----- -1.556 ----- ----- ----- 0.125 RESID 301 (H): ----- -0.295 ----- ----- ----- 0.400 RESID 302 (N): ----- -0.525 ----- ----- ----- 0.028 RESID 303 (N): ----- -0.276 ----- ----- ----- -2.120 RESID 304 (R): ----- -2.143 ----- ----- ----- -0.046 RESID 305 (T): ----- -0.080 ----- ----- ----- -1.042 RESID 306 (T): ----- 0.114 ----- ----- ----- -0.188 RESID 307 (Q): ----- 0.033 ----- ----- ----- 0.479 RESID 308 (F): ----- 0.126 ----- ----- ----- 0.363 RESID 309 (T): ----- -0.277 ----- ----- ----- -0.659 RESID 310 (D): ----- -2.889 ----- ----- ----- -0.149 RESID 311 (P): ----- -0.939 ----- ----- ----- ----- RESID 312 (R): ----- -0.651 ----- ----- ----- -0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.818 ppm Count: 33 Average Difference: 0.318 +/- 0.765 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: 0.654 ppm Count: 29 Average Difference: -0.023 +/- 0.665 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.292 -0.170 RESID 281 (P): HA 3.960 3.960 4.555 -0.595 RESID 282 (L): HA 4.301 4.301 4.381 -0.080 RESID 282 (L): H 7.607 7.607 8.024 -0.417 RESID 283 (P): HA 4.499 4.499 4.468 0.031 RESID 284 (P): HA 4.249 4.249 4.314 -0.065 RESID 285 (G): H 8.834 8.834 8.438 0.396 RESID 286 (W): HA 5.823 5.823 4.652 1.171 RESID 286 (W): H 7.512 7.512 7.687 -0.175 RESID 287 (E): HA 4.565 4.565 4.557 0.008 RESID 287 (E): H 9.279 9.279 7.973 1.306 RESID 288 (V): HA 4.342 4.342 3.800 0.542 RESID 288 (V): H 8.343 8.343 8.501 -0.158 RESID 289 (R): HA 4.246 4.246 4.480 -0.234 RESID 289 (R): H 8.146 8.146 7.544 0.602 RESID 290 (S): HA 5.389 5.389 5.020 0.369 RESID 290 (S): H 7.932 7.932 8.253 -0.321 RESID 291 (T): HA 4.539 4.539 4.629 -0.090 RESID 291 (T): H 9.241 9.241 8.424 0.817 RESID 292 (V): HA 3.754 3.754 3.868 -0.114 RESID 292 (V): H 8.922 8.922 8.654 0.268 RESID 293 (S): HA 4.232 4.232 4.301 -0.069 RESID 293 (S): H 8.371 8.371 8.042 0.329 RESID 294 (G): H 7.875 7.875 8.254 -0.379 RESID 295 (R): HA 4.220 4.220 4.739 -0.519 RESID 295 (R): H 7.416 7.416 7.669 -0.253 RESID 296 (I): HA 4.406 4.406 4.304 0.102 RESID 296 (I): H 8.385 8.385 8.744 -0.359 RESID 297 (Y): HA 4.679 4.679 4.914 -0.235 RESID 297 (Y): H 8.638 8.638 7.762 0.876 RESID 298 (F): HA 4.965 4.965 4.417 0.548 RESID 298 (F): H 8.897 8.897 8.742 0.155 RESID 299 (V): HA 4.105 4.105 4.712 -0.607 RESID 299 (V): H 9.228 9.228 8.043 1.185 RESID 300 (D): HA 3.312 3.312 4.853 -1.541 RESID 300 (D): H 7.999 7.999 8.067 -0.068 RESID 301 (H): HA 4.136 4.136 4.342 -0.206 RESID 301 (H): H 8.519 8.519 8.118 0.401 RESID 302 (N): HA 4.180 4.180 4.667 -0.487 RESID 302 (N): H 8.259 8.259 8.321 -0.062 RESID 303 (N): HA 4.411 4.411 4.770 -0.359 RESID 303 (N): H 6.616 6.616 8.050 -1.434 RESID 304 (R): HA 1.995 1.995 4.045 -2.050 RESID 304 (R): H 7.958 7.958 7.821 0.137 RESID 305 (T): HA 4.531 4.531 4.622 -0.091 RESID 305 (T): H 6.815 6.815 7.904 -1.089 RESID 306 (T): HA 5.280 5.280 5.052 0.228 RESID 306 (T): H 7.982 7.982 8.068 -0.086 RESID 307 (Q): HA 4.654 4.654 4.596 0.058 RESID 307 (Q): H 8.973 8.973 7.994 0.979 RESID 308 (F): HA 4.887 4.887 4.829 0.058 RESID 308 (F): H 9.263 9.263 8.819 0.444 RESID 309 (T): HA 4.123 4.123 4.388 -0.265 RESID 309 (T): H 7.231 7.231 7.969 -0.738 RESID 310 (D): HA 2.514 2.514 5.337 -2.823 RESID 310 (D): H 8.346 8.346 8.653 -0.307 RESID 311 (P): HA 3.696 3.696 4.488 -0.792 RESID 312 (R): HA 3.675 3.675 4.669 -0.994 RESID 312 (R): H 8.394 8.394 8.596 -0.202 N HA C CA CB H RESID 281 (P): ----- -0.595 ----- ----- ----- ----- RESID 282 (L): ----- -0.080 ----- ----- ----- -0.417 RESID 283 (P): ----- 0.031 ----- ----- ----- ----- RESID 284 (P): ----- -0.065 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.396 RESID 286 (W): ----- 1.171 ----- ----- ----- -0.175 RESID 287 (E): ----- 0.008 ----- ----- ----- 1.306 RESID 288 (V): ----- 0.542 ----- ----- ----- -0.158 RESID 289 (R): ----- -0.234 ----- ----- ----- 0.602 RESID 290 (S): ----- 0.369 ----- ----- ----- -0.321 RESID 291 (T): ----- -0.090 ----- ----- ----- 0.817 RESID 292 (V): ----- -0.114 ----- ----- ----- 0.268 RESID 293 (S): ----- -0.069 ----- ----- ----- 0.329 RESID 294 (G): ----- ----- ----- ----- ----- -0.379 RESID 295 (R): ----- -0.519 ----- ----- ----- -0.253 RESID 296 (I): ----- 0.102 ----- ----- ----- -0.359 RESID 297 (Y): ----- -0.235 ----- ----- ----- 0.876 RESID 298 (F): ----- 0.548 ----- ----- ----- 0.155 RESID 299 (V): ----- -0.607 ----- ----- ----- 1.185 RESID 300 (D): ----- -1.541 ----- ----- ----- -0.068 RESID 301 (H): ----- -0.206 ----- ----- ----- 0.401 RESID 302 (N): ----- -0.487 ----- ----- ----- -0.062 RESID 303 (N): ----- -0.359 ----- ----- ----- -1.434 RESID 304 (R): ----- -2.050 ----- ----- ----- 0.137 RESID 305 (T): ----- -0.091 ----- ----- ----- -1.089 RESID 306 (T): ----- 0.228 ----- ----- ----- -0.086 RESID 307 (Q): ----- 0.058 ----- ----- ----- 0.979 RESID 308 (F): ----- 0.058 ----- ----- ----- 0.444 RESID 309 (T): ----- -0.265 ----- ----- ----- -0.738 RESID 310 (D): ----- -2.823 ----- ----- ----- -0.307 RESID 311 (P): ----- -0.792 ----- ----- ----- ----- RESID 312 (R): ----- -0.994 ----- ----- ----- -0.202 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.782 ppm Count: 33 Average Difference: 0.298 +/- 0.734 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: 0.623 ppm Count: 29 Average Difference: -0.058 +/- 0.631 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.380 -0.258 RESID 281 (P): HA 3.960 3.960 4.640 -0.680 RESID 282 (L): HA 4.301 4.301 4.291 0.010 RESID 282 (L): H 7.607 7.607 8.046 -0.439 RESID 283 (P): HA 4.499 4.499 4.554 -0.055 RESID 284 (P): HA 4.249 4.249 4.343 -0.094 RESID 285 (G): H 8.834 8.834 8.645 0.189 RESID 286 (W): HA 5.823 5.823 4.627 1.196 RESID 286 (W): H 7.512 7.512 7.735 -0.223 RESID 287 (E): HA 4.565 4.565 4.516 0.049 RESID 287 (E): H 9.279 9.279 7.966 1.313 RESID 288 (V): HA 4.342 4.342 3.747 0.595 RESID 288 (V): H 8.343 8.343 8.511 -0.168 RESID 289 (R): HA 4.246 4.246 4.494 -0.248 RESID 289 (R): H 8.146 8.146 7.521 0.625 RESID 290 (S): HA 5.389 5.389 4.740 0.649 RESID 290 (S): H 7.932 7.932 8.515 -0.583 RESID 291 (T): HA 4.539 4.539 4.781 -0.242 RESID 291 (T): H 9.241 9.241 8.304 0.937 RESID 292 (V): HA 3.754 3.754 3.836 -0.082 RESID 292 (V): H 8.922 8.922 8.797 0.125 RESID 293 (S): HA 4.232 4.232 4.280 -0.048 RESID 293 (S): H 8.371 8.371 8.027 0.344 RESID 294 (G): H 7.875 7.875 8.064 -0.189 RESID 295 (R): HA 4.220 4.220 4.844 -0.624 RESID 295 (R): H 7.416 7.416 7.554 -0.138 RESID 296 (I): HA 4.406 4.406 4.364 0.042 RESID 296 (I): H 8.385 8.385 8.768 -0.383 RESID 297 (Y): HA 4.679 4.679 5.080 -0.401 RESID 297 (Y): H 8.638 8.638 7.866 0.772 RESID 298 (F): HA 4.965 4.965 4.382 0.583 RESID 298 (F): H 8.897 8.897 8.443 0.454 RESID 299 (V): HA 4.105 4.105 4.356 -0.251 RESID 299 (V): H 9.228 9.228 8.191 1.037 RESID 300 (D): HA 3.312 3.312 4.807 -1.495 RESID 300 (D): H 7.999 7.999 8.178 -0.179 RESID 301 (H): HA 4.136 4.136 4.466 -0.330 RESID 301 (H): H 8.519 8.519 7.955 0.564 RESID 302 (N): HA 4.180 4.180 4.633 -0.453 RESID 302 (N): H 8.259 8.259 8.761 -0.502 RESID 303 (N): HA 4.411 4.411 4.643 -0.232 RESID 303 (N): H 6.616 6.616 8.295 -1.679 RESID 304 (R): HA 1.995 1.995 4.241 -2.246 RESID 304 (R): H 7.958 7.958 7.578 0.380 RESID 305 (T): HA 4.531 4.531 4.491 0.040 RESID 305 (T): H 6.815 6.815 7.944 -1.129 RESID 306 (T): HA 5.280 5.280 5.033 0.247 RESID 306 (T): H 7.982 7.982 8.165 -0.183 RESID 307 (Q): HA 4.654 4.654 4.546 0.108 RESID 307 (Q): H 8.973 8.973 8.262 0.711 RESID 308 (F): HA 4.887 4.887 4.806 0.081 RESID 308 (F): H 9.263 9.263 8.834 0.429 RESID 309 (T): HA 4.123 4.123 4.498 -0.375 RESID 309 (T): H 7.231 7.231 7.766 -0.535 RESID 310 (D): HA 2.514 2.514 5.369 -2.855 RESID 310 (D): H 8.346 8.346 8.620 -0.274 RESID 311 (P): HA 3.696 3.696 4.519 -0.823 RESID 312 (R): HA 3.675 3.675 4.223 -0.548 RESID 312 (R): H 8.394 8.394 8.233 0.161 N HA C CA CB H RESID 281 (P): ----- -0.680 ----- ----- ----- ----- RESID 282 (L): ----- 0.010 ----- ----- ----- -0.439 RESID 283 (P): ----- -0.055 ----- ----- ----- ----- RESID 284 (P): ----- -0.094 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.189 RESID 286 (W): ----- 1.196 ----- ----- ----- -0.223 RESID 287 (E): ----- 0.049 ----- ----- ----- 1.313 RESID 288 (V): ----- 0.595 ----- ----- ----- -0.168 RESID 289 (R): ----- -0.248 ----- ----- ----- 0.625 RESID 290 (S): ----- 0.649 ----- ----- ----- -0.583 RESID 291 (T): ----- -0.242 ----- ----- ----- 0.937 RESID 292 (V): ----- -0.082 ----- ----- ----- 0.125 RESID 293 (S): ----- -0.048 ----- ----- ----- 0.344 RESID 294 (G): ----- ----- ----- ----- ----- -0.189 RESID 295 (R): ----- -0.624 ----- ----- ----- -0.138 RESID 296 (I): ----- 0.042 ----- ----- ----- -0.383 RESID 297 (Y): ----- -0.401 ----- ----- ----- 0.772 RESID 298 (F): ----- 0.583 ----- ----- ----- 0.454 RESID 299 (V): ----- -0.251 ----- ----- ----- 1.037 RESID 300 (D): ----- -1.495 ----- ----- ----- -0.179 RESID 301 (H): ----- -0.330 ----- ----- ----- 0.564 RESID 302 (N): ----- -0.453 ----- ----- ----- -0.502 RESID 303 (N): ----- -0.232 ----- ----- ----- -1.679 RESID 304 (R): ----- -2.246 ----- ----- ----- 0.380 RESID 305 (T): ----- 0.040 ----- ----- ----- -1.129 RESID 306 (T): ----- 0.247 ----- ----- ----- -0.183 RESID 307 (Q): ----- 0.108 ----- ----- ----- 0.711 RESID 308 (F): ----- 0.081 ----- ----- ----- 0.429 RESID 309 (T): ----- -0.375 ----- ----- ----- -0.535 RESID 310 (D): ----- -2.855 ----- ----- ----- -0.274 RESID 311 (P): ----- -0.823 ----- ----- ----- ----- RESID 312 (R): ----- -0.548 ----- ----- ----- 0.161 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.795 ppm Count: 33 Average Difference: 0.270 +/- 0.759 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: 0.640 ppm Count: 29 Average Difference: -0.041 +/- 0.650 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.022 0.100 RESID 281 (P): HA 3.960 3.960 4.518 -0.558 RESID 282 (L): HA 4.301 4.301 4.372 -0.071 RESID 282 (L): H 7.607 7.607 8.083 -0.476 RESID 283 (P): HA 4.499 4.499 4.612 -0.113 RESID 284 (P): HA 4.249 4.249 4.334 -0.085 RESID 285 (G): H 8.834 8.834 8.634 0.200 RESID 286 (W): HA 5.823 5.823 4.666 1.157 RESID 286 (W): H 7.512 7.512 7.882 -0.370 RESID 287 (E): HA 4.565 4.565 4.541 0.024 RESID 287 (E): H 9.279 9.279 7.978 1.301 RESID 288 (V): HA 4.342 4.342 3.454 0.888 RESID 288 (V): H 8.343 8.343 8.485 -0.142 RESID 289 (R): HA 4.246 4.246 4.440 -0.194 RESID 289 (R): H 8.146 8.146 7.431 0.715 RESID 290 (S): HA 5.389 5.389 4.889 0.500 RESID 290 (S): H 7.932 7.932 8.394 -0.462 RESID 291 (T): HA 4.539 4.539 4.758 -0.219 RESID 291 (T): H 9.241 9.241 8.279 0.962 RESID 292 (V): HA 3.754 3.754 3.880 -0.126 RESID 292 (V): H 8.922 8.922 8.603 0.319 RESID 293 (S): HA 4.232 4.232 4.305 -0.073 RESID 293 (S): H 8.371 8.371 7.830 0.541 RESID 294 (G): H 7.875 7.875 8.079 -0.204 RESID 295 (R): HA 4.220 4.220 4.803 -0.583 RESID 295 (R): H 7.416 7.416 7.539 -0.123 RESID 296 (I): HA 4.406 4.406 4.325 0.081 RESID 296 (I): H 8.385 8.385 8.664 -0.279 RESID 297 (Y): HA 4.679 4.679 5.180 -0.501 RESID 297 (Y): H 8.638 8.638 7.900 0.738 RESID 298 (F): HA 4.965 4.965 4.365 0.600 RESID 298 (F): H 8.897 8.897 8.443 0.454 RESID 299 (V): HA 4.105 4.105 4.326 -0.221 RESID 299 (V): H 9.228 9.228 8.243 0.985 RESID 300 (D): HA 3.312 3.312 4.901 -1.589 RESID 300 (D): H 7.999 7.999 8.272 -0.273 RESID 301 (H): HA 4.136 4.136 4.401 -0.265 RESID 301 (H): H 8.519 8.519 7.949 0.570 RESID 302 (N): HA 4.180 4.180 4.710 -0.530 RESID 302 (N): H 8.259 8.259 8.257 0.002 RESID 303 (N): HA 4.411 4.411 4.737 -0.326 RESID 303 (N): H 6.616 6.616 9.027 -2.411 RESID 304 (R): HA 1.995 1.995 4.113 -2.118 RESID 304 (R): H 7.958 7.958 7.903 0.055 RESID 305 (T): HA 4.531 4.531 4.691 -0.160 RESID 305 (T): H 6.815 6.815 8.072 -1.257 RESID 306 (T): HA 5.280 5.280 4.906 0.374 RESID 306 (T): H 7.982 7.982 8.367 -0.385 RESID 307 (Q): HA 4.654 4.654 4.550 0.104 RESID 307 (Q): H 8.973 8.973 8.052 0.921 RESID 308 (F): HA 4.887 4.887 4.825 0.062 RESID 308 (F): H 9.263 9.263 8.949 0.314 RESID 309 (T): HA 4.123 4.123 4.504 -0.381 RESID 309 (T): H 7.231 7.231 7.809 -0.578 RESID 310 (D): HA 2.514 2.514 5.390 -2.876 RESID 310 (D): H 8.346 8.346 8.867 -0.521 RESID 311 (P): HA 3.696 3.696 4.513 -0.817 RESID 312 (R): HA 3.675 3.675 4.393 -0.718 RESID 312 (R): H 8.394 8.394 8.481 -0.087 N HA C CA CB H RESID 281 (P): ----- -0.558 ----- ----- ----- ----- RESID 282 (L): ----- -0.071 ----- ----- ----- -0.476 RESID 283 (P): ----- -0.113 ----- ----- ----- ----- RESID 284 (P): ----- -0.085 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.200 RESID 286 (W): ----- 1.157 ----- ----- ----- -0.370 RESID 287 (E): ----- 0.024 ----- ----- ----- 1.301 RESID 288 (V): ----- 0.888 ----- ----- ----- -0.142 RESID 289 (R): ----- -0.194 ----- ----- ----- 0.715 RESID 290 (S): ----- 0.500 ----- ----- ----- -0.462 RESID 291 (T): ----- -0.219 ----- ----- ----- 0.962 RESID 292 (V): ----- -0.126 ----- ----- ----- 0.319 RESID 293 (S): ----- -0.073 ----- ----- ----- 0.541 RESID 294 (G): ----- ----- ----- ----- ----- -0.204 RESID 295 (R): ----- -0.583 ----- ----- ----- -0.123 RESID 296 (I): ----- 0.081 ----- ----- ----- -0.279 RESID 297 (Y): ----- -0.501 ----- ----- ----- 0.738 RESID 298 (F): ----- 0.600 ----- ----- ----- 0.454 RESID 299 (V): ----- -0.221 ----- ----- ----- 0.985 RESID 300 (D): ----- -1.589 ----- ----- ----- -0.273 RESID 301 (H): ----- -0.265 ----- ----- ----- 0.570 RESID 302 (N): ----- -0.530 ----- ----- ----- 0.002 RESID 303 (N): ----- -0.326 ----- ----- ----- -2.411 RESID 304 (R): ----- -2.118 ----- ----- ----- 0.055 RESID 305 (T): ----- -0.160 ----- ----- ----- -1.257 RESID 306 (T): ----- 0.374 ----- ----- ----- -0.385 RESID 307 (Q): ----- 0.104 ----- ----- ----- 0.921 RESID 308 (F): ----- 0.062 ----- ----- ----- 0.314 RESID 309 (T): ----- -0.381 ----- ----- ----- -0.578 RESID 310 (D): ----- -2.876 ----- ----- ----- -0.521 RESID 311 (P): ----- -0.817 ----- ----- ----- ----- RESID 312 (R): ----- -0.718 ----- ----- ----- -0.087 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.808 ppm Count: 33 Average Difference: 0.295 +/- 0.764 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: 0.732 ppm Count: 29 Average Difference: -0.021 +/- 0.744 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.333 -0.211 RESID 281 (P): HA 3.960 3.960 4.595 -0.635 RESID 282 (L): HA 4.301 4.301 4.462 -0.161 RESID 282 (L): H 7.607 7.607 8.042 -0.435 RESID 283 (P): HA 4.499 4.499 4.500 -0.001 RESID 284 (P): HA 4.249 4.249 4.315 -0.066 RESID 285 (G): H 8.834 8.834 8.686 0.148 RESID 286 (W): HA 5.823 5.823 4.618 1.205 RESID 286 (W): H 7.512 7.512 7.788 -0.276 RESID 287 (E): HA 4.565 4.565 4.433 0.132 RESID 287 (E): H 9.279 9.279 8.080 1.199 RESID 288 (V): HA 4.342 4.342 3.441 0.901 RESID 288 (V): H 8.343 8.343 8.580 -0.237 RESID 289 (R): HA 4.246 4.246 4.483 -0.237 RESID 289 (R): H 8.146 8.146 7.527 0.619 RESID 290 (S): HA 5.389 5.389 4.557 0.832 RESID 290 (S): H 7.932 7.932 8.389 -0.457 RESID 291 (T): HA 4.539 4.539 4.735 -0.196 RESID 291 (T): H 9.241 9.241 8.168 1.073 RESID 292 (V): HA 3.754 3.754 3.839 -0.085 RESID 292 (V): H 8.922 8.922 8.850 0.072 RESID 293 (S): HA 4.232 4.232 4.302 -0.070 RESID 293 (S): H 8.371 8.371 7.997 0.374 RESID 294 (G): H 7.875 7.875 8.177 -0.302 RESID 295 (R): HA 4.220 4.220 4.769 -0.549 RESID 295 (R): H 7.416 7.416 7.622 -0.206 RESID 296 (I): HA 4.406 4.406 4.405 0.001 RESID 296 (I): H 8.385 8.385 8.771 -0.386 RESID 297 (Y): HA 4.679 4.679 5.281 -0.602 RESID 297 (Y): H 8.638 8.638 7.980 0.658 RESID 298 (F): HA 4.965 4.965 4.495 0.470 RESID 298 (F): H 8.897 8.897 8.871 0.026 RESID 299 (V): HA 4.105 4.105 4.443 -0.338 RESID 299 (V): H 9.228 9.228 8.351 0.877 RESID 300 (D): HA 3.312 3.312 4.801 -1.489 RESID 300 (D): H 7.999 7.999 8.180 -0.181 RESID 301 (H): HA 4.136 4.136 4.497 -0.361 RESID 301 (H): H 8.519 8.519 7.993 0.526 RESID 302 (N): HA 4.180 4.180 4.743 -0.563 RESID 302 (N): H 8.259 8.259 8.199 0.060 RESID 303 (N): HA 4.411 4.411 4.706 -0.295 RESID 303 (N): H 6.616 6.616 8.783 -2.167 RESID 304 (R): HA 1.995 1.995 4.121 -2.126 RESID 304 (R): H 7.958 7.958 8.036 -0.078 RESID 305 (T): HA 4.531 4.531 4.543 -0.012 RESID 305 (T): H 6.815 6.815 7.857 -1.042 RESID 306 (T): HA 5.280 5.280 5.216 0.064 RESID 306 (T): H 7.982 7.982 8.324 -0.342 RESID 307 (Q): HA 4.654 4.654 4.648 0.006 RESID 307 (Q): H 8.973 8.973 8.122 0.851 RESID 308 (F): HA 4.887 4.887 4.936 -0.049 RESID 308 (F): H 9.263 9.263 8.936 0.327 RESID 309 (T): HA 4.123 4.123 4.428 -0.305 RESID 309 (T): H 7.231 7.231 7.982 -0.751 RESID 310 (D): HA 2.514 2.514 5.245 -2.731 RESID 310 (D): H 8.346 8.346 8.841 -0.495 RESID 311 (P): HA 3.696 3.696 4.605 -0.909 RESID 312 (R): HA 3.675 3.675 4.501 -0.826 RESID 312 (R): H 8.394 8.394 8.912 -0.518 N HA C CA CB H RESID 281 (P): ----- -0.635 ----- ----- ----- ----- RESID 282 (L): ----- -0.161 ----- ----- ----- -0.435 RESID 283 (P): ----- -0.001 ----- ----- ----- ----- RESID 284 (P): ----- -0.066 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.148 RESID 286 (W): ----- 1.205 ----- ----- ----- -0.276 RESID 287 (E): ----- 0.132 ----- ----- ----- 1.199 RESID 288 (V): ----- 0.901 ----- ----- ----- -0.237 RESID 289 (R): ----- -0.237 ----- ----- ----- 0.619 RESID 290 (S): ----- 0.832 ----- ----- ----- -0.457 RESID 291 (T): ----- -0.196 ----- ----- ----- 1.073 RESID 292 (V): ----- -0.085 ----- ----- ----- 0.072 RESID 293 (S): ----- -0.070 ----- ----- ----- 0.374 RESID 294 (G): ----- ----- ----- ----- ----- -0.302 RESID 295 (R): ----- -0.549 ----- ----- ----- -0.206 RESID 296 (I): ----- 0.001 ----- ----- ----- -0.386 RESID 297 (Y): ----- -0.602 ----- ----- ----- 0.658 RESID 298 (F): ----- 0.470 ----- ----- ----- 0.026 RESID 299 (V): ----- -0.338 ----- ----- ----- 0.877 RESID 300 (D): ----- -1.489 ----- ----- ----- -0.181 RESID 301 (H): ----- -0.361 ----- ----- ----- 0.526 RESID 302 (N): ----- -0.563 ----- ----- ----- 0.060 RESID 303 (N): ----- -0.295 ----- ----- ----- -2.167 RESID 304 (R): ----- -2.126 ----- ----- ----- -0.078 RESID 305 (T): ----- -0.012 ----- ----- ----- -1.042 RESID 306 (T): ----- 0.064 ----- ----- ----- -0.342 RESID 307 (Q): ----- 0.006 ----- ----- ----- 0.851 RESID 308 (F): ----- -0.049 ----- ----- ----- 0.327 RESID 309 (T): ----- -0.305 ----- ----- ----- -0.751 RESID 310 (D): ----- -2.731 ----- ----- ----- -0.495 RESID 311 (P): ----- -0.909 ----- ----- ----- ----- RESID 312 (R): ----- -0.826 ----- ----- ----- -0.518 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.796 ppm Count: 33 Average Difference: 0.283 +/- 0.756 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: 0.678 ppm Count: 29 Average Difference: 0.044 +/- 0.688 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.447 -0.325 RESID 281 (P): HA 3.960 3.960 4.610 -0.650 RESID 282 (L): HA 4.301 4.301 4.317 -0.017 RESID 282 (L): H 7.607 7.607 8.073 -0.466 RESID 283 (P): HA 4.499 4.499 4.579 -0.080 RESID 284 (P): HA 4.249 4.249 4.301 -0.052 RESID 285 (G): H 8.834 8.834 8.666 0.168 RESID 286 (W): HA 5.823 5.823 4.650 1.173 RESID 286 (W): H 7.512 7.512 7.779 -0.267 RESID 287 (E): HA 4.565 4.565 4.501 0.064 RESID 287 (E): H 9.279 9.279 8.027 1.252 RESID 288 (V): HA 4.342 4.342 3.780 0.562 RESID 288 (V): H 8.343 8.343 8.532 -0.189 RESID 289 (R): HA 4.246 4.246 4.436 -0.190 RESID 289 (R): H 8.146 8.146 7.534 0.612 RESID 290 (S): HA 5.389 5.389 5.287 0.102 RESID 290 (S): H 7.932 7.932 8.106 -0.174 RESID 291 (T): HA 4.539 4.539 4.638 -0.099 RESID 291 (T): H 9.241 9.241 8.398 0.843 RESID 292 (V): HA 3.754 3.754 3.795 -0.041 RESID 292 (V): H 8.922 8.922 8.615 0.307 RESID 293 (S): HA 4.232 4.232 4.292 -0.060 RESID 293 (S): H 8.371 8.371 7.892 0.479 RESID 294 (G): H 7.875 7.875 8.167 -0.292 RESID 295 (R): HA 4.220 4.220 4.776 -0.556 RESID 295 (R): H 7.416 7.416 7.641 -0.225 RESID 296 (I): HA 4.406 4.406 4.378 0.028 RESID 296 (I): H 8.385 8.385 8.732 -0.347 RESID 297 (Y): HA 4.679 4.679 5.090 -0.411 RESID 297 (Y): H 8.638 8.638 7.857 0.781 RESID 298 (F): HA 4.965 4.965 4.498 0.467 RESID 298 (F): H 8.897 8.897 8.795 0.102 RESID 299 (V): HA 4.105 4.105 4.809 -0.704 RESID 299 (V): H 9.228 9.228 8.140 1.088 RESID 300 (D): HA 3.312 3.312 4.808 -1.496 RESID 300 (D): H 7.999 7.999 7.854 0.145 RESID 301 (H): HA 4.136 4.136 4.464 -0.328 RESID 301 (H): H 8.519 8.519 8.263 0.256 RESID 302 (N): HA 4.180 4.180 4.698 -0.518 RESID 302 (N): H 8.259 8.259 8.467 -0.208 RESID 303 (N): HA 4.411 4.411 4.668 -0.257 RESID 303 (N): H 6.616 6.616 8.745 -2.129 RESID 304 (R): HA 1.995 1.995 4.173 -2.178 RESID 304 (R): H 7.958 7.958 7.931 0.027 RESID 305 (T): HA 4.531 4.531 4.688 -0.157 RESID 305 (T): H 6.815 6.815 7.865 -1.050 RESID 306 (T): HA 5.280 5.280 5.483 -0.203 RESID 306 (T): H 7.982 7.982 8.112 -0.130 RESID 307 (Q): HA 4.654 4.654 4.645 0.009 RESID 307 (Q): H 8.973 8.973 8.077 0.896 RESID 308 (F): HA 4.887 4.887 4.692 0.195 RESID 308 (F): H 9.263 9.263 8.938 0.325 RESID 309 (T): HA 4.123 4.123 4.393 -0.270 RESID 309 (T): H 7.231 7.231 7.829 -0.598 RESID 310 (D): HA 2.514 2.514 5.429 -2.915 RESID 310 (D): H 8.346 8.346 8.651 -0.305 RESID 311 (P): HA 3.696 3.696 4.416 -0.720 RESID 312 (R): HA 3.675 3.675 4.582 -0.907 RESID 312 (R): H 8.394 8.394 9.048 -0.654 N HA C CA CB H RESID 281 (P): ----- -0.650 ----- ----- ----- ----- RESID 282 (L): ----- -0.017 ----- ----- ----- -0.466 RESID 283 (P): ----- -0.080 ----- ----- ----- ----- RESID 284 (P): ----- -0.052 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.168 RESID 286 (W): ----- 1.173 ----- ----- ----- -0.267 RESID 287 (E): ----- 0.064 ----- ----- ----- 1.252 RESID 288 (V): ----- 0.562 ----- ----- ----- -0.189 RESID 289 (R): ----- -0.190 ----- ----- ----- 0.612 RESID 290 (S): ----- 0.102 ----- ----- ----- -0.174 RESID 291 (T): ----- -0.099 ----- ----- ----- 0.843 RESID 292 (V): ----- -0.041 ----- ----- ----- 0.307 RESID 293 (S): ----- -0.060 ----- ----- ----- 0.479 RESID 294 (G): ----- ----- ----- ----- ----- -0.292 RESID 295 (R): ----- -0.556 ----- ----- ----- -0.225 RESID 296 (I): ----- 0.028 ----- ----- ----- -0.347 RESID 297 (Y): ----- -0.411 ----- ----- ----- 0.781 RESID 298 (F): ----- 0.467 ----- ----- ----- 0.102 RESID 299 (V): ----- -0.704 ----- ----- ----- 1.088 RESID 300 (D): ----- -1.496 ----- ----- ----- 0.145 RESID 301 (H): ----- -0.328 ----- ----- ----- 0.256 RESID 302 (N): ----- -0.518 ----- ----- ----- -0.208 RESID 303 (N): ----- -0.257 ----- ----- ----- -2.129 RESID 304 (R): ----- -2.178 ----- ----- ----- 0.027 RESID 305 (T): ----- -0.157 ----- ----- ----- -1.050 RESID 306 (T): ----- -0.203 ----- ----- ----- -0.130 RESID 307 (Q): ----- 0.009 ----- ----- ----- 0.896 RESID 308 (F): ----- 0.195 ----- ----- ----- 0.325 RESID 309 (T): ----- -0.270 ----- ----- ----- -0.598 RESID 310 (D): ----- -2.915 ----- ----- ----- -0.305 RESID 311 (P): ----- -0.720 ----- ----- ----- ----- RESID 312 (R): ----- -0.907 ----- ----- ----- -0.654 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.799 ppm Count: 33 Average Difference: 0.333 +/- 0.737 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: 0.672 ppm Count: 29 Average Difference: 0.003 +/- 0.684 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.290 -0.168 RESID 281 (P): HA 3.960 3.960 4.558 -0.598 RESID 282 (L): HA 4.301 4.301 4.294 0.007 RESID 282 (L): H 7.607 7.607 8.065 -0.458 RESID 283 (P): HA 4.499 4.499 4.536 -0.037 RESID 284 (P): HA 4.249 4.249 4.356 -0.107 RESID 285 (G): H 8.834 8.834 8.623 0.211 RESID 286 (W): HA 5.823 5.823 4.621 1.202 RESID 286 (W): H 7.512 7.512 7.790 -0.278 RESID 287 (E): HA 4.565 4.565 4.509 0.056 RESID 287 (E): H 9.279 9.279 7.977 1.302 RESID 288 (V): HA 4.342 4.342 3.922 0.420 RESID 288 (V): H 8.343 8.343 8.522 -0.179 RESID 289 (R): HA 4.246 4.246 4.527 -0.281 RESID 289 (R): H 8.146 8.146 7.610 0.536 RESID 290 (S): HA 5.389 5.389 4.793 0.596 RESID 290 (S): H 7.932 7.932 8.374 -0.442 RESID 291 (T): HA 4.539 4.539 4.809 -0.270 RESID 291 (T): H 9.241 9.241 8.439 0.802 RESID 292 (V): HA 3.754 3.754 3.821 -0.067 RESID 292 (V): H 8.922 8.922 8.620 0.302 RESID 293 (S): HA 4.232 4.232 4.287 -0.055 RESID 293 (S): H 8.371 8.371 7.848 0.523 RESID 294 (G): H 7.875 7.875 8.017 -0.142 RESID 295 (R): HA 4.220 4.220 4.737 -0.517 RESID 295 (R): H 7.416 7.416 7.589 -0.173 RESID 296 (I): HA 4.406 4.406 4.315 0.091 RESID 296 (I): H 8.385 8.385 8.761 -0.376 RESID 297 (Y): HA 4.679 4.679 5.100 -0.421 RESID 297 (Y): H 8.638 8.638 7.845 0.793 RESID 298 (F): HA 4.965 4.965 4.446 0.519 RESID 298 (F): H 8.897 8.897 8.855 0.042 RESID 299 (V): HA 4.105 4.105 4.597 -0.492 RESID 299 (V): H 9.228 9.228 8.241 0.987 RESID 300 (D): HA 3.312 3.312 5.004 -1.692 RESID 300 (D): H 7.999 7.999 7.924 0.075 RESID 301 (H): HA 4.136 4.136 4.359 -0.223 RESID 301 (H): H 8.519 8.519 7.996 0.523 RESID 302 (N): HA 4.180 4.180 4.660 -0.480 RESID 302 (N): H 8.259 8.259 8.283 -0.024 RESID 303 (N): HA 4.411 4.411 4.633 -0.222 RESID 303 (N): H 6.616 6.616 8.640 -2.024 RESID 304 (R): HA 1.995 1.995 4.135 -2.140 RESID 304 (R): H 7.958 7.958 7.878 0.080 RESID 305 (T): HA 4.531 4.531 4.520 0.011 RESID 305 (T): H 6.815 6.815 7.921 -1.106 RESID 306 (T): HA 5.280 5.280 5.146 0.134 RESID 306 (T): H 7.982 7.982 8.198 -0.216 RESID 307 (Q): HA 4.654 4.654 4.663 -0.009 RESID 307 (Q): H 8.973 8.973 8.008 0.965 RESID 308 (F): HA 4.887 4.887 4.811 0.076 RESID 308 (F): H 9.263 9.263 9.030 0.233 RESID 309 (T): HA 4.123 4.123 4.463 -0.340 RESID 309 (T): H 7.231 7.231 7.855 -0.624 RESID 310 (D): HA 2.514 2.514 5.288 -2.774 RESID 310 (D): H 8.346 8.346 8.880 -0.534 RESID 311 (P): HA 3.696 3.696 4.657 -0.961 RESID 312 (R): HA 3.675 3.675 4.191 -0.516 RESID 312 (R): H 8.394 8.394 8.558 -0.164 N HA C CA CB H RESID 281 (P): ----- -0.598 ----- ----- ----- ----- RESID 282 (L): ----- 0.007 ----- ----- ----- -0.458 RESID 283 (P): ----- -0.037 ----- ----- ----- ----- RESID 284 (P): ----- -0.107 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.211 RESID 286 (W): ----- 1.202 ----- ----- ----- -0.278 RESID 287 (E): ----- 0.056 ----- ----- ----- 1.302 RESID 288 (V): ----- 0.420 ----- ----- ----- -0.179 RESID 289 (R): ----- -0.281 ----- ----- ----- 0.536 RESID 290 (S): ----- 0.596 ----- ----- ----- -0.442 RESID 291 (T): ----- -0.270 ----- ----- ----- 0.802 RESID 292 (V): ----- -0.067 ----- ----- ----- 0.302 RESID 293 (S): ----- -0.055 ----- ----- ----- 0.523 RESID 294 (G): ----- ----- ----- ----- ----- -0.142 RESID 295 (R): ----- -0.517 ----- ----- ----- -0.173 RESID 296 (I): ----- 0.091 ----- ----- ----- -0.376 RESID 297 (Y): ----- -0.421 ----- ----- ----- 0.793 RESID 298 (F): ----- 0.519 ----- ----- ----- 0.042 RESID 299 (V): ----- -0.492 ----- ----- ----- 0.987 RESID 300 (D): ----- -1.692 ----- ----- ----- 0.075 RESID 301 (H): ----- -0.223 ----- ----- ----- 0.523 RESID 302 (N): ----- -0.480 ----- ----- ----- -0.024 RESID 303 (N): ----- -0.222 ----- ----- ----- -2.024 RESID 304 (R): ----- -2.140 ----- ----- ----- 0.080 RESID 305 (T): ----- 0.011 ----- ----- ----- -1.106 RESID 306 (T): ----- 0.134 ----- ----- ----- -0.216 RESID 307 (Q): ----- -0.009 ----- ----- ----- 0.965 RESID 308 (F): ----- 0.076 ----- ----- ----- 0.233 RESID 309 (T): ----- -0.340 ----- ----- ----- -0.624 RESID 310 (D): ----- -2.774 ----- ----- ----- -0.534 RESID 311 (P): ----- -0.961 ----- ----- ----- ----- RESID 312 (R): ----- -0.516 ----- ----- ----- -0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.792 ppm Count: 33 Average Difference: 0.305 +/- 0.742 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: 0.662 ppm Count: 29 Average Difference: -0.016 +/- 0.674 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.804 -0.682 RESID 281 (P): HA 3.960 3.960 4.642 -0.682 RESID 282 (L): HA 4.301 4.301 4.551 -0.250 RESID 282 (L): H 7.607 7.607 8.041 -0.434 RESID 283 (P): HA 4.499 4.499 4.625 -0.126 RESID 284 (P): HA 4.249 4.249 4.296 -0.047 RESID 285 (G): H 8.834 8.834 8.563 0.271 RESID 286 (W): HA 5.823 5.823 4.626 1.197 RESID 286 (W): H 7.512 7.512 8.235 -0.723 RESID 287 (E): HA 4.565 4.565 4.465 0.100 RESID 287 (E): H 9.279 9.279 7.998 1.281 RESID 288 (V): HA 4.342 4.342 3.587 0.755 RESID 288 (V): H 8.343 8.343 8.634 -0.291 RESID 289 (R): HA 4.246 4.246 4.473 -0.227 RESID 289 (R): H 8.146 8.146 7.531 0.615 RESID 290 (S): HA 5.389 5.389 4.596 0.793 RESID 290 (S): H 7.932 7.932 8.340 -0.408 RESID 291 (T): HA 4.539 4.539 4.757 -0.218 RESID 291 (T): H 9.241 9.241 8.183 1.058 RESID 292 (V): HA 3.754 3.754 3.801 -0.047 RESID 292 (V): H 8.922 8.922 8.711 0.211 RESID 293 (S): HA 4.232 4.232 4.290 -0.058 RESID 293 (S): H 8.371 8.371 8.034 0.337 RESID 294 (G): H 7.875 7.875 7.897 -0.022 RESID 295 (R): HA 4.220 4.220 4.665 -0.445 RESID 295 (R): H 7.416 7.416 7.700 -0.284 RESID 296 (I): HA 4.406 4.406 4.307 0.099 RESID 296 (I): H 8.385 8.385 8.549 -0.164 RESID 297 (Y): HA 4.679 4.679 5.103 -0.424 RESID 297 (Y): H 8.638 8.638 7.899 0.739 RESID 298 (F): HA 4.965 4.965 4.457 0.508 RESID 298 (F): H 8.897 8.897 9.001 -0.104 RESID 299 (V): HA 4.105 4.105 4.521 -0.416 RESID 299 (V): H 9.228 9.228 8.251 0.977 RESID 300 (D): HA 3.312 3.312 4.887 -1.575 RESID 300 (D): H 7.999 7.999 8.218 -0.219 RESID 301 (H): HA 4.136 4.136 4.365 -0.229 RESID 301 (H): H 8.519 8.519 7.971 0.548 RESID 302 (N): HA 4.180 4.180 4.666 -0.486 RESID 302 (N): H 8.259 8.259 8.202 0.057 RESID 303 (N): HA 4.411 4.411 4.652 -0.241 RESID 303 (N): H 6.616 6.616 8.921 -2.305 RESID 304 (R): HA 1.995 1.995 4.140 -2.145 RESID 304 (R): H 7.958 7.958 7.954 0.005 RESID 305 (T): HA 4.531 4.531 4.539 -0.008 RESID 305 (T): H 6.815 6.815 8.526 -1.711 RESID 306 (T): HA 5.280 5.280 5.077 0.203 RESID 306 (T): H 7.982 7.982 8.271 -0.289 RESID 307 (Q): HA 4.654 4.654 4.662 -0.008 RESID 307 (Q): H 8.973 8.973 7.876 1.097 RESID 308 (F): HA 4.887 4.887 4.883 0.004 RESID 308 (F): H 9.263 9.263 8.878 0.385 RESID 309 (T): HA 4.123 4.123 4.404 -0.281 RESID 309 (T): H 7.231 7.231 7.925 -0.694 RESID 310 (D): HA 2.514 2.514 5.352 -2.838 RESID 310 (D): H 8.346 8.346 8.600 -0.254 RESID 311 (P): HA 3.696 3.696 4.431 -0.735 RESID 312 (R): HA 3.675 3.675 4.386 -0.711 RESID 312 (R): H 8.394 8.394 8.865 -0.471 N HA C CA CB H RESID 281 (P): ----- -0.682 ----- ----- ----- ----- RESID 282 (L): ----- -0.250 ----- ----- ----- -0.434 RESID 283 (P): ----- -0.126 ----- ----- ----- ----- RESID 284 (P): ----- -0.047 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.271 RESID 286 (W): ----- 1.197 ----- ----- ----- -0.723 RESID 287 (E): ----- 0.100 ----- ----- ----- 1.281 RESID 288 (V): ----- 0.755 ----- ----- ----- -0.291 RESID 289 (R): ----- -0.227 ----- ----- ----- 0.615 RESID 290 (S): ----- 0.793 ----- ----- ----- -0.408 RESID 291 (T): ----- -0.218 ----- ----- ----- 1.058 RESID 292 (V): ----- -0.047 ----- ----- ----- 0.211 RESID 293 (S): ----- -0.058 ----- ----- ----- 0.337 RESID 294 (G): ----- ----- ----- ----- ----- -0.022 RESID 295 (R): ----- -0.445 ----- ----- ----- -0.284 RESID 296 (I): ----- 0.099 ----- ----- ----- -0.164 RESID 297 (Y): ----- -0.424 ----- ----- ----- 0.739 RESID 298 (F): ----- 0.508 ----- ----- ----- -0.104 RESID 299 (V): ----- -0.416 ----- ----- ----- 0.977 RESID 300 (D): ----- -1.575 ----- ----- ----- -0.219 RESID 301 (H): ----- -0.229 ----- ----- ----- 0.548 RESID 302 (N): ----- -0.486 ----- ----- ----- 0.057 RESID 303 (N): ----- -0.241 ----- ----- ----- -2.305 RESID 304 (R): ----- -2.145 ----- ----- ----- 0.005 RESID 305 (T): ----- -0.008 ----- ----- ----- -1.711 RESID 306 (T): ----- 0.203 ----- ----- ----- -0.289 RESID 307 (Q): ----- -0.008 ----- ----- ----- 1.097 RESID 308 (F): ----- 0.004 ----- ----- ----- 0.385 RESID 309 (T): ----- -0.281 ----- ----- ----- -0.694 RESID 310 (D): ----- -2.838 ----- ----- ----- -0.254 RESID 311 (P): ----- -0.735 ----- ----- ----- ----- RESID 312 (R): ----- -0.711 ----- ----- ----- -0.471 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.796 ppm Count: 33 Average Difference: 0.277 +/- 0.758 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: 0.770 ppm Count: 29 Average Difference: 0.051 +/- 0.782 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.476 -0.354 RESID 281 (P): HA 3.960 3.960 4.646 -0.686 RESID 282 (L): HA 4.301 4.301 4.542 -0.241 RESID 282 (L): H 7.607 7.607 8.075 -0.468 RESID 283 (P): HA 4.499 4.499 4.730 -0.231 RESID 284 (P): HA 4.249 4.249 4.278 -0.029 RESID 285 (G): H 8.834 8.834 8.609 0.225 RESID 286 (W): HA 5.823 5.823 4.636 1.187 RESID 286 (W): H 7.512 7.512 7.973 -0.461 RESID 287 (E): HA 4.565 4.565 4.436 0.129 RESID 287 (E): H 9.279 9.279 8.042 1.237 RESID 288 (V): HA 4.342 4.342 3.483 0.859 RESID 288 (V): H 8.343 8.343 8.594 -0.251 RESID 289 (R): HA 4.246 4.246 4.433 -0.187 RESID 289 (R): H 8.146 8.146 7.546 0.600 RESID 290 (S): HA 5.389 5.389 4.806 0.583 RESID 290 (S): H 7.932 7.932 8.113 -0.181 RESID 291 (T): HA 4.539 4.539 4.750 -0.211 RESID 291 (T): H 9.241 9.241 8.461 0.779 RESID 292 (V): HA 3.754 3.754 3.840 -0.086 RESID 292 (V): H 8.922 8.922 8.654 0.268 RESID 293 (S): HA 4.232 4.232 4.302 -0.070 RESID 293 (S): H 8.371 8.371 8.137 0.234 RESID 294 (G): H 7.875 7.875 8.031 -0.156 RESID 295 (R): HA 4.220 4.220 4.738 -0.518 RESID 295 (R): H 7.416 7.416 7.631 -0.215 RESID 296 (I): HA 4.406 4.406 4.395 0.011 RESID 296 (I): H 8.385 8.385 8.677 -0.292 RESID 297 (Y): HA 4.679 4.679 5.319 -0.640 RESID 297 (Y): H 8.638 8.638 7.888 0.750 RESID 298 (F): HA 4.965 4.965 4.494 0.471 RESID 298 (F): H 8.897 8.897 8.801 0.096 RESID 299 (V): HA 4.105 4.105 4.604 -0.499 RESID 299 (V): H 9.228 9.228 8.401 0.827 RESID 300 (D): HA 3.312 3.312 4.873 -1.561 RESID 300 (D): H 7.999 7.999 8.022 -0.023 RESID 301 (H): HA 4.136 4.136 4.526 -0.390 RESID 301 (H): H 8.519 8.519 8.062 0.457 RESID 302 (N): HA 4.180 4.180 4.633 -0.453 RESID 302 (N): H 8.259 8.259 8.559 -0.300 RESID 303 (N): HA 4.411 4.411 4.659 -0.248 RESID 303 (N): H 6.616 6.616 8.659 -2.043 RESID 304 (R): HA 1.995 1.995 4.215 -2.220 RESID 304 (R): H 7.958 7.958 7.948 0.010 RESID 305 (T): HA 4.531 4.531 4.523 0.008 RESID 305 (T): H 6.815 6.815 7.966 -1.151 RESID 306 (T): HA 5.280 5.280 5.218 0.062 RESID 306 (T): H 7.982 7.982 8.208 -0.226 RESID 307 (Q): HA 4.654 4.654 4.663 -0.009 RESID 307 (Q): H 8.973 8.973 8.017 0.956 RESID 308 (F): HA 4.887 4.887 4.819 0.068 RESID 308 (F): H 9.263 9.263 8.938 0.325 RESID 309 (T): HA 4.123 4.123 4.462 -0.339 RESID 309 (T): H 7.231 7.231 7.780 -0.549 RESID 310 (D): HA 2.514 2.514 5.310 -2.796 RESID 310 (D): H 8.346 8.346 8.640 -0.294 RESID 311 (P): HA 3.696 3.696 4.497 -0.801 RESID 312 (R): HA 3.675 3.675 4.332 -0.657 RESID 312 (R): H 8.394 8.394 8.385 0.009 N HA C CA CB H RESID 281 (P): ----- -0.686 ----- ----- ----- ----- RESID 282 (L): ----- -0.241 ----- ----- ----- -0.468 RESID 283 (P): ----- -0.231 ----- ----- ----- ----- RESID 284 (P): ----- -0.029 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.225 RESID 286 (W): ----- 1.187 ----- ----- ----- -0.461 RESID 287 (E): ----- 0.129 ----- ----- ----- 1.237 RESID 288 (V): ----- 0.859 ----- ----- ----- -0.251 RESID 289 (R): ----- -0.187 ----- ----- ----- 0.600 RESID 290 (S): ----- 0.583 ----- ----- ----- -0.181 RESID 291 (T): ----- -0.211 ----- ----- ----- 0.779 RESID 292 (V): ----- -0.086 ----- ----- ----- 0.268 RESID 293 (S): ----- -0.070 ----- ----- ----- 0.234 RESID 294 (G): ----- ----- ----- ----- ----- -0.156 RESID 295 (R): ----- -0.518 ----- ----- ----- -0.215 RESID 296 (I): ----- 0.011 ----- ----- ----- -0.292 RESID 297 (Y): ----- -0.640 ----- ----- ----- 0.750 RESID 298 (F): ----- 0.471 ----- ----- ----- 0.096 RESID 299 (V): ----- -0.499 ----- ----- ----- 0.827 RESID 300 (D): ----- -1.561 ----- ----- ----- -0.023 RESID 301 (H): ----- -0.390 ----- ----- ----- 0.457 RESID 302 (N): ----- -0.453 ----- ----- ----- -0.300 RESID 303 (N): ----- -0.248 ----- ----- ----- -2.043 RESID 304 (R): ----- -2.220 ----- ----- ----- 0.010 RESID 305 (T): ----- 0.008 ----- ----- ----- -1.151 RESID 306 (T): ----- 0.062 ----- ----- ----- -0.226 RESID 307 (Q): ----- -0.009 ----- ----- ----- 0.956 RESID 308 (F): ----- 0.068 ----- ----- ----- 0.325 RESID 309 (T): ----- -0.339 ----- ----- ----- -0.549 RESID 310 (D): ----- -2.796 ----- ----- ----- -0.294 RESID 311 (P): ----- -0.801 ----- ----- ----- ----- RESID 312 (R): ----- -0.657 ----- ----- ----- 0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.802 ppm Count: 33 Average Difference: 0.299 +/- 0.756 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: 0.643 ppm Count: 29 Average Difference: 0.007 +/- 0.655 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 7.737 0.385 RESID 281 (P): HA 3.960 3.960 4.466 -0.506 RESID 282 (L): HA 4.301 4.301 4.492 -0.191 RESID 282 (L): H 7.607 7.607 8.097 -0.490 RESID 283 (P): HA 4.499 4.499 4.540 -0.041 RESID 284 (P): HA 4.249 4.249 4.379 -0.130 RESID 285 (G): H 8.834 8.834 8.593 0.241 RESID 286 (W): HA 5.823 5.823 4.663 1.160 RESID 286 (W): H 7.512 7.512 7.702 -0.190 RESID 287 (E): HA 4.565 4.565 4.505 0.060 RESID 287 (E): H 9.279 9.279 7.987 1.292 RESID 288 (V): HA 4.342 4.342 3.784 0.558 RESID 288 (V): H 8.343 8.343 8.485 -0.142 RESID 289 (R): HA 4.246 4.246 4.469 -0.223 RESID 289 (R): H 8.146 8.146 7.568 0.578 RESID 290 (S): HA 5.389 5.389 4.864 0.525 RESID 290 (S): H 7.932 7.932 8.278 -0.346 RESID 291 (T): HA 4.539 4.539 4.751 -0.212 RESID 291 (T): H 9.241 9.241 8.354 0.887 RESID 292 (V): HA 3.754 3.754 3.814 -0.060 RESID 292 (V): H 8.922 8.922 8.534 0.388 RESID 293 (S): HA 4.232 4.232 4.273 -0.041 RESID 293 (S): H 8.371 8.371 7.782 0.589 RESID 294 (G): H 7.875 7.875 8.066 -0.191 RESID 295 (R): HA 4.220 4.220 4.769 -0.549 RESID 295 (R): H 7.416 7.416 7.645 -0.229 RESID 296 (I): HA 4.406 4.406 4.313 0.093 RESID 296 (I): H 8.385 8.385 8.702 -0.317 RESID 297 (Y): HA 4.679 4.679 4.992 -0.313 RESID 297 (Y): H 8.638 8.638 7.763 0.875 RESID 298 (F): HA 4.965 4.965 4.402 0.563 RESID 298 (F): H 8.897 8.897 8.894 0.003 RESID 299 (V): HA 4.105 4.105 4.711 -0.606 RESID 299 (V): H 9.228 9.228 8.052 1.176 RESID 300 (D): HA 3.312 3.312 4.843 -1.531 RESID 300 (D): H 7.999 7.999 7.660 0.339 RESID 301 (H): HA 4.136 4.136 4.427 -0.291 RESID 301 (H): H 8.519 8.519 8.144 0.375 RESID 302 (N): HA 4.180 4.180 4.674 -0.494 RESID 302 (N): H 8.259 8.259 8.471 -0.212 RESID 303 (N): HA 4.411 4.411 4.794 -0.383 RESID 303 (N): H 6.616 6.616 8.795 -2.179 RESID 304 (R): HA 1.995 1.995 4.179 -2.184 RESID 304 (R): H 7.958 7.958 7.723 0.234 RESID 305 (T): HA 4.531 4.531 4.609 -0.078 RESID 305 (T): H 6.815 6.815 7.316 -0.501 RESID 306 (T): HA 5.280 5.280 5.306 -0.026 RESID 306 (T): H 7.982 7.982 8.298 -0.316 RESID 307 (Q): HA 4.654 4.654 4.677 -0.023 RESID 307 (Q): H 8.973 8.973 8.065 0.908 RESID 308 (F): HA 4.887 4.887 4.822 0.065 RESID 308 (F): H 9.263 9.263 8.868 0.395 RESID 309 (T): HA 4.123 4.123 4.357 -0.234 RESID 309 (T): H 7.231 7.231 7.748 -0.517 RESID 310 (D): HA 2.514 2.514 5.327 -2.813 RESID 310 (D): H 8.346 8.346 8.803 -0.457 RESID 311 (P): HA 3.696 3.696 4.413 -0.717 RESID 312 (R): HA 3.675 3.675 4.286 -0.611 RESID 312 (R): H 8.394 8.394 8.965 -0.571 N HA C CA CB H RESID 281 (P): ----- -0.506 ----- ----- ----- ----- RESID 282 (L): ----- -0.191 ----- ----- ----- -0.490 RESID 283 (P): ----- -0.041 ----- ----- ----- ----- RESID 284 (P): ----- -0.130 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.241 RESID 286 (W): ----- 1.160 ----- ----- ----- -0.190 RESID 287 (E): ----- 0.060 ----- ----- ----- 1.292 RESID 288 (V): ----- 0.558 ----- ----- ----- -0.142 RESID 289 (R): ----- -0.223 ----- ----- ----- 0.578 RESID 290 (S): ----- 0.525 ----- ----- ----- -0.346 RESID 291 (T): ----- -0.212 ----- ----- ----- 0.887 RESID 292 (V): ----- -0.060 ----- ----- ----- 0.388 RESID 293 (S): ----- -0.041 ----- ----- ----- 0.589 RESID 294 (G): ----- ----- ----- ----- ----- -0.191 RESID 295 (R): ----- -0.549 ----- ----- ----- -0.229 RESID 296 (I): ----- 0.093 ----- ----- ----- -0.317 RESID 297 (Y): ----- -0.313 ----- ----- ----- 0.875 RESID 298 (F): ----- 0.563 ----- ----- ----- 0.003 RESID 299 (V): ----- -0.606 ----- ----- ----- 1.176 RESID 300 (D): ----- -1.531 ----- ----- ----- 0.339 RESID 301 (H): ----- -0.291 ----- ----- ----- 0.375 RESID 302 (N): ----- -0.494 ----- ----- ----- -0.212 RESID 303 (N): ----- -0.383 ----- ----- ----- -2.179 RESID 304 (R): ----- -2.184 ----- ----- ----- 0.234 RESID 305 (T): ----- -0.078 ----- ----- ----- -0.501 RESID 306 (T): ----- -0.026 ----- ----- ----- -0.316 RESID 307 (Q): ----- -0.023 ----- ----- ----- 0.908 RESID 308 (F): ----- 0.065 ----- ----- ----- 0.395 RESID 309 (T): ----- -0.234 ----- ----- ----- -0.517 RESID 310 (D): ----- -2.813 ----- ----- ----- -0.457 RESID 311 (P): ----- -0.717 ----- ----- ----- ----- RESID 312 (R): ----- -0.611 ----- ----- ----- -0.571 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.793 ppm Count: 33 Average Difference: 0.322 +/- 0.735 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: 0.682 ppm Count: 29 Average Difference: -0.069 +/- 0.690 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.419 -0.297 RESID 281 (P): HA 3.960 3.960 4.659 -0.699 RESID 282 (L): HA 4.301 4.301 4.455 -0.154 RESID 282 (L): H 7.607 7.607 8.130 -0.523 RESID 283 (P): HA 4.499 4.499 4.447 0.052 RESID 284 (P): HA 4.249 4.249 4.343 -0.094 RESID 285 (G): H 8.834 8.834 8.513 0.321 RESID 286 (W): HA 5.823 5.823 4.645 1.178 RESID 286 (W): H 7.512 7.512 7.694 -0.182 RESID 287 (E): HA 4.565 4.565 4.542 0.023 RESID 287 (E): H 9.279 9.279 7.921 1.358 RESID 288 (V): HA 4.342 4.342 3.776 0.566 RESID 288 (V): H 8.343 8.343 8.501 -0.158 RESID 289 (R): HA 4.246 4.246 4.387 -0.141 RESID 289 (R): H 8.146 8.146 7.590 0.556 RESID 290 (S): HA 5.389 5.389 4.645 0.744 RESID 290 (S): H 7.932 7.932 8.017 -0.085 RESID 291 (T): HA 4.539 4.539 4.757 -0.218 RESID 291 (T): H 9.241 9.241 8.164 1.077 RESID 292 (V): HA 3.754 3.754 3.815 -0.061 RESID 292 (V): H 8.922 8.922 8.578 0.344 RESID 293 (S): HA 4.232 4.232 4.260 -0.028 RESID 293 (S): H 8.371 8.371 7.836 0.535 RESID 294 (G): H 7.875 7.875 8.021 -0.145 RESID 295 (R): HA 4.220 4.220 4.829 -0.609 RESID 295 (R): H 7.416 7.416 7.596 -0.180 RESID 296 (I): HA 4.406 4.406 4.312 0.094 RESID 296 (I): H 8.385 8.385 8.687 -0.302 RESID 297 (Y): HA 4.679 4.679 4.959 -0.280 RESID 297 (Y): H 8.638 8.638 7.777 0.861 RESID 298 (F): HA 4.965 4.965 4.399 0.566 RESID 298 (F): H 8.897 8.897 8.727 0.170 RESID 299 (V): HA 4.105 4.105 4.494 -0.389 RESID 299 (V): H 9.228 9.228 8.098 1.130 RESID 300 (D): HA 3.312 3.312 4.837 -1.525 RESID 300 (D): H 7.999 7.999 7.897 0.102 RESID 301 (H): HA 4.136 4.136 4.437 -0.301 RESID 301 (H): H 8.519 8.519 8.025 0.494 RESID 302 (N): HA 4.180 4.180 4.649 -0.469 RESID 302 (N): H 8.259 8.259 8.951 -0.692 RESID 303 (N): HA 4.411 4.411 4.684 -0.273 RESID 303 (N): H 6.616 6.616 8.036 -1.420 RESID 304 (R): HA 1.995 1.995 4.210 -2.215 RESID 304 (R): H 7.958 7.958 7.666 0.292 RESID 305 (T): HA 4.531 4.531 4.479 0.052 RESID 305 (T): H 6.815 6.815 7.921 -1.106 RESID 306 (T): HA 5.280 5.280 5.191 0.089 RESID 306 (T): H 7.982 7.982 8.410 -0.428 RESID 307 (Q): HA 4.654 4.654 4.539 0.115 RESID 307 (Q): H 8.973 8.973 8.417 0.556 RESID 308 (F): HA 4.887 4.887 4.751 0.136 RESID 308 (F): H 9.263 9.263 8.938 0.325 RESID 309 (T): HA 4.123 4.123 4.493 -0.370 RESID 309 (T): H 7.231 7.231 7.630 -0.399 RESID 310 (D): HA 2.514 2.514 5.426 -2.912 RESID 310 (D): H 8.346 8.346 8.605 -0.259 RESID 311 (P): HA 3.696 3.696 4.411 -0.715 RESID 312 (R): HA 3.675 3.675 4.321 -0.646 RESID 312 (R): H 8.394 8.394 8.942 -0.548 N HA C CA CB H RESID 281 (P): ----- -0.699 ----- ----- ----- ----- RESID 282 (L): ----- -0.154 ----- ----- ----- -0.523 RESID 283 (P): ----- 0.052 ----- ----- ----- ----- RESID 284 (P): ----- -0.094 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.321 RESID 286 (W): ----- 1.178 ----- ----- ----- -0.182 RESID 287 (E): ----- 0.023 ----- ----- ----- 1.358 RESID 288 (V): ----- 0.566 ----- ----- ----- -0.158 RESID 289 (R): ----- -0.141 ----- ----- ----- 0.556 RESID 290 (S): ----- 0.744 ----- ----- ----- -0.085 RESID 291 (T): ----- -0.218 ----- ----- ----- 1.077 RESID 292 (V): ----- -0.061 ----- ----- ----- 0.344 RESID 293 (S): ----- -0.028 ----- ----- ----- 0.535 RESID 294 (G): ----- ----- ----- ----- ----- -0.145 RESID 295 (R): ----- -0.609 ----- ----- ----- -0.180 RESID 296 (I): ----- 0.094 ----- ----- ----- -0.302 RESID 297 (Y): ----- -0.280 ----- ----- ----- 0.861 RESID 298 (F): ----- 0.566 ----- ----- ----- 0.170 RESID 299 (V): ----- -0.389 ----- ----- ----- 1.130 RESID 300 (D): ----- -1.525 ----- ----- ----- 0.102 RESID 301 (H): ----- -0.301 ----- ----- ----- 0.494 RESID 302 (N): ----- -0.469 ----- ----- ----- -0.692 RESID 303 (N): ----- -0.273 ----- ----- ----- -1.420 RESID 304 (R): ----- -2.215 ----- ----- ----- 0.292 RESID 305 (T): ----- 0.052 ----- ----- ----- -1.106 RESID 306 (T): ----- 0.089 ----- ----- ----- -0.428 RESID 307 (Q): ----- 0.115 ----- ----- ----- 0.556 RESID 308 (F): ----- 0.136 ----- ----- ----- 0.325 RESID 309 (T): ----- -0.370 ----- ----- ----- -0.399 RESID 310 (D): ----- -2.912 ----- ----- ----- -0.259 RESID 311 (P): ----- -0.715 ----- ----- ----- ----- RESID 312 (R): ----- -0.646 ----- ----- ----- -0.548 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.799 ppm Count: 33 Average Difference: 0.270 +/- 0.764 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: 0.633 ppm Count: 29 Average Difference: -0.048 +/- 0.642 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 280 (G): H 8.122 8.122 8.264 -0.142 RESID 281 (P): HA 3.960 3.960 4.618 -0.658 RESID 282 (L): HA 4.301 4.301 4.419 -0.118 RESID 282 (L): H 7.607 7.607 8.150 -0.543 RESID 283 (P): HA 4.499 4.499 4.516 -0.017 RESID 284 (P): HA 4.249 4.249 4.312 -0.063 RESID 285 (G): H 8.834 8.834 8.611 0.223 RESID 286 (W): HA 5.823 5.823 4.625 1.198 RESID 286 (W): H 7.512 7.512 7.951 -0.439 RESID 287 (E): HA 4.565 4.565 4.432 0.133 RESID 287 (E): H 9.279 9.279 8.033 1.246 RESID 288 (V): HA 4.342 4.342 3.481 0.861 RESID 288 (V): H 8.343 8.343 8.614 -0.271 RESID 289 (R): HA 4.246 4.246 4.440 -0.194 RESID 289 (R): H 8.146 8.146 7.552 0.594 RESID 290 (S): HA 5.389 5.389 4.786 0.603 RESID 290 (S): H 7.932 7.932 8.044 -0.112 RESID 291 (T): HA 4.539 4.539 4.666 -0.127 RESID 291 (T): H 9.241 9.241 8.382 0.859 RESID 292 (V): HA 3.754 3.754 3.867 -0.113 RESID 292 (V): H 8.922 8.922 8.615 0.307 RESID 293 (S): HA 4.232 4.232 4.315 -0.083 RESID 293 (S): H 8.371 8.371 8.002 0.369 RESID 294 (G): H 7.875 7.875 8.061 -0.186 RESID 295 (R): HA 4.220 4.220 4.755 -0.535 RESID 295 (R): H 7.416 7.416 7.661 -0.245 RESID 296 (I): HA 4.406 4.406 4.325 0.081 RESID 296 (I): H 8.385 8.385 8.757 -0.372 RESID 297 (Y): HA 4.679 4.679 5.048 -0.369 RESID 297 (Y): H 8.638 8.638 7.888 0.750 RESID 298 (F): HA 4.965 4.965 4.399 0.566 RESID 298 (F): H 8.897 8.897 8.580 0.317 RESID 299 (V): HA 4.105 4.105 4.389 -0.284 RESID 299 (V): H 9.228 9.228 8.293 0.935 RESID 300 (D): HA 3.312 3.312 4.886 -1.574 RESID 300 (D): H 7.999 7.999 8.092 -0.093 RESID 301 (H): HA 4.136 4.136 4.387 -0.251 RESID 301 (H): H 8.519 8.519 8.025 0.494 RESID 302 (N): HA 4.180 4.180 4.704 -0.524 RESID 302 (N): H 8.259 8.259 8.274 -0.015 RESID 303 (N): HA 4.411 4.411 4.679 -0.268 RESID 303 (N): H 6.616 6.616 9.044 -2.428 RESID 304 (R): HA 1.995 1.995 4.091 -2.096 RESID 304 (R): H 7.958 7.958 7.926 0.032 RESID 305 (T): HA 4.531 4.531 4.620 -0.089 RESID 305 (T): H 6.815 6.815 8.112 -1.297 RESID 306 (T): HA 5.280 5.280 4.995 0.285 RESID 306 (T): H 7.982 7.982 8.324 -0.342 RESID 307 (Q): HA 4.654 4.654 4.594 0.060 RESID 307 (Q): H 8.973 8.973 7.863 1.110 RESID 308 (F): HA 4.887 4.887 4.740 0.147 RESID 308 (F): H 9.263 9.263 8.944 0.319 RESID 309 (T): HA 4.123 4.123 4.497 -0.374 RESID 309 (T): H 7.231 7.231 7.670 -0.439 RESID 310 (D): HA 2.514 2.514 5.299 -2.785 RESID 310 (D): H 8.346 8.346 8.706 -0.360 RESID 311 (P): HA 3.696 3.696 4.481 -0.785 RESID 312 (R): HA 3.675 3.675 4.343 -0.668 RESID 312 (R): H 8.394 8.394 8.529 -0.135 N HA C CA CB H RESID 281 (P): ----- -0.658 ----- ----- ----- ----- RESID 282 (L): ----- -0.118 ----- ----- ----- -0.543 RESID 283 (P): ----- -0.017 ----- ----- ----- ----- RESID 284 (P): ----- -0.063 ----- ----- ----- ----- RESID 285 (G): ----- ----- ----- ----- ----- 0.223 RESID 286 (W): ----- 1.198 ----- ----- ----- -0.439 RESID 287 (E): ----- 0.133 ----- ----- ----- 1.246 RESID 288 (V): ----- 0.861 ----- ----- ----- -0.271 RESID 289 (R): ----- -0.194 ----- ----- ----- 0.594 RESID 290 (S): ----- 0.603 ----- ----- ----- -0.112 RESID 291 (T): ----- -0.127 ----- ----- ----- 0.859 RESID 292 (V): ----- -0.113 ----- ----- ----- 0.307 RESID 293 (S): ----- -0.083 ----- ----- ----- 0.369 RESID 294 (G): ----- ----- ----- ----- ----- -0.186 RESID 295 (R): ----- -0.535 ----- ----- ----- -0.245 RESID 296 (I): ----- 0.081 ----- ----- ----- -0.372 RESID 297 (Y): ----- -0.369 ----- ----- ----- 0.750 RESID 298 (F): ----- 0.566 ----- ----- ----- 0.317 RESID 299 (V): ----- -0.284 ----- ----- ----- 0.935 RESID 300 (D): ----- -1.574 ----- ----- ----- -0.093 RESID 301 (H): ----- -0.251 ----- ----- ----- 0.494 RESID 302 (N): ----- -0.524 ----- ----- ----- -0.015 RESID 303 (N): ----- -0.268 ----- ----- ----- -2.428 RESID 304 (R): ----- -2.096 ----- ----- ----- 0.032 RESID 305 (T): ----- -0.089 ----- ----- ----- -1.297 RESID 306 (T): ----- 0.285 ----- ----- ----- -0.342 RESID 307 (Q): ----- 0.060 ----- ----- ----- 1.110 RESID 308 (F): ----- 0.147 ----- ----- ----- 0.319 RESID 309 (T): ----- -0.374 ----- ----- ----- -0.439 RESID 310 (D): ----- -2.785 ----- ----- ----- -0.360 RESID 311 (P): ----- -0.785 ----- ----- ----- ----- RESID 312 (R): ----- -0.668 ----- ----- ----- -0.135 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.798 ppm Count: 33 Average Difference: 0.279 +/- 0.759 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: 0.717 ppm Count: 29 Average Difference: -0.005 +/- 0.730 ppm