For BMRB entry 18498: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.630 -0.370 RESID 232 (L): HA 3.954 3.954 4.669 -0.715 RESID 232 (L): H 8.585 8.585 8.455 0.130 RESID 233 (P): HA 4.280 4.280 4.429 -0.149 RESID 234 (D): HA 4.218 4.218 4.485 -0.267 RESID 234 (D): H 8.308 8.308 8.733 -0.425 RESID 235 (G): H 8.677 8.677 8.214 0.463 RESID 236 (W): HA 5.777 5.777 5.846 -0.069 RESID 236 (W): H 7.733 7.733 7.708 0.025 RESID 237 (E): HA 4.540 4.540 4.739 -0.199 RESID 237 (E): H 9.389 9.389 8.275 1.114 RESID 238 (Q): HA 4.354 4.354 3.730 0.624 RESID 238 (Q): H 8.815 8.815 8.480 0.335 RESID 239 (A): HA 4.223 4.223 4.568 -0.345 RESID 239 (A): H 8.531 8.531 8.596 -0.065 RESID 240 (M): HA 5.391 5.391 4.918 0.473 RESID 240 (M): H 7.854 7.854 8.456 -0.602 RESID 241 (T): HA 4.463 4.463 4.714 -0.251 RESID 241 (T): H 9.495 9.495 8.942 0.553 RESID 242 (Q): HA 3.975 3.975 4.154 -0.179 RESID 242 (Q): H 9.502 9.502 8.835 0.667 RESID 243 (D): HA 4.628 4.628 4.487 0.141 RESID 243 (D): H 7.529 7.529 8.172 -0.643 RESID 244 (G): H 7.824 7.824 7.968 -0.144 RESID 245 (E): HA 4.325 4.325 4.787 -0.462 RESID 245 (E): H 7.549 7.549 7.793 -0.244 RESID 246 (I): HA 4.465 4.465 5.283 -0.818 RESID 246 (I): H 8.593 8.593 8.609 -0.016 RESID 247 (Y): HA 4.682 4.682 5.199 -0.517 RESID 247 (Y): H 8.413 8.413 8.881 -0.468 RESID 248 (Y): HA 4.998 4.998 5.157 -0.159 RESID 248 (Y): H 8.826 8.826 8.769 0.057 RESID 249 (I): HA 4.144 4.144 4.375 -0.231 RESID 249 (I): H 9.279 9.279 8.595 0.684 RESID 250 (N): HA 3.802 3.802 5.026 -1.224 RESID 250 (N): H 8.348 8.348 8.578 -0.230 RESID 251 (H): HA 4.103 4.103 4.461 -0.358 RESID 251 (H): H 8.580 8.580 9.339 -0.759 RESID 252 (K): HA 3.849 3.849 4.270 -0.421 RESID 252 (K): H 7.959 7.959 8.480 -0.521 RESID 253 (N): HA 4.389 4.389 4.741 -0.352 RESID 253 (N): H 6.530 6.530 8.350 -1.820 RESID 254 (K): HA 2.370 2.370 3.971 -1.601 RESID 254 (K): H 7.069 7.069 7.911 -0.842 RESID 255 (T): HA 4.607 4.607 4.620 -0.013 RESID 255 (T): H 7.365 7.365 7.579 -0.214 RESID 256 (T): HA 5.255 5.255 5.509 -0.254 RESID 256 (T): H 7.959 7.959 8.454 -0.495 RESID 257 (S): HA 4.517 4.517 4.740 -0.223 RESID 257 (S): H 9.219 9.219 8.587 0.632 RESID 258 (W): HA 5.062 5.062 4.631 0.431 RESID 258 (W): H 9.082 9.082 8.612 0.470 RESID 259 (L): HA 4.194 4.194 4.636 -0.442 RESID 259 (L): H 8.397 8.397 7.450 0.947 RESID 260 (D): HA 2.669 2.669 3.982 -1.313 RESID 260 (D): H 7.989 7.989 8.528 -0.539 RESID 261 (P): HA 3.639 3.639 4.236 -0.597 RESID 262 (R): HA 3.625 3.625 4.252 -0.627 RESID 262 (R): H 8.147 8.147 8.412 -0.265 RESID 263 (L): HA 3.991 3.991 4.282 -0.291 RESID 263 (L): H 7.075 7.075 7.980 -0.905 RESID 264 (D): HA 4.525 4.525 4.505 0.020 RESID 264 (D): H 7.543 7.543 7.519 0.024 N HA C CA CB H RESID 232 (L): ----- -0.715 ----- ----- ----- 0.130 RESID 233 (P): ----- -0.149 ----- ----- ----- ----- RESID 234 (D): ----- -0.267 ----- ----- ----- -0.425 RESID 235 (G): ----- ----- ----- ----- ----- 0.463 RESID 236 (W): ----- -0.069 ----- ----- ----- 0.025 RESID 237 (E): ----- -0.199 ----- ----- ----- 1.114 RESID 238 (Q): ----- 0.624 ----- ----- ----- 0.335 RESID 239 (A): ----- -0.345 ----- ----- ----- -0.065 RESID 240 (M): ----- 0.473 ----- ----- ----- -0.602 RESID 241 (T): ----- -0.251 ----- ----- ----- 0.553 RESID 242 (Q): ----- -0.179 ----- ----- ----- 0.667 RESID 243 (D): ----- 0.141 ----- ----- ----- -0.643 RESID 244 (G): ----- ----- ----- ----- ----- -0.144 RESID 245 (E): ----- -0.462 ----- ----- ----- -0.244 RESID 246 (I): ----- -0.818 ----- ----- ----- -0.016 RESID 247 (Y): ----- -0.517 ----- ----- ----- -0.468 RESID 248 (Y): ----- -0.159 ----- ----- ----- 0.057 RESID 249 (I): ----- -0.231 ----- ----- ----- 0.684 RESID 250 (N): ----- -1.224 ----- ----- ----- -0.230 RESID 251 (H): ----- -0.358 ----- ----- ----- -0.759 RESID 252 (K): ----- -0.421 ----- ----- ----- -0.521 RESID 253 (N): ----- -0.352 ----- ----- ----- -1.820 RESID 254 (K): ----- -1.601 ----- ----- ----- -0.842 RESID 255 (T): ----- -0.013 ----- ----- ----- -0.214 RESID 256 (T): ----- -0.254 ----- ----- ----- -0.495 RESID 257 (S): ----- -0.223 ----- ----- ----- 0.632 RESID 258 (W): ----- 0.431 ----- ----- ----- 0.470 RESID 259 (L): ----- -0.442 ----- ----- ----- 0.947 RESID 260 (D): ----- -1.313 ----- ----- ----- -0.539 RESID 261 (P): ----- -0.597 ----- ----- ----- ----- RESID 262 (R): ----- -0.627 ----- ----- ----- -0.265 RESID 263 (L): ----- -0.291 ----- ----- ----- -0.905 RESID 264 (D): ----- 0.020 ----- ----- ----- 0.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.542 ppm Count: 36 Average Difference: 0.282 +/- 0.470 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: 0.622 ppm Count: 31 Average Difference: 0.100 +/- 0.624 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.712 -0.452 RESID 232 (L): HA 3.954 3.954 4.826 -0.872 RESID 232 (L): H 8.585 8.585 8.323 0.262 RESID 233 (P): HA 4.280 4.280 4.452 -0.172 RESID 234 (D): HA 4.218 4.218 4.436 -0.218 RESID 234 (D): H 8.308 8.308 8.661 -0.353 RESID 235 (G): H 8.677 8.677 8.067 0.610 RESID 236 (W): HA 5.777 5.777 6.049 -0.272 RESID 236 (W): H 7.733 7.733 7.658 0.075 RESID 237 (E): HA 4.540 4.540 4.782 -0.242 RESID 237 (E): H 9.389 9.389 8.611 0.778 RESID 238 (Q): HA 4.354 4.354 3.612 0.742 RESID 238 (Q): H 8.815 8.815 8.539 0.276 RESID 239 (A): HA 4.223 4.223 4.532 -0.309 RESID 239 (A): H 8.531 8.531 8.639 -0.108 RESID 240 (M): HA 5.391 5.391 4.720 0.671 RESID 240 (M): H 7.854 7.854 8.383 -0.529 RESID 241 (T): HA 4.463 4.463 4.811 -0.348 RESID 241 (T): H 9.495 9.495 8.496 0.999 RESID 242 (Q): HA 3.975 3.975 4.187 -0.212 RESID 242 (Q): H 9.502 9.502 8.898 0.604 RESID 243 (D): HA 4.628 4.628 4.511 0.117 RESID 243 (D): H 7.529 7.529 7.613 -0.084 RESID 244 (G): H 7.824 7.824 7.774 0.050 RESID 245 (E): HA 4.325 4.325 4.766 -0.441 RESID 245 (E): H 7.549 7.549 7.820 -0.271 RESID 246 (I): HA 4.465 4.465 5.077 -0.612 RESID 246 (I): H 8.593 8.593 8.566 0.027 RESID 247 (Y): HA 4.682 4.682 5.334 -0.652 RESID 247 (Y): H 8.413 8.413 8.884 -0.471 RESID 248 (Y): HA 4.998 4.998 5.312 -0.314 RESID 248 (Y): H 8.826 8.826 8.902 -0.076 RESID 249 (I): HA 4.144 4.144 4.641 -0.497 RESID 249 (I): H 9.279 9.279 8.493 0.786 RESID 250 (N): HA 3.802 3.802 5.324 -1.522 RESID 250 (N): H 8.348 8.348 8.923 -0.575 RESID 251 (H): HA 4.103 4.103 4.563 -0.460 RESID 251 (H): H 8.580 8.580 9.601 -1.021 RESID 252 (K): HA 3.849 3.849 4.289 -0.440 RESID 252 (K): H 7.959 7.959 8.281 -0.322 RESID 253 (N): HA 4.389 4.389 4.801 -0.412 RESID 253 (N): H 6.530 6.530 8.233 -1.703 RESID 254 (K): HA 2.370 2.370 4.020 -1.650 RESID 254 (K): H 7.069 7.069 8.048 -0.979 RESID 255 (T): HA 4.607 4.607 4.717 -0.110 RESID 255 (T): H 7.365 7.365 7.619 -0.254 RESID 256 (T): HA 5.255 5.255 5.176 0.079 RESID 256 (T): H 7.959 7.959 8.412 -0.453 RESID 257 (S): HA 4.517 4.517 4.724 -0.207 RESID 257 (S): H 9.219 9.219 8.609 0.610 RESID 258 (W): HA 5.062 5.062 4.566 0.496 RESID 258 (W): H 9.082 9.082 8.549 0.533 RESID 259 (L): HA 4.194 4.194 4.647 -0.453 RESID 259 (L): H 8.397 8.397 7.529 0.868 RESID 260 (D): HA 2.669 2.669 3.939 -1.270 RESID 260 (D): H 7.989 7.989 8.504 -0.515 RESID 261 (P): HA 3.639 3.639 4.306 -0.667 RESID 262 (R): HA 3.625 3.625 4.300 -0.675 RESID 262 (R): H 8.147 8.147 8.751 -0.604 RESID 263 (L): HA 3.991 3.991 4.315 -0.324 RESID 263 (L): H 7.075 7.075 7.913 -0.838 RESID 264 (D): HA 4.525 4.525 4.560 -0.035 RESID 264 (D): H 7.543 7.543 7.722 -0.179 N HA C CA CB H RESID 232 (L): ----- -0.872 ----- ----- ----- 0.262 RESID 233 (P): ----- -0.172 ----- ----- ----- ----- RESID 234 (D): ----- -0.218 ----- ----- ----- -0.353 RESID 235 (G): ----- ----- ----- ----- ----- 0.610 RESID 236 (W): ----- -0.272 ----- ----- ----- 0.075 RESID 237 (E): ----- -0.242 ----- ----- ----- 0.778 RESID 238 (Q): ----- 0.742 ----- ----- ----- 0.276 RESID 239 (A): ----- -0.309 ----- ----- ----- -0.108 RESID 240 (M): ----- 0.671 ----- ----- ----- -0.529 RESID 241 (T): ----- -0.348 ----- ----- ----- 0.999 RESID 242 (Q): ----- -0.212 ----- ----- ----- 0.604 RESID 243 (D): ----- 0.117 ----- ----- ----- -0.084 RESID 244 (G): ----- ----- ----- ----- ----- 0.050 RESID 245 (E): ----- -0.441 ----- ----- ----- -0.271 RESID 246 (I): ----- -0.612 ----- ----- ----- 0.027 RESID 247 (Y): ----- -0.652 ----- ----- ----- -0.471 RESID 248 (Y): ----- -0.314 ----- ----- ----- -0.076 RESID 249 (I): ----- -0.497 ----- ----- ----- 0.786 RESID 250 (N): ----- -1.522 ----- ----- ----- -0.575 RESID 251 (H): ----- -0.460 ----- ----- ----- -1.021 RESID 252 (K): ----- -0.440 ----- ----- ----- -0.322 RESID 253 (N): ----- -0.412 ----- ----- ----- -1.703 RESID 254 (K): ----- -1.650 ----- ----- ----- -0.979 RESID 255 (T): ----- -0.110 ----- ----- ----- -0.254 RESID 256 (T): ----- 0.079 ----- ----- ----- -0.453 RESID 257 (S): ----- -0.207 ----- ----- ----- 0.610 RESID 258 (W): ----- 0.496 ----- ----- ----- 0.533 RESID 259 (L): ----- -0.453 ----- ----- ----- 0.868 RESID 260 (D): ----- -1.270 ----- ----- ----- -0.515 RESID 261 (P): ----- -0.667 ----- ----- ----- ----- RESID 262 (R): ----- -0.675 ----- ----- ----- -0.604 RESID 263 (L): ----- -0.324 ----- ----- ----- -0.838 RESID 264 (D): ----- -0.035 ----- ----- ----- -0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.594 ppm Count: 36 Average Difference: 0.311 +/- 0.514 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: 0.628 ppm Count: 31 Average Difference: 0.092 +/- 0.631 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.683 -0.423 RESID 232 (L): HA 3.954 3.954 4.759 -0.805 RESID 232 (L): H 8.585 8.585 8.381 0.204 RESID 233 (P): HA 4.280 4.280 4.443 -0.163 RESID 234 (D): HA 4.218 4.218 4.450 -0.232 RESID 234 (D): H 8.308 8.308 8.626 -0.318 RESID 235 (G): H 8.677 8.677 8.179 0.498 RESID 236 (W): HA 5.777 5.777 5.765 0.012 RESID 236 (W): H 7.733 7.733 7.640 0.093 RESID 237 (E): HA 4.540 4.540 4.776 -0.236 RESID 237 (E): H 9.389 9.389 8.519 0.870 RESID 238 (Q): HA 4.354 4.354 3.651 0.703 RESID 238 (Q): H 8.815 8.815 8.585 0.230 RESID 239 (A): HA 4.223 4.223 4.526 -0.303 RESID 239 (A): H 8.531 8.531 8.567 -0.036 RESID 240 (M): HA 5.391 5.391 4.695 0.696 RESID 240 (M): H 7.854 7.854 8.434 -0.580 RESID 241 (T): HA 4.463 4.463 4.670 -0.207 RESID 241 (T): H 9.495 9.495 8.892 0.603 RESID 242 (Q): HA 3.975 3.975 4.128 -0.153 RESID 242 (Q): H 9.502 9.502 8.997 0.505 RESID 243 (D): HA 4.628 4.628 4.460 0.168 RESID 243 (D): H 7.529 7.529 7.620 -0.091 RESID 244 (G): H 7.824 7.824 8.034 -0.210 RESID 245 (E): HA 4.325 4.325 4.979 -0.654 RESID 245 (E): H 7.549 7.549 7.898 -0.349 RESID 246 (I): HA 4.465 4.465 5.121 -0.656 RESID 246 (I): H 8.593 8.593 8.581 0.012 RESID 247 (Y): HA 4.682 4.682 5.223 -0.541 RESID 247 (Y): H 8.413 8.413 8.870 -0.457 RESID 248 (Y): HA 4.998 4.998 5.172 -0.174 RESID 248 (Y): H 8.826 8.826 9.114 -0.288 RESID 249 (I): HA 4.144 4.144 4.507 -0.363 RESID 249 (I): H 9.279 9.279 8.454 0.825 RESID 250 (N): HA 3.802 3.802 5.083 -1.281 RESID 250 (N): H 8.348 8.348 8.876 -0.528 RESID 251 (H): HA 4.103 4.103 4.474 -0.371 RESID 251 (H): H 8.580 8.580 9.107 -0.527 RESID 252 (K): HA 3.849 3.849 4.281 -0.432 RESID 252 (K): H 7.959 7.959 8.380 -0.421 RESID 253 (N): HA 4.389 4.389 4.736 -0.347 RESID 253 (N): H 6.530 6.530 8.398 -1.868 RESID 254 (K): HA 2.370 2.370 4.024 -1.654 RESID 254 (K): H 7.069 7.069 8.076 -1.007 RESID 255 (T): HA 4.607 4.607 4.625 -0.018 RESID 255 (T): H 7.365 7.365 7.616 -0.251 RESID 256 (T): HA 5.255 5.255 5.339 -0.084 RESID 256 (T): H 7.959 7.959 8.404 -0.445 RESID 257 (S): HA 4.517 4.517 4.793 -0.276 RESID 257 (S): H 9.219 9.219 8.540 0.679 RESID 258 (W): HA 5.062 5.062 4.585 0.477 RESID 258 (W): H 9.082 9.082 8.711 0.371 RESID 259 (L): HA 4.194 4.194 4.715 -0.521 RESID 259 (L): H 8.397 8.397 8.015 0.382 RESID 260 (D): HA 2.669 2.669 3.914 -1.245 RESID 260 (D): H 7.989 7.989 8.576 -0.587 RESID 261 (P): HA 3.639 3.639 4.801 -1.162 RESID 262 (R): HA 3.625 3.625 4.266 -0.641 RESID 262 (R): H 8.147 8.147 8.137 0.010 RESID 263 (L): HA 3.991 3.991 4.238 -0.247 RESID 263 (L): H 7.075 7.075 8.474 -1.399 RESID 264 (D): HA 4.525 4.525 4.491 0.034 RESID 264 (D): H 7.543 7.543 8.437 -0.894 N HA C CA CB H RESID 232 (L): ----- -0.805 ----- ----- ----- 0.204 RESID 233 (P): ----- -0.163 ----- ----- ----- ----- RESID 234 (D): ----- -0.232 ----- ----- ----- -0.318 RESID 235 (G): ----- ----- ----- ----- ----- 0.498 RESID 236 (W): ----- 0.012 ----- ----- ----- 0.093 RESID 237 (E): ----- -0.236 ----- ----- ----- 0.870 RESID 238 (Q): ----- 0.703 ----- ----- ----- 0.230 RESID 239 (A): ----- -0.303 ----- ----- ----- -0.036 RESID 240 (M): ----- 0.696 ----- ----- ----- -0.580 RESID 241 (T): ----- -0.207 ----- ----- ----- 0.603 RESID 242 (Q): ----- -0.153 ----- ----- ----- 0.505 RESID 243 (D): ----- 0.168 ----- ----- ----- -0.091 RESID 244 (G): ----- ----- ----- ----- ----- -0.210 RESID 245 (E): ----- -0.654 ----- ----- ----- -0.349 RESID 246 (I): ----- -0.656 ----- ----- ----- 0.012 RESID 247 (Y): ----- -0.541 ----- ----- ----- -0.457 RESID 248 (Y): ----- -0.174 ----- ----- ----- -0.288 RESID 249 (I): ----- -0.363 ----- ----- ----- 0.825 RESID 250 (N): ----- -1.281 ----- ----- ----- -0.528 RESID 251 (H): ----- -0.371 ----- ----- ----- -0.527 RESID 252 (K): ----- -0.432 ----- ----- ----- -0.421 RESID 253 (N): ----- -0.347 ----- ----- ----- -1.868 RESID 254 (K): ----- -1.654 ----- ----- ----- -1.007 RESID 255 (T): ----- -0.018 ----- ----- ----- -0.251 RESID 256 (T): ----- -0.084 ----- ----- ----- -0.445 RESID 257 (S): ----- -0.276 ----- ----- ----- 0.679 RESID 258 (W): ----- 0.477 ----- ----- ----- 0.371 RESID 259 (L): ----- -0.521 ----- ----- ----- 0.382 RESID 260 (D): ----- -1.245 ----- ----- ----- -0.587 RESID 261 (P): ----- -1.162 ----- ----- ----- ----- RESID 262 (R): ----- -0.641 ----- ----- ----- 0.010 RESID 263 (L): ----- -0.247 ----- ----- ----- -1.399 RESID 264 (D): ----- 0.034 ----- ----- ----- -0.894 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.586 ppm Count: 36 Average Difference: 0.297 +/- 0.511 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: 0.639 ppm Count: 31 Average Difference: 0.160 +/- 0.629 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.669 -0.409 RESID 232 (L): HA 3.954 3.954 4.772 -0.818 RESID 232 (L): H 8.585 8.585 8.569 0.016 RESID 233 (P): HA 4.280 4.280 4.436 -0.156 RESID 234 (D): HA 4.218 4.218 4.483 -0.265 RESID 234 (D): H 8.308 8.308 8.642 -0.334 RESID 235 (G): H 8.677 8.677 8.240 0.437 RESID 236 (W): HA 5.777 5.777 5.836 -0.059 RESID 236 (W): H 7.733 7.733 7.739 -0.006 RESID 237 (E): HA 4.540 4.540 4.743 -0.203 RESID 237 (E): H 9.389 9.389 8.192 1.197 RESID 238 (Q): HA 4.354 4.354 3.587 0.767 RESID 238 (Q): H 8.815 8.815 8.506 0.309 RESID 239 (A): HA 4.223 4.223 4.552 -0.329 RESID 239 (A): H 8.531 8.531 8.539 -0.008 RESID 240 (M): HA 5.391 5.391 4.575 0.816 RESID 240 (M): H 7.854 7.854 8.470 -0.616 RESID 241 (T): HA 4.463 4.463 4.666 -0.203 RESID 241 (T): H 9.495 9.495 8.859 0.636 RESID 242 (Q): HA 3.975 3.975 4.150 -0.175 RESID 242 (Q): H 9.502 9.502 8.813 0.689 RESID 243 (D): HA 4.628 4.628 4.561 0.067 RESID 243 (D): H 7.529 7.529 8.018 -0.489 RESID 244 (G): H 7.824 7.824 7.925 -0.101 RESID 245 (E): HA 4.325 4.325 4.787 -0.462 RESID 245 (E): H 7.549 7.549 7.788 -0.239 RESID 246 (I): HA 4.465 4.465 5.321 -0.856 RESID 246 (I): H 8.593 8.593 8.650 -0.057 RESID 247 (Y): HA 4.682 4.682 5.168 -0.486 RESID 247 (Y): H 8.413 8.413 8.835 -0.422 RESID 248 (Y): HA 4.998 4.998 5.098 -0.100 RESID 248 (Y): H 8.826 8.826 8.827 -0.001 RESID 249 (I): HA 4.144 4.144 4.434 -0.290 RESID 249 (I): H 9.279 9.279 8.528 0.751 RESID 250 (N): HA 3.802 3.802 4.969 -1.167 RESID 250 (N): H 8.348 8.348 8.801 -0.453 RESID 251 (H): HA 4.103 4.103 4.473 -0.370 RESID 251 (H): H 8.580 8.580 9.181 -0.601 RESID 252 (K): HA 3.849 3.849 4.238 -0.389 RESID 252 (K): H 7.959 7.959 8.279 -0.320 RESID 253 (N): HA 4.389 4.389 4.792 -0.403 RESID 253 (N): H 6.530 6.530 8.130 -1.600 RESID 254 (K): HA 2.370 2.370 4.014 -1.644 RESID 254 (K): H 7.069 7.069 8.074 -1.005 RESID 255 (T): HA 4.607 4.607 4.679 -0.072 RESID 255 (T): H 7.365 7.365 7.600 -0.235 RESID 256 (T): HA 5.255 5.255 5.475 -0.220 RESID 256 (T): H 7.959 7.959 8.366 -0.407 RESID 257 (S): HA 4.517 4.517 4.732 -0.215 RESID 257 (S): H 9.219 9.219 8.454 0.765 RESID 258 (W): HA 5.062 5.062 4.653 0.409 RESID 258 (W): H 9.082 9.082 8.791 0.291 RESID 259 (L): HA 4.194 4.194 4.687 -0.493 RESID 259 (L): H 8.397 8.397 7.907 0.490 RESID 260 (D): HA 2.669 2.669 3.996 -1.327 RESID 260 (D): H 7.989 7.989 8.550 -0.561 RESID 261 (P): HA 3.639 3.639 4.402 -0.763 RESID 262 (R): HA 3.625 3.625 4.290 -0.665 RESID 262 (R): H 8.147 8.147 9.075 -0.928 RESID 263 (L): HA 3.991 3.991 4.257 -0.266 RESID 263 (L): H 7.075 7.075 7.664 -0.589 RESID 264 (D): HA 4.525 4.525 4.536 -0.011 RESID 264 (D): H 7.543 7.543 7.894 -0.351 N HA C CA CB H RESID 232 (L): ----- -0.818 ----- ----- ----- 0.016 RESID 233 (P): ----- -0.156 ----- ----- ----- ----- RESID 234 (D): ----- -0.265 ----- ----- ----- -0.334 RESID 235 (G): ----- ----- ----- ----- ----- 0.437 RESID 236 (W): ----- -0.059 ----- ----- ----- -0.006 RESID 237 (E): ----- -0.203 ----- ----- ----- 1.197 RESID 238 (Q): ----- 0.767 ----- ----- ----- 0.309 RESID 239 (A): ----- -0.329 ----- ----- ----- -0.008 RESID 240 (M): ----- 0.816 ----- ----- ----- -0.616 RESID 241 (T): ----- -0.203 ----- ----- ----- 0.636 RESID 242 (Q): ----- -0.175 ----- ----- ----- 0.689 RESID 243 (D): ----- 0.067 ----- ----- ----- -0.489 RESID 244 (G): ----- ----- ----- ----- ----- -0.101 RESID 245 (E): ----- -0.462 ----- ----- ----- -0.239 RESID 246 (I): ----- -0.856 ----- ----- ----- -0.057 RESID 247 (Y): ----- -0.486 ----- ----- ----- -0.422 RESID 248 (Y): ----- -0.100 ----- ----- ----- -0.001 RESID 249 (I): ----- -0.290 ----- ----- ----- 0.751 RESID 250 (N): ----- -1.167 ----- ----- ----- -0.453 RESID 251 (H): ----- -0.370 ----- ----- ----- -0.601 RESID 252 (K): ----- -0.389 ----- ----- ----- -0.320 RESID 253 (N): ----- -0.403 ----- ----- ----- -1.600 RESID 254 (K): ----- -1.644 ----- ----- ----- -1.005 RESID 255 (T): ----- -0.072 ----- ----- ----- -0.235 RESID 256 (T): ----- -0.220 ----- ----- ----- -0.407 RESID 257 (S): ----- -0.215 ----- ----- ----- 0.765 RESID 258 (W): ----- 0.409 ----- ----- ----- 0.291 RESID 259 (L): ----- -0.493 ----- ----- ----- 0.490 RESID 260 (D): ----- -1.327 ----- ----- ----- -0.561 RESID 261 (P): ----- -0.763 ----- ----- ----- ----- RESID 262 (R): ----- -0.665 ----- ----- ----- -0.928 RESID 263 (L): ----- -0.266 ----- ----- ----- -0.589 RESID 264 (D): ----- -0.011 ----- ----- ----- -0.351 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.571 ppm Count: 36 Average Difference: 0.289 +/- 0.499 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: 0.600 ppm Count: 31 Average Difference: 0.121 +/- 0.597 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.643 -0.383 RESID 232 (L): HA 3.954 3.954 4.648 -0.694 RESID 232 (L): H 8.585 8.585 8.540 0.045 RESID 233 (P): HA 4.280 4.280 4.411 -0.131 RESID 234 (D): HA 4.218 4.218 4.524 -0.306 RESID 234 (D): H 8.308 8.308 8.700 -0.392 RESID 235 (G): H 8.677 8.677 8.194 0.483 RESID 236 (W): HA 5.777 5.777 5.823 -0.046 RESID 236 (W): H 7.733 7.733 7.605 0.128 RESID 237 (E): HA 4.540 4.540 4.693 -0.153 RESID 237 (E): H 9.389 9.389 8.516 0.873 RESID 238 (Q): HA 4.354 4.354 3.835 0.519 RESID 238 (Q): H 8.815 8.815 8.415 0.400 RESID 239 (A): HA 4.223 4.223 4.605 -0.382 RESID 239 (A): H 8.531 8.531 8.657 -0.126 RESID 240 (M): HA 5.391 5.391 4.806 0.585 RESID 240 (M): H 7.854 7.854 8.439 -0.585 RESID 241 (T): HA 4.463 4.463 4.766 -0.303 RESID 241 (T): H 9.495 9.495 8.881 0.614 RESID 242 (Q): HA 3.975 3.975 4.180 -0.205 RESID 242 (Q): H 9.502 9.502 8.749 0.753 RESID 243 (D): HA 4.628 4.628 4.506 0.122 RESID 243 (D): H 7.529 7.529 8.077 -0.548 RESID 244 (G): H 7.824 7.824 7.973 -0.149 RESID 245 (E): HA 4.325 4.325 4.833 -0.508 RESID 245 (E): H 7.549 7.549 7.791 -0.242 RESID 246 (I): HA 4.465 4.465 5.049 -0.584 RESID 246 (I): H 8.593 8.593 8.642 -0.049 RESID 247 (Y): HA 4.682 4.682 5.312 -0.630 RESID 247 (Y): H 8.413 8.413 8.896 -0.483 RESID 248 (Y): HA 4.998 4.998 5.018 -0.020 RESID 248 (Y): H 8.826 8.826 8.816 0.010 RESID 249 (I): HA 4.144 4.144 4.509 -0.365 RESID 249 (I): H 9.279 9.279 8.650 0.629 RESID 250 (N): HA 3.802 3.802 5.164 -1.362 RESID 250 (N): H 8.348 8.348 8.722 -0.374 RESID 251 (H): HA 4.103 4.103 4.455 -0.352 RESID 251 (H): H 8.580 8.580 9.211 -0.631 RESID 252 (K): HA 3.849 3.849 4.313 -0.464 RESID 252 (K): H 7.959 7.959 8.174 -0.215 RESID 253 (N): HA 4.389 4.389 4.789 -0.400 RESID 253 (N): H 6.530 6.530 8.313 -1.783 RESID 254 (K): HA 2.370 2.370 4.035 -1.665 RESID 254 (K): H 7.069 7.069 8.177 -1.108 RESID 255 (T): HA 4.607 4.607 4.648 -0.041 RESID 255 (T): H 7.365 7.365 7.618 -0.253 RESID 256 (T): HA 5.255 5.255 5.226 0.029 RESID 256 (T): H 7.959 7.959 8.422 -0.463 RESID 257 (S): HA 4.517 4.517 4.723 -0.206 RESID 257 (S): H 9.219 9.219 8.472 0.747 RESID 258 (W): HA 5.062 5.062 4.492 0.570 RESID 258 (W): H 9.082 9.082 8.622 0.460 RESID 259 (L): HA 4.194 4.194 4.659 -0.465 RESID 259 (L): H 8.397 8.397 7.536 0.861 RESID 260 (D): HA 2.669 2.669 3.970 -1.301 RESID 260 (D): H 7.989 7.989 8.583 -0.594 RESID 261 (P): HA 3.639 3.639 4.358 -0.719 RESID 262 (R): HA 3.625 3.625 4.273 -0.648 RESID 262 (R): H 8.147 8.147 8.235 -0.088 RESID 263 (L): HA 3.991 3.991 4.274 -0.283 RESID 263 (L): H 7.075 7.075 7.967 -0.892 RESID 264 (D): HA 4.525 4.525 4.519 0.006 RESID 264 (D): H 7.543 7.543 7.620 -0.077 N HA C CA CB H RESID 232 (L): ----- -0.694 ----- ----- ----- 0.045 RESID 233 (P): ----- -0.131 ----- ----- ----- ----- RESID 234 (D): ----- -0.306 ----- ----- ----- -0.392 RESID 235 (G): ----- ----- ----- ----- ----- 0.483 RESID 236 (W): ----- -0.046 ----- ----- ----- 0.128 RESID 237 (E): ----- -0.153 ----- ----- ----- 0.873 RESID 238 (Q): ----- 0.519 ----- ----- ----- 0.400 RESID 239 (A): ----- -0.382 ----- ----- ----- -0.126 RESID 240 (M): ----- 0.585 ----- ----- ----- -0.585 RESID 241 (T): ----- -0.303 ----- ----- ----- 0.614 RESID 242 (Q): ----- -0.205 ----- ----- ----- 0.753 RESID 243 (D): ----- 0.122 ----- ----- ----- -0.548 RESID 244 (G): ----- ----- ----- ----- ----- -0.149 RESID 245 (E): ----- -0.508 ----- ----- ----- -0.242 RESID 246 (I): ----- -0.584 ----- ----- ----- -0.049 RESID 247 (Y): ----- -0.630 ----- ----- ----- -0.483 RESID 248 (Y): ----- -0.020 ----- ----- ----- 0.010 RESID 249 (I): ----- -0.365 ----- ----- ----- 0.629 RESID 250 (N): ----- -1.362 ----- ----- ----- -0.374 RESID 251 (H): ----- -0.352 ----- ----- ----- -0.631 RESID 252 (K): ----- -0.464 ----- ----- ----- -0.215 RESID 253 (N): ----- -0.400 ----- ----- ----- -1.783 RESID 254 (K): ----- -1.665 ----- ----- ----- -1.108 RESID 255 (T): ----- -0.041 ----- ----- ----- -0.253 RESID 256 (T): ----- 0.029 ----- ----- ----- -0.463 RESID 257 (S): ----- -0.206 ----- ----- ----- 0.747 RESID 258 (W): ----- 0.570 ----- ----- ----- 0.460 RESID 259 (L): ----- -0.465 ----- ----- ----- 0.861 RESID 260 (D): ----- -1.301 ----- ----- ----- -0.594 RESID 261 (P): ----- -0.719 ----- ----- ----- ----- RESID 262 (R): ----- -0.648 ----- ----- ----- -0.088 RESID 263 (L): ----- -0.283 ----- ----- ----- -0.892 RESID 264 (D): ----- 0.006 ----- ----- ----- -0.077 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 36 Average Difference: 0.288 +/- 0.490 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: 0.611 ppm Count: 31 Average Difference: 0.098 +/- 0.613 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.637 -0.377 RESID 232 (L): HA 3.954 3.954 4.685 -0.731 RESID 232 (L): H 8.585 8.585 8.392 0.193 RESID 233 (P): HA 4.280 4.280 4.427 -0.147 RESID 234 (D): HA 4.218 4.218 4.528 -0.310 RESID 234 (D): H 8.308 8.308 8.788 -0.480 RESID 235 (G): H 8.677 8.677 8.287 0.390 RESID 236 (W): HA 5.777 5.777 5.903 -0.126 RESID 236 (W): H 7.733 7.733 7.740 -0.007 RESID 237 (E): HA 4.540 4.540 4.667 -0.127 RESID 237 (E): H 9.389 9.389 8.345 1.044 RESID 238 (Q): HA 4.354 4.354 3.606 0.748 RESID 238 (Q): H 8.815 8.815 8.453 0.362 RESID 239 (A): HA 4.223 4.223 4.549 -0.326 RESID 239 (A): H 8.531 8.531 8.534 -0.003 RESID 240 (M): HA 5.391 5.391 4.847 0.544 RESID 240 (M): H 7.854 7.854 8.469 -0.615 RESID 241 (T): HA 4.463 4.463 4.825 -0.362 RESID 241 (T): H 9.495 9.495 8.657 0.838 RESID 242 (Q): HA 3.975 3.975 4.191 -0.216 RESID 242 (Q): H 9.502 9.502 8.776 0.726 RESID 243 (D): HA 4.628 4.628 4.508 0.120 RESID 243 (D): H 7.529 7.529 7.710 -0.181 RESID 244 (G): H 7.824 7.824 7.863 -0.039 RESID 245 (E): HA 4.325 4.325 4.861 -0.536 RESID 245 (E): H 7.549 7.549 7.838 -0.289 RESID 246 (I): HA 4.465 4.465 5.374 -0.909 RESID 246 (I): H 8.593 8.593 8.515 0.078 RESID 247 (Y): HA 4.682 4.682 5.240 -0.558 RESID 247 (Y): H 8.413 8.413 8.894 -0.481 RESID 248 (Y): HA 4.998 4.998 5.135 -0.137 RESID 248 (Y): H 8.826 8.826 9.056 -0.230 RESID 249 (I): HA 4.144 4.144 4.358 -0.214 RESID 249 (I): H 9.279 9.279 8.511 0.768 RESID 250 (N): HA 3.802 3.802 4.990 -1.188 RESID 250 (N): H 8.348 8.348 8.313 0.035 RESID 251 (H): HA 4.103 4.103 4.529 -0.426 RESID 251 (H): H 8.580 8.580 9.232 -0.652 RESID 252 (K): HA 3.849 3.849 4.227 -0.378 RESID 252 (K): H 7.959 7.959 8.017 -0.058 RESID 253 (N): HA 4.389 4.389 4.774 -0.385 RESID 253 (N): H 6.530 6.530 8.046 -1.516 RESID 254 (K): HA 2.370 2.370 4.019 -1.649 RESID 254 (K): H 7.069 7.069 8.021 -0.952 RESID 255 (T): HA 4.607 4.607 4.660 -0.053 RESID 255 (T): H 7.365 7.365 7.614 -0.249 RESID 256 (T): HA 5.255 5.255 5.185 0.070 RESID 256 (T): H 7.959 7.959 8.392 -0.433 RESID 257 (S): HA 4.517 4.517 4.681 -0.164 RESID 257 (S): H 9.219 9.219 8.443 0.776 RESID 258 (W): HA 5.062 5.062 4.603 0.459 RESID 258 (W): H 9.082 9.082 8.629 0.453 RESID 259 (L): HA 4.194 4.194 4.671 -0.477 RESID 259 (L): H 8.397 8.397 7.596 0.801 RESID 260 (D): HA 2.669 2.669 3.956 -1.287 RESID 260 (D): H 7.989 7.989 8.665 -0.676 RESID 261 (P): HA 3.639 3.639 4.264 -0.625 RESID 262 (R): HA 3.625 3.625 4.246 -0.621 RESID 262 (R): H 8.147 8.147 8.470 -0.323 RESID 263 (L): HA 3.991 3.991 4.290 -0.299 RESID 263 (L): H 7.075 7.075 7.806 -0.731 RESID 264 (D): HA 4.525 4.525 4.517 0.008 RESID 264 (D): H 7.543 7.543 7.690 -0.147 N HA C CA CB H RESID 232 (L): ----- -0.731 ----- ----- ----- 0.193 RESID 233 (P): ----- -0.147 ----- ----- ----- ----- RESID 234 (D): ----- -0.310 ----- ----- ----- -0.480 RESID 235 (G): ----- ----- ----- ----- ----- 0.390 RESID 236 (W): ----- -0.126 ----- ----- ----- -0.007 RESID 237 (E): ----- -0.127 ----- ----- ----- 1.044 RESID 238 (Q): ----- 0.748 ----- ----- ----- 0.362 RESID 239 (A): ----- -0.326 ----- ----- ----- -0.003 RESID 240 (M): ----- 0.544 ----- ----- ----- -0.615 RESID 241 (T): ----- -0.362 ----- ----- ----- 0.838 RESID 242 (Q): ----- -0.216 ----- ----- ----- 0.726 RESID 243 (D): ----- 0.120 ----- ----- ----- -0.181 RESID 244 (G): ----- ----- ----- ----- ----- -0.039 RESID 245 (E): ----- -0.536 ----- ----- ----- -0.289 RESID 246 (I): ----- -0.909 ----- ----- ----- 0.078 RESID 247 (Y): ----- -0.558 ----- ----- ----- -0.481 RESID 248 (Y): ----- -0.137 ----- ----- ----- -0.230 RESID 249 (I): ----- -0.214 ----- ----- ----- 0.768 RESID 250 (N): ----- -1.188 ----- ----- ----- 0.035 RESID 251 (H): ----- -0.426 ----- ----- ----- -0.652 RESID 252 (K): ----- -0.378 ----- ----- ----- -0.058 RESID 253 (N): ----- -0.385 ----- ----- ----- -1.516 RESID 254 (K): ----- -1.649 ----- ----- ----- -0.952 RESID 255 (T): ----- -0.053 ----- ----- ----- -0.249 RESID 256 (T): ----- 0.070 ----- ----- ----- -0.433 RESID 257 (S): ----- -0.164 ----- ----- ----- 0.776 RESID 258 (W): ----- 0.459 ----- ----- ----- 0.453 RESID 259 (L): ----- -0.477 ----- ----- ----- 0.801 RESID 260 (D): ----- -1.287 ----- ----- ----- -0.676 RESID 261 (P): ----- -0.625 ----- ----- ----- ----- RESID 262 (R): ----- -0.621 ----- ----- ----- -0.323 RESID 263 (L): ----- -0.299 ----- ----- ----- -0.731 RESID 264 (D): ----- 0.008 ----- ----- ----- -0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 36 Average Difference: 0.288 +/- 0.487 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: 0.587 ppm Count: 31 Average Difference: 0.052 +/- 0.595 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.727 -0.467 RESID 232 (L): HA 3.954 3.954 4.595 -0.641 RESID 232 (L): H 8.585 8.585 8.404 0.181 RESID 233 (P): HA 4.280 4.280 4.412 -0.132 RESID 234 (D): HA 4.218 4.218 4.542 -0.324 RESID 234 (D): H 8.308 8.308 8.746 -0.438 RESID 235 (G): H 8.677 8.677 8.270 0.407 RESID 236 (W): HA 5.777 5.777 5.888 -0.111 RESID 236 (W): H 7.733 7.733 7.705 0.028 RESID 237 (E): HA 4.540 4.540 4.707 -0.167 RESID 237 (E): H 9.389 9.389 8.259 1.130 RESID 238 (Q): HA 4.354 4.354 3.713 0.641 RESID 238 (Q): H 8.815 8.815 8.484 0.331 RESID 239 (A): HA 4.223 4.223 4.568 -0.345 RESID 239 (A): H 8.531 8.531 8.635 -0.104 RESID 240 (M): HA 5.391 5.391 4.842 0.549 RESID 240 (M): H 7.854 7.854 8.469 -0.615 RESID 241 (T): HA 4.463 4.463 4.763 -0.300 RESID 241 (T): H 9.495 9.495 8.725 0.770 RESID 242 (Q): HA 3.975 3.975 4.245 -0.270 RESID 242 (Q): H 9.502 9.502 8.717 0.785 RESID 243 (D): HA 4.628 4.628 4.532 0.096 RESID 243 (D): H 7.529 7.529 7.795 -0.266 RESID 244 (G): H 7.824 7.824 7.609 0.215 RESID 245 (E): HA 4.325 4.325 4.724 -0.399 RESID 245 (E): H 7.549 7.549 7.854 -0.305 RESID 246 (I): HA 4.465 4.465 5.141 -0.676 RESID 246 (I): H 8.593 8.593 8.447 0.146 RESID 247 (Y): HA 4.682 4.682 5.461 -0.779 RESID 247 (Y): H 8.413 8.413 8.968 -0.555 RESID 248 (Y): HA 4.998 4.998 5.191 -0.193 RESID 248 (Y): H 8.826 8.826 8.923 -0.097 RESID 249 (I): HA 4.144 4.144 4.504 -0.360 RESID 249 (I): H 9.279 9.279 8.762 0.517 RESID 250 (N): HA 3.802 3.802 5.033 -1.231 RESID 250 (N): H 8.348 8.348 8.580 -0.232 RESID 251 (H): HA 4.103 4.103 4.484 -0.381 RESID 251 (H): H 8.580 8.580 9.307 -0.727 RESID 252 (K): HA 3.849 3.849 4.259 -0.410 RESID 252 (K): H 7.959 7.959 8.256 -0.297 RESID 253 (N): HA 4.389 4.389 4.805 -0.416 RESID 253 (N): H 6.530 6.530 8.137 -1.607 RESID 254 (K): HA 2.370 2.370 3.975 -1.605 RESID 254 (K): H 7.069 7.069 7.972 -0.903 RESID 255 (T): HA 4.607 4.607 4.622 -0.015 RESID 255 (T): H 7.365 7.365 7.551 -0.186 RESID 256 (T): HA 5.255 5.255 5.152 0.103 RESID 256 (T): H 7.959 7.959 8.470 -0.511 RESID 257 (S): HA 4.517 4.517 4.711 -0.194 RESID 257 (S): H 9.219 9.219 8.694 0.525 RESID 258 (W): HA 5.062 5.062 4.643 0.419 RESID 258 (W): H 9.082 9.082 8.597 0.485 RESID 259 (L): HA 4.194 4.194 4.611 -0.417 RESID 259 (L): H 8.397 8.397 7.574 0.823 RESID 260 (D): HA 2.669 2.669 3.916 -1.247 RESID 260 (D): H 7.989 7.989 8.511 -0.522 RESID 261 (P): HA 3.639 3.639 4.285 -0.646 RESID 262 (R): HA 3.625 3.625 4.273 -0.648 RESID 262 (R): H 8.147 8.147 8.379 -0.232 RESID 263 (L): HA 3.991 3.991 4.209 -0.218 RESID 263 (L): H 7.075 7.075 7.911 -0.836 RESID 264 (D): HA 4.525 4.525 4.493 0.032 RESID 264 (D): H 7.543 7.543 7.568 -0.025 N HA C CA CB H RESID 232 (L): ----- -0.641 ----- ----- ----- 0.181 RESID 233 (P): ----- -0.132 ----- ----- ----- ----- RESID 234 (D): ----- -0.324 ----- ----- ----- -0.438 RESID 235 (G): ----- ----- ----- ----- ----- 0.407 RESID 236 (W): ----- -0.111 ----- ----- ----- 0.028 RESID 237 (E): ----- -0.167 ----- ----- ----- 1.130 RESID 238 (Q): ----- 0.641 ----- ----- ----- 0.331 RESID 239 (A): ----- -0.345 ----- ----- ----- -0.104 RESID 240 (M): ----- 0.549 ----- ----- ----- -0.615 RESID 241 (T): ----- -0.300 ----- ----- ----- 0.770 RESID 242 (Q): ----- -0.270 ----- ----- ----- 0.785 RESID 243 (D): ----- 0.096 ----- ----- ----- -0.266 RESID 244 (G): ----- ----- ----- ----- ----- 0.215 RESID 245 (E): ----- -0.399 ----- ----- ----- -0.305 RESID 246 (I): ----- -0.676 ----- ----- ----- 0.146 RESID 247 (Y): ----- -0.779 ----- ----- ----- -0.555 RESID 248 (Y): ----- -0.193 ----- ----- ----- -0.097 RESID 249 (I): ----- -0.360 ----- ----- ----- 0.517 RESID 250 (N): ----- -1.231 ----- ----- ----- -0.232 RESID 251 (H): ----- -0.381 ----- ----- ----- -0.727 RESID 252 (K): ----- -0.410 ----- ----- ----- -0.297 RESID 253 (N): ----- -0.416 ----- ----- ----- -1.607 RESID 254 (K): ----- -1.605 ----- ----- ----- -0.903 RESID 255 (T): ----- -0.015 ----- ----- ----- -0.186 RESID 256 (T): ----- 0.103 ----- ----- ----- -0.511 RESID 257 (S): ----- -0.194 ----- ----- ----- 0.525 RESID 258 (W): ----- 0.419 ----- ----- ----- 0.485 RESID 259 (L): ----- -0.417 ----- ----- ----- 0.823 RESID 260 (D): ----- -1.247 ----- ----- ----- -0.522 RESID 261 (P): ----- -0.646 ----- ----- ----- ----- RESID 262 (R): ----- -0.648 ----- ----- ----- -0.232 RESID 263 (L): ----- -0.218 ----- ----- ----- -0.836 RESID 264 (D): ----- 0.032 ----- ----- ----- -0.025 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.547 ppm Count: 36 Average Difference: 0.289 +/- 0.471 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: 0.589 ppm Count: 31 Average Difference: 0.068 +/- 0.595 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.657 -0.397 RESID 232 (L): HA 3.954 3.954 4.613 -0.659 RESID 232 (L): H 8.585 8.585 8.323 0.262 RESID 233 (P): HA 4.280 4.280 4.403 -0.123 RESID 234 (D): HA 4.218 4.218 4.534 -0.316 RESID 234 (D): H 8.308 8.308 8.478 -0.170 RESID 235 (G): H 8.677 8.677 8.203 0.474 RESID 236 (W): HA 5.777 5.777 5.782 -0.005 RESID 236 (W): H 7.733 7.733 7.598 0.135 RESID 237 (E): HA 4.540 4.540 4.826 -0.286 RESID 237 (E): H 9.389 9.389 8.318 1.071 RESID 238 (Q): HA 4.354 4.354 3.855 0.499 RESID 238 (Q): H 8.815 8.815 8.703 0.112 RESID 239 (A): HA 4.223 4.223 4.558 -0.335 RESID 239 (A): H 8.531 8.531 8.465 0.066 RESID 240 (M): HA 5.391 5.391 5.052 0.339 RESID 240 (M): H 7.854 7.854 8.421 -0.567 RESID 241 (T): HA 4.463 4.463 4.655 -0.192 RESID 241 (T): H 9.495 9.495 9.014 0.481 RESID 242 (Q): HA 3.975 3.975 4.191 -0.216 RESID 242 (Q): H 9.502 9.502 8.837 0.665 RESID 243 (D): HA 4.628 4.628 4.555 0.073 RESID 243 (D): H 7.529 7.529 7.618 -0.089 RESID 244 (G): H 7.824 7.824 8.049 -0.225 RESID 245 (E): HA 4.325 4.325 4.822 -0.497 RESID 245 (E): H 7.549 7.549 7.799 -0.250 RESID 246 (I): HA 4.465 4.465 5.360 -0.895 RESID 246 (I): H 8.593 8.593 8.558 0.035 RESID 247 (Y): HA 4.682 4.682 5.268 -0.586 RESID 247 (Y): H 8.413 8.413 8.771 -0.358 RESID 248 (Y): HA 4.998 4.998 5.087 -0.089 RESID 248 (Y): H 8.826 8.826 8.824 0.002 RESID 249 (I): HA 4.144 4.144 4.459 -0.315 RESID 249 (I): H 9.279 9.279 8.706 0.573 RESID 250 (N): HA 3.802 3.802 5.127 -1.325 RESID 250 (N): H 8.348 8.348 8.512 -0.164 RESID 251 (H): HA 4.103 4.103 4.482 -0.379 RESID 251 (H): H 8.580 8.580 8.642 -0.062 RESID 252 (K): HA 3.849 3.849 4.251 -0.402 RESID 252 (K): H 7.959 7.959 8.364 -0.405 RESID 253 (N): HA 4.389 4.389 4.806 -0.417 RESID 253 (N): H 6.530 6.530 8.152 -1.622 RESID 254 (K): HA 2.370 2.370 3.958 -1.588 RESID 254 (K): H 7.069 7.069 8.013 -0.944 RESID 255 (T): HA 4.607 4.607 4.615 -0.008 RESID 255 (T): H 7.365 7.365 7.652 -0.287 RESID 256 (T): HA 5.255 5.255 5.466 -0.211 RESID 256 (T): H 7.959 7.959 8.441 -0.482 RESID 257 (S): HA 4.517 4.517 4.765 -0.248 RESID 257 (S): H 9.219 9.219 8.488 0.731 RESID 258 (W): HA 5.062 5.062 4.495 0.567 RESID 258 (W): H 9.082 9.082 8.646 0.436 RESID 259 (L): HA 4.194 4.194 4.682 -0.488 RESID 259 (L): H 8.397 8.397 7.704 0.693 RESID 260 (D): HA 2.669 2.669 4.159 -1.490 RESID 260 (D): H 7.989 7.989 8.743 -0.754 RESID 261 (P): HA 3.639 3.639 4.350 -0.711 RESID 262 (R): HA 3.625 3.625 4.220 -0.595 RESID 262 (R): H 8.147 8.147 8.773 -0.626 RESID 263 (L): HA 3.991 3.991 4.301 -0.310 RESID 263 (L): H 7.075 7.075 7.537 -0.462 RESID 264 (D): HA 4.525 4.525 4.564 -0.039 RESID 264 (D): H 7.543 7.543 7.733 -0.190 N HA C CA CB H RESID 232 (L): ----- -0.659 ----- ----- ----- 0.262 RESID 233 (P): ----- -0.123 ----- ----- ----- ----- RESID 234 (D): ----- -0.316 ----- ----- ----- -0.170 RESID 235 (G): ----- ----- ----- ----- ----- 0.474 RESID 236 (W): ----- -0.005 ----- ----- ----- 0.135 RESID 237 (E): ----- -0.286 ----- ----- ----- 1.071 RESID 238 (Q): ----- 0.499 ----- ----- ----- 0.112 RESID 239 (A): ----- -0.335 ----- ----- ----- 0.066 RESID 240 (M): ----- 0.339 ----- ----- ----- -0.567 RESID 241 (T): ----- -0.192 ----- ----- ----- 0.481 RESID 242 (Q): ----- -0.216 ----- ----- ----- 0.665 RESID 243 (D): ----- 0.073 ----- ----- ----- -0.089 RESID 244 (G): ----- ----- ----- ----- ----- -0.225 RESID 245 (E): ----- -0.497 ----- ----- ----- -0.250 RESID 246 (I): ----- -0.895 ----- ----- ----- 0.035 RESID 247 (Y): ----- -0.586 ----- ----- ----- -0.358 RESID 248 (Y): ----- -0.089 ----- ----- ----- 0.002 RESID 249 (I): ----- -0.315 ----- ----- ----- 0.573 RESID 250 (N): ----- -1.325 ----- ----- ----- -0.164 RESID 251 (H): ----- -0.379 ----- ----- ----- -0.062 RESID 252 (K): ----- -0.402 ----- ----- ----- -0.405 RESID 253 (N): ----- -0.417 ----- ----- ----- -1.622 RESID 254 (K): ----- -1.588 ----- ----- ----- -0.944 RESID 255 (T): ----- -0.008 ----- ----- ----- -0.287 RESID 256 (T): ----- -0.211 ----- ----- ----- -0.482 RESID 257 (S): ----- -0.248 ----- ----- ----- 0.731 RESID 258 (W): ----- 0.567 ----- ----- ----- 0.436 RESID 259 (L): ----- -0.488 ----- ----- ----- 0.693 RESID 260 (D): ----- -1.490 ----- ----- ----- -0.754 RESID 261 (P): ----- -0.711 ----- ----- ----- ----- RESID 262 (R): ----- -0.595 ----- ----- ----- -0.626 RESID 263 (L): ----- -0.310 ----- ----- ----- -0.462 RESID 264 (D): ----- -0.039 ----- ----- ----- -0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.569 ppm Count: 36 Average Difference: 0.305 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 31 Average Difference: 0.062 +/- 0.560 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.723 -0.463 RESID 232 (L): HA 3.954 3.954 4.797 -0.843 RESID 232 (L): H 8.585 8.585 8.453 0.132 RESID 233 (P): HA 4.280 4.280 4.451 -0.171 RESID 234 (D): HA 4.218 4.218 4.496 -0.278 RESID 234 (D): H 8.308 8.308 8.647 -0.339 RESID 235 (G): H 8.677 8.677 8.149 0.528 RESID 236 (W): HA 5.777 5.777 5.850 -0.073 RESID 236 (W): H 7.733 7.733 7.669 0.064 RESID 237 (E): HA 4.540 4.540 4.762 -0.222 RESID 237 (E): H 9.389 9.389 8.255 1.135 RESID 238 (Q): HA 4.354 4.354 3.566 0.788 RESID 238 (Q): H 8.815 8.815 8.415 0.400 RESID 239 (A): HA 4.223 4.223 4.513 -0.290 RESID 239 (A): H 8.531 8.531 8.500 0.031 RESID 240 (M): HA 5.391 5.391 4.710 0.681 RESID 240 (M): H 7.854 7.854 8.328 -0.474 RESID 241 (T): HA 4.463 4.463 4.700 -0.237 RESID 241 (T): H 9.495 9.495 8.612 0.883 RESID 242 (Q): HA 3.975 3.975 4.152 -0.177 RESID 242 (Q): H 9.502 9.502 8.966 0.536 RESID 243 (D): HA 4.628 4.628 4.502 0.126 RESID 243 (D): H 7.529 7.529 7.599 -0.070 RESID 244 (G): H 7.824 7.824 7.929 -0.105 RESID 245 (E): HA 4.325 4.325 4.810 -0.485 RESID 245 (E): H 7.549 7.549 7.842 -0.293 RESID 246 (I): HA 4.465 4.465 5.103 -0.638 RESID 246 (I): H 8.593 8.593 8.553 0.040 RESID 247 (Y): HA 4.682 4.682 5.295 -0.613 RESID 247 (Y): H 8.413 8.413 8.911 -0.498 RESID 248 (Y): HA 4.998 4.998 5.320 -0.322 RESID 248 (Y): H 8.826 8.826 8.832 -0.006 RESID 249 (I): HA 4.144 4.144 4.420 -0.276 RESID 249 (I): H 9.279 9.279 8.589 0.690 RESID 250 (N): HA 3.802 3.802 5.016 -1.214 RESID 250 (N): H 8.348 8.348 8.371 -0.023 RESID 251 (H): HA 4.103 4.103 4.464 -0.361 RESID 251 (H): H 8.580 8.580 9.185 -0.605 RESID 252 (K): HA 3.849 3.849 4.255 -0.406 RESID 252 (K): H 7.959 7.959 8.229 -0.270 RESID 253 (N): HA 4.389 4.389 4.773 -0.384 RESID 253 (N): H 6.530 6.530 8.065 -1.535 RESID 254 (K): HA 2.370 2.370 4.058 -1.688 RESID 254 (K): H 7.069 7.069 8.089 -1.020 RESID 255 (T): HA 4.607 4.607 4.678 -0.071 RESID 255 (T): H 7.365 7.365 7.610 -0.245 RESID 256 (T): HA 5.255 5.255 5.423 -0.168 RESID 256 (T): H 7.959 7.959 8.428 -0.469 RESID 257 (S): HA 4.517 4.517 4.688 -0.171 RESID 257 (S): H 9.219 9.219 8.321 0.898 RESID 258 (W): HA 5.062 5.062 4.526 0.536 RESID 258 (W): H 9.082 9.082 8.659 0.423 RESID 259 (L): HA 4.194 4.194 4.609 -0.415 RESID 259 (L): H 8.397 8.397 7.534 0.863 RESID 260 (D): HA 2.669 2.669 4.002 -1.333 RESID 260 (D): H 7.989 7.989 8.600 -0.611 RESID 261 (P): HA 3.639 3.639 4.356 -0.717 RESID 262 (R): HA 3.625 3.625 4.263 -0.638 RESID 262 (R): H 8.147 8.147 9.030 -0.883 RESID 263 (L): HA 3.991 3.991 4.278 -0.287 RESID 263 (L): H 7.075 7.075 7.728 -0.653 RESID 264 (D): HA 4.525 4.525 4.551 -0.026 RESID 264 (D): H 7.543 7.543 7.762 -0.219 N HA C CA CB H RESID 232 (L): ----- -0.843 ----- ----- ----- 0.132 RESID 233 (P): ----- -0.171 ----- ----- ----- ----- RESID 234 (D): ----- -0.278 ----- ----- ----- -0.339 RESID 235 (G): ----- ----- ----- ----- ----- 0.528 RESID 236 (W): ----- -0.073 ----- ----- ----- 0.064 RESID 237 (E): ----- -0.222 ----- ----- ----- 1.135 RESID 238 (Q): ----- 0.788 ----- ----- ----- 0.400 RESID 239 (A): ----- -0.290 ----- ----- ----- 0.031 RESID 240 (M): ----- 0.681 ----- ----- ----- -0.474 RESID 241 (T): ----- -0.237 ----- ----- ----- 0.883 RESID 242 (Q): ----- -0.177 ----- ----- ----- 0.536 RESID 243 (D): ----- 0.126 ----- ----- ----- -0.070 RESID 244 (G): ----- ----- ----- ----- ----- -0.105 RESID 245 (E): ----- -0.485 ----- ----- ----- -0.293 RESID 246 (I): ----- -0.638 ----- ----- ----- 0.040 RESID 247 (Y): ----- -0.613 ----- ----- ----- -0.498 RESID 248 (Y): ----- -0.322 ----- ----- ----- -0.006 RESID 249 (I): ----- -0.276 ----- ----- ----- 0.690 RESID 250 (N): ----- -1.214 ----- ----- ----- -0.023 RESID 251 (H): ----- -0.361 ----- ----- ----- -0.605 RESID 252 (K): ----- -0.406 ----- ----- ----- -0.270 RESID 253 (N): ----- -0.384 ----- ----- ----- -1.535 RESID 254 (K): ----- -1.688 ----- ----- ----- -1.020 RESID 255 (T): ----- -0.071 ----- ----- ----- -0.245 RESID 256 (T): ----- -0.168 ----- ----- ----- -0.469 RESID 257 (S): ----- -0.171 ----- ----- ----- 0.898 RESID 258 (W): ----- 0.536 ----- ----- ----- 0.423 RESID 259 (L): ----- -0.415 ----- ----- ----- 0.863 RESID 260 (D): ----- -1.333 ----- ----- ----- -0.611 RESID 261 (P): ----- -0.717 ----- ----- ----- ----- RESID 262 (R): ----- -0.638 ----- ----- ----- -0.883 RESID 263 (L): ----- -0.287 ----- ----- ----- -0.653 RESID 264 (D): ----- -0.026 ----- ----- ----- -0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.573 ppm Count: 36 Average Difference: 0.283 +/- 0.505 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: 0.608 ppm Count: 31 Average Difference: 0.055 +/- 0.615 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.720 -0.460 RESID 232 (L): HA 3.954 3.954 4.756 -0.802 RESID 232 (L): H 8.585 8.585 8.428 0.158 RESID 233 (P): HA 4.280 4.280 4.447 -0.167 RESID 234 (D): HA 4.218 4.218 4.468 -0.250 RESID 234 (D): H 8.308 8.308 8.707 -0.399 RESID 235 (G): H 8.677 8.677 8.181 0.496 RESID 236 (W): HA 5.777 5.777 5.842 -0.065 RESID 236 (W): H 7.733 7.733 7.618 0.115 RESID 237 (E): HA 4.540 4.540 4.819 -0.279 RESID 237 (E): H 9.389 9.389 8.309 1.080 RESID 238 (Q): HA 4.354 4.354 3.835 0.519 RESID 238 (Q): H 8.815 8.815 8.559 0.256 RESID 239 (A): HA 4.223 4.223 4.574 -0.351 RESID 239 (A): H 8.531 8.531 8.544 -0.013 RESID 240 (M): HA 5.391 5.391 5.032 0.359 RESID 240 (M): H 7.854 7.854 8.490 -0.636 RESID 241 (T): HA 4.463 4.463 4.731 -0.268 RESID 241 (T): H 9.495 9.495 9.030 0.465 RESID 242 (Q): HA 3.975 3.975 4.197 -0.222 RESID 242 (Q): H 9.502 9.502 8.742 0.760 RESID 243 (D): HA 4.628 4.628 4.568 0.060 RESID 243 (D): H 7.529 7.529 7.785 -0.256 RESID 244 (G): H 7.824 7.824 8.104 -0.280 RESID 245 (E): HA 4.325 4.325 4.838 -0.513 RESID 245 (E): H 7.549 7.549 7.802 -0.253 RESID 246 (I): HA 4.465 4.465 5.219 -0.754 RESID 246 (I): H 8.593 8.593 8.584 0.009 RESID 247 (Y): HA 4.682 4.682 5.306 -0.624 RESID 247 (Y): H 8.413 8.413 8.681 -0.268 RESID 248 (Y): HA 4.998 4.998 5.103 -0.105 RESID 248 (Y): H 8.826 8.826 8.940 -0.114 RESID 249 (I): HA 4.144 4.144 4.460 -0.316 RESID 249 (I): H 9.279 9.279 8.545 0.734 RESID 250 (N): HA 3.802 3.802 5.066 -1.264 RESID 250 (N): H 8.348 8.348 8.743 -0.395 RESID 251 (H): HA 4.103 4.103 4.456 -0.353 RESID 251 (H): H 8.580 8.580 9.041 -0.461 RESID 252 (K): HA 3.849 3.849 4.332 -0.483 RESID 252 (K): H 7.959 7.959 8.434 -0.475 RESID 253 (N): HA 4.389 4.389 4.792 -0.403 RESID 253 (N): H 6.530 6.530 8.132 -1.602 RESID 254 (K): HA 2.370 2.370 4.057 -1.687 RESID 254 (K): H 7.069 7.069 8.222 -1.153 RESID 255 (T): HA 4.607 4.607 4.662 -0.055 RESID 255 (T): H 7.365 7.365 7.696 -0.331 RESID 256 (T): HA 5.255 5.255 5.476 -0.221 RESID 256 (T): H 7.959 7.959 8.419 -0.460 RESID 257 (S): HA 4.517 4.517 4.782 -0.265 RESID 257 (S): H 9.219 9.219 8.234 0.985 RESID 258 (W): HA 5.062 5.062 4.513 0.549 RESID 258 (W): H 9.082 9.082 8.901 0.181 RESID 259 (L): HA 4.194 4.194 4.719 -0.525 RESID 259 (L): H 8.397 8.397 7.935 0.462 RESID 260 (D): HA 2.669 2.669 3.879 -1.210 RESID 260 (D): H 7.989 7.989 8.535 -0.546 RESID 261 (P): HA 3.639 3.639 4.301 -0.662 RESID 262 (R): HA 3.625 3.625 4.262 -0.637 RESID 262 (R): H 8.147 8.147 8.373 -0.226 RESID 263 (L): HA 3.991 3.991 4.292 -0.301 RESID 263 (L): H 7.075 7.075 7.957 -0.882 RESID 264 (D): HA 4.525 4.525 4.521 0.004 RESID 264 (D): H 7.543 7.543 7.674 -0.131 N HA C CA CB H RESID 232 (L): ----- -0.802 ----- ----- ----- 0.158 RESID 233 (P): ----- -0.167 ----- ----- ----- ----- RESID 234 (D): ----- -0.250 ----- ----- ----- -0.399 RESID 235 (G): ----- ----- ----- ----- ----- 0.496 RESID 236 (W): ----- -0.065 ----- ----- ----- 0.115 RESID 237 (E): ----- -0.279 ----- ----- ----- 1.080 RESID 238 (Q): ----- 0.519 ----- ----- ----- 0.256 RESID 239 (A): ----- -0.351 ----- ----- ----- -0.013 RESID 240 (M): ----- 0.359 ----- ----- ----- -0.636 RESID 241 (T): ----- -0.268 ----- ----- ----- 0.465 RESID 242 (Q): ----- -0.222 ----- ----- ----- 0.760 RESID 243 (D): ----- 0.060 ----- ----- ----- -0.256 RESID 244 (G): ----- ----- ----- ----- ----- -0.280 RESID 245 (E): ----- -0.513 ----- ----- ----- -0.253 RESID 246 (I): ----- -0.754 ----- ----- ----- 0.009 RESID 247 (Y): ----- -0.624 ----- ----- ----- -0.268 RESID 248 (Y): ----- -0.105 ----- ----- ----- -0.114 RESID 249 (I): ----- -0.316 ----- ----- ----- 0.734 RESID 250 (N): ----- -1.264 ----- ----- ----- -0.395 RESID 251 (H): ----- -0.353 ----- ----- ----- -0.461 RESID 252 (K): ----- -0.483 ----- ----- ----- -0.475 RESID 253 (N): ----- -0.403 ----- ----- ----- -1.602 RESID 254 (K): ----- -1.687 ----- ----- ----- -1.153 RESID 255 (T): ----- -0.055 ----- ----- ----- -0.331 RESID 256 (T): ----- -0.221 ----- ----- ----- -0.460 RESID 257 (S): ----- -0.265 ----- ----- ----- 0.985 RESID 258 (W): ----- 0.549 ----- ----- ----- 0.181 RESID 259 (L): ----- -0.525 ----- ----- ----- 0.462 RESID 260 (D): ----- -1.210 ----- ----- ----- -0.546 RESID 261 (P): ----- -0.662 ----- ----- ----- ----- RESID 262 (R): ----- -0.637 ----- ----- ----- -0.226 RESID 263 (L): ----- -0.301 ----- ----- ----- -0.882 RESID 264 (D): ----- 0.004 ----- ----- ----- -0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 36 Average Difference: 0.310 +/- 0.472 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: 0.592 ppm Count: 31 Average Difference: 0.103 +/- 0.593 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.667 -0.407 RESID 232 (L): HA 3.954 3.954 4.590 -0.636 RESID 232 (L): H 8.585 8.585 8.447 0.138 RESID 233 (P): HA 4.280 4.280 4.349 -0.069 RESID 234 (D): HA 4.218 4.218 4.478 -0.260 RESID 234 (D): H 8.308 8.308 8.512 -0.204 RESID 235 (G): H 8.677 8.677 8.186 0.491 RESID 236 (W): HA 5.777 5.777 5.694 0.083 RESID 236 (W): H 7.733 7.733 7.594 0.139 RESID 237 (E): HA 4.540 4.540 4.802 -0.262 RESID 237 (E): H 9.389 9.389 8.473 0.916 RESID 238 (Q): HA 4.354 4.354 3.874 0.480 RESID 238 (Q): H 8.815 8.815 8.521 0.294 RESID 239 (A): HA 4.223 4.223 4.601 -0.378 RESID 239 (A): H 8.531 8.531 8.652 -0.121 RESID 240 (M): HA 5.391 5.391 4.718 0.673 RESID 240 (M): H 7.854 7.854 8.422 -0.568 RESID 241 (T): HA 4.463 4.463 4.699 -0.236 RESID 241 (T): H 9.495 9.495 8.680 0.815 RESID 242 (Q): HA 3.975 3.975 4.183 -0.208 RESID 242 (Q): H 9.502 9.502 8.761 0.741 RESID 243 (D): HA 4.628 4.628 4.466 0.162 RESID 243 (D): H 7.529 7.529 8.046 -0.517 RESID 244 (G): H 7.824 7.824 7.970 -0.146 RESID 245 (E): HA 4.325 4.325 4.858 -0.533 RESID 245 (E): H 7.549 7.549 7.809 -0.260 RESID 246 (I): HA 4.465 4.465 5.115 -0.650 RESID 246 (I): H 8.593 8.593 8.673 -0.080 RESID 247 (Y): HA 4.682 4.682 5.252 -0.570 RESID 247 (Y): H 8.413 8.413 8.753 -0.340 RESID 248 (Y): HA 4.998 4.998 4.986 0.012 RESID 248 (Y): H 8.826 8.826 8.757 0.069 RESID 249 (I): HA 4.144 4.144 4.555 -0.411 RESID 249 (I): H 9.279 9.279 8.573 0.706 RESID 250 (N): HA 3.802 3.802 5.148 -1.346 RESID 250 (N): H 8.348 8.348 8.934 -0.586 RESID 251 (H): HA 4.103 4.103 4.506 -0.403 RESID 251 (H): H 8.580 8.580 8.641 -0.061 RESID 252 (K): HA 3.849 3.849 4.243 -0.394 RESID 252 (K): H 7.959 7.959 8.554 -0.595 RESID 253 (N): HA 4.389 4.389 4.769 -0.380 RESID 253 (N): H 6.530 6.530 8.258 -1.728 RESID 254 (K): HA 2.370 2.370 4.003 -1.633 RESID 254 (K): H 7.069 7.069 8.066 -0.997 RESID 255 (T): HA 4.607 4.607 4.711 -0.104 RESID 255 (T): H 7.365 7.365 7.555 -0.190 RESID 256 (T): HA 5.255 5.255 5.432 -0.177 RESID 256 (T): H 7.959 7.959 8.481 -0.522 RESID 257 (S): HA 4.517 4.517 4.710 -0.193 RESID 257 (S): H 9.219 9.219 8.539 0.680 RESID 258 (W): HA 5.062 5.062 4.475 0.587 RESID 258 (W): H 9.082 9.082 8.679 0.403 RESID 259 (L): HA 4.194 4.194 4.681 -0.487 RESID 259 (L): H 8.397 8.397 7.712 0.685 RESID 260 (D): HA 2.669 2.669 4.224 -1.555 RESID 260 (D): H 7.989 7.989 8.726 -0.737 RESID 261 (P): HA 3.639 3.639 4.423 -0.784 RESID 262 (R): HA 3.625 3.625 4.243 -0.618 RESID 262 (R): H 8.147 8.147 8.732 -0.585 RESID 263 (L): HA 3.991 3.991 4.327 -0.336 RESID 263 (L): H 7.075 7.075 7.681 -0.606 RESID 264 (D): HA 4.525 4.525 4.512 0.013 RESID 264 (D): H 7.543 7.543 7.625 -0.082 N HA C CA CB H RESID 232 (L): ----- -0.636 ----- ----- ----- 0.138 RESID 233 (P): ----- -0.069 ----- ----- ----- ----- RESID 234 (D): ----- -0.260 ----- ----- ----- -0.204 RESID 235 (G): ----- ----- ----- ----- ----- 0.491 RESID 236 (W): ----- 0.083 ----- ----- ----- 0.139 RESID 237 (E): ----- -0.262 ----- ----- ----- 0.916 RESID 238 (Q): ----- 0.480 ----- ----- ----- 0.294 RESID 239 (A): ----- -0.378 ----- ----- ----- -0.121 RESID 240 (M): ----- 0.673 ----- ----- ----- -0.568 RESID 241 (T): ----- -0.236 ----- ----- ----- 0.815 RESID 242 (Q): ----- -0.208 ----- ----- ----- 0.741 RESID 243 (D): ----- 0.162 ----- ----- ----- -0.517 RESID 244 (G): ----- ----- ----- ----- ----- -0.146 RESID 245 (E): ----- -0.533 ----- ----- ----- -0.260 RESID 246 (I): ----- -0.650 ----- ----- ----- -0.080 RESID 247 (Y): ----- -0.570 ----- ----- ----- -0.340 RESID 248 (Y): ----- 0.012 ----- ----- ----- 0.069 RESID 249 (I): ----- -0.411 ----- ----- ----- 0.706 RESID 250 (N): ----- -1.346 ----- ----- ----- -0.586 RESID 251 (H): ----- -0.403 ----- ----- ----- -0.061 RESID 252 (K): ----- -0.394 ----- ----- ----- -0.595 RESID 253 (N): ----- -0.380 ----- ----- ----- -1.728 RESID 254 (K): ----- -1.633 ----- ----- ----- -0.997 RESID 255 (T): ----- -0.104 ----- ----- ----- -0.190 RESID 256 (T): ----- -0.177 ----- ----- ----- -0.522 RESID 257 (S): ----- -0.193 ----- ----- ----- 0.680 RESID 258 (W): ----- 0.587 ----- ----- ----- 0.403 RESID 259 (L): ----- -0.487 ----- ----- ----- 0.685 RESID 260 (D): ----- -1.555 ----- ----- ----- -0.737 RESID 261 (P): ----- -0.784 ----- ----- ----- ----- RESID 262 (R): ----- -0.618 ----- ----- ----- -0.585 RESID 263 (L): ----- -0.336 ----- ----- ----- -0.606 RESID 264 (D): ----- 0.013 ----- ----- ----- -0.082 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.582 ppm Count: 36 Average Difference: 0.290 +/- 0.511 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 31 Average Difference: 0.092 +/- 0.602 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.594 -0.334 RESID 232 (L): HA 3.954 3.954 4.893 -0.939 RESID 232 (L): H 8.585 8.585 8.340 0.245 RESID 233 (P): HA 4.280 4.280 4.355 -0.075 RESID 234 (D): HA 4.218 4.218 4.506 -0.288 RESID 234 (D): H 8.308 8.308 8.819 -0.511 RESID 235 (G): H 8.677 8.677 8.359 0.318 RESID 236 (W): HA 5.777 5.777 5.886 -0.109 RESID 236 (W): H 7.733 7.733 7.714 0.019 RESID 237 (E): HA 4.540 4.540 4.781 -0.241 RESID 237 (E): H 9.389 9.389 8.266 1.123 RESID 238 (Q): HA 4.354 4.354 4.067 0.287 RESID 238 (Q): H 8.815 8.815 8.599 0.216 RESID 239 (A): HA 4.223 4.223 4.544 -0.321 RESID 239 (A): H 8.531 8.531 8.385 0.146 RESID 240 (M): HA 5.391 5.391 4.916 0.475 RESID 240 (M): H 7.854 7.854 8.535 -0.681 RESID 241 (T): HA 4.463 4.463 4.793 -0.330 RESID 241 (T): H 9.495 9.495 8.897 0.598 RESID 242 (Q): HA 3.975 3.975 4.134 -0.159 RESID 242 (Q): H 9.502 9.502 8.933 0.569 RESID 243 (D): HA 4.628 4.628 4.491 0.137 RESID 243 (D): H 7.529 7.529 7.800 -0.271 RESID 244 (G): H 7.824 7.824 8.002 -0.178 RESID 245 (E): HA 4.325 4.325 4.621 -0.296 RESID 245 (E): H 7.549 7.549 7.843 -0.294 RESID 246 (I): HA 4.465 4.465 5.262 -0.797 RESID 246 (I): H 8.593 8.593 8.521 0.072 RESID 247 (Y): HA 4.682 4.682 4.986 -0.304 RESID 247 (Y): H 8.413 8.413 8.870 -0.457 RESID 248 (Y): HA 4.998 4.998 4.995 0.003 RESID 248 (Y): H 8.826 8.826 8.744 0.082 RESID 249 (I): HA 4.144 4.144 4.406 -0.262 RESID 249 (I): H 9.279 9.279 8.524 0.755 RESID 250 (N): HA 3.802 3.802 5.082 -1.280 RESID 250 (N): H 8.348 8.348 8.679 -0.331 RESID 251 (H): HA 4.103 4.103 4.580 -0.477 RESID 251 (H): H 8.580 8.580 9.199 -0.619 RESID 252 (K): HA 3.849 3.849 4.212 -0.363 RESID 252 (K): H 7.959 7.959 7.925 0.034 RESID 253 (N): HA 4.389 4.389 4.831 -0.442 RESID 253 (N): H 6.530 6.530 8.510 -1.980 RESID 254 (K): HA 2.370 2.370 3.981 -1.611 RESID 254 (K): H 7.069 7.069 7.912 -0.844 RESID 255 (T): HA 4.607 4.607 4.622 -0.015 RESID 255 (T): H 7.365 7.365 7.634 -0.269 RESID 256 (T): HA 5.255 5.255 5.608 -0.353 RESID 256 (T): H 7.959 7.959 8.395 -0.436 RESID 257 (S): HA 4.517 4.517 4.762 -0.245 RESID 257 (S): H 9.219 9.219 8.546 0.673 RESID 258 (W): HA 5.062 5.062 4.641 0.421 RESID 258 (W): H 9.082 9.082 8.591 0.491 RESID 259 (L): HA 4.194 4.194 4.606 -0.412 RESID 259 (L): H 8.397 8.397 7.600 0.797 RESID 260 (D): HA 2.669 2.669 4.337 -1.668 RESID 260 (D): H 7.989 7.989 8.516 -0.527 RESID 261 (P): HA 3.639 3.639 4.294 -0.655 RESID 262 (R): HA 3.625 3.625 4.229 -0.604 RESID 262 (R): H 8.147 8.147 7.956 0.191 RESID 263 (L): HA 3.991 3.991 4.298 -0.307 RESID 263 (L): H 7.075 7.075 8.008 -0.933 RESID 264 (D): HA 4.525 4.525 4.503 0.022 RESID 264 (D): H 7.543 7.543 7.621 -0.078 N HA C CA CB H RESID 232 (L): ----- -0.939 ----- ----- ----- 0.245 RESID 233 (P): ----- -0.075 ----- ----- ----- ----- RESID 234 (D): ----- -0.288 ----- ----- ----- -0.511 RESID 235 (G): ----- ----- ----- ----- ----- 0.318 RESID 236 (W): ----- -0.109 ----- ----- ----- 0.019 RESID 237 (E): ----- -0.241 ----- ----- ----- 1.123 RESID 238 (Q): ----- 0.287 ----- ----- ----- 0.216 RESID 239 (A): ----- -0.321 ----- ----- ----- 0.146 RESID 240 (M): ----- 0.475 ----- ----- ----- -0.681 RESID 241 (T): ----- -0.330 ----- ----- ----- 0.598 RESID 242 (Q): ----- -0.159 ----- ----- ----- 0.569 RESID 243 (D): ----- 0.137 ----- ----- ----- -0.271 RESID 244 (G): ----- ----- ----- ----- ----- -0.178 RESID 245 (E): ----- -0.296 ----- ----- ----- -0.294 RESID 246 (I): ----- -0.797 ----- ----- ----- 0.072 RESID 247 (Y): ----- -0.304 ----- ----- ----- -0.457 RESID 248 (Y): ----- 0.003 ----- ----- ----- 0.082 RESID 249 (I): ----- -0.262 ----- ----- ----- 0.755 RESID 250 (N): ----- -1.280 ----- ----- ----- -0.331 RESID 251 (H): ----- -0.477 ----- ----- ----- -0.619 RESID 252 (K): ----- -0.363 ----- ----- ----- 0.034 RESID 253 (N): ----- -0.442 ----- ----- ----- -1.980 RESID 254 (K): ----- -1.611 ----- ----- ----- -0.844 RESID 255 (T): ----- -0.015 ----- ----- ----- -0.269 RESID 256 (T): ----- -0.353 ----- ----- ----- -0.436 RESID 257 (S): ----- -0.245 ----- ----- ----- 0.673 RESID 258 (W): ----- 0.421 ----- ----- ----- 0.491 RESID 259 (L): ----- -0.412 ----- ----- ----- 0.797 RESID 260 (D): ----- -1.668 ----- ----- ----- -0.527 RESID 261 (P): ----- -0.655 ----- ----- ----- ----- RESID 262 (R): ----- -0.604 ----- ----- ----- 0.191 RESID 263 (L): ----- -0.307 ----- ----- ----- -0.933 RESID 264 (D): ----- 0.022 ----- ----- ----- -0.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.572 ppm Count: 36 Average Difference: 0.311 +/- 0.486 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: 0.617 ppm Count: 31 Average Difference: 0.067 +/- 0.623 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.684 -0.424 RESID 232 (L): HA 3.954 3.954 4.676 -0.722 RESID 232 (L): H 8.585 8.585 8.500 0.085 RESID 233 (P): HA 4.280 4.280 4.424 -0.144 RESID 234 (D): HA 4.218 4.218 4.542 -0.324 RESID 234 (D): H 8.308 8.308 8.553 -0.245 RESID 235 (G): H 8.677 8.677 8.231 0.446 RESID 236 (W): HA 5.777 5.777 5.767 0.010 RESID 236 (W): H 7.733 7.733 7.608 0.125 RESID 237 (E): HA 4.540 4.540 4.805 -0.265 RESID 237 (E): H 9.389 9.389 8.604 0.785 RESID 238 (Q): HA 4.354 4.354 3.593 0.761 RESID 238 (Q): H 8.815 8.815 8.456 0.359 RESID 239 (A): HA 4.223 4.223 4.471 -0.248 RESID 239 (A): H 8.531 8.531 8.556 -0.025 RESID 240 (M): HA 5.391 5.391 4.754 0.637 RESID 240 (M): H 7.854 7.854 8.292 -0.438 RESID 241 (T): HA 4.463 4.463 4.596 -0.133 RESID 241 (T): H 9.495 9.495 8.770 0.725 RESID 242 (Q): HA 3.975 3.975 4.189 -0.214 RESID 242 (Q): H 9.502 9.502 8.914 0.588 RESID 243 (D): HA 4.628 4.628 4.564 0.064 RESID 243 (D): H 7.529 7.529 7.942 -0.413 RESID 244 (G): H 7.824 7.824 7.860 -0.036 RESID 245 (E): HA 4.325 4.325 4.831 -0.506 RESID 245 (E): H 7.549 7.549 7.887 -0.338 RESID 246 (I): HA 4.465 4.465 5.141 -0.676 RESID 246 (I): H 8.593 8.593 8.585 0.008 RESID 247 (Y): HA 4.682 4.682 5.356 -0.674 RESID 247 (Y): H 8.413 8.413 8.850 -0.437 RESID 248 (Y): HA 4.998 4.998 5.105 -0.107 RESID 248 (Y): H 8.826 8.826 9.119 -0.293 RESID 249 (I): HA 4.144 4.144 4.467 -0.323 RESID 249 (I): H 9.279 9.279 8.465 0.814 RESID 250 (N): HA 3.802 3.802 5.120 -1.318 RESID 250 (N): H 8.348 8.348 8.642 -0.294 RESID 251 (H): HA 4.103 4.103 4.473 -0.370 RESID 251 (H): H 8.580 8.580 9.093 -0.513 RESID 252 (K): HA 3.849 3.849 4.288 -0.439 RESID 252 (K): H 7.959 7.959 8.421 -0.462 RESID 253 (N): HA 4.389 4.389 4.758 -0.369 RESID 253 (N): H 6.530 6.530 8.564 -2.034 RESID 254 (K): HA 2.370 2.370 3.994 -1.624 RESID 254 (K): H 7.069 7.069 7.796 -0.727 RESID 255 (T): HA 4.607 4.607 4.674 -0.067 RESID 255 (T): H 7.365 7.365 7.620 -0.255 RESID 256 (T): HA 5.255 5.255 5.191 0.064 RESID 256 (T): H 7.959 7.959 8.467 -0.508 RESID 257 (S): HA 4.517 4.517 4.747 -0.230 RESID 257 (S): H 9.219 9.219 8.585 0.634 RESID 258 (W): HA 5.062 5.062 4.612 0.450 RESID 258 (W): H 9.082 9.082 8.691 0.391 RESID 259 (L): HA 4.194 4.194 4.811 -0.617 RESID 259 (L): H 8.397 8.397 8.039 0.358 RESID 260 (D): HA 2.669 2.669 3.943 -1.274 RESID 260 (D): H 7.989 7.989 8.646 -0.657 RESID 261 (P): HA 3.639 3.639 4.328 -0.689 RESID 262 (R): HA 3.625 3.625 4.227 -0.602 RESID 262 (R): H 8.147 8.147 9.071 -0.924 RESID 263 (L): HA 3.991 3.991 4.307 -0.316 RESID 263 (L): H 7.075 7.075 7.748 -0.673 RESID 264 (D): HA 4.525 4.525 4.546 -0.021 RESID 264 (D): H 7.543 7.543 7.599 -0.056 N HA C CA CB H RESID 232 (L): ----- -0.722 ----- ----- ----- 0.085 RESID 233 (P): ----- -0.144 ----- ----- ----- ----- RESID 234 (D): ----- -0.324 ----- ----- ----- -0.245 RESID 235 (G): ----- ----- ----- ----- ----- 0.446 RESID 236 (W): ----- 0.010 ----- ----- ----- 0.125 RESID 237 (E): ----- -0.265 ----- ----- ----- 0.785 RESID 238 (Q): ----- 0.761 ----- ----- ----- 0.359 RESID 239 (A): ----- -0.248 ----- ----- ----- -0.025 RESID 240 (M): ----- 0.637 ----- ----- ----- -0.438 RESID 241 (T): ----- -0.133 ----- ----- ----- 0.725 RESID 242 (Q): ----- -0.214 ----- ----- ----- 0.588 RESID 243 (D): ----- 0.064 ----- ----- ----- -0.413 RESID 244 (G): ----- ----- ----- ----- ----- -0.036 RESID 245 (E): ----- -0.506 ----- ----- ----- -0.338 RESID 246 (I): ----- -0.676 ----- ----- ----- 0.008 RESID 247 (Y): ----- -0.674 ----- ----- ----- -0.437 RESID 248 (Y): ----- -0.107 ----- ----- ----- -0.293 RESID 249 (I): ----- -0.323 ----- ----- ----- 0.814 RESID 250 (N): ----- -1.318 ----- ----- ----- -0.294 RESID 251 (H): ----- -0.370 ----- ----- ----- -0.513 RESID 252 (K): ----- -0.439 ----- ----- ----- -0.462 RESID 253 (N): ----- -0.369 ----- ----- ----- -2.034 RESID 254 (K): ----- -1.624 ----- ----- ----- -0.727 RESID 255 (T): ----- -0.067 ----- ----- ----- -0.255 RESID 256 (T): ----- 0.064 ----- ----- ----- -0.508 RESID 257 (S): ----- -0.230 ----- ----- ----- 0.634 RESID 258 (W): ----- 0.450 ----- ----- ----- 0.391 RESID 259 (L): ----- -0.617 ----- ----- ----- 0.358 RESID 260 (D): ----- -1.274 ----- ----- ----- -0.657 RESID 261 (P): ----- -0.689 ----- ----- ----- ----- RESID 262 (R): ----- -0.602 ----- ----- ----- -0.924 RESID 263 (L): ----- -0.316 ----- ----- ----- -0.673 RESID 264 (D): ----- -0.021 ----- ----- ----- -0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.565 ppm Count: 36 Average Difference: 0.282 +/- 0.497 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: 31 Average Difference: 0.129 +/- 0.599 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.634 -0.374 RESID 232 (L): HA 3.954 3.954 4.336 -0.382 RESID 232 (L): H 8.585 8.585 8.295 0.290 RESID 233 (P): HA 4.280 4.280 4.392 -0.112 RESID 234 (D): HA 4.218 4.218 4.498 -0.280 RESID 234 (D): H 8.308 8.308 8.554 -0.246 RESID 235 (G): H 8.677 8.677 8.137 0.540 RESID 236 (W): HA 5.777 5.777 5.801 -0.024 RESID 236 (W): H 7.733 7.733 7.621 0.112 RESID 237 (E): HA 4.540 4.540 4.749 -0.209 RESID 237 (E): H 9.389 9.389 8.352 1.037 RESID 238 (Q): HA 4.354 4.354 3.786 0.568 RESID 238 (Q): H 8.815 8.815 8.577 0.238 RESID 239 (A): HA 4.223 4.223 4.482 -0.259 RESID 239 (A): H 8.531 8.531 8.541 -0.010 RESID 240 (M): HA 5.391 5.391 4.720 0.671 RESID 240 (M): H 7.854 7.854 8.324 -0.470 RESID 241 (T): HA 4.463 4.463 4.790 -0.327 RESID 241 (T): H 9.495 9.495 8.775 0.720 RESID 242 (Q): HA 3.975 3.975 4.170 -0.195 RESID 242 (Q): H 9.502 9.502 8.897 0.605 RESID 243 (D): HA 4.628 4.628 4.530 0.098 RESID 243 (D): H 7.529 7.529 7.606 -0.077 RESID 244 (G): H 7.824 7.824 7.937 -0.113 RESID 245 (E): HA 4.325 4.325 4.813 -0.488 RESID 245 (E): H 7.549 7.549 7.810 -0.261 RESID 246 (I): HA 4.465 4.465 5.142 -0.677 RESID 246 (I): H 8.593 8.593 8.544 0.049 RESID 247 (Y): HA 4.682 4.682 5.131 -0.449 RESID 247 (Y): H 8.413 8.413 8.713 -0.300 RESID 248 (Y): HA 4.998 4.998 5.089 -0.091 RESID 248 (Y): H 8.826 8.826 8.804 0.022 RESID 249 (I): HA 4.144 4.144 4.393 -0.249 RESID 249 (I): H 9.279 9.279 8.704 0.575 RESID 250 (N): HA 3.802 3.802 4.982 -1.180 RESID 250 (N): H 8.348 8.348 8.376 -0.028 RESID 251 (H): HA 4.103 4.103 4.495 -0.392 RESID 251 (H): H 8.580 8.580 9.115 -0.535 RESID 252 (K): HA 3.849 3.849 4.270 -0.421 RESID 252 (K): H 7.959 7.959 8.277 -0.318 RESID 253 (N): HA 4.389 4.389 4.728 -0.339 RESID 253 (N): H 6.530 6.530 8.202 -1.672 RESID 254 (K): HA 2.370 2.370 3.965 -1.595 RESID 254 (K): H 7.069 7.069 7.973 -0.904 RESID 255 (T): HA 4.607 4.607 4.628 -0.021 RESID 255 (T): H 7.365 7.365 7.694 -0.329 RESID 256 (T): HA 5.255 5.255 5.608 -0.353 RESID 256 (T): H 7.959 7.959 8.420 -0.461 RESID 257 (S): HA 4.517 4.517 4.679 -0.162 RESID 257 (S): H 9.219 9.219 8.376 0.843 RESID 258 (W): HA 5.062 5.062 4.580 0.482 RESID 258 (W): H 9.082 9.082 8.645 0.437 RESID 259 (L): HA 4.194 4.194 4.636 -0.442 RESID 259 (L): H 8.397 8.397 7.650 0.747 RESID 260 (D): HA 2.669 2.669 4.227 -1.558 RESID 260 (D): H 7.989 7.989 8.784 -0.795 RESID 261 (P): HA 3.639 3.639 4.461 -0.822 RESID 262 (R): HA 3.625 3.625 4.246 -0.621 RESID 262 (R): H 8.147 8.147 8.790 -0.643 RESID 263 (L): HA 3.991 3.991 4.262 -0.271 RESID 263 (L): H 7.075 7.075 7.730 -0.655 RESID 264 (D): HA 4.525 4.525 4.543 -0.018 RESID 264 (D): H 7.543 7.543 7.718 -0.175 N HA C CA CB H RESID 232 (L): ----- -0.382 ----- ----- ----- 0.290 RESID 233 (P): ----- -0.112 ----- ----- ----- ----- RESID 234 (D): ----- -0.280 ----- ----- ----- -0.246 RESID 235 (G): ----- ----- ----- ----- ----- 0.540 RESID 236 (W): ----- -0.024 ----- ----- ----- 0.112 RESID 237 (E): ----- -0.209 ----- ----- ----- 1.037 RESID 238 (Q): ----- 0.568 ----- ----- ----- 0.238 RESID 239 (A): ----- -0.259 ----- ----- ----- -0.010 RESID 240 (M): ----- 0.671 ----- ----- ----- -0.470 RESID 241 (T): ----- -0.327 ----- ----- ----- 0.720 RESID 242 (Q): ----- -0.195 ----- ----- ----- 0.605 RESID 243 (D): ----- 0.098 ----- ----- ----- -0.077 RESID 244 (G): ----- ----- ----- ----- ----- -0.113 RESID 245 (E): ----- -0.488 ----- ----- ----- -0.261 RESID 246 (I): ----- -0.677 ----- ----- ----- 0.049 RESID 247 (Y): ----- -0.449 ----- ----- ----- -0.300 RESID 248 (Y): ----- -0.091 ----- ----- ----- 0.022 RESID 249 (I): ----- -0.249 ----- ----- ----- 0.575 RESID 250 (N): ----- -1.180 ----- ----- ----- -0.028 RESID 251 (H): ----- -0.392 ----- ----- ----- -0.535 RESID 252 (K): ----- -0.421 ----- ----- ----- -0.318 RESID 253 (N): ----- -0.339 ----- ----- ----- -1.672 RESID 254 (K): ----- -1.595 ----- ----- ----- -0.904 RESID 255 (T): ----- -0.021 ----- ----- ----- -0.329 RESID 256 (T): ----- -0.353 ----- ----- ----- -0.461 RESID 257 (S): ----- -0.162 ----- ----- ----- 0.843 RESID 258 (W): ----- 0.482 ----- ----- ----- 0.437 RESID 259 (L): ----- -0.442 ----- ----- ----- 0.747 RESID 260 (D): ----- -1.558 ----- ----- ----- -0.795 RESID 261 (P): ----- -0.822 ----- ----- ----- ----- RESID 262 (R): ----- -0.621 ----- ----- ----- -0.643 RESID 263 (L): ----- -0.271 ----- ----- ----- -0.655 RESID 264 (D): ----- -0.018 ----- ----- ----- -0.175 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.555 ppm Count: 36 Average Difference: 0.273 +/- 0.490 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: 0.581 ppm Count: 31 Average Difference: 0.057 +/- 0.588 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.580 -0.320 RESID 232 (L): HA 3.954 3.954 4.591 -0.637 RESID 232 (L): H 8.585 8.585 8.517 0.068 RESID 233 (P): HA 4.280 4.280 4.401 -0.121 RESID 234 (D): HA 4.218 4.218 4.542 -0.324 RESID 234 (D): H 8.308 8.308 8.550 -0.242 RESID 235 (G): H 8.677 8.677 8.240 0.437 RESID 236 (W): HA 5.777 5.777 5.757 0.020 RESID 236 (W): H 7.733 7.733 7.717 0.016 RESID 237 (E): HA 4.540 4.540 4.691 -0.151 RESID 237 (E): H 9.389 9.389 8.411 0.978 RESID 238 (Q): HA 4.354 4.354 3.617 0.737 RESID 238 (Q): H 8.815 8.815 8.384 0.431 RESID 239 (A): HA 4.223 4.223 4.636 -0.413 RESID 239 (A): H 8.531 8.531 8.591 -0.060 RESID 240 (M): HA 5.391 5.391 4.761 0.630 RESID 240 (M): H 7.854 7.854 8.494 -0.640 RESID 241 (T): HA 4.463 4.463 4.811 -0.348 RESID 241 (T): H 9.495 9.495 8.792 0.703 RESID 242 (Q): HA 3.975 3.975 4.192 -0.217 RESID 242 (Q): H 9.502 9.502 8.864 0.638 RESID 243 (D): HA 4.628 4.628 4.534 0.094 RESID 243 (D): H 7.529 7.529 7.594 -0.065 RESID 244 (G): H 7.824 7.824 7.833 -0.009 RESID 245 (E): HA 4.325 4.325 4.882 -0.557 RESID 245 (E): H 7.549 7.549 7.866 -0.317 RESID 246 (I): HA 4.465 4.465 5.265 -0.800 RESID 246 (I): H 8.593 8.593 8.523 0.070 RESID 247 (Y): HA 4.682 4.682 5.244 -0.562 RESID 247 (Y): H 8.413 8.413 8.848 -0.435 RESID 248 (Y): HA 4.998 4.998 5.015 -0.017 RESID 248 (Y): H 8.826 8.826 8.904 -0.078 RESID 249 (I): HA 4.144 4.144 4.501 -0.357 RESID 249 (I): H 9.279 9.279 8.284 0.995 RESID 250 (N): HA 3.802 3.802 5.057 -1.255 RESID 250 (N): H 8.348 8.348 8.766 -0.418 RESID 251 (H): HA 4.103 4.103 4.493 -0.390 RESID 251 (H): H 8.580 8.580 9.031 -0.451 RESID 252 (K): HA 3.849 3.849 4.297 -0.448 RESID 252 (K): H 7.959 7.959 8.222 -0.263 RESID 253 (N): HA 4.389 4.389 4.729 -0.340 RESID 253 (N): H 6.530 6.530 8.494 -1.964 RESID 254 (K): HA 2.370 2.370 3.984 -1.614 RESID 254 (K): H 7.069 7.069 7.888 -0.819 RESID 255 (T): HA 4.607 4.607 4.601 0.006 RESID 255 (T): H 7.365 7.365 7.578 -0.213 RESID 256 (T): HA 5.255 5.255 5.461 -0.206 RESID 256 (T): H 7.959 7.959 8.440 -0.481 RESID 257 (S): HA 4.517 4.517 4.701 -0.184 RESID 257 (S): H 9.219 9.219 8.545 0.674 RESID 258 (W): HA 5.062 5.062 4.522 0.540 RESID 258 (W): H 9.082 9.082 8.670 0.412 RESID 259 (L): HA 4.194 4.194 4.649 -0.455 RESID 259 (L): H 8.397 8.397 7.551 0.846 RESID 260 (D): HA 2.669 2.669 3.945 -1.276 RESID 260 (D): H 7.989 7.989 8.668 -0.679 RESID 261 (P): HA 3.639 3.639 4.420 -0.781 RESID 262 (R): HA 3.625 3.625 4.192 -0.567 RESID 262 (R): H 8.147 8.147 9.043 -0.896 RESID 263 (L): HA 3.991 3.991 4.298 -0.307 RESID 263 (L): H 7.075 7.075 7.654 -0.579 RESID 264 (D): HA 4.525 4.525 4.498 0.027 RESID 264 (D): H 7.543 7.543 7.788 -0.245 N HA C CA CB H RESID 232 (L): ----- -0.637 ----- ----- ----- 0.068 RESID 233 (P): ----- -0.121 ----- ----- ----- ----- RESID 234 (D): ----- -0.324 ----- ----- ----- -0.242 RESID 235 (G): ----- ----- ----- ----- ----- 0.437 RESID 236 (W): ----- 0.020 ----- ----- ----- 0.016 RESID 237 (E): ----- -0.151 ----- ----- ----- 0.978 RESID 238 (Q): ----- 0.737 ----- ----- ----- 0.431 RESID 239 (A): ----- -0.413 ----- ----- ----- -0.060 RESID 240 (M): ----- 0.630 ----- ----- ----- -0.640 RESID 241 (T): ----- -0.348 ----- ----- ----- 0.703 RESID 242 (Q): ----- -0.217 ----- ----- ----- 0.638 RESID 243 (D): ----- 0.094 ----- ----- ----- -0.065 RESID 244 (G): ----- ----- ----- ----- ----- -0.009 RESID 245 (E): ----- -0.557 ----- ----- ----- -0.317 RESID 246 (I): ----- -0.800 ----- ----- ----- 0.070 RESID 247 (Y): ----- -0.562 ----- ----- ----- -0.435 RESID 248 (Y): ----- -0.017 ----- ----- ----- -0.078 RESID 249 (I): ----- -0.357 ----- ----- ----- 0.995 RESID 250 (N): ----- -1.255 ----- ----- ----- -0.418 RESID 251 (H): ----- -0.390 ----- ----- ----- -0.451 RESID 252 (K): ----- -0.448 ----- ----- ----- -0.263 RESID 253 (N): ----- -0.340 ----- ----- ----- -1.964 RESID 254 (K): ----- -1.614 ----- ----- ----- -0.819 RESID 255 (T): ----- 0.006 ----- ----- ----- -0.213 RESID 256 (T): ----- -0.206 ----- ----- ----- -0.481 RESID 257 (S): ----- -0.184 ----- ----- ----- 0.674 RESID 258 (W): ----- 0.540 ----- ----- ----- 0.412 RESID 259 (L): ----- -0.455 ----- ----- ----- 0.846 RESID 260 (D): ----- -1.276 ----- ----- ----- -0.679 RESID 261 (P): ----- -0.781 ----- ----- ----- ----- RESID 262 (R): ----- -0.567 ----- ----- ----- -0.896 RESID 263 (L): ----- -0.307 ----- ----- ----- -0.579 RESID 264 (D): ----- 0.027 ----- ----- ----- -0.245 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 36 Average Difference: 0.280 +/- 0.494 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: 0.629 ppm Count: 31 Average Difference: 0.083 +/- 0.634 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.622 -0.362 RESID 232 (L): HA 3.954 3.954 4.540 -0.586 RESID 232 (L): H 8.585 8.585 8.421 0.164 RESID 233 (P): HA 4.280 4.280 4.373 -0.093 RESID 234 (D): HA 4.218 4.218 4.467 -0.249 RESID 234 (D): H 8.308 8.308 8.724 -0.416 RESID 235 (G): H 8.677 8.677 8.205 0.472 RESID 236 (W): HA 5.777 5.777 5.739 0.038 RESID 236 (W): H 7.733 7.733 7.524 0.209 RESID 237 (E): HA 4.540 4.540 4.840 -0.300 RESID 237 (E): H 9.389 9.389 8.329 1.060 RESID 238 (Q): HA 4.354 4.354 4.088 0.266 RESID 238 (Q): H 8.815 8.815 8.772 0.043 RESID 239 (A): HA 4.223 4.223 4.601 -0.378 RESID 239 (A): H 8.531 8.531 8.565 -0.034 RESID 240 (M): HA 5.391 5.391 5.084 0.307 RESID 240 (M): H 7.854 7.854 8.454 -0.600 RESID 241 (T): HA 4.463 4.463 4.712 -0.249 RESID 241 (T): H 9.495 9.495 9.074 0.421 RESID 242 (Q): HA 3.975 3.975 4.133 -0.158 RESID 242 (Q): H 9.502 9.502 8.890 0.612 RESID 243 (D): HA 4.628 4.628 4.486 0.142 RESID 243 (D): H 7.529 7.529 7.842 -0.313 RESID 244 (G): H 7.824 7.824 8.062 -0.238 RESID 245 (E): HA 4.325 4.325 4.881 -0.556 RESID 245 (E): H 7.549 7.549 7.789 -0.240 RESID 246 (I): HA 4.465 4.465 5.431 -0.966 RESID 246 (I): H 8.593 8.593 8.479 0.114 RESID 247 (Y): HA 4.682 4.682 5.020 -0.338 RESID 247 (Y): H 8.413 8.413 8.643 -0.230 RESID 248 (Y): HA 4.998 4.998 5.007 -0.009 RESID 248 (Y): H 8.826 8.826 9.072 -0.246 RESID 249 (I): HA 4.144 4.144 4.411 -0.267 RESID 249 (I): H 9.279 9.279 8.604 0.675 RESID 250 (N): HA 3.802 3.802 5.080 -1.278 RESID 250 (N): H 8.348 8.348 8.829 -0.481 RESID 251 (H): HA 4.103 4.103 4.497 -0.394 RESID 251 (H): H 8.580 8.580 9.067 -0.487 RESID 252 (K): HA 3.849 3.849 4.295 -0.446 RESID 252 (K): H 7.959 7.959 8.443 -0.484 RESID 253 (N): HA 4.389 4.389 4.744 -0.355 RESID 253 (N): H 6.530 6.530 7.909 -1.379 RESID 254 (K): HA 2.370 2.370 3.981 -1.611 RESID 254 (K): H 7.069 7.069 8.025 -0.956 RESID 255 (T): HA 4.607 4.607 4.680 -0.073 RESID 255 (T): H 7.365 7.365 7.733 -0.368 RESID 256 (T): HA 5.255 5.255 5.500 -0.245 RESID 256 (T): H 7.959 7.959 8.384 -0.425 RESID 257 (S): HA 4.517 4.517 4.774 -0.257 RESID 257 (S): H 9.219 9.219 8.858 0.361 RESID 258 (W): HA 5.062 5.062 4.561 0.501 RESID 258 (W): H 9.082 9.082 8.505 0.577 RESID 259 (L): HA 4.194 4.194 4.695 -0.501 RESID 259 (L): H 8.397 8.397 7.722 0.675 RESID 260 (D): HA 2.669 2.669 4.195 -1.526 RESID 260 (D): H 7.989 7.989 8.848 -0.859 RESID 261 (P): HA 3.639 3.639 4.774 -1.135 RESID 262 (R): HA 3.625 3.625 4.217 -0.592 RESID 262 (R): H 8.147 8.147 8.583 -0.436 RESID 263 (L): HA 3.991 3.991 4.253 -0.262 RESID 263 (L): H 7.075 7.075 7.876 -0.801 RESID 264 (D): HA 4.525 4.525 4.520 0.005 RESID 264 (D): H 7.543 7.543 7.680 -0.137 N HA C CA CB H RESID 232 (L): ----- -0.586 ----- ----- ----- 0.164 RESID 233 (P): ----- -0.093 ----- ----- ----- ----- RESID 234 (D): ----- -0.249 ----- ----- ----- -0.416 RESID 235 (G): ----- ----- ----- ----- ----- 0.472 RESID 236 (W): ----- 0.038 ----- ----- ----- 0.209 RESID 237 (E): ----- -0.300 ----- ----- ----- 1.060 RESID 238 (Q): ----- 0.266 ----- ----- ----- 0.043 RESID 239 (A): ----- -0.378 ----- ----- ----- -0.034 RESID 240 (M): ----- 0.307 ----- ----- ----- -0.600 RESID 241 (T): ----- -0.249 ----- ----- ----- 0.421 RESID 242 (Q): ----- -0.158 ----- ----- ----- 0.612 RESID 243 (D): ----- 0.142 ----- ----- ----- -0.313 RESID 244 (G): ----- ----- ----- ----- ----- -0.238 RESID 245 (E): ----- -0.556 ----- ----- ----- -0.240 RESID 246 (I): ----- -0.966 ----- ----- ----- 0.114 RESID 247 (Y): ----- -0.338 ----- ----- ----- -0.230 RESID 248 (Y): ----- -0.009 ----- ----- ----- -0.246 RESID 249 (I): ----- -0.267 ----- ----- ----- 0.675 RESID 250 (N): ----- -1.278 ----- ----- ----- -0.481 RESID 251 (H): ----- -0.394 ----- ----- ----- -0.487 RESID 252 (K): ----- -0.446 ----- ----- ----- -0.484 RESID 253 (N): ----- -0.355 ----- ----- ----- -1.379 RESID 254 (K): ----- -1.611 ----- ----- ----- -0.956 RESID 255 (T): ----- -0.073 ----- ----- ----- -0.368 RESID 256 (T): ----- -0.245 ----- ----- ----- -0.425 RESID 257 (S): ----- -0.257 ----- ----- ----- 0.361 RESID 258 (W): ----- 0.501 ----- ----- ----- 0.577 RESID 259 (L): ----- -0.501 ----- ----- ----- 0.675 RESID 260 (D): ----- -1.526 ----- ----- ----- -0.859 RESID 261 (P): ----- -1.135 ----- ----- ----- ----- RESID 262 (R): ----- -0.592 ----- ----- ----- -0.436 RESID 263 (L): ----- -0.262 ----- ----- ----- -0.801 RESID 264 (D): ----- 0.005 ----- ----- ----- -0.137 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.578 ppm Count: 36 Average Difference: 0.316 +/- 0.491 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: 0.558 ppm Count: 31 Average Difference: 0.121 +/- 0.553 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.678 -0.418 RESID 232 (L): HA 3.954 3.954 4.823 -0.869 RESID 232 (L): H 8.585 8.585 8.341 0.244 RESID 233 (P): HA 4.280 4.280 4.380 -0.100 RESID 234 (D): HA 4.218 4.218 4.478 -0.260 RESID 234 (D): H 8.308 8.308 8.589 -0.281 RESID 235 (G): H 8.677 8.677 8.124 0.553 RESID 236 (W): HA 5.777 5.777 5.701 0.076 RESID 236 (W): H 7.733 7.733 7.693 0.040 RESID 237 (E): HA 4.540 4.540 4.640 -0.100 RESID 237 (E): H 9.389 9.389 8.490 0.899 RESID 238 (Q): HA 4.354 4.354 3.740 0.614 RESID 238 (Q): H 8.815 8.815 8.399 0.416 RESID 239 (A): HA 4.223 4.223 4.517 -0.294 RESID 239 (A): H 8.531 8.531 8.669 -0.138 RESID 240 (M): HA 5.391 5.391 4.817 0.574 RESID 240 (M): H 7.854 7.854 8.419 -0.565 RESID 241 (T): HA 4.463 4.463 4.772 -0.309 RESID 241 (T): H 9.495 9.495 8.884 0.611 RESID 242 (Q): HA 3.975 3.975 4.199 -0.224 RESID 242 (Q): H 9.502 9.502 8.925 0.577 RESID 243 (D): HA 4.628 4.628 4.557 0.071 RESID 243 (D): H 7.529 7.529 7.669 -0.140 RESID 244 (G): H 7.824 7.824 7.813 0.011 RESID 245 (E): HA 4.325 4.325 4.704 -0.379 RESID 245 (E): H 7.549 7.549 7.843 -0.294 RESID 246 (I): HA 4.465 4.465 5.167 -0.702 RESID 246 (I): H 8.593 8.593 8.480 0.113 RESID 247 (Y): HA 4.682 4.682 5.247 -0.565 RESID 247 (Y): H 8.413 8.413 8.943 -0.530 RESID 248 (Y): HA 4.998 4.998 5.089 -0.091 RESID 248 (Y): H 8.826 8.826 8.841 -0.015 RESID 249 (I): HA 4.144 4.144 4.501 -0.357 RESID 249 (I): H 9.279 9.279 8.791 0.488 RESID 250 (N): HA 3.802 3.802 5.196 -1.394 RESID 250 (N): H 8.348 8.348 8.718 -0.370 RESID 251 (H): HA 4.103 4.103 4.482 -0.379 RESID 251 (H): H 8.580 8.580 8.480 0.100 RESID 252 (K): HA 3.849 3.849 4.278 -0.429 RESID 252 (K): H 7.959 7.959 8.277 -0.318 RESID 253 (N): HA 4.389 4.389 4.800 -0.411 RESID 253 (N): H 6.530 6.530 8.124 -1.594 RESID 254 (K): HA 2.370 2.370 3.978 -1.608 RESID 254 (K): H 7.069 7.069 8.011 -0.942 RESID 255 (T): HA 4.607 4.607 4.693 -0.086 RESID 255 (T): H 7.365 7.365 7.679 -0.314 RESID 256 (T): HA 5.255 5.255 5.588 -0.333 RESID 256 (T): H 7.959 7.959 8.339 -0.380 RESID 257 (S): HA 4.517 4.517 4.751 -0.234 RESID 257 (S): H 9.219 9.219 8.250 0.969 RESID 258 (W): HA 5.062 5.062 4.650 0.412 RESID 258 (W): H 9.082 9.082 8.744 0.338 RESID 259 (L): HA 4.194 4.194 4.728 -0.534 RESID 259 (L): H 8.397 8.397 7.802 0.595 RESID 260 (D): HA 2.669 2.669 4.065 -1.396 RESID 260 (D): H 7.989 7.989 8.663 -0.674 RESID 261 (P): HA 3.639 3.639 4.597 -0.958 RESID 262 (R): HA 3.625 3.625 4.237 -0.612 RESID 262 (R): H 8.147 8.147 8.305 -0.158 RESID 263 (L): HA 3.991 3.991 4.365 -0.374 RESID 263 (L): H 7.075 7.075 7.904 -0.829 RESID 264 (D): HA 4.525 4.525 4.515 0.010 RESID 264 (D): H 7.543 7.543 7.645 -0.102 N HA C CA CB H RESID 232 (L): ----- -0.869 ----- ----- ----- 0.244 RESID 233 (P): ----- -0.100 ----- ----- ----- ----- RESID 234 (D): ----- -0.260 ----- ----- ----- -0.281 RESID 235 (G): ----- ----- ----- ----- ----- 0.553 RESID 236 (W): ----- 0.076 ----- ----- ----- 0.040 RESID 237 (E): ----- -0.100 ----- ----- ----- 0.899 RESID 238 (Q): ----- 0.614 ----- ----- ----- 0.416 RESID 239 (A): ----- -0.294 ----- ----- ----- -0.138 RESID 240 (M): ----- 0.574 ----- ----- ----- -0.565 RESID 241 (T): ----- -0.309 ----- ----- ----- 0.611 RESID 242 (Q): ----- -0.224 ----- ----- ----- 0.577 RESID 243 (D): ----- 0.071 ----- ----- ----- -0.140 RESID 244 (G): ----- ----- ----- ----- ----- 0.011 RESID 245 (E): ----- -0.379 ----- ----- ----- -0.294 RESID 246 (I): ----- -0.702 ----- ----- ----- 0.113 RESID 247 (Y): ----- -0.565 ----- ----- ----- -0.530 RESID 248 (Y): ----- -0.091 ----- ----- ----- -0.015 RESID 249 (I): ----- -0.357 ----- ----- ----- 0.488 RESID 250 (N): ----- -1.394 ----- ----- ----- -0.370 RESID 251 (H): ----- -0.379 ----- ----- ----- 0.100 RESID 252 (K): ----- -0.429 ----- ----- ----- -0.318 RESID 253 (N): ----- -0.411 ----- ----- ----- -1.594 RESID 254 (K): ----- -1.608 ----- ----- ----- -0.942 RESID 255 (T): ----- -0.086 ----- ----- ----- -0.314 RESID 256 (T): ----- -0.333 ----- ----- ----- -0.380 RESID 257 (S): ----- -0.234 ----- ----- ----- 0.969 RESID 258 (W): ----- 0.412 ----- ----- ----- 0.338 RESID 259 (L): ----- -0.534 ----- ----- ----- 0.595 RESID 260 (D): ----- -1.396 ----- ----- ----- -0.674 RESID 261 (P): ----- -0.958 ----- ----- ----- ----- RESID 262 (R): ----- -0.612 ----- ----- ----- -0.158 RESID 263 (L): ----- -0.374 ----- ----- ----- -0.829 RESID 264 (D): ----- 0.010 ----- ----- ----- -0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.583 ppm Count: 36 Average Difference: 0.317 +/- 0.497 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: 0.557 ppm Count: 31 Average Difference: 0.055 +/- 0.563 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.692 -0.432 RESID 232 (L): HA 3.954 3.954 4.714 -0.760 RESID 232 (L): H 8.585 8.585 8.298 0.287 RESID 233 (P): HA 4.280 4.280 4.440 -0.160 RESID 234 (D): HA 4.218 4.218 4.526 -0.308 RESID 234 (D): H 8.308 8.308 8.580 -0.272 RESID 235 (G): H 8.677 8.677 8.278 0.399 RESID 236 (W): HA 5.777 5.777 5.712 0.065 RESID 236 (W): H 7.733 7.733 7.668 0.065 RESID 237 (E): HA 4.540 4.540 4.816 -0.276 RESID 237 (E): H 9.389 9.389 8.475 0.914 RESID 238 (Q): HA 4.354 4.354 3.734 0.620 RESID 238 (Q): H 8.815 8.815 8.509 0.306 RESID 239 (A): HA 4.223 4.223 4.567 -0.344 RESID 239 (A): H 8.531 8.531 8.702 -0.171 RESID 240 (M): HA 5.391 5.391 4.791 0.600 RESID 240 (M): H 7.854 7.854 8.378 -0.524 RESID 241 (T): HA 4.463 4.463 4.795 -0.332 RESID 241 (T): H 9.495 9.495 8.908 0.587 RESID 242 (Q): HA 3.975 3.975 4.180 -0.205 RESID 242 (Q): H 9.502 9.502 8.926 0.576 RESID 243 (D): HA 4.628 4.628 4.500 0.128 RESID 243 (D): H 7.529 7.529 7.653 -0.124 RESID 244 (G): H 7.824 7.824 7.934 -0.110 RESID 245 (E): HA 4.325 4.325 4.854 -0.529 RESID 245 (E): H 7.549 7.549 7.819 -0.270 RESID 246 (I): HA 4.465 4.465 5.240 -0.775 RESID 246 (I): H 8.593 8.593 8.549 0.044 RESID 247 (Y): HA 4.682 4.682 5.564 -0.882 RESID 247 (Y): H 8.413 8.413 8.565 -0.152 RESID 248 (Y): HA 4.998 4.998 5.257 -0.259 RESID 248 (Y): H 8.826 8.826 8.976 -0.150 RESID 249 (I): HA 4.144 4.144 4.541 -0.397 RESID 249 (I): H 9.279 9.279 8.721 0.558 RESID 250 (N): HA 3.802 3.802 5.225 -1.423 RESID 250 (N): H 8.348 8.348 8.672 -0.324 RESID 251 (H): HA 4.103 4.103 4.481 -0.378 RESID 251 (H): H 8.580 8.580 8.639 -0.059 RESID 252 (K): HA 3.849 3.849 4.322 -0.473 RESID 252 (K): H 7.959 7.959 8.225 -0.266 RESID 253 (N): HA 4.389 4.389 4.793 -0.404 RESID 253 (N): H 6.530 6.530 8.280 -1.750 RESID 254 (K): HA 2.370 2.370 3.986 -1.616 RESID 254 (K): H 7.069 7.069 8.117 -1.048 RESID 255 (T): HA 4.607 4.607 4.697 -0.090 RESID 255 (T): H 7.365 7.365 7.671 -0.306 RESID 256 (T): HA 5.255 5.255 5.574 -0.319 RESID 256 (T): H 7.959 7.959 8.351 -0.392 RESID 257 (S): HA 4.517 4.517 4.696 -0.179 RESID 257 (S): H 9.219 9.219 8.461 0.758 RESID 258 (W): HA 5.062 5.062 4.529 0.533 RESID 258 (W): H 9.082 9.082 8.650 0.432 RESID 259 (L): HA 4.194 4.194 4.671 -0.477 RESID 259 (L): H 8.397 8.397 7.954 0.443 RESID 260 (D): HA 2.669 2.669 3.922 -1.253 RESID 260 (D): H 7.989 7.989 8.585 -0.596 RESID 261 (P): HA 3.639 3.639 4.288 -0.649 RESID 262 (R): HA 3.625 3.625 4.241 -0.616 RESID 262 (R): H 8.147 8.147 8.497 -0.350 RESID 263 (L): HA 3.991 3.991 4.234 -0.243 RESID 263 (L): H 7.075 7.075 7.869 -0.794 RESID 264 (D): HA 4.525 4.525 4.515 0.010 RESID 264 (D): H 7.543 7.543 7.703 -0.160 N HA C CA CB H RESID 232 (L): ----- -0.760 ----- ----- ----- 0.287 RESID 233 (P): ----- -0.160 ----- ----- ----- ----- RESID 234 (D): ----- -0.308 ----- ----- ----- -0.272 RESID 235 (G): ----- ----- ----- ----- ----- 0.399 RESID 236 (W): ----- 0.065 ----- ----- ----- 0.065 RESID 237 (E): ----- -0.276 ----- ----- ----- 0.914 RESID 238 (Q): ----- 0.620 ----- ----- ----- 0.306 RESID 239 (A): ----- -0.344 ----- ----- ----- -0.171 RESID 240 (M): ----- 0.600 ----- ----- ----- -0.524 RESID 241 (T): ----- -0.332 ----- ----- ----- 0.587 RESID 242 (Q): ----- -0.205 ----- ----- ----- 0.576 RESID 243 (D): ----- 0.128 ----- ----- ----- -0.124 RESID 244 (G): ----- ----- ----- ----- ----- -0.110 RESID 245 (E): ----- -0.529 ----- ----- ----- -0.270 RESID 246 (I): ----- -0.775 ----- ----- ----- 0.044 RESID 247 (Y): ----- -0.882 ----- ----- ----- -0.152 RESID 248 (Y): ----- -0.259 ----- ----- ----- -0.150 RESID 249 (I): ----- -0.397 ----- ----- ----- 0.558 RESID 250 (N): ----- -1.423 ----- ----- ----- -0.324 RESID 251 (H): ----- -0.378 ----- ----- ----- -0.059 RESID 252 (K): ----- -0.473 ----- ----- ----- -0.266 RESID 253 (N): ----- -0.404 ----- ----- ----- -1.750 RESID 254 (K): ----- -1.616 ----- ----- ----- -1.048 RESID 255 (T): ----- -0.090 ----- ----- ----- -0.306 RESID 256 (T): ----- -0.319 ----- ----- ----- -0.392 RESID 257 (S): ----- -0.179 ----- ----- ----- 0.758 RESID 258 (W): ----- 0.533 ----- ----- ----- 0.432 RESID 259 (L): ----- -0.477 ----- ----- ----- 0.443 RESID 260 (D): ----- -1.253 ----- ----- ----- -0.596 RESID 261 (P): ----- -0.649 ----- ----- ----- ----- RESID 262 (R): ----- -0.616 ----- ----- ----- -0.350 RESID 263 (L): ----- -0.243 ----- ----- ----- -0.794 RESID 264 (D): ----- 0.010 ----- ----- ----- -0.160 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.585 ppm Count: 36 Average Difference: 0.312 +/- 0.501 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: 0.550 ppm Count: 31 Average Difference: 0.079 +/- 0.553 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.677 -0.417 RESID 232 (L): HA 3.954 3.954 4.741 -0.787 RESID 232 (L): H 8.585 8.585 8.527 0.058 RESID 233 (P): HA 4.280 4.280 4.389 -0.109 RESID 234 (D): HA 4.218 4.218 4.432 -0.214 RESID 234 (D): H 8.308 8.308 8.752 -0.444 RESID 235 (G): H 8.677 8.677 8.228 0.449 RESID 236 (W): HA 5.777 5.777 5.860 -0.083 RESID 236 (W): H 7.733 7.733 7.686 0.047 RESID 237 (E): HA 4.540 4.540 4.823 -0.283 RESID 237 (E): H 9.389 9.389 8.351 1.038 RESID 238 (Q): HA 4.354 4.354 3.683 0.671 RESID 238 (Q): H 8.815 8.815 8.474 0.341 RESID 239 (A): HA 4.223 4.223 4.622 -0.399 RESID 239 (A): H 8.531 8.531 8.600 -0.069 RESID 240 (M): HA 5.391 5.391 4.869 0.522 RESID 240 (M): H 7.854 7.854 8.481 -0.627 RESID 241 (T): HA 4.463 4.463 4.771 -0.308 RESID 241 (T): H 9.495 9.495 9.110 0.385 RESID 242 (Q): HA 3.975 3.975 4.161 -0.186 RESID 242 (Q): H 9.502 9.502 8.896 0.606 RESID 243 (D): HA 4.628 4.628 4.508 0.120 RESID 243 (D): H 7.529 7.529 8.285 -0.756 RESID 244 (G): H 7.824 7.824 8.004 -0.180 RESID 245 (E): HA 4.325 4.325 4.795 -0.470 RESID 245 (E): H 7.549 7.549 7.796 -0.247 RESID 246 (I): HA 4.465 4.465 5.226 -0.761 RESID 246 (I): H 8.593 8.593 8.638 -0.045 RESID 247 (Y): HA 4.682 4.682 5.279 -0.597 RESID 247 (Y): H 8.413 8.413 8.737 -0.324 RESID 248 (Y): HA 4.998 4.998 5.171 -0.173 RESID 248 (Y): H 8.826 8.826 8.864 -0.038 RESID 249 (I): HA 4.144 4.144 4.467 -0.323 RESID 249 (I): H 9.279 9.279 8.311 0.968 RESID 250 (N): HA 3.802 3.802 5.099 -1.297 RESID 250 (N): H 8.348 8.348 8.834 -0.485 RESID 251 (H): HA 4.103 4.103 4.463 -0.360 RESID 251 (H): H 8.580 8.580 9.318 -0.738 RESID 252 (K): HA 3.849 3.849 4.270 -0.421 RESID 252 (K): H 7.959 7.959 8.329 -0.370 RESID 253 (N): HA 4.389 4.389 4.781 -0.392 RESID 253 (N): H 6.530 6.530 8.080 -1.550 RESID 254 (K): HA 2.370 2.370 3.988 -1.618 RESID 254 (K): H 7.069 7.069 8.054 -0.985 RESID 255 (T): HA 4.607 4.607 4.626 -0.019 RESID 255 (T): H 7.365 7.365 7.642 -0.277 RESID 256 (T): HA 5.255 5.255 5.566 -0.311 RESID 256 (T): H 7.959 7.959 8.439 -0.480 RESID 257 (S): HA 4.517 4.517 4.685 -0.168 RESID 257 (S): H 9.219 9.219 8.521 0.698 RESID 258 (W): HA 5.062 5.062 4.509 0.553 RESID 258 (W): H 9.082 9.082 8.710 0.372 RESID 259 (L): HA 4.194 4.194 4.591 -0.397 RESID 259 (L): H 8.397 8.397 7.583 0.814 RESID 260 (D): HA 2.669 2.669 3.911 -1.242 RESID 260 (D): H 7.989 7.989 8.357 -0.368 RESID 261 (P): HA 3.639 3.639 4.326 -0.687 RESID 262 (R): HA 3.625 3.625 4.282 -0.657 RESID 262 (R): H 8.147 8.147 8.141 0.006 RESID 263 (L): HA 3.991 3.991 4.272 -0.281 RESID 263 (L): H 7.075 7.075 8.821 -1.746 RESID 264 (D): HA 4.525 4.525 4.498 0.027 RESID 264 (D): H 7.543 7.543 8.359 -0.816 N HA C CA CB H RESID 232 (L): ----- -0.787 ----- ----- ----- 0.058 RESID 233 (P): ----- -0.109 ----- ----- ----- ----- RESID 234 (D): ----- -0.214 ----- ----- ----- -0.444 RESID 235 (G): ----- ----- ----- ----- ----- 0.449 RESID 236 (W): ----- -0.083 ----- ----- ----- 0.047 RESID 237 (E): ----- -0.283 ----- ----- ----- 1.038 RESID 238 (Q): ----- 0.671 ----- ----- ----- 0.341 RESID 239 (A): ----- -0.399 ----- ----- ----- -0.069 RESID 240 (M): ----- 0.522 ----- ----- ----- -0.627 RESID 241 (T): ----- -0.308 ----- ----- ----- 0.385 RESID 242 (Q): ----- -0.186 ----- ----- ----- 0.606 RESID 243 (D): ----- 0.120 ----- ----- ----- -0.756 RESID 244 (G): ----- ----- ----- ----- ----- -0.180 RESID 245 (E): ----- -0.470 ----- ----- ----- -0.247 RESID 246 (I): ----- -0.761 ----- ----- ----- -0.045 RESID 247 (Y): ----- -0.597 ----- ----- ----- -0.324 RESID 248 (Y): ----- -0.173 ----- ----- ----- -0.038 RESID 249 (I): ----- -0.323 ----- ----- ----- 0.968 RESID 250 (N): ----- -1.297 ----- ----- ----- -0.485 RESID 251 (H): ----- -0.360 ----- ----- ----- -0.738 RESID 252 (K): ----- -0.421 ----- ----- ----- -0.370 RESID 253 (N): ----- -0.392 ----- ----- ----- -1.550 RESID 254 (K): ----- -1.618 ----- ----- ----- -0.985 RESID 255 (T): ----- -0.019 ----- ----- ----- -0.277 RESID 256 (T): ----- -0.311 ----- ----- ----- -0.480 RESID 257 (S): ----- -0.168 ----- ----- ----- 0.698 RESID 258 (W): ----- 0.553 ----- ----- ----- 0.372 RESID 259 (L): ----- -0.397 ----- ----- ----- 0.814 RESID 260 (D): ----- -1.242 ----- ----- ----- -0.368 RESID 261 (P): ----- -0.687 ----- ----- ----- ----- RESID 262 (R): ----- -0.657 ----- ----- ----- 0.006 RESID 263 (L): ----- -0.281 ----- ----- ----- -1.746 RESID 264 (D): ----- 0.027 ----- ----- ----- -0.816 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.560 ppm Count: 36 Average Difference: 0.291 +/- 0.485 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: 0.671 ppm Count: 31 Average Difference: 0.154 +/- 0.664 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.661 -0.401 RESID 232 (L): HA 3.954 3.954 4.561 -0.607 RESID 232 (L): H 8.585 8.585 8.192 0.393 RESID 233 (P): HA 4.280 4.280 4.395 -0.115 RESID 234 (D): HA 4.218 4.218 4.448 -0.230 RESID 234 (D): H 8.308 8.308 8.635 -0.327 RESID 235 (G): H 8.677 8.677 8.198 0.479 RESID 236 (W): HA 5.777 5.777 5.769 0.008 RESID 236 (W): H 7.733 7.733 7.659 0.074 RESID 237 (E): HA 4.540 4.540 4.874 -0.334 RESID 237 (E): H 9.389 9.389 8.544 0.845 RESID 238 (Q): HA 4.354 4.354 3.703 0.651 RESID 238 (Q): H 8.815 8.815 8.514 0.301 RESID 239 (A): HA 4.223 4.223 4.532 -0.309 RESID 239 (A): H 8.531 8.531 8.548 -0.017 RESID 240 (M): HA 5.391 5.391 4.950 0.441 RESID 240 (M): H 7.854 7.854 8.373 -0.519 RESID 241 (T): HA 4.463 4.463 4.744 -0.281 RESID 241 (T): H 9.495 9.495 8.853 0.642 RESID 242 (Q): HA 3.975 3.975 4.204 -0.229 RESID 242 (Q): H 9.502 9.502 8.798 0.704 RESID 243 (D): HA 4.628 4.628 4.521 0.107 RESID 243 (D): H 7.529 7.529 7.719 -0.190 RESID 244 (G): H 7.824 7.824 7.969 -0.145 RESID 245 (E): HA 4.325 4.325 4.773 -0.448 RESID 245 (E): H 7.549 7.549 7.795 -0.246 RESID 246 (I): HA 4.465 4.465 5.297 -0.832 RESID 246 (I): H 8.593 8.593 8.552 0.041 RESID 247 (Y): HA 4.682 4.682 5.139 -0.457 RESID 247 (Y): H 8.413 8.413 8.894 -0.481 RESID 248 (Y): HA 4.998 4.998 4.967 0.031 RESID 248 (Y): H 8.826 8.826 8.726 0.100 RESID 249 (I): HA 4.144 4.144 4.424 -0.280 RESID 249 (I): H 9.279 9.279 8.343 0.936 RESID 250 (N): HA 3.802 3.802 5.030 -1.228 RESID 250 (N): H 8.348 8.348 8.839 -0.491 RESID 251 (H): HA 4.103 4.103 4.478 -0.375 RESID 251 (H): H 8.580 8.580 8.803 -0.223 RESID 252 (K): HA 3.849 3.849 4.286 -0.437 RESID 252 (K): H 7.959 7.959 8.180 -0.221 RESID 253 (N): HA 4.389 4.389 4.764 -0.375 RESID 253 (N): H 6.530 6.530 8.274 -1.744 RESID 254 (K): HA 2.370 2.370 3.995 -1.625 RESID 254 (K): H 7.069 7.069 8.231 -1.162 RESID 255 (T): HA 4.607 4.607 4.702 -0.095 RESID 255 (T): H 7.365 7.365 7.578 -0.213 RESID 256 (T): HA 5.255 5.255 5.555 -0.300 RESID 256 (T): H 7.959 7.959 8.443 -0.484 RESID 257 (S): HA 4.517 4.517 4.662 -0.145 RESID 257 (S): H 9.219 9.219 8.423 0.796 RESID 258 (W): HA 5.062 5.062 4.568 0.494 RESID 258 (W): H 9.082 9.082 8.639 0.443 RESID 259 (L): HA 4.194 4.194 4.585 -0.391 RESID 259 (L): H 8.397 8.397 7.575 0.822 RESID 260 (D): HA 2.669 2.669 4.215 -1.546 RESID 260 (D): H 7.989 7.989 8.843 -0.854 RESID 261 (P): HA 3.639 3.639 4.349 -0.710 RESID 262 (R): HA 3.625 3.625 4.327 -0.702 RESID 262 (R): H 8.147 8.147 8.399 -0.252 RESID 263 (L): HA 3.991 3.991 4.205 -0.214 RESID 263 (L): H 7.075 7.075 7.911 -0.836 RESID 264 (D): HA 4.525 4.525 4.493 0.032 RESID 264 (D): H 7.543 7.543 7.795 -0.252 N HA C CA CB H RESID 232 (L): ----- -0.607 ----- ----- ----- 0.393 RESID 233 (P): ----- -0.115 ----- ----- ----- ----- RESID 234 (D): ----- -0.230 ----- ----- ----- -0.327 RESID 235 (G): ----- ----- ----- ----- ----- 0.479 RESID 236 (W): ----- 0.008 ----- ----- ----- 0.074 RESID 237 (E): ----- -0.334 ----- ----- ----- 0.845 RESID 238 (Q): ----- 0.651 ----- ----- ----- 0.301 RESID 239 (A): ----- -0.309 ----- ----- ----- -0.017 RESID 240 (M): ----- 0.441 ----- ----- ----- -0.519 RESID 241 (T): ----- -0.281 ----- ----- ----- 0.642 RESID 242 (Q): ----- -0.229 ----- ----- ----- 0.704 RESID 243 (D): ----- 0.107 ----- ----- ----- -0.190 RESID 244 (G): ----- ----- ----- ----- ----- -0.145 RESID 245 (E): ----- -0.448 ----- ----- ----- -0.246 RESID 246 (I): ----- -0.832 ----- ----- ----- 0.041 RESID 247 (Y): ----- -0.457 ----- ----- ----- -0.481 RESID 248 (Y): ----- 0.031 ----- ----- ----- 0.100 RESID 249 (I): ----- -0.280 ----- ----- ----- 0.936 RESID 250 (N): ----- -1.228 ----- ----- ----- -0.491 RESID 251 (H): ----- -0.375 ----- ----- ----- -0.223 RESID 252 (K): ----- -0.437 ----- ----- ----- -0.221 RESID 253 (N): ----- -0.375 ----- ----- ----- -1.744 RESID 254 (K): ----- -1.625 ----- ----- ----- -1.162 RESID 255 (T): ----- -0.095 ----- ----- ----- -0.213 RESID 256 (T): ----- -0.300 ----- ----- ----- -0.484 RESID 257 (S): ----- -0.145 ----- ----- ----- 0.796 RESID 258 (W): ----- 0.494 ----- ----- ----- 0.443 RESID 259 (L): ----- -0.391 ----- ----- ----- 0.822 RESID 260 (D): ----- -1.546 ----- ----- ----- -0.854 RESID 261 (P): ----- -0.710 ----- ----- ----- ----- RESID 262 (R): ----- -0.702 ----- ----- ----- -0.252 RESID 263 (L): ----- -0.214 ----- ----- ----- -0.836 RESID 264 (D): ----- 0.032 ----- ----- ----- -0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 36 Average Difference: 0.286 +/- 0.495 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: 0.617 ppm Count: 31 Average Difference: 0.067 +/- 0.623 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.693 -0.433 RESID 232 (L): HA 3.954 3.954 4.766 -0.812 RESID 232 (L): H 8.585 8.585 8.403 0.182 RESID 233 (P): HA 4.280 4.280 4.413 -0.133 RESID 234 (D): HA 4.218 4.218 4.467 -0.249 RESID 234 (D): H 8.308 8.308 8.668 -0.360 RESID 235 (G): H 8.677 8.677 8.168 0.509 RESID 236 (W): HA 5.777 5.777 5.892 -0.115 RESID 236 (W): H 7.733 7.733 7.649 0.084 RESID 237 (E): HA 4.540 4.540 4.822 -0.282 RESID 237 (E): H 9.389 9.389 8.491 0.898 RESID 238 (Q): HA 4.354 4.354 3.640 0.714 RESID 238 (Q): H 8.815 8.815 8.442 0.373 RESID 239 (A): HA 4.223 4.223 4.622 -0.399 RESID 239 (A): H 8.531 8.531 8.635 -0.104 RESID 240 (M): HA 5.391 5.391 4.745 0.646 RESID 240 (M): H 7.854 7.854 8.515 -0.661 RESID 241 (T): HA 4.463 4.463 4.802 -0.339 RESID 241 (T): H 9.495 9.495 8.808 0.687 RESID 242 (Q): HA 3.975 3.975 4.198 -0.223 RESID 242 (Q): H 9.502 9.502 8.830 0.672 RESID 243 (D): HA 4.628 4.628 4.574 0.054 RESID 243 (D): H 7.529 7.529 7.684 -0.155 RESID 244 (G): H 7.824 7.824 7.781 0.043 RESID 245 (E): HA 4.325 4.325 4.676 -0.351 RESID 245 (E): H 7.549 7.549 7.838 -0.289 RESID 246 (I): HA 4.465 4.465 5.152 -0.687 RESID 246 (I): H 8.593 8.593 8.473 0.120 RESID 247 (Y): HA 4.682 4.682 5.316 -0.634 RESID 247 (Y): H 8.413 8.413 8.940 -0.527 RESID 248 (Y): HA 4.998 4.998 5.259 -0.261 RESID 248 (Y): H 8.826 8.826 8.903 -0.077 RESID 249 (I): HA 4.144 4.144 4.415 -0.271 RESID 249 (I): H 9.279 9.279 8.632 0.647 RESID 250 (N): HA 3.802 3.802 4.998 -1.196 RESID 250 (N): H 8.348 8.348 8.705 -0.357 RESID 251 (H): HA 4.103 4.103 4.531 -0.428 RESID 251 (H): H 8.580 8.580 9.201 -0.621 RESID 252 (K): HA 3.849 3.849 4.228 -0.379 RESID 252 (K): H 7.959 7.959 8.460 -0.501 RESID 253 (N): HA 4.389 4.389 4.769 -0.380 RESID 253 (N): H 6.530 6.530 8.253 -1.723 RESID 254 (K): HA 2.370 2.370 4.052 -1.682 RESID 254 (K): H 7.069 7.069 7.985 -0.916 RESID 255 (T): HA 4.607 4.607 4.676 -0.069 RESID 255 (T): H 7.365 7.365 7.666 -0.301 RESID 256 (T): HA 5.255 5.255 5.468 -0.213 RESID 256 (T): H 7.959 7.959 8.350 -0.391 RESID 257 (S): HA 4.517 4.517 4.707 -0.190 RESID 257 (S): H 9.219 9.219 8.424 0.795 RESID 258 (W): HA 5.062 5.062 4.516 0.546 RESID 258 (W): H 9.082 9.082 8.756 0.326 RESID 259 (L): HA 4.194 4.194 4.730 -0.536 RESID 259 (L): H 8.397 8.397 7.965 0.432 RESID 260 (D): HA 2.669 2.669 3.909 -1.240 RESID 260 (D): H 7.989 7.989 8.677 -0.688 RESID 261 (P): HA 3.639 3.639 4.282 -0.643 RESID 262 (R): HA 3.625 3.625 4.282 -0.657 RESID 262 (R): H 8.147 8.147 8.644 -0.497 RESID 263 (L): HA 3.991 3.991 4.193 -0.202 RESID 263 (L): H 7.075 7.075 7.827 -0.752 RESID 264 (D): HA 4.525 4.525 4.553 -0.028 RESID 264 (D): H 7.543 7.543 7.789 -0.246 N HA C CA CB H RESID 232 (L): ----- -0.812 ----- ----- ----- 0.182 RESID 233 (P): ----- -0.133 ----- ----- ----- ----- RESID 234 (D): ----- -0.249 ----- ----- ----- -0.360 RESID 235 (G): ----- ----- ----- ----- ----- 0.509 RESID 236 (W): ----- -0.115 ----- ----- ----- 0.084 RESID 237 (E): ----- -0.282 ----- ----- ----- 0.898 RESID 238 (Q): ----- 0.714 ----- ----- ----- 0.373 RESID 239 (A): ----- -0.399 ----- ----- ----- -0.104 RESID 240 (M): ----- 0.646 ----- ----- ----- -0.661 RESID 241 (T): ----- -0.339 ----- ----- ----- 0.687 RESID 242 (Q): ----- -0.223 ----- ----- ----- 0.672 RESID 243 (D): ----- 0.054 ----- ----- ----- -0.155 RESID 244 (G): ----- ----- ----- ----- ----- 0.043 RESID 245 (E): ----- -0.351 ----- ----- ----- -0.289 RESID 246 (I): ----- -0.687 ----- ----- ----- 0.120 RESID 247 (Y): ----- -0.634 ----- ----- ----- -0.527 RESID 248 (Y): ----- -0.261 ----- ----- ----- -0.077 RESID 249 (I): ----- -0.271 ----- ----- ----- 0.647 RESID 250 (N): ----- -1.196 ----- ----- ----- -0.357 RESID 251 (H): ----- -0.428 ----- ----- ----- -0.621 RESID 252 (K): ----- -0.379 ----- ----- ----- -0.501 RESID 253 (N): ----- -0.380 ----- ----- ----- -1.723 RESID 254 (K): ----- -1.682 ----- ----- ----- -0.916 RESID 255 (T): ----- -0.069 ----- ----- ----- -0.301 RESID 256 (T): ----- -0.213 ----- ----- ----- -0.391 RESID 257 (S): ----- -0.190 ----- ----- ----- 0.795 RESID 258 (W): ----- 0.546 ----- ----- ----- 0.326 RESID 259 (L): ----- -0.536 ----- ----- ----- 0.432 RESID 260 (D): ----- -1.240 ----- ----- ----- -0.688 RESID 261 (P): ----- -0.643 ----- ----- ----- ----- RESID 262 (R): ----- -0.657 ----- ----- ----- -0.497 RESID 263 (L): ----- -0.202 ----- ----- ----- -0.752 RESID 264 (D): ----- -0.028 ----- ----- ----- -0.246 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 36 Average Difference: 0.287 +/- 0.492 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: 0.586 ppm Count: 31 Average Difference: 0.110 +/- 0.586 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.726 -0.466 RESID 232 (L): HA 3.954 3.954 4.778 -0.824 RESID 232 (L): H 8.585 8.585 8.533 0.052 RESID 233 (P): HA 4.280 4.280 4.402 -0.122 RESID 234 (D): HA 4.218 4.218 4.484 -0.266 RESID 234 (D): H 8.308 8.308 8.768 -0.460 RESID 235 (G): H 8.677 8.677 8.286 0.391 RESID 236 (W): HA 5.777 5.777 5.767 0.010 RESID 236 (W): H 7.733 7.733 7.672 0.061 RESID 237 (E): HA 4.540 4.540 4.812 -0.272 RESID 237 (E): H 9.389 9.389 8.399 0.990 RESID 238 (Q): HA 4.354 4.354 3.694 0.660 RESID 238 (Q): H 8.815 8.815 8.588 0.227 RESID 239 (A): HA 4.223 4.223 4.600 -0.377 RESID 239 (A): H 8.531 8.531 8.604 -0.073 RESID 240 (M): HA 5.391 5.391 5.004 0.387 RESID 240 (M): H 7.854 7.854 8.467 -0.613 RESID 241 (T): HA 4.463 4.463 4.768 -0.305 RESID 241 (T): H 9.495 9.495 9.092 0.403 RESID 242 (Q): HA 3.975 3.975 4.175 -0.200 RESID 242 (Q): H 9.502 9.502 8.847 0.655 RESID 243 (D): HA 4.628 4.628 4.546 0.082 RESID 243 (D): H 7.529 7.529 7.734 -0.205 RESID 244 (G): H 7.824 7.824 7.911 -0.087 RESID 245 (E): HA 4.325 4.325 4.904 -0.579 RESID 245 (E): H 7.549 7.549 7.813 -0.264 RESID 246 (I): HA 4.465 4.465 5.423 -0.958 RESID 246 (I): H 8.593 8.593 8.539 0.054 RESID 247 (Y): HA 4.682 4.682 5.299 -0.617 RESID 247 (Y): H 8.413 8.413 8.772 -0.359 RESID 248 (Y): HA 4.998 4.998 5.106 -0.108 RESID 248 (Y): H 8.826 8.826 8.909 -0.083 RESID 249 (I): HA 4.144 4.144 4.436 -0.292 RESID 249 (I): H 9.279 9.279 8.310 0.969 RESID 250 (N): HA 3.802 3.802 5.108 -1.306 RESID 250 (N): H 8.348 8.348 8.763 -0.415 RESID 251 (H): HA 4.103 4.103 4.483 -0.380 RESID 251 (H): H 8.580 8.580 9.005 -0.425 RESID 252 (K): HA 3.849 3.849 4.251 -0.402 RESID 252 (K): H 7.959 7.959 8.282 -0.323 RESID 253 (N): HA 4.389 4.389 4.747 -0.358 RESID 253 (N): H 6.530 6.530 8.426 -1.896 RESID 254 (K): HA 2.370 2.370 3.975 -1.605 RESID 254 (K): H 7.069 7.069 7.976 -0.907 RESID 255 (T): HA 4.607 4.607 4.609 -0.002 RESID 255 (T): H 7.365 7.365 7.586 -0.221 RESID 256 (T): HA 5.255 5.255 5.478 -0.223 RESID 256 (T): H 7.959 7.959 8.471 -0.512 RESID 257 (S): HA 4.517 4.517 4.796 -0.279 RESID 257 (S): H 9.219 9.219 8.666 0.553 RESID 258 (W): HA 5.062 5.062 4.506 0.556 RESID 258 (W): H 9.082 9.082 8.710 0.372 RESID 259 (L): HA 4.194 4.194 4.614 -0.420 RESID 259 (L): H 8.397 8.397 7.634 0.763 RESID 260 (D): HA 2.669 2.669 3.989 -1.320 RESID 260 (D): H 7.989 7.989 8.502 -0.513 RESID 261 (P): HA 3.639 3.639 4.388 -0.749 RESID 262 (R): HA 3.625 3.625 4.228 -0.603 RESID 262 (R): H 8.147 8.147 9.035 -0.888 RESID 263 (L): HA 3.991 3.991 4.334 -0.343 RESID 263 (L): H 7.075 7.075 7.750 -0.675 RESID 264 (D): HA 4.525 4.525 4.533 -0.008 RESID 264 (D): H 7.543 7.543 7.971 -0.428 N HA C CA CB H RESID 232 (L): ----- -0.824 ----- ----- ----- 0.052 RESID 233 (P): ----- -0.122 ----- ----- ----- ----- RESID 234 (D): ----- -0.266 ----- ----- ----- -0.460 RESID 235 (G): ----- ----- ----- ----- ----- 0.391 RESID 236 (W): ----- 0.010 ----- ----- ----- 0.061 RESID 237 (E): ----- -0.272 ----- ----- ----- 0.990 RESID 238 (Q): ----- 0.660 ----- ----- ----- 0.227 RESID 239 (A): ----- -0.377 ----- ----- ----- -0.073 RESID 240 (M): ----- 0.387 ----- ----- ----- -0.613 RESID 241 (T): ----- -0.305 ----- ----- ----- 0.403 RESID 242 (Q): ----- -0.200 ----- ----- ----- 0.655 RESID 243 (D): ----- 0.082 ----- ----- ----- -0.205 RESID 244 (G): ----- ----- ----- ----- ----- -0.087 RESID 245 (E): ----- -0.579 ----- ----- ----- -0.264 RESID 246 (I): ----- -0.958 ----- ----- ----- 0.054 RESID 247 (Y): ----- -0.617 ----- ----- ----- -0.359 RESID 248 (Y): ----- -0.108 ----- ----- ----- -0.083 RESID 249 (I): ----- -0.292 ----- ----- ----- 0.969 RESID 250 (N): ----- -1.306 ----- ----- ----- -0.415 RESID 251 (H): ----- -0.380 ----- ----- ----- -0.425 RESID 252 (K): ----- -0.402 ----- ----- ----- -0.323 RESID 253 (N): ----- -0.358 ----- ----- ----- -1.896 RESID 254 (K): ----- -1.605 ----- ----- ----- -0.907 RESID 255 (T): ----- -0.002 ----- ----- ----- -0.221 RESID 256 (T): ----- -0.223 ----- ----- ----- -0.512 RESID 257 (S): ----- -0.279 ----- ----- ----- 0.553 RESID 258 (W): ----- 0.556 ----- ----- ----- 0.372 RESID 259 (L): ----- -0.420 ----- ----- ----- 0.763 RESID 260 (D): ----- -1.320 ----- ----- ----- -0.513 RESID 261 (P): ----- -0.749 ----- ----- ----- ----- RESID 262 (R): ----- -0.603 ----- ----- ----- -0.888 RESID 263 (L): ----- -0.343 ----- ----- ----- -0.675 RESID 264 (D): ----- -0.008 ----- ----- ----- -0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.576 ppm Count: 36 Average Difference: 0.307 +/- 0.495 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: 0.608 ppm Count: 31 Average Difference: 0.124 +/- 0.605 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.646 -0.386 RESID 232 (L): HA 3.954 3.954 4.574 -0.620 RESID 232 (L): H 8.585 8.585 8.523 0.062 RESID 233 (P): HA 4.280 4.280 4.418 -0.138 RESID 234 (D): HA 4.218 4.218 4.489 -0.271 RESID 234 (D): H 8.308 8.308 8.724 -0.416 RESID 235 (G): H 8.677 8.677 8.197 0.480 RESID 236 (W): HA 5.777 5.777 5.784 -0.007 RESID 236 (W): H 7.733 7.733 7.617 0.116 RESID 237 (E): HA 4.540 4.540 4.667 -0.127 RESID 237 (E): H 9.389 9.389 8.396 0.993 RESID 238 (Q): HA 4.354 4.354 4.151 0.203 RESID 238 (Q): H 8.815 8.815 8.377 0.438 RESID 239 (A): HA 4.223 4.223 4.600 -0.377 RESID 239 (A): H 8.531 8.531 8.663 -0.132 RESID 240 (M): HA 5.391 5.391 4.915 0.476 RESID 240 (M): H 7.854 7.854 8.473 -0.619 RESID 241 (T): HA 4.463 4.463 4.751 -0.288 RESID 241 (T): H 9.495 9.495 9.064 0.431 RESID 242 (Q): HA 3.975 3.975 4.153 -0.178 RESID 242 (Q): H 9.502 9.502 8.800 0.702 RESID 243 (D): HA 4.628 4.628 4.613 0.015 RESID 243 (D): H 7.529 7.529 7.959 -0.430 RESID 244 (G): H 7.824 7.824 7.926 -0.102 RESID 245 (E): HA 4.325 4.325 4.726 -0.401 RESID 245 (E): H 7.549 7.549 7.836 -0.287 RESID 246 (I): HA 4.465 4.465 5.209 -0.744 RESID 246 (I): H 8.593 8.593 8.456 0.137 RESID 247 (Y): HA 4.682 4.682 5.377 -0.695 RESID 247 (Y): H 8.413 8.413 8.733 -0.320 RESID 248 (Y): HA 4.998 4.998 5.194 -0.196 RESID 248 (Y): H 8.826 8.826 9.154 -0.328 RESID 249 (I): HA 4.144 4.144 4.437 -0.293 RESID 249 (I): H 9.279 9.279 8.594 0.685 RESID 250 (N): HA 3.802 3.802 5.158 -1.356 RESID 250 (N): H 8.348 8.348 8.718 -0.370 RESID 251 (H): HA 4.103 4.103 4.399 -0.296 RESID 251 (H): H 8.580 8.580 8.477 0.103 RESID 252 (K): HA 3.849 3.849 4.239 -0.390 RESID 252 (K): H 7.959 7.959 8.307 -0.348 RESID 253 (N): HA 4.389 4.389 4.840 -0.451 RESID 253 (N): H 6.530 6.530 7.930 -1.400 RESID 254 (K): HA 2.370 2.370 3.945 -1.575 RESID 254 (K): H 7.069 7.069 8.278 -1.209 RESID 255 (T): HA 4.607 4.607 4.654 -0.047 RESID 255 (T): H 7.365 7.365 7.581 -0.216 RESID 256 (T): HA 5.255 5.255 5.339 -0.084 RESID 256 (T): H 7.959 7.959 8.474 -0.515 RESID 257 (S): HA 4.517 4.517 4.761 -0.244 RESID 257 (S): H 9.219 9.219 8.658 0.561 RESID 258 (W): HA 5.062 5.062 4.543 0.519 RESID 258 (W): H 9.082 9.082 8.804 0.278 RESID 259 (L): HA 4.194 4.194 4.653 -0.459 RESID 259 (L): H 8.397 8.397 7.626 0.771 RESID 260 (D): HA 2.669 2.669 4.014 -1.345 RESID 260 (D): H 7.989 7.989 8.658 -0.669 RESID 261 (P): HA 3.639 3.639 4.276 -0.637 RESID 262 (R): HA 3.625 3.625 4.249 -0.624 RESID 262 (R): H 8.147 8.147 8.548 -0.401 RESID 263 (L): HA 3.991 3.991 4.212 -0.221 RESID 263 (L): H 7.075 7.075 7.792 -0.717 RESID 264 (D): HA 4.525 4.525 4.529 -0.004 RESID 264 (D): H 7.543 7.543 7.587 -0.044 N HA C CA CB H RESID 232 (L): ----- -0.620 ----- ----- ----- 0.062 RESID 233 (P): ----- -0.138 ----- ----- ----- ----- RESID 234 (D): ----- -0.271 ----- ----- ----- -0.416 RESID 235 (G): ----- ----- ----- ----- ----- 0.480 RESID 236 (W): ----- -0.007 ----- ----- ----- 0.116 RESID 237 (E): ----- -0.127 ----- ----- ----- 0.993 RESID 238 (Q): ----- 0.203 ----- ----- ----- 0.438 RESID 239 (A): ----- -0.377 ----- ----- ----- -0.132 RESID 240 (M): ----- 0.476 ----- ----- ----- -0.619 RESID 241 (T): ----- -0.288 ----- ----- ----- 0.431 RESID 242 (Q): ----- -0.178 ----- ----- ----- 0.702 RESID 243 (D): ----- 0.015 ----- ----- ----- -0.430 RESID 244 (G): ----- ----- ----- ----- ----- -0.102 RESID 245 (E): ----- -0.401 ----- ----- ----- -0.287 RESID 246 (I): ----- -0.744 ----- ----- ----- 0.137 RESID 247 (Y): ----- -0.695 ----- ----- ----- -0.320 RESID 248 (Y): ----- -0.196 ----- ----- ----- -0.328 RESID 249 (I): ----- -0.293 ----- ----- ----- 0.685 RESID 250 (N): ----- -1.356 ----- ----- ----- -0.370 RESID 251 (H): ----- -0.296 ----- ----- ----- 0.103 RESID 252 (K): ----- -0.390 ----- ----- ----- -0.348 RESID 253 (N): ----- -0.451 ----- ----- ----- -1.400 RESID 254 (K): ----- -1.575 ----- ----- ----- -1.209 RESID 255 (T): ----- -0.047 ----- ----- ----- -0.216 RESID 256 (T): ----- -0.084 ----- ----- ----- -0.515 RESID 257 (S): ----- -0.244 ----- ----- ----- 0.561 RESID 258 (W): ----- 0.519 ----- ----- ----- 0.278 RESID 259 (L): ----- -0.459 ----- ----- ----- 0.771 RESID 260 (D): ----- -1.345 ----- ----- ----- -0.669 RESID 261 (P): ----- -0.637 ----- ----- ----- ----- RESID 262 (R): ----- -0.624 ----- ----- ----- -0.401 RESID 263 (L): ----- -0.221 ----- ----- ----- -0.717 RESID 264 (D): ----- -0.004 ----- ----- ----- -0.044 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.543 ppm Count: 36 Average Difference: 0.296 +/- 0.462 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: 0.561 ppm Count: 31 Average Difference: 0.089 +/- 0.563 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.640 -0.380 RESID 232 (L): HA 3.954 3.954 4.483 -0.529 RESID 232 (L): H 8.585 8.585 8.494 0.091 RESID 233 (P): HA 4.280 4.280 4.408 -0.128 RESID 234 (D): HA 4.218 4.218 4.506 -0.288 RESID 234 (D): H 8.308 8.308 8.817 -0.509 RESID 235 (G): H 8.677 8.677 8.237 0.440 RESID 236 (W): HA 5.777 5.777 5.823 -0.046 RESID 236 (W): H 7.733 7.733 7.641 0.092 RESID 237 (E): HA 4.540 4.540 4.787 -0.247 RESID 237 (E): H 9.389 9.389 8.366 1.023 RESID 238 (Q): HA 4.354 4.354 4.095 0.259 RESID 238 (Q): H 8.815 8.815 8.618 0.197 RESID 239 (A): HA 4.223 4.223 4.575 -0.352 RESID 239 (A): H 8.531 8.531 8.407 0.124 RESID 240 (M): HA 5.391 5.391 4.670 0.721 RESID 240 (M): H 7.854 7.854 8.429 -0.575 RESID 241 (T): HA 4.463 4.463 4.691 -0.229 RESID 241 (T): H 9.495 9.495 8.543 0.952 RESID 242 (Q): HA 3.975 3.975 4.234 -0.259 RESID 242 (Q): H 9.502 9.502 8.802 0.700 RESID 243 (D): HA 4.628 4.628 4.544 0.084 RESID 243 (D): H 7.529 7.529 7.916 -0.387 RESID 244 (G): H 7.824 7.824 7.719 0.105 RESID 245 (E): HA 4.325 4.325 4.692 -0.367 RESID 245 (E): H 7.549 7.549 7.838 -0.289 RESID 246 (I): HA 4.465 4.465 5.346 -0.881 RESID 246 (I): H 8.593 8.593 8.411 0.182 RESID 247 (Y): HA 4.682 4.682 5.235 -0.553 RESID 247 (Y): H 8.413 8.413 8.389 0.024 RESID 248 (Y): HA 4.998 4.998 5.029 -0.031 RESID 248 (Y): H 8.826 8.826 8.845 -0.019 RESID 249 (I): HA 4.144 4.144 4.487 -0.343 RESID 249 (I): H 9.279 9.279 8.411 0.868 RESID 250 (N): HA 3.802 3.802 5.137 -1.335 RESID 250 (N): H 8.348 8.348 8.902 -0.554 RESID 251 (H): HA 4.103 4.103 4.483 -0.380 RESID 251 (H): H 8.580 8.580 9.322 -0.742 RESID 252 (K): HA 3.849 3.849 4.314 -0.465 RESID 252 (K): H 7.959 7.959 8.262 -0.303 RESID 253 (N): HA 4.389 4.389 4.772 -0.383 RESID 253 (N): H 6.530 6.530 8.119 -1.589 RESID 254 (K): HA 2.370 2.370 3.997 -1.627 RESID 254 (K): H 7.069 7.069 8.010 -0.941 RESID 255 (T): HA 4.607 4.607 4.675 -0.068 RESID 255 (T): H 7.365 7.365 7.642 -0.277 RESID 256 (T): HA 5.255 5.255 5.501 -0.246 RESID 256 (T): H 7.959 7.959 8.479 -0.520 RESID 257 (S): HA 4.517 4.517 4.739 -0.222 RESID 257 (S): H 9.219 9.219 8.588 0.631 RESID 258 (W): HA 5.062 5.062 4.513 0.549 RESID 258 (W): H 9.082 9.082 8.791 0.291 RESID 259 (L): HA 4.194 4.194 4.729 -0.535 RESID 259 (L): H 8.397 8.397 8.068 0.329 RESID 260 (D): HA 2.669 2.669 4.194 -1.525 RESID 260 (D): H 7.989 7.989 8.825 -0.836 RESID 261 (P): HA 3.639 3.639 4.365 -0.726 RESID 262 (R): HA 3.625 3.625 4.301 -0.676 RESID 262 (R): H 8.147 8.147 8.795 -0.648 RESID 263 (L): HA 3.991 3.991 4.216 -0.225 RESID 263 (L): H 7.075 7.075 7.820 -0.745 RESID 264 (D): HA 4.525 4.525 4.569 -0.044 RESID 264 (D): H 7.543 7.543 7.641 -0.098 N HA C CA CB H RESID 232 (L): ----- -0.529 ----- ----- ----- 0.091 RESID 233 (P): ----- -0.128 ----- ----- ----- ----- RESID 234 (D): ----- -0.288 ----- ----- ----- -0.509 RESID 235 (G): ----- ----- ----- ----- ----- 0.440 RESID 236 (W): ----- -0.046 ----- ----- ----- 0.092 RESID 237 (E): ----- -0.247 ----- ----- ----- 1.023 RESID 238 (Q): ----- 0.259 ----- ----- ----- 0.197 RESID 239 (A): ----- -0.352 ----- ----- ----- 0.124 RESID 240 (M): ----- 0.721 ----- ----- ----- -0.575 RESID 241 (T): ----- -0.229 ----- ----- ----- 0.952 RESID 242 (Q): ----- -0.259 ----- ----- ----- 0.700 RESID 243 (D): ----- 0.084 ----- ----- ----- -0.387 RESID 244 (G): ----- ----- ----- ----- ----- 0.105 RESID 245 (E): ----- -0.367 ----- ----- ----- -0.289 RESID 246 (I): ----- -0.881 ----- ----- ----- 0.182 RESID 247 (Y): ----- -0.553 ----- ----- ----- 0.024 RESID 248 (Y): ----- -0.031 ----- ----- ----- -0.019 RESID 249 (I): ----- -0.343 ----- ----- ----- 0.868 RESID 250 (N): ----- -1.335 ----- ----- ----- -0.554 RESID 251 (H): ----- -0.380 ----- ----- ----- -0.742 RESID 252 (K): ----- -0.465 ----- ----- ----- -0.303 RESID 253 (N): ----- -0.383 ----- ----- ----- -1.589 RESID 254 (K): ----- -1.627 ----- ----- ----- -0.941 RESID 255 (T): ----- -0.068 ----- ----- ----- -0.277 RESID 256 (T): ----- -0.246 ----- ----- ----- -0.520 RESID 257 (S): ----- -0.222 ----- ----- ----- 0.631 RESID 258 (W): ----- 0.549 ----- ----- ----- 0.291 RESID 259 (L): ----- -0.535 ----- ----- ----- 0.329 RESID 260 (D): ----- -1.525 ----- ----- ----- -0.836 RESID 261 (P): ----- -0.726 ----- ----- ----- ----- RESID 262 (R): ----- -0.676 ----- ----- ----- -0.648 RESID 263 (L): ----- -0.225 ----- ----- ----- -0.745 RESID 264 (D): ----- -0.044 ----- ----- ----- -0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.575 ppm Count: 36 Average Difference: 0.305 +/- 0.494 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: 0.604 ppm Count: 31 Average Difference: 0.096 +/- 0.606 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.715 -0.455 RESID 232 (L): HA 3.954 3.954 4.751 -0.797 RESID 232 (L): H 8.585 8.585 8.411 0.174 RESID 233 (P): HA 4.280 4.280 4.425 -0.145 RESID 234 (D): HA 4.218 4.218 4.457 -0.239 RESID 234 (D): H 8.308 8.308 8.691 -0.383 RESID 235 (G): H 8.677 8.677 8.273 0.404 RESID 236 (W): HA 5.777 5.777 5.751 0.026 RESID 236 (W): H 7.733 7.733 7.645 0.088 RESID 237 (E): HA 4.540 4.540 4.797 -0.257 RESID 237 (E): H 9.389 9.389 8.566 0.823 RESID 238 (Q): HA 4.354 4.354 3.630 0.724 RESID 238 (Q): H 8.815 8.815 8.586 0.229 RESID 239 (A): HA 4.223 4.223 4.551 -0.328 RESID 239 (A): H 8.531 8.531 8.574 -0.043 RESID 240 (M): HA 5.391 5.391 4.966 0.425 RESID 240 (M): H 7.854 7.854 8.439 -0.585 RESID 241 (T): HA 4.463 4.463 4.772 -0.309 RESID 241 (T): H 9.495 9.495 8.988 0.507 RESID 242 (Q): HA 3.975 3.975 4.154 -0.179 RESID 242 (Q): H 9.502 9.502 8.830 0.672 RESID 243 (D): HA 4.628 4.628 4.495 0.133 RESID 243 (D): H 7.529 7.529 7.951 -0.422 RESID 244 (G): H 7.824 7.824 7.977 -0.153 RESID 245 (E): HA 4.325 4.325 4.808 -0.483 RESID 245 (E): H 7.549 7.549 7.798 -0.249 RESID 246 (I): HA 4.465 4.465 5.395 -0.930 RESID 246 (I): H 8.593 8.593 8.595 -0.002 RESID 247 (Y): HA 4.682 4.682 5.259 -0.577 RESID 247 (Y): H 8.413 8.413 8.820 -0.407 RESID 248 (Y): HA 4.998 4.998 5.317 -0.319 RESID 248 (Y): H 8.826 8.826 8.901 -0.075 RESID 249 (I): HA 4.144 4.144 4.482 -0.338 RESID 249 (I): H 9.279 9.279 8.523 0.756 RESID 250 (N): HA 3.802 3.802 5.218 -1.416 RESID 250 (N): H 8.348 8.348 8.959 -0.611 RESID 251 (H): HA 4.103 4.103 4.417 -0.314 RESID 251 (H): H 8.580 8.580 8.760 -0.180 RESID 252 (K): HA 3.849 3.849 4.299 -0.450 RESID 252 (K): H 7.959 7.959 8.473 -0.514 RESID 253 (N): HA 4.389 4.389 4.797 -0.408 RESID 253 (N): H 6.530 6.530 8.168 -1.638 RESID 254 (K): HA 2.370 2.370 4.000 -1.630 RESID 254 (K): H 7.069 7.069 8.271 -1.202 RESID 255 (T): HA 4.607 4.607 4.683 -0.076 RESID 255 (T): H 7.365 7.365 7.664 -0.299 RESID 256 (T): HA 5.255 5.255 5.562 -0.307 RESID 256 (T): H 7.959 7.959 8.396 -0.437 RESID 257 (S): HA 4.517 4.517 4.722 -0.205 RESID 257 (S): H 9.219 9.219 8.480 0.739 RESID 258 (W): HA 5.062 5.062 4.508 0.554 RESID 258 (W): H 9.082 9.082 8.712 0.370 RESID 259 (L): HA 4.194 4.194 4.669 -0.475 RESID 259 (L): H 8.397 8.397 7.569 0.828 RESID 260 (D): HA 2.669 2.669 4.055 -1.386 RESID 260 (D): H 7.989 7.989 8.662 -0.673 RESID 261 (P): HA 3.639 3.639 4.722 -1.083 RESID 262 (R): HA 3.625 3.625 4.278 -0.653 RESID 262 (R): H 8.147 8.147 8.451 -0.304 RESID 263 (L): HA 3.991 3.991 4.288 -0.297 RESID 263 (L): H 7.075 7.075 8.162 -1.087 RESID 264 (D): HA 4.525 4.525 4.491 0.034 RESID 264 (D): H 7.543 7.543 7.612 -0.068 N HA C CA CB H RESID 232 (L): ----- -0.797 ----- ----- ----- 0.174 RESID 233 (P): ----- -0.145 ----- ----- ----- ----- RESID 234 (D): ----- -0.239 ----- ----- ----- -0.383 RESID 235 (G): ----- ----- ----- ----- ----- 0.404 RESID 236 (W): ----- 0.026 ----- ----- ----- 0.088 RESID 237 (E): ----- -0.257 ----- ----- ----- 0.823 RESID 238 (Q): ----- 0.724 ----- ----- ----- 0.229 RESID 239 (A): ----- -0.328 ----- ----- ----- -0.043 RESID 240 (M): ----- 0.425 ----- ----- ----- -0.585 RESID 241 (T): ----- -0.309 ----- ----- ----- 0.507 RESID 242 (Q): ----- -0.179 ----- ----- ----- 0.672 RESID 243 (D): ----- 0.133 ----- ----- ----- -0.422 RESID 244 (G): ----- ----- ----- ----- ----- -0.153 RESID 245 (E): ----- -0.483 ----- ----- ----- -0.249 RESID 246 (I): ----- -0.930 ----- ----- ----- -0.002 RESID 247 (Y): ----- -0.577 ----- ----- ----- -0.407 RESID 248 (Y): ----- -0.319 ----- ----- ----- -0.075 RESID 249 (I): ----- -0.338 ----- ----- ----- 0.756 RESID 250 (N): ----- -1.416 ----- ----- ----- -0.611 RESID 251 (H): ----- -0.314 ----- ----- ----- -0.180 RESID 252 (K): ----- -0.450 ----- ----- ----- -0.514 RESID 253 (N): ----- -0.408 ----- ----- ----- -1.638 RESID 254 (K): ----- -1.630 ----- ----- ----- -1.202 RESID 255 (T): ----- -0.076 ----- ----- ----- -0.299 RESID 256 (T): ----- -0.307 ----- ----- ----- -0.437 RESID 257 (S): ----- -0.205 ----- ----- ----- 0.739 RESID 258 (W): ----- 0.554 ----- ----- ----- 0.370 RESID 259 (L): ----- -0.475 ----- ----- ----- 0.828 RESID 260 (D): ----- -1.386 ----- ----- ----- -0.673 RESID 261 (P): ----- -1.083 ----- ----- ----- ----- RESID 262 (R): ----- -0.653 ----- ----- ----- -0.304 RESID 263 (L): ----- -0.297 ----- ----- ----- -1.087 RESID 264 (D): ----- 0.034 ----- ----- ----- -0.068 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.606 ppm Count: 36 Average Difference: 0.319 +/- 0.523 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: 0.604 ppm Count: 31 Average Difference: 0.121 +/- 0.602 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.679 -0.419 RESID 232 (L): HA 3.954 3.954 4.736 -0.782 RESID 232 (L): H 8.585 8.585 8.384 0.201 RESID 233 (P): HA 4.280 4.280 4.414 -0.134 RESID 234 (D): HA 4.218 4.218 4.506 -0.288 RESID 234 (D): H 8.308 8.308 8.761 -0.453 RESID 235 (G): H 8.677 8.677 8.280 0.397 RESID 236 (W): HA 5.777 5.777 5.870 -0.093 RESID 236 (W): H 7.733 7.733 7.754 -0.021 RESID 237 (E): HA 4.540 4.540 4.791 -0.251 RESID 237 (E): H 9.389 9.389 8.320 1.069 RESID 238 (Q): HA 4.354 4.354 3.701 0.653 RESID 238 (Q): H 8.815 8.815 8.558 0.257 RESID 239 (A): HA 4.223 4.223 4.484 -0.261 RESID 239 (A): H 8.531 8.531 8.353 0.178 RESID 240 (M): HA 5.391 5.391 4.927 0.464 RESID 240 (M): H 7.854 7.854 8.377 -0.523 RESID 241 (T): HA 4.463 4.463 4.677 -0.214 RESID 241 (T): H 9.495 9.495 8.994 0.501 RESID 242 (Q): HA 3.975 3.975 4.149 -0.174 RESID 242 (Q): H 9.502 9.502 8.912 0.590 RESID 243 (D): HA 4.628 4.628 4.497 0.131 RESID 243 (D): H 7.529 7.529 7.737 -0.208 RESID 244 (G): H 7.824 7.824 7.869 -0.045 RESID 245 (E): HA 4.325 4.325 4.708 -0.383 RESID 245 (E): H 7.549 7.549 7.847 -0.298 RESID 246 (I): HA 4.465 4.465 5.190 -0.725 RESID 246 (I): H 8.593 8.593 8.502 0.091 RESID 247 (Y): HA 4.682 4.682 4.996 -0.314 RESID 247 (Y): H 8.413 8.413 8.859 -0.446 RESID 248 (Y): HA 4.998 4.998 5.112 -0.114 RESID 248 (Y): H 8.826 8.826 8.806 0.020 RESID 249 (I): HA 4.144 4.144 4.452 -0.308 RESID 249 (I): H 9.279 9.279 8.630 0.649 RESID 250 (N): HA 3.802 3.802 4.939 -1.137 RESID 250 (N): H 8.348 8.348 8.789 -0.441 RESID 251 (H): HA 4.103 4.103 4.501 -0.398 RESID 251 (H): H 8.580 8.580 9.216 -0.636 RESID 252 (K): HA 3.849 3.849 4.230 -0.381 RESID 252 (K): H 7.959 7.959 8.568 -0.609 RESID 253 (N): HA 4.389 4.389 4.718 -0.329 RESID 253 (N): H 6.530 6.530 8.149 -1.619 RESID 254 (K): HA 2.370 2.370 4.031 -1.661 RESID 254 (K): H 7.069 7.069 7.938 -0.869 RESID 255 (T): HA 4.607 4.607 4.669 -0.062 RESID 255 (T): H 7.365 7.365 7.616 -0.251 RESID 256 (T): HA 5.255 5.255 5.686 -0.431 RESID 256 (T): H 7.959 7.959 8.362 -0.403 RESID 257 (S): HA 4.517 4.517 4.635 -0.118 RESID 257 (S): H 9.219 9.219 8.333 0.886 RESID 258 (W): HA 5.062 5.062 4.689 0.373 RESID 258 (W): H 9.082 9.082 8.509 0.573 RESID 259 (L): HA 4.194 4.194 4.634 -0.440 RESID 259 (L): H 8.397 8.397 7.480 0.917 RESID 260 (D): HA 2.669 2.669 4.111 -1.442 RESID 260 (D): H 7.989 7.989 8.573 -0.584 RESID 261 (P): HA 3.639 3.639 4.296 -0.657 RESID 262 (R): HA 3.625 3.625 4.297 -0.672 RESID 262 (R): H 8.147 8.147 8.063 0.084 RESID 263 (L): HA 3.991 3.991 4.259 -0.268 RESID 263 (L): H 7.075 7.075 8.907 -1.832 RESID 264 (D): HA 4.525 4.525 4.496 0.029 RESID 264 (D): H 7.543 7.543 8.261 -0.718 N HA C CA CB H RESID 232 (L): ----- -0.782 ----- ----- ----- 0.201 RESID 233 (P): ----- -0.134 ----- ----- ----- ----- RESID 234 (D): ----- -0.288 ----- ----- ----- -0.453 RESID 235 (G): ----- ----- ----- ----- ----- 0.397 RESID 236 (W): ----- -0.093 ----- ----- ----- -0.021 RESID 237 (E): ----- -0.251 ----- ----- ----- 1.069 RESID 238 (Q): ----- 0.653 ----- ----- ----- 0.257 RESID 239 (A): ----- -0.261 ----- ----- ----- 0.178 RESID 240 (M): ----- 0.464 ----- ----- ----- -0.523 RESID 241 (T): ----- -0.214 ----- ----- ----- 0.501 RESID 242 (Q): ----- -0.174 ----- ----- ----- 0.590 RESID 243 (D): ----- 0.131 ----- ----- ----- -0.208 RESID 244 (G): ----- ----- ----- ----- ----- -0.045 RESID 245 (E): ----- -0.383 ----- ----- ----- -0.298 RESID 246 (I): ----- -0.725 ----- ----- ----- 0.091 RESID 247 (Y): ----- -0.314 ----- ----- ----- -0.446 RESID 248 (Y): ----- -0.114 ----- ----- ----- 0.020 RESID 249 (I): ----- -0.308 ----- ----- ----- 0.649 RESID 250 (N): ----- -1.137 ----- ----- ----- -0.441 RESID 251 (H): ----- -0.398 ----- ----- ----- -0.636 RESID 252 (K): ----- -0.381 ----- ----- ----- -0.609 RESID 253 (N): ----- -0.329 ----- ----- ----- -1.619 RESID 254 (K): ----- -1.661 ----- ----- ----- -0.869 RESID 255 (T): ----- -0.062 ----- ----- ----- -0.251 RESID 256 (T): ----- -0.431 ----- ----- ----- -0.403 RESID 257 (S): ----- -0.118 ----- ----- ----- 0.886 RESID 258 (W): ----- 0.373 ----- ----- ----- 0.573 RESID 259 (L): ----- -0.440 ----- ----- ----- 0.917 RESID 260 (D): ----- -1.442 ----- ----- ----- -0.584 RESID 261 (P): ----- -0.657 ----- ----- ----- ----- RESID 262 (R): ----- -0.672 ----- ----- ----- 0.084 RESID 263 (L): ----- -0.268 ----- ----- ----- -1.832 RESID 264 (D): ----- 0.029 ----- ----- ----- -0.718 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.548 ppm Count: 36 Average Difference: 0.289 +/- 0.472 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: 0.673 ppm Count: 31 Average Difference: 0.114 +/- 0.674 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.660 -0.400 RESID 232 (L): HA 3.954 3.954 4.809 -0.855 RESID 232 (L): H 8.585 8.585 8.350 0.235 RESID 233 (P): HA 4.280 4.280 4.424 -0.144 RESID 234 (D): HA 4.218 4.218 4.450 -0.232 RESID 234 (D): H 8.308 8.308 8.750 -0.442 RESID 235 (G): H 8.677 8.677 8.255 0.422 RESID 236 (W): HA 5.777 5.777 5.896 -0.119 RESID 236 (W): H 7.733 7.733 7.678 0.055 RESID 237 (E): HA 4.540 4.540 4.784 -0.244 RESID 237 (E): H 9.389 9.389 8.286 1.103 RESID 238 (Q): HA 4.354 4.354 3.498 0.856 RESID 238 (Q): H 8.815 8.815 8.413 0.402 RESID 239 (A): HA 4.223 4.223 4.626 -0.403 RESID 239 (A): H 8.531 8.531 8.550 -0.019 RESID 240 (M): HA 5.391 5.391 5.011 0.380 RESID 240 (M): H 7.854 7.854 8.517 -0.663 RESID 241 (T): HA 4.463 4.463 4.802 -0.339 RESID 241 (T): H 9.495 9.495 9.001 0.494 RESID 242 (Q): HA 3.975 3.975 4.194 -0.219 RESID 242 (Q): H 9.502 9.502 8.747 0.755 RESID 243 (D): HA 4.628 4.628 4.544 0.084 RESID 243 (D): H 7.529 7.529 7.820 -0.291 RESID 244 (G): H 7.824 7.824 8.019 -0.195 RESID 245 (E): HA 4.325 4.325 4.832 -0.507 RESID 245 (E): H 7.549 7.549 7.807 -0.258 RESID 246 (I): HA 4.465 4.465 5.236 -0.771 RESID 246 (I): H 8.593 8.593 8.565 0.028 RESID 247 (Y): HA 4.682 4.682 5.080 -0.398 RESID 247 (Y): H 8.413 8.413 8.999 -0.586 RESID 248 (Y): HA 4.998 4.998 5.088 -0.090 RESID 248 (Y): H 8.826 8.826 8.795 0.031 RESID 249 (I): HA 4.144 4.144 4.394 -0.250 RESID 249 (I): H 9.279 9.279 8.469 0.810 RESID 250 (N): HA 3.802 3.802 5.019 -1.217 RESID 250 (N): H 8.348 8.348 8.306 0.042 RESID 251 (H): HA 4.103 4.103 4.479 -0.376 RESID 251 (H): H 8.580 8.580 9.322 -0.742 RESID 252 (K): HA 3.849 3.849 4.247 -0.398 RESID 252 (K): H 7.959 7.959 8.136 -0.177 RESID 253 (N): HA 4.389 4.389 4.726 -0.337 RESID 253 (N): H 6.530 6.530 8.493 -1.963 RESID 254 (K): HA 2.370 2.370 3.958 -1.588 RESID 254 (K): H 7.069 7.069 7.881 -0.812 RESID 255 (T): HA 4.607 4.607 4.587 0.020 RESID 255 (T): H 7.365 7.365 7.624 -0.259 RESID 256 (T): HA 5.255 5.255 5.508 -0.253 RESID 256 (T): H 7.959 7.959 8.341 -0.382 RESID 257 (S): HA 4.517 4.517 4.595 -0.078 RESID 257 (S): H 9.219 9.219 8.302 0.917 RESID 258 (W): HA 5.062 5.062 4.677 0.385 RESID 258 (W): H 9.082 9.082 8.677 0.405 RESID 259 (L): HA 4.194 4.194 4.710 -0.516 RESID 259 (L): H 8.397 8.397 7.831 0.566 RESID 260 (D): HA 2.669 2.669 4.072 -1.403 RESID 260 (D): H 7.989 7.989 8.730 -0.741 RESID 261 (P): HA 3.639 3.639 4.406 -0.767 RESID 262 (R): HA 3.625 3.625 4.278 -0.653 RESID 262 (R): H 8.147 8.147 8.057 0.090 RESID 263 (L): HA 3.991 3.991 4.310 -0.319 RESID 263 (L): H 7.075 7.075 8.906 -1.831 RESID 264 (D): HA 4.525 4.525 4.517 0.008 RESID 264 (D): H 7.543 7.543 8.380 -0.837 N HA C CA CB H RESID 232 (L): ----- -0.855 ----- ----- ----- 0.235 RESID 233 (P): ----- -0.144 ----- ----- ----- ----- RESID 234 (D): ----- -0.232 ----- ----- ----- -0.442 RESID 235 (G): ----- ----- ----- ----- ----- 0.422 RESID 236 (W): ----- -0.119 ----- ----- ----- 0.055 RESID 237 (E): ----- -0.244 ----- ----- ----- 1.103 RESID 238 (Q): ----- 0.856 ----- ----- ----- 0.402 RESID 239 (A): ----- -0.403 ----- ----- ----- -0.019 RESID 240 (M): ----- 0.380 ----- ----- ----- -0.663 RESID 241 (T): ----- -0.339 ----- ----- ----- 0.494 RESID 242 (Q): ----- -0.219 ----- ----- ----- 0.755 RESID 243 (D): ----- 0.084 ----- ----- ----- -0.291 RESID 244 (G): ----- ----- ----- ----- ----- -0.195 RESID 245 (E): ----- -0.507 ----- ----- ----- -0.258 RESID 246 (I): ----- -0.771 ----- ----- ----- 0.028 RESID 247 (Y): ----- -0.398 ----- ----- ----- -0.586 RESID 248 (Y): ----- -0.090 ----- ----- ----- 0.031 RESID 249 (I): ----- -0.250 ----- ----- ----- 0.810 RESID 250 (N): ----- -1.217 ----- ----- ----- 0.042 RESID 251 (H): ----- -0.376 ----- ----- ----- -0.742 RESID 252 (K): ----- -0.398 ----- ----- ----- -0.177 RESID 253 (N): ----- -0.337 ----- ----- ----- -1.963 RESID 254 (K): ----- -1.588 ----- ----- ----- -0.812 RESID 255 (T): ----- 0.020 ----- ----- ----- -0.259 RESID 256 (T): ----- -0.253 ----- ----- ----- -0.382 RESID 257 (S): ----- -0.078 ----- ----- ----- 0.917 RESID 258 (W): ----- 0.385 ----- ----- ----- 0.405 RESID 259 (L): ----- -0.516 ----- ----- ----- 0.566 RESID 260 (D): ----- -1.403 ----- ----- ----- -0.741 RESID 261 (P): ----- -0.767 ----- ----- ----- ----- RESID 262 (R): ----- -0.653 ----- ----- ----- 0.090 RESID 263 (L): ----- -0.319 ----- ----- ----- -1.831 RESID 264 (D): ----- 0.008 ----- ----- ----- -0.837 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 36 Average Difference: 0.290 +/- 0.493 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: 31 Average Difference: 0.124 +/- 0.708 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.710 -0.450 RESID 232 (L): HA 3.954 3.954 4.761 -0.807 RESID 232 (L): H 8.585 8.585 8.428 0.157 RESID 233 (P): HA 4.280 4.280 4.389 -0.109 RESID 234 (D): HA 4.218 4.218 4.484 -0.266 RESID 234 (D): H 8.308 8.308 8.758 -0.450 RESID 235 (G): H 8.677 8.677 8.252 0.425 RESID 236 (W): HA 5.777 5.777 5.771 0.006 RESID 236 (W): H 7.733 7.733 7.717 0.016 RESID 237 (E): HA 4.540 4.540 4.786 -0.246 RESID 237 (E): H 9.389 9.389 8.419 0.970 RESID 238 (Q): HA 4.354 4.354 3.698 0.656 RESID 238 (Q): H 8.815 8.815 8.464 0.351 RESID 239 (A): HA 4.223 4.223 4.562 -0.339 RESID 239 (A): H 8.531 8.531 8.707 -0.176 RESID 240 (M): HA 5.391 5.391 5.080 0.311 RESID 240 (M): H 7.854 7.854 8.454 -0.600 RESID 241 (T): HA 4.463 4.463 4.714 -0.251 RESID 241 (T): H 9.495 9.495 9.054 0.441 RESID 242 (Q): HA 3.975 3.975 4.195 -0.220 RESID 242 (Q): H 9.502 9.502 8.718 0.784 RESID 243 (D): HA 4.628 4.628 4.585 0.043 RESID 243 (D): H 7.529 7.529 7.759 -0.230 RESID 244 (G): H 7.824 7.824 8.057 -0.234 RESID 245 (E): HA 4.325 4.325 4.817 -0.492 RESID 245 (E): H 7.549 7.549 7.773 -0.224 RESID 246 (I): HA 4.465 4.465 5.280 -0.815 RESID 246 (I): H 8.593 8.593 8.638 -0.045 RESID 247 (Y): HA 4.682 4.682 5.438 -0.756 RESID 247 (Y): H 8.413 8.413 8.780 -0.367 RESID 248 (Y): HA 4.998 4.998 5.162 -0.164 RESID 248 (Y): H 8.826 8.826 8.823 0.003 RESID 249 (I): HA 4.144 4.144 4.532 -0.388 RESID 249 (I): H 9.279 9.279 8.235 1.044 RESID 250 (N): HA 3.802 3.802 5.105 -1.303 RESID 250 (N): H 8.348 8.348 8.840 -0.492 RESID 251 (H): HA 4.103 4.103 4.426 -0.323 RESID 251 (H): H 8.580 8.580 9.226 -0.646 RESID 252 (K): HA 3.849 3.849 4.344 -0.495 RESID 252 (K): H 7.959 7.959 8.131 -0.172 RESID 253 (N): HA 4.389 4.389 4.752 -0.363 RESID 253 (N): H 6.530 6.530 8.281 -1.751 RESID 254 (K): HA 2.370 2.370 4.013 -1.643 RESID 254 (K): H 7.069 7.069 8.018 -0.949 RESID 255 (T): HA 4.607 4.607 4.646 -0.039 RESID 255 (T): H 7.365 7.365 7.649 -0.284 RESID 256 (T): HA 5.255 5.255 5.409 -0.154 RESID 256 (T): H 7.959 7.959 8.415 -0.456 RESID 257 (S): HA 4.517 4.517 4.716 -0.199 RESID 257 (S): H 9.219 9.219 8.657 0.562 RESID 258 (W): HA 5.062 5.062 4.507 0.555 RESID 258 (W): H 9.082 9.082 8.689 0.393 RESID 259 (L): HA 4.194 4.194 4.633 -0.439 RESID 259 (L): H 8.397 8.397 7.608 0.789 RESID 260 (D): HA 2.669 2.669 3.796 -1.127 RESID 260 (D): H 7.989 7.989 8.448 -0.459 RESID 261 (P): HA 3.639 3.639 4.333 -0.694 RESID 262 (R): HA 3.625 3.625 4.221 -0.596 RESID 262 (R): H 8.147 8.147 8.846 -0.699 RESID 263 (L): HA 3.991 3.991 4.345 -0.354 RESID 263 (L): H 7.075 7.075 7.618 -0.543 RESID 264 (D): HA 4.525 4.525 4.521 0.004 RESID 264 (D): H 7.543 7.543 7.672 -0.129 N HA C CA CB H RESID 232 (L): ----- -0.807 ----- ----- ----- 0.157 RESID 233 (P): ----- -0.109 ----- ----- ----- ----- RESID 234 (D): ----- -0.266 ----- ----- ----- -0.450 RESID 235 (G): ----- ----- ----- ----- ----- 0.425 RESID 236 (W): ----- 0.006 ----- ----- ----- 0.016 RESID 237 (E): ----- -0.246 ----- ----- ----- 0.970 RESID 238 (Q): ----- 0.656 ----- ----- ----- 0.351 RESID 239 (A): ----- -0.339 ----- ----- ----- -0.176 RESID 240 (M): ----- 0.311 ----- ----- ----- -0.600 RESID 241 (T): ----- -0.251 ----- ----- ----- 0.441 RESID 242 (Q): ----- -0.220 ----- ----- ----- 0.784 RESID 243 (D): ----- 0.043 ----- ----- ----- -0.230 RESID 244 (G): ----- ----- ----- ----- ----- -0.234 RESID 245 (E): ----- -0.492 ----- ----- ----- -0.224 RESID 246 (I): ----- -0.815 ----- ----- ----- -0.045 RESID 247 (Y): ----- -0.756 ----- ----- ----- -0.367 RESID 248 (Y): ----- -0.164 ----- ----- ----- 0.003 RESID 249 (I): ----- -0.388 ----- ----- ----- 1.044 RESID 250 (N): ----- -1.303 ----- ----- ----- -0.492 RESID 251 (H): ----- -0.323 ----- ----- ----- -0.646 RESID 252 (K): ----- -0.495 ----- ----- ----- -0.172 RESID 253 (N): ----- -0.363 ----- ----- ----- -1.751 RESID 254 (K): ----- -1.643 ----- ----- ----- -0.949 RESID 255 (T): ----- -0.039 ----- ----- ----- -0.284 RESID 256 (T): ----- -0.154 ----- ----- ----- -0.456 RESID 257 (S): ----- -0.199 ----- ----- ----- 0.562 RESID 258 (W): ----- 0.555 ----- ----- ----- 0.393 RESID 259 (L): ----- -0.439 ----- ----- ----- 0.789 RESID 260 (D): ----- -1.127 ----- ----- ----- -0.459 RESID 261 (P): ----- -0.694 ----- ----- ----- ----- RESID 262 (R): ----- -0.596 ----- ----- ----- -0.699 RESID 263 (L): ----- -0.354 ----- ----- ----- -0.543 RESID 264 (D): ----- 0.004 ----- ----- ----- -0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 36 Average Difference: 0.305 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 31 Average Difference: 0.096 +/- 0.601 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.675 -0.415 RESID 232 (L): HA 3.954 3.954 4.620 -0.666 RESID 232 (L): H 8.585 8.585 8.274 0.311 RESID 233 (P): HA 4.280 4.280 4.388 -0.108 RESID 234 (D): HA 4.218 4.218 4.499 -0.281 RESID 234 (D): H 8.308 8.308 8.675 -0.367 RESID 235 (G): H 8.677 8.677 8.209 0.468 RESID 236 (W): HA 5.777 5.777 5.743 0.034 RESID 236 (W): H 7.733 7.733 7.613 0.120 RESID 237 (E): HA 4.540 4.540 4.800 -0.260 RESID 237 (E): H 9.389 9.389 8.473 0.916 RESID 238 (Q): HA 4.354 4.354 3.700 0.654 RESID 238 (Q): H 8.815 8.815 8.524 0.291 RESID 239 (A): HA 4.223 4.223 4.568 -0.345 RESID 239 (A): H 8.531 8.531 8.662 -0.131 RESID 240 (M): HA 5.391 5.391 4.729 0.662 RESID 240 (M): H 7.854 7.854 8.435 -0.581 RESID 241 (T): HA 4.463 4.463 4.750 -0.287 RESID 241 (T): H 9.495 9.495 8.666 0.829 RESID 242 (Q): HA 3.975 3.975 4.150 -0.175 RESID 242 (Q): H 9.502 9.502 9.007 0.495 RESID 243 (D): HA 4.628 4.628 4.511 0.117 RESID 243 (D): H 7.529 7.529 7.625 -0.096 RESID 244 (G): H 7.824 7.824 7.971 -0.147 RESID 245 (E): HA 4.325 4.325 4.816 -0.491 RESID 245 (E): H 7.549 7.549 7.813 -0.264 RESID 246 (I): HA 4.465 4.465 5.201 -0.736 RESID 246 (I): H 8.593 8.593 8.534 0.059 RESID 247 (Y): HA 4.682 4.682 5.215 -0.533 RESID 247 (Y): H 8.413 8.413 8.772 -0.359 RESID 248 (Y): HA 4.998 4.998 5.133 -0.135 RESID 248 (Y): H 8.826 8.826 8.817 0.009 RESID 249 (I): HA 4.144 4.144 4.501 -0.357 RESID 249 (I): H 9.279 9.279 8.657 0.622 RESID 250 (N): HA 3.802 3.802 5.060 -1.258 RESID 250 (N): H 8.348 8.348 8.595 -0.247 RESID 251 (H): HA 4.103 4.103 4.516 -0.413 RESID 251 (H): H 8.580 8.580 8.862 -0.282 RESID 252 (K): HA 3.849 3.849 4.253 -0.404 RESID 252 (K): H 7.959 7.959 8.195 -0.236 RESID 253 (N): HA 4.389 4.389 4.806 -0.417 RESID 253 (N): H 6.530 6.530 8.420 -1.890 RESID 254 (K): HA 2.370 2.370 3.982 -1.612 RESID 254 (K): H 7.069 7.069 7.932 -0.863 RESID 255 (T): HA 4.607 4.607 4.614 -0.007 RESID 255 (T): H 7.365 7.365 7.606 -0.241 RESID 256 (T): HA 5.255 5.255 5.359 -0.104 RESID 256 (T): H 7.959 7.959 8.501 -0.541 RESID 257 (S): HA 4.517 4.517 4.710 -0.193 RESID 257 (S): H 9.219 9.219 8.359 0.860 RESID 258 (W): HA 5.062 5.062 4.503 0.559 RESID 258 (W): H 9.082 9.082 8.679 0.403 RESID 259 (L): HA 4.194 4.194 4.659 -0.465 RESID 259 (L): H 8.397 8.397 7.668 0.729 RESID 260 (D): HA 2.669 2.669 4.149 -1.480 RESID 260 (D): H 7.989 7.989 8.760 -0.771 RESID 261 (P): HA 3.639 3.639 4.339 -0.700 RESID 262 (R): HA 3.625 3.625 4.254 -0.629 RESID 262 (R): H 8.147 8.147 8.608 -0.461 RESID 263 (L): HA 3.991 3.991 4.297 -0.306 RESID 263 (L): H 7.075 7.075 7.702 -0.627 RESID 264 (D): HA 4.525 4.525 4.491 0.034 RESID 264 (D): H 7.543 7.543 7.588 -0.045 N HA C CA CB H RESID 232 (L): ----- -0.666 ----- ----- ----- 0.311 RESID 233 (P): ----- -0.108 ----- ----- ----- ----- RESID 234 (D): ----- -0.281 ----- ----- ----- -0.367 RESID 235 (G): ----- ----- ----- ----- ----- 0.468 RESID 236 (W): ----- 0.034 ----- ----- ----- 0.120 RESID 237 (E): ----- -0.260 ----- ----- ----- 0.916 RESID 238 (Q): ----- 0.654 ----- ----- ----- 0.291 RESID 239 (A): ----- -0.345 ----- ----- ----- -0.131 RESID 240 (M): ----- 0.662 ----- ----- ----- -0.581 RESID 241 (T): ----- -0.287 ----- ----- ----- 0.829 RESID 242 (Q): ----- -0.175 ----- ----- ----- 0.495 RESID 243 (D): ----- 0.117 ----- ----- ----- -0.096 RESID 244 (G): ----- ----- ----- ----- ----- -0.147 RESID 245 (E): ----- -0.491 ----- ----- ----- -0.264 RESID 246 (I): ----- -0.736 ----- ----- ----- 0.059 RESID 247 (Y): ----- -0.533 ----- ----- ----- -0.359 RESID 248 (Y): ----- -0.135 ----- ----- ----- 0.009 RESID 249 (I): ----- -0.357 ----- ----- ----- 0.622 RESID 250 (N): ----- -1.258 ----- ----- ----- -0.247 RESID 251 (H): ----- -0.413 ----- ----- ----- -0.282 RESID 252 (K): ----- -0.404 ----- ----- ----- -0.236 RESID 253 (N): ----- -0.417 ----- ----- ----- -1.890 RESID 254 (K): ----- -1.612 ----- ----- ----- -0.863 RESID 255 (T): ----- -0.007 ----- ----- ----- -0.241 RESID 256 (T): ----- -0.104 ----- ----- ----- -0.541 RESID 257 (S): ----- -0.193 ----- ----- ----- 0.860 RESID 258 (W): ----- 0.559 ----- ----- ----- 0.403 RESID 259 (L): ----- -0.465 ----- ----- ----- 0.729 RESID 260 (D): ----- -1.480 ----- ----- ----- -0.771 RESID 261 (P): ----- -0.700 ----- ----- ----- ----- RESID 262 (R): ----- -0.629 ----- ----- ----- -0.461 RESID 263 (L): ----- -0.306 ----- ----- ----- -0.627 RESID 264 (D): ----- 0.034 ----- ----- ----- -0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.570 ppm Count: 36 Average Difference: 0.282 +/- 0.503 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: 0.590 ppm Count: 31 Average Difference: 0.066 +/- 0.596 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.690 -0.430 RESID 232 (L): HA 3.954 3.954 4.631 -0.677 RESID 232 (L): H 8.585 8.585 8.457 0.128 RESID 233 (P): HA 4.280 4.280 4.424 -0.144 RESID 234 (D): HA 4.218 4.218 4.473 -0.255 RESID 234 (D): H 8.308 8.308 8.786 -0.478 RESID 235 (G): H 8.677 8.677 8.292 0.385 RESID 236 (W): HA 5.777 5.777 5.877 -0.100 RESID 236 (W): H 7.733 7.733 7.674 0.059 RESID 237 (E): HA 4.540 4.540 4.697 -0.157 RESID 237 (E): H 9.389 9.389 8.364 1.025 RESID 238 (Q): HA 4.354 4.354 3.627 0.727 RESID 238 (Q): H 8.815 8.815 8.439 0.376 RESID 239 (A): HA 4.223 4.223 4.492 -0.269 RESID 239 (A): H 8.531 8.531 8.600 -0.069 RESID 240 (M): HA 5.391 5.391 4.966 0.425 RESID 240 (M): H 7.854 7.854 8.357 -0.503 RESID 241 (T): HA 4.463 4.463 4.739 -0.276 RESID 241 (T): H 9.495 9.495 8.938 0.557 RESID 242 (Q): HA 3.975 3.975 4.151 -0.176 RESID 242 (Q): H 9.502 9.502 8.859 0.643 RESID 243 (D): HA 4.628 4.628 4.545 0.083 RESID 243 (D): H 7.529 7.529 8.150 -0.621 RESID 244 (G): H 7.824 7.824 7.932 -0.108 RESID 245 (E): HA 4.325 4.325 4.792 -0.467 RESID 245 (E): H 7.549 7.549 7.811 -0.262 RESID 246 (I): HA 4.465 4.465 5.305 -0.840 RESID 246 (I): H 8.593 8.593 8.637 -0.044 RESID 247 (Y): HA 4.682 4.682 5.237 -0.555 RESID 247 (Y): H 8.413 8.413 8.753 -0.340 RESID 248 (Y): HA 4.998 4.998 5.088 -0.090 RESID 248 (Y): H 8.826 8.826 8.881 -0.055 RESID 249 (I): HA 4.144 4.144 4.388 -0.244 RESID 249 (I): H 9.279 9.279 8.738 0.541 RESID 250 (N): HA 3.802 3.802 5.129 -1.327 RESID 250 (N): H 8.348 8.348 8.366 -0.018 RESID 251 (H): HA 4.103 4.103 4.348 -0.245 RESID 251 (H): H 8.580 8.580 8.966 -0.386 RESID 252 (K): HA 3.849 3.849 4.252 -0.403 RESID 252 (K): H 7.959 7.959 7.912 0.047 RESID 253 (N): HA 4.389 4.389 4.739 -0.350 RESID 253 (N): H 6.530 6.530 8.117 -1.587 RESID 254 (K): HA 2.370 2.370 3.977 -1.607 RESID 254 (K): H 7.069 7.069 8.200 -1.131 RESID 255 (T): HA 4.607 4.607 4.599 0.008 RESID 255 (T): H 7.365 7.365 7.537 -0.172 RESID 256 (T): HA 5.255 5.255 5.406 -0.151 RESID 256 (T): H 7.959 7.959 8.409 -0.450 RESID 257 (S): HA 4.517 4.517 4.700 -0.183 RESID 257 (S): H 9.219 9.219 8.483 0.736 RESID 258 (W): HA 5.062 5.062 4.651 0.411 RESID 258 (W): H 9.082 9.082 8.780 0.302 RESID 259 (L): HA 4.194 4.194 4.679 -0.485 RESID 259 (L): H 8.397 8.397 7.846 0.551 RESID 260 (D): HA 2.669 2.669 4.017 -1.348 RESID 260 (D): H 7.989 7.989 8.497 -0.508 RESID 261 (P): HA 3.639 3.639 4.313 -0.674 RESID 262 (R): HA 3.625 3.625 4.280 -0.655 RESID 262 (R): H 8.147 8.147 8.404 -0.257 RESID 263 (L): HA 3.991 3.991 4.277 -0.286 RESID 263 (L): H 7.075 7.075 7.793 -0.718 RESID 264 (D): HA 4.525 4.525 4.489 0.036 RESID 264 (D): H 7.543 7.543 7.583 -0.040 N HA C CA CB H RESID 232 (L): ----- -0.677 ----- ----- ----- 0.128 RESID 233 (P): ----- -0.144 ----- ----- ----- ----- RESID 234 (D): ----- -0.255 ----- ----- ----- -0.478 RESID 235 (G): ----- ----- ----- ----- ----- 0.385 RESID 236 (W): ----- -0.100 ----- ----- ----- 0.059 RESID 237 (E): ----- -0.157 ----- ----- ----- 1.025 RESID 238 (Q): ----- 0.727 ----- ----- ----- 0.376 RESID 239 (A): ----- -0.269 ----- ----- ----- -0.069 RESID 240 (M): ----- 0.425 ----- ----- ----- -0.503 RESID 241 (T): ----- -0.276 ----- ----- ----- 0.557 RESID 242 (Q): ----- -0.176 ----- ----- ----- 0.643 RESID 243 (D): ----- 0.083 ----- ----- ----- -0.621 RESID 244 (G): ----- ----- ----- ----- ----- -0.108 RESID 245 (E): ----- -0.467 ----- ----- ----- -0.262 RESID 246 (I): ----- -0.840 ----- ----- ----- -0.044 RESID 247 (Y): ----- -0.555 ----- ----- ----- -0.340 RESID 248 (Y): ----- -0.090 ----- ----- ----- -0.055 RESID 249 (I): ----- -0.244 ----- ----- ----- 0.541 RESID 250 (N): ----- -1.327 ----- ----- ----- -0.018 RESID 251 (H): ----- -0.245 ----- ----- ----- -0.386 RESID 252 (K): ----- -0.403 ----- ----- ----- 0.047 RESID 253 (N): ----- -0.350 ----- ----- ----- -1.587 RESID 254 (K): ----- -1.607 ----- ----- ----- -1.131 RESID 255 (T): ----- 0.008 ----- ----- ----- -0.172 RESID 256 (T): ----- -0.151 ----- ----- ----- -0.450 RESID 257 (S): ----- -0.183 ----- ----- ----- 0.736 RESID 258 (W): ----- 0.411 ----- ----- ----- 0.302 RESID 259 (L): ----- -0.485 ----- ----- ----- 0.551 RESID 260 (D): ----- -1.348 ----- ----- ----- -0.508 RESID 261 (P): ----- -0.674 ----- ----- ----- ----- RESID 262 (R): ----- -0.655 ----- ----- ----- -0.257 RESID 263 (L): ----- -0.286 ----- ----- ----- -0.718 RESID 264 (D): ----- 0.036 ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.554 ppm Count: 36 Average Difference: 0.285 +/- 0.482 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: 0.551 ppm Count: 31 Average Difference: 0.077 +/- 0.554 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.636 -0.376 RESID 232 (L): HA 3.954 3.954 4.695 -0.741 RESID 232 (L): H 8.585 8.585 8.465 0.120 RESID 233 (P): HA 4.280 4.280 4.431 -0.151 RESID 234 (D): HA 4.218 4.218 4.456 -0.238 RESID 234 (D): H 8.308 8.308 8.770 -0.462 RESID 235 (G): H 8.677 8.677 8.228 0.449 RESID 236 (W): HA 5.777 5.777 5.766 0.011 RESID 236 (W): H 7.733 7.733 7.569 0.164 RESID 237 (E): HA 4.540 4.540 4.843 -0.303 RESID 237 (E): H 9.389 9.389 8.434 0.955 RESID 238 (Q): HA 4.354 4.354 3.678 0.676 RESID 238 (Q): H 8.815 8.815 8.585 0.230 RESID 239 (A): HA 4.223 4.223 4.599 -0.376 RESID 239 (A): H 8.531 8.531 8.682 -0.151 RESID 240 (M): HA 5.391 5.391 5.013 0.378 RESID 240 (M): H 7.854 7.854 8.464 -0.610 RESID 241 (T): HA 4.463 4.463 4.676 -0.213 RESID 241 (T): H 9.495 9.495 8.819 0.676 RESID 242 (Q): HA 3.975 3.975 4.161 -0.186 RESID 242 (Q): H 9.502 9.502 8.886 0.616 RESID 243 (D): HA 4.628 4.628 4.498 0.130 RESID 243 (D): H 7.529 7.529 7.617 -0.088 RESID 244 (G): H 7.824 7.824 7.852 -0.028 RESID 245 (E): HA 4.325 4.325 4.862 -0.537 RESID 245 (E): H 7.549 7.549 7.822 -0.273 RESID 246 (I): HA 4.465 4.465 5.223 -0.758 RESID 246 (I): H 8.593 8.593 8.505 0.088 RESID 247 (Y): HA 4.682 4.682 5.469 -0.787 RESID 247 (Y): H 8.413 8.413 8.849 -0.436 RESID 248 (Y): HA 4.998 4.998 5.226 -0.228 RESID 248 (Y): H 8.826 8.826 9.066 -0.240 RESID 249 (I): HA 4.144 4.144 4.477 -0.333 RESID 249 (I): H 9.279 9.279 8.408 0.871 RESID 250 (N): HA 3.802 3.802 5.065 -1.263 RESID 250 (N): H 8.348 8.348 8.472 -0.124 RESID 251 (H): HA 4.103 4.103 4.476 -0.373 RESID 251 (H): H 8.580 8.580 8.808 -0.228 RESID 252 (K): HA 3.849 3.849 4.257 -0.408 RESID 252 (K): H 7.959 7.959 8.153 -0.194 RESID 253 (N): HA 4.389 4.389 4.789 -0.400 RESID 253 (N): H 6.530 6.530 8.234 -1.704 RESID 254 (K): HA 2.370 2.370 3.995 -1.625 RESID 254 (K): H 7.069 7.069 8.142 -1.073 RESID 255 (T): HA 4.607 4.607 4.606 0.001 RESID 255 (T): H 7.365 7.365 7.593 -0.228 RESID 256 (T): HA 5.255 5.255 5.055 0.200 RESID 256 (T): H 7.959 7.959 8.405 -0.446 RESID 257 (S): HA 4.517 4.517 4.731 -0.213 RESID 257 (S): H 9.219 9.219 8.654 0.565 RESID 258 (W): HA 5.062 5.062 4.617 0.445 RESID 258 (W): H 9.082 9.082 8.612 0.470 RESID 259 (L): HA 4.194 4.194 4.619 -0.425 RESID 259 (L): H 8.397 8.397 7.899 0.498 RESID 260 (D): HA 2.669 2.669 3.944 -1.275 RESID 260 (D): H 7.989 7.989 8.457 -0.468 RESID 261 (P): HA 3.639 3.639 4.305 -0.666 RESID 262 (R): HA 3.625 3.625 4.244 -0.619 RESID 262 (R): H 8.147 8.147 8.721 -0.574 RESID 263 (L): HA 3.991 3.991 4.183 -0.192 RESID 263 (L): H 7.075 7.075 8.015 -0.940 RESID 264 (D): HA 4.525 4.525 4.517 0.008 RESID 264 (D): H 7.543 7.543 7.723 -0.180 N HA C CA CB H RESID 232 (L): ----- -0.741 ----- ----- ----- 0.120 RESID 233 (P): ----- -0.151 ----- ----- ----- ----- RESID 234 (D): ----- -0.238 ----- ----- ----- -0.462 RESID 235 (G): ----- ----- ----- ----- ----- 0.449 RESID 236 (W): ----- 0.011 ----- ----- ----- 0.164 RESID 237 (E): ----- -0.303 ----- ----- ----- 0.955 RESID 238 (Q): ----- 0.676 ----- ----- ----- 0.230 RESID 239 (A): ----- -0.376 ----- ----- ----- -0.151 RESID 240 (M): ----- 0.378 ----- ----- ----- -0.610 RESID 241 (T): ----- -0.213 ----- ----- ----- 0.676 RESID 242 (Q): ----- -0.186 ----- ----- ----- 0.616 RESID 243 (D): ----- 0.130 ----- ----- ----- -0.088 RESID 244 (G): ----- ----- ----- ----- ----- -0.028 RESID 245 (E): ----- -0.537 ----- ----- ----- -0.273 RESID 246 (I): ----- -0.758 ----- ----- ----- 0.088 RESID 247 (Y): ----- -0.787 ----- ----- ----- -0.436 RESID 248 (Y): ----- -0.228 ----- ----- ----- -0.240 RESID 249 (I): ----- -0.333 ----- ----- ----- 0.871 RESID 250 (N): ----- -1.263 ----- ----- ----- -0.124 RESID 251 (H): ----- -0.373 ----- ----- ----- -0.228 RESID 252 (K): ----- -0.408 ----- ----- ----- -0.194 RESID 253 (N): ----- -0.400 ----- ----- ----- -1.704 RESID 254 (K): ----- -1.625 ----- ----- ----- -1.073 RESID 255 (T): ----- 0.001 ----- ----- ----- -0.228 RESID 256 (T): ----- 0.200 ----- ----- ----- -0.446 RESID 257 (S): ----- -0.213 ----- ----- ----- 0.565 RESID 258 (W): ----- 0.445 ----- ----- ----- 0.470 RESID 259 (L): ----- -0.425 ----- ----- ----- 0.498 RESID 260 (D): ----- -1.275 ----- ----- ----- -0.468 RESID 261 (P): ----- -0.666 ----- ----- ----- ----- RESID 262 (R): ----- -0.619 ----- ----- ----- -0.574 RESID 263 (L): ----- -0.192 ----- ----- ----- -0.940 RESID 264 (D): ----- 0.008 ----- ----- ----- -0.180 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 36 Average Difference: 0.280 +/- 0.490 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: 0.580 ppm Count: 31 Average Difference: 0.089 +/- 0.582 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.712 -0.452 RESID 232 (L): HA 3.954 3.954 4.819 -0.865 RESID 232 (L): H 8.585 8.585 8.308 0.277 RESID 233 (P): HA 4.280 4.280 4.446 -0.166 RESID 234 (D): HA 4.218 4.218 4.482 -0.264 RESID 234 (D): H 8.308 8.308 8.640 -0.332 RESID 235 (G): H 8.677 8.677 8.060 0.617 RESID 236 (W): HA 5.777 5.777 5.844 -0.067 RESID 236 (W): H 7.733 7.733 7.692 0.041 RESID 237 (E): HA 4.540 4.540 4.672 -0.132 RESID 237 (E): H 9.389 9.389 8.444 0.945 RESID 238 (Q): HA 4.354 4.354 3.838 0.516 RESID 238 (Q): H 8.815 8.815 8.281 0.534 RESID 239 (A): HA 4.223 4.223 4.583 -0.360 RESID 239 (A): H 8.531 8.531 8.577 -0.046 RESID 240 (M): HA 5.391 5.391 4.698 0.693 RESID 240 (M): H 7.854 7.854 8.456 -0.602 RESID 241 (T): HA 4.463 4.463 4.689 -0.226 RESID 241 (T): H 9.495 9.495 8.634 0.861 RESID 242 (Q): HA 3.975 3.975 4.183 -0.208 RESID 242 (Q): H 9.502 9.502 8.922 0.580 RESID 243 (D): HA 4.628 4.628 4.516 0.112 RESID 243 (D): H 7.529 7.529 7.628 -0.099 RESID 244 (G): H 7.824 7.824 7.805 0.019 RESID 245 (E): HA 4.325 4.325 4.696 -0.371 RESID 245 (E): H 7.549 7.549 7.843 -0.294 RESID 246 (I): HA 4.465 4.465 5.194 -0.729 RESID 246 (I): H 8.593 8.593 8.457 0.136 RESID 247 (Y): HA 4.682 4.682 5.437 -0.755 RESID 247 (Y): H 8.413 8.413 8.839 -0.426 RESID 248 (Y): HA 4.998 4.998 5.195 -0.197 RESID 248 (Y): H 8.826 8.826 8.922 -0.096 RESID 249 (I): HA 4.144 4.144 4.510 -0.366 RESID 249 (I): H 9.279 9.279 8.445 0.834 RESID 250 (N): HA 3.802 3.802 5.168 -1.366 RESID 250 (N): H 8.348 8.348 8.905 -0.557 RESID 251 (H): HA 4.103 4.103 4.535 -0.432 RESID 251 (H): H 8.580 8.580 9.214 -0.634 RESID 252 (K): HA 3.849 3.849 4.288 -0.439 RESID 252 (K): H 7.959 7.959 8.290 -0.331 RESID 253 (N): HA 4.389 4.389 4.791 -0.402 RESID 253 (N): H 6.530 6.530 8.022 -1.492 RESID 254 (K): HA 2.370 2.370 3.979 -1.609 RESID 254 (K): H 7.069 7.069 8.165 -1.096 RESID 255 (T): HA 4.607 4.607 4.698 -0.091 RESID 255 (T): H 7.365 7.365 7.638 -0.273 RESID 256 (T): HA 5.255 5.255 5.405 -0.150 RESID 256 (T): H 7.959 7.959 8.372 -0.413 RESID 257 (S): HA 4.517 4.517 4.752 -0.235 RESID 257 (S): H 9.219 9.219 8.592 0.627 RESID 258 (W): HA 5.062 5.062 4.512 0.550 RESID 258 (W): H 9.082 9.082 8.762 0.320 RESID 259 (L): HA 4.194 4.194 4.702 -0.508 RESID 259 (L): H 8.397 8.397 7.990 0.407 RESID 260 (D): HA 2.669 2.669 3.952 -1.283 RESID 260 (D): H 7.989 7.989 8.584 -0.595 RESID 261 (P): HA 3.639 3.639 4.297 -0.658 RESID 262 (R): HA 3.625 3.625 4.293 -0.668 RESID 262 (R): H 8.147 8.147 8.499 -0.352 RESID 263 (L): HA 3.991 3.991 4.281 -0.290 RESID 263 (L): H 7.075 7.075 7.787 -0.712 RESID 264 (D): HA 4.525 4.525 4.522 0.003 RESID 264 (D): H 7.543 7.543 7.684 -0.141 N HA C CA CB H RESID 232 (L): ----- -0.865 ----- ----- ----- 0.277 RESID 233 (P): ----- -0.166 ----- ----- ----- ----- RESID 234 (D): ----- -0.264 ----- ----- ----- -0.332 RESID 235 (G): ----- ----- ----- ----- ----- 0.617 RESID 236 (W): ----- -0.067 ----- ----- ----- 0.041 RESID 237 (E): ----- -0.132 ----- ----- ----- 0.945 RESID 238 (Q): ----- 0.516 ----- ----- ----- 0.534 RESID 239 (A): ----- -0.360 ----- ----- ----- -0.046 RESID 240 (M): ----- 0.693 ----- ----- ----- -0.602 RESID 241 (T): ----- -0.226 ----- ----- ----- 0.861 RESID 242 (Q): ----- -0.208 ----- ----- ----- 0.580 RESID 243 (D): ----- 0.112 ----- ----- ----- -0.099 RESID 244 (G): ----- ----- ----- ----- ----- 0.019 RESID 245 (E): ----- -0.371 ----- ----- ----- -0.294 RESID 246 (I): ----- -0.729 ----- ----- ----- 0.136 RESID 247 (Y): ----- -0.755 ----- ----- ----- -0.426 RESID 248 (Y): ----- -0.197 ----- ----- ----- -0.096 RESID 249 (I): ----- -0.366 ----- ----- ----- 0.834 RESID 250 (N): ----- -1.366 ----- ----- ----- -0.557 RESID 251 (H): ----- -0.432 ----- ----- ----- -0.634 RESID 252 (K): ----- -0.439 ----- ----- ----- -0.331 RESID 253 (N): ----- -0.402 ----- ----- ----- -1.492 RESID 254 (K): ----- -1.609 ----- ----- ----- -1.096 RESID 255 (T): ----- -0.091 ----- ----- ----- -0.273 RESID 256 (T): ----- -0.150 ----- ----- ----- -0.413 RESID 257 (S): ----- -0.235 ----- ----- ----- 0.627 RESID 258 (W): ----- 0.550 ----- ----- ----- 0.320 RESID 259 (L): ----- -0.508 ----- ----- ----- 0.407 RESID 260 (D): ----- -1.283 ----- ----- ----- -0.595 RESID 261 (P): ----- -0.658 ----- ----- ----- ----- RESID 262 (R): ----- -0.668 ----- ----- ----- -0.352 RESID 263 (L): ----- -0.290 ----- ----- ----- -0.712 RESID 264 (D): ----- 0.003 ----- ----- ----- -0.141 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.574 ppm Count: 36 Average Difference: 0.307 +/- 0.492 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: 0.578 ppm Count: 31 Average Difference: 0.074 +/- 0.582 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.661 -0.401 RESID 232 (L): HA 3.954 3.954 4.736 -0.782 RESID 232 (L): H 8.585 8.585 8.469 0.116 RESID 233 (P): HA 4.280 4.280 4.460 -0.180 RESID 234 (D): HA 4.218 4.218 4.525 -0.307 RESID 234 (D): H 8.308 8.308 8.611 -0.303 RESID 235 (G): H 8.677 8.677 8.221 0.456 RESID 236 (W): HA 5.777 5.777 5.776 0.001 RESID 236 (W): H 7.733 7.733 7.623 0.110 RESID 237 (E): HA 4.540 4.540 4.814 -0.274 RESID 237 (E): H 9.389 9.389 8.369 1.020 RESID 238 (Q): HA 4.354 4.354 3.654 0.700 RESID 238 (Q): H 8.815 8.815 8.466 0.349 RESID 239 (A): HA 4.223 4.223 4.645 -0.422 RESID 239 (A): H 8.531 8.531 8.670 -0.139 RESID 240 (M): HA 5.391 5.391 5.155 0.236 RESID 240 (M): H 7.854 7.854 8.492 -0.638 RESID 241 (T): HA 4.463 4.463 4.717 -0.254 RESID 241 (T): H 9.495 9.495 9.043 0.452 RESID 242 (Q): HA 3.975 3.975 4.179 -0.204 RESID 242 (Q): H 9.502 9.502 8.879 0.623 RESID 243 (D): HA 4.628 4.628 4.560 0.068 RESID 243 (D): H 7.529 7.529 7.696 -0.167 RESID 244 (G): H 7.824 7.824 8.018 -0.194 RESID 245 (E): HA 4.325 4.325 4.836 -0.511 RESID 245 (E): H 7.549 7.549 7.801 -0.252 RESID 246 (I): HA 4.465 4.465 5.072 -0.607 RESID 246 (I): H 8.593 8.593 8.627 -0.034 RESID 247 (Y): HA 4.682 4.682 5.354 -0.672 RESID 247 (Y): H 8.413 8.413 8.887 -0.474 RESID 248 (Y): HA 4.998 4.998 5.049 -0.051 RESID 248 (Y): H 8.826 8.826 8.982 -0.156 RESID 249 (I): HA 4.144 4.144 4.583 -0.439 RESID 249 (I): H 9.279 9.279 8.351 0.928 RESID 250 (N): HA 3.802 3.802 5.168 -1.366 RESID 250 (N): H 8.348 8.348 8.919 -0.571 RESID 251 (H): HA 4.103 4.103 4.493 -0.390 RESID 251 (H): H 8.580 8.580 8.909 -0.329 RESID 252 (K): HA 3.849 3.849 4.247 -0.398 RESID 252 (K): H 7.959 7.959 8.454 -0.495 RESID 253 (N): HA 4.389 4.389 4.693 -0.304 RESID 253 (N): H 6.530 6.530 8.394 -1.864 RESID 254 (K): HA 2.370 2.370 3.993 -1.623 RESID 254 (K): H 7.069 7.069 7.955 -0.886 RESID 255 (T): HA 4.607 4.607 4.676 -0.070 RESID 255 (T): H 7.365 7.365 7.646 -0.281 RESID 256 (T): HA 5.255 5.255 5.384 -0.129 RESID 256 (T): H 7.959 7.959 8.380 -0.421 RESID 257 (S): HA 4.517 4.517 4.805 -0.288 RESID 257 (S): H 9.219 9.219 8.478 0.741 RESID 258 (W): HA 5.062 5.062 4.529 0.533 RESID 258 (W): H 9.082 9.082 8.719 0.363 RESID 259 (L): HA 4.194 4.194 4.625 -0.431 RESID 259 (L): H 8.397 8.397 7.776 0.621 RESID 260 (D): HA 2.669 2.669 3.927 -1.258 RESID 260 (D): H 7.989 7.989 8.362 -0.373 RESID 261 (P): HA 3.639 3.639 4.287 -0.648 RESID 262 (R): HA 3.625 3.625 4.301 -0.676 RESID 262 (R): H 8.147 8.147 8.561 -0.414 RESID 263 (L): HA 3.991 3.991 4.270 -0.279 RESID 263 (L): H 7.075 7.075 7.801 -0.726 RESID 264 (D): HA 4.525 4.525 4.515 0.010 RESID 264 (D): H 7.543 7.543 7.592 -0.049 N HA C CA CB H RESID 232 (L): ----- -0.782 ----- ----- ----- 0.116 RESID 233 (P): ----- -0.180 ----- ----- ----- ----- RESID 234 (D): ----- -0.307 ----- ----- ----- -0.303 RESID 235 (G): ----- ----- ----- ----- ----- 0.456 RESID 236 (W): ----- 0.001 ----- ----- ----- 0.110 RESID 237 (E): ----- -0.274 ----- ----- ----- 1.020 RESID 238 (Q): ----- 0.700 ----- ----- ----- 0.349 RESID 239 (A): ----- -0.422 ----- ----- ----- -0.139 RESID 240 (M): ----- 0.236 ----- ----- ----- -0.638 RESID 241 (T): ----- -0.254 ----- ----- ----- 0.452 RESID 242 (Q): ----- -0.204 ----- ----- ----- 0.623 RESID 243 (D): ----- 0.068 ----- ----- ----- -0.167 RESID 244 (G): ----- ----- ----- ----- ----- -0.194 RESID 245 (E): ----- -0.511 ----- ----- ----- -0.252 RESID 246 (I): ----- -0.607 ----- ----- ----- -0.034 RESID 247 (Y): ----- -0.672 ----- ----- ----- -0.474 RESID 248 (Y): ----- -0.051 ----- ----- ----- -0.156 RESID 249 (I): ----- -0.439 ----- ----- ----- 0.928 RESID 250 (N): ----- -1.366 ----- ----- ----- -0.571 RESID 251 (H): ----- -0.390 ----- ----- ----- -0.329 RESID 252 (K): ----- -0.398 ----- ----- ----- -0.495 RESID 253 (N): ----- -0.304 ----- ----- ----- -1.864 RESID 254 (K): ----- -1.623 ----- ----- ----- -0.886 RESID 255 (T): ----- -0.070 ----- ----- ----- -0.281 RESID 256 (T): ----- -0.129 ----- ----- ----- -0.421 RESID 257 (S): ----- -0.288 ----- ----- ----- 0.741 RESID 258 (W): ----- 0.533 ----- ----- ----- 0.363 RESID 259 (L): ----- -0.431 ----- ----- ----- 0.621 RESID 260 (D): ----- -1.258 ----- ----- ----- -0.373 RESID 261 (P): ----- -0.648 ----- ----- ----- ----- RESID 262 (R): ----- -0.676 ----- ----- ----- -0.414 RESID 263 (L): ----- -0.279 ----- ----- ----- -0.726 RESID 264 (D): ----- 0.010 ----- ----- ----- -0.049 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.560 ppm Count: 36 Average Difference: 0.299 +/- 0.480 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: 0.592 ppm Count: 31 Average Difference: 0.096 +/- 0.593 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.603 -0.343 RESID 232 (L): HA 3.954 3.954 4.369 -0.415 RESID 232 (L): H 8.585 8.585 8.504 0.081 RESID 233 (P): HA 4.280 4.280 4.402 -0.122 RESID 234 (D): HA 4.218 4.218 4.502 -0.284 RESID 234 (D): H 8.308 8.308 8.797 -0.489 RESID 235 (G): H 8.677 8.677 8.264 0.413 RESID 236 (W): HA 5.777 5.777 5.779 -0.002 RESID 236 (W): H 7.733 7.733 7.591 0.142 RESID 237 (E): HA 4.540 4.540 4.799 -0.259 RESID 237 (E): H 9.389 9.389 8.366 1.023 RESID 238 (Q): HA 4.354 4.354 3.771 0.583 RESID 238 (Q): H 8.815 8.815 8.539 0.276 RESID 239 (A): HA 4.223 4.223 4.551 -0.328 RESID 239 (A): H 8.531 8.531 8.630 -0.099 RESID 240 (M): HA 5.391 5.391 5.002 0.389 RESID 240 (M): H 7.854 7.854 8.462 -0.608 RESID 241 (T): HA 4.463 4.463 4.688 -0.225 RESID 241 (T): H 9.495 9.495 9.050 0.445 RESID 242 (Q): HA 3.975 3.975 4.201 -0.226 RESID 242 (Q): H 9.502 9.502 8.821 0.681 RESID 243 (D): HA 4.628 4.628 4.586 0.042 RESID 243 (D): H 7.529 7.529 7.803 -0.274 RESID 244 (G): H 7.824 7.824 7.864 -0.040 RESID 245 (E): HA 4.325 4.325 4.809 -0.484 RESID 245 (E): H 7.549 7.549 7.800 -0.251 RESID 246 (I): HA 4.465 4.465 5.260 -0.795 RESID 246 (I): H 8.593 8.593 8.551 0.042 RESID 247 (Y): HA 4.682 4.682 5.258 -0.576 RESID 247 (Y): H 8.413 8.413 8.803 -0.390 RESID 248 (Y): HA 4.998 4.998 5.204 -0.206 RESID 248 (Y): H 8.826 8.826 9.088 -0.262 RESID 249 (I): HA 4.144 4.144 4.439 -0.295 RESID 249 (I): H 9.279 9.279 8.520 0.759 RESID 250 (N): HA 3.802 3.802 5.035 -1.233 RESID 250 (N): H 8.348 8.348 8.450 -0.102 RESID 251 (H): HA 4.103 4.103 4.445 -0.342 RESID 251 (H): H 8.580 8.580 9.083 -0.503 RESID 252 (K): HA 3.849 3.849 4.221 -0.372 RESID 252 (K): H 7.959 7.959 8.380 -0.421 RESID 253 (N): HA 4.389 4.389 4.797 -0.408 RESID 253 (N): H 6.530 6.530 8.229 -1.699 RESID 254 (K): HA 2.370 2.370 4.016 -1.646 RESID 254 (K): H 7.069 7.069 8.055 -0.986 RESID 255 (T): HA 4.607 4.607 4.634 -0.027 RESID 255 (T): H 7.365 7.365 7.602 -0.237 RESID 256 (T): HA 5.255 5.255 5.139 0.116 RESID 256 (T): H 7.959 7.959 8.383 -0.424 RESID 257 (S): HA 4.517 4.517 4.770 -0.253 RESID 257 (S): H 9.219 9.219 8.380 0.839 RESID 258 (W): HA 5.062 5.062 4.563 0.499 RESID 258 (W): H 9.082 9.082 8.685 0.397 RESID 259 (L): HA 4.194 4.194 4.743 -0.549 RESID 259 (L): H 8.397 8.397 8.092 0.305 RESID 260 (D): HA 2.669 2.669 4.089 -1.420 RESID 260 (D): H 7.989 7.989 8.705 -0.716 RESID 261 (P): HA 3.639 3.639 4.367 -0.728 RESID 262 (R): HA 3.625 3.625 4.293 -0.668 RESID 262 (R): H 8.147 8.147 8.409 -0.262 RESID 263 (L): HA 3.991 3.991 4.233 -0.242 RESID 263 (L): H 7.075 7.075 7.558 -0.483 RESID 264 (D): HA 4.525 4.525 4.497 0.028 RESID 264 (D): H 7.543 7.543 8.088 -0.545 N HA C CA CB H RESID 232 (L): ----- -0.415 ----- ----- ----- 0.081 RESID 233 (P): ----- -0.122 ----- ----- ----- ----- RESID 234 (D): ----- -0.284 ----- ----- ----- -0.489 RESID 235 (G): ----- ----- ----- ----- ----- 0.413 RESID 236 (W): ----- -0.002 ----- ----- ----- 0.142 RESID 237 (E): ----- -0.259 ----- ----- ----- 1.023 RESID 238 (Q): ----- 0.583 ----- ----- ----- 0.276 RESID 239 (A): ----- -0.328 ----- ----- ----- -0.099 RESID 240 (M): ----- 0.389 ----- ----- ----- -0.608 RESID 241 (T): ----- -0.225 ----- ----- ----- 0.445 RESID 242 (Q): ----- -0.226 ----- ----- ----- 0.681 RESID 243 (D): ----- 0.042 ----- ----- ----- -0.274 RESID 244 (G): ----- ----- ----- ----- ----- -0.040 RESID 245 (E): ----- -0.484 ----- ----- ----- -0.251 RESID 246 (I): ----- -0.795 ----- ----- ----- 0.042 RESID 247 (Y): ----- -0.576 ----- ----- ----- -0.390 RESID 248 (Y): ----- -0.206 ----- ----- ----- -0.262 RESID 249 (I): ----- -0.295 ----- ----- ----- 0.759 RESID 250 (N): ----- -1.233 ----- ----- ----- -0.102 RESID 251 (H): ----- -0.342 ----- ----- ----- -0.503 RESID 252 (K): ----- -0.372 ----- ----- ----- -0.421 RESID 253 (N): ----- -0.408 ----- ----- ----- -1.699 RESID 254 (K): ----- -1.646 ----- ----- ----- -0.986 RESID 255 (T): ----- -0.027 ----- ----- ----- -0.237 RESID 256 (T): ----- 0.116 ----- ----- ----- -0.424 RESID 257 (S): ----- -0.253 ----- ----- ----- 0.839 RESID 258 (W): ----- 0.499 ----- ----- ----- 0.397 RESID 259 (L): ----- -0.549 ----- ----- ----- 0.305 RESID 260 (D): ----- -1.420 ----- ----- ----- -0.716 RESID 261 (P): ----- -0.728 ----- ----- ----- ----- RESID 262 (R): ----- -0.668 ----- ----- ----- -0.262 RESID 263 (L): ----- -0.242 ----- ----- ----- -0.483 RESID 264 (D): ----- 0.028 ----- ----- ----- -0.545 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.552 ppm Count: 36 Average Difference: 0.286 +/- 0.479 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: 0.572 ppm Count: 31 Average Difference: 0.109 +/- 0.571 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.570 -0.310 RESID 232 (L): HA 3.954 3.954 4.514 -0.560 RESID 232 (L): H 8.585 8.585 8.481 0.104 RESID 233 (P): HA 4.280 4.280 4.395 -0.115 RESID 234 (D): HA 4.218 4.218 4.430 -0.212 RESID 234 (D): H 8.308 8.308 8.724 -0.416 RESID 235 (G): H 8.677 8.677 8.160 0.517 RESID 236 (W): HA 5.777 5.777 5.795 -0.018 RESID 236 (W): H 7.733 7.733 7.534 0.199 RESID 237 (E): HA 4.540 4.540 4.802 -0.262 RESID 237 (E): H 9.389 9.389 8.463 0.926 RESID 238 (Q): HA 4.354 4.354 4.180 0.174 RESID 238 (Q): H 8.815 8.815 8.496 0.319 RESID 239 (A): HA 4.223 4.223 4.578 -0.355 RESID 239 (A): H 8.531 8.531 8.562 -0.031 RESID 240 (M): HA 5.391 5.391 4.860 0.531 RESID 240 (M): H 7.854 7.854 8.426 -0.572 RESID 241 (T): HA 4.463 4.463 4.781 -0.318 RESID 241 (T): H 9.495 9.495 8.518 0.977 RESID 242 (Q): HA 3.975 3.975 4.157 -0.182 RESID 242 (Q): H 9.502 9.502 8.903 0.599 RESID 243 (D): HA 4.628 4.628 4.483 0.145 RESID 243 (D): H 7.529 7.529 7.765 -0.236 RESID 244 (G): H 7.824 7.824 7.988 -0.164 RESID 245 (E): HA 4.325 4.325 4.851 -0.526 RESID 245 (E): H 7.549 7.549 7.809 -0.260 RESID 246 (I): HA 4.465 4.465 5.375 -0.910 RESID 246 (I): H 8.593 8.593 8.471 0.122 RESID 247 (Y): HA 4.682 4.682 5.221 -0.539 RESID 247 (Y): H 8.413 8.413 8.191 0.222 RESID 248 (Y): HA 4.998 4.998 4.912 0.086 RESID 248 (Y): H 8.826 8.826 8.764 0.062 RESID 249 (I): HA 4.144 4.144 4.455 -0.311 RESID 249 (I): H 9.279 9.279 8.271 1.008 RESID 250 (N): HA 3.802 3.802 5.092 -1.290 RESID 250 (N): H 8.348 8.348 8.895 -0.547 RESID 251 (H): HA 4.103 4.103 4.449 -0.346 RESID 251 (H): H 8.580 8.580 8.959 -0.379 RESID 252 (K): HA 3.849 3.849 4.298 -0.449 RESID 252 (K): H 7.959 7.959 8.441 -0.482 RESID 253 (N): HA 4.389 4.389 4.813 -0.424 RESID 253 (N): H 6.530 6.530 8.232 -1.702 RESID 254 (K): HA 2.370 2.370 3.938 -1.568 RESID 254 (K): H 7.069 7.069 8.072 -1.003 RESID 255 (T): HA 4.607 4.607 4.641 -0.034 RESID 255 (T): H 7.365 7.365 7.618 -0.253 RESID 256 (T): HA 5.255 5.255 5.484 -0.229 RESID 256 (T): H 7.959 7.959 8.493 -0.534 RESID 257 (S): HA 4.517 4.517 4.753 -0.235 RESID 257 (S): H 9.219 9.219 8.712 0.507 RESID 258 (W): HA 5.062 5.062 4.477 0.585 RESID 258 (W): H 9.082 9.082 8.652 0.430 RESID 259 (L): HA 4.194 4.194 4.660 -0.466 RESID 259 (L): H 8.397 8.397 7.696 0.701 RESID 260 (D): HA 2.669 2.669 4.208 -1.539 RESID 260 (D): H 7.989 7.989 8.695 -0.706 RESID 261 (P): HA 3.639 3.639 4.361 -0.722 RESID 262 (R): HA 3.625 3.625 4.240 -0.615 RESID 262 (R): H 8.147 8.147 8.825 -0.678 RESID 263 (L): HA 3.991 3.991 4.302 -0.311 RESID 263 (L): H 7.075 7.075 7.596 -0.521 RESID 264 (D): HA 4.525 4.525 4.519 0.006 RESID 264 (D): H 7.543 7.543 7.744 -0.201 N HA C CA CB H RESID 232 (L): ----- -0.560 ----- ----- ----- 0.104 RESID 233 (P): ----- -0.115 ----- ----- ----- ----- RESID 234 (D): ----- -0.212 ----- ----- ----- -0.416 RESID 235 (G): ----- ----- ----- ----- ----- 0.517 RESID 236 (W): ----- -0.018 ----- ----- ----- 0.199 RESID 237 (E): ----- -0.262 ----- ----- ----- 0.926 RESID 238 (Q): ----- 0.174 ----- ----- ----- 0.319 RESID 239 (A): ----- -0.355 ----- ----- ----- -0.031 RESID 240 (M): ----- 0.531 ----- ----- ----- -0.572 RESID 241 (T): ----- -0.318 ----- ----- ----- 0.977 RESID 242 (Q): ----- -0.182 ----- ----- ----- 0.599 RESID 243 (D): ----- 0.145 ----- ----- ----- -0.236 RESID 244 (G): ----- ----- ----- ----- ----- -0.164 RESID 245 (E): ----- -0.526 ----- ----- ----- -0.260 RESID 246 (I): ----- -0.910 ----- ----- ----- 0.122 RESID 247 (Y): ----- -0.539 ----- ----- ----- 0.222 RESID 248 (Y): ----- 0.086 ----- ----- ----- 0.062 RESID 249 (I): ----- -0.311 ----- ----- ----- 1.008 RESID 250 (N): ----- -1.290 ----- ----- ----- -0.547 RESID 251 (H): ----- -0.346 ----- ----- ----- -0.379 RESID 252 (K): ----- -0.449 ----- ----- ----- -0.482 RESID 253 (N): ----- -0.424 ----- ----- ----- -1.702 RESID 254 (K): ----- -1.568 ----- ----- ----- -1.003 RESID 255 (T): ----- -0.034 ----- ----- ----- -0.253 RESID 256 (T): ----- -0.229 ----- ----- ----- -0.534 RESID 257 (S): ----- -0.235 ----- ----- ----- 0.507 RESID 258 (W): ----- 0.585 ----- ----- ----- 0.430 RESID 259 (L): ----- -0.466 ----- ----- ----- 0.701 RESID 260 (D): ----- -1.539 ----- ----- ----- -0.706 RESID 261 (P): ----- -0.722 ----- ----- ----- ----- RESID 262 (R): ----- -0.615 ----- ----- ----- -0.678 RESID 263 (L): ----- -0.311 ----- ----- ----- -0.521 RESID 264 (D): ----- 0.006 ----- ----- ----- -0.201 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 36 Average Difference: 0.292 +/- 0.491 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: 0.608 ppm Count: 31 Average Difference: 0.064 +/- 0.614 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.674 -0.414 RESID 232 (L): HA 3.954 3.954 4.476 -0.522 RESID 232 (L): H 8.585 8.585 8.380 0.205 RESID 233 (P): HA 4.280 4.280 4.381 -0.101 RESID 234 (D): HA 4.218 4.218 4.464 -0.246 RESID 234 (D): H 8.308 8.308 8.589 -0.281 RESID 235 (G): H 8.677 8.677 8.176 0.501 RESID 236 (W): HA 5.777 5.777 5.690 0.087 RESID 236 (W): H 7.733 7.733 7.566 0.167 RESID 237 (E): HA 4.540 4.540 4.862 -0.322 RESID 237 (E): H 9.389 9.389 8.394 0.995 RESID 238 (Q): HA 4.354 4.354 3.873 0.481 RESID 238 (Q): H 8.815 8.815 8.709 0.106 RESID 239 (A): HA 4.223 4.223 4.590 -0.367 RESID 239 (A): H 8.531 8.531 8.687 -0.156 RESID 240 (M): HA 5.391 5.391 5.117 0.274 RESID 240 (M): H 7.854 7.854 8.467 -0.613 RESID 241 (T): HA 4.463 4.463 4.741 -0.278 RESID 241 (T): H 9.495 9.495 9.136 0.359 RESID 242 (Q): HA 3.975 3.975 4.164 -0.189 RESID 242 (Q): H 9.502 9.502 8.834 0.668 RESID 243 (D): HA 4.628 4.628 4.541 0.087 RESID 243 (D): H 7.529 7.529 7.723 -0.194 RESID 244 (G): H 7.824 7.824 7.988 -0.164 RESID 245 (E): HA 4.325 4.325 4.677 -0.352 RESID 245 (E): H 7.549 7.549 7.846 -0.297 RESID 246 (I): HA 4.465 4.465 5.328 -0.863 RESID 246 (I): H 8.593 8.593 8.406 0.187 RESID 247 (Y): HA 4.682 4.682 5.270 -0.588 RESID 247 (Y): H 8.413 8.413 8.647 -0.234 RESID 248 (Y): HA 4.998 4.998 5.068 -0.070 RESID 248 (Y): H 8.826 8.826 8.901 -0.075 RESID 249 (I): HA 4.144 4.144 4.429 -0.285 RESID 249 (I): H 9.279 9.279 8.608 0.671 RESID 250 (N): HA 3.802 3.802 5.118 -1.316 RESID 250 (N): H 8.348 8.348 8.815 -0.467 RESID 251 (H): HA 4.103 4.103 4.437 -0.334 RESID 251 (H): H 8.580 8.580 8.429 0.151 RESID 252 (K): HA 3.849 3.849 4.304 -0.455 RESID 252 (K): H 7.959 7.959 8.200 -0.241 RESID 253 (N): HA 4.389 4.389 4.777 -0.388 RESID 253 (N): H 6.530 6.530 8.493 -1.963 RESID 254 (K): HA 2.370 2.370 4.022 -1.652 RESID 254 (K): H 7.069 7.069 8.225 -1.156 RESID 255 (T): HA 4.607 4.607 4.665 -0.058 RESID 255 (T): H 7.365 7.365 7.635 -0.270 RESID 256 (T): HA 5.255 5.255 5.558 -0.303 RESID 256 (T): H 7.959 7.959 8.300 -0.341 RESID 257 (S): HA 4.517 4.517 4.709 -0.192 RESID 257 (S): H 9.219 9.219 8.339 0.880 RESID 258 (W): HA 5.062 5.062 4.472 0.590 RESID 258 (W): H 9.082 9.082 8.750 0.332 RESID 259 (L): HA 4.194 4.194 4.727 -0.533 RESID 259 (L): H 8.397 8.397 8.105 0.292 RESID 260 (D): HA 2.669 2.669 4.160 -1.491 RESID 260 (D): H 7.989 7.989 8.863 -0.874 RESID 261 (P): HA 3.639 3.639 4.371 -0.732 RESID 262 (R): HA 3.625 3.625 4.304 -0.679 RESID 262 (R): H 8.147 8.147 8.766 -0.619 RESID 263 (L): HA 3.991 3.991 4.248 -0.257 RESID 263 (L): H 7.075 7.075 7.510 -0.435 RESID 264 (D): HA 4.525 4.525 4.528 -0.003 RESID 264 (D): H 7.543 7.543 7.595 -0.052 N HA C CA CB H RESID 232 (L): ----- -0.522 ----- ----- ----- 0.205 RESID 233 (P): ----- -0.101 ----- ----- ----- ----- RESID 234 (D): ----- -0.246 ----- ----- ----- -0.281 RESID 235 (G): ----- ----- ----- ----- ----- 0.501 RESID 236 (W): ----- 0.087 ----- ----- ----- 0.167 RESID 237 (E): ----- -0.322 ----- ----- ----- 0.995 RESID 238 (Q): ----- 0.481 ----- ----- ----- 0.106 RESID 239 (A): ----- -0.367 ----- ----- ----- -0.156 RESID 240 (M): ----- 0.274 ----- ----- ----- -0.613 RESID 241 (T): ----- -0.278 ----- ----- ----- 0.359 RESID 242 (Q): ----- -0.189 ----- ----- ----- 0.668 RESID 243 (D): ----- 0.087 ----- ----- ----- -0.194 RESID 244 (G): ----- ----- ----- ----- ----- -0.164 RESID 245 (E): ----- -0.352 ----- ----- ----- -0.297 RESID 246 (I): ----- -0.863 ----- ----- ----- 0.187 RESID 247 (Y): ----- -0.588 ----- ----- ----- -0.234 RESID 248 (Y): ----- -0.070 ----- ----- ----- -0.075 RESID 249 (I): ----- -0.285 ----- ----- ----- 0.671 RESID 250 (N): ----- -1.316 ----- ----- ----- -0.467 RESID 251 (H): ----- -0.334 ----- ----- ----- 0.151 RESID 252 (K): ----- -0.455 ----- ----- ----- -0.241 RESID 253 (N): ----- -0.388 ----- ----- ----- -1.963 RESID 254 (K): ----- -1.652 ----- ----- ----- -1.156 RESID 255 (T): ----- -0.058 ----- ----- ----- -0.270 RESID 256 (T): ----- -0.303 ----- ----- ----- -0.341 RESID 257 (S): ----- -0.192 ----- ----- ----- 0.880 RESID 258 (W): ----- 0.590 ----- ----- ----- 0.332 RESID 259 (L): ----- -0.533 ----- ----- ----- 0.292 RESID 260 (D): ----- -1.491 ----- ----- ----- -0.874 RESID 261 (P): ----- -0.732 ----- ----- ----- ----- RESID 262 (R): ----- -0.679 ----- ----- ----- -0.619 RESID 263 (L): ----- -0.257 ----- ----- ----- -0.435 RESID 264 (D): ----- -0.003 ----- ----- ----- -0.052 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.570 ppm Count: 36 Average Difference: 0.299 +/- 0.492 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: 0.597 ppm Count: 31 Average Difference: 0.094 +/- 0.600 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.619 -0.359 RESID 232 (L): HA 3.954 3.954 4.508 -0.554 RESID 232 (L): H 8.585 8.585 8.376 0.209 RESID 233 (P): HA 4.280 4.280 4.389 -0.109 RESID 234 (D): HA 4.218 4.218 4.495 -0.277 RESID 234 (D): H 8.308 8.308 8.576 -0.268 RESID 235 (G): H 8.677 8.677 8.130 0.547 RESID 236 (W): HA 5.777 5.777 5.796 -0.019 RESID 236 (W): H 7.733 7.733 7.593 0.140 RESID 237 (E): HA 4.540 4.540 4.783 -0.243 RESID 237 (E): H 9.389 9.389 8.397 0.992 RESID 238 (Q): HA 4.354 4.354 3.786 0.568 RESID 238 (Q): H 8.815 8.815 8.609 0.206 RESID 239 (A): HA 4.223 4.223 4.502 -0.279 RESID 239 (A): H 8.531 8.531 8.604 -0.073 RESID 240 (M): HA 5.391 5.391 4.903 0.488 RESID 240 (M): H 7.854 7.854 8.377 -0.523 RESID 241 (T): HA 4.463 4.463 4.792 -0.329 RESID 241 (T): H 9.495 9.495 8.962 0.533 RESID 242 (Q): HA 3.975 3.975 4.197 -0.222 RESID 242 (Q): H 9.502 9.502 8.846 0.656 RESID 243 (D): HA 4.628 4.628 4.565 0.063 RESID 243 (D): H 7.529 7.529 7.624 -0.095 RESID 244 (G): H 7.824 7.824 8.023 -0.199 RESID 245 (E): HA 4.325 4.325 4.825 -0.500 RESID 245 (E): H 7.549 7.549 7.811 -0.262 RESID 246 (I): HA 4.465 4.465 5.355 -0.890 RESID 246 (I): H 8.593 8.593 8.554 0.039 RESID 247 (Y): HA 4.682 4.682 5.157 -0.475 RESID 247 (Y): H 8.413 8.413 8.630 -0.217 RESID 248 (Y): HA 4.998 4.998 5.081 -0.083 RESID 248 (Y): H 8.826 8.826 8.772 0.054 RESID 249 (I): HA 4.144 4.144 4.435 -0.291 RESID 249 (I): H 9.279 9.279 8.839 0.440 RESID 250 (N): HA 3.802 3.802 4.990 -1.188 RESID 250 (N): H 8.348 8.348 8.842 -0.494 RESID 251 (H): HA 4.103 4.103 4.464 -0.361 RESID 251 (H): H 8.580 8.580 9.319 -0.739 RESID 252 (K): HA 3.849 3.849 4.305 -0.456 RESID 252 (K): H 7.959 7.959 8.395 -0.436 RESID 253 (N): HA 4.389 4.389 4.725 -0.336 RESID 253 (N): H 6.530 6.530 8.104 -1.574 RESID 254 (K): HA 2.370 2.370 3.982 -1.612 RESID 254 (K): H 7.069 7.069 7.950 -0.881 RESID 255 (T): HA 4.607 4.607 4.670 -0.063 RESID 255 (T): H 7.365 7.365 7.609 -0.244 RESID 256 (T): HA 5.255 5.255 5.373 -0.118 RESID 256 (T): H 7.959 7.959 8.491 -0.532 RESID 257 (S): HA 4.517 4.517 4.708 -0.191 RESID 257 (S): H 9.219 9.219 8.580 0.639 RESID 258 (W): HA 5.062 5.062 4.467 0.595 RESID 258 (W): H 9.082 9.082 8.861 0.221 RESID 259 (L): HA 4.194 4.194 4.672 -0.478 RESID 259 (L): H 8.397 8.397 7.667 0.730 RESID 260 (D): HA 2.669 2.669 4.226 -1.557 RESID 260 (D): H 7.989 7.989 8.759 -0.770 RESID 261 (P): HA 3.639 3.639 4.359 -0.720 RESID 262 (R): HA 3.625 3.625 4.185 -0.560 RESID 262 (R): H 8.147 8.147 8.681 -0.534 RESID 263 (L): HA 3.991 3.991 4.283 -0.292 RESID 263 (L): H 7.075 7.075 7.588 -0.513 RESID 264 (D): HA 4.525 4.525 4.486 0.039 RESID 264 (D): H 7.543 7.543 7.694 -0.151 N HA C CA CB H RESID 232 (L): ----- -0.554 ----- ----- ----- 0.209 RESID 233 (P): ----- -0.109 ----- ----- ----- ----- RESID 234 (D): ----- -0.277 ----- ----- ----- -0.268 RESID 235 (G): ----- ----- ----- ----- ----- 0.547 RESID 236 (W): ----- -0.019 ----- ----- ----- 0.140 RESID 237 (E): ----- -0.243 ----- ----- ----- 0.992 RESID 238 (Q): ----- 0.568 ----- ----- ----- 0.206 RESID 239 (A): ----- -0.279 ----- ----- ----- -0.073 RESID 240 (M): ----- 0.488 ----- ----- ----- -0.523 RESID 241 (T): ----- -0.329 ----- ----- ----- 0.533 RESID 242 (Q): ----- -0.222 ----- ----- ----- 0.656 RESID 243 (D): ----- 0.063 ----- ----- ----- -0.095 RESID 244 (G): ----- ----- ----- ----- ----- -0.199 RESID 245 (E): ----- -0.500 ----- ----- ----- -0.262 RESID 246 (I): ----- -0.890 ----- ----- ----- 0.039 RESID 247 (Y): ----- -0.475 ----- ----- ----- -0.217 RESID 248 (Y): ----- -0.083 ----- ----- ----- 0.054 RESID 249 (I): ----- -0.291 ----- ----- ----- 0.440 RESID 250 (N): ----- -1.188 ----- ----- ----- -0.494 RESID 251 (H): ----- -0.361 ----- ----- ----- -0.739 RESID 252 (K): ----- -0.456 ----- ----- ----- -0.436 RESID 253 (N): ----- -0.336 ----- ----- ----- -1.574 RESID 254 (K): ----- -1.612 ----- ----- ----- -0.881 RESID 255 (T): ----- -0.063 ----- ----- ----- -0.244 RESID 256 (T): ----- -0.118 ----- ----- ----- -0.532 RESID 257 (S): ----- -0.191 ----- ----- ----- 0.639 RESID 258 (W): ----- 0.595 ----- ----- ----- 0.221 RESID 259 (L): ----- -0.478 ----- ----- ----- 0.730 RESID 260 (D): ----- -1.557 ----- ----- ----- -0.770 RESID 261 (P): ----- -0.720 ----- ----- ----- ----- RESID 262 (R): ----- -0.560 ----- ----- ----- -0.534 RESID 263 (L): ----- -0.292 ----- ----- ----- -0.513 RESID 264 (D): ----- 0.039 ----- ----- ----- -0.151 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 36 Average Difference: 0.281 +/- 0.494 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: 0.555 ppm Count: 31 Average Difference: 0.100 +/- 0.555 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.716 -0.456 RESID 232 (L): HA 3.954 3.954 4.885 -0.931 RESID 232 (L): H 8.585 8.585 8.296 0.289 RESID 233 (P): HA 4.280 4.280 4.370 -0.090 RESID 234 (D): HA 4.218 4.218 4.401 -0.183 RESID 234 (D): H 8.308 8.308 8.560 -0.252 RESID 235 (G): H 8.677 8.677 7.975 0.702 RESID 236 (W): HA 5.777 5.777 6.036 -0.259 RESID 236 (W): H 7.733 7.733 7.591 0.142 RESID 237 (E): HA 4.540 4.540 4.854 -0.314 RESID 237 (E): H 9.389 9.389 8.563 0.826 RESID 238 (Q): HA 4.354 4.354 3.932 0.422 RESID 238 (Q): H 8.815 8.815 8.427 0.388 RESID 239 (A): HA 4.223 4.223 4.569 -0.346 RESID 239 (A): H 8.531 8.531 8.467 0.064 RESID 240 (M): HA 5.391 5.391 4.725 0.666 RESID 240 (M): H 7.854 7.854 8.471 -0.617 RESID 241 (T): HA 4.463 4.463 4.767 -0.304 RESID 241 (T): H 9.495 9.495 8.876 0.619 RESID 242 (Q): HA 3.975 3.975 4.197 -0.222 RESID 242 (Q): H 9.502 9.502 8.895 0.607 RESID 243 (D): HA 4.628 4.628 4.519 0.109 RESID 243 (D): H 7.529 7.529 7.622 -0.093 RESID 244 (G): H 7.824 7.824 7.867 -0.043 RESID 245 (E): HA 4.325 4.325 4.821 -0.496 RESID 245 (E): H 7.549 7.549 7.817 -0.268 RESID 246 (I): HA 4.465 4.465 5.005 -0.540 RESID 246 (I): H 8.593 8.593 8.572 0.021 RESID 247 (Y): HA 4.682 4.682 5.308 -0.626 RESID 247 (Y): H 8.413 8.413 8.713 -0.300 RESID 248 (Y): HA 4.998 4.998 4.669 0.329 RESID 248 (Y): H 8.826 8.826 8.946 -0.120 RESID 249 (I): HA 4.144 4.144 4.503 -0.359 RESID 249 (I): H 9.279 9.279 7.893 1.386 RESID 250 (N): HA 3.802 3.802 5.216 -1.414 RESID 250 (N): H 8.348 8.348 8.889 -0.541 RESID 251 (H): HA 4.103 4.103 4.531 -0.428 RESID 251 (H): H 8.580 8.580 9.542 -0.962 RESID 252 (K): HA 3.849 3.849 4.358 -0.509 RESID 252 (K): H 7.959 7.959 8.448 -0.489 RESID 253 (N): HA 4.389 4.389 4.791 -0.402 RESID 253 (N): H 6.530 6.530 8.540 -2.010 RESID 254 (K): HA 2.370 2.370 4.016 -1.646 RESID 254 (K): H 7.069 7.069 7.867 -0.798 RESID 255 (T): HA 4.607 4.607 4.660 -0.053 RESID 255 (T): H 7.365 7.365 7.652 -0.287 RESID 256 (T): HA 5.255 5.255 5.420 -0.166 RESID 256 (T): H 7.959 7.959 8.428 -0.469 RESID 257 (S): HA 4.517 4.517 4.701 -0.184 RESID 257 (S): H 9.219 9.219 8.671 0.548 RESID 258 (W): HA 5.062 5.062 4.544 0.518 RESID 258 (W): H 9.082 9.082 8.534 0.548 RESID 259 (L): HA 4.194 4.194 4.623 -0.429 RESID 259 (L): H 8.397 8.397 7.546 0.851 RESID 260 (D): HA 2.669 2.669 3.837 -1.168 RESID 260 (D): H 7.989 7.989 8.477 -0.488 RESID 261 (P): HA 3.639 3.639 4.311 -0.672 RESID 262 (R): HA 3.625 3.625 4.284 -0.659 RESID 262 (R): H 8.147 8.147 7.992 0.155 RESID 263 (L): HA 3.991 3.991 4.213 -0.222 RESID 263 (L): H 7.075 7.075 8.553 -1.478 RESID 264 (D): HA 4.525 4.525 4.491 0.034 RESID 264 (D): H 7.543 7.543 7.597 -0.054 N HA C CA CB H RESID 232 (L): ----- -0.931 ----- ----- ----- 0.289 RESID 233 (P): ----- -0.090 ----- ----- ----- ----- RESID 234 (D): ----- -0.183 ----- ----- ----- -0.252 RESID 235 (G): ----- ----- ----- ----- ----- 0.702 RESID 236 (W): ----- -0.259 ----- ----- ----- 0.142 RESID 237 (E): ----- -0.314 ----- ----- ----- 0.826 RESID 238 (Q): ----- 0.422 ----- ----- ----- 0.388 RESID 239 (A): ----- -0.346 ----- ----- ----- 0.064 RESID 240 (M): ----- 0.666 ----- ----- ----- -0.617 RESID 241 (T): ----- -0.304 ----- ----- ----- 0.619 RESID 242 (Q): ----- -0.222 ----- ----- ----- 0.607 RESID 243 (D): ----- 0.109 ----- ----- ----- -0.093 RESID 244 (G): ----- ----- ----- ----- ----- -0.043 RESID 245 (E): ----- -0.496 ----- ----- ----- -0.268 RESID 246 (I): ----- -0.540 ----- ----- ----- 0.021 RESID 247 (Y): ----- -0.626 ----- ----- ----- -0.300 RESID 248 (Y): ----- 0.329 ----- ----- ----- -0.120 RESID 249 (I): ----- -0.359 ----- ----- ----- 1.386 RESID 250 (N): ----- -1.414 ----- ----- ----- -0.541 RESID 251 (H): ----- -0.428 ----- ----- ----- -0.962 RESID 252 (K): ----- -0.509 ----- ----- ----- -0.489 RESID 253 (N): ----- -0.402 ----- ----- ----- -2.010 RESID 254 (K): ----- -1.646 ----- ----- ----- -0.798 RESID 255 (T): ----- -0.053 ----- ----- ----- -0.287 RESID 256 (T): ----- -0.166 ----- ----- ----- -0.469 RESID 257 (S): ----- -0.184 ----- ----- ----- 0.548 RESID 258 (W): ----- 0.518 ----- ----- ----- 0.548 RESID 259 (L): ----- -0.429 ----- ----- ----- 0.851 RESID 260 (D): ----- -1.168 ----- ----- ----- -0.488 RESID 261 (P): ----- -0.672 ----- ----- ----- ----- RESID 262 (R): ----- -0.659 ----- ----- ----- 0.155 RESID 263 (L): ----- -0.222 ----- ----- ----- -1.478 RESID 264 (D): ----- 0.034 ----- ----- ----- -0.054 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.568 ppm Count: 36 Average Difference: 0.292 +/- 0.495 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: 0.694 ppm Count: 31 Average Difference: 0.068 +/- 0.702 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.701 -0.441 RESID 232 (L): HA 3.954 3.954 4.815 -0.861 RESID 232 (L): H 8.585 8.585 8.331 0.254 RESID 233 (P): HA 4.280 4.280 4.379 -0.099 RESID 234 (D): HA 4.218 4.218 4.538 -0.320 RESID 234 (D): H 8.308 8.308 8.592 -0.284 RESID 235 (G): H 8.677 8.677 8.287 0.390 RESID 236 (W): HA 5.777 5.777 5.697 0.080 RESID 236 (W): H 7.733 7.733 7.706 0.027 RESID 237 (E): HA 4.540 4.540 4.805 -0.265 RESID 237 (E): H 9.389 9.389 8.321 1.068 RESID 238 (Q): HA 4.354 4.354 3.683 0.671 RESID 238 (Q): H 8.815 8.815 8.457 0.358 RESID 239 (A): HA 4.223 4.223 4.537 -0.314 RESID 239 (A): H 8.531 8.531 8.575 -0.044 RESID 240 (M): HA 5.391 5.391 5.016 0.375 RESID 240 (M): H 7.854 7.854 8.381 -0.527 RESID 241 (T): HA 4.463 4.463 4.770 -0.307 RESID 241 (T): H 9.495 9.495 8.893 0.602 RESID 242 (Q): HA 3.975 3.975 4.151 -0.176 RESID 242 (Q): H 9.502 9.502 8.841 0.661 RESID 243 (D): HA 4.628 4.628 4.495 0.133 RESID 243 (D): H 7.529 7.529 7.698 -0.169 RESID 244 (G): H 7.824 7.824 7.995 -0.171 RESID 245 (E): HA 4.325 4.325 4.801 -0.476 RESID 245 (E): H 7.549 7.549 7.826 -0.277 RESID 246 (I): HA 4.465 4.465 5.465 -1.000 RESID 246 (I): H 8.593 8.593 8.492 0.101 RESID 247 (Y): HA 4.682 4.682 5.298 -0.616 RESID 247 (Y): H 8.413 8.413 8.672 -0.259 RESID 248 (Y): HA 4.998 4.998 5.084 -0.086 RESID 248 (Y): H 8.826 8.826 8.912 -0.086 RESID 249 (I): HA 4.144 4.144 4.493 -0.349 RESID 249 (I): H 9.279 9.279 8.436 0.843 RESID 250 (N): HA 3.802 3.802 5.211 -1.409 RESID 250 (N): H 8.348 8.348 8.943 -0.595 RESID 251 (H): HA 4.103 4.103 4.422 -0.319 RESID 251 (H): H 8.580 8.580 8.480 0.100 RESID 252 (K): HA 3.849 3.849 4.301 -0.452 RESID 252 (K): H 7.959 7.959 8.322 -0.363 RESID 253 (N): HA 4.389 4.389 4.795 -0.406 RESID 253 (N): H 6.530 6.530 8.110 -1.580 RESID 254 (K): HA 2.370 2.370 3.968 -1.598 RESID 254 (K): H 7.069 7.069 8.342 -1.273 RESID 255 (T): HA 4.607 4.607 4.662 -0.055 RESID 255 (T): H 7.365 7.365 7.550 -0.185 RESID 256 (T): HA 5.255 5.255 5.634 -0.379 RESID 256 (T): H 7.959 7.959 8.414 -0.455 RESID 257 (S): HA 4.517 4.517 4.692 -0.175 RESID 257 (S): H 9.219 9.219 8.395 0.824 RESID 258 (W): HA 5.062 5.062 4.519 0.543 RESID 258 (W): H 9.082 9.082 8.661 0.421 RESID 259 (L): HA 4.194 4.194 4.639 -0.445 RESID 259 (L): H 8.397 8.397 7.651 0.746 RESID 260 (D): HA 2.669 2.669 4.075 -1.406 RESID 260 (D): H 7.989 7.989 8.636 -0.647 RESID 261 (P): HA 3.639 3.639 4.658 -1.019 RESID 262 (R): HA 3.625 3.625 4.252 -0.627 RESID 262 (R): H 8.147 8.147 8.259 -0.112 RESID 263 (L): HA 3.991 3.991 4.309 -0.318 RESID 263 (L): H 7.075 7.075 7.923 -0.848 RESID 264 (D): HA 4.525 4.525 4.512 0.013 RESID 264 (D): H 7.543 7.543 7.695 -0.152 N HA C CA CB H RESID 232 (L): ----- -0.861 ----- ----- ----- 0.254 RESID 233 (P): ----- -0.099 ----- ----- ----- ----- RESID 234 (D): ----- -0.320 ----- ----- ----- -0.284 RESID 235 (G): ----- ----- ----- ----- ----- 0.390 RESID 236 (W): ----- 0.080 ----- ----- ----- 0.027 RESID 237 (E): ----- -0.265 ----- ----- ----- 1.068 RESID 238 (Q): ----- 0.671 ----- ----- ----- 0.358 RESID 239 (A): ----- -0.314 ----- ----- ----- -0.044 RESID 240 (M): ----- 0.375 ----- ----- ----- -0.527 RESID 241 (T): ----- -0.307 ----- ----- ----- 0.602 RESID 242 (Q): ----- -0.176 ----- ----- ----- 0.661 RESID 243 (D): ----- 0.133 ----- ----- ----- -0.169 RESID 244 (G): ----- ----- ----- ----- ----- -0.171 RESID 245 (E): ----- -0.476 ----- ----- ----- -0.277 RESID 246 (I): ----- -1.000 ----- ----- ----- 0.101 RESID 247 (Y): ----- -0.616 ----- ----- ----- -0.259 RESID 248 (Y): ----- -0.086 ----- ----- ----- -0.086 RESID 249 (I): ----- -0.349 ----- ----- ----- 0.843 RESID 250 (N): ----- -1.409 ----- ----- ----- -0.595 RESID 251 (H): ----- -0.319 ----- ----- ----- 0.100 RESID 252 (K): ----- -0.452 ----- ----- ----- -0.363 RESID 253 (N): ----- -0.406 ----- ----- ----- -1.580 RESID 254 (K): ----- -1.598 ----- ----- ----- -1.273 RESID 255 (T): ----- -0.055 ----- ----- ----- -0.185 RESID 256 (T): ----- -0.379 ----- ----- ----- -0.455 RESID 257 (S): ----- -0.175 ----- ----- ----- 0.824 RESID 258 (W): ----- 0.543 ----- ----- ----- 0.421 RESID 259 (L): ----- -0.445 ----- ----- ----- 0.746 RESID 260 (D): ----- -1.406 ----- ----- ----- -0.647 RESID 261 (P): ----- -1.019 ----- ----- ----- ----- RESID 262 (R): ----- -0.627 ----- ----- ----- -0.112 RESID 263 (L): ----- -0.318 ----- ----- ----- -0.848 RESID 264 (D): ----- 0.013 ----- ----- ----- -0.152 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.603 ppm Count: 36 Average Difference: 0.318 +/- 0.520 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: 0.596 ppm Count: 31 Average Difference: 0.053 +/- 0.604 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 231 (P): HA 4.260 4.260 4.709 -0.449 RESID 232 (L): HA 3.954 3.954 4.633 -0.679 RESID 232 (L): H 8.585 8.585 8.215 0.370 RESID 233 (P): HA 4.280 4.280 4.397 -0.117 RESID 234 (D): HA 4.218 4.218 4.486 -0.268 RESID 234 (D): H 8.308 8.308 8.704 -0.396 RESID 235 (G): H 8.677 8.677 8.333 0.344 RESID 236 (W): HA 5.777 5.777 5.863 -0.086 RESID 236 (W): H 7.733 7.733 7.656 0.077 RESID 237 (E): HA 4.540 4.540 4.825 -0.285 RESID 237 (E): H 9.389 9.389 8.291 1.098 RESID 238 (Q): HA 4.354 4.354 4.047 0.307 RESID 238 (Q): H 8.815 8.815 8.450 0.365 RESID 239 (A): HA 4.223 4.223 4.625 -0.402 RESID 239 (A): H 8.531 8.531 8.649 -0.118 RESID 240 (M): HA 5.391 5.391 4.948 0.443 RESID 240 (M): H 7.854 7.854 8.509 -0.655 RESID 241 (T): HA 4.463 4.463 4.709 -0.246 RESID 241 (T): H 9.495 9.495 8.787 0.708 RESID 242 (Q): HA 3.975 3.975 4.199 -0.224 RESID 242 (Q): H 9.502 9.502 8.834 0.668 RESID 243 (D): HA 4.628 4.628 4.489 0.139 RESID 243 (D): H 7.529 7.529 7.642 -0.113 RESID 244 (G): H 7.824 7.824 7.854 -0.030 RESID 245 (E): HA 4.325 4.325 4.844 -0.519 RESID 245 (E): H 7.549 7.549 7.821 -0.272 RESID 246 (I): HA 4.465 4.465 5.343 -0.878 RESID 246 (I): H 8.593 8.593 8.484 0.109 RESID 247 (Y): HA 4.682 4.682 5.351 -0.669 RESID 247 (Y): H 8.413 8.413 8.691 -0.278 RESID 248 (Y): HA 4.998 4.998 5.067 -0.069 RESID 248 (Y): H 8.826 8.826 9.130 -0.304 RESID 249 (I): HA 4.144 4.144 4.374 -0.230 RESID 249 (I): H 9.279 9.279 8.604 0.675 RESID 250 (N): HA 3.802 3.802 5.056 -1.254 RESID 250 (N): H 8.348 8.348 8.433 -0.085 RESID 251 (H): HA 4.103 4.103 4.453 -0.350 RESID 251 (H): H 8.580 8.580 9.134 -0.554 RESID 252 (K): HA 3.849 3.849 4.226 -0.377 RESID 252 (K): H 7.959 7.959 8.577 -0.618 RESID 253 (N): HA 4.389 4.389 4.812 -0.423 RESID 253 (N): H 6.530 6.530 8.210 -1.680 RESID 254 (K): HA 2.370 2.370 3.981 -1.611 RESID 254 (K): H 7.069 7.069 7.853 -0.784 RESID 255 (T): HA 4.607 4.607 4.625 -0.018 RESID 255 (T): H 7.365 7.365 7.601 -0.236 RESID 256 (T): HA 5.255 5.255 5.293 -0.038 RESID 256 (T): H 7.959 7.959 8.434 -0.475 RESID 257 (S): HA 4.517 4.517 4.763 -0.246 RESID 257 (S): H 9.219 9.219 8.371 0.848 RESID 258 (W): HA 5.062 5.062 4.599 0.463 RESID 258 (W): H 9.082 9.082 8.617 0.465 RESID 259 (L): HA 4.194 4.194 4.667 -0.473 RESID 259 (L): H 8.397 8.397 8.000 0.397 RESID 260 (D): HA 2.669 2.669 4.123 -1.454 RESID 260 (D): H 7.989 7.989 8.471 -0.482 RESID 261 (P): HA 3.639 3.639 4.365 -0.726 RESID 262 (R): HA 3.625 3.625 4.260 -0.635 RESID 262 (R): H 8.147 8.147 7.975 0.172 RESID 263 (L): HA 3.991 3.991 4.251 -0.260 RESID 263 (L): H 7.075 7.075 7.951 -0.876 RESID 264 (D): HA 4.525 4.525 4.533 -0.008 RESID 264 (D): H 7.543 7.543 7.604 -0.061 N HA C CA CB H RESID 232 (L): ----- -0.679 ----- ----- ----- 0.370 RESID 233 (P): ----- -0.117 ----- ----- ----- ----- RESID 234 (D): ----- -0.268 ----- ----- ----- -0.396 RESID 235 (G): ----- ----- ----- ----- ----- 0.344 RESID 236 (W): ----- -0.086 ----- ----- ----- 0.077 RESID 237 (E): ----- -0.285 ----- ----- ----- 1.098 RESID 238 (Q): ----- 0.307 ----- ----- ----- 0.365 RESID 239 (A): ----- -0.402 ----- ----- ----- -0.118 RESID 240 (M): ----- 0.443 ----- ----- ----- -0.655 RESID 241 (T): ----- -0.246 ----- ----- ----- 0.708 RESID 242 (Q): ----- -0.224 ----- ----- ----- 0.668 RESID 243 (D): ----- 0.139 ----- ----- ----- -0.113 RESID 244 (G): ----- ----- ----- ----- ----- -0.030 RESID 245 (E): ----- -0.519 ----- ----- ----- -0.272 RESID 246 (I): ----- -0.878 ----- ----- ----- 0.109 RESID 247 (Y): ----- -0.669 ----- ----- ----- -0.278 RESID 248 (Y): ----- -0.069 ----- ----- ----- -0.304 RESID 249 (I): ----- -0.230 ----- ----- ----- 0.675 RESID 250 (N): ----- -1.254 ----- ----- ----- -0.085 RESID 251 (H): ----- -0.350 ----- ----- ----- -0.554 RESID 252 (K): ----- -0.377 ----- ----- ----- -0.618 RESID 253 (N): ----- -0.423 ----- ----- ----- -1.680 RESID 254 (K): ----- -1.611 ----- ----- ----- -0.784 RESID 255 (T): ----- -0.018 ----- ----- ----- -0.236 RESID 256 (T): ----- -0.038 ----- ----- ----- -0.475 RESID 257 (S): ----- -0.246 ----- ----- ----- 0.848 RESID 258 (W): ----- 0.463 ----- ----- ----- 0.465 RESID 259 (L): ----- -0.473 ----- ----- ----- 0.397 RESID 260 (D): ----- -1.454 ----- ----- ----- -0.482 RESID 261 (P): ----- -0.726 ----- ----- ----- ----- RESID 262 (R): ----- -0.635 ----- ----- ----- 0.172 RESID 263 (L): ----- -0.260 ----- ----- ----- -0.876 RESID 264 (D): ----- -0.008 ----- ----- ----- -0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.561 ppm Count: 36 Average Difference: 0.310 +/- 0.475 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: 0.580 ppm Count: 31 Average Difference: 0.056 +/- 0.586 ppm