For BMRB entry 25131: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.736 -0.374 RESID 341 (K): HA 4.009 4.009 4.273 -0.264 RESID 341 (K): H 8.118 8.118 8.272 -0.154 RESID 342 (E): HA 3.995 3.995 4.102 -0.107 RESID 342 (E): H 8.297 8.297 8.036 0.261 RESID 343 (V): HA 3.806 3.806 4.102 -0.296 RESID 343 (V): H 7.982 7.982 8.030 -0.048 RESID 344 (D): HA 4.316 4.316 4.361 -0.045 RESID 344 (D): H 8.220 8.220 7.840 0.380 RESID 345 (E): HA 3.997 3.997 4.296 -0.299 RESID 345 (E): H 8.146 8.146 8.565 -0.419 RESID 346 (V): HA 3.754 3.754 4.246 -0.492 RESID 346 (V): H 8.041 8.041 8.437 -0.396 RESID 347 (D): HA 4.272 4.272 4.668 -0.396 RESID 347 (D): H 8.226 8.226 8.181 0.045 RESID 348 (A): HA 3.930 3.930 4.372 -0.442 RESID 348 (A): H 8.154 8.154 7.666 0.488 RESID 349 (A): HA 3.980 3.980 4.242 -0.262 RESID 349 (A): H 8.088 8.088 8.119 -0.031 RESID 350 (L): HA 4.050 4.050 4.259 -0.209 RESID 350 (L): H 7.854 7.854 7.574 0.280 RESID 351 (S): HA 4.130 4.130 4.816 -0.686 RESID 351 (S): H 7.983 7.983 7.425 0.558 RESID 352 (D): HA 4.318 4.318 4.688 -0.370 RESID 352 (D): H 8.123 8.123 7.981 0.142 RESID 353 (L): HA 4.012 4.012 4.629 -0.617 RESID 353 (L): H 7.822 7.822 7.483 0.339 RESID 354 (E): HA 3.993 3.993 3.977 0.016 RESID 354 (E): H 8.118 8.118 8.281 -0.163 RESID 355 (I): HA 3.931 3.931 3.973 -0.042 RESID 355 (I): H 7.989 7.989 7.758 0.231 RESID 356 (T): HA 4.070 4.070 4.380 -0.310 RESID 356 (T): H 8.187 8.187 7.604 0.583 RESID 357 (L): HA 4.115 4.115 4.669 -0.554 RESID 357 (L): H 8.274 8.274 8.233 0.041 N HA C CA CB H RESID 341 (K): ----- -0.264 ----- ----- ----- -0.154 RESID 342 (E): ----- -0.107 ----- ----- ----- 0.261 RESID 343 (V): ----- -0.296 ----- ----- ----- -0.048 RESID 344 (D): ----- -0.045 ----- ----- ----- 0.380 RESID 345 (E): ----- -0.299 ----- ----- ----- -0.419 RESID 346 (V): ----- -0.492 ----- ----- ----- -0.396 RESID 347 (D): ----- -0.396 ----- ----- ----- 0.045 RESID 348 (A): ----- -0.442 ----- ----- ----- 0.488 RESID 349 (A): ----- -0.262 ----- ----- ----- -0.031 RESID 350 (L): ----- -0.209 ----- ----- ----- 0.280 RESID 351 (S): ----- -0.686 ----- ----- ----- 0.558 RESID 352 (D): ----- -0.370 ----- ----- ----- 0.142 RESID 353 (L): ----- -0.617 ----- ----- ----- 0.339 RESID 354 (E): ----- 0.016 ----- ----- ----- -0.163 RESID 355 (I): ----- -0.042 ----- ----- ----- 0.231 RESID 356 (T): ----- -0.310 ----- ----- ----- 0.583 RESID 357 (L): ----- -0.554 ----- ----- ----- 0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 18 Average Difference: 0.319 +/- 0.198 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: 0.322 ppm Count: 17 Average Difference: -0.126 +/- 0.305 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.712 -0.350 RESID 341 (K): HA 4.009 4.009 4.218 -0.209 RESID 341 (K): H 8.118 8.118 8.136 -0.018 RESID 342 (E): HA 3.995 3.995 4.070 -0.075 RESID 342 (E): H 8.297 8.297 8.304 -0.007 RESID 343 (V): HA 3.806 3.806 4.039 -0.233 RESID 343 (V): H 7.982 7.982 7.901 0.081 RESID 344 (D): HA 4.316 4.316 4.429 -0.113 RESID 344 (D): H 8.220 8.220 7.371 0.849 RESID 345 (E): HA 3.997 3.997 4.535 -0.538 RESID 345 (E): H 8.146 8.146 8.445 -0.299 RESID 346 (V): HA 3.754 3.754 4.209 -0.455 RESID 346 (V): H 8.041 8.041 8.256 -0.215 RESID 347 (D): HA 4.272 4.272 4.694 -0.422 RESID 347 (D): H 8.226 8.226 8.275 -0.049 RESID 348 (A): HA 3.930 3.930 4.369 -0.439 RESID 348 (A): H 8.154 8.154 7.740 0.414 RESID 349 (A): HA 3.980 3.980 4.252 -0.272 RESID 349 (A): H 8.088 8.088 8.329 -0.241 RESID 350 (L): HA 4.050 4.050 4.370 -0.321 RESID 350 (L): H 7.854 7.854 7.807 0.047 RESID 351 (S): HA 4.130 4.130 4.794 -0.664 RESID 351 (S): H 7.983 7.983 7.540 0.443 RESID 352 (D): HA 4.318 4.318 4.731 -0.413 RESID 352 (D): H 8.123 8.123 7.634 0.489 RESID 353 (L): HA 4.012 4.012 4.526 -0.514 RESID 353 (L): H 7.822 7.822 7.483 0.339 RESID 354 (E): HA 3.993 3.993 4.021 -0.028 RESID 354 (E): H 8.118 8.118 8.380 -0.262 RESID 355 (I): HA 3.931 3.931 4.070 -0.139 RESID 355 (I): H 7.989 7.989 7.768 0.221 RESID 356 (T): HA 4.070 4.070 4.511 -0.441 RESID 356 (T): H 8.187 8.187 8.127 0.060 RESID 357 (L): HA 4.115 4.115 4.547 -0.432 RESID 357 (L): H 8.274 8.274 8.177 0.097 N HA C CA CB H RESID 341 (K): ----- -0.209 ----- ----- ----- -0.018 RESID 342 (E): ----- -0.075 ----- ----- ----- -0.007 RESID 343 (V): ----- -0.233 ----- ----- ----- 0.081 RESID 344 (D): ----- -0.113 ----- ----- ----- 0.849 RESID 345 (E): ----- -0.538 ----- ----- ----- -0.299 RESID 346 (V): ----- -0.455 ----- ----- ----- -0.215 RESID 347 (D): ----- -0.422 ----- ----- ----- -0.049 RESID 348 (A): ----- -0.439 ----- ----- ----- 0.414 RESID 349 (A): ----- -0.272 ----- ----- ----- -0.241 RESID 350 (L): ----- -0.321 ----- ----- ----- 0.047 RESID 351 (S): ----- -0.664 ----- ----- ----- 0.443 RESID 352 (D): ----- -0.413 ----- ----- ----- 0.489 RESID 353 (L): ----- -0.514 ----- ----- ----- 0.339 RESID 354 (E): ----- -0.028 ----- ----- ----- -0.262 RESID 355 (I): ----- -0.139 ----- ----- ----- 0.221 RESID 356 (T): ----- -0.441 ----- ----- ----- 0.060 RESID 357 (L): ----- -0.432 ----- ----- ----- 0.097 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 18 Average Difference: 0.337 +/- 0.175 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: 0.323 ppm Count: 17 Average Difference: -0.115 +/- 0.312 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.471 -0.109 RESID 341 (K): HA 4.009 4.009 3.913 0.096 RESID 341 (K): H 8.118 8.118 8.500 -0.382 RESID 342 (E): HA 3.995 3.995 4.067 -0.072 RESID 342 (E): H 8.297 8.297 7.720 0.577 RESID 343 (V): HA 3.806 3.806 4.091 -0.285 RESID 343 (V): H 7.982 7.982 7.879 0.103 RESID 344 (D): HA 4.316 4.316 4.417 -0.101 RESID 344 (D): H 8.220 8.220 7.721 0.499 RESID 345 (E): HA 3.997 3.997 4.522 -0.525 RESID 345 (E): H 8.146 8.146 8.455 -0.309 RESID 346 (V): HA 3.754 3.754 4.173 -0.419 RESID 346 (V): H 8.041 8.041 8.511 -0.470 RESID 347 (D): HA 4.272 4.272 4.652 -0.380 RESID 347 (D): H 8.226 8.226 8.204 0.022 RESID 348 (A): HA 3.930 3.930 4.470 -0.540 RESID 348 (A): H 8.154 8.154 7.786 0.368 RESID 349 (A): HA 3.980 3.980 4.266 -0.286 RESID 349 (A): H 8.088 8.088 7.426 0.662 RESID 350 (L): HA 4.050 4.050 4.251 -0.201 RESID 350 (L): H 7.854 7.854 7.667 0.187 RESID 351 (S): HA 4.130 4.130 4.733 -0.603 RESID 351 (S): H 7.983 7.983 7.452 0.531 RESID 352 (D): HA 4.318 4.318 4.727 -0.409 RESID 352 (D): H 8.123 8.123 8.028 0.095 RESID 353 (L): HA 4.012 4.012 4.614 -0.602 RESID 353 (L): H 7.822 7.822 7.375 0.447 RESID 354 (E): HA 3.993 3.993 3.994 -0.001 RESID 354 (E): H 8.118 8.118 8.235 -0.117 RESID 355 (I): HA 3.931 3.931 4.077 -0.146 RESID 355 (I): H 7.989 7.989 7.663 0.326 RESID 356 (T): HA 4.070 4.070 4.430 -0.360 RESID 356 (T): H 8.187 8.187 7.849 0.338 RESID 357 (L): HA 4.115 4.115 4.501 -0.386 RESID 357 (L): H 8.274 8.274 8.166 0.108 N HA C CA CB H RESID 341 (K): ----- 0.096 ----- ----- ----- -0.382 RESID 342 (E): ----- -0.072 ----- ----- ----- 0.577 RESID 343 (V): ----- -0.285 ----- ----- ----- 0.103 RESID 344 (D): ----- -0.101 ----- ----- ----- 0.499 RESID 345 (E): ----- -0.525 ----- ----- ----- -0.309 RESID 346 (V): ----- -0.419 ----- ----- ----- -0.470 RESID 347 (D): ----- -0.380 ----- ----- ----- 0.022 RESID 348 (A): ----- -0.540 ----- ----- ----- 0.368 RESID 349 (A): ----- -0.286 ----- ----- ----- 0.662 RESID 350 (L): ----- -0.201 ----- ----- ----- 0.187 RESID 351 (S): ----- -0.603 ----- ----- ----- 0.531 RESID 352 (D): ----- -0.409 ----- ----- ----- 0.095 RESID 353 (L): ----- -0.602 ----- ----- ----- 0.447 RESID 354 (E): ----- -0.001 ----- ----- ----- -0.117 RESID 355 (I): ----- -0.146 ----- ----- ----- 0.326 RESID 356 (T): ----- -0.360 ----- ----- ----- 0.338 RESID 357 (L): ----- -0.386 ----- ----- ----- 0.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 18 Average Difference: 0.296 +/- 0.209 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: 0.376 ppm Count: 17 Average Difference: -0.176 +/- 0.343 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.680 -0.318 RESID 341 (K): HA 4.009 4.009 4.360 -0.351 RESID 341 (K): H 8.118 8.118 8.535 -0.417 RESID 342 (E): HA 3.995 3.995 4.254 -0.259 RESID 342 (E): H 8.297 8.297 8.874 -0.577 RESID 343 (V): HA 3.806 3.806 4.016 -0.210 RESID 343 (V): H 7.982 7.982 7.730 0.252 RESID 344 (D): HA 4.316 4.316 4.404 -0.088 RESID 344 (D): H 8.220 8.220 8.092 0.128 RESID 345 (E): HA 3.997 3.997 4.552 -0.555 RESID 345 (E): H 8.146 8.146 8.349 -0.203 RESID 346 (V): HA 3.754 3.754 4.280 -0.526 RESID 346 (V): H 8.041 8.041 8.221 -0.180 RESID 347 (D): HA 4.272 4.272 4.602 -0.330 RESID 347 (D): H 8.226 8.226 8.346 -0.120 RESID 348 (A): HA 3.930 3.930 4.477 -0.547 RESID 348 (A): H 8.154 8.154 7.699 0.455 RESID 349 (A): HA 3.980 3.980 4.293 -0.313 RESID 349 (A): H 8.088 8.088 8.230 -0.142 RESID 350 (L): HA 4.050 4.050 4.235 -0.185 RESID 350 (L): H 7.854 7.854 7.593 0.261 RESID 351 (S): HA 4.130 4.130 4.736 -0.606 RESID 351 (S): H 7.983 7.983 7.446 0.537 RESID 352 (D): HA 4.318 4.318 4.691 -0.373 RESID 352 (D): H 8.123 8.123 7.979 0.144 RESID 353 (L): HA 4.012 4.012 4.653 -0.641 RESID 353 (L): H 7.822 7.822 7.445 0.377 RESID 354 (E): HA 3.993 3.993 3.973 0.020 RESID 354 (E): H 8.118 8.118 8.307 -0.189 RESID 355 (I): HA 3.931 3.931 3.976 -0.045 RESID 355 (I): H 7.989 7.989 7.760 0.229 RESID 356 (T): HA 4.070 4.070 4.382 -0.312 RESID 356 (T): H 8.187 8.187 7.626 0.561 RESID 357 (L): HA 4.115 4.115 4.669 -0.554 RESID 357 (L): H 8.274 8.274 8.244 0.030 N HA C CA CB H RESID 341 (K): ----- -0.351 ----- ----- ----- -0.417 RESID 342 (E): ----- -0.259 ----- ----- ----- -0.577 RESID 343 (V): ----- -0.210 ----- ----- ----- 0.252 RESID 344 (D): ----- -0.088 ----- ----- ----- 0.128 RESID 345 (E): ----- -0.555 ----- ----- ----- -0.203 RESID 346 (V): ----- -0.526 ----- ----- ----- -0.180 RESID 347 (D): ----- -0.330 ----- ----- ----- -0.120 RESID 348 (A): ----- -0.547 ----- ----- ----- 0.455 RESID 349 (A): ----- -0.313 ----- ----- ----- -0.142 RESID 350 (L): ----- -0.185 ----- ----- ----- 0.261 RESID 351 (S): ----- -0.606 ----- ----- ----- 0.537 RESID 352 (D): ----- -0.373 ----- ----- ----- 0.144 RESID 353 (L): ----- -0.641 ----- ----- ----- 0.377 RESID 354 (E): ----- 0.020 ----- ----- ----- -0.189 RESID 355 (I): ----- -0.045 ----- ----- ----- 0.229 RESID 356 (T): ----- -0.312 ----- ----- ----- 0.561 RESID 357 (L): ----- -0.554 ----- ----- ----- 0.030 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 18 Average Difference: 0.344 +/- 0.197 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: 0.328 ppm Count: 17 Average Difference: -0.067 +/- 0.330 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.624 -0.262 RESID 341 (K): HA 4.009 4.009 3.858 0.151 RESID 341 (K): H 8.118 8.118 8.530 -0.412 RESID 342 (E): HA 3.995 3.995 3.985 0.010 RESID 342 (E): H 8.297 8.297 8.240 0.057 RESID 343 (V): HA 3.806 3.806 4.045 -0.239 RESID 343 (V): H 7.982 7.982 8.058 -0.076 RESID 344 (D): HA 4.316 4.316 4.408 -0.092 RESID 344 (D): H 8.220 8.220 7.941 0.279 RESID 345 (E): HA 3.997 3.997 4.442 -0.445 RESID 345 (E): H 8.146 8.146 8.330 -0.184 RESID 346 (V): HA 3.754 3.754 4.216 -0.462 RESID 346 (V): H 8.041 8.041 8.274 -0.233 RESID 347 (D): HA 4.272 4.272 4.693 -0.421 RESID 347 (D): H 8.226 8.226 8.264 -0.038 RESID 348 (A): HA 3.930 3.930 4.369 -0.439 RESID 348 (A): H 8.154 8.154 7.638 0.516 RESID 349 (A): HA 3.980 3.980 4.339 -0.359 RESID 349 (A): H 8.088 8.088 8.145 -0.057 RESID 350 (L): HA 4.050 4.050 4.262 -0.212 RESID 350 (L): H 7.854 7.854 7.509 0.345 RESID 351 (S): HA 4.130 4.130 4.741 -0.611 RESID 351 (S): H 7.983 7.983 7.428 0.555 RESID 352 (D): HA 4.318 4.318 4.696 -0.378 RESID 352 (D): H 8.123 8.123 8.019 0.104 RESID 353 (L): HA 4.012 4.012 4.659 -0.647 RESID 353 (L): H 7.822 7.822 7.502 0.320 RESID 354 (E): HA 3.993 3.993 3.976 0.017 RESID 354 (E): H 8.118 8.118 8.172 -0.054 RESID 355 (I): HA 3.931 3.931 3.974 -0.043 RESID 355 (I): H 7.989 7.989 7.845 0.144 RESID 356 (T): HA 4.070 4.070 4.383 -0.313 RESID 356 (T): H 8.187 8.187 7.619 0.568 RESID 357 (L): HA 4.115 4.115 4.669 -0.554 RESID 357 (L): H 8.274 8.274 8.246 0.028 N HA C CA CB H RESID 341 (K): ----- 0.151 ----- ----- ----- -0.412 RESID 342 (E): ----- 0.010 ----- ----- ----- 0.057 RESID 343 (V): ----- -0.239 ----- ----- ----- -0.076 RESID 344 (D): ----- -0.092 ----- ----- ----- 0.279 RESID 345 (E): ----- -0.445 ----- ----- ----- -0.184 RESID 346 (V): ----- -0.462 ----- ----- ----- -0.233 RESID 347 (D): ----- -0.421 ----- ----- ----- -0.038 RESID 348 (A): ----- -0.439 ----- ----- ----- 0.516 RESID 349 (A): ----- -0.359 ----- ----- ----- -0.057 RESID 350 (L): ----- -0.212 ----- ----- ----- 0.345 RESID 351 (S): ----- -0.611 ----- ----- ----- 0.555 RESID 352 (D): ----- -0.378 ----- ----- ----- 0.104 RESID 353 (L): ----- -0.647 ----- ----- ----- 0.320 RESID 354 (E): ----- 0.017 ----- ----- ----- -0.054 RESID 355 (I): ----- -0.043 ----- ----- ----- 0.144 RESID 356 (T): ----- -0.313 ----- ----- ----- 0.568 RESID 357 (L): ----- -0.554 ----- ----- ----- 0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 18 Average Difference: 0.294 +/- 0.229 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: 0.297 ppm Count: 17 Average Difference: -0.110 +/- 0.285 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.642 -0.280 RESID 341 (K): HA 4.009 4.009 3.965 0.044 RESID 341 (K): H 8.118 8.118 8.153 -0.035 RESID 342 (E): HA 3.995 3.995 4.015 -0.020 RESID 342 (E): H 8.297 8.297 7.914 0.383 RESID 343 (V): HA 3.806 3.806 4.063 -0.257 RESID 343 (V): H 7.982 7.982 7.886 0.096 RESID 344 (D): HA 4.316 4.316 4.429 -0.113 RESID 344 (D): H 8.220 8.220 8.031 0.189 RESID 345 (E): HA 3.997 3.997 4.412 -0.415 RESID 345 (E): H 8.146 8.146 8.435 -0.289 RESID 346 (V): HA 3.754 3.754 3.880 -0.126 RESID 346 (V): H 8.041 8.041 8.116 -0.075 RESID 347 (D): HA 4.272 4.272 4.614 -0.342 RESID 347 (D): H 8.226 8.226 8.226 -0.000 RESID 348 (A): HA 3.930 3.930 4.460 -0.530 RESID 348 (A): H 8.154 8.154 7.413 0.741 RESID 349 (A): HA 3.980 3.980 4.228 -0.248 RESID 349 (A): H 8.088 8.088 8.079 0.009 RESID 350 (L): HA 4.050 4.050 4.261 -0.211 RESID 350 (L): H 7.854 7.854 7.676 0.178 RESID 351 (S): HA 4.130 4.130 4.724 -0.594 RESID 351 (S): H 7.983 7.983 7.437 0.546 RESID 352 (D): HA 4.318 4.318 4.794 -0.476 RESID 352 (D): H 8.123 8.123 8.068 0.055 RESID 353 (L): HA 4.012 4.012 4.602 -0.590 RESID 353 (L): H 7.822 7.822 7.325 0.497 RESID 354 (E): HA 3.993 3.993 3.970 0.023 RESID 354 (E): H 8.118 8.118 8.128 -0.010 RESID 355 (I): HA 3.931 3.931 3.960 -0.029 RESID 355 (I): H 7.989 7.989 7.726 0.263 RESID 356 (T): HA 4.070 4.070 4.316 -0.246 RESID 356 (T): H 8.187 8.187 7.783 0.404 RESID 357 (L): HA 4.115 4.115 4.670 -0.555 RESID 357 (L): H 8.274 8.274 8.233 0.041 N HA C CA CB H RESID 341 (K): ----- 0.044 ----- ----- ----- -0.035 RESID 342 (E): ----- -0.020 ----- ----- ----- 0.383 RESID 343 (V): ----- -0.257 ----- ----- ----- 0.096 RESID 344 (D): ----- -0.113 ----- ----- ----- 0.189 RESID 345 (E): ----- -0.415 ----- ----- ----- -0.289 RESID 346 (V): ----- -0.126 ----- ----- ----- -0.075 RESID 347 (D): ----- -0.342 ----- ----- ----- -0.000 RESID 348 (A): ----- -0.530 ----- ----- ----- 0.741 RESID 349 (A): ----- -0.248 ----- ----- ----- 0.009 RESID 350 (L): ----- -0.211 ----- ----- ----- 0.178 RESID 351 (S): ----- -0.594 ----- ----- ----- 0.546 RESID 352 (D): ----- -0.476 ----- ----- ----- 0.055 RESID 353 (L): ----- -0.590 ----- ----- ----- 0.497 RESID 354 (E): ----- 0.023 ----- ----- ----- -0.010 RESID 355 (I): ----- -0.029 ----- ----- ----- 0.263 RESID 356 (T): ----- -0.246 ----- ----- ----- 0.404 RESID 357 (L): ----- -0.555 ----- ----- ----- 0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 18 Average Difference: 0.276 +/- 0.214 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: 0.311 ppm Count: 17 Average Difference: -0.176 +/- 0.264 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.712 -0.350 RESID 341 (K): HA 4.009 4.009 3.875 0.134 RESID 341 (K): H 8.118 8.118 8.637 -0.519 RESID 342 (E): HA 3.995 3.995 3.931 0.064 RESID 342 (E): H 8.297 8.297 8.692 -0.395 RESID 343 (V): HA 3.806 3.806 4.180 -0.374 RESID 343 (V): H 7.982 7.982 8.275 -0.293 RESID 344 (D): HA 4.316 4.316 4.372 -0.056 RESID 344 (D): H 8.220 8.220 7.776 0.444 RESID 345 (E): HA 3.997 3.997 4.425 -0.428 RESID 345 (E): H 8.146 8.146 8.349 -0.203 RESID 346 (V): HA 3.754 3.754 4.251 -0.497 RESID 346 (V): H 8.041 8.041 8.212 -0.171 RESID 347 (D): HA 4.272 4.272 4.526 -0.254 RESID 347 (D): H 8.226 8.226 8.306 -0.080 RESID 348 (A): HA 3.930 3.930 4.533 -0.603 RESID 348 (A): H 8.154 8.154 7.753 0.401 RESID 349 (A): HA 3.980 3.980 4.226 -0.246 RESID 349 (A): H 8.088 8.088 7.365 0.723 RESID 350 (L): HA 4.050 4.050 4.288 -0.238 RESID 350 (L): H 7.854 7.854 7.579 0.275 RESID 351 (S): HA 4.130 4.130 4.753 -0.623 RESID 351 (S): H 7.983 7.983 7.380 0.603 RESID 352 (D): HA 4.318 4.318 4.756 -0.438 RESID 352 (D): H 8.123 8.123 7.876 0.247 RESID 353 (L): HA 4.012 4.012 4.623 -0.611 RESID 353 (L): H 7.822 7.822 7.355 0.467 RESID 354 (E): HA 3.993 3.993 3.969 0.024 RESID 354 (E): H 8.118 8.118 8.246 -0.128 RESID 355 (I): HA 3.931 3.931 3.949 -0.018 RESID 355 (I): H 7.989 7.989 7.716 0.273 RESID 356 (T): HA 4.070 4.070 4.345 -0.275 RESID 356 (T): H 8.187 8.187 7.654 0.533 RESID 357 (L): HA 4.115 4.115 4.669 -0.554 RESID 357 (L): H 8.274 8.274 8.233 0.041 N HA C CA CB H RESID 341 (K): ----- 0.134 ----- ----- ----- -0.519 RESID 342 (E): ----- 0.064 ----- ----- ----- -0.395 RESID 343 (V): ----- -0.374 ----- ----- ----- -0.293 RESID 344 (D): ----- -0.056 ----- ----- ----- 0.444 RESID 345 (E): ----- -0.428 ----- ----- ----- -0.203 RESID 346 (V): ----- -0.497 ----- ----- ----- -0.171 RESID 347 (D): ----- -0.254 ----- ----- ----- -0.080 RESID 348 (A): ----- -0.603 ----- ----- ----- 0.401 RESID 349 (A): ----- -0.246 ----- ----- ----- 0.723 RESID 350 (L): ----- -0.238 ----- ----- ----- 0.275 RESID 351 (S): ----- -0.623 ----- ----- ----- 0.603 RESID 352 (D): ----- -0.438 ----- ----- ----- 0.247 RESID 353 (L): ----- -0.611 ----- ----- ----- 0.467 RESID 354 (E): ----- 0.024 ----- ----- ----- -0.128 RESID 355 (I): ----- -0.018 ----- ----- ----- 0.273 RESID 356 (T): ----- -0.275 ----- ----- ----- 0.533 RESID 357 (L): ----- -0.554 ----- ----- ----- 0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 18 Average Difference: 0.297 +/- 0.244 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: 0.388 ppm Count: 17 Average Difference: -0.130 +/- 0.377 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.713 -0.351 RESID 341 (K): HA 4.009 4.009 3.795 0.214 RESID 341 (K): H 8.118 8.118 8.731 -0.613 RESID 342 (E): HA 3.995 3.995 4.025 -0.030 RESID 342 (E): H 8.297 8.297 8.335 -0.038 RESID 343 (V): HA 3.806 3.806 4.093 -0.287 RESID 343 (V): H 7.982 7.982 7.933 0.049 RESID 344 (D): HA 4.316 4.316 4.572 -0.256 RESID 344 (D): H 8.220 8.220 7.658 0.562 RESID 345 (E): HA 3.997 3.997 4.709 -0.712 RESID 345 (E): H 8.146 8.146 8.362 -0.216 RESID 346 (V): HA 3.754 3.754 4.264 -0.510 RESID 346 (V): H 8.041 8.041 8.275 -0.234 RESID 347 (D): HA 4.272 4.272 4.708 -0.436 RESID 347 (D): H 8.226 8.226 8.275 -0.049 RESID 348 (A): HA 3.930 3.930 4.379 -0.449 RESID 348 (A): H 8.154 8.154 7.732 0.422 RESID 349 (A): HA 3.980 3.980 4.244 -0.264 RESID 349 (A): H 8.088 8.088 8.226 -0.138 RESID 350 (L): HA 4.050 4.050 4.346 -0.296 RESID 350 (L): H 7.854 7.854 7.711 0.143 RESID 351 (S): HA 4.130 4.130 4.697 -0.567 RESID 351 (S): H 7.983 7.983 7.415 0.568 RESID 352 (D): HA 4.318 4.318 4.741 -0.423 RESID 352 (D): H 8.123 8.123 7.652 0.471 RESID 353 (L): HA 4.012 4.012 4.581 -0.569 RESID 353 (L): H 7.822 7.822 7.381 0.441 RESID 354 (E): HA 3.993 3.993 4.014 -0.021 RESID 354 (E): H 8.118 8.118 8.422 -0.304 RESID 355 (I): HA 3.931 3.931 4.090 -0.159 RESID 355 (I): H 7.989 7.989 7.810 0.179 RESID 356 (T): HA 4.070 4.070 4.471 -0.401 RESID 356 (T): H 8.187 8.187 8.106 0.081 RESID 357 (L): HA 4.115 4.115 4.507 -0.392 RESID 357 (L): H 8.274 8.274 8.450 -0.176 N HA C CA CB H RESID 341 (K): ----- 0.214 ----- ----- ----- -0.613 RESID 342 (E): ----- -0.030 ----- ----- ----- -0.038 RESID 343 (V): ----- -0.287 ----- ----- ----- 0.049 RESID 344 (D): ----- -0.256 ----- ----- ----- 0.562 RESID 345 (E): ----- -0.712 ----- ----- ----- -0.216 RESID 346 (V): ----- -0.510 ----- ----- ----- -0.234 RESID 347 (D): ----- -0.436 ----- ----- ----- -0.049 RESID 348 (A): ----- -0.449 ----- ----- ----- 0.422 RESID 349 (A): ----- -0.264 ----- ----- ----- -0.138 RESID 350 (L): ----- -0.296 ----- ----- ----- 0.143 RESID 351 (S): ----- -0.567 ----- ----- ----- 0.568 RESID 352 (D): ----- -0.423 ----- ----- ----- 0.471 RESID 353 (L): ----- -0.569 ----- ----- ----- 0.441 RESID 354 (E): ----- -0.021 ----- ----- ----- -0.304 RESID 355 (I): ----- -0.159 ----- ----- ----- 0.179 RESID 356 (T): ----- -0.401 ----- ----- ----- 0.081 RESID 357 (L): ----- -0.392 ----- ----- ----- -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 18 Average Difference: 0.328 +/- 0.225 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: 0.336 ppm Count: 17 Average Difference: -0.068 +/- 0.339 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.910 -0.548 RESID 341 (K): HA 4.009 4.009 4.670 -0.661 RESID 341 (K): H 8.118 8.118 8.431 -0.313 RESID 342 (E): HA 3.995 3.995 3.825 0.170 RESID 342 (E): H 8.297 8.297 8.587 -0.290 RESID 343 (V): HA 3.806 3.806 3.983 -0.177 RESID 343 (V): H 7.982 7.982 7.991 -0.009 RESID 344 (D): HA 4.316 4.316 4.637 -0.321 RESID 344 (D): H 8.220 8.220 7.609 0.611 RESID 345 (E): HA 3.997 3.997 4.661 -0.664 RESID 345 (E): H 8.146 8.146 8.189 -0.043 RESID 346 (V): HA 3.754 3.754 4.246 -0.492 RESID 346 (V): H 8.041 8.041 8.326 -0.285 RESID 347 (D): HA 4.272 4.272 4.693 -0.421 RESID 347 (D): H 8.226 8.226 8.299 -0.073 RESID 348 (A): HA 3.930 3.930 4.378 -0.448 RESID 348 (A): H 8.154 8.154 7.711 0.443 RESID 349 (A): HA 3.980 3.980 4.298 -0.318 RESID 349 (A): H 8.088 8.088 8.208 -0.120 RESID 350 (L): HA 4.050 4.050 4.273 -0.223 RESID 350 (L): H 7.854 7.854 7.637 0.217 RESID 351 (S): HA 4.130 4.130 4.730 -0.600 RESID 351 (S): H 7.983 7.983 7.469 0.514 RESID 352 (D): HA 4.318 4.318 4.719 -0.401 RESID 352 (D): H 8.123 8.123 7.898 0.225 RESID 353 (L): HA 4.012 4.012 4.600 -0.588 RESID 353 (L): H 7.822 7.822 7.346 0.476 RESID 354 (E): HA 3.993 3.993 3.983 0.010 RESID 354 (E): H 8.118 8.118 8.250 -0.132 RESID 355 (I): HA 3.931 3.931 3.958 -0.027 RESID 355 (I): H 7.989 7.989 7.739 0.250 RESID 356 (T): HA 4.070 4.070 4.295 -0.225 RESID 356 (T): H 8.187 8.187 7.748 0.439 RESID 357 (L): HA 4.115 4.115 4.647 -0.532 RESID 357 (L): H 8.274 8.274 8.372 -0.098 N HA C CA CB H RESID 341 (K): ----- -0.661 ----- ----- ----- -0.313 RESID 342 (E): ----- 0.170 ----- ----- ----- -0.290 RESID 343 (V): ----- -0.177 ----- ----- ----- -0.009 RESID 344 (D): ----- -0.321 ----- ----- ----- 0.611 RESID 345 (E): ----- -0.664 ----- ----- ----- -0.043 RESID 346 (V): ----- -0.492 ----- ----- ----- -0.285 RESID 347 (D): ----- -0.421 ----- ----- ----- -0.073 RESID 348 (A): ----- -0.448 ----- ----- ----- 0.443 RESID 349 (A): ----- -0.318 ----- ----- ----- -0.120 RESID 350 (L): ----- -0.223 ----- ----- ----- 0.217 RESID 351 (S): ----- -0.600 ----- ----- ----- 0.514 RESID 352 (D): ----- -0.401 ----- ----- ----- 0.225 RESID 353 (L): ----- -0.588 ----- ----- ----- 0.476 RESID 354 (E): ----- 0.010 ----- ----- ----- -0.132 RESID 355 (I): ----- -0.027 ----- ----- ----- 0.250 RESID 356 (T): ----- -0.225 ----- ----- ----- 0.439 RESID 357 (L): ----- -0.532 ----- ----- ----- -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: 0.429 ppm Count: 18 Average Difference: 0.359 +/- 0.241 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: 0.318 ppm Count: 17 Average Difference: -0.107 +/- 0.309 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.639 -0.277 RESID 341 (K): HA 4.009 4.009 3.968 0.041 RESID 341 (K): H 8.118 8.118 8.186 -0.068 RESID 342 (E): HA 3.995 3.995 4.023 -0.028 RESID 342 (E): H 8.297 8.297 7.945 0.352 RESID 343 (V): HA 3.806 3.806 4.123 -0.317 RESID 343 (V): H 7.982 7.982 8.007 -0.025 RESID 344 (D): HA 4.316 4.316 4.355 -0.039 RESID 344 (D): H 8.220 8.220 7.713 0.507 RESID 345 (E): HA 3.997 3.997 4.332 -0.335 RESID 345 (E): H 8.146 8.146 8.322 -0.176 RESID 346 (V): HA 3.754 3.754 4.207 -0.453 RESID 346 (V): H 8.041 8.041 8.170 -0.129 RESID 347 (D): HA 4.272 4.272 4.713 -0.441 RESID 347 (D): H 8.226 8.226 8.244 -0.018 RESID 348 (A): HA 3.930 3.930 4.374 -0.444 RESID 348 (A): H 8.154 8.154 7.691 0.463 RESID 349 (A): HA 3.980 3.980 4.279 -0.299 RESID 349 (A): H 8.088 8.088 8.281 -0.193 RESID 350 (L): HA 4.050 4.050 4.277 -0.227 RESID 350 (L): H 7.854 7.854 7.703 0.151 RESID 351 (S): HA 4.130 4.130 4.711 -0.581 RESID 351 (S): H 7.983 7.983 7.482 0.501 RESID 352 (D): HA 4.318 4.318 4.694 -0.376 RESID 352 (D): H 8.123 8.123 7.971 0.152 RESID 353 (L): HA 4.012 4.012 4.577 -0.565 RESID 353 (L): H 7.822 7.822 7.440 0.382 RESID 354 (E): HA 3.993 3.993 3.976 0.017 RESID 354 (E): H 8.118 8.118 8.307 -0.189 RESID 355 (I): HA 3.931 3.931 3.974 -0.043 RESID 355 (I): H 7.989 7.989 7.695 0.294 RESID 356 (T): HA 4.070 4.070 4.345 -0.275 RESID 356 (T): H 8.187 8.187 7.669 0.518 RESID 357 (L): HA 4.115 4.115 4.634 -0.519 RESID 357 (L): H 8.274 8.274 8.195 0.079 N HA C CA CB H RESID 341 (K): ----- 0.041 ----- ----- ----- -0.068 RESID 342 (E): ----- -0.028 ----- ----- ----- 0.352 RESID 343 (V): ----- -0.317 ----- ----- ----- -0.025 RESID 344 (D): ----- -0.039 ----- ----- ----- 0.507 RESID 345 (E): ----- -0.335 ----- ----- ----- -0.176 RESID 346 (V): ----- -0.453 ----- ----- ----- -0.129 RESID 347 (D): ----- -0.441 ----- ----- ----- -0.018 RESID 348 (A): ----- -0.444 ----- ----- ----- 0.463 RESID 349 (A): ----- -0.299 ----- ----- ----- -0.193 RESID 350 (L): ----- -0.227 ----- ----- ----- 0.151 RESID 351 (S): ----- -0.581 ----- ----- ----- 0.501 RESID 352 (D): ----- -0.376 ----- ----- ----- 0.152 RESID 353 (L): ----- -0.565 ----- ----- ----- 0.382 RESID 354 (E): ----- 0.017 ----- ----- ----- -0.189 RESID 355 (I): ----- -0.043 ----- ----- ----- 0.294 RESID 356 (T): ----- -0.275 ----- ----- ----- 0.518 RESID 357 (L): ----- -0.519 ----- ----- ----- 0.079 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 18 Average Difference: 0.287 +/- 0.202 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: 0.300 ppm Count: 17 Average Difference: -0.153 +/- 0.266 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.702 -0.340 RESID 341 (K): HA 4.009 4.009 3.831 0.178 RESID 341 (K): H 8.118 8.118 7.950 0.168 RESID 342 (E): HA 3.995 3.995 3.903 0.092 RESID 342 (E): H 8.297 8.297 8.596 -0.299 RESID 343 (V): HA 3.806 3.806 4.024 -0.218 RESID 343 (V): H 7.982 7.982 8.045 -0.063 RESID 344 (D): HA 4.316 4.316 4.699 -0.383 RESID 344 (D): H 8.220 8.220 7.605 0.615 RESID 345 (E): HA 3.997 3.997 4.654 -0.657 RESID 345 (E): H 8.146 8.146 8.310 -0.164 RESID 346 (V): HA 3.754 3.754 4.179 -0.425 RESID 346 (V): H 8.041 8.041 8.562 -0.521 RESID 347 (D): HA 4.272 4.272 4.635 -0.363 RESID 347 (D): H 8.226 8.226 8.225 0.001 RESID 348 (A): HA 3.930 3.930 4.442 -0.512 RESID 348 (A): H 8.154 8.154 7.479 0.675 RESID 349 (A): HA 3.980 3.980 4.315 -0.335 RESID 349 (A): H 8.088 8.088 8.229 -0.141 RESID 350 (L): HA 4.050 4.050 4.343 -0.293 RESID 350 (L): H 7.854 7.854 7.744 0.110 RESID 351 (S): HA 4.130 4.130 4.658 -0.528 RESID 351 (S): H 7.983 7.983 7.355 0.628 RESID 352 (D): HA 4.318 4.318 4.763 -0.445 RESID 352 (D): H 8.123 8.123 7.582 0.541 RESID 353 (L): HA 4.012 4.012 4.539 -0.527 RESID 353 (L): H 7.822 7.822 7.446 0.376 RESID 354 (E): HA 3.993 3.993 4.027 -0.034 RESID 354 (E): H 8.118 8.118 8.426 -0.308 RESID 355 (I): HA 3.931 3.931 4.046 -0.115 RESID 355 (I): H 7.989 7.989 7.827 0.162 RESID 356 (T): HA 4.070 4.070 4.501 -0.431 RESID 356 (T): H 8.187 8.187 8.069 0.118 RESID 357 (L): HA 4.115 4.115 4.514 -0.399 RESID 357 (L): H 8.274 8.274 8.176 0.098 N HA C CA CB H RESID 341 (K): ----- 0.178 ----- ----- ----- 0.168 RESID 342 (E): ----- 0.092 ----- ----- ----- -0.299 RESID 343 (V): ----- -0.218 ----- ----- ----- -0.063 RESID 344 (D): ----- -0.383 ----- ----- ----- 0.615 RESID 345 (E): ----- -0.657 ----- ----- ----- -0.164 RESID 346 (V): ----- -0.425 ----- ----- ----- -0.521 RESID 347 (D): ----- -0.363 ----- ----- ----- 0.001 RESID 348 (A): ----- -0.512 ----- ----- ----- 0.675 RESID 349 (A): ----- -0.335 ----- ----- ----- -0.141 RESID 350 (L): ----- -0.293 ----- ----- ----- 0.110 RESID 351 (S): ----- -0.528 ----- ----- ----- 0.628 RESID 352 (D): ----- -0.445 ----- ----- ----- 0.541 RESID 353 (L): ----- -0.527 ----- ----- ----- 0.376 RESID 354 (E): ----- -0.034 ----- ----- ----- -0.308 RESID 355 (I): ----- -0.115 ----- ----- ----- 0.162 RESID 356 (T): ----- -0.431 ----- ----- ----- 0.118 RESID 357 (L): ----- -0.399 ----- ----- ----- 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: 0.385 ppm Count: 18 Average Difference: 0.319 +/- 0.222 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: 0.365 ppm Count: 17 Average Difference: -0.117 +/- 0.356 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.956 -0.594 RESID 341 (K): HA 4.009 4.009 4.624 -0.615 RESID 341 (K): H 8.118 8.118 8.250 -0.132 RESID 342 (E): HA 3.995 3.995 3.860 0.136 RESID 342 (E): H 8.297 8.297 8.574 -0.277 RESID 343 (V): HA 3.806 3.806 3.919 -0.113 RESID 343 (V): H 7.982 7.982 8.015 -0.033 RESID 344 (D): HA 4.316 4.316 4.665 -0.349 RESID 344 (D): H 8.220 8.220 7.566 0.654 RESID 345 (E): HA 3.997 3.997 4.821 -0.824 RESID 345 (E): H 8.146 8.146 8.335 -0.189 RESID 346 (V): HA 3.754 3.754 4.119 -0.365 RESID 346 (V): H 8.041 8.041 8.252 -0.211 RESID 347 (D): HA 4.272 4.272 4.732 -0.460 RESID 347 (D): H 8.226 8.226 8.258 -0.032 RESID 348 (A): HA 3.930 3.930 4.363 -0.433 RESID 348 (A): H 8.154 8.154 7.733 0.421 RESID 349 (A): HA 3.980 3.980 4.204 -0.224 RESID 349 (A): H 8.088 8.088 8.264 -0.176 RESID 350 (L): HA 4.050 4.050 4.361 -0.311 RESID 350 (L): H 7.854 7.854 7.765 0.089 RESID 351 (S): HA 4.130 4.130 4.737 -0.607 RESID 351 (S): H 7.983 7.983 7.585 0.398 RESID 352 (D): HA 4.318 4.318 4.754 -0.436 RESID 352 (D): H 8.123 8.123 7.645 0.478 RESID 353 (L): HA 4.012 4.012 4.561 -0.549 RESID 353 (L): H 7.822 7.822 7.458 0.364 RESID 354 (E): HA 3.993 3.993 4.005 -0.012 RESID 354 (E): H 8.118 8.118 8.425 -0.307 RESID 355 (I): HA 3.931 3.931 4.038 -0.107 RESID 355 (I): H 7.989 7.989 7.766 0.223 RESID 356 (T): HA 4.070 4.070 4.508 -0.438 RESID 356 (T): H 8.187 8.187 8.112 0.075 RESID 357 (L): HA 4.115 4.115 4.388 -0.273 RESID 357 (L): H 8.274 8.274 8.251 0.023 N HA C CA CB H RESID 341 (K): ----- -0.615 ----- ----- ----- -0.132 RESID 342 (E): ----- 0.136 ----- ----- ----- -0.277 RESID 343 (V): ----- -0.113 ----- ----- ----- -0.033 RESID 344 (D): ----- -0.349 ----- ----- ----- 0.654 RESID 345 (E): ----- -0.824 ----- ----- ----- -0.189 RESID 346 (V): ----- -0.365 ----- ----- ----- -0.211 RESID 347 (D): ----- -0.460 ----- ----- ----- -0.032 RESID 348 (A): ----- -0.433 ----- ----- ----- 0.421 RESID 349 (A): ----- -0.224 ----- ----- ----- -0.176 RESID 350 (L): ----- -0.311 ----- ----- ----- 0.089 RESID 351 (S): ----- -0.607 ----- ----- ----- 0.398 RESID 352 (D): ----- -0.436 ----- ----- ----- 0.478 RESID 353 (L): ----- -0.549 ----- ----- ----- 0.364 RESID 354 (E): ----- -0.012 ----- ----- ----- -0.307 RESID 355 (I): ----- -0.107 ----- ----- ----- 0.223 RESID 356 (T): ----- -0.438 ----- ----- ----- 0.075 RESID 357 (L): ----- -0.273 ----- ----- ----- 0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 18 Average Difference: 0.365 +/- 0.240 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: 0.296 ppm Count: 17 Average Difference: -0.080 +/- 0.294 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.705 -0.343 RESID 341 (K): HA 4.009 4.009 4.446 -0.437 RESID 341 (K): H 8.118 8.118 8.543 -0.425 RESID 342 (E): HA 3.995 3.995 3.950 0.045 RESID 342 (E): H 8.297 8.297 8.542 -0.245 RESID 343 (V): HA 3.806 3.806 4.021 -0.215 RESID 343 (V): H 7.982 7.982 8.191 -0.209 RESID 344 (D): HA 4.316 4.316 4.467 -0.151 RESID 344 (D): H 8.220 8.220 7.549 0.671 RESID 345 (E): HA 3.997 3.997 4.629 -0.632 RESID 345 (E): H 8.146 8.146 8.442 -0.296 RESID 346 (V): HA 3.754 3.754 4.264 -0.510 RESID 346 (V): H 8.041 8.041 8.362 -0.321 RESID 347 (D): HA 4.272 4.272 4.678 -0.406 RESID 347 (D): H 8.226 8.226 8.306 -0.080 RESID 348 (A): HA 3.930 3.930 4.365 -0.435 RESID 348 (A): H 8.154 8.154 7.691 0.463 RESID 349 (A): HA 3.980 3.980 4.233 -0.253 RESID 349 (A): H 8.088 8.088 8.127 -0.039 RESID 350 (L): HA 4.050 4.050 4.294 -0.244 RESID 350 (L): H 7.854 7.854 7.633 0.221 RESID 351 (S): HA 4.130 4.130 4.764 -0.634 RESID 351 (S): H 7.983 7.983 7.471 0.512 RESID 352 (D): HA 4.318 4.318 4.783 -0.465 RESID 352 (D): H 8.123 8.123 7.918 0.205 RESID 353 (L): HA 4.012 4.012 4.601 -0.589 RESID 353 (L): H 7.822 7.822 7.330 0.492 RESID 354 (E): HA 3.993 3.993 3.982 0.011 RESID 354 (E): H 8.118 8.118 8.315 -0.197 RESID 355 (I): HA 3.931 3.931 3.977 -0.046 RESID 355 (I): H 7.989 7.989 7.833 0.156 RESID 356 (T): HA 4.070 4.070 4.411 -0.341 RESID 356 (T): H 8.187 8.187 7.887 0.300 RESID 357 (L): HA 4.115 4.115 4.369 -0.254 RESID 357 (L): H 8.274 8.274 8.545 -0.271 N HA C CA CB H RESID 341 (K): ----- -0.437 ----- ----- ----- -0.425 RESID 342 (E): ----- 0.045 ----- ----- ----- -0.245 RESID 343 (V): ----- -0.215 ----- ----- ----- -0.209 RESID 344 (D): ----- -0.151 ----- ----- ----- 0.671 RESID 345 (E): ----- -0.632 ----- ----- ----- -0.296 RESID 346 (V): ----- -0.510 ----- ----- ----- -0.321 RESID 347 (D): ----- -0.406 ----- ----- ----- -0.080 RESID 348 (A): ----- -0.435 ----- ----- ----- 0.463 RESID 349 (A): ----- -0.253 ----- ----- ----- -0.039 RESID 350 (L): ----- -0.244 ----- ----- ----- 0.221 RESID 351 (S): ----- -0.634 ----- ----- ----- 0.512 RESID 352 (D): ----- -0.465 ----- ----- ----- 0.205 RESID 353 (L): ----- -0.589 ----- ----- ----- 0.492 RESID 354 (E): ----- 0.011 ----- ----- ----- -0.197 RESID 355 (I): ----- -0.046 ----- ----- ----- 0.156 RESID 356 (T): ----- -0.341 ----- ----- ----- 0.300 RESID 357 (L): ----- -0.254 ----- ----- ----- -0.271 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 18 Average Difference: 0.328 +/- 0.208 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: 0.340 ppm Count: 17 Average Difference: -0.055 +/- 0.346 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.390 -0.028 RESID 341 (K): HA 4.009 4.009 3.824 0.185 RESID 341 (K): H 8.118 8.118 8.680 -0.562 RESID 342 (E): HA 3.995 3.995 4.064 -0.069 RESID 342 (E): H 8.297 8.297 7.710 0.587 RESID 343 (V): HA 3.806 3.806 4.062 -0.256 RESID 343 (V): H 7.982 7.982 7.963 0.019 RESID 344 (D): HA 4.316 4.316 4.434 -0.118 RESID 344 (D): H 8.220 8.220 7.795 0.425 RESID 345 (E): HA 3.997 3.997 4.371 -0.374 RESID 345 (E): H 8.146 8.146 8.357 -0.211 RESID 346 (V): HA 3.754 3.754 4.242 -0.488 RESID 346 (V): H 8.041 8.041 8.179 -0.138 RESID 347 (D): HA 4.272 4.272 4.706 -0.434 RESID 347 (D): H 8.226 8.226 8.270 -0.044 RESID 348 (A): HA 3.930 3.930 4.364 -0.434 RESID 348 (A): H 8.154 8.154 7.696 0.458 RESID 349 (A): HA 3.980 3.980 4.216 -0.236 RESID 349 (A): H 8.088 8.088 8.270 -0.182 RESID 350 (L): HA 4.050 4.050 4.224 -0.174 RESID 350 (L): H 7.854 7.854 7.626 0.228 RESID 351 (S): HA 4.130 4.130 4.703 -0.573 RESID 351 (S): H 7.983 7.983 7.511 0.472 RESID 352 (D): HA 4.318 4.318 4.738 -0.420 RESID 352 (D): H 8.123 8.123 8.159 -0.036 RESID 353 (L): HA 4.012 4.012 4.646 -0.634 RESID 353 (L): H 7.822 7.822 7.400 0.422 RESID 354 (E): HA 3.993 3.993 3.963 0.030 RESID 354 (E): H 8.118 8.118 8.272 -0.154 RESID 355 (I): HA 3.931 3.931 3.948 -0.017 RESID 355 (I): H 7.989 7.989 7.740 0.249 RESID 356 (T): HA 4.070 4.070 4.282 -0.212 RESID 356 (T): H 8.187 8.187 7.822 0.365 RESID 357 (L): HA 4.115 4.115 4.616 -0.501 RESID 357 (L): H 8.274 8.274 8.465 -0.191 N HA C CA CB H RESID 341 (K): ----- 0.185 ----- ----- ----- -0.562 RESID 342 (E): ----- -0.069 ----- ----- ----- 0.587 RESID 343 (V): ----- -0.256 ----- ----- ----- 0.019 RESID 344 (D): ----- -0.118 ----- ----- ----- 0.425 RESID 345 (E): ----- -0.374 ----- ----- ----- -0.211 RESID 346 (V): ----- -0.488 ----- ----- ----- -0.138 RESID 347 (D): ----- -0.434 ----- ----- ----- -0.044 RESID 348 (A): ----- -0.434 ----- ----- ----- 0.458 RESID 349 (A): ----- -0.236 ----- ----- ----- -0.182 RESID 350 (L): ----- -0.174 ----- ----- ----- 0.228 RESID 351 (S): ----- -0.573 ----- ----- ----- 0.472 RESID 352 (D): ----- -0.420 ----- ----- ----- -0.036 RESID 353 (L): ----- -0.634 ----- ----- ----- 0.422 RESID 354 (E): ----- 0.030 ----- ----- ----- -0.154 RESID 355 (I): ----- -0.017 ----- ----- ----- 0.249 RESID 356 (T): ----- -0.212 ----- ----- ----- 0.365 RESID 357 (L): ----- -0.501 ----- ----- ----- -0.191 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 18 Average Difference: 0.264 +/- 0.231 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: 0.331 ppm Count: 17 Average Difference: -0.100 +/- 0.325 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.311 0.051 RESID 341 (K): HA 4.009 4.009 4.407 -0.398 RESID 341 (K): H 8.118 8.118 8.491 -0.373 RESID 342 (E): HA 3.995 3.995 4.325 -0.330 RESID 342 (E): H 8.297 8.297 8.871 -0.574 RESID 343 (V): HA 3.806 3.806 4.059 -0.253 RESID 343 (V): H 7.982 7.982 7.674 0.308 RESID 344 (D): HA 4.316 4.316 4.274 0.042 RESID 344 (D): H 8.220 8.220 7.921 0.299 RESID 345 (E): HA 3.997 3.997 3.993 0.004 RESID 345 (E): H 8.146 8.146 8.556 -0.410 RESID 346 (V): HA 3.754 3.754 3.927 -0.173 RESID 346 (V): H 8.041 8.041 8.096 -0.055 RESID 347 (D): HA 4.272 4.272 4.659 -0.387 RESID 347 (D): H 8.226 8.226 8.328 -0.102 RESID 348 (A): HA 3.930 3.930 4.512 -0.582 RESID 348 (A): H 8.154 8.154 7.408 0.746 RESID 349 (A): HA 3.980 3.980 4.238 -0.258 RESID 349 (A): H 8.088 8.088 8.150 -0.062 RESID 350 (L): HA 4.050 4.050 4.357 -0.307 RESID 350 (L): H 7.854 7.854 7.806 0.048 RESID 351 (S): HA 4.130 4.130 4.721 -0.591 RESID 351 (S): H 7.983 7.983 7.337 0.646 RESID 352 (D): HA 4.318 4.318 4.790 -0.472 RESID 352 (D): H 8.123 8.123 7.649 0.474 RESID 353 (L): HA 4.012 4.012 4.561 -0.549 RESID 353 (L): H 7.822 7.822 7.417 0.405 RESID 354 (E): HA 3.993 3.993 4.010 -0.017 RESID 354 (E): H 8.118 8.118 8.282 -0.164 RESID 355 (I): HA 3.931 3.931 4.027 -0.096 RESID 355 (I): H 7.989 7.989 7.761 0.228 RESID 356 (T): HA 4.070 4.070 4.480 -0.410 RESID 356 (T): H 8.187 8.187 8.065 0.122 RESID 357 (L): HA 4.115 4.115 4.539 -0.424 RESID 357 (L): H 8.274 8.274 8.200 0.074 N HA C CA CB H RESID 341 (K): ----- -0.398 ----- ----- ----- -0.373 RESID 342 (E): ----- -0.330 ----- ----- ----- -0.574 RESID 343 (V): ----- -0.253 ----- ----- ----- 0.308 RESID 344 (D): ----- 0.042 ----- ----- ----- 0.299 RESID 345 (E): ----- 0.004 ----- ----- ----- -0.410 RESID 346 (V): ----- -0.173 ----- ----- ----- -0.055 RESID 347 (D): ----- -0.387 ----- ----- ----- -0.102 RESID 348 (A): ----- -0.582 ----- ----- ----- 0.746 RESID 349 (A): ----- -0.258 ----- ----- ----- -0.062 RESID 350 (L): ----- -0.307 ----- ----- ----- 0.048 RESID 351 (S): ----- -0.591 ----- ----- ----- 0.646 RESID 352 (D): ----- -0.472 ----- ----- ----- 0.474 RESID 353 (L): ----- -0.549 ----- ----- ----- 0.405 RESID 354 (E): ----- -0.017 ----- ----- ----- -0.164 RESID 355 (I): ----- -0.096 ----- ----- ----- 0.228 RESID 356 (T): ----- -0.410 ----- ----- ----- 0.122 RESID 357 (L): ----- -0.424 ----- ----- ----- 0.074 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 18 Average Difference: 0.286 +/- 0.213 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: 0.368 ppm Count: 17 Average Difference: -0.095 +/- 0.366 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.560 -0.198 RESID 341 (K): HA 4.009 4.009 3.998 0.011 RESID 341 (K): H 8.118 8.118 8.496 -0.378 RESID 342 (E): HA 3.995 3.995 4.038 -0.043 RESID 342 (E): H 8.297 8.297 7.979 0.318 RESID 343 (V): HA 3.806 3.806 4.167 -0.361 RESID 343 (V): H 7.982 7.982 7.880 0.102 RESID 344 (D): HA 4.316 4.316 4.750 -0.434 RESID 344 (D): H 8.220 8.220 7.625 0.595 RESID 345 (E): HA 3.997 3.997 4.688 -0.691 RESID 345 (E): H 8.146 8.146 8.328 -0.182 RESID 346 (V): HA 3.754 3.754 4.264 -0.510 RESID 346 (V): H 8.041 8.041 8.364 -0.323 RESID 347 (D): HA 4.272 4.272 4.691 -0.419 RESID 347 (D): H 8.226 8.226 8.240 -0.014 RESID 348 (A): HA 3.930 3.930 4.374 -0.444 RESID 348 (A): H 8.154 8.154 7.695 0.459 RESID 349 (A): HA 3.980 3.980 4.295 -0.315 RESID 349 (A): H 8.088 8.088 8.250 -0.162 RESID 350 (L): HA 4.050 4.050 4.374 -0.324 RESID 350 (L): H 7.854 7.854 7.763 0.091 RESID 351 (S): HA 4.130 4.130 4.767 -0.637 RESID 351 (S): H 7.983 7.983 7.357 0.626 RESID 352 (D): HA 4.318 4.318 4.713 -0.395 RESID 352 (D): H 8.123 8.123 7.636 0.487 RESID 353 (L): HA 4.012 4.012 4.551 -0.539 RESID 353 (L): H 7.822 7.822 7.390 0.432 RESID 354 (E): HA 3.993 3.993 4.005 -0.012 RESID 354 (E): H 8.118 8.118 8.467 -0.349 RESID 355 (I): HA 3.931 3.931 4.090 -0.159 RESID 355 (I): H 7.989 7.989 7.755 0.234 RESID 356 (T): HA 4.070 4.070 4.464 -0.394 RESID 356 (T): H 8.187 8.187 8.228 -0.041 RESID 357 (L): HA 4.115 4.115 4.484 -0.369 RESID 357 (L): H 8.274 8.274 8.472 -0.198 N HA C CA CB H RESID 341 (K): ----- 0.011 ----- ----- ----- -0.378 RESID 342 (E): ----- -0.043 ----- ----- ----- 0.318 RESID 343 (V): ----- -0.361 ----- ----- ----- 0.102 RESID 344 (D): ----- -0.434 ----- ----- ----- 0.595 RESID 345 (E): ----- -0.691 ----- ----- ----- -0.182 RESID 346 (V): ----- -0.510 ----- ----- ----- -0.323 RESID 347 (D): ----- -0.419 ----- ----- ----- -0.014 RESID 348 (A): ----- -0.444 ----- ----- ----- 0.459 RESID 349 (A): ----- -0.315 ----- ----- ----- -0.162 RESID 350 (L): ----- -0.324 ----- ----- ----- 0.091 RESID 351 (S): ----- -0.637 ----- ----- ----- 0.626 RESID 352 (D): ----- -0.395 ----- ----- ----- 0.487 RESID 353 (L): ----- -0.539 ----- ----- ----- 0.432 RESID 354 (E): ----- -0.012 ----- ----- ----- -0.349 RESID 355 (I): ----- -0.159 ----- ----- ----- 0.234 RESID 356 (T): ----- -0.394 ----- ----- ----- -0.041 RESID 357 (L): ----- -0.369 ----- ----- ----- -0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 18 Average Difference: 0.346 +/- 0.201 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: 0.345 ppm Count: 17 Average Difference: -0.100 +/- 0.341 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.828 -0.466 RESID 341 (K): HA 4.009 4.009 4.539 -0.530 RESID 341 (K): H 8.118 8.118 8.393 -0.275 RESID 342 (E): HA 3.995 3.995 3.945 0.050 RESID 342 (E): H 8.297 8.297 8.675 -0.378 RESID 343 (V): HA 3.806 3.806 4.408 -0.602 RESID 343 (V): H 7.982 7.982 8.096 -0.114 RESID 344 (D): HA 4.316 4.316 4.688 -0.372 RESID 344 (D): H 8.220 8.220 7.809 0.411 RESID 345 (E): HA 3.997 3.997 3.999 -0.002 RESID 345 (E): H 8.146 8.146 8.684 -0.538 RESID 346 (V): HA 3.754 3.754 3.868 -0.114 RESID 346 (V): H 8.041 8.041 7.935 0.106 RESID 347 (D): HA 4.272 4.272 4.614 -0.342 RESID 347 (D): H 8.226 8.226 8.210 0.016 RESID 348 (A): HA 3.930 3.930 4.485 -0.555 RESID 348 (A): H 8.154 8.154 7.378 0.776 RESID 349 (A): HA 3.980 3.980 4.225 -0.245 RESID 349 (A): H 8.088 8.088 8.073 0.015 RESID 350 (L): HA 4.050 4.050 4.272 -0.222 RESID 350 (L): H 7.854 7.854 7.743 0.111 RESID 351 (S): HA 4.130 4.130 4.799 -0.669 RESID 351 (S): H 7.983 7.983 7.502 0.481 RESID 352 (D): HA 4.318 4.318 4.731 -0.413 RESID 352 (D): H 8.123 8.123 7.948 0.175 RESID 353 (L): HA 4.012 4.012 4.610 -0.598 RESID 353 (L): H 7.822 7.822 7.342 0.480 RESID 354 (E): HA 3.993 3.993 3.973 0.020 RESID 354 (E): H 8.118 8.118 8.269 -0.151 RESID 355 (I): HA 3.931 3.931 3.957 -0.026 RESID 355 (I): H 7.989 7.989 7.726 0.263 RESID 356 (T): HA 4.070 4.070 4.340 -0.270 RESID 356 (T): H 8.187 8.187 7.613 0.574 RESID 357 (L): HA 4.115 4.115 4.669 -0.554 RESID 357 (L): H 8.274 8.274 8.229 0.045 N HA C CA CB H RESID 341 (K): ----- -0.530 ----- ----- ----- -0.275 RESID 342 (E): ----- 0.050 ----- ----- ----- -0.378 RESID 343 (V): ----- -0.602 ----- ----- ----- -0.114 RESID 344 (D): ----- -0.372 ----- ----- ----- 0.411 RESID 345 (E): ----- -0.002 ----- ----- ----- -0.538 RESID 346 (V): ----- -0.114 ----- ----- ----- 0.106 RESID 347 (D): ----- -0.342 ----- ----- ----- 0.016 RESID 348 (A): ----- -0.555 ----- ----- ----- 0.776 RESID 349 (A): ----- -0.245 ----- ----- ----- 0.015 RESID 350 (L): ----- -0.222 ----- ----- ----- 0.111 RESID 351 (S): ----- -0.669 ----- ----- ----- 0.481 RESID 352 (D): ----- -0.413 ----- ----- ----- 0.175 RESID 353 (L): ----- -0.598 ----- ----- ----- 0.480 RESID 354 (E): ----- 0.020 ----- ----- ----- -0.151 RESID 355 (I): ----- -0.026 ----- ----- ----- 0.263 RESID 356 (T): ----- -0.270 ----- ----- ----- 0.574 RESID 357 (L): ----- -0.554 ----- ----- ----- 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: 0.402 ppm Count: 18 Average Difference: 0.328 +/- 0.238 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: 0.362 ppm Count: 17 Average Difference: -0.118 +/- 0.353 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.446 -0.084 RESID 341 (K): HA 4.009 4.009 4.410 -0.401 RESID 341 (K): H 8.118 8.118 8.545 -0.427 RESID 342 (E): HA 3.995 3.995 4.407 -0.412 RESID 342 (E): H 8.297 8.297 8.890 -0.593 RESID 343 (V): HA 3.806 3.806 3.947 -0.141 RESID 343 (V): H 7.982 7.982 7.925 0.057 RESID 344 (D): HA 4.316 4.316 4.620 -0.304 RESID 344 (D): H 8.220 8.220 7.909 0.311 RESID 345 (E): HA 3.997 3.997 4.169 -0.172 RESID 345 (E): H 8.146 8.146 8.247 -0.101 RESID 346 (V): HA 3.754 3.754 4.166 -0.412 RESID 346 (V): H 8.041 8.041 8.635 -0.594 RESID 347 (D): HA 4.272 4.272 4.543 -0.271 RESID 347 (D): H 8.226 8.226 8.370 -0.144 RESID 348 (A): HA 3.930 3.930 4.498 -0.568 RESID 348 (A): H 8.154 8.154 7.768 0.386 RESID 349 (A): HA 3.980 3.980 4.259 -0.279 RESID 349 (A): H 8.088 8.088 7.445 0.643 RESID 350 (L): HA 4.050 4.050 4.259 -0.209 RESID 350 (L): H 7.854 7.854 7.615 0.239 RESID 351 (S): HA 4.130 4.130 4.689 -0.559 RESID 351 (S): H 7.983 7.983 7.423 0.560 RESID 352 (D): HA 4.318 4.318 4.742 -0.424 RESID 352 (D): H 8.123 8.123 7.998 0.125 RESID 353 (L): HA 4.012 4.012 4.621 -0.609 RESID 353 (L): H 7.822 7.822 7.372 0.450 RESID 354 (E): HA 3.993 3.993 3.994 -0.001 RESID 354 (E): H 8.118 8.118 8.251 -0.133 RESID 355 (I): HA 3.931 3.931 4.079 -0.148 RESID 355 (I): H 7.989 7.989 7.674 0.315 RESID 356 (T): HA 4.070 4.070 4.394 -0.324 RESID 356 (T): H 8.187 8.187 7.803 0.384 RESID 357 (L): HA 4.115 4.115 4.483 -0.368 RESID 357 (L): H 8.274 8.274 8.185 0.089 N HA C CA CB H RESID 341 (K): ----- -0.401 ----- ----- ----- -0.427 RESID 342 (E): ----- -0.412 ----- ----- ----- -0.593 RESID 343 (V): ----- -0.141 ----- ----- ----- 0.057 RESID 344 (D): ----- -0.304 ----- ----- ----- 0.311 RESID 345 (E): ----- -0.172 ----- ----- ----- -0.101 RESID 346 (V): ----- -0.412 ----- ----- ----- -0.594 RESID 347 (D): ----- -0.271 ----- ----- ----- -0.144 RESID 348 (A): ----- -0.568 ----- ----- ----- 0.386 RESID 349 (A): ----- -0.279 ----- ----- ----- 0.643 RESID 350 (L): ----- -0.209 ----- ----- ----- 0.239 RESID 351 (S): ----- -0.559 ----- ----- ----- 0.560 RESID 352 (D): ----- -0.424 ----- ----- ----- 0.125 RESID 353 (L): ----- -0.609 ----- ----- ----- 0.450 RESID 354 (E): ----- -0.001 ----- ----- ----- -0.133 RESID 355 (I): ----- -0.148 ----- ----- ----- 0.315 RESID 356 (T): ----- -0.324 ----- ----- ----- 0.384 RESID 357 (L): ----- -0.368 ----- ----- ----- 0.089 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 18 Average Difference: 0.316 +/- 0.171 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: 0.379 ppm Count: 17 Average Difference: -0.092 +/- 0.379 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 340 (D): HA 4.362 4.362 4.694 -0.332 RESID 341 (K): HA 4.009 4.009 3.969 0.040 RESID 341 (K): H 8.118 8.118 8.220 -0.102 RESID 342 (E): HA 3.995 3.995 3.811 0.184 RESID 342 (E): H 8.297 8.297 8.595 -0.298 RESID 343 (V): HA 3.806 3.806 4.160 -0.354 RESID 343 (V): H 7.982 7.982 8.001 -0.019 RESID 344 (D): HA 4.316 4.316 4.667 -0.351 RESID 344 (D): H 8.220 8.220 7.873 0.347 RESID 345 (E): HA 3.997 3.997 4.169 -0.172 RESID 345 (E): H 8.146 8.146 8.525 -0.379 RESID 346 (V): HA 3.754 3.754 4.192 -0.438 RESID 346 (V): H 8.041 8.041 8.282 -0.241 RESID 347 (D): HA 4.272 4.272 4.703 -0.431 RESID 347 (D): H 8.226 8.226 8.284 -0.058 RESID 348 (A): HA 3.930 3.930 4.486 -0.556 RESID 348 (A): H 8.154 8.154 7.792 0.362 RESID 349 (A): HA 3.980 3.980 4.211 -0.231 RESID 349 (A): H 8.088 8.088 7.459 0.629 RESID 350 (L): HA 4.050 4.050 4.246 -0.196 RESID 350 (L): H 7.854 7.854 7.665 0.189 RESID 351 (S): HA 4.130 4.130 4.682 -0.552 RESID 351 (S): H 7.983 7.983 7.406 0.577 RESID 352 (D): HA 4.318 4.318 4.762 -0.444 RESID 352 (D): H 8.123 8.123 8.032 0.091 RESID 353 (L): HA 4.012 4.012 4.642 -0.630 RESID 353 (L): H 7.822 7.822 7.345 0.477 RESID 354 (E): HA 3.993 3.993 3.976 0.017 RESID 354 (E): H 8.118 8.118 8.244 -0.126 RESID 355 (I): HA 3.931 3.931 3.979 -0.048 RESID 355 (I): H 7.989 7.989 7.692 0.297 RESID 356 (T): HA 4.070 4.070 4.345 -0.275 RESID 356 (T): H 8.187 8.187 7.665 0.522 RESID 357 (L): HA 4.115 4.115 4.629 -0.514 RESID 357 (L): H 8.274 8.274 8.192 0.082 N HA C CA CB H RESID 341 (K): ----- 0.040 ----- ----- ----- -0.102 RESID 342 (E): ----- 0.184 ----- ----- ----- -0.298 RESID 343 (V): ----- -0.354 ----- ----- ----- -0.019 RESID 344 (D): ----- -0.351 ----- ----- ----- 0.347 RESID 345 (E): ----- -0.172 ----- ----- ----- -0.379 RESID 346 (V): ----- -0.438 ----- ----- ----- -0.241 RESID 347 (D): ----- -0.431 ----- ----- ----- -0.058 RESID 348 (A): ----- -0.556 ----- ----- ----- 0.362 RESID 349 (A): ----- -0.231 ----- ----- ----- 0.629 RESID 350 (L): ----- -0.196 ----- ----- ----- 0.189 RESID 351 (S): ----- -0.552 ----- ----- ----- 0.577 RESID 352 (D): ----- -0.444 ----- ----- ----- 0.091 RESID 353 (L): ----- -0.630 ----- ----- ----- 0.477 RESID 354 (E): ----- 0.017 ----- ----- ----- -0.126 RESID 355 (I): ----- -0.048 ----- ----- ----- 0.297 RESID 356 (T): ----- -0.275 ----- ----- ----- 0.522 RESID 357 (L): ----- -0.514 ----- ----- ----- 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: 0.369 ppm Count: 18 Average Difference: 0.294 +/- 0.229 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: 0.338 ppm Count: 17 Average Difference: -0.138 +/- 0.318 ppm