For BMRB entry 25052: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.379 -0.275 RESID 3 (V): HA 3.989 3.989 4.467 -0.478 RESID 4 (V): HA 4.007 4.007 4.215 -0.208 RESID 5 (S): HA 4.295 4.295 4.569 -0.274 RESID 7 (Q): HA 4.196 4.196 4.616 -0.420 RESID 8 (K): HA 4.126 4.126 4.500 -0.374 RESID 18 (R): HA 4.023 4.023 4.500 -0.477 RESID 19 (S): HA 4.244 4.244 4.243 0.001 RESID 21 (L): HA 4.251 4.251 4.388 -0.137 RESID 22 (D): HA 4.591 4.591 4.513 0.078 RESID 23 (R): HA 4.207 4.207 3.986 0.221 RESID 24 (D): HA 4.643 4.643 5.010 -0.367 RESID 26 (C): HA 4.375 4.375 4.719 -0.344 RESID 27 (A): HA 3.744 3.744 4.208 -0.464 RESID 28 (Y): HA 4.255 4.255 4.646 -0.391 RESID 29 (C): HA 4.143 4.143 4.872 -0.729 RESID 30 (K): HA 4.154 4.154 4.193 -0.039 RESID 31 (E): HA 4.268 4.268 4.402 -0.134 RESID 34 (H): HA 4.126 4.126 5.013 -0.887 RESID 35 (W): HA 5.349 5.349 5.172 0.177 RESID 37 (K): HA 3.974 3.974 4.239 -0.265 RESID 38 (D): HA 4.929 4.929 4.771 0.158 RESID 42 (K): HA 3.711 3.711 4.006 -0.295 RESID 46 (P): HA 4.455 4.455 4.729 -0.274 RESID 54 (S): HA 4.339 4.339 4.955 -0.616 RESID 55 (L): HA 4.242 4.242 4.633 -0.391 N HA C CA CB H RESID 3 (V): ----- -0.478 ----- ----- ----- ----- RESID 4 (V): ----- -0.208 ----- ----- ----- ----- RESID 5 (S): ----- -0.274 ----- ----- ----- ----- RESID 7 (Q): ----- -0.420 ----- ----- ----- ----- RESID 8 (K): ----- -0.374 ----- ----- ----- ----- RESID 18 (R): ----- -0.477 ----- ----- ----- ----- RESID 19 (S): ----- 0.001 ----- ----- ----- ----- RESID 21 (L): ----- -0.137 ----- ----- ----- ----- RESID 22 (D): ----- 0.078 ----- ----- ----- ----- RESID 23 (R): ----- 0.221 ----- ----- ----- ----- RESID 24 (D): ----- -0.367 ----- ----- ----- ----- RESID 26 (C): ----- -0.344 ----- ----- ----- ----- RESID 27 (A): ----- -0.464 ----- ----- ----- ----- RESID 28 (Y): ----- -0.391 ----- ----- ----- ----- RESID 29 (C): ----- -0.729 ----- ----- ----- ----- RESID 30 (K): ----- -0.039 ----- ----- ----- ----- RESID 31 (E): ----- -0.134 ----- ----- ----- ----- RESID 34 (H): ----- -0.887 ----- ----- ----- ----- RESID 35 (W): ----- 0.177 ----- ----- ----- ----- RESID 37 (K): ----- -0.265 ----- ----- ----- ----- RESID 38 (D): ----- 0.158 ----- ----- ----- ----- RESID 42 (K): ----- -0.295 ----- ----- ----- ----- RESID 46 (P): ----- -0.274 ----- ----- ----- ----- RESID 54 (S): ----- -0.616 ----- ----- ----- ----- RESID 55 (L): ----- -0.391 ----- ----- ----- ----- 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: 28 Average Difference: 0.274 +/- 0.267 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.376 -0.272 RESID 3 (V): HA 3.989 3.989 3.896 0.093 RESID 4 (V): HA 4.007 4.007 4.386 -0.379 RESID 5 (S): HA 4.295 4.295 5.367 -1.072 RESID 7 (Q): HA 4.196 4.196 4.752 -0.556 RESID 8 (K): HA 4.126 4.126 4.476 -0.350 RESID 18 (R): HA 4.023 4.023 4.270 -0.247 RESID 19 (S): HA 4.244 4.244 4.185 0.059 RESID 21 (L): HA 4.251 4.251 4.328 -0.077 RESID 22 (D): HA 4.591 4.591 4.534 0.057 RESID 23 (R): HA 4.207 4.207 4.038 0.169 RESID 24 (D): HA 4.643 4.643 5.095 -0.452 RESID 26 (C): HA 4.375 4.375 4.744 -0.369 RESID 27 (A): HA 3.744 3.744 4.227 -0.483 RESID 28 (Y): HA 4.255 4.255 4.697 -0.442 RESID 29 (C): HA 4.143 4.143 4.906 -0.763 RESID 30 (K): HA 4.154 4.154 4.077 0.077 RESID 31 (E): HA 4.268 4.268 4.298 -0.030 RESID 34 (H): HA 4.126 4.126 4.921 -0.795 RESID 35 (W): HA 5.349 5.349 5.130 0.219 RESID 37 (K): HA 3.974 3.974 4.165 -0.191 RESID 38 (D): HA 4.929 4.929 4.832 0.097 RESID 42 (K): HA 3.711 3.711 4.325 -0.614 RESID 46 (P): HA 4.455 4.455 4.428 0.027 RESID 54 (S): HA 4.339 4.339 4.616 -0.277 RESID 55 (L): HA 4.242 4.242 4.306 -0.064 N HA C CA CB H RESID 3 (V): ----- 0.093 ----- ----- ----- ----- RESID 4 (V): ----- -0.379 ----- ----- ----- ----- RESID 5 (S): ----- -1.072 ----- ----- ----- ----- RESID 7 (Q): ----- -0.556 ----- ----- ----- ----- RESID 8 (K): ----- -0.350 ----- ----- ----- ----- RESID 18 (R): ----- -0.247 ----- ----- ----- ----- RESID 19 (S): ----- 0.059 ----- ----- ----- ----- RESID 21 (L): ----- -0.077 ----- ----- ----- ----- RESID 22 (D): ----- 0.057 ----- ----- ----- ----- RESID 23 (R): ----- 0.169 ----- ----- ----- ----- RESID 24 (D): ----- -0.452 ----- ----- ----- ----- RESID 26 (C): ----- -0.369 ----- ----- ----- ----- RESID 27 (A): ----- -0.483 ----- ----- ----- ----- RESID 28 (Y): ----- -0.442 ----- ----- ----- ----- RESID 29 (C): ----- -0.763 ----- ----- ----- ----- RESID 30 (K): ----- 0.077 ----- ----- ----- ----- RESID 31 (E): ----- -0.030 ----- ----- ----- ----- RESID 34 (H): ----- -0.795 ----- ----- ----- ----- RESID 35 (W): ----- 0.219 ----- ----- ----- ----- RESID 37 (K): ----- -0.191 ----- ----- ----- ----- RESID 38 (D): ----- 0.097 ----- ----- ----- ----- RESID 42 (K): ----- -0.614 ----- ----- ----- ----- RESID 46 (P): ----- 0.027 ----- ----- ----- ----- RESID 54 (S): ----- -0.277 ----- ----- ----- ----- RESID 55 (L): ----- -0.064 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 28 Average Difference: 0.272 +/- 0.333 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.891 -0.786 RESID 3 (V): HA 3.989 3.989 4.483 -0.494 RESID 4 (V): HA 4.007 4.007 4.832 -0.825 RESID 5 (S): HA 4.295 4.295 5.356 -1.061 RESID 7 (Q): HA 4.196 4.196 4.910 -0.714 RESID 8 (K): HA 4.126 4.126 4.787 -0.661 RESID 18 (R): HA 4.023 4.023 4.289 -0.266 RESID 19 (S): HA 4.244 4.244 4.196 0.048 RESID 21 (L): HA 4.251 4.251 4.200 0.051 RESID 22 (D): HA 4.591 4.591 4.531 0.060 RESID 23 (R): HA 4.207 4.207 4.086 0.121 RESID 24 (D): HA 4.643 4.643 5.157 -0.514 RESID 26 (C): HA 4.375 4.375 4.264 0.111 RESID 27 (A): HA 3.744 3.744 4.132 -0.388 RESID 28 (Y): HA 4.255 4.255 4.683 -0.428 RESID 29 (C): HA 4.143 4.143 4.824 -0.681 RESID 30 (K): HA 4.154 4.154 4.081 0.073 RESID 31 (E): HA 4.268 4.268 4.412 -0.144 RESID 34 (H): HA 4.126 4.126 5.029 -0.903 RESID 35 (W): HA 5.349 5.349 4.878 0.471 RESID 37 (K): HA 3.974 3.974 4.173 -0.199 RESID 38 (D): HA 4.929 4.929 4.806 0.123 RESID 42 (K): HA 3.711 3.711 4.027 -0.316 RESID 46 (P): HA 4.455 4.455 4.346 0.109 RESID 54 (S): HA 4.339 4.339 4.514 -0.175 RESID 55 (L): HA 4.242 4.242 4.571 -0.329 N HA C CA CB H RESID 3 (V): ----- -0.494 ----- ----- ----- ----- RESID 4 (V): ----- -0.825 ----- ----- ----- ----- RESID 5 (S): ----- -1.061 ----- ----- ----- ----- RESID 7 (Q): ----- -0.714 ----- ----- ----- ----- RESID 8 (K): ----- -0.661 ----- ----- ----- ----- RESID 18 (R): ----- -0.266 ----- ----- ----- ----- RESID 19 (S): ----- 0.048 ----- ----- ----- ----- RESID 21 (L): ----- 0.051 ----- ----- ----- ----- RESID 22 (D): ----- 0.060 ----- ----- ----- ----- RESID 23 (R): ----- 0.121 ----- ----- ----- ----- RESID 24 (D): ----- -0.514 ----- ----- ----- ----- RESID 26 (C): ----- 0.111 ----- ----- ----- ----- RESID 27 (A): ----- -0.388 ----- ----- ----- ----- RESID 28 (Y): ----- -0.428 ----- ----- ----- ----- RESID 29 (C): ----- -0.681 ----- ----- ----- ----- RESID 30 (K): ----- 0.073 ----- ----- ----- ----- RESID 31 (E): ----- -0.144 ----- ----- ----- ----- RESID 34 (H): ----- -0.903 ----- ----- ----- ----- RESID 35 (W): ----- 0.471 ----- ----- ----- ----- RESID 37 (K): ----- -0.199 ----- ----- ----- ----- RESID 38 (D): ----- 0.123 ----- ----- ----- ----- RESID 42 (K): ----- -0.316 ----- ----- ----- ----- RESID 46 (P): ----- 0.109 ----- ----- ----- ----- RESID 54 (S): ----- -0.175 ----- ----- ----- ----- RESID 55 (L): ----- -0.329 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 28 Average Difference: 0.305 +/- 0.384 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.664 -0.560 RESID 3 (V): HA 3.989 3.989 4.469 -0.480 RESID 4 (V): HA 4.007 4.007 4.692 -0.685 RESID 5 (S): HA 4.295 4.295 5.212 -0.917 RESID 7 (Q): HA 4.196 4.196 4.800 -0.604 RESID 8 (K): HA 4.126 4.126 4.798 -0.672 RESID 18 (R): HA 4.023 4.023 4.448 -0.425 RESID 19 (S): HA 4.244 4.244 4.087 0.157 RESID 21 (L): HA 4.251 4.251 3.991 0.260 RESID 22 (D): HA 4.591 4.591 4.559 0.032 RESID 23 (R): HA 4.207 4.207 4.146 0.061 RESID 24 (D): HA 4.643 4.643 5.122 -0.479 RESID 26 (C): HA 4.375 4.375 4.615 -0.240 RESID 27 (A): HA 3.744 3.744 4.191 -0.447 RESID 28 (Y): HA 4.255 4.255 4.681 -0.426 RESID 29 (C): HA 4.143 4.143 4.764 -0.621 RESID 30 (K): HA 4.154 4.154 4.121 0.033 RESID 31 (E): HA 4.268 4.268 4.450 -0.182 RESID 34 (H): HA 4.126 4.126 5.053 -0.927 RESID 35 (W): HA 5.349 5.349 5.222 0.127 RESID 37 (K): HA 3.974 3.974 4.155 -0.181 RESID 38 (D): HA 4.929 4.929 4.857 0.072 RESID 42 (K): HA 3.711 3.711 4.118 -0.407 RESID 46 (P): HA 4.455 4.455 4.519 -0.064 RESID 54 (S): HA 4.339 4.339 4.707 -0.368 RESID 55 (L): HA 4.242 4.242 4.418 -0.176 N HA C CA CB H RESID 3 (V): ----- -0.480 ----- ----- ----- ----- RESID 4 (V): ----- -0.685 ----- ----- ----- ----- RESID 5 (S): ----- -0.917 ----- ----- ----- ----- RESID 7 (Q): ----- -0.604 ----- ----- ----- ----- RESID 8 (K): ----- -0.672 ----- ----- ----- ----- RESID 18 (R): ----- -0.425 ----- ----- ----- ----- RESID 19 (S): ----- 0.157 ----- ----- ----- ----- RESID 21 (L): ----- 0.260 ----- ----- ----- ----- RESID 22 (D): ----- 0.032 ----- ----- ----- ----- RESID 23 (R): ----- 0.061 ----- ----- ----- ----- RESID 24 (D): ----- -0.479 ----- ----- ----- ----- RESID 26 (C): ----- -0.240 ----- ----- ----- ----- RESID 27 (A): ----- -0.447 ----- ----- ----- ----- RESID 28 (Y): ----- -0.426 ----- ----- ----- ----- RESID 29 (C): ----- -0.621 ----- ----- ----- ----- RESID 30 (K): ----- 0.033 ----- ----- ----- ----- RESID 31 (E): ----- -0.182 ----- ----- ----- ----- RESID 34 (H): ----- -0.927 ----- ----- ----- ----- RESID 35 (W): ----- 0.127 ----- ----- ----- ----- RESID 37 (K): ----- -0.181 ----- ----- ----- ----- RESID 38 (D): ----- 0.072 ----- ----- ----- ----- RESID 42 (K): ----- -0.407 ----- ----- ----- ----- RESID 46 (P): ----- -0.064 ----- ----- ----- ----- RESID 54 (S): ----- -0.368 ----- ----- ----- ----- RESID 55 (L): ----- -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: 0.456 ppm Count: 28 Average Difference: 0.326 +/- 0.325 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.821 -0.717 RESID 3 (V): HA 3.989 3.989 4.403 -0.414 RESID 4 (V): HA 4.007 4.007 4.523 -0.516 RESID 5 (S): HA 4.295 4.295 4.764 -0.469 RESID 7 (Q): HA 4.196 4.196 4.747 -0.551 RESID 8 (K): HA 4.126 4.126 4.603 -0.477 RESID 18 (R): HA 4.023 4.023 4.405 -0.382 RESID 19 (S): HA 4.244 4.244 4.050 0.194 RESID 21 (L): HA 4.251 4.251 3.947 0.304 RESID 22 (D): HA 4.591 4.591 4.639 -0.048 RESID 23 (R): HA 4.207 4.207 4.085 0.122 RESID 24 (D): HA 4.643 4.643 5.268 -0.625 RESID 26 (C): HA 4.375 4.375 4.711 -0.336 RESID 27 (A): HA 3.744 3.744 4.216 -0.472 RESID 28 (Y): HA 4.255 4.255 4.699 -0.444 RESID 29 (C): HA 4.143 4.143 4.884 -0.741 RESID 30 (K): HA 4.154 4.154 4.086 0.068 RESID 31 (E): HA 4.268 4.268 4.380 -0.112 RESID 34 (H): HA 4.126 4.126 4.916 -0.790 RESID 35 (W): HA 5.349 5.349 5.192 0.157 RESID 37 (K): HA 3.974 3.974 4.152 -0.178 RESID 38 (D): HA 4.929 4.929 4.837 0.092 RESID 42 (K): HA 3.711 3.711 4.037 -0.326 RESID 46 (P): HA 4.455 4.455 4.502 -0.047 RESID 54 (S): HA 4.339 4.339 4.639 -0.300 RESID 55 (L): HA 4.242 4.242 4.123 0.119 N HA C CA CB H RESID 3 (V): ----- -0.414 ----- ----- ----- ----- RESID 4 (V): ----- -0.516 ----- ----- ----- ----- RESID 5 (S): ----- -0.469 ----- ----- ----- ----- RESID 7 (Q): ----- -0.551 ----- ----- ----- ----- RESID 8 (K): ----- -0.477 ----- ----- ----- ----- RESID 18 (R): ----- -0.382 ----- ----- ----- ----- RESID 19 (S): ----- 0.194 ----- ----- ----- ----- RESID 21 (L): ----- 0.304 ----- ----- ----- ----- RESID 22 (D): ----- -0.048 ----- ----- ----- ----- RESID 23 (R): ----- 0.122 ----- ----- ----- ----- RESID 24 (D): ----- -0.625 ----- ----- ----- ----- RESID 26 (C): ----- -0.336 ----- ----- ----- ----- RESID 27 (A): ----- -0.472 ----- ----- ----- ----- RESID 28 (Y): ----- -0.444 ----- ----- ----- ----- RESID 29 (C): ----- -0.741 ----- ----- ----- ----- RESID 30 (K): ----- 0.068 ----- ----- ----- ----- RESID 31 (E): ----- -0.112 ----- ----- ----- ----- RESID 34 (H): ----- -0.790 ----- ----- ----- ----- RESID 35 (W): ----- 0.157 ----- ----- ----- ----- RESID 37 (K): ----- -0.178 ----- ----- ----- ----- RESID 38 (D): ----- 0.092 ----- ----- ----- ----- RESID 42 (K): ----- -0.326 ----- ----- ----- ----- RESID 46 (P): ----- -0.047 ----- ----- ----- ----- RESID 54 (S): ----- -0.300 ----- ----- ----- ----- RESID 55 (L): ----- 0.119 ----- ----- ----- ----- 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: 28 Average Difference: 0.265 +/- 0.308 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.866 -0.762 RESID 3 (V): HA 3.989 3.989 4.615 -0.626 RESID 4 (V): HA 4.007 4.007 4.753 -0.746 RESID 5 (S): HA 4.295 4.295 5.040 -0.745 RESID 7 (Q): HA 4.196 4.196 5.060 -0.864 RESID 8 (K): HA 4.126 4.126 4.560 -0.434 RESID 18 (R): HA 4.023 4.023 4.344 -0.321 RESID 19 (S): HA 4.244 4.244 4.181 0.063 RESID 21 (L): HA 4.251 4.251 4.215 0.036 RESID 22 (D): HA 4.591 4.591 4.495 0.096 RESID 23 (R): HA 4.207 4.207 4.003 0.204 RESID 24 (D): HA 4.643 4.643 5.005 -0.362 RESID 26 (C): HA 4.375 4.375 4.190 0.185 RESID 27 (A): HA 3.744 3.744 4.212 -0.468 RESID 28 (Y): HA 4.255 4.255 4.689 -0.434 RESID 29 (C): HA 4.143 4.143 4.843 -0.700 RESID 30 (K): HA 4.154 4.154 4.100 0.054 RESID 31 (E): HA 4.268 4.268 4.455 -0.187 RESID 34 (H): HA 4.126 4.126 5.068 -0.942 RESID 35 (W): HA 5.349 5.349 4.831 0.518 RESID 37 (K): HA 3.974 3.974 4.232 -0.258 RESID 38 (D): HA 4.929 4.929 4.815 0.114 RESID 42 (K): HA 3.711 3.711 4.024 -0.313 RESID 46 (P): HA 4.455 4.455 4.831 -0.376 RESID 54 (S): HA 4.339 4.339 4.974 -0.635 RESID 55 (L): HA 4.242 4.242 4.879 -0.637 N HA C CA CB H RESID 3 (V): ----- -0.626 ----- ----- ----- ----- RESID 4 (V): ----- -0.746 ----- ----- ----- ----- RESID 5 (S): ----- -0.745 ----- ----- ----- ----- RESID 7 (Q): ----- -0.864 ----- ----- ----- ----- RESID 8 (K): ----- -0.434 ----- ----- ----- ----- RESID 18 (R): ----- -0.321 ----- ----- ----- ----- RESID 19 (S): ----- 0.063 ----- ----- ----- ----- RESID 21 (L): ----- 0.036 ----- ----- ----- ----- RESID 22 (D): ----- 0.096 ----- ----- ----- ----- RESID 23 (R): ----- 0.204 ----- ----- ----- ----- RESID 24 (D): ----- -0.362 ----- ----- ----- ----- RESID 26 (C): ----- 0.185 ----- ----- ----- ----- RESID 27 (A): ----- -0.468 ----- ----- ----- ----- RESID 28 (Y): ----- -0.434 ----- ----- ----- ----- RESID 29 (C): ----- -0.700 ----- ----- ----- ----- RESID 30 (K): ----- 0.054 ----- ----- ----- ----- RESID 31 (E): ----- -0.187 ----- ----- ----- ----- RESID 34 (H): ----- -0.942 ----- ----- ----- ----- RESID 35 (W): ----- 0.518 ----- ----- ----- ----- RESID 37 (K): ----- -0.258 ----- ----- ----- ----- RESID 38 (D): ----- 0.114 ----- ----- ----- ----- RESID 42 (K): ----- -0.313 ----- ----- ----- ----- RESID 46 (P): ----- -0.376 ----- ----- ----- ----- RESID 54 (S): ----- -0.635 ----- ----- ----- ----- RESID 55 (L): ----- -0.637 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.517 ppm Count: 28 Average Difference: 0.350 +/- 0.387 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.649 -0.545 RESID 3 (V): HA 3.989 3.989 4.419 -0.430 RESID 4 (V): HA 4.007 4.007 4.438 -0.431 RESID 5 (S): HA 4.295 4.295 4.255 0.040 RESID 7 (Q): HA 4.196 4.196 4.266 -0.070 RESID 8 (K): HA 4.126 4.126 4.272 -0.146 RESID 18 (R): HA 4.023 4.023 4.518 -0.495 RESID 19 (S): HA 4.244 4.244 3.941 0.303 RESID 21 (L): HA 4.251 4.251 3.935 0.316 RESID 22 (D): HA 4.591 4.591 4.649 -0.058 RESID 23 (R): HA 4.207 4.207 4.140 0.067 RESID 24 (D): HA 4.643 4.643 5.228 -0.585 RESID 26 (C): HA 4.375 4.375 4.625 -0.250 RESID 27 (A): HA 3.744 3.744 4.181 -0.437 RESID 28 (Y): HA 4.255 4.255 4.695 -0.440 RESID 29 (C): HA 4.143 4.143 4.769 -0.626 RESID 30 (K): HA 4.154 4.154 4.097 0.057 RESID 31 (E): HA 4.268 4.268 4.376 -0.108 RESID 34 (H): HA 4.126 4.126 4.978 -0.852 RESID 35 (W): HA 5.349 5.349 5.120 0.229 RESID 37 (K): HA 3.974 3.974 4.150 -0.176 RESID 38 (D): HA 4.929 4.929 4.812 0.117 RESID 42 (K): HA 3.711 3.711 4.024 -0.313 RESID 46 (P): HA 4.455 4.455 4.573 -0.118 RESID 54 (S): HA 4.339 4.339 4.518 -0.179 RESID 55 (L): HA 4.242 4.242 4.022 0.220 N HA C CA CB H RESID 3 (V): ----- -0.430 ----- ----- ----- ----- RESID 4 (V): ----- -0.431 ----- ----- ----- ----- RESID 5 (S): ----- 0.040 ----- ----- ----- ----- RESID 7 (Q): ----- -0.070 ----- ----- ----- ----- RESID 8 (K): ----- -0.146 ----- ----- ----- ----- RESID 18 (R): ----- -0.495 ----- ----- ----- ----- RESID 19 (S): ----- 0.303 ----- ----- ----- ----- RESID 21 (L): ----- 0.316 ----- ----- ----- ----- RESID 22 (D): ----- -0.058 ----- ----- ----- ----- RESID 23 (R): ----- 0.067 ----- ----- ----- ----- RESID 24 (D): ----- -0.585 ----- ----- ----- ----- RESID 26 (C): ----- -0.250 ----- ----- ----- ----- RESID 27 (A): ----- -0.437 ----- ----- ----- ----- RESID 28 (Y): ----- -0.440 ----- ----- ----- ----- RESID 29 (C): ----- -0.626 ----- ----- ----- ----- RESID 30 (K): ----- 0.057 ----- ----- ----- ----- RESID 31 (E): ----- -0.108 ----- ----- ----- ----- RESID 34 (H): ----- -0.852 ----- ----- ----- ----- RESID 35 (W): ----- 0.229 ----- ----- ----- ----- RESID 37 (K): ----- -0.176 ----- ----- ----- ----- RESID 38 (D): ----- 0.117 ----- ----- ----- ----- RESID 42 (K): ----- -0.313 ----- ----- ----- ----- RESID 46 (P): ----- -0.118 ----- ----- ----- ----- RESID 54 (S): ----- -0.179 ----- ----- ----- ----- RESID 55 (L): ----- 0.220 ----- ----- ----- ----- 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: 28 Average Difference: 0.178 +/- 0.303 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.710 -0.606 RESID 3 (V): HA 3.989 3.989 4.491 -0.502 RESID 4 (V): HA 4.007 4.007 4.393 -0.386 RESID 5 (S): HA 4.295 4.295 5.240 -0.945 RESID 7 (Q): HA 4.196 4.196 4.841 -0.645 RESID 8 (K): HA 4.126 4.126 4.354 -0.228 RESID 18 (R): HA 4.023 4.023 4.004 0.019 RESID 19 (S): HA 4.244 4.244 4.050 0.194 RESID 21 (L): HA 4.251 4.251 3.950 0.301 RESID 22 (D): HA 4.591 4.591 4.556 0.035 RESID 23 (R): HA 4.207 4.207 4.144 0.063 RESID 24 (D): HA 4.643 4.643 5.161 -0.518 RESID 26 (C): HA 4.375 4.375 4.218 0.157 RESID 27 (A): HA 3.744 3.744 4.164 -0.420 RESID 28 (Y): HA 4.255 4.255 4.675 -0.420 RESID 29 (C): HA 4.143 4.143 4.836 -0.693 RESID 30 (K): HA 4.154 4.154 4.080 0.074 RESID 31 (E): HA 4.268 4.268 4.393 -0.125 RESID 34 (H): HA 4.126 4.126 4.920 -0.794 RESID 35 (W): HA 5.349 5.349 4.863 0.486 RESID 37 (K): HA 3.974 3.974 4.202 -0.228 RESID 38 (D): HA 4.929 4.929 4.832 0.097 RESID 42 (K): HA 3.711 3.711 3.985 -0.274 RESID 46 (P): HA 4.455 4.455 4.525 -0.070 RESID 54 (S): HA 4.339 4.339 4.640 -0.301 RESID 55 (L): HA 4.242 4.242 4.742 -0.500 N HA C CA CB H RESID 3 (V): ----- -0.502 ----- ----- ----- ----- RESID 4 (V): ----- -0.386 ----- ----- ----- ----- RESID 5 (S): ----- -0.945 ----- ----- ----- ----- RESID 7 (Q): ----- -0.645 ----- ----- ----- ----- RESID 8 (K): ----- -0.228 ----- ----- ----- ----- RESID 18 (R): ----- 0.019 ----- ----- ----- ----- RESID 19 (S): ----- 0.194 ----- ----- ----- ----- RESID 21 (L): ----- 0.301 ----- ----- ----- ----- RESID 22 (D): ----- 0.035 ----- ----- ----- ----- RESID 23 (R): ----- 0.063 ----- ----- ----- ----- RESID 24 (D): ----- -0.518 ----- ----- ----- ----- RESID 26 (C): ----- 0.157 ----- ----- ----- ----- RESID 27 (A): ----- -0.420 ----- ----- ----- ----- RESID 28 (Y): ----- -0.420 ----- ----- ----- ----- RESID 29 (C): ----- -0.693 ----- ----- ----- ----- RESID 30 (K): ----- 0.074 ----- ----- ----- ----- RESID 31 (E): ----- -0.125 ----- ----- ----- ----- RESID 34 (H): ----- -0.794 ----- ----- ----- ----- RESID 35 (W): ----- 0.486 ----- ----- ----- ----- RESID 37 (K): ----- -0.228 ----- ----- ----- ----- RESID 38 (D): ----- 0.097 ----- ----- ----- ----- RESID 42 (K): ----- -0.274 ----- ----- ----- ----- RESID 46 (P): ----- -0.070 ----- ----- ----- ----- RESID 54 (S): ----- -0.301 ----- ----- ----- ----- RESID 55 (L): ----- -0.500 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 28 Average Difference: 0.257 +/- 0.359 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.745 -0.641 RESID 3 (V): HA 3.989 3.989 4.298 -0.309 RESID 4 (V): HA 4.007 4.007 4.800 -0.793 RESID 5 (S): HA 4.295 4.295 5.303 -1.008 RESID 7 (Q): HA 4.196 4.196 4.837 -0.641 RESID 8 (K): HA 4.126 4.126 4.571 -0.445 RESID 18 (R): HA 4.023 4.023 4.381 -0.358 RESID 19 (S): HA 4.244 4.244 4.062 0.182 RESID 21 (L): HA 4.251 4.251 4.011 0.240 RESID 22 (D): HA 4.591 4.591 4.579 0.012 RESID 23 (R): HA 4.207 4.207 4.052 0.155 RESID 24 (D): HA 4.643 4.643 5.090 -0.447 RESID 26 (C): HA 4.375 4.375 4.722 -0.347 RESID 27 (A): HA 3.744 3.744 4.274 -0.530 RESID 28 (Y): HA 4.255 4.255 4.695 -0.440 RESID 29 (C): HA 4.143 4.143 4.827 -0.684 RESID 30 (K): HA 4.154 4.154 4.202 -0.048 RESID 31 (E): HA 4.268 4.268 4.498 -0.230 RESID 34 (H): HA 4.126 4.126 4.841 -0.715 RESID 35 (W): HA 5.349 5.349 5.181 0.168 RESID 37 (K): HA 3.974 3.974 4.199 -0.225 RESID 38 (D): HA 4.929 4.929 4.727 0.202 RESID 42 (K): HA 3.711 3.711 4.407 -0.696 RESID 46 (P): HA 4.455 4.455 4.500 -0.045 RESID 54 (S): HA 4.339 4.339 4.761 -0.422 RESID 55 (L): HA 4.242 4.242 4.721 -0.479 N HA C CA CB H RESID 3 (V): ----- -0.309 ----- ----- ----- ----- RESID 4 (V): ----- -0.793 ----- ----- ----- ----- RESID 5 (S): ----- -1.008 ----- ----- ----- ----- RESID 7 (Q): ----- -0.641 ----- ----- ----- ----- RESID 8 (K): ----- -0.445 ----- ----- ----- ----- RESID 18 (R): ----- -0.358 ----- ----- ----- ----- RESID 19 (S): ----- 0.182 ----- ----- ----- ----- RESID 21 (L): ----- 0.240 ----- ----- ----- ----- RESID 22 (D): ----- 0.012 ----- ----- ----- ----- RESID 23 (R): ----- 0.155 ----- ----- ----- ----- RESID 24 (D): ----- -0.447 ----- ----- ----- ----- RESID 26 (C): ----- -0.347 ----- ----- ----- ----- RESID 27 (A): ----- -0.530 ----- ----- ----- ----- RESID 28 (Y): ----- -0.440 ----- ----- ----- ----- RESID 29 (C): ----- -0.684 ----- ----- ----- ----- RESID 30 (K): ----- -0.048 ----- ----- ----- ----- RESID 31 (E): ----- -0.230 ----- ----- ----- ----- RESID 34 (H): ----- -0.715 ----- ----- ----- ----- RESID 35 (W): ----- 0.168 ----- ----- ----- ----- RESID 37 (K): ----- -0.225 ----- ----- ----- ----- RESID 38 (D): ----- 0.202 ----- ----- ----- ----- RESID 42 (K): ----- -0.696 ----- ----- ----- ----- RESID 46 (P): ----- -0.045 ----- ----- ----- ----- RESID 54 (S): ----- -0.422 ----- ----- ----- ----- RESID 55 (L): ----- -0.479 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 28 Average Difference: 0.339 +/- 0.346 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.104 4.104 4.298 -0.194 RESID 3 (V): HA 3.989 3.989 4.203 -0.214 RESID 4 (V): HA 4.007 4.007 4.560 -0.553 RESID 5 (S): HA 4.295 4.295 4.934 -0.639 RESID 7 (Q): HA 4.196 4.196 4.620 -0.424 RESID 8 (K): HA 4.126 4.126 4.462 -0.336 RESID 18 (R): HA 4.023 4.023 4.459 -0.436 RESID 19 (S): HA 4.244 4.244 3.945 0.299 RESID 21 (L): HA 4.251 4.251 3.965 0.286 RESID 22 (D): HA 4.591 4.591 4.567 0.024 RESID 23 (R): HA 4.207 4.207 4.108 0.099 RESID 24 (D): HA 4.643 4.643 5.189 -0.546 RESID 26 (C): HA 4.375 4.375 4.648 -0.273 RESID 27 (A): HA 3.744 3.744 4.193 -0.449 RESID 28 (Y): HA 4.255 4.255 4.693 -0.438 RESID 29 (C): HA 4.143 4.143 4.793 -0.650 RESID 30 (K): HA 4.154 4.154 4.083 0.071 RESID 31 (E): HA 4.268 4.268 4.391 -0.123 RESID 34 (H): HA 4.126 4.126 4.968 -0.842 RESID 35 (W): HA 5.349 5.349 5.139 0.210 RESID 37 (K): HA 3.974 3.974 4.197 -0.223 RESID 38 (D): HA 4.929 4.929 4.828 0.101 RESID 42 (K): HA 3.711 3.711 4.017 -0.306 RESID 46 (P): HA 4.455 4.455 4.467 -0.012 RESID 54 (S): HA 4.339 4.339 4.605 -0.266 RESID 55 (L): HA 4.242 4.242 4.251 -0.009 N HA C CA CB H RESID 3 (V): ----- -0.214 ----- ----- ----- ----- RESID 4 (V): ----- -0.553 ----- ----- ----- ----- RESID 5 (S): ----- -0.639 ----- ----- ----- ----- RESID 7 (Q): ----- -0.424 ----- ----- ----- ----- RESID 8 (K): ----- -0.336 ----- ----- ----- ----- RESID 18 (R): ----- -0.436 ----- ----- ----- ----- RESID 19 (S): ----- 0.299 ----- ----- ----- ----- RESID 21 (L): ----- 0.286 ----- ----- ----- ----- RESID 22 (D): ----- 0.024 ----- ----- ----- ----- RESID 23 (R): ----- 0.099 ----- ----- ----- ----- RESID 24 (D): ----- -0.546 ----- ----- ----- ----- RESID 26 (C): ----- -0.273 ----- ----- ----- ----- RESID 27 (A): ----- -0.449 ----- ----- ----- ----- RESID 28 (Y): ----- -0.438 ----- ----- ----- ----- RESID 29 (C): ----- -0.650 ----- ----- ----- ----- RESID 30 (K): ----- 0.071 ----- ----- ----- ----- RESID 31 (E): ----- -0.123 ----- ----- ----- ----- RESID 34 (H): ----- -0.842 ----- ----- ----- ----- RESID 35 (W): ----- 0.210 ----- ----- ----- ----- RESID 37 (K): ----- -0.223 ----- ----- ----- ----- RESID 38 (D): ----- 0.101 ----- ----- ----- ----- RESID 42 (K): ----- -0.306 ----- ----- ----- ----- RESID 46 (P): ----- -0.012 ----- ----- ----- ----- RESID 54 (S): ----- -0.266 ----- ----- ----- ----- RESID 55 (L): ----- -0.009 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 28 Average Difference: 0.219 +/- 0.296 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm