For BMRB entry 18354: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.476 0.053 RESID 2 (N): H 7.684 7.684 7.709 -0.025 RESID 3 (W): HA 4.212 4.212 4.452 -0.240 RESID 3 (W): H 8.207 8.207 8.260 -0.053 RESID 4 (R): HA 3.621 3.621 3.830 -0.209 RESID 4 (R): H 7.655 7.655 7.062 0.593 RESID 5 (C): HA 4.057 4.057 4.190 -0.133 RESID 5 (C): H 7.635 7.635 7.592 0.043 RESID 6 (C): HA 4.259 4.259 4.364 -0.105 RESID 6 (C): H 7.614 7.614 8.112 -0.498 RESID 7 (L): HA 4.284 4.284 4.515 -0.231 RESID 7 (L): H 7.636 7.636 7.678 -0.042 RESID 8 (I): HA 4.510 4.510 4.453 0.057 RESID 8 (I): H 7.756 7.756 7.495 0.261 RESID 9 (P): HA 3.959 3.959 4.183 -0.224 RESID 10 (A): HA 3.919 3.919 4.253 -0.334 RESID 10 (A): H 8.534 8.534 8.397 0.137 RESID 11 (C): HA 4.470 4.470 4.427 0.043 RESID 11 (C): H 7.321 7.321 7.902 -0.581 RESID 12 (R): HA 3.851 3.851 4.178 -0.327 RESID 12 (R): H 8.933 8.933 8.697 0.236 RESID 13 (R): HA 3.955 3.955 4.138 -0.183 RESID 13 (R): H 7.755 7.755 7.949 -0.194 RESID 14 (N): HA 4.766 4.766 4.589 0.177 RESID 14 (N): H 7.171 7.171 7.601 -0.430 RESID 15 (H): HA 4.865 4.865 5.157 -0.292 RESID 15 (H): H 7.815 7.815 8.106 -0.291 RESID 16 (K): HA 3.777 3.777 4.274 -0.497 RESID 16 (K): H 8.086 8.086 8.317 -0.231 RESID 17 (K): HA 3.920 3.920 4.053 -0.133 RESID 17 (K): H 8.377 8.377 8.207 0.170 RESID 18 (F): HA 4.268 4.268 4.253 0.015 RESID 18 (F): H 7.704 7.704 7.527 0.177 N HA C CA CB H RESID 3 (W): ----- -0.240 ----- ----- ----- -0.053 RESID 4 (R): ----- -0.209 ----- ----- ----- 0.593 RESID 5 (C): ----- -0.133 ----- ----- ----- 0.043 RESID 6 (C): ----- -0.105 ----- ----- ----- -0.498 RESID 7 (L): ----- -0.231 ----- ----- ----- -0.042 RESID 8 (I): ----- 0.057 ----- ----- ----- 0.261 RESID 9 (P): ----- -0.224 ----- ----- ----- ----- RESID 10 (A): ----- -0.334 ----- ----- ----- 0.137 RESID 11 (C): ----- 0.043 ----- ----- ----- -0.581 RESID 12 (R): ----- -0.327 ----- ----- ----- 0.236 RESID 13 (R): ----- -0.183 ----- ----- ----- -0.194 RESID 14 (N): ----- 0.177 ----- ----- ----- -0.430 RESID 15 (H): ----- -0.292 ----- ----- ----- -0.291 RESID 16 (K): ----- -0.497 ----- ----- ----- -0.231 RESID 17 (K): ----- -0.133 ----- ----- ----- 0.170 RESID 18 (F): ----- 0.015 ----- ----- ----- 0.177 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 17 Average Difference: 0.151 +/- 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: 0.307 ppm Count: 16 Average Difference: 0.045 +/- 0.314 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.525 0.004 RESID 2 (N): H 7.684 7.684 7.605 0.079 RESID 3 (W): HA 4.212 4.212 4.524 -0.312 RESID 3 (W): H 8.207 8.207 8.329 -0.122 RESID 4 (R): HA 3.621 3.621 3.717 -0.096 RESID 4 (R): H 7.655 7.655 7.113 0.542 RESID 5 (C): HA 4.057 4.057 4.199 -0.142 RESID 5 (C): H 7.635 7.635 7.609 0.026 RESID 6 (C): HA 4.259 4.259 4.387 -0.128 RESID 6 (C): H 7.614 7.614 8.131 -0.517 RESID 7 (L): HA 4.284 4.284 4.525 -0.241 RESID 7 (L): H 7.636 7.636 7.506 0.130 RESID 8 (I): HA 4.510 4.510 4.479 0.031 RESID 8 (I): H 7.756 7.756 7.464 0.292 RESID 9 (P): HA 3.959 3.959 4.166 -0.207 RESID 10 (A): HA 3.919 3.919 4.259 -0.340 RESID 10 (A): H 8.534 8.534 8.345 0.189 RESID 11 (C): HA 4.470 4.470 4.429 0.041 RESID 11 (C): H 7.321 7.321 7.859 -0.538 RESID 12 (R): HA 3.851 3.851 4.140 -0.289 RESID 12 (R): H 8.933 8.933 8.718 0.215 RESID 13 (R): HA 3.955 3.955 4.121 -0.166 RESID 13 (R): H 7.755 7.755 7.794 -0.039 RESID 14 (N): HA 4.766 4.766 4.566 0.200 RESID 14 (N): H 7.171 7.171 7.510 -0.339 RESID 15 (H): HA 4.865 4.865 4.978 -0.113 RESID 15 (H): H 7.815 7.815 8.069 -0.254 RESID 16 (K): HA 3.777 3.777 4.265 -0.488 RESID 16 (K): H 8.086 8.086 8.245 -0.159 RESID 17 (K): HA 3.920 3.920 4.152 -0.232 RESID 17 (K): H 8.377 8.377 8.047 0.330 RESID 18 (F): HA 4.268 4.268 4.289 -0.021 RESID 18 (F): H 7.704 7.704 7.638 0.066 N HA C CA CB H RESID 3 (W): ----- -0.312 ----- ----- ----- -0.122 RESID 4 (R): ----- -0.096 ----- ----- ----- 0.542 RESID 5 (C): ----- -0.142 ----- ----- ----- 0.026 RESID 6 (C): ----- -0.128 ----- ----- ----- -0.517 RESID 7 (L): ----- -0.241 ----- ----- ----- 0.130 RESID 8 (I): ----- 0.031 ----- ----- ----- 0.292 RESID 9 (P): ----- -0.207 ----- ----- ----- ----- RESID 10 (A): ----- -0.340 ----- ----- ----- 0.189 RESID 11 (C): ----- 0.041 ----- ----- ----- -0.538 RESID 12 (R): ----- -0.289 ----- ----- ----- 0.215 RESID 13 (R): ----- -0.166 ----- ----- ----- -0.039 RESID 14 (N): ----- 0.200 ----- ----- ----- -0.339 RESID 15 (H): ----- -0.113 ----- ----- ----- -0.254 RESID 16 (K): ----- -0.488 ----- ----- ----- -0.159 RESID 17 (K): ----- -0.232 ----- ----- ----- 0.330 RESID 18 (F): ----- -0.021 ----- ----- ----- 0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 17 Average Difference: 0.147 +/- 0.168 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: 0.293 ppm Count: 16 Average Difference: 0.006 +/- 0.303 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.627 -0.098 RESID 2 (N): H 7.684 7.684 8.444 -0.760 RESID 3 (W): HA 4.212 4.212 4.702 -0.490 RESID 3 (W): H 8.207 8.207 8.101 0.106 RESID 4 (R): HA 3.621 3.621 3.798 -0.177 RESID 4 (R): H 7.655 7.655 7.209 0.446 RESID 5 (C): HA 4.057 4.057 4.282 -0.225 RESID 5 (C): H 7.635 7.635 7.822 -0.187 RESID 6 (C): HA 4.259 4.259 4.361 -0.102 RESID 6 (C): H 7.614 7.614 8.171 -0.557 RESID 7 (L): HA 4.284 4.284 4.457 -0.173 RESID 7 (L): H 7.636 7.636 7.830 -0.194 RESID 8 (I): HA 4.510 4.510 4.556 -0.046 RESID 8 (I): H 7.756 7.756 7.573 0.183 RESID 9 (P): HA 3.959 3.959 4.200 -0.241 RESID 10 (A): HA 3.919 3.919 4.297 -0.378 RESID 10 (A): H 8.534 8.534 8.322 0.212 RESID 11 (C): HA 4.470 4.470 4.490 -0.020 RESID 11 (C): H 7.321 7.321 7.912 -0.591 RESID 12 (R): HA 3.851 3.851 4.106 -0.255 RESID 12 (R): H 8.933 8.933 8.661 0.272 RESID 13 (R): HA 3.955 3.955 4.129 -0.174 RESID 13 (R): H 7.755 7.755 7.684 0.071 RESID 14 (N): HA 4.766 4.766 4.571 0.195 RESID 14 (N): H 7.171 7.171 7.626 -0.455 RESID 15 (H): HA 4.865 4.865 5.051 -0.186 RESID 15 (H): H 7.815 7.815 7.970 -0.155 RESID 16 (K): HA 3.777 3.777 4.209 -0.432 RESID 16 (K): H 8.086 8.086 8.261 -0.175 RESID 17 (K): HA 3.920 3.920 4.047 -0.127 RESID 17 (K): H 8.377 8.377 8.040 0.337 RESID 18 (F): HA 4.268 4.268 4.204 0.064 RESID 18 (F): H 7.704 7.704 7.577 0.127 N HA C CA CB H RESID 3 (W): ----- -0.490 ----- ----- ----- 0.106 RESID 4 (R): ----- -0.177 ----- ----- ----- 0.446 RESID 5 (C): ----- -0.225 ----- ----- ----- -0.187 RESID 6 (C): ----- -0.102 ----- ----- ----- -0.557 RESID 7 (L): ----- -0.173 ----- ----- ----- -0.194 RESID 8 (I): ----- -0.046 ----- ----- ----- 0.183 RESID 9 (P): ----- -0.241 ----- ----- ----- ----- RESID 10 (A): ----- -0.378 ----- ----- ----- 0.212 RESID 11 (C): ----- -0.020 ----- ----- ----- -0.591 RESID 12 (R): ----- -0.255 ----- ----- ----- 0.272 RESID 13 (R): ----- -0.174 ----- ----- ----- 0.071 RESID 14 (N): ----- 0.195 ----- ----- ----- -0.455 RESID 15 (H): ----- -0.186 ----- ----- ----- -0.155 RESID 16 (K): ----- -0.432 ----- ----- ----- -0.175 RESID 17 (K): ----- -0.127 ----- ----- ----- 0.337 RESID 18 (F): ----- 0.064 ----- ----- ----- 0.127 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 17 Average Difference: 0.169 +/- 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: 0.360 ppm Count: 16 Average Difference: 0.082 +/- 0.361 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.500 0.029 RESID 2 (N): H 7.684 7.684 7.664 0.020 RESID 3 (W): HA 4.212 4.212 4.534 -0.322 RESID 3 (W): H 8.207 8.207 8.189 0.018 RESID 4 (R): HA 3.621 3.621 3.811 -0.190 RESID 4 (R): H 7.655 7.655 7.098 0.557 RESID 5 (C): HA 4.057 4.057 4.207 -0.149 RESID 5 (C): H 7.635 7.635 7.615 0.020 RESID 6 (C): HA 4.259 4.259 4.353 -0.094 RESID 6 (C): H 7.614 7.614 8.101 -0.487 RESID 7 (L): HA 4.284 4.284 4.480 -0.196 RESID 7 (L): H 7.636 7.636 7.727 -0.091 RESID 8 (I): HA 4.510 4.510 4.564 -0.054 RESID 8 (I): H 7.756 7.756 7.607 0.149 RESID 9 (P): HA 3.959 3.959 4.272 -0.313 RESID 10 (A): HA 3.919 3.919 4.429 -0.510 RESID 10 (A): H 8.534 8.534 8.221 0.313 RESID 11 (C): HA 4.470 4.470 4.488 -0.018 RESID 11 (C): H 7.321 7.321 7.842 -0.521 RESID 12 (R): HA 3.851 3.851 4.203 -0.352 RESID 12 (R): H 8.933 8.933 8.618 0.315 RESID 13 (R): HA 3.955 3.955 4.144 -0.189 RESID 13 (R): H 7.755 7.755 8.387 -0.632 RESID 14 (N): HA 4.766 4.766 4.618 0.148 RESID 14 (N): H 7.171 7.171 7.647 -0.476 RESID 15 (H): HA 4.865 4.865 5.134 -0.269 RESID 15 (H): H 7.815 7.815 7.957 -0.142 RESID 16 (K): HA 3.777 3.777 4.294 -0.517 RESID 16 (K): H 8.086 8.086 7.958 0.128 RESID 17 (K): HA 3.920 3.920 4.103 -0.183 RESID 17 (K): H 8.377 8.377 8.175 0.202 RESID 18 (F): HA 4.268 4.268 4.380 -0.112 RESID 18 (F): H 7.704 7.704 7.634 0.070 N HA C CA CB H RESID 3 (W): ----- -0.322 ----- ----- ----- 0.018 RESID 4 (R): ----- -0.190 ----- ----- ----- 0.557 RESID 5 (C): ----- -0.149 ----- ----- ----- 0.020 RESID 6 (C): ----- -0.094 ----- ----- ----- -0.487 RESID 7 (L): ----- -0.196 ----- ----- ----- -0.091 RESID 8 (I): ----- -0.054 ----- ----- ----- 0.149 RESID 9 (P): ----- -0.313 ----- ----- ----- ----- RESID 10 (A): ----- -0.510 ----- ----- ----- 0.313 RESID 11 (C): ----- -0.018 ----- ----- ----- -0.521 RESID 12 (R): ----- -0.352 ----- ----- ----- 0.315 RESID 13 (R): ----- -0.189 ----- ----- ----- -0.632 RESID 14 (N): ----- 0.148 ----- ----- ----- -0.476 RESID 15 (H): ----- -0.269 ----- ----- ----- -0.142 RESID 16 (K): ----- -0.517 ----- ----- ----- 0.128 RESID 17 (K): ----- -0.183 ----- ----- ----- 0.202 RESID 18 (F): ----- -0.112 ----- ----- ----- 0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 17 Average Difference: 0.194 +/- 0.177 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: 16 Average Difference: 0.035 +/- 0.340 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.818 -0.289 RESID 2 (N): H 7.684 7.684 8.624 -0.940 RESID 3 (W): HA 4.212 4.212 4.705 -0.493 RESID 3 (W): H 8.207 8.207 8.773 -0.566 RESID 4 (R): HA 3.621 3.621 3.729 -0.108 RESID 4 (R): H 7.655 7.655 7.756 -0.101 RESID 5 (C): HA 4.057 4.057 4.285 -0.228 RESID 5 (C): H 7.635 7.635 7.903 -0.268 RESID 6 (C): HA 4.259 4.259 4.371 -0.112 RESID 6 (C): H 7.614 7.614 8.233 -0.619 RESID 7 (L): HA 4.284 4.284 4.587 -0.303 RESID 7 (L): H 7.636 7.636 7.743 -0.107 RESID 8 (I): HA 4.510 4.510 4.517 -0.007 RESID 8 (I): H 7.756 7.756 7.553 0.203 RESID 9 (P): HA 3.959 3.959 4.263 -0.304 RESID 10 (A): HA 3.919 3.919 4.313 -0.394 RESID 10 (A): H 8.534 8.534 8.073 0.461 RESID 11 (C): HA 4.470 4.470 4.193 0.277 RESID 11 (C): H 7.321 7.321 7.822 -0.501 RESID 12 (R): HA 3.851 3.851 4.098 -0.247 RESID 12 (R): H 8.933 8.933 8.574 0.359 RESID 13 (R): HA 3.955 3.955 4.107 -0.152 RESID 13 (R): H 7.755 7.755 7.883 -0.128 RESID 14 (N): HA 4.766 4.766 4.781 -0.015 RESID 14 (N): H 7.171 7.171 7.706 -0.535 RESID 15 (H): HA 4.865 4.865 5.028 -0.163 RESID 15 (H): H 7.815 7.815 8.081 -0.266 RESID 16 (K): HA 3.777 3.777 4.185 -0.408 RESID 16 (K): H 8.086 8.086 8.191 -0.105 RESID 17 (K): HA 3.920 3.920 4.046 -0.126 RESID 17 (K): H 8.377 8.377 8.181 0.196 RESID 18 (F): HA 4.268 4.268 4.128 0.140 RESID 18 (F): H 7.704 7.704 7.564 0.140 N HA C CA CB H RESID 3 (W): ----- -0.493 ----- ----- ----- -0.566 RESID 4 (R): ----- -0.108 ----- ----- ----- -0.101 RESID 5 (C): ----- -0.228 ----- ----- ----- -0.268 RESID 6 (C): ----- -0.112 ----- ----- ----- -0.619 RESID 7 (L): ----- -0.303 ----- ----- ----- -0.107 RESID 8 (I): ----- -0.007 ----- ----- ----- 0.203 RESID 9 (P): ----- -0.304 ----- ----- ----- ----- RESID 10 (A): ----- -0.394 ----- ----- ----- 0.461 RESID 11 (C): ----- 0.277 ----- ----- ----- -0.501 RESID 12 (R): ----- -0.247 ----- ----- ----- 0.359 RESID 13 (R): ----- -0.152 ----- ----- ----- -0.128 RESID 14 (N): ----- -0.015 ----- ----- ----- -0.535 RESID 15 (H): ----- -0.163 ----- ----- ----- -0.266 RESID 16 (K): ----- -0.408 ----- ----- ----- -0.105 RESID 17 (K): ----- -0.126 ----- ----- ----- 0.196 RESID 18 (F): ----- 0.140 ----- ----- ----- 0.140 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 17 Average Difference: 0.172 +/- 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: 0.415 ppm Count: 16 Average Difference: 0.174 +/- 0.389 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.545 -0.016 RESID 2 (N): H 7.684 7.684 7.817 -0.133 RESID 3 (W): HA 4.212 4.212 4.611 -0.399 RESID 3 (W): H 8.207 8.207 7.616 0.591 RESID 4 (R): HA 3.621 3.621 3.798 -0.177 RESID 4 (R): H 7.655 7.655 7.498 0.157 RESID 5 (C): HA 4.057 4.057 4.103 -0.046 RESID 5 (C): H 7.635 7.635 7.624 0.011 RESID 6 (C): HA 4.259 4.259 4.350 -0.091 RESID 6 (C): H 7.614 7.614 8.169 -0.555 RESID 7 (L): HA 4.284 4.284 4.453 -0.169 RESID 7 (L): H 7.636 7.636 7.899 -0.263 RESID 8 (I): HA 4.510 4.510 4.525 -0.015 RESID 8 (I): H 7.756 7.756 7.543 0.213 RESID 9 (P): HA 3.959 3.959 4.146 -0.187 RESID 10 (A): HA 3.919 3.919 4.256 -0.337 RESID 10 (A): H 8.534 8.534 8.325 0.209 RESID 11 (C): HA 4.470 4.470 4.445 0.025 RESID 11 (C): H 7.321 7.321 7.839 -0.518 RESID 12 (R): HA 3.851 3.851 4.121 -0.270 RESID 12 (R): H 8.933 8.933 8.654 0.279 RESID 13 (R): HA 3.955 3.955 4.213 -0.258 RESID 13 (R): H 7.755 7.755 7.780 -0.025 RESID 14 (N): HA 4.766 4.766 4.667 0.099 RESID 14 (N): H 7.171 7.171 7.724 -0.553 RESID 15 (H): HA 4.865 4.865 4.921 -0.056 RESID 15 (H): H 7.815 7.815 8.090 -0.275 RESID 16 (K): HA 3.777 3.777 4.242 -0.465 RESID 16 (K): H 8.086 8.086 7.997 0.089 RESID 17 (K): HA 3.920 3.920 4.172 -0.252 RESID 17 (K): H 8.377 8.377 8.095 0.282 RESID 18 (F): HA 4.268 4.268 4.356 -0.088 RESID 18 (F): H 7.704 7.704 8.150 -0.446 N HA C CA CB H RESID 3 (W): ----- -0.399 ----- ----- ----- 0.591 RESID 4 (R): ----- -0.177 ----- ----- ----- 0.157 RESID 5 (C): ----- -0.046 ----- ----- ----- 0.011 RESID 6 (C): ----- -0.091 ----- ----- ----- -0.555 RESID 7 (L): ----- -0.169 ----- ----- ----- -0.263 RESID 8 (I): ----- -0.015 ----- ----- ----- 0.213 RESID 9 (P): ----- -0.187 ----- ----- ----- ----- RESID 10 (A): ----- -0.337 ----- ----- ----- 0.209 RESID 11 (C): ----- 0.025 ----- ----- ----- -0.518 RESID 12 (R): ----- -0.270 ----- ----- ----- 0.279 RESID 13 (R): ----- -0.258 ----- ----- ----- -0.025 RESID 14 (N): ----- 0.099 ----- ----- ----- -0.553 RESID 15 (H): ----- -0.056 ----- ----- ----- -0.275 RESID 16 (K): ----- -0.465 ----- ----- ----- 0.089 RESID 17 (K): ----- -0.252 ----- ----- ----- 0.282 RESID 18 (F): ----- -0.088 ----- ----- ----- -0.446 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 17 Average Difference: 0.159 +/- 0.156 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: 0.342 ppm Count: 16 Average Difference: 0.059 +/- 0.348 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.526 0.003 RESID 2 (N): H 7.684 7.684 7.846 -0.162 RESID 3 (W): HA 4.212 4.212 4.549 -0.337 RESID 3 (W): H 8.207 8.207 8.140 0.067 RESID 4 (R): HA 3.621 3.621 3.894 -0.273 RESID 4 (R): H 7.655 7.655 7.147 0.508 RESID 5 (C): HA 4.057 4.057 4.230 -0.173 RESID 5 (C): H 7.635 7.635 7.733 -0.098 RESID 6 (C): HA 4.259 4.259 4.353 -0.094 RESID 6 (C): H 7.614 7.614 8.176 -0.562 RESID 7 (L): HA 4.284 4.284 4.468 -0.184 RESID 7 (L): H 7.636 7.636 7.745 -0.109 RESID 8 (I): HA 4.510 4.510 4.551 -0.041 RESID 8 (I): H 7.756 7.756 7.567 0.189 RESID 9 (P): HA 3.959 3.959 4.162 -0.203 RESID 10 (A): HA 3.919 3.919 4.195 -0.276 RESID 10 (A): H 8.534 8.534 8.385 0.149 RESID 11 (C): HA 4.470 4.470 4.293 0.177 RESID 11 (C): H 7.321 7.321 7.851 -0.530 RESID 12 (R): HA 3.851 3.851 4.204 -0.353 RESID 12 (R): H 8.933 8.933 8.669 0.264 RESID 13 (R): HA 3.955 3.955 4.083 -0.128 RESID 13 (R): H 7.755 7.755 7.977 -0.222 RESID 14 (N): HA 4.766 4.766 4.844 -0.078 RESID 14 (N): H 7.171 7.171 7.742 -0.571 RESID 15 (H): HA 4.865 4.865 5.197 -0.332 RESID 15 (H): H 7.815 7.815 7.901 -0.086 RESID 16 (K): HA 3.777 3.777 4.118 -0.341 RESID 16 (K): H 8.086 8.086 8.141 -0.055 RESID 17 (K): HA 3.920 3.920 4.079 -0.159 RESID 17 (K): H 8.377 8.377 8.086 0.291 RESID 18 (F): HA 4.268 4.268 4.310 -0.042 RESID 18 (F): H 7.704 7.704 7.539 0.165 N HA C CA CB H RESID 3 (W): ----- -0.337 ----- ----- ----- 0.067 RESID 4 (R): ----- -0.273 ----- ----- ----- 0.508 RESID 5 (C): ----- -0.173 ----- ----- ----- -0.098 RESID 6 (C): ----- -0.094 ----- ----- ----- -0.562 RESID 7 (L): ----- -0.184 ----- ----- ----- -0.109 RESID 8 (I): ----- -0.041 ----- ----- ----- 0.189 RESID 9 (P): ----- -0.203 ----- ----- ----- ----- RESID 10 (A): ----- -0.276 ----- ----- ----- 0.149 RESID 11 (C): ----- 0.177 ----- ----- ----- -0.530 RESID 12 (R): ----- -0.353 ----- ----- ----- 0.264 RESID 13 (R): ----- -0.128 ----- ----- ----- -0.222 RESID 14 (N): ----- -0.078 ----- ----- ----- -0.571 RESID 15 (H): ----- -0.332 ----- ----- ----- -0.086 RESID 16 (K): ----- -0.341 ----- ----- ----- -0.055 RESID 17 (K): ----- -0.159 ----- ----- ----- 0.291 RESID 18 (F): ----- -0.042 ----- ----- ----- 0.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 17 Average Difference: 0.167 +/- 0.146 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: 0.309 ppm Count: 16 Average Difference: 0.048 +/- 0.316 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.551 -0.022 RESID 2 (N): H 7.684 7.684 7.607 0.077 RESID 3 (W): HA 4.212 4.212 4.544 -0.332 RESID 3 (W): H 8.207 8.207 8.490 -0.283 RESID 4 (R): HA 3.621 3.621 3.702 -0.081 RESID 4 (R): H 7.655 7.655 7.132 0.523 RESID 5 (C): HA 4.057 4.057 4.186 -0.129 RESID 5 (C): H 7.635 7.635 7.599 0.036 RESID 6 (C): HA 4.259 4.259 4.364 -0.105 RESID 6 (C): H 7.614 7.614 8.098 -0.484 RESID 7 (L): HA 4.284 4.284 4.502 -0.218 RESID 7 (L): H 7.636 7.636 7.632 0.004 RESID 8 (I): HA 4.510 4.510 4.371 0.139 RESID 8 (I): H 7.756 7.756 7.491 0.265 RESID 9 (P): HA 3.959 3.959 4.159 -0.200 RESID 10 (A): HA 3.919 3.919 4.247 -0.328 RESID 10 (A): H 8.534 8.534 8.383 0.151 RESID 11 (C): HA 4.470 4.470 4.434 0.036 RESID 11 (C): H 7.321 7.321 7.871 -0.550 RESID 12 (R): HA 3.851 3.851 4.175 -0.324 RESID 12 (R): H 8.933 8.933 8.614 0.319 RESID 13 (R): HA 3.955 3.955 4.175 -0.220 RESID 13 (R): H 7.755 7.755 7.846 -0.091 RESID 14 (N): HA 4.766 4.766 4.595 0.171 RESID 14 (N): H 7.171 7.171 7.496 -0.325 RESID 15 (H): HA 4.865 4.865 4.952 -0.087 RESID 15 (H): H 7.815 7.815 8.024 -0.209 RESID 16 (K): HA 3.777 3.777 4.214 -0.437 RESID 16 (K): H 8.086 8.086 8.269 -0.183 RESID 17 (K): HA 3.920 3.920 4.130 -0.210 RESID 17 (K): H 8.377 8.377 7.982 0.395 RESID 18 (F): HA 4.268 4.268 4.260 0.008 RESID 18 (F): H 7.704 7.704 7.651 0.053 N HA C CA CB H RESID 3 (W): ----- -0.332 ----- ----- ----- -0.283 RESID 4 (R): ----- -0.081 ----- ----- ----- 0.523 RESID 5 (C): ----- -0.129 ----- ----- ----- 0.036 RESID 6 (C): ----- -0.105 ----- ----- ----- -0.484 RESID 7 (L): ----- -0.218 ----- ----- ----- 0.004 RESID 8 (I): ----- 0.139 ----- ----- ----- 0.265 RESID 9 (P): ----- -0.200 ----- ----- ----- ----- RESID 10 (A): ----- -0.328 ----- ----- ----- 0.151 RESID 11 (C): ----- 0.036 ----- ----- ----- -0.550 RESID 12 (R): ----- -0.324 ----- ----- ----- 0.319 RESID 13 (R): ----- -0.220 ----- ----- ----- -0.091 RESID 14 (N): ----- 0.171 ----- ----- ----- -0.325 RESID 15 (H): ----- -0.087 ----- ----- ----- -0.209 RESID 16 (K): ----- -0.437 ----- ----- ----- -0.183 RESID 17 (K): ----- -0.210 ----- ----- ----- 0.395 RESID 18 (F): ----- 0.008 ----- ----- ----- 0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 17 Average Difference: 0.138 +/- 0.170 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: 16 Average Difference: 0.019 +/- 0.310 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.501 0.028 RESID 2 (N): H 7.684 7.684 7.649 0.035 RESID 3 (W): HA 4.212 4.212 4.527 -0.315 RESID 3 (W): H 8.207 8.207 8.191 0.016 RESID 4 (R): HA 3.621 3.621 3.682 -0.061 RESID 4 (R): H 7.655 7.655 7.093 0.562 RESID 5 (C): HA 4.057 4.057 4.173 -0.116 RESID 5 (C): H 7.635 7.635 7.615 0.020 RESID 6 (C): HA 4.259 4.259 4.352 -0.093 RESID 6 (C): H 7.614 7.614 8.113 -0.499 RESID 7 (L): HA 4.284 4.284 4.509 -0.225 RESID 7 (L): H 7.636 7.636 7.662 -0.026 RESID 8 (I): HA 4.510 4.510 4.443 0.067 RESID 8 (I): H 7.756 7.756 7.468 0.288 RESID 9 (P): HA 3.959 3.959 4.175 -0.216 RESID 10 (A): HA 3.919 3.919 4.248 -0.329 RESID 10 (A): H 8.534 8.534 8.370 0.164 RESID 11 (C): HA 4.470 4.470 4.422 0.048 RESID 11 (C): H 7.321 7.321 7.868 -0.547 RESID 12 (R): HA 3.851 3.851 4.162 -0.311 RESID 12 (R): H 8.933 8.933 8.656 0.277 RESID 13 (R): HA 3.955 3.955 4.157 -0.202 RESID 13 (R): H 7.755 7.755 7.884 -0.129 RESID 14 (N): HA 4.766 4.766 4.584 0.182 RESID 14 (N): H 7.171 7.171 7.598 -0.427 RESID 15 (H): HA 4.865 4.865 4.963 -0.098 RESID 15 (H): H 7.815 7.815 7.985 -0.170 RESID 16 (K): HA 3.777 3.777 4.234 -0.457 RESID 16 (K): H 8.086 8.086 8.283 -0.197 RESID 17 (K): HA 3.920 3.920 4.151 -0.231 RESID 17 (K): H 8.377 8.377 8.037 0.340 RESID 18 (F): HA 4.268 4.268 4.313 -0.045 RESID 18 (F): H 7.704 7.704 7.651 0.053 N HA C CA CB H RESID 3 (W): ----- -0.315 ----- ----- ----- 0.016 RESID 4 (R): ----- -0.061 ----- ----- ----- 0.562 RESID 5 (C): ----- -0.116 ----- ----- ----- 0.020 RESID 6 (C): ----- -0.093 ----- ----- ----- -0.499 RESID 7 (L): ----- -0.225 ----- ----- ----- -0.026 RESID 8 (I): ----- 0.067 ----- ----- ----- 0.288 RESID 9 (P): ----- -0.216 ----- ----- ----- ----- RESID 10 (A): ----- -0.329 ----- ----- ----- 0.164 RESID 11 (C): ----- 0.048 ----- ----- ----- -0.547 RESID 12 (R): ----- -0.311 ----- ----- ----- 0.277 RESID 13 (R): ----- -0.202 ----- ----- ----- -0.129 RESID 14 (N): ----- 0.182 ----- ----- ----- -0.427 RESID 15 (H): ----- -0.098 ----- ----- ----- -0.170 RESID 16 (K): ----- -0.457 ----- ----- ----- -0.197 RESID 17 (K): ----- -0.231 ----- ----- ----- 0.340 RESID 18 (F): ----- -0.045 ----- ----- ----- 0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 17 Average Difference: 0.140 +/- 0.168 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: 16 Average Difference: 0.015 +/- 0.309 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.486 0.043 RESID 2 (N): H 7.684 7.684 7.720 -0.036 RESID 3 (W): HA 4.212 4.212 4.542 -0.330 RESID 3 (W): H 8.207 8.207 8.271 -0.064 RESID 4 (R): HA 3.621 3.621 3.827 -0.206 RESID 4 (R): H 7.655 7.655 7.076 0.579 RESID 5 (C): HA 4.057 4.057 4.144 -0.087 RESID 5 (C): H 7.635 7.635 7.583 0.052 RESID 6 (C): HA 4.259 4.259 4.337 -0.078 RESID 6 (C): H 7.614 7.614 8.100 -0.486 RESID 7 (L): HA 4.284 4.284 4.492 -0.207 RESID 7 (L): H 7.636 7.636 7.756 -0.120 RESID 8 (I): HA 4.510 4.510 4.585 -0.075 RESID 8 (I): H 7.756 7.756 7.640 0.116 RESID 9 (P): HA 3.959 3.959 4.271 -0.312 RESID 10 (A): HA 3.919 3.919 4.370 -0.451 RESID 10 (A): H 8.534 8.534 8.143 0.391 RESID 11 (C): HA 4.470 4.470 4.546 -0.076 RESID 11 (C): H 7.321 7.321 7.838 -0.517 RESID 12 (R): HA 3.851 3.851 4.185 -0.334 RESID 12 (R): H 8.933 8.933 8.496 0.437 RESID 13 (R): HA 3.955 3.955 4.116 -0.161 RESID 13 (R): H 7.755 7.755 8.135 -0.380 RESID 14 (N): HA 4.766 4.766 4.757 0.009 RESID 14 (N): H 7.171 7.171 7.818 -0.647 RESID 15 (H): HA 4.865 4.865 4.831 0.034 RESID 15 (H): H 7.815 7.815 7.902 -0.087 RESID 16 (K): HA 3.777 3.777 4.130 -0.353 RESID 16 (K): H 8.086 8.086 7.889 0.197 RESID 17 (K): HA 3.920 3.920 4.115 -0.195 RESID 17 (K): H 8.377 8.377 8.043 0.334 RESID 18 (F): HA 4.268 4.268 4.333 -0.065 RESID 18 (F): H 7.704 7.704 8.009 -0.305 N HA C CA CB H RESID 3 (W): ----- -0.330 ----- ----- ----- -0.064 RESID 4 (R): ----- -0.206 ----- ----- ----- 0.579 RESID 5 (C): ----- -0.087 ----- ----- ----- 0.052 RESID 6 (C): ----- -0.078 ----- ----- ----- -0.486 RESID 7 (L): ----- -0.207 ----- ----- ----- -0.120 RESID 8 (I): ----- -0.075 ----- ----- ----- 0.116 RESID 9 (P): ----- -0.312 ----- ----- ----- ----- RESID 10 (A): ----- -0.451 ----- ----- ----- 0.391 RESID 11 (C): ----- -0.076 ----- ----- ----- -0.517 RESID 12 (R): ----- -0.334 ----- ----- ----- 0.437 RESID 13 (R): ----- -0.161 ----- ----- ----- -0.380 RESID 14 (N): ----- 0.009 ----- ----- ----- -0.647 RESID 15 (H): ----- 0.034 ----- ----- ----- -0.087 RESID 16 (K): ----- -0.353 ----- ----- ----- 0.197 RESID 17 (K): ----- -0.195 ----- ----- ----- 0.334 RESID 18 (F): ----- -0.065 ----- ----- ----- -0.305 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 17 Average Difference: 0.167 +/- 0.148 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: 0.356 ppm Count: 16 Average Difference: 0.033 +/- 0.366 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.563 -0.034 RESID 2 (N): H 7.684 7.684 7.685 -0.001 RESID 3 (W): HA 4.212 4.212 4.477 -0.265 RESID 3 (W): H 8.207 8.207 8.422 -0.215 RESID 4 (R): HA 3.621 3.621 3.730 -0.109 RESID 4 (R): H 7.655 7.655 7.130 0.525 RESID 5 (C): HA 4.057 4.057 4.176 -0.119 RESID 5 (C): H 7.635 7.635 7.644 -0.009 RESID 6 (C): HA 4.259 4.259 4.356 -0.097 RESID 6 (C): H 7.614 7.614 8.123 -0.509 RESID 7 (L): HA 4.284 4.284 4.507 -0.223 RESID 7 (L): H 7.636 7.636 7.532 0.104 RESID 8 (I): HA 4.510 4.510 4.401 0.109 RESID 8 (I): H 7.756 7.756 7.548 0.208 RESID 9 (P): HA 3.959 3.959 4.166 -0.207 RESID 10 (A): HA 3.919 3.919 4.240 -0.321 RESID 10 (A): H 8.534 8.534 8.335 0.199 RESID 11 (C): HA 4.470 4.470 4.428 0.042 RESID 11 (C): H 7.321 7.321 7.875 -0.554 RESID 12 (R): HA 3.851 3.851 4.181 -0.330 RESID 12 (R): H 8.933 8.933 8.539 0.394 RESID 13 (R): HA 3.955 3.955 4.127 -0.172 RESID 13 (R): H 7.755 7.755 7.795 -0.040 RESID 14 (N): HA 4.766 4.766 4.599 0.167 RESID 14 (N): H 7.171 7.171 7.608 -0.437 RESID 15 (H): HA 4.865 4.865 5.087 -0.222 RESID 15 (H): H 7.815 7.815 7.924 -0.109 RESID 16 (K): HA 3.777 3.777 4.332 -0.555 RESID 16 (K): H 8.086 8.086 7.965 0.121 RESID 17 (K): HA 3.920 3.920 4.158 -0.238 RESID 17 (K): H 8.377 8.377 8.289 0.088 RESID 18 (F): HA 4.268 4.268 4.386 -0.118 RESID 18 (F): H 7.704 7.704 7.641 0.063 N HA C CA CB H RESID 3 (W): ----- -0.265 ----- ----- ----- -0.215 RESID 4 (R): ----- -0.109 ----- ----- ----- 0.525 RESID 5 (C): ----- -0.119 ----- ----- ----- -0.009 RESID 6 (C): ----- -0.097 ----- ----- ----- -0.509 RESID 7 (L): ----- -0.223 ----- ----- ----- 0.104 RESID 8 (I): ----- 0.109 ----- ----- ----- 0.208 RESID 9 (P): ----- -0.207 ----- ----- ----- ----- RESID 10 (A): ----- -0.321 ----- ----- ----- 0.199 RESID 11 (C): ----- 0.042 ----- ----- ----- -0.554 RESID 12 (R): ----- -0.330 ----- ----- ----- 0.394 RESID 13 (R): ----- -0.172 ----- ----- ----- -0.040 RESID 14 (N): ----- 0.167 ----- ----- ----- -0.437 RESID 15 (H): ----- -0.222 ----- ----- ----- -0.109 RESID 16 (K): ----- -0.555 ----- ----- ----- 0.121 RESID 17 (K): ----- -0.238 ----- ----- ----- 0.088 RESID 18 (F): ----- -0.118 ----- ----- ----- 0.063 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 17 Average Difference: 0.158 +/- 0.174 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: 0.292 ppm Count: 16 Average Difference: 0.011 +/- 0.302 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.706 -0.177 RESID 2 (N): H 7.684 7.684 7.598 0.086 RESID 3 (W): HA 4.212 4.212 4.479 -0.267 RESID 3 (W): H 8.207 8.207 8.888 -0.681 RESID 4 (R): HA 3.621 3.621 3.772 -0.151 RESID 4 (R): H 7.655 7.655 7.741 -0.086 RESID 5 (C): HA 4.057 4.057 4.247 -0.190 RESID 5 (C): H 7.635 7.635 7.656 -0.021 RESID 6 (C): HA 4.259 4.259 4.365 -0.106 RESID 6 (C): H 7.614 7.614 8.153 -0.539 RESID 7 (L): HA 4.284 4.284 4.495 -0.211 RESID 7 (L): H 7.636 7.636 7.747 -0.111 RESID 8 (I): HA 4.510 4.510 4.545 -0.035 RESID 8 (I): H 7.756 7.756 7.564 0.193 RESID 9 (P): HA 3.959 3.959 4.186 -0.227 RESID 10 (A): HA 3.919 3.919 4.247 -0.328 RESID 10 (A): H 8.534 8.534 8.278 0.256 RESID 11 (C): HA 4.470 4.470 4.378 0.092 RESID 11 (C): H 7.321 7.321 7.810 -0.489 RESID 12 (R): HA 3.851 3.851 4.197 -0.346 RESID 12 (R): H 8.933 8.933 8.552 0.381 RESID 13 (R): HA 3.955 3.955 4.083 -0.128 RESID 13 (R): H 7.755 7.755 7.807 -0.052 RESID 14 (N): HA 4.766 4.766 4.645 0.121 RESID 14 (N): H 7.171 7.171 7.650 -0.479 RESID 15 (H): HA 4.865 4.865 5.213 -0.348 RESID 15 (H): H 7.815 7.815 7.652 0.163 RESID 16 (K): HA 3.777 3.777 4.193 -0.416 RESID 16 (K): H 8.086 8.086 8.142 -0.056 RESID 17 (K): HA 3.920 3.920 4.142 -0.222 RESID 17 (K): H 8.377 8.377 8.291 0.086 RESID 18 (F): HA 4.268 4.268 4.281 -0.013 RESID 18 (F): H 7.704 7.704 7.360 0.344 N HA C CA CB H RESID 3 (W): ----- -0.267 ----- ----- ----- -0.681 RESID 4 (R): ----- -0.151 ----- ----- ----- -0.086 RESID 5 (C): ----- -0.190 ----- ----- ----- -0.021 RESID 6 (C): ----- -0.106 ----- ----- ----- -0.539 RESID 7 (L): ----- -0.211 ----- ----- ----- -0.111 RESID 8 (I): ----- -0.035 ----- ----- ----- 0.193 RESID 9 (P): ----- -0.227 ----- ----- ----- ----- RESID 10 (A): ----- -0.328 ----- ----- ----- 0.256 RESID 11 (C): ----- 0.092 ----- ----- ----- -0.489 RESID 12 (R): ----- -0.346 ----- ----- ----- 0.381 RESID 13 (R): ----- -0.128 ----- ----- ----- -0.052 RESID 14 (N): ----- 0.121 ----- ----- ----- -0.479 RESID 15 (H): ----- -0.348 ----- ----- ----- 0.163 RESID 16 (K): ----- -0.416 ----- ----- ----- -0.056 RESID 17 (K): ----- -0.222 ----- ----- ----- 0.086 RESID 18 (F): ----- -0.013 ----- ----- ----- 0.344 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 17 Average Difference: 0.174 +/- 0.152 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: 16 Average Difference: 0.063 +/- 0.326 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.644 -0.115 RESID 2 (N): H 7.684 7.684 8.421 -0.737 RESID 3 (W): HA 4.212 4.212 4.587 -0.375 RESID 3 (W): H 8.207 8.207 8.335 -0.128 RESID 4 (R): HA 3.621 3.621 3.848 -0.227 RESID 4 (R): H 7.655 7.655 7.398 0.257 RESID 5 (C): HA 4.057 4.057 4.312 -0.255 RESID 5 (C): H 7.635 7.635 7.852 -0.217 RESID 6 (C): HA 4.259 4.259 4.383 -0.124 RESID 6 (C): H 7.614 7.614 8.192 -0.578 RESID 7 (L): HA 4.284 4.284 4.455 -0.171 RESID 7 (L): H 7.636 7.636 7.790 -0.154 RESID 8 (I): HA 4.510 4.510 4.559 -0.049 RESID 8 (I): H 7.756 7.756 7.543 0.213 RESID 9 (P): HA 3.959 3.959 4.175 -0.216 RESID 10 (A): HA 3.919 3.919 4.245 -0.326 RESID 10 (A): H 8.534 8.534 8.375 0.159 RESID 11 (C): HA 4.470 4.470 4.413 0.057 RESID 11 (C): H 7.321 7.321 7.873 -0.552 RESID 12 (R): HA 3.851 3.851 4.127 -0.276 RESID 12 (R): H 8.933 8.933 8.632 0.301 RESID 13 (R): HA 3.955 3.955 4.106 -0.151 RESID 13 (R): H 7.755 7.755 7.865 -0.110 RESID 14 (N): HA 4.766 4.766 4.575 0.191 RESID 14 (N): H 7.171 7.171 7.532 -0.361 RESID 15 (H): HA 4.865 4.865 5.092 -0.227 RESID 15 (H): H 7.815 7.815 7.948 -0.133 RESID 16 (K): HA 3.777 3.777 4.250 -0.473 RESID 16 (K): H 8.086 8.086 8.144 -0.058 RESID 17 (K): HA 3.920 3.920 4.133 -0.213 RESID 17 (K): H 8.377 8.377 7.884 0.493 RESID 18 (F): HA 4.268 4.268 4.177 0.091 RESID 18 (F): H 7.704 7.704 7.461 0.243 N HA C CA CB H RESID 3 (W): ----- -0.375 ----- ----- ----- -0.128 RESID 4 (R): ----- -0.227 ----- ----- ----- 0.257 RESID 5 (C): ----- -0.255 ----- ----- ----- -0.217 RESID 6 (C): ----- -0.124 ----- ----- ----- -0.578 RESID 7 (L): ----- -0.171 ----- ----- ----- -0.154 RESID 8 (I): ----- -0.049 ----- ----- ----- 0.213 RESID 9 (P): ----- -0.216 ----- ----- ----- ----- RESID 10 (A): ----- -0.326 ----- ----- ----- 0.159 RESID 11 (C): ----- 0.057 ----- ----- ----- -0.552 RESID 12 (R): ----- -0.276 ----- ----- ----- 0.301 RESID 13 (R): ----- -0.151 ----- ----- ----- -0.110 RESID 14 (N): ----- 0.191 ----- ----- ----- -0.361 RESID 15 (H): ----- -0.227 ----- ----- ----- -0.133 RESID 16 (K): ----- -0.473 ----- ----- ----- -0.058 RESID 17 (K): ----- -0.213 ----- ----- ----- 0.493 RESID 18 (F): ----- 0.091 ----- ----- ----- 0.243 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 17 Average Difference: 0.168 +/- 0.169 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: 0.350 ppm Count: 16 Average Difference: 0.085 +/- 0.351 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.573 -0.044 RESID 2 (N): H 7.684 7.684 7.802 -0.118 RESID 3 (W): HA 4.212 4.212 4.452 -0.240 RESID 3 (W): H 8.207 8.207 8.307 -0.100 RESID 4 (R): HA 3.621 3.621 3.702 -0.081 RESID 4 (R): H 7.655 7.655 7.153 0.502 RESID 5 (C): HA 4.057 4.057 4.198 -0.141 RESID 5 (C): H 7.635 7.635 7.597 0.038 RESID 6 (C): HA 4.259 4.259 4.400 -0.141 RESID 6 (C): H 7.614 7.614 8.169 -0.555 RESID 7 (L): HA 4.284 4.284 4.571 -0.287 RESID 7 (L): H 7.636 7.636 7.706 -0.070 RESID 8 (I): HA 4.510 4.510 4.345 0.165 RESID 8 (I): H 7.756 7.756 7.511 0.245 RESID 9 (P): HA 3.959 3.959 4.229 -0.270 RESID 10 (A): HA 3.919 3.919 4.363 -0.444 RESID 10 (A): H 8.534 8.534 8.136 0.398 RESID 11 (C): HA 4.470 4.470 4.652 -0.182 RESID 11 (C): H 7.321 7.321 7.820 -0.499 RESID 12 (R): HA 3.851 3.851 4.129 -0.278 RESID 12 (R): H 8.933 8.933 8.722 0.211 RESID 13 (R): HA 3.955 3.955 4.108 -0.153 RESID 13 (R): H 7.755 7.755 8.022 -0.267 RESID 14 (N): HA 4.766 4.766 4.594 0.172 RESID 14 (N): H 7.171 7.171 7.613 -0.442 RESID 15 (H): HA 4.865 4.865 4.978 -0.113 RESID 15 (H): H 7.815 7.815 7.680 0.135 RESID 16 (K): HA 3.777 3.777 4.395 -0.618 RESID 16 (K): H 8.086 8.086 8.199 -0.113 RESID 17 (K): HA 3.920 3.920 4.106 -0.186 RESID 17 (K): H 8.377 8.377 8.032 0.345 RESID 18 (F): HA 4.268 4.268 4.387 -0.119 RESID 18 (F): H 7.704 7.704 7.933 -0.229 N HA C CA CB H RESID 3 (W): ----- -0.240 ----- ----- ----- -0.100 RESID 4 (R): ----- -0.081 ----- ----- ----- 0.502 RESID 5 (C): ----- -0.141 ----- ----- ----- 0.038 RESID 6 (C): ----- -0.141 ----- ----- ----- -0.555 RESID 7 (L): ----- -0.287 ----- ----- ----- -0.070 RESID 8 (I): ----- 0.165 ----- ----- ----- 0.245 RESID 9 (P): ----- -0.270 ----- ----- ----- ----- RESID 10 (A): ----- -0.444 ----- ----- ----- 0.398 RESID 11 (C): ----- -0.182 ----- ----- ----- -0.499 RESID 12 (R): ----- -0.278 ----- ----- ----- 0.211 RESID 13 (R): ----- -0.153 ----- ----- ----- -0.267 RESID 14 (N): ----- 0.172 ----- ----- ----- -0.442 RESID 15 (H): ----- -0.113 ----- ----- ----- 0.135 RESID 16 (K): ----- -0.618 ----- ----- ----- -0.113 RESID 17 (K): ----- -0.186 ----- ----- ----- 0.345 RESID 18 (F): ----- -0.119 ----- ----- ----- -0.229 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 17 Average Difference: 0.174 +/- 0.190 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: 0.313 ppm Count: 16 Average Difference: 0.032 +/- 0.322 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.744 -0.215 RESID 2 (N): H 7.684 7.684 7.663 0.021 RESID 3 (W): HA 4.212 4.212 4.421 -0.209 RESID 3 (W): H 8.207 8.207 9.050 -0.843 RESID 4 (R): HA 3.621 3.621 3.413 0.208 RESID 4 (R): H 7.655 7.655 7.618 0.037 RESID 5 (C): HA 4.057 4.057 4.176 -0.119 RESID 5 (C): H 7.635 7.635 7.585 0.050 RESID 6 (C): HA 4.259 4.259 4.388 -0.129 RESID 6 (C): H 7.614 7.614 7.788 -0.174 RESID 7 (L): HA 4.284 4.284 4.426 -0.142 RESID 7 (L): H 7.636 7.636 7.589 0.047 RESID 8 (I): HA 4.510 4.510 4.532 -0.022 RESID 8 (I): H 7.756 7.756 7.525 0.231 RESID 9 (P): HA 3.959 3.959 4.180 -0.221 RESID 10 (A): HA 3.919 3.919 4.223 -0.304 RESID 10 (A): H 8.534 8.534 8.441 0.093 RESID 11 (C): HA 4.470 4.470 4.422 0.048 RESID 11 (C): H 7.321 7.321 7.988 -0.667 RESID 12 (R): HA 3.851 3.851 4.220 -0.369 RESID 12 (R): H 8.933 8.933 8.598 0.335 RESID 13 (R): HA 3.955 3.955 4.082 -0.127 RESID 13 (R): H 7.755 7.755 7.859 -0.104 RESID 14 (N): HA 4.766 4.766 4.590 0.176 RESID 14 (N): H 7.171 7.171 7.640 -0.469 RESID 15 (H): HA 4.865 4.865 5.062 -0.197 RESID 15 (H): H 7.815 7.815 7.981 -0.166 RESID 16 (K): HA 3.777 3.777 4.127 -0.350 RESID 16 (K): H 8.086 8.086 8.428 -0.342 RESID 17 (K): HA 3.920 3.920 4.043 -0.123 RESID 17 (K): H 8.377 8.377 8.150 0.227 RESID 18 (F): HA 4.268 4.268 4.235 0.033 RESID 18 (F): H 7.704 7.704 7.987 -0.283 N HA C CA CB H RESID 3 (W): ----- -0.209 ----- ----- ----- -0.843 RESID 4 (R): ----- 0.208 ----- ----- ----- 0.037 RESID 5 (C): ----- -0.119 ----- ----- ----- 0.050 RESID 6 (C): ----- -0.129 ----- ----- ----- -0.174 RESID 7 (L): ----- -0.142 ----- ----- ----- 0.047 RESID 8 (I): ----- -0.022 ----- ----- ----- 0.231 RESID 9 (P): ----- -0.221 ----- ----- ----- ----- RESID 10 (A): ----- -0.304 ----- ----- ----- 0.093 RESID 11 (C): ----- 0.048 ----- ----- ----- -0.667 RESID 12 (R): ----- -0.369 ----- ----- ----- 0.335 RESID 13 (R): ----- -0.127 ----- ----- ----- -0.104 RESID 14 (N): ----- 0.176 ----- ----- ----- -0.469 RESID 15 (H): ----- -0.197 ----- ----- ----- -0.166 RESID 16 (K): ----- -0.350 ----- ----- ----- -0.342 RESID 17 (K): ----- -0.123 ----- ----- ----- 0.227 RESID 18 (F): ----- 0.033 ----- ----- ----- -0.283 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 17 Average Difference: 0.121 +/- 0.166 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: 0.342 ppm Count: 16 Average Difference: 0.125 +/- 0.329 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.503 0.026 RESID 2 (N): H 7.684 7.684 7.986 -0.302 RESID 3 (W): HA 4.212 4.212 4.331 -0.119 RESID 3 (W): H 8.207 8.207 7.785 0.422 RESID 4 (R): HA 3.621 3.621 3.804 -0.183 RESID 4 (R): H 7.655 7.655 7.202 0.453 RESID 5 (C): HA 4.057 4.057 4.212 -0.155 RESID 5 (C): H 7.635 7.635 7.698 -0.063 RESID 6 (C): HA 4.259 4.259 4.350 -0.091 RESID 6 (C): H 7.614 7.614 8.041 -0.427 RESID 7 (L): HA 4.284 4.284 4.498 -0.214 RESID 7 (L): H 7.636 7.636 7.570 0.066 RESID 8 (I): HA 4.510 4.510 4.393 0.117 RESID 8 (I): H 7.756 7.756 7.488 0.268 RESID 9 (P): HA 3.959 3.959 4.210 -0.251 RESID 10 (A): HA 3.919 3.919 4.269 -0.350 RESID 10 (A): H 8.534 8.534 8.446 0.088 RESID 11 (C): HA 4.470 4.470 4.405 0.065 RESID 11 (C): H 7.321 7.321 7.970 -0.649 RESID 12 (R): HA 3.851 3.851 4.128 -0.277 RESID 12 (R): H 8.933 8.933 8.700 0.233 RESID 13 (R): HA 3.955 3.955 4.101 -0.146 RESID 13 (R): H 7.755 7.755 7.774 -0.019 RESID 14 (N): HA 4.766 4.766 4.612 0.154 RESID 14 (N): H 7.171 7.171 7.720 -0.549 RESID 15 (H): HA 4.865 4.865 5.202 -0.337 RESID 15 (H): H 7.815 7.815 8.011 -0.196 RESID 16 (K): HA 3.777 3.777 4.203 -0.426 RESID 16 (K): H 8.086 8.086 8.407 -0.321 RESID 17 (K): HA 3.920 3.920 4.035 -0.115 RESID 17 (K): H 8.377 8.377 8.088 0.289 RESID 18 (F): HA 4.268 4.268 4.415 -0.147 RESID 18 (F): H 7.704 7.704 7.775 -0.071 N HA C CA CB H RESID 3 (W): ----- -0.119 ----- ----- ----- 0.422 RESID 4 (R): ----- -0.183 ----- ----- ----- 0.453 RESID 5 (C): ----- -0.155 ----- ----- ----- -0.063 RESID 6 (C): ----- -0.091 ----- ----- ----- -0.427 RESID 7 (L): ----- -0.214 ----- ----- ----- 0.066 RESID 8 (I): ----- 0.117 ----- ----- ----- 0.268 RESID 9 (P): ----- -0.251 ----- ----- ----- ----- RESID 10 (A): ----- -0.350 ----- ----- ----- 0.088 RESID 11 (C): ----- 0.065 ----- ----- ----- -0.649 RESID 12 (R): ----- -0.277 ----- ----- ----- 0.233 RESID 13 (R): ----- -0.146 ----- ----- ----- -0.019 RESID 14 (N): ----- 0.154 ----- ----- ----- -0.549 RESID 15 (H): ----- -0.337 ----- ----- ----- -0.196 RESID 16 (K): ----- -0.426 ----- ----- ----- -0.321 RESID 17 (K): ----- -0.115 ----- ----- ----- 0.289 RESID 18 (F): ----- -0.147 ----- ----- ----- -0.071 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 17 Average Difference: 0.144 +/- 0.164 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: 16 Average Difference: 0.049 +/- 0.338 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.620 -0.091 RESID 2 (N): H 7.684 7.684 7.768 -0.084 RESID 3 (W): HA 4.212 4.212 4.298 -0.086 RESID 3 (W): H 8.207 8.207 8.567 -0.360 RESID 4 (R): HA 3.621 3.621 3.779 -0.158 RESID 4 (R): H 7.655 7.655 7.470 0.185 RESID 5 (C): HA 4.057 4.057 4.273 -0.216 RESID 5 (C): H 7.635 7.635 7.722 -0.087 RESID 6 (C): HA 4.259 4.259 4.342 -0.083 RESID 6 (C): H 7.614 7.614 8.013 -0.399 RESID 7 (L): HA 4.284 4.284 4.521 -0.237 RESID 7 (L): H 7.636 7.636 7.608 0.028 RESID 8 (I): HA 4.510 4.510 4.609 -0.098 RESID 8 (I): H 7.756 7.756 7.569 0.187 RESID 9 (P): HA 3.959 3.959 4.179 -0.220 RESID 10 (A): HA 3.919 3.919 4.199 -0.280 RESID 10 (A): H 8.534 8.534 8.354 0.180 RESID 11 (C): HA 4.470 4.470 4.294 0.176 RESID 11 (C): H 7.321 7.321 7.789 -0.468 RESID 12 (R): HA 3.851 3.851 4.178 -0.327 RESID 12 (R): H 8.933 8.933 8.597 0.336 RESID 13 (R): HA 3.955 3.955 4.098 -0.143 RESID 13 (R): H 7.755 7.755 7.953 -0.198 RESID 14 (N): HA 4.766 4.766 4.753 0.013 RESID 14 (N): H 7.171 7.171 7.747 -0.576 RESID 15 (H): HA 4.865 4.865 5.048 -0.183 RESID 15 (H): H 7.815 7.815 7.684 0.131 RESID 16 (K): HA 3.777 3.777 4.198 -0.421 RESID 16 (K): H 8.086 8.086 7.942 0.144 RESID 17 (K): HA 3.920 3.920 4.166 -0.246 RESID 17 (K): H 8.377 8.377 8.151 0.226 RESID 18 (F): HA 4.268 4.268 4.379 -0.111 RESID 18 (F): H 7.704 7.704 7.522 0.182 N HA C CA CB H RESID 3 (W): ----- -0.086 ----- ----- ----- -0.360 RESID 4 (R): ----- -0.158 ----- ----- ----- 0.185 RESID 5 (C): ----- -0.216 ----- ----- ----- -0.087 RESID 6 (C): ----- -0.083 ----- ----- ----- -0.399 RESID 7 (L): ----- -0.237 ----- ----- ----- 0.028 RESID 8 (I): ----- -0.098 ----- ----- ----- 0.187 RESID 9 (P): ----- -0.220 ----- ----- ----- ----- RESID 10 (A): ----- -0.280 ----- ----- ----- 0.180 RESID 11 (C): ----- 0.176 ----- ----- ----- -0.468 RESID 12 (R): ----- -0.327 ----- ----- ----- 0.336 RESID 13 (R): ----- -0.143 ----- ----- ----- -0.198 RESID 14 (N): ----- 0.013 ----- ----- ----- -0.576 RESID 15 (H): ----- -0.183 ----- ----- ----- 0.131 RESID 16 (K): ----- -0.421 ----- ----- ----- 0.144 RESID 17 (K): ----- -0.246 ----- ----- ----- 0.226 RESID 18 (F): ----- -0.111 ----- ----- ----- 0.182 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 17 Average Difference: 0.159 +/- 0.136 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: 0.277 ppm Count: 16 Average Difference: 0.036 +/- 0.284 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.465 0.064 RESID 2 (N): H 7.684 7.684 7.730 -0.046 RESID 3 (W): HA 4.212 4.212 4.571 -0.359 RESID 3 (W): H 8.207 8.207 7.877 0.330 RESID 4 (R): HA 3.621 3.621 3.849 -0.228 RESID 4 (R): H 7.655 7.655 7.276 0.379 RESID 5 (C): HA 4.057 4.057 4.206 -0.149 RESID 5 (C): H 7.635 7.635 7.653 -0.018 RESID 6 (C): HA 4.259 4.259 4.411 -0.152 RESID 6 (C): H 7.614 7.614 8.231 -0.617 RESID 7 (L): HA 4.284 4.284 4.571 -0.287 RESID 7 (L): H 7.636 7.636 7.837 -0.201 RESID 8 (I): HA 4.510 4.510 4.591 -0.081 RESID 8 (I): H 7.756 7.756 7.533 0.223 RESID 9 (P): HA 3.959 3.959 4.280 -0.321 RESID 10 (A): HA 3.919 3.919 4.427 -0.508 RESID 10 (A): H 8.534 8.534 8.150 0.384 RESID 11 (C): HA 4.470 4.470 4.665 -0.195 RESID 11 (C): H 7.321 7.321 7.810 -0.489 RESID 12 (R): HA 3.851 3.851 4.152 -0.301 RESID 12 (R): H 8.933 8.933 8.418 0.515 RESID 13 (R): HA 3.955 3.955 4.170 -0.215 RESID 13 (R): H 7.755 7.755 8.249 -0.494 RESID 14 (N): HA 4.766 4.766 4.580 0.186 RESID 14 (N): H 7.171 7.171 7.634 -0.463 RESID 15 (H): HA 4.865 4.865 5.011 -0.146 RESID 15 (H): H 7.815 7.815 7.583 0.232 RESID 16 (K): HA 3.777 3.777 4.258 -0.481 RESID 16 (K): H 8.086 8.086 7.981 0.105 RESID 17 (K): HA 3.920 3.920 4.194 -0.275 RESID 17 (K): H 8.377 8.377 8.009 0.368 RESID 18 (F): HA 4.268 4.268 4.374 -0.106 RESID 18 (F): H 7.704 7.704 7.596 0.108 N HA C CA CB H RESID 3 (W): ----- -0.359 ----- ----- ----- 0.330 RESID 4 (R): ----- -0.228 ----- ----- ----- 0.379 RESID 5 (C): ----- -0.149 ----- ----- ----- -0.018 RESID 6 (C): ----- -0.152 ----- ----- ----- -0.617 RESID 7 (L): ----- -0.287 ----- ----- ----- -0.201 RESID 8 (I): ----- -0.081 ----- ----- ----- 0.223 RESID 9 (P): ----- -0.321 ----- ----- ----- ----- RESID 10 (A): ----- -0.508 ----- ----- ----- 0.384 RESID 11 (C): ----- -0.195 ----- ----- ----- -0.489 RESID 12 (R): ----- -0.301 ----- ----- ----- 0.515 RESID 13 (R): ----- -0.215 ----- ----- ----- -0.494 RESID 14 (N): ----- 0.186 ----- ----- ----- -0.463 RESID 15 (H): ----- -0.146 ----- ----- ----- 0.232 RESID 16 (K): ----- -0.481 ----- ----- ----- 0.105 RESID 17 (K): ----- -0.275 ----- ----- ----- 0.368 RESID 18 (F): ----- -0.106 ----- ----- ----- 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: 0.269 ppm Count: 17 Average Difference: 0.209 +/- 0.174 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: 0.358 ppm Count: 16 Average Difference: -0.020 +/- 0.369 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.557 -0.028 RESID 2 (N): H 7.684 7.684 7.754 -0.070 RESID 3 (W): HA 4.212 4.212 4.548 -0.336 RESID 3 (W): H 8.207 8.207 8.294 -0.087 RESID 4 (R): HA 3.621 3.621 3.761 -0.140 RESID 4 (R): H 7.655 7.655 7.110 0.545 RESID 5 (C): HA 4.057 4.057 4.226 -0.169 RESID 5 (C): H 7.635 7.635 7.670 -0.035 RESID 6 (C): HA 4.259 4.259 4.363 -0.104 RESID 6 (C): H 7.614 7.614 8.138 -0.524 RESID 7 (L): HA 4.284 4.284 4.476 -0.192 RESID 7 (L): H 7.636 7.636 7.731 -0.095 RESID 8 (I): HA 4.510 4.510 4.556 -0.046 RESID 8 (I): H 7.756 7.756 7.613 0.143 RESID 9 (P): HA 3.959 3.959 4.256 -0.297 RESID 10 (A): HA 3.919 3.919 4.372 -0.453 RESID 10 (A): H 8.534 8.534 8.089 0.445 RESID 11 (C): HA 4.470 4.470 4.414 0.056 RESID 11 (C): H 7.321 7.321 7.806 -0.485 RESID 12 (R): HA 3.851 3.851 4.213 -0.362 RESID 12 (R): H 8.933 8.933 8.640 0.293 RESID 13 (R): HA 3.955 3.955 4.080 -0.125 RESID 13 (R): H 7.755 7.755 8.208 -0.453 RESID 14 (N): HA 4.766 4.766 4.752 0.014 RESID 14 (N): H 7.171 7.171 7.809 -0.638 RESID 15 (H): HA 4.865 4.865 5.254 -0.389 RESID 15 (H): H 7.815 7.815 7.654 0.161 RESID 16 (K): HA 3.777 3.777 4.153 -0.376 RESID 16 (K): H 8.086 8.086 7.764 0.322 RESID 17 (K): HA 3.920 3.920 4.129 -0.209 RESID 17 (K): H 8.377 8.377 8.224 0.153 RESID 18 (F): HA 4.268 4.268 4.290 -0.022 RESID 18 (F): H 7.704 7.704 7.638 0.066 N HA C CA CB H RESID 3 (W): ----- -0.336 ----- ----- ----- -0.087 RESID 4 (R): ----- -0.140 ----- ----- ----- 0.545 RESID 5 (C): ----- -0.169 ----- ----- ----- -0.035 RESID 6 (C): ----- -0.104 ----- ----- ----- -0.524 RESID 7 (L): ----- -0.192 ----- ----- ----- -0.095 RESID 8 (I): ----- -0.046 ----- ----- ----- 0.143 RESID 9 (P): ----- -0.297 ----- ----- ----- ----- RESID 10 (A): ----- -0.453 ----- ----- ----- 0.445 RESID 11 (C): ----- 0.056 ----- ----- ----- -0.485 RESID 12 (R): ----- -0.362 ----- ----- ----- 0.293 RESID 13 (R): ----- -0.125 ----- ----- ----- -0.453 RESID 14 (N): ----- 0.014 ----- ----- ----- -0.638 RESID 15 (H): ----- -0.389 ----- ----- ----- 0.161 RESID 16 (K): ----- -0.376 ----- ----- ----- 0.322 RESID 17 (K): ----- -0.209 ----- ----- ----- 0.153 RESID 18 (F): ----- -0.022 ----- ----- ----- 0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 17 Average Difference: 0.187 +/- 0.158 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: 16 Average Difference: 0.016 +/- 0.356 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.529 4.529 4.595 -0.066 RESID 2 (N): H 7.684 7.684 7.599 0.085 RESID 3 (W): HA 4.212 4.212 4.580 -0.368 RESID 3 (W): H 8.207 8.207 8.491 -0.284 RESID 4 (R): HA 3.621 3.621 3.616 0.005 RESID 4 (R): H 7.655 7.655 7.184 0.471 RESID 5 (C): HA 4.057 4.057 4.183 -0.126 RESID 5 (C): H 7.635 7.635 7.614 0.021 RESID 6 (C): HA 4.259 4.259 4.372 -0.113 RESID 6 (C): H 7.614 7.614 8.148 -0.534 RESID 7 (L): HA 4.284 4.284 4.516 -0.232 RESID 7 (L): H 7.636 7.636 7.779 -0.143 RESID 8 (I): HA 4.510 4.510 4.486 0.024 RESID 8 (I): H 7.756 7.756 7.491 0.265 RESID 9 (P): HA 3.959 3.959 4.184 -0.225 RESID 10 (A): HA 3.919 3.919 4.258 -0.339 RESID 10 (A): H 8.534 8.534 8.334 0.200 RESID 11 (C): HA 4.470 4.470 4.421 0.049 RESID 11 (C): H 7.321 7.321 7.853 -0.532 RESID 12 (R): HA 3.851 3.851 4.184 -0.333 RESID 12 (R): H 8.933 8.933 8.601 0.332 RESID 13 (R): HA 3.955 3.955 4.128 -0.173 RESID 13 (R): H 7.755 7.755 7.848 -0.093 RESID 14 (N): HA 4.766 4.766 4.597 0.169 RESID 14 (N): H 7.171 7.171 7.683 -0.512 RESID 15 (H): HA 4.865 4.865 4.988 -0.123 RESID 15 (H): H 7.815 7.815 7.975 -0.160 RESID 16 (K): HA 3.777 3.777 4.314 -0.537 RESID 16 (K): H 8.086 8.086 8.253 -0.167 RESID 17 (K): HA 3.920 3.920 4.200 -0.280 RESID 17 (K): H 8.377 8.377 7.939 0.438 RESID 18 (F): HA 4.268 4.268 4.311 -0.043 RESID 18 (F): H 7.704 7.704 7.630 0.074 N HA C CA CB H RESID 3 (W): ----- -0.368 ----- ----- ----- -0.284 RESID 4 (R): ----- 0.005 ----- ----- ----- 0.471 RESID 5 (C): ----- -0.126 ----- ----- ----- 0.021 RESID 6 (C): ----- -0.113 ----- ----- ----- -0.534 RESID 7 (L): ----- -0.232 ----- ----- ----- -0.143 RESID 8 (I): ----- 0.024 ----- ----- ----- 0.265 RESID 9 (P): ----- -0.225 ----- ----- ----- ----- RESID 10 (A): ----- -0.339 ----- ----- ----- 0.200 RESID 11 (C): ----- 0.049 ----- ----- ----- -0.532 RESID 12 (R): ----- -0.333 ----- ----- ----- 0.332 RESID 13 (R): ----- -0.173 ----- ----- ----- -0.093 RESID 14 (N): ----- 0.169 ----- ----- ----- -0.512 RESID 15 (H): ----- -0.123 ----- ----- ----- -0.160 RESID 16 (K): ----- -0.537 ----- ----- ----- -0.167 RESID 17 (K): ----- -0.280 ----- ----- ----- 0.438 RESID 18 (F): ----- -0.043 ----- ----- ----- 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: 0.236 ppm Count: 17 Average Difference: 0.159 +/- 0.179 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: 0.320 ppm Count: 16 Average Difference: 0.034 +/- 0.329 ppm