For BMRB entry 26040: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.435 -0.272 RESID 2 (L): H 9.299 9.299 7.847 1.452 RESID 3 (N): HA 4.344 4.344 4.305 0.039 RESID 3 (N): H 8.767 8.767 8.960 -0.193 RESID 4 (A): HA 4.154 4.154 4.128 0.026 RESID 4 (A): H 8.288 8.288 8.296 -0.008 RESID 5 (L): HA 4.080 4.080 3.960 0.120 RESID 5 (L): H 7.831 7.831 7.354 0.477 RESID 6 (K): HA 4.041 4.041 4.133 -0.092 RESID 6 (K): H 8.200 8.200 8.281 -0.081 RESID 7 (K): HA 3.986 3.986 4.206 -0.220 RESID 7 (K): H 7.666 7.666 7.989 -0.323 RESID 8 (V): HA 4.179 4.179 4.169 0.010 RESID 8 (V): H 7.933 7.933 7.869 0.064 RESID 9 (F): HA 4.643 4.643 4.567 0.076 RESID 9 (F): H 8.183 8.183 8.064 0.119 RESID 10 (Q): HA 4.165 4.165 4.173 -0.008 RESID 10 (Q): H 8.033 8.033 8.018 0.015 RESID 11 (P): HA 4.643 4.643 4.462 0.181 RESID 12 (I): HA 3.716 3.716 4.158 -0.442 RESID 12 (I): H 7.427 7.427 8.176 -0.749 RESID 13 (H): HA 4.369 4.369 4.101 0.268 RESID 13 (H): H 8.476 8.476 8.463 0.013 RESID 14 (E): HA 3.979 3.979 4.018 -0.039 RESID 14 (E): H 8.395 8.395 7.897 0.498 RESID 15 (A): HA 3.999 3.999 4.096 -0.097 RESID 15 (A): H 7.816 7.816 8.009 -0.193 RESID 16 (I): HA 3.635 3.635 3.519 0.116 RESID 16 (I): H 8.140 8.140 8.210 -0.070 RESID 17 (K): HA 4.157 4.157 4.009 0.148 RESID 17 (K): H 7.767 7.767 7.913 -0.146 RESID 18 (L): HA 3.751 3.751 4.068 -0.317 RESID 18 (L): H 7.827 7.827 7.992 -0.165 RESID 19 (I): HA 3.740 3.740 3.620 0.120 RESID 19 (I): H 8.058 8.058 8.212 -0.154 RESID 20 (N): HA 4.527 4.527 4.451 0.076 RESID 20 (N): H 8.436 8.436 8.484 -0.048 RESID 21 (N): HA 4.603 4.603 4.690 -0.087 RESID 21 (N): H 8.064 8.064 8.265 -0.201 RESID 22 (H): HA 4.322 4.322 4.511 -0.189 RESID 22 (H): H 7.748 7.748 8.223 -0.475 RESID 23 (V): HA 4.092 4.092 3.805 0.287 RESID 23 (V): H 7.573 7.573 8.111 -0.538 N HA C CA CB H RESID 3 (N): ----- 0.039 ----- ----- ----- -0.193 RESID 4 (A): ----- 0.026 ----- ----- ----- -0.008 RESID 5 (L): ----- 0.120 ----- ----- ----- 0.477 RESID 6 (K): ----- -0.092 ----- ----- ----- -0.081 RESID 7 (K): ----- -0.220 ----- ----- ----- -0.323 RESID 8 (V): ----- 0.010 ----- ----- ----- 0.064 RESID 9 (F): ----- 0.076 ----- ----- ----- 0.119 RESID 10 (Q): ----- -0.008 ----- ----- ----- 0.015 RESID 11 (P): ----- 0.181 ----- ----- ----- ----- RESID 12 (I): ----- -0.442 ----- ----- ----- -0.749 RESID 13 (H): ----- 0.268 ----- ----- ----- 0.013 RESID 14 (E): ----- -0.039 ----- ----- ----- 0.498 RESID 15 (A): ----- -0.097 ----- ----- ----- -0.193 RESID 16 (I): ----- 0.116 ----- ----- ----- -0.070 RESID 17 (K): ----- 0.148 ----- ----- ----- -0.146 RESID 18 (L): ----- -0.317 ----- ----- ----- -0.165 RESID 19 (I): ----- 0.120 ----- ----- ----- -0.154 RESID 20 (N): ----- 0.076 ----- ----- ----- -0.048 RESID 21 (N): ----- -0.087 ----- ----- ----- -0.201 RESID 22 (H): ----- -0.189 ----- ----- ----- -0.475 RESID 23 (V): ----- 0.287 ----- ----- ----- -0.538 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 22 Average Difference: 0.013 +/- 0.188 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: 0.436 ppm Count: 21 Average Difference: 0.034 +/- 0.445 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.475 -0.312 RESID 2 (L): H 9.299 9.299 7.887 1.412 RESID 3 (N): HA 4.344 4.344 4.307 0.037 RESID 3 (N): H 8.767 8.767 8.999 -0.232 RESID 4 (A): HA 4.154 4.154 4.185 -0.031 RESID 4 (A): H 8.288 8.288 8.252 0.036 RESID 5 (L): HA 4.080 4.080 3.996 0.084 RESID 5 (L): H 7.831 7.831 7.418 0.413 RESID 6 (K): HA 4.041 4.041 4.159 -0.118 RESID 6 (K): H 8.200 8.200 8.315 -0.115 RESID 7 (K): HA 3.986 3.986 4.274 -0.288 RESID 7 (K): H 7.666 7.666 7.976 -0.310 RESID 8 (V): HA 4.179 4.179 4.314 -0.135 RESID 8 (V): H 7.933 7.933 7.997 -0.064 RESID 9 (F): HA 4.643 4.643 4.080 0.563 RESID 9 (F): H 8.183 8.183 8.128 0.055 RESID 10 (Q): HA 4.165 4.165 4.195 -0.030 RESID 10 (Q): H 8.033 8.033 7.960 0.073 RESID 11 (P): HA 4.643 4.643 4.477 0.166 RESID 12 (I): HA 3.716 3.716 3.904 -0.188 RESID 12 (I): H 7.427 7.427 8.364 -0.937 RESID 13 (H): HA 4.369 4.369 4.088 0.281 RESID 13 (H): H 8.476 8.476 8.384 0.092 RESID 14 (E): HA 3.979 3.979 3.804 0.175 RESID 14 (E): H 8.395 8.395 7.989 0.406 RESID 15 (A): HA 3.999 3.999 4.068 -0.069 RESID 15 (A): H 7.816 7.816 7.404 0.412 RESID 16 (I): HA 3.635 3.635 3.497 0.138 RESID 16 (I): H 8.140 8.140 8.081 0.059 RESID 17 (K): HA 4.157 4.157 3.926 0.231 RESID 17 (K): H 7.767 7.767 7.767 0.000 RESID 18 (L): HA 3.751 3.751 3.987 -0.236 RESID 18 (L): H 7.827 7.827 7.848 -0.021 RESID 19 (I): HA 3.740 3.740 3.574 0.166 RESID 19 (I): H 8.058 8.058 8.311 -0.253 RESID 20 (N): HA 4.527 4.527 4.409 0.118 RESID 20 (N): H 8.436 8.436 8.515 -0.079 RESID 21 (N): HA 4.603 4.603 4.696 -0.093 RESID 21 (N): H 8.064 8.064 8.248 -0.184 RESID 22 (H): HA 4.322 4.322 4.475 -0.153 RESID 22 (H): H 7.748 7.748 8.205 -0.457 RESID 23 (V): HA 4.092 4.092 3.811 0.281 RESID 23 (V): H 7.573 7.573 8.101 -0.528 N HA C CA CB H RESID 3 (N): ----- 0.037 ----- ----- ----- -0.232 RESID 4 (A): ----- -0.031 ----- ----- ----- 0.036 RESID 5 (L): ----- 0.084 ----- ----- ----- 0.413 RESID 6 (K): ----- -0.118 ----- ----- ----- -0.115 RESID 7 (K): ----- -0.288 ----- ----- ----- -0.310 RESID 8 (V): ----- -0.135 ----- ----- ----- -0.064 RESID 9 (F): ----- 0.563 ----- ----- ----- 0.055 RESID 10 (Q): ----- -0.030 ----- ----- ----- 0.073 RESID 11 (P): ----- 0.166 ----- ----- ----- ----- RESID 12 (I): ----- -0.188 ----- ----- ----- -0.937 RESID 13 (H): ----- 0.281 ----- ----- ----- 0.092 RESID 14 (E): ----- 0.175 ----- ----- ----- 0.406 RESID 15 (A): ----- -0.069 ----- ----- ----- 0.412 RESID 16 (I): ----- 0.138 ----- ----- ----- 0.059 RESID 17 (K): ----- 0.231 ----- ----- ----- 0.000 RESID 18 (L): ----- -0.236 ----- ----- ----- -0.021 RESID 19 (I): ----- 0.166 ----- ----- ----- -0.253 RESID 20 (N): ----- 0.118 ----- ----- ----- -0.079 RESID 21 (N): ----- -0.093 ----- ----- ----- -0.184 RESID 22 (H): ----- -0.153 ----- ----- ----- -0.457 RESID 23 (V): ----- 0.281 ----- ----- ----- -0.528 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 22 Average Difference: -0.027 +/- 0.216 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: 0.445 ppm Count: 21 Average Difference: 0.011 +/- 0.456 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.470 -0.307 RESID 2 (L): H 9.299 9.299 7.828 1.471 RESID 3 (N): HA 4.344 4.344 4.314 0.030 RESID 3 (N): H 8.767 8.767 8.948 -0.181 RESID 4 (A): HA 4.154 4.154 4.120 0.034 RESID 4 (A): H 8.288 8.288 8.356 -0.068 RESID 5 (L): HA 4.080 4.080 4.035 0.045 RESID 5 (L): H 7.831 7.831 7.498 0.333 RESID 6 (K): HA 4.041 4.041 4.112 -0.071 RESID 6 (K): H 8.200 8.200 8.178 0.022 RESID 7 (K): HA 3.986 3.986 4.316 -0.330 RESID 7 (K): H 7.666 7.666 7.953 -0.287 RESID 8 (V): HA 4.179 4.179 4.256 -0.077 RESID 8 (V): H 7.933 7.933 7.923 0.010 RESID 9 (F): HA 4.643 4.643 4.474 0.169 RESID 9 (F): H 8.183 8.183 8.064 0.119 RESID 10 (Q): HA 4.165 4.165 4.161 0.004 RESID 10 (Q): H 8.033 8.033 8.300 -0.267 RESID 11 (P): HA 4.643 4.643 4.463 0.180 RESID 12 (I): HA 3.716 3.716 4.054 -0.338 RESID 12 (I): H 7.427 7.427 8.312 -0.885 RESID 13 (H): HA 4.369 4.369 4.139 0.230 RESID 13 (H): H 8.476 8.476 8.510 -0.034 RESID 14 (E): HA 3.979 3.979 3.934 0.045 RESID 14 (E): H 8.395 8.395 7.761 0.634 RESID 15 (A): HA 3.999 3.999 4.094 -0.095 RESID 15 (A): H 7.816 7.816 8.116 -0.300 RESID 16 (I): HA 3.635 3.635 3.544 0.091 RESID 16 (I): H 8.140 8.140 8.232 -0.092 RESID 17 (K): HA 4.157 4.157 4.062 0.095 RESID 17 (K): H 7.767 7.767 8.196 -0.429 RESID 18 (L): HA 3.751 3.751 3.993 -0.242 RESID 18 (L): H 7.827 7.827 8.039 -0.212 RESID 19 (I): HA 3.740 3.740 3.789 -0.049 RESID 19 (I): H 8.058 8.058 8.179 -0.121 RESID 20 (N): HA 4.527 4.527 4.449 0.078 RESID 20 (N): H 8.436 8.436 8.590 -0.154 RESID 21 (N): HA 4.603 4.603 4.794 -0.191 RESID 21 (N): H 8.064 8.064 8.294 -0.230 RESID 22 (H): HA 4.322 4.322 4.493 -0.171 RESID 22 (H): H 7.748 7.748 8.068 -0.320 RESID 23 (V): HA 4.092 4.092 3.741 0.351 RESID 23 (V): H 7.573 7.573 8.106 -0.533 N HA C CA CB H RESID 3 (N): ----- 0.030 ----- ----- ----- -0.181 RESID 4 (A): ----- 0.034 ----- ----- ----- -0.068 RESID 5 (L): ----- 0.045 ----- ----- ----- 0.333 RESID 6 (K): ----- -0.071 ----- ----- ----- 0.022 RESID 7 (K): ----- -0.330 ----- ----- ----- -0.287 RESID 8 (V): ----- -0.077 ----- ----- ----- 0.010 RESID 9 (F): ----- 0.169 ----- ----- ----- 0.119 RESID 10 (Q): ----- 0.004 ----- ----- ----- -0.267 RESID 11 (P): ----- 0.180 ----- ----- ----- ----- RESID 12 (I): ----- -0.338 ----- ----- ----- -0.885 RESID 13 (H): ----- 0.230 ----- ----- ----- -0.034 RESID 14 (E): ----- 0.045 ----- ----- ----- 0.634 RESID 15 (A): ----- -0.095 ----- ----- ----- -0.300 RESID 16 (I): ----- 0.091 ----- ----- ----- -0.092 RESID 17 (K): ----- 0.095 ----- ----- ----- -0.429 RESID 18 (L): ----- -0.242 ----- ----- ----- -0.212 RESID 19 (I): ----- -0.049 ----- ----- ----- -0.121 RESID 20 (N): ----- 0.078 ----- ----- ----- -0.154 RESID 21 (N): ----- -0.191 ----- ----- ----- -0.230 RESID 22 (H): ----- -0.171 ----- ----- ----- -0.320 RESID 23 (V): ----- 0.351 ----- ----- ----- -0.533 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 22 Average Difference: 0.024 +/- 0.185 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: 0.461 ppm Count: 21 Average Difference: 0.073 +/- 0.467 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.473 -0.310 RESID 2 (L): H 9.299 9.299 7.830 1.469 RESID 3 (N): HA 4.344 4.344 4.320 0.024 RESID 3 (N): H 8.767 8.767 8.935 -0.168 RESID 4 (A): HA 4.154 4.154 4.134 0.020 RESID 4 (A): H 8.288 8.288 8.313 -0.025 RESID 5 (L): HA 4.080 4.080 4.070 0.010 RESID 5 (L): H 7.831 7.831 7.545 0.286 RESID 6 (K): HA 4.041 4.041 4.102 -0.061 RESID 6 (K): H 8.200 8.200 8.177 0.023 RESID 7 (K): HA 3.986 3.986 4.269 -0.283 RESID 7 (K): H 7.666 7.666 7.947 -0.281 RESID 8 (V): HA 4.179 4.179 4.202 -0.023 RESID 8 (V): H 7.933 7.933 7.916 0.017 RESID 9 (F): HA 4.643 4.643 4.466 0.177 RESID 9 (F): H 8.183 8.183 8.057 0.126 RESID 10 (Q): HA 4.165 4.165 4.123 0.042 RESID 10 (Q): H 8.033 8.033 8.265 -0.232 RESID 11 (P): HA 4.643 4.643 4.427 0.216 RESID 12 (I): HA 3.716 3.716 4.075 -0.359 RESID 12 (I): H 7.427 7.427 8.435 -1.008 RESID 13 (H): HA 4.369 4.369 4.158 0.211 RESID 13 (H): H 8.476 8.476 8.631 -0.155 RESID 14 (E): HA 3.979 3.979 3.969 0.010 RESID 14 (E): H 8.395 8.395 7.786 0.609 RESID 15 (A): HA 3.999 3.999 4.097 -0.098 RESID 15 (A): H 7.816 7.816 8.106 -0.290 RESID 16 (I): HA 3.635 3.635 3.539 0.096 RESID 16 (I): H 8.140 8.140 8.238 -0.098 RESID 17 (K): HA 4.157 4.157 3.968 0.189 RESID 17 (K): H 7.767 7.767 7.920 -0.153 RESID 18 (L): HA 3.751 3.751 3.964 -0.213 RESID 18 (L): H 7.827 7.827 8.035 -0.208 RESID 19 (I): HA 3.740 3.740 3.639 0.101 RESID 19 (I): H 8.058 8.058 8.168 -0.110 RESID 20 (N): HA 4.527 4.527 4.471 0.056 RESID 20 (N): H 8.436 8.436 8.467 -0.031 RESID 21 (N): HA 4.603 4.603 4.673 -0.070 RESID 21 (N): H 8.064 8.064 8.217 -0.153 RESID 22 (H): HA 4.322 4.322 4.531 -0.209 RESID 22 (H): H 7.748 7.748 8.108 -0.360 RESID 23 (V): HA 4.092 4.092 3.756 0.336 RESID 23 (V): H 7.573 7.573 8.046 -0.473 N HA C CA CB H RESID 3 (N): ----- 0.024 ----- ----- ----- -0.168 RESID 4 (A): ----- 0.020 ----- ----- ----- -0.025 RESID 5 (L): ----- 0.010 ----- ----- ----- 0.286 RESID 6 (K): ----- -0.061 ----- ----- ----- 0.023 RESID 7 (K): ----- -0.283 ----- ----- ----- -0.281 RESID 8 (V): ----- -0.023 ----- ----- ----- 0.017 RESID 9 (F): ----- 0.177 ----- ----- ----- 0.126 RESID 10 (Q): ----- 0.042 ----- ----- ----- -0.232 RESID 11 (P): ----- 0.216 ----- ----- ----- ----- RESID 12 (I): ----- -0.359 ----- ----- ----- -1.008 RESID 13 (H): ----- 0.211 ----- ----- ----- -0.155 RESID 14 (E): ----- 0.010 ----- ----- ----- 0.609 RESID 15 (A): ----- -0.098 ----- ----- ----- -0.290 RESID 16 (I): ----- 0.096 ----- ----- ----- -0.098 RESID 17 (K): ----- 0.189 ----- ----- ----- -0.153 RESID 18 (L): ----- -0.213 ----- ----- ----- -0.208 RESID 19 (I): ----- 0.101 ----- ----- ----- -0.110 RESID 20 (N): ----- 0.056 ----- ----- ----- -0.031 RESID 21 (N): ----- -0.070 ----- ----- ----- -0.153 RESID 22 (H): ----- -0.209 ----- ----- ----- -0.360 RESID 23 (V): ----- 0.336 ----- ----- ----- -0.473 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 22 Average Difference: 0.006 +/- 0.184 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: 0.457 ppm Count: 21 Average Difference: 0.058 +/- 0.464 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.403 -0.240 RESID 2 (L): H 9.299 9.299 7.848 1.451 RESID 3 (N): HA 4.344 4.344 4.264 0.080 RESID 3 (N): H 8.767 8.767 8.833 -0.066 RESID 4 (A): HA 4.154 4.154 4.094 0.060 RESID 4 (A): H 8.288 8.288 8.259 0.029 RESID 5 (L): HA 4.080 4.080 3.951 0.129 RESID 5 (L): H 7.831 7.831 8.047 -0.216 RESID 6 (K): HA 4.041 4.041 4.092 -0.051 RESID 6 (K): H 8.200 8.200 8.124 0.076 RESID 7 (K): HA 3.986 3.986 4.267 -0.281 RESID 7 (K): H 7.666 7.666 7.964 -0.298 RESID 8 (V): HA 4.179 4.179 4.197 -0.018 RESID 8 (V): H 7.933 7.933 8.092 -0.159 RESID 9 (F): HA 4.643 4.643 4.522 0.121 RESID 9 (F): H 8.183 8.183 8.115 0.068 RESID 10 (Q): HA 4.165 4.165 4.210 -0.045 RESID 10 (Q): H 8.033 8.033 8.227 -0.194 RESID 11 (P): HA 4.643 4.643 4.516 0.128 RESID 12 (I): HA 3.716 3.716 4.136 -0.420 RESID 12 (I): H 7.427 7.427 8.171 -0.744 RESID 13 (H): HA 4.369 4.369 4.103 0.266 RESID 13 (H): H 8.476 8.476 8.481 -0.005 RESID 14 (E): HA 3.979 3.979 3.944 0.035 RESID 14 (E): H 8.395 8.395 8.029 0.366 RESID 15 (A): HA 3.999 3.999 4.113 -0.114 RESID 15 (A): H 7.816 7.816 7.320 0.496 RESID 16 (I): HA 3.635 3.635 3.535 0.100 RESID 16 (I): H 8.140 8.140 8.237 -0.097 RESID 17 (K): HA 4.157 4.157 4.065 0.092 RESID 17 (K): H 7.767 7.767 8.106 -0.339 RESID 18 (L): HA 3.751 3.751 3.965 -0.214 RESID 18 (L): H 7.827 7.827 7.939 -0.112 RESID 19 (I): HA 3.740 3.740 3.769 -0.029 RESID 19 (I): H 8.058 8.058 8.197 -0.139 RESID 20 (N): HA 4.527 4.527 4.405 0.122 RESID 20 (N): H 8.436 8.436 8.508 -0.072 RESID 21 (N): HA 4.603 4.603 4.707 -0.104 RESID 21 (N): H 8.064 8.064 8.404 -0.340 RESID 22 (H): HA 4.322 4.322 4.462 -0.140 RESID 22 (H): H 7.748 7.748 8.233 -0.485 RESID 23 (V): HA 4.092 4.092 3.813 0.279 RESID 23 (V): H 7.573 7.573 8.115 -0.542 N HA C CA CB H RESID 3 (N): ----- 0.080 ----- ----- ----- -0.066 RESID 4 (A): ----- 0.060 ----- ----- ----- 0.029 RESID 5 (L): ----- 0.129 ----- ----- ----- -0.216 RESID 6 (K): ----- -0.051 ----- ----- ----- 0.076 RESID 7 (K): ----- -0.281 ----- ----- ----- -0.298 RESID 8 (V): ----- -0.018 ----- ----- ----- -0.159 RESID 9 (F): ----- 0.121 ----- ----- ----- 0.068 RESID 10 (Q): ----- -0.045 ----- ----- ----- -0.194 RESID 11 (P): ----- 0.128 ----- ----- ----- ----- RESID 12 (I): ----- -0.420 ----- ----- ----- -0.744 RESID 13 (H): ----- 0.266 ----- ----- ----- -0.005 RESID 14 (E): ----- 0.035 ----- ----- ----- 0.366 RESID 15 (A): ----- -0.114 ----- ----- ----- 0.496 RESID 16 (I): ----- 0.100 ----- ----- ----- -0.097 RESID 17 (K): ----- 0.092 ----- ----- ----- -0.339 RESID 18 (L): ----- -0.214 ----- ----- ----- -0.112 RESID 19 (I): ----- -0.029 ----- ----- ----- -0.139 RESID 20 (N): ----- 0.122 ----- ----- ----- -0.072 RESID 21 (N): ----- -0.104 ----- ----- ----- -0.340 RESID 22 (H): ----- -0.140 ----- ----- ----- -0.485 RESID 23 (V): ----- 0.279 ----- ----- ----- -0.542 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 22 Average Difference: 0.011 +/- 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: 0.440 ppm Count: 21 Average Difference: 0.063 +/- 0.446 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.435 -0.272 RESID 2 (L): H 9.299 9.299 7.872 1.427 RESID 3 (N): HA 4.344 4.344 4.289 0.055 RESID 3 (N): H 8.767 8.767 8.971 -0.204 RESID 4 (A): HA 4.154 4.154 4.155 -0.001 RESID 4 (A): H 8.288 8.288 8.283 0.005 RESID 5 (L): HA 4.080 4.080 4.069 0.011 RESID 5 (L): H 7.831 7.831 7.400 0.431 RESID 6 (K): HA 4.041 4.041 4.147 -0.106 RESID 6 (K): H 8.200 8.200 8.277 -0.077 RESID 7 (K): HA 3.986 3.986 4.227 -0.241 RESID 7 (K): H 7.666 7.666 7.991 -0.325 RESID 8 (V): HA 4.179 4.179 4.145 0.034 RESID 8 (V): H 7.933 7.933 8.066 -0.133 RESID 9 (F): HA 4.643 4.643 4.167 0.476 RESID 9 (F): H 8.183 8.183 8.070 0.113 RESID 10 (Q): HA 4.165 4.165 4.136 0.029 RESID 10 (Q): H 8.033 8.033 8.101 -0.068 RESID 11 (P): HA 4.643 4.643 4.424 0.219 RESID 12 (I): HA 3.716 3.716 4.018 -0.302 RESID 12 (I): H 7.427 7.427 8.416 -0.989 RESID 13 (H): HA 4.369 4.369 4.143 0.226 RESID 13 (H): H 8.476 8.476 8.637 -0.162 RESID 14 (E): HA 3.979 3.979 3.968 0.011 RESID 14 (E): H 8.395 8.395 7.775 0.620 RESID 15 (A): HA 3.999 3.999 4.093 -0.094 RESID 15 (A): H 7.816 7.816 8.093 -0.277 RESID 16 (I): HA 3.635 3.635 3.500 0.135 RESID 16 (I): H 8.140 8.140 8.209 -0.069 RESID 17 (K): HA 4.157 4.157 3.984 0.173 RESID 17 (K): H 7.767 7.767 8.010 -0.243 RESID 18 (L): HA 3.751 3.751 3.957 -0.206 RESID 18 (L): H 7.827 7.827 7.914 -0.087 RESID 19 (I): HA 3.740 3.740 3.660 0.080 RESID 19 (I): H 8.058 8.058 8.152 -0.094 RESID 20 (N): HA 4.527 4.527 4.429 0.098 RESID 20 (N): H 8.436 8.436 8.439 -0.003 RESID 21 (N): HA 4.603 4.603 4.654 -0.051 RESID 21 (N): H 8.064 8.064 8.290 -0.226 RESID 22 (H): HA 4.322 4.322 4.463 -0.141 RESID 22 (H): H 7.748 7.748 8.066 -0.318 RESID 23 (V): HA 4.092 4.092 3.829 0.263 RESID 23 (V): H 7.573 7.573 8.119 -0.546 N HA C CA CB H RESID 3 (N): ----- 0.055 ----- ----- ----- -0.204 RESID 4 (A): ----- -0.001 ----- ----- ----- 0.005 RESID 5 (L): ----- 0.011 ----- ----- ----- 0.431 RESID 6 (K): ----- -0.106 ----- ----- ----- -0.077 RESID 7 (K): ----- -0.241 ----- ----- ----- -0.325 RESID 8 (V): ----- 0.034 ----- ----- ----- -0.133 RESID 9 (F): ----- 0.476 ----- ----- ----- 0.113 RESID 10 (Q): ----- 0.029 ----- ----- ----- -0.068 RESID 11 (P): ----- 0.219 ----- ----- ----- ----- RESID 12 (I): ----- -0.302 ----- ----- ----- -0.989 RESID 13 (H): ----- 0.226 ----- ----- ----- -0.162 RESID 14 (E): ----- 0.011 ----- ----- ----- 0.620 RESID 15 (A): ----- -0.094 ----- ----- ----- -0.277 RESID 16 (I): ----- 0.135 ----- ----- ----- -0.069 RESID 17 (K): ----- 0.173 ----- ----- ----- -0.243 RESID 18 (L): ----- -0.206 ----- ----- ----- -0.087 RESID 19 (I): ----- 0.080 ----- ----- ----- -0.094 RESID 20 (N): ----- 0.098 ----- ----- ----- -0.003 RESID 21 (N): ----- -0.051 ----- ----- ----- -0.226 RESID 22 (H): ----- -0.141 ----- ----- ----- -0.318 RESID 23 (V): ----- 0.263 ----- ----- ----- -0.546 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 22 Average Difference: -0.018 +/- 0.191 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: 0.458 ppm Count: 21 Average Difference: 0.058 +/- 0.466 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.468 -0.305 RESID 2 (L): H 9.299 9.299 7.842 1.457 RESID 3 (N): HA 4.344 4.344 4.330 0.014 RESID 3 (N): H 8.767 8.767 8.966 -0.199 RESID 4 (A): HA 4.154 4.154 4.158 -0.004 RESID 4 (A): H 8.288 8.288 8.357 -0.069 RESID 5 (L): HA 4.080 4.080 3.990 0.090 RESID 5 (L): H 7.831 7.831 7.435 0.396 RESID 6 (K): HA 4.041 4.041 4.100 -0.059 RESID 6 (K): H 8.200 8.200 8.236 -0.036 RESID 7 (K): HA 3.986 3.986 4.242 -0.256 RESID 7 (K): H 7.666 7.666 7.961 -0.295 RESID 8 (V): HA 4.179 4.179 4.318 -0.139 RESID 8 (V): H 7.933 7.933 8.045 -0.112 RESID 9 (F): HA 4.643 4.643 4.510 0.133 RESID 9 (F): H 8.183 8.183 8.104 0.079 RESID 10 (Q): HA 4.165 4.165 4.134 0.031 RESID 10 (Q): H 8.033 8.033 8.013 0.020 RESID 11 (P): HA 4.643 4.643 4.340 0.303 RESID 12 (I): HA 3.716 3.716 4.035 -0.319 RESID 12 (I): H 7.427 7.427 8.195 -0.768 RESID 13 (H): HA 4.369 4.369 4.147 0.222 RESID 13 (H): H 8.476 8.476 8.248 0.228 RESID 14 (E): HA 3.979 3.979 4.002 -0.023 RESID 14 (E): H 8.395 8.395 7.840 0.555 RESID 15 (A): HA 3.999 3.999 4.102 -0.103 RESID 15 (A): H 7.816 7.816 8.031 -0.215 RESID 16 (I): HA 3.635 3.635 3.590 0.045 RESID 16 (I): H 8.140 8.140 8.176 -0.036 RESID 17 (K): HA 4.157 4.157 3.970 0.187 RESID 17 (K): H 7.767 7.767 8.017 -0.250 RESID 18 (L): HA 3.751 3.751 4.071 -0.320 RESID 18 (L): H 7.827 7.827 7.946 -0.118 RESID 19 (I): HA 3.740 3.740 3.622 0.118 RESID 19 (I): H 8.058 8.058 8.299 -0.241 RESID 20 (N): HA 4.527 4.527 4.453 0.074 RESID 20 (N): H 8.436 8.436 8.596 -0.160 RESID 21 (N): HA 4.603 4.603 4.722 -0.119 RESID 21 (N): H 8.064 8.064 8.315 -0.251 RESID 22 (H): HA 4.322 4.322 4.355 -0.033 RESID 22 (H): H 7.748 7.748 8.263 -0.515 RESID 23 (V): HA 4.092 4.092 3.884 0.208 RESID 23 (V): H 7.573 7.573 8.073 -0.500 N HA C CA CB H RESID 3 (N): ----- 0.014 ----- ----- ----- -0.199 RESID 4 (A): ----- -0.004 ----- ----- ----- -0.069 RESID 5 (L): ----- 0.090 ----- ----- ----- 0.396 RESID 6 (K): ----- -0.059 ----- ----- ----- -0.036 RESID 7 (K): ----- -0.256 ----- ----- ----- -0.295 RESID 8 (V): ----- -0.139 ----- ----- ----- -0.112 RESID 9 (F): ----- 0.133 ----- ----- ----- 0.079 RESID 10 (Q): ----- 0.031 ----- ----- ----- 0.020 RESID 11 (P): ----- 0.303 ----- ----- ----- ----- RESID 12 (I): ----- -0.319 ----- ----- ----- -0.768 RESID 13 (H): ----- 0.222 ----- ----- ----- 0.228 RESID 14 (E): ----- -0.023 ----- ----- ----- 0.555 RESID 15 (A): ----- -0.103 ----- ----- ----- -0.215 RESID 16 (I): ----- 0.045 ----- ----- ----- -0.036 RESID 17 (K): ----- 0.187 ----- ----- ----- -0.250 RESID 18 (L): ----- -0.320 ----- ----- ----- -0.118 RESID 19 (I): ----- 0.118 ----- ----- ----- -0.241 RESID 20 (N): ----- 0.074 ----- ----- ----- -0.160 RESID 21 (N): ----- -0.119 ----- ----- ----- -0.251 RESID 22 (H): ----- -0.033 ----- ----- ----- -0.515 RESID 23 (V): ----- 0.208 ----- ----- ----- -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: 0.176 ppm Count: 22 Average Difference: 0.012 +/- 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: 0.446 ppm Count: 21 Average Difference: 0.049 +/- 0.454 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.504 -0.341 RESID 2 (L): H 9.299 9.299 7.930 1.369 RESID 3 (N): HA 4.344 4.344 4.281 0.063 RESID 3 (N): H 8.767 8.767 8.985 -0.218 RESID 4 (A): HA 4.154 4.154 4.168 -0.014 RESID 4 (A): H 8.288 8.288 8.233 0.055 RESID 5 (L): HA 4.080 4.080 3.962 0.118 RESID 5 (L): H 7.831 7.831 7.578 0.253 RESID 6 (K): HA 4.041 4.041 4.137 -0.096 RESID 6 (K): H 8.200 8.200 8.281 -0.081 RESID 7 (K): HA 3.986 3.986 4.233 -0.247 RESID 7 (K): H 7.666 7.666 7.939 -0.273 RESID 8 (V): HA 4.179 4.179 4.233 -0.054 RESID 8 (V): H 7.933 7.933 7.951 -0.018 RESID 9 (F): HA 4.643 4.643 4.735 -0.092 RESID 9 (F): H 8.183 8.183 8.055 0.128 RESID 10 (Q): HA 4.165 4.165 4.193 -0.028 RESID 10 (Q): H 8.033 8.033 8.011 0.022 RESID 11 (P): HA 4.643 4.643 4.479 0.164 RESID 12 (I): HA 3.716 3.716 3.998 -0.282 RESID 12 (I): H 7.427 7.427 8.357 -0.930 RESID 13 (H): HA 4.369 4.369 4.093 0.276 RESID 13 (H): H 8.476 8.476 8.477 -0.001 RESID 14 (E): HA 3.979 3.979 3.819 0.160 RESID 14 (E): H 8.395 8.395 8.126 0.269 RESID 15 (A): HA 3.999 3.999 4.078 -0.079 RESID 15 (A): H 7.816 7.816 7.423 0.393 RESID 16 (I): HA 3.635 3.635 3.509 0.126 RESID 16 (I): H 8.140 8.140 8.189 -0.049 RESID 17 (K): HA 4.157 4.157 3.970 0.187 RESID 17 (K): H 7.767 7.767 7.876 -0.109 RESID 18 (L): HA 3.751 3.751 3.905 -0.154 RESID 18 (L): H 7.827 7.827 7.811 0.016 RESID 19 (I): HA 3.740 3.740 3.660 0.080 RESID 19 (I): H 8.058 8.058 8.184 -0.126 RESID 20 (N): HA 4.527 4.527 4.457 0.070 RESID 20 (N): H 8.436 8.436 8.386 0.050 RESID 21 (N): HA 4.603 4.603 4.648 -0.045 RESID 21 (N): H 8.064 8.064 8.420 -0.356 RESID 22 (H): HA 4.322 4.322 4.474 -0.152 RESID 22 (H): H 7.748 7.748 8.098 -0.350 RESID 23 (V): HA 4.092 4.092 3.879 0.213 RESID 23 (V): H 7.573 7.573 8.085 -0.512 N HA C CA CB H RESID 3 (N): ----- 0.063 ----- ----- ----- -0.218 RESID 4 (A): ----- -0.014 ----- ----- ----- 0.055 RESID 5 (L): ----- 0.118 ----- ----- ----- 0.253 RESID 6 (K): ----- -0.096 ----- ----- ----- -0.081 RESID 7 (K): ----- -0.247 ----- ----- ----- -0.273 RESID 8 (V): ----- -0.054 ----- ----- ----- -0.018 RESID 9 (F): ----- -0.092 ----- ----- ----- 0.128 RESID 10 (Q): ----- -0.028 ----- ----- ----- 0.022 RESID 11 (P): ----- 0.164 ----- ----- ----- ----- RESID 12 (I): ----- -0.282 ----- ----- ----- -0.930 RESID 13 (H): ----- 0.276 ----- ----- ----- -0.001 RESID 14 (E): ----- 0.160 ----- ----- ----- 0.269 RESID 15 (A): ----- -0.079 ----- ----- ----- 0.393 RESID 16 (I): ----- 0.126 ----- ----- ----- -0.049 RESID 17 (K): ----- 0.187 ----- ----- ----- -0.109 RESID 18 (L): ----- -0.154 ----- ----- ----- 0.016 RESID 19 (I): ----- 0.080 ----- ----- ----- -0.126 RESID 20 (N): ----- 0.070 ----- ----- ----- 0.050 RESID 21 (N): ----- -0.045 ----- ----- ----- -0.356 RESID 22 (H): ----- -0.152 ----- ----- ----- -0.350 RESID 23 (V): ----- 0.213 ----- ----- ----- -0.512 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 22 Average Difference: 0.006 +/- 0.167 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: 0.421 ppm Count: 21 Average Difference: 0.022 +/- 0.431 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.537 -0.374 RESID 2 (L): H 9.299 9.299 7.868 1.431 RESID 3 (N): HA 4.344 4.344 4.337 0.007 RESID 3 (N): H 8.767 8.767 9.007 -0.240 RESID 4 (A): HA 4.154 4.154 4.179 -0.025 RESID 4 (A): H 8.288 8.288 8.338 -0.050 RESID 5 (L): HA 4.080 4.080 3.992 0.088 RESID 5 (L): H 7.831 7.831 7.481 0.350 RESID 6 (K): HA 4.041 4.041 4.136 -0.095 RESID 6 (K): H 8.200 8.200 8.300 -0.100 RESID 7 (K): HA 3.986 3.986 4.218 -0.232 RESID 7 (K): H 7.666 7.666 7.893 -0.227 RESID 8 (V): HA 4.179 4.179 4.300 -0.121 RESID 8 (V): H 7.933 7.933 7.935 -0.002 RESID 9 (F): HA 4.643 4.643 4.108 0.535 RESID 9 (F): H 8.183 8.183 8.100 0.083 RESID 10 (Q): HA 4.165 4.165 4.184 -0.019 RESID 10 (Q): H 8.033 8.033 7.979 0.054 RESID 11 (P): HA 4.643 4.643 4.463 0.180 RESID 12 (I): HA 3.716 3.716 3.943 -0.227 RESID 12 (I): H 7.427 7.427 8.409 -0.982 RESID 13 (H): HA 4.369 4.369 4.104 0.265 RESID 13 (H): H 8.476 8.476 8.454 0.021 RESID 14 (E): HA 3.979 3.979 3.958 0.021 RESID 14 (E): H 8.395 8.395 8.166 0.229 RESID 15 (A): HA 3.999 3.999 4.079 -0.080 RESID 15 (A): H 7.816 7.816 7.406 0.410 RESID 16 (I): HA 3.635 3.635 3.525 0.110 RESID 16 (I): H 8.140 8.140 8.207 -0.067 RESID 17 (K): HA 4.157 4.157 3.898 0.259 RESID 17 (K): H 7.767 7.767 7.721 0.046 RESID 18 (L): HA 3.751 3.751 4.010 -0.259 RESID 18 (L): H 7.827 7.827 7.956 -0.129 RESID 19 (I): HA 3.740 3.740 3.683 0.057 RESID 19 (I): H 8.058 8.058 8.394 -0.336 RESID 20 (N): HA 4.527 4.527 4.386 0.141 RESID 20 (N): H 8.436 8.436 8.817 -0.381 RESID 21 (N): HA 4.603 4.603 4.643 -0.040 RESID 21 (N): H 8.064 8.064 8.415 -0.351 RESID 22 (H): HA 4.322 4.322 4.449 -0.127 RESID 22 (H): H 7.748 7.748 7.949 -0.201 RESID 23 (V): HA 4.092 4.092 3.728 0.364 RESID 23 (V): H 7.573 7.573 8.608 -1.035 N HA C CA CB H RESID 3 (N): ----- 0.007 ----- ----- ----- -0.240 RESID 4 (A): ----- -0.025 ----- ----- ----- -0.050 RESID 5 (L): ----- 0.088 ----- ----- ----- 0.350 RESID 6 (K): ----- -0.095 ----- ----- ----- -0.100 RESID 7 (K): ----- -0.232 ----- ----- ----- -0.227 RESID 8 (V): ----- -0.121 ----- ----- ----- -0.002 RESID 9 (F): ----- 0.535 ----- ----- ----- 0.083 RESID 10 (Q): ----- -0.019 ----- ----- ----- 0.054 RESID 11 (P): ----- 0.180 ----- ----- ----- ----- RESID 12 (I): ----- -0.227 ----- ----- ----- -0.982 RESID 13 (H): ----- 0.265 ----- ----- ----- 0.021 RESID 14 (E): ----- 0.021 ----- ----- ----- 0.229 RESID 15 (A): ----- -0.080 ----- ----- ----- 0.410 RESID 16 (I): ----- 0.110 ----- ----- ----- -0.067 RESID 17 (K): ----- 0.259 ----- ----- ----- 0.046 RESID 18 (L): ----- -0.259 ----- ----- ----- -0.129 RESID 19 (I): ----- 0.057 ----- ----- ----- -0.336 RESID 20 (N): ----- 0.141 ----- ----- ----- -0.381 RESID 21 (N): ----- -0.040 ----- ----- ----- -0.351 RESID 22 (H): ----- -0.127 ----- ----- ----- -0.201 RESID 23 (V): ----- 0.364 ----- ----- ----- -1.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 22 Average Difference: -0.019 +/- 0.217 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: 0.488 ppm Count: 21 Average Difference: 0.070 +/- 0.495 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.465 -0.302 RESID 2 (L): H 9.299 9.299 7.839 1.460 RESID 3 (N): HA 4.344 4.344 4.313 0.031 RESID 3 (N): H 8.767 8.767 8.946 -0.179 RESID 4 (A): HA 4.154 4.154 4.110 0.044 RESID 4 (A): H 8.288 8.288 8.311 -0.023 RESID 5 (L): HA 4.080 4.080 3.980 0.100 RESID 5 (L): H 7.831 7.831 7.556 0.275 RESID 6 (K): HA 4.041 4.041 4.091 -0.050 RESID 6 (K): H 8.200 8.200 8.181 0.019 RESID 7 (K): HA 3.986 3.986 4.280 -0.294 RESID 7 (K): H 7.666 7.666 7.982 -0.316 RESID 8 (V): HA 4.179 4.179 4.230 -0.051 RESID 8 (V): H 7.933 7.933 7.971 -0.038 RESID 9 (F): HA 4.643 4.643 4.460 0.183 RESID 9 (F): H 8.183 8.183 8.164 0.019 RESID 10 (Q): HA 4.165 4.165 4.199 -0.034 RESID 10 (Q): H 8.033 8.033 8.282 -0.249 RESID 11 (P): HA 4.643 4.643 4.520 0.123 RESID 12 (I): HA 3.716 3.716 4.004 -0.288 RESID 12 (I): H 7.427 7.427 8.284 -0.857 RESID 13 (H): HA 4.369 4.369 4.133 0.236 RESID 13 (H): H 8.476 8.476 8.464 0.012 RESID 14 (E): HA 3.979 3.979 3.953 0.026 RESID 14 (E): H 8.395 8.395 7.757 0.638 RESID 15 (A): HA 3.999 3.999 4.079 -0.080 RESID 15 (A): H 7.816 7.816 8.122 -0.306 RESID 16 (I): HA 3.635 3.635 3.508 0.127 RESID 16 (I): H 8.140 8.140 8.199 -0.059 RESID 17 (K): HA 4.157 4.157 4.061 0.096 RESID 17 (K): H 7.767 7.767 8.261 -0.494 RESID 18 (L): HA 3.751 3.751 4.085 -0.334 RESID 18 (L): H 7.827 7.827 7.986 -0.159 RESID 19 (I): HA 3.740 3.740 3.572 0.168 RESID 19 (I): H 8.058 8.058 8.250 -0.192 RESID 20 (N): HA 4.527 4.527 4.358 0.169 RESID 20 (N): H 8.436 8.436 8.606 -0.170 RESID 21 (N): HA 4.603 4.603 4.650 -0.047 RESID 21 (N): H 8.064 8.064 8.239 -0.175 RESID 22 (H): HA 4.322 4.322 4.472 -0.150 RESID 22 (H): H 7.748 7.748 8.046 -0.298 RESID 23 (V): HA 4.092 4.092 3.824 0.268 RESID 23 (V): H 7.573 7.573 8.569 -0.996 N HA C CA CB H RESID 3 (N): ----- 0.031 ----- ----- ----- -0.179 RESID 4 (A): ----- 0.044 ----- ----- ----- -0.023 RESID 5 (L): ----- 0.100 ----- ----- ----- 0.275 RESID 6 (K): ----- -0.050 ----- ----- ----- 0.019 RESID 7 (K): ----- -0.294 ----- ----- ----- -0.316 RESID 8 (V): ----- -0.051 ----- ----- ----- -0.038 RESID 9 (F): ----- 0.183 ----- ----- ----- 0.019 RESID 10 (Q): ----- -0.034 ----- ----- ----- -0.249 RESID 11 (P): ----- 0.123 ----- ----- ----- ----- RESID 12 (I): ----- -0.288 ----- ----- ----- -0.857 RESID 13 (H): ----- 0.236 ----- ----- ----- 0.012 RESID 14 (E): ----- 0.026 ----- ----- ----- 0.638 RESID 15 (A): ----- -0.080 ----- ----- ----- -0.306 RESID 16 (I): ----- 0.127 ----- ----- ----- -0.059 RESID 17 (K): ----- 0.096 ----- ----- ----- -0.494 RESID 18 (L): ----- -0.334 ----- ----- ----- -0.159 RESID 19 (I): ----- 0.168 ----- ----- ----- -0.192 RESID 20 (N): ----- 0.169 ----- ----- ----- -0.170 RESID 21 (N): ----- -0.047 ----- ----- ----- -0.175 RESID 22 (H): ----- -0.150 ----- ----- ----- -0.298 RESID 23 (V): ----- 0.268 ----- ----- ----- -0.996 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 22 Average Difference: 0.003 +/- 0.180 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: 0.492 ppm Count: 21 Average Difference: 0.099 +/- 0.494 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.516 -0.353 RESID 2 (L): H 9.299 9.299 7.860 1.439 RESID 3 (N): HA 4.344 4.344 4.341 0.003 RESID 3 (N): H 8.767 8.767 8.992 -0.225 RESID 4 (A): HA 4.154 4.154 4.178 -0.024 RESID 4 (A): H 8.288 8.288 8.303 -0.015 RESID 5 (L): HA 4.080 4.080 3.990 0.090 RESID 5 (L): H 7.831 7.831 7.463 0.368 RESID 6 (K): HA 4.041 4.041 4.134 -0.093 RESID 6 (K): H 8.200 8.200 8.296 -0.096 RESID 7 (K): HA 3.986 3.986 4.228 -0.241 RESID 7 (K): H 7.666 7.666 7.913 -0.247 RESID 8 (V): HA 4.179 4.179 4.288 -0.109 RESID 8 (V): H 7.933 7.933 7.857 0.076 RESID 9 (F): HA 4.643 4.643 4.084 0.559 RESID 9 (F): H 8.183 8.183 8.021 0.162 RESID 10 (Q): HA 4.165 4.165 4.158 0.007 RESID 10 (Q): H 8.033 8.033 7.915 0.118 RESID 11 (P): HA 4.643 4.643 4.277 0.366 RESID 12 (I): HA 3.716 3.716 3.885 -0.169 RESID 12 (I): H 7.427 7.427 8.262 -0.835 RESID 13 (H): HA 4.369 4.369 4.144 0.225 RESID 13 (H): H 8.476 8.476 8.022 0.454 RESID 14 (E): HA 3.979 3.979 4.026 -0.047 RESID 14 (E): H 8.395 8.395 7.892 0.503 RESID 15 (A): HA 3.999 3.999 4.076 -0.077 RESID 15 (A): H 7.816 7.816 7.999 -0.183 RESID 16 (I): HA 3.635 3.635 3.554 0.081 RESID 16 (I): H 8.140 8.140 8.163 -0.023 RESID 17 (K): HA 4.157 4.157 3.986 0.171 RESID 17 (K): H 7.767 7.767 7.925 -0.158 RESID 18 (L): HA 3.751 3.751 4.053 -0.302 RESID 18 (L): H 7.827 7.827 8.033 -0.206 RESID 19 (I): HA 3.740 3.740 3.636 0.104 RESID 19 (I): H 8.058 8.058 8.383 -0.325 RESID 20 (N): HA 4.527 4.527 4.511 0.016 RESID 20 (N): H 8.436 8.436 8.507 -0.071 RESID 21 (N): HA 4.603 4.603 4.689 -0.086 RESID 21 (N): H 8.064 8.064 8.324 -0.260 RESID 22 (H): HA 4.322 4.322 4.517 -0.195 RESID 22 (H): H 7.748 7.748 8.165 -0.417 RESID 23 (V): HA 4.092 4.092 3.857 0.235 RESID 23 (V): H 7.573 7.573 8.151 -0.578 N HA C CA CB H RESID 3 (N): ----- 0.003 ----- ----- ----- -0.225 RESID 4 (A): ----- -0.024 ----- ----- ----- -0.015 RESID 5 (L): ----- 0.090 ----- ----- ----- 0.368 RESID 6 (K): ----- -0.093 ----- ----- ----- -0.096 RESID 7 (K): ----- -0.241 ----- ----- ----- -0.247 RESID 8 (V): ----- -0.109 ----- ----- ----- 0.076 RESID 9 (F): ----- 0.559 ----- ----- ----- 0.162 RESID 10 (Q): ----- 0.007 ----- ----- ----- 0.118 RESID 11 (P): ----- 0.366 ----- ----- ----- ----- RESID 12 (I): ----- -0.169 ----- ----- ----- -0.835 RESID 13 (H): ----- 0.225 ----- ----- ----- 0.454 RESID 14 (E): ----- -0.047 ----- ----- ----- 0.503 RESID 15 (A): ----- -0.077 ----- ----- ----- -0.183 RESID 16 (I): ----- 0.081 ----- ----- ----- -0.023 RESID 17 (K): ----- 0.171 ----- ----- ----- -0.158 RESID 18 (L): ----- -0.302 ----- ----- ----- -0.206 RESID 19 (I): ----- 0.104 ----- ----- ----- -0.325 RESID 20 (N): ----- 0.016 ----- ----- ----- -0.071 RESID 21 (N): ----- -0.086 ----- ----- ----- -0.260 RESID 22 (H): ----- -0.195 ----- ----- ----- -0.417 RESID 23 (V): ----- 0.235 ----- ----- ----- -0.578 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 22 Average Difference: -0.007 +/- 0.216 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: 0.453 ppm Count: 21 Average Difference: 0.025 +/- 0.464 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.324 -0.161 RESID 2 (L): H 9.299 9.299 8.200 1.099 RESID 3 (N): HA 4.344 4.344 4.343 0.001 RESID 3 (N): H 8.767 8.767 8.854 -0.087 RESID 4 (A): HA 4.154 4.154 4.182 -0.028 RESID 4 (A): H 8.288 8.288 8.367 -0.079 RESID 5 (L): HA 4.080 4.080 3.971 0.109 RESID 5 (L): H 7.831 7.831 7.512 0.319 RESID 6 (K): HA 4.041 4.041 4.154 -0.113 RESID 6 (K): H 8.200 8.200 8.295 -0.095 RESID 7 (K): HA 3.986 3.986 4.270 -0.284 RESID 7 (K): H 7.666 7.666 7.953 -0.287 RESID 8 (V): HA 4.179 4.179 4.269 -0.090 RESID 8 (V): H 7.933 7.933 7.868 0.065 RESID 9 (F): HA 4.643 4.643 4.722 -0.079 RESID 9 (F): H 8.183 8.183 8.068 0.115 RESID 10 (Q): HA 4.165 4.165 4.194 -0.029 RESID 10 (Q): H 8.033 8.033 8.063 -0.030 RESID 11 (P): HA 4.643 4.643 4.483 0.160 RESID 12 (I): HA 3.716 3.716 3.997 -0.281 RESID 12 (I): H 7.427 7.427 8.360 -0.933 RESID 13 (H): HA 4.369 4.369 4.077 0.292 RESID 13 (H): H 8.476 8.476 8.491 -0.015 RESID 14 (E): HA 3.979 3.979 3.820 0.159 RESID 14 (E): H 8.395 8.395 8.155 0.240 RESID 15 (A): HA 3.999 3.999 4.075 -0.076 RESID 15 (A): H 7.816 7.816 7.433 0.383 RESID 16 (I): HA 3.635 3.635 3.478 0.157 RESID 16 (I): H 8.140 8.140 8.071 0.069 RESID 17 (K): HA 4.157 4.157 3.955 0.202 RESID 17 (K): H 7.767 7.767 7.744 0.023 RESID 18 (L): HA 3.751 3.751 3.925 -0.174 RESID 18 (L): H 7.827 7.827 7.738 0.089 RESID 19 (I): HA 3.740 3.740 3.624 0.116 RESID 19 (I): H 8.058 8.058 8.146 -0.088 RESID 20 (N): HA 4.527 4.527 4.356 0.171 RESID 20 (N): H 8.436 8.436 8.564 -0.128 RESID 21 (N): HA 4.603 4.603 4.627 -0.024 RESID 21 (N): H 8.064 8.064 8.171 -0.107 RESID 22 (H): HA 4.322 4.322 4.408 -0.086 RESID 22 (H): H 7.748 7.748 8.101 -0.353 RESID 23 (V): HA 4.092 4.092 3.771 0.321 RESID 23 (V): H 7.573 7.573 8.538 -0.965 N HA C CA CB H RESID 3 (N): ----- 0.001 ----- ----- ----- -0.087 RESID 4 (A): ----- -0.028 ----- ----- ----- -0.079 RESID 5 (L): ----- 0.109 ----- ----- ----- 0.319 RESID 6 (K): ----- -0.113 ----- ----- ----- -0.095 RESID 7 (K): ----- -0.284 ----- ----- ----- -0.287 RESID 8 (V): ----- -0.090 ----- ----- ----- 0.065 RESID 9 (F): ----- -0.079 ----- ----- ----- 0.115 RESID 10 (Q): ----- -0.029 ----- ----- ----- -0.030 RESID 11 (P): ----- 0.160 ----- ----- ----- ----- RESID 12 (I): ----- -0.281 ----- ----- ----- -0.933 RESID 13 (H): ----- 0.292 ----- ----- ----- -0.015 RESID 14 (E): ----- 0.159 ----- ----- ----- 0.240 RESID 15 (A): ----- -0.076 ----- ----- ----- 0.383 RESID 16 (I): ----- 0.157 ----- ----- ----- 0.069 RESID 17 (K): ----- 0.202 ----- ----- ----- 0.023 RESID 18 (L): ----- -0.174 ----- ----- ----- 0.089 RESID 19 (I): ----- 0.116 ----- ----- ----- -0.088 RESID 20 (N): ----- 0.171 ----- ----- ----- -0.128 RESID 21 (N): ----- -0.024 ----- ----- ----- -0.107 RESID 22 (H): ----- -0.086 ----- ----- ----- -0.353 RESID 23 (V): ----- 0.321 ----- ----- ----- -0.965 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 22 Average Difference: -0.012 +/- 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: 0.415 ppm Count: 21 Average Difference: 0.036 +/- 0.423 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.501 -0.338 RESID 2 (L): H 9.299 9.299 7.874 1.425 RESID 3 (N): HA 4.344 4.344 4.321 0.023 RESID 3 (N): H 8.767 8.767 8.989 -0.223 RESID 4 (A): HA 4.154 4.154 4.167 -0.013 RESID 4 (A): H 8.288 8.288 8.328 -0.040 RESID 5 (L): HA 4.080 4.080 4.008 0.072 RESID 5 (L): H 7.831 7.831 7.381 0.450 RESID 6 (K): HA 4.041 4.041 4.157 -0.116 RESID 6 (K): H 8.200 8.200 8.313 -0.113 RESID 7 (K): HA 3.986 3.986 4.242 -0.256 RESID 7 (K): H 7.666 7.666 8.001 -0.335 RESID 8 (V): HA 4.179 4.179 4.328 -0.149 RESID 8 (V): H 7.933 7.933 7.919 0.014 RESID 9 (F): HA 4.643 4.643 4.122 0.521 RESID 9 (F): H 8.183 8.183 8.091 0.092 RESID 10 (Q): HA 4.165 4.165 4.198 -0.033 RESID 10 (Q): H 8.033 8.033 8.112 -0.079 RESID 11 (P): HA 4.643 4.643 4.416 0.227 RESID 12 (I): HA 3.716 3.716 4.084 -0.368 RESID 12 (I): H 7.427 7.427 8.090 -0.663 RESID 13 (H): HA 4.369 4.369 4.130 0.239 RESID 13 (H): H 8.476 8.476 8.259 0.217 RESID 14 (E): HA 3.979 3.979 4.036 -0.057 RESID 14 (E): H 8.395 8.395 7.949 0.446 RESID 15 (A): HA 3.999 3.999 4.074 -0.075 RESID 15 (A): H 7.816 7.816 8.039 -0.223 RESID 16 (I): HA 3.635 3.635 3.553 0.082 RESID 16 (I): H 8.140 8.140 8.119 0.021 RESID 17 (K): HA 4.157 4.157 3.998 0.159 RESID 17 (K): H 7.767 7.767 7.933 -0.166 RESID 18 (L): HA 3.751 3.751 4.083 -0.332 RESID 18 (L): H 7.827 7.827 8.091 -0.264 RESID 19 (I): HA 3.740 3.740 3.569 0.171 RESID 19 (I): H 8.058 8.058 8.205 -0.147 RESID 20 (N): HA 4.527 4.527 4.417 0.110 RESID 20 (N): H 8.436 8.436 8.420 0.016 RESID 21 (N): HA 4.603 4.603 4.652 -0.049 RESID 21 (N): H 8.064 8.064 8.254 -0.190 RESID 22 (H): HA 4.322 4.322 4.506 -0.184 RESID 22 (H): H 7.748 7.748 8.031 -0.283 RESID 23 (V): HA 4.092 4.092 3.910 0.182 RESID 23 (V): H 7.573 7.573 8.007 -0.434 N HA C CA CB H RESID 3 (N): ----- 0.023 ----- ----- ----- -0.223 RESID 4 (A): ----- -0.013 ----- ----- ----- -0.040 RESID 5 (L): ----- 0.072 ----- ----- ----- 0.450 RESID 6 (K): ----- -0.116 ----- ----- ----- -0.113 RESID 7 (K): ----- -0.256 ----- ----- ----- -0.335 RESID 8 (V): ----- -0.149 ----- ----- ----- 0.014 RESID 9 (F): ----- 0.521 ----- ----- ----- 0.092 RESID 10 (Q): ----- -0.033 ----- ----- ----- -0.079 RESID 11 (P): ----- 0.227 ----- ----- ----- ----- RESID 12 (I): ----- -0.368 ----- ----- ----- -0.663 RESID 13 (H): ----- 0.239 ----- ----- ----- 0.217 RESID 14 (E): ----- -0.057 ----- ----- ----- 0.446 RESID 15 (A): ----- -0.075 ----- ----- ----- -0.223 RESID 16 (I): ----- 0.082 ----- ----- ----- 0.021 RESID 17 (K): ----- 0.159 ----- ----- ----- -0.166 RESID 18 (L): ----- -0.332 ----- ----- ----- -0.264 RESID 19 (I): ----- 0.171 ----- ----- ----- -0.147 RESID 20 (N): ----- 0.110 ----- ----- ----- 0.016 RESID 21 (N): ----- -0.049 ----- ----- ----- -0.190 RESID 22 (H): ----- -0.184 ----- ----- ----- -0.283 RESID 23 (V): ----- 0.182 ----- ----- ----- -0.434 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 22 Average Difference: 0.008 +/- 0.218 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: 0.413 ppm Count: 21 Average Difference: 0.023 +/- 0.423 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.304 -0.141 RESID 2 (L): H 9.299 9.299 8.105 1.194 RESID 3 (N): HA 4.344 4.344 4.303 0.041 RESID 3 (N): H 8.767 8.767 8.845 -0.078 RESID 4 (A): HA 4.154 4.154 4.109 0.045 RESID 4 (A): H 8.288 8.288 8.278 0.010 RESID 5 (L): HA 4.080 4.080 3.943 0.137 RESID 5 (L): H 7.831 7.831 8.036 -0.205 RESID 6 (K): HA 4.041 4.041 4.069 -0.028 RESID 6 (K): H 8.200 8.200 8.118 0.082 RESID 7 (K): HA 3.986 3.986 4.255 -0.269 RESID 7 (K): H 7.666 7.666 7.991 -0.325 RESID 8 (V): HA 4.179 4.179 4.164 0.015 RESID 8 (V): H 7.933 7.933 7.949 -0.016 RESID 9 (F): HA 4.643 4.643 4.544 0.099 RESID 9 (F): H 8.183 8.183 8.133 0.050 RESID 10 (Q): HA 4.165 4.165 4.155 0.010 RESID 10 (Q): H 8.033 8.033 8.152 -0.119 RESID 11 (P): HA 4.643 4.643 4.459 0.184 RESID 12 (I): HA 3.716 3.716 4.007 -0.291 RESID 12 (I): H 7.427 7.427 8.266 -0.839 RESID 13 (H): HA 4.369 4.369 4.100 0.269 RESID 13 (H): H 8.476 8.476 8.415 0.061 RESID 14 (E): HA 3.979 3.979 3.917 0.062 RESID 14 (E): H 8.395 8.395 7.939 0.456 RESID 15 (A): HA 3.999 3.999 4.108 -0.109 RESID 15 (A): H 7.816 7.816 7.949 -0.133 RESID 16 (I): HA 3.635 3.635 3.546 0.089 RESID 16 (I): H 8.140 8.140 8.133 0.007 RESID 17 (K): HA 4.157 4.157 4.039 0.118 RESID 17 (K): H 7.767 7.767 8.037 -0.270 RESID 18 (L): HA 3.751 3.751 4.072 -0.321 RESID 18 (L): H 7.827 7.827 8.134 -0.307 RESID 19 (I): HA 3.740 3.740 3.816 -0.076 RESID 19 (I): H 8.058 8.058 8.323 -0.265 RESID 20 (N): HA 4.527 4.527 4.414 0.113 RESID 20 (N): H 8.436 8.436 8.636 -0.200 RESID 21 (N): HA 4.603 4.603 4.688 -0.085 RESID 21 (N): H 8.064 8.064 8.293 -0.229 RESID 22 (H): HA 4.322 4.322 4.389 -0.067 RESID 22 (H): H 7.748 7.748 8.363 -0.615 RESID 23 (V): HA 4.092 4.092 3.836 0.256 RESID 23 (V): H 7.573 7.573 8.060 -0.487 N HA C CA CB H RESID 3 (N): ----- 0.041 ----- ----- ----- -0.078 RESID 4 (A): ----- 0.045 ----- ----- ----- 0.010 RESID 5 (L): ----- 0.137 ----- ----- ----- -0.205 RESID 6 (K): ----- -0.028 ----- ----- ----- 0.082 RESID 7 (K): ----- -0.269 ----- ----- ----- -0.325 RESID 8 (V): ----- 0.015 ----- ----- ----- -0.016 RESID 9 (F): ----- 0.099 ----- ----- ----- 0.050 RESID 10 (Q): ----- 0.010 ----- ----- ----- -0.119 RESID 11 (P): ----- 0.184 ----- ----- ----- ----- RESID 12 (I): ----- -0.291 ----- ----- ----- -0.839 RESID 13 (H): ----- 0.269 ----- ----- ----- 0.061 RESID 14 (E): ----- 0.062 ----- ----- ----- 0.456 RESID 15 (A): ----- -0.109 ----- ----- ----- -0.133 RESID 16 (I): ----- 0.089 ----- ----- ----- 0.007 RESID 17 (K): ----- 0.118 ----- ----- ----- -0.270 RESID 18 (L): ----- -0.321 ----- ----- ----- -0.307 RESID 19 (I): ----- -0.076 ----- ----- ----- -0.265 RESID 20 (N): ----- 0.113 ----- ----- ----- -0.200 RESID 21 (N): ----- -0.085 ----- ----- ----- -0.229 RESID 22 (H): ----- -0.067 ----- ----- ----- -0.615 RESID 23 (V): ----- 0.256 ----- ----- ----- -0.487 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 22 Average Difference: -0.002 +/- 0.162 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: 0.407 ppm Count: 21 Average Difference: 0.106 +/- 0.403 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.405 -0.242 RESID 2 (L): H 9.299 9.299 7.771 1.528 RESID 3 (N): HA 4.344 4.344 4.295 0.049 RESID 3 (N): H 8.767 8.767 8.990 -0.223 RESID 4 (A): HA 4.154 4.154 4.106 0.048 RESID 4 (A): H 8.288 8.288 8.384 -0.096 RESID 5 (L): HA 4.080 4.080 4.034 0.046 RESID 5 (L): H 7.831 7.831 7.406 0.425 RESID 6 (K): HA 4.041 4.041 4.150 -0.109 RESID 6 (K): H 8.200 8.200 8.256 -0.056 RESID 7 (K): HA 3.986 3.986 4.288 -0.302 RESID 7 (K): H 7.666 7.666 8.020 -0.354 RESID 8 (V): HA 4.179 4.179 4.244 -0.065 RESID 8 (V): H 7.933 7.933 8.055 -0.122 RESID 9 (F): HA 4.643 4.643 4.239 0.404 RESID 9 (F): H 8.183 8.183 8.056 0.127 RESID 10 (Q): HA 4.165 4.165 4.171 -0.006 RESID 10 (Q): H 8.033 8.033 8.103 -0.070 RESID 11 (P): HA 4.643 4.643 4.465 0.178 RESID 12 (I): HA 3.716 3.716 4.054 -0.338 RESID 12 (I): H 7.427 7.427 8.303 -0.876 RESID 13 (H): HA 4.369 4.369 4.133 0.236 RESID 13 (H): H 8.476 8.476 8.481 -0.005 RESID 14 (E): HA 3.979 3.979 3.958 0.021 RESID 14 (E): H 8.395 8.395 7.768 0.627 RESID 15 (A): HA 3.999 3.999 4.115 -0.116 RESID 15 (A): H 7.816 7.816 8.132 -0.316 RESID 16 (I): HA 3.635 3.635 3.542 0.093 RESID 16 (I): H 8.140 8.140 8.171 -0.031 RESID 17 (K): HA 4.157 4.157 4.041 0.116 RESID 17 (K): H 7.767 7.767 8.298 -0.531 RESID 18 (L): HA 3.751 3.751 4.063 -0.312 RESID 18 (L): H 7.827 7.827 8.038 -0.211 RESID 19 (I): HA 3.740 3.740 3.521 0.219 RESID 19 (I): H 8.058 8.058 8.135 -0.077 RESID 20 (N): HA 4.527 4.527 4.398 0.129 RESID 20 (N): H 8.436 8.436 8.753 -0.317 RESID 21 (N): HA 4.603 4.603 4.652 -0.049 RESID 21 (N): H 8.064 8.064 8.120 -0.056 RESID 22 (H): HA 4.322 4.322 4.568 -0.246 RESID 22 (H): H 7.748 7.748 7.967 -0.219 RESID 23 (V): HA 4.092 4.092 3.762 0.330 RESID 23 (V): H 7.573 7.573 8.574 -1.001 N HA C CA CB H RESID 3 (N): ----- 0.049 ----- ----- ----- -0.223 RESID 4 (A): ----- 0.048 ----- ----- ----- -0.096 RESID 5 (L): ----- 0.046 ----- ----- ----- 0.425 RESID 6 (K): ----- -0.109 ----- ----- ----- -0.056 RESID 7 (K): ----- -0.302 ----- ----- ----- -0.354 RESID 8 (V): ----- -0.065 ----- ----- ----- -0.122 RESID 9 (F): ----- 0.404 ----- ----- ----- 0.127 RESID 10 (Q): ----- -0.006 ----- ----- ----- -0.070 RESID 11 (P): ----- 0.178 ----- ----- ----- ----- RESID 12 (I): ----- -0.338 ----- ----- ----- -0.876 RESID 13 (H): ----- 0.236 ----- ----- ----- -0.005 RESID 14 (E): ----- 0.021 ----- ----- ----- 0.627 RESID 15 (A): ----- -0.116 ----- ----- ----- -0.316 RESID 16 (I): ----- 0.093 ----- ----- ----- -0.031 RESID 17 (K): ----- 0.116 ----- ----- ----- -0.531 RESID 18 (L): ----- -0.312 ----- ----- ----- -0.211 RESID 19 (I): ----- 0.219 ----- ----- ----- -0.077 RESID 20 (N): ----- 0.129 ----- ----- ----- -0.317 RESID 21 (N): ----- -0.049 ----- ----- ----- -0.056 RESID 22 (H): ----- -0.246 ----- ----- ----- -0.219 RESID 23 (V): ----- 0.330 ----- ----- ----- -1.001 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 22 Average Difference: -0.004 +/- 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: 0.511 ppm Count: 21 Average Difference: 0.088 +/- 0.516 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.515 -0.352 RESID 2 (L): H 9.299 9.299 7.863 1.436 RESID 3 (N): HA 4.344 4.344 4.324 0.020 RESID 3 (N): H 8.767 8.767 8.989 -0.222 RESID 4 (A): HA 4.154 4.154 4.125 0.029 RESID 4 (A): H 8.288 8.288 8.266 0.022 RESID 5 (L): HA 4.080 4.080 3.952 0.128 RESID 5 (L): H 7.831 7.831 7.387 0.444 RESID 6 (K): HA 4.041 4.041 4.133 -0.092 RESID 6 (K): H 8.200 8.200 8.274 -0.074 RESID 7 (K): HA 3.986 3.986 4.259 -0.273 RESID 7 (K): H 7.666 7.666 7.964 -0.298 RESID 8 (V): HA 4.179 4.179 4.221 -0.042 RESID 8 (V): H 7.933 7.933 7.894 0.039 RESID 9 (F): HA 4.643 4.643 4.584 0.059 RESID 9 (F): H 8.183 8.183 7.971 0.212 RESID 10 (Q): HA 4.165 4.165 4.177 -0.012 RESID 10 (Q): H 8.033 8.033 7.937 0.096 RESID 11 (P): HA 4.643 4.643 4.460 0.183 RESID 12 (I): HA 3.716 3.716 4.155 -0.439 RESID 12 (I): H 7.427 7.427 8.177 -0.750 RESID 13 (H): HA 4.369 4.369 4.102 0.267 RESID 13 (H): H 8.476 8.476 8.452 0.024 RESID 14 (E): HA 3.979 3.979 4.020 -0.041 RESID 14 (E): H 8.395 8.395 7.905 0.490 RESID 15 (A): HA 3.999 3.999 4.103 -0.104 RESID 15 (A): H 7.816 7.816 8.011 -0.195 RESID 16 (I): HA 3.635 3.635 3.502 0.133 RESID 16 (I): H 8.140 8.140 8.148 -0.008 RESID 17 (K): HA 4.157 4.157 4.024 0.133 RESID 17 (K): H 7.767 7.767 8.074 -0.307 RESID 18 (L): HA 3.751 3.751 4.049 -0.298 RESID 18 (L): H 7.827 7.827 8.027 -0.200 RESID 19 (I): HA 3.740 3.740 3.563 0.177 RESID 19 (I): H 8.058 8.058 8.152 -0.094 RESID 20 (N): HA 4.527 4.527 4.352 0.175 RESID 20 (N): H 8.436 8.436 8.331 0.105 RESID 21 (N): HA 4.603 4.603 4.475 0.128 RESID 21 (N): H 8.064 8.064 8.293 -0.229 RESID 22 (H): HA 4.322 4.322 4.382 -0.060 RESID 22 (H): H 7.748 7.748 8.170 -0.422 RESID 23 (V): HA 4.092 4.092 3.780 0.312 RESID 23 (V): H 7.573 7.573 8.103 -0.530 N HA C CA CB H RESID 3 (N): ----- 0.020 ----- ----- ----- -0.222 RESID 4 (A): ----- 0.029 ----- ----- ----- 0.022 RESID 5 (L): ----- 0.128 ----- ----- ----- 0.444 RESID 6 (K): ----- -0.092 ----- ----- ----- -0.074 RESID 7 (K): ----- -0.273 ----- ----- ----- -0.298 RESID 8 (V): ----- -0.042 ----- ----- ----- 0.039 RESID 9 (F): ----- 0.059 ----- ----- ----- 0.212 RESID 10 (Q): ----- -0.012 ----- ----- ----- 0.096 RESID 11 (P): ----- 0.183 ----- ----- ----- ----- RESID 12 (I): ----- -0.439 ----- ----- ----- -0.750 RESID 13 (H): ----- 0.267 ----- ----- ----- 0.024 RESID 14 (E): ----- -0.041 ----- ----- ----- 0.490 RESID 15 (A): ----- -0.104 ----- ----- ----- -0.195 RESID 16 (I): ----- 0.133 ----- ----- ----- -0.008 RESID 17 (K): ----- 0.133 ----- ----- ----- -0.307 RESID 18 (L): ----- -0.298 ----- ----- ----- -0.200 RESID 19 (I): ----- 0.177 ----- ----- ----- -0.094 RESID 20 (N): ----- 0.175 ----- ----- ----- 0.105 RESID 21 (N): ----- 0.128 ----- ----- ----- -0.229 RESID 22 (H): ----- -0.060 ----- ----- ----- -0.422 RESID 23 (V): ----- 0.312 ----- ----- ----- -0.530 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 22 Average Difference: -0.001 +/- 0.200 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: 0.435 ppm Count: 21 Average Difference: 0.022 +/- 0.445 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.508 -0.345 RESID 2 (L): H 9.299 9.299 7.897 1.402 RESID 3 (N): HA 4.344 4.344 4.298 0.046 RESID 3 (N): H 8.767 8.767 8.973 -0.206 RESID 4 (A): HA 4.154 4.154 4.167 -0.013 RESID 4 (A): H 8.288 8.288 8.237 0.051 RESID 5 (L): HA 4.080 4.080 3.970 0.110 RESID 5 (L): H 7.831 7.831 7.568 0.263 RESID 6 (K): HA 4.041 4.041 4.130 -0.089 RESID 6 (K): H 8.200 8.200 8.280 -0.080 RESID 7 (K): HA 3.986 3.986 4.290 -0.304 RESID 7 (K): H 7.666 7.666 8.057 -0.391 RESID 8 (V): HA 4.179 4.179 4.292 -0.113 RESID 8 (V): H 7.933 7.933 7.942 -0.009 RESID 9 (F): HA 4.643 4.643 4.627 0.016 RESID 9 (F): H 8.183 8.183 8.060 0.123 RESID 10 (Q): HA 4.165 4.165 4.223 -0.058 RESID 10 (Q): H 8.033 8.033 8.095 -0.062 RESID 11 (P): HA 4.643 4.643 4.535 0.108 RESID 12 (I): HA 3.716 3.716 4.001 -0.285 RESID 12 (I): H 7.427 7.427 8.356 -0.929 RESID 13 (H): HA 4.369 4.369 4.092 0.277 RESID 13 (H): H 8.476 8.476 8.433 0.043 RESID 14 (E): HA 3.979 3.979 3.804 0.175 RESID 14 (E): H 8.395 8.395 8.049 0.346 RESID 15 (A): HA 3.999 3.999 4.084 -0.085 RESID 15 (A): H 7.816 7.816 8.072 -0.256 RESID 16 (I): HA 3.635 3.635 3.552 0.083 RESID 16 (I): H 8.140 8.140 8.092 0.048 RESID 17 (K): HA 4.157 4.157 3.983 0.174 RESID 17 (K): H 7.767 7.767 7.966 -0.199 RESID 18 (L): HA 3.751 3.751 4.063 -0.312 RESID 18 (L): H 7.827 7.827 7.975 -0.148 RESID 19 (I): HA 3.740 3.740 3.686 0.054 RESID 19 (I): H 8.058 8.058 8.235 -0.177 RESID 20 (N): HA 4.527 4.527 4.439 0.088 RESID 20 (N): H 8.436 8.436 8.451 -0.015 RESID 21 (N): HA 4.603 4.603 4.769 -0.166 RESID 21 (N): H 8.064 8.064 8.224 -0.160 RESID 22 (H): HA 4.322 4.322 4.481 -0.159 RESID 22 (H): H 7.748 7.748 8.078 -0.330 RESID 23 (V): HA 4.092 4.092 3.854 0.238 RESID 23 (V): H 7.573 7.573 7.922 -0.349 N HA C CA CB H RESID 3 (N): ----- 0.046 ----- ----- ----- -0.206 RESID 4 (A): ----- -0.013 ----- ----- ----- 0.051 RESID 5 (L): ----- 0.110 ----- ----- ----- 0.263 RESID 6 (K): ----- -0.089 ----- ----- ----- -0.080 RESID 7 (K): ----- -0.304 ----- ----- ----- -0.391 RESID 8 (V): ----- -0.113 ----- ----- ----- -0.009 RESID 9 (F): ----- 0.016 ----- ----- ----- 0.123 RESID 10 (Q): ----- -0.058 ----- ----- ----- -0.062 RESID 11 (P): ----- 0.108 ----- ----- ----- ----- RESID 12 (I): ----- -0.285 ----- ----- ----- -0.929 RESID 13 (H): ----- 0.277 ----- ----- ----- 0.043 RESID 14 (E): ----- 0.175 ----- ----- ----- 0.346 RESID 15 (A): ----- -0.085 ----- ----- ----- -0.256 RESID 16 (I): ----- 0.083 ----- ----- ----- 0.048 RESID 17 (K): ----- 0.174 ----- ----- ----- -0.199 RESID 18 (L): ----- -0.312 ----- ----- ----- -0.148 RESID 19 (I): ----- 0.054 ----- ----- ----- -0.177 RESID 20 (N): ----- 0.088 ----- ----- ----- -0.015 RESID 21 (N): ----- -0.166 ----- ----- ----- -0.160 RESID 22 (H): ----- -0.159 ----- ----- ----- -0.330 RESID 23 (V): ----- 0.238 ----- ----- ----- -0.349 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 22 Average Difference: 0.026 +/- 0.182 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: 0.418 ppm Count: 21 Average Difference: 0.049 +/- 0.425 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.487 -0.324 RESID 2 (L): H 9.299 9.299 7.859 1.440 RESID 3 (N): HA 4.344 4.344 4.316 0.027 RESID 3 (N): H 8.767 8.767 8.980 -0.213 RESID 4 (A): HA 4.154 4.154 4.134 0.020 RESID 4 (A): H 8.288 8.288 8.345 -0.057 RESID 5 (L): HA 4.080 4.080 3.995 0.085 RESID 5 (L): H 7.831 7.831 7.381 0.450 RESID 6 (K): HA 4.041 4.041 4.148 -0.107 RESID 6 (K): H 8.200 8.200 8.297 -0.097 RESID 7 (K): HA 3.986 3.986 4.228 -0.242 RESID 7 (K): H 7.666 7.666 7.907 -0.241 RESID 8 (V): HA 4.179 4.179 4.236 -0.057 RESID 8 (V): H 7.933 7.933 7.944 -0.011 RESID 9 (F): HA 4.643 4.643 4.487 0.156 RESID 9 (F): H 8.183 8.183 8.208 -0.025 RESID 10 (Q): HA 4.165 4.165 4.177 -0.012 RESID 10 (Q): H 8.033 8.033 7.999 0.034 RESID 11 (P): HA 4.643 4.643 4.468 0.175 RESID 12 (I): HA 3.716 3.716 4.104 -0.388 RESID 12 (I): H 7.427 7.427 8.145 -0.718 RESID 13 (H): HA 4.369 4.369 4.123 0.246 RESID 13 (H): H 8.476 8.476 8.505 -0.029 RESID 14 (E): HA 3.979 3.979 4.089 -0.110 RESID 14 (E): H 8.395 8.395 8.092 0.303 RESID 15 (A): HA 3.999 3.999 4.080 -0.081 RESID 15 (A): H 7.816 7.816 7.260 0.556 RESID 16 (I): HA 3.635 3.635 3.593 0.042 RESID 16 (I): H 8.140 8.140 8.053 0.087 RESID 17 (K): HA 4.157 4.157 4.069 0.088 RESID 17 (K): H 7.767 7.767 7.981 -0.214 RESID 18 (L): HA 3.751 3.751 4.098 -0.347 RESID 18 (L): H 7.827 7.827 7.884 -0.057 RESID 19 (I): HA 3.740 3.740 3.761 -0.021 RESID 19 (I): H 8.058 8.058 8.358 -0.300 RESID 20 (N): HA 4.527 4.527 4.387 0.140 RESID 20 (N): H 8.436 8.436 8.718 -0.282 RESID 21 (N): HA 4.603 4.603 4.623 -0.020 RESID 21 (N): H 8.064 8.064 8.168 -0.104 RESID 22 (H): HA 4.322 4.322 4.396 -0.074 RESID 22 (H): H 7.748 7.748 8.007 -0.259 RESID 23 (V): HA 4.092 4.092 3.855 0.237 RESID 23 (V): H 7.573 7.573 8.621 -1.048 N HA C CA CB H RESID 3 (N): ----- 0.027 ----- ----- ----- -0.213 RESID 4 (A): ----- 0.020 ----- ----- ----- -0.057 RESID 5 (L): ----- 0.085 ----- ----- ----- 0.450 RESID 6 (K): ----- -0.107 ----- ----- ----- -0.097 RESID 7 (K): ----- -0.242 ----- ----- ----- -0.241 RESID 8 (V): ----- -0.057 ----- ----- ----- -0.011 RESID 9 (F): ----- 0.156 ----- ----- ----- -0.025 RESID 10 (Q): ----- -0.012 ----- ----- ----- 0.034 RESID 11 (P): ----- 0.175 ----- ----- ----- ----- RESID 12 (I): ----- -0.388 ----- ----- ----- -0.718 RESID 13 (H): ----- 0.246 ----- ----- ----- -0.029 RESID 14 (E): ----- -0.110 ----- ----- ----- 0.303 RESID 15 (A): ----- -0.081 ----- ----- ----- 0.556 RESID 16 (I): ----- 0.042 ----- ----- ----- 0.087 RESID 17 (K): ----- 0.088 ----- ----- ----- -0.214 RESID 18 (L): ----- -0.347 ----- ----- ----- -0.057 RESID 19 (I): ----- -0.021 ----- ----- ----- -0.300 RESID 20 (N): ----- 0.140 ----- ----- ----- -0.282 RESID 21 (N): ----- -0.020 ----- ----- ----- -0.104 RESID 22 (H): ----- -0.074 ----- ----- ----- -0.259 RESID 23 (V): ----- 0.237 ----- ----- ----- -1.048 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 22 Average Difference: 0.026 +/- 0.178 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: 0.474 ppm Count: 21 Average Difference: 0.037 +/- 0.484 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.321 -0.158 RESID 2 (L): H 9.299 9.299 8.195 1.104 RESID 3 (N): HA 4.344 4.344 4.340 0.004 RESID 3 (N): H 8.767 8.767 8.839 -0.072 RESID 4 (A): HA 4.154 4.154 4.151 0.003 RESID 4 (A): H 8.288 8.288 8.326 -0.038 RESID 5 (L): HA 4.080 4.080 4.098 -0.018 RESID 5 (L): H 7.831 7.831 7.602 0.229 RESID 6 (K): HA 4.041 4.041 4.149 -0.108 RESID 6 (K): H 8.200 8.200 8.168 0.032 RESID 7 (K): HA 3.986 3.986 4.329 -0.343 RESID 7 (K): H 7.666 7.666 7.999 -0.333 RESID 8 (V): HA 4.179 4.179 4.385 -0.206 RESID 8 (V): H 7.933 7.933 8.004 -0.071 RESID 9 (F): HA 4.643 4.643 4.167 0.476 RESID 9 (F): H 8.183 8.183 8.084 0.099 RESID 10 (Q): HA 4.165 4.165 4.142 0.023 RESID 10 (Q): H 8.033 8.033 8.284 -0.251 RESID 11 (P): HA 4.643 4.643 4.344 0.299 RESID 12 (I): HA 3.716 3.716 4.052 -0.336 RESID 12 (I): H 7.427 7.427 8.028 -0.601 RESID 13 (H): HA 4.369 4.369 4.160 0.209 RESID 13 (H): H 8.476 8.476 8.273 0.203 RESID 14 (E): HA 3.979 3.979 4.021 -0.042 RESID 14 (E): H 8.395 8.395 7.886 0.509 RESID 15 (A): HA 3.999 3.999 4.098 -0.099 RESID 15 (A): H 7.816 7.816 7.544 0.272 RESID 16 (I): HA 3.635 3.635 3.631 0.004 RESID 16 (I): H 8.140 8.140 8.027 0.113 RESID 17 (K): HA 4.157 4.157 4.017 0.140 RESID 17 (K): H 7.767 7.767 8.221 -0.454 RESID 18 (L): HA 3.751 3.751 4.120 -0.369 RESID 18 (L): H 7.827 7.827 8.136 -0.309 RESID 19 (I): HA 3.740 3.740 3.803 -0.063 RESID 19 (I): H 8.058 8.058 8.334 -0.276 RESID 20 (N): HA 4.527 4.527 4.496 0.031 RESID 20 (N): H 8.436 8.436 8.684 -0.248 RESID 21 (N): HA 4.603 4.603 4.656 -0.053 RESID 21 (N): H 8.064 8.064 8.154 -0.090 RESID 22 (H): HA 4.322 4.322 4.532 -0.210 RESID 22 (H): H 7.748 7.748 8.072 -0.324 RESID 23 (V): HA 4.092 4.092 3.829 0.263 RESID 23 (V): H 7.573 7.573 7.900 -0.327 N HA C CA CB H RESID 3 (N): ----- 0.004 ----- ----- ----- -0.072 RESID 4 (A): ----- 0.003 ----- ----- ----- -0.038 RESID 5 (L): ----- -0.018 ----- ----- ----- 0.229 RESID 6 (K): ----- -0.108 ----- ----- ----- 0.032 RESID 7 (K): ----- -0.343 ----- ----- ----- -0.333 RESID 8 (V): ----- -0.206 ----- ----- ----- -0.071 RESID 9 (F): ----- 0.476 ----- ----- ----- 0.099 RESID 10 (Q): ----- 0.023 ----- ----- ----- -0.251 RESID 11 (P): ----- 0.299 ----- ----- ----- ----- RESID 12 (I): ----- -0.336 ----- ----- ----- -0.601 RESID 13 (H): ----- 0.209 ----- ----- ----- 0.203 RESID 14 (E): ----- -0.042 ----- ----- ----- 0.509 RESID 15 (A): ----- -0.099 ----- ----- ----- 0.272 RESID 16 (I): ----- 0.004 ----- ----- ----- 0.113 RESID 17 (K): ----- 0.140 ----- ----- ----- -0.454 RESID 18 (L): ----- -0.369 ----- ----- ----- -0.309 RESID 19 (I): ----- -0.063 ----- ----- ----- -0.276 RESID 20 (N): ----- 0.031 ----- ----- ----- -0.248 RESID 21 (N): ----- -0.053 ----- ----- ----- -0.090 RESID 22 (H): ----- -0.210 ----- ----- ----- -0.324 RESID 23 (V): ----- 0.263 ----- ----- ----- -0.327 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 22 Average Difference: 0.025 +/- 0.212 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: 0.370 ppm Count: 21 Average Difference: 0.040 +/- 0.377 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.163 4.163 4.458 -0.295 RESID 2 (L): H 9.299 9.299 7.897 1.402 RESID 3 (N): HA 4.344 4.344 4.278 0.066 RESID 3 (N): H 8.767 8.767 8.969 -0.202 RESID 4 (A): HA 4.154 4.154 4.167 -0.013 RESID 4 (A): H 8.288 8.288 8.237 0.051 RESID 5 (L): HA 4.080 4.080 3.964 0.116 RESID 5 (L): H 7.831 7.831 7.576 0.255 RESID 6 (K): HA 4.041 4.041 4.127 -0.086 RESID 6 (K): H 8.200 8.200 8.278 -0.078 RESID 7 (K): HA 3.986 3.986 4.210 -0.224 RESID 7 (K): H 7.666 7.666 7.973 -0.307 RESID 8 (V): HA 4.179 4.179 4.234 -0.055 RESID 8 (V): H 7.933 7.933 7.922 0.011 RESID 9 (F): HA 4.643 4.643 4.581 0.062 RESID 9 (F): H 8.183 8.183 8.016 0.167 RESID 10 (Q): HA 4.165 4.165 4.197 -0.032 RESID 10 (Q): H 8.033 8.033 8.044 -0.011 RESID 11 (P): HA 4.643 4.643 4.482 0.161 RESID 12 (I): HA 3.716 3.716 4.119 -0.403 RESID 12 (I): H 7.427 7.427 8.278 -0.851 RESID 13 (H): HA 4.369 4.369 4.100 0.269 RESID 13 (H): H 8.476 8.476 8.442 0.034 RESID 14 (E): HA 3.979 3.979 3.813 0.166 RESID 14 (E): H 8.395 8.395 8.032 0.363 RESID 15 (A): HA 3.999 3.999 4.075 -0.076 RESID 15 (A): H 7.816 7.816 8.004 -0.188 RESID 16 (I): HA 3.635 3.635 3.595 0.040 RESID 16 (I): H 8.140 8.140 8.146 -0.006 RESID 17 (K): HA 4.157 4.157 3.931 0.226 RESID 17 (K): H 7.767 7.767 7.888 -0.121 RESID 18 (L): HA 3.751 3.751 4.026 -0.275 RESID 18 (L): H 7.827 7.827 7.876 -0.049 RESID 19 (I): HA 3.740 3.740 3.614 0.126 RESID 19 (I): H 8.058 8.058 8.227 -0.169 RESID 20 (N): HA 4.527 4.527 4.443 0.084 RESID 20 (N): H 8.436 8.436 8.623 -0.187 RESID 21 (N): HA 4.603 4.603 4.715 -0.112 RESID 21 (N): H 8.064 8.064 8.301 -0.237 RESID 22 (H): HA 4.322 4.322 4.335 -0.013 RESID 22 (H): H 7.748 7.748 8.388 -0.640 RESID 23 (V): HA 4.092 4.092 3.891 0.201 RESID 23 (V): H 7.573 7.573 8.028 -0.455 N HA C CA CB H RESID 3 (N): ----- 0.066 ----- ----- ----- -0.202 RESID 4 (A): ----- -0.013 ----- ----- ----- 0.051 RESID 5 (L): ----- 0.116 ----- ----- ----- 0.255 RESID 6 (K): ----- -0.086 ----- ----- ----- -0.078 RESID 7 (K): ----- -0.224 ----- ----- ----- -0.307 RESID 8 (V): ----- -0.055 ----- ----- ----- 0.011 RESID 9 (F): ----- 0.062 ----- ----- ----- 0.167 RESID 10 (Q): ----- -0.032 ----- ----- ----- -0.011 RESID 11 (P): ----- 0.161 ----- ----- ----- ----- RESID 12 (I): ----- -0.403 ----- ----- ----- -0.851 RESID 13 (H): ----- 0.269 ----- ----- ----- 0.034 RESID 14 (E): ----- 0.166 ----- ----- ----- 0.363 RESID 15 (A): ----- -0.076 ----- ----- ----- -0.188 RESID 16 (I): ----- 0.040 ----- ----- ----- -0.006 RESID 17 (K): ----- 0.226 ----- ----- ----- -0.121 RESID 18 (L): ----- -0.275 ----- ----- ----- -0.049 RESID 19 (I): ----- 0.126 ----- ----- ----- -0.169 RESID 20 (N): ----- 0.084 ----- ----- ----- -0.187 RESID 21 (N): ----- -0.112 ----- ----- ----- -0.237 RESID 22 (H): ----- -0.013 ----- ----- ----- -0.640 RESID 23 (V): ----- 0.201 ----- ----- ----- -0.455 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 22 Average Difference: 0.003 +/- 0.178 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: 0.428 ppm Count: 21 Average Difference: 0.058 +/- 0.435 ppm