For BMRB entry 19856: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.396 -0.398 RESID 2 (L): CA 58.480 58.480 55.739 2.740 RESID 2 (L): CB 42.447 42.447 42.355 0.092 RESID 3 (F): HA 4.165 4.165 4.274 -0.109 RESID 3 (F): CA 61.601 61.601 60.457 1.144 RESID 3 (F): CB 37.969 37.969 38.162 -0.193 RESID 3 (F): H 8.946 8.946 8.475 0.471 RESID 4 (G): CA 46.903 46.903 47.461 -0.557 RESID 4 (G): H 8.199 8.199 8.609 -0.410 RESID 5 (V): HA 3.785 3.785 4.157 -0.372 RESID 5 (V): CA 65.813 65.813 63.020 2.792 RESID 5 (V): CB 31.877 31.877 32.214 -0.337 RESID 5 (V): H 7.715 7.715 7.614 0.101 RESID 6 (L): HA 3.973 3.973 3.779 0.194 RESID 6 (L): CA 57.499 57.499 57.895 -0.396 RESID 6 (L): CB 41.484 41.484 40.784 0.700 RESID 6 (L): H 8.016 8.016 7.376 0.640 RESID 7 (A): HA 3.893 3.893 4.023 -0.130 RESID 7 (A): CA 54.876 54.876 54.675 0.201 RESID 7 (A): CB 18.387 18.387 18.113 0.275 RESID 7 (A): H 8.133 8.133 7.762 0.371 RESID 8 (K): HA 4.188 4.188 3.987 0.201 RESID 8 (K): CA 57.941 57.941 57.950 -0.009 RESID 8 (K): CB 33.039 33.039 32.850 0.189 RESID 8 (K): H 7.355 7.355 8.043 -0.688 RESID 9 (V): HA 4.306 4.306 4.533 -0.227 RESID 9 (V): CA 61.850 61.850 61.430 0.420 RESID 9 (V): CB 32.635 32.635 32.132 0.503 RESID 9 (V): H 7.570 7.570 7.556 0.014 RESID 13 (V): HA 3.728 3.728 3.352 0.376 RESID 13 (V): CA 65.941 65.941 65.076 0.865 RESID 13 (V): CB 32.053 32.053 31.488 0.565 RESID 13 (V): H 8.242 8.242 8.095 0.147 RESID 14 (V): HA 3.572 3.572 3.809 -0.237 RESID 14 (V): CA 66.827 66.827 65.990 0.837 RESID 14 (V): CB 31.394 31.394 30.304 1.090 RESID 14 (V): H 8.234 8.234 8.296 -0.062 RESID 15 (G): CA 47.066 47.066 46.422 0.644 RESID 15 (G): H 8.285 8.285 8.371 -0.086 RESID 16 (A): HA 4.291 4.291 4.398 -0.107 RESID 16 (A): CA 54.931 54.931 53.126 1.805 RESID 16 (A): CB 18.502 18.502 19.457 -0.955 RESID 16 (A): H 7.830 7.830 7.671 0.159 RESID 17 (I): HA 3.745 3.745 3.896 -0.151 RESID 17 (I): CA 65.356 65.356 65.371 -0.015 RESID 17 (I): CB 38.103 38.103 37.758 0.345 RESID 17 (I): H 8.045 8.045 8.495 -0.450 RESID 18 (A): HA 4.035 4.035 4.157 -0.122 RESID 18 (A): CA 55.415 55.415 54.237 1.178 RESID 18 (A): CB 18.502 18.502 18.268 0.234 RESID 18 (A): H 8.467 8.467 7.980 0.487 RESID 19 (E): HA 3.984 3.984 4.134 -0.150 RESID 19 (E): CA 58.406 58.406 58.192 0.214 RESID 19 (E): CB 29.818 29.818 30.057 -0.239 RESID 19 (E): H 8.007 8.007 8.091 -0.084 RESID 20 (H): HA 4.265 4.265 4.562 -0.297 RESID 20 (H): CA 58.390 58.390 56.578 1.812 RESID 20 (H): CB 29.560 29.560 30.058 -0.499 RESID 20 (H): H 7.795 7.795 7.821 -0.026 N HA C CA CB H RESID 3 (F): ----- -0.109 ----- 1.144 -0.193 0.471 RESID 4 (G): ----- ----- ----- -0.557 ----- -0.410 RESID 5 (V): ----- -0.372 ----- 2.792 -0.337 0.101 RESID 6 (L): ----- 0.194 ----- -0.396 0.700 0.640 RESID 7 (A): ----- -0.130 ----- 0.201 0.275 0.371 RESID 8 (K): ----- 0.201 ----- -0.009 0.189 -0.688 RESID 9 (V): ----- -0.227 ----- 0.420 0.503 0.014 RESID 13 (V): ----- 0.376 ----- 0.865 0.565 0.147 RESID 14 (V): ----- -0.237 ----- 0.837 1.090 -0.062 RESID 15 (G): ----- ----- ----- 0.644 ----- -0.086 RESID 16 (A): ----- -0.107 ----- 1.805 -0.955 0.159 RESID 17 (I): ----- -0.151 ----- -0.015 0.345 -0.450 RESID 18 (A): ----- -0.122 ----- 1.178 0.234 0.487 RESID 19 (E): ----- -0.150 ----- 0.214 -0.239 -0.084 RESID 20 (H): ----- -0.297 ----- 1.812 -0.499 -0.026 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: 18 Average Difference: 0.061 +/- 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: 1.302 ppm Count: 16 Average Difference: -0.855 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.529 ppm Count: 14 Average Difference: -0.127 +/- 0.533 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 15 Average Difference: -0.039 +/- 0.369 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.295 -0.297 RESID 2 (L): CA 58.480 58.480 56.234 2.246 RESID 2 (L): CB 42.447 42.447 42.088 0.359 RESID 3 (F): HA 4.165 4.165 4.348 -0.183 RESID 3 (F): CA 61.601 61.601 60.468 1.133 RESID 3 (F): CB 37.969 37.969 38.205 -0.236 RESID 3 (F): H 8.946 8.946 8.440 0.506 RESID 4 (G): CA 46.903 46.903 47.488 -0.585 RESID 4 (G): H 8.199 8.199 8.672 -0.473 RESID 5 (V): HA 3.785 3.785 4.144 -0.359 RESID 5 (V): CA 65.813 65.813 63.129 2.684 RESID 5 (V): CB 31.877 31.877 32.275 -0.398 RESID 5 (V): H 7.715 7.715 7.408 0.307 RESID 6 (L): HA 3.973 3.973 3.813 0.160 RESID 6 (L): CA 57.499 57.499 57.761 -0.262 RESID 6 (L): CB 41.484 41.484 40.759 0.725 RESID 6 (L): H 8.016 8.016 7.356 0.660 RESID 7 (A): HA 3.893 3.893 4.061 -0.168 RESID 7 (A): CA 54.876 54.876 54.678 0.198 RESID 7 (A): CB 18.387 18.387 18.141 0.246 RESID 7 (A): H 8.133 8.133 7.773 0.360 RESID 8 (K): HA 4.188 4.188 3.994 0.194 RESID 8 (K): CA 57.941 57.941 57.949 -0.008 RESID 8 (K): CB 33.039 33.039 32.820 0.219 RESID 8 (K): H 7.355 7.355 7.973 -0.618 RESID 9 (V): HA 4.306 4.306 4.577 -0.271 RESID 9 (V): CA 61.850 61.850 61.373 0.477 RESID 9 (V): CB 32.635 32.635 32.152 0.483 RESID 9 (V): H 7.570 7.570 7.490 0.080 RESID 13 (V): HA 3.728 3.728 3.310 0.418 RESID 13 (V): CA 65.941 65.941 64.938 1.003 RESID 13 (V): CB 32.053 32.053 31.986 0.067 RESID 13 (V): H 8.242 8.242 7.891 0.351 RESID 14 (V): HA 3.572 3.572 3.764 -0.192 RESID 14 (V): CA 66.827 66.827 66.007 0.820 RESID 14 (V): CB 31.394 31.394 30.551 0.843 RESID 14 (V): H 8.234 8.234 8.309 -0.075 RESID 15 (G): CA 47.066 47.066 46.703 0.363 RESID 15 (G): H 8.285 8.285 7.803 0.482 RESID 16 (A): HA 4.291 4.291 4.273 0.018 RESID 16 (A): CA 54.931 54.931 53.417 1.514 RESID 16 (A): CB 18.502 18.502 19.658 -1.156 RESID 16 (A): H 7.830 7.830 7.677 0.153 RESID 17 (I): HA 3.745 3.745 4.019 -0.274 RESID 17 (I): CA 65.356 65.356 63.140 2.216 RESID 17 (I): CB 38.103 38.103 36.395 1.708 RESID 17 (I): H 8.045 8.045 8.652 -0.607 RESID 18 (A): HA 4.035 4.035 4.148 -0.113 RESID 18 (A): CA 55.415 55.415 53.763 1.652 RESID 18 (A): CB 18.502 18.502 18.430 0.072 RESID 18 (A): H 8.467 8.467 8.179 0.288 RESID 19 (E): HA 3.984 3.984 4.176 -0.193 RESID 19 (E): CA 58.406 58.406 57.957 0.449 RESID 19 (E): CB 29.818 29.818 30.001 -0.183 RESID 19 (E): H 8.007 8.007 8.160 -0.153 RESID 20 (H): HA 4.265 4.265 4.596 -0.331 RESID 20 (H): CA 58.390 58.390 56.841 1.549 RESID 20 (H): CB 29.560 29.560 30.297 -0.737 RESID 20 (H): H 7.795 7.795 7.855 -0.060 N HA C CA CB H RESID 3 (F): ----- -0.183 ----- 1.133 -0.236 0.506 RESID 4 (G): ----- ----- ----- -0.585 ----- -0.473 RESID 5 (V): ----- -0.359 ----- 2.684 -0.398 0.307 RESID 6 (L): ----- 0.160 ----- -0.262 0.725 0.660 RESID 7 (A): ----- -0.168 ----- 0.198 0.246 0.360 RESID 8 (K): ----- 0.194 ----- -0.008 0.219 -0.618 RESID 9 (V): ----- -0.271 ----- 0.477 0.483 0.080 RESID 13 (V): ----- 0.418 ----- 1.003 0.067 0.351 RESID 14 (V): ----- -0.192 ----- 0.820 0.843 -0.075 RESID 15 (G): ----- ----- ----- 0.363 ----- 0.482 RESID 16 (A): ----- 0.018 ----- 1.514 -1.156 0.153 RESID 17 (I): ----- -0.274 ----- 2.216 1.708 -0.607 RESID 18 (A): ----- -0.113 ----- 1.652 0.072 0.288 RESID 19 (E): ----- -0.193 ----- 0.449 -0.183 -0.153 RESID 20 (H): ----- -0.331 ----- 1.549 -0.737 -0.060 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 18 Average Difference: 0.059 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 16 Average Difference: -0.966 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.695 ppm Count: 14 Average Difference: -0.144 +/- 0.706 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 15 Average Difference: -0.080 +/- 0.405 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.192 -0.194 RESID 2 (L): CA 58.480 58.480 57.018 1.462 RESID 2 (L): CB 42.447 42.447 42.306 0.141 RESID 3 (F): HA 4.165 4.165 4.336 -0.171 RESID 3 (F): CA 61.601 61.601 60.592 1.009 RESID 3 (F): CB 37.969 37.969 38.128 -0.159 RESID 3 (F): H 8.946 8.946 8.446 0.500 RESID 4 (G): CA 46.903 46.903 47.302 -0.399 RESID 4 (G): H 8.199 8.199 8.517 -0.318 RESID 5 (V): HA 3.785 3.785 4.115 -0.330 RESID 5 (V): CA 65.813 65.813 63.222 2.591 RESID 5 (V): CB 31.877 31.877 32.062 -0.185 RESID 5 (V): H 7.715 7.715 7.485 0.230 RESID 6 (L): HA 3.973 3.973 3.819 0.154 RESID 6 (L): CA 57.499 57.499 57.840 -0.341 RESID 6 (L): CB 41.484 41.484 40.749 0.735 RESID 6 (L): H 8.016 8.016 7.402 0.614 RESID 7 (A): HA 3.893 3.893 4.024 -0.131 RESID 7 (A): CA 54.876 54.876 54.607 0.269 RESID 7 (A): CB 18.387 18.387 18.099 0.288 RESID 7 (A): H 8.133 8.133 7.755 0.378 RESID 8 (K): HA 4.188 4.188 4.000 0.188 RESID 8 (K): CA 57.941 57.941 58.174 -0.233 RESID 8 (K): CB 33.039 33.039 32.937 0.102 RESID 8 (K): H 7.355 7.355 7.912 -0.557 RESID 9 (V): HA 4.306 4.306 4.585 -0.279 RESID 9 (V): CA 61.850 61.850 60.963 0.887 RESID 9 (V): CB 32.635 32.635 31.221 1.414 RESID 9 (V): H 7.570 7.570 7.518 0.052 RESID 13 (V): HA 3.728 3.728 3.323 0.405 RESID 13 (V): CA 65.941 65.941 65.163 0.778 RESID 13 (V): CB 32.053 32.053 31.697 0.356 RESID 13 (V): H 8.242 8.242 8.053 0.189 RESID 14 (V): HA 3.572 3.572 3.777 -0.205 RESID 14 (V): CA 66.827 66.827 66.250 0.577 RESID 14 (V): CB 31.394 31.394 30.348 1.046 RESID 14 (V): H 8.234 8.234 8.296 -0.062 RESID 15 (G): CA 47.066 47.066 46.647 0.419 RESID 15 (G): H 8.285 8.285 8.513 -0.228 RESID 16 (A): HA 4.291 4.291 4.197 0.094 RESID 16 (A): CA 54.931 54.931 53.557 1.374 RESID 16 (A): CB 18.502 18.502 19.565 -1.063 RESID 16 (A): H 7.830 7.830 7.524 0.306 RESID 17 (I): HA 3.745 3.745 3.898 -0.153 RESID 17 (I): CA 65.356 65.356 65.368 -0.012 RESID 17 (I): CB 38.103 38.103 37.791 0.312 RESID 17 (I): H 8.045 8.045 8.562 -0.517 RESID 18 (A): HA 4.035 4.035 4.175 -0.140 RESID 18 (A): CA 55.415 55.415 54.258 1.157 RESID 18 (A): CB 18.502 18.502 18.326 0.176 RESID 18 (A): H 8.467 8.467 8.257 0.210 RESID 19 (E): HA 3.984 3.984 4.173 -0.189 RESID 19 (E): CA 58.406 58.406 57.873 0.533 RESID 19 (E): CB 29.818 29.818 29.886 -0.067 RESID 19 (E): H 8.007 8.007 8.135 -0.128 RESID 20 (H): HA 4.265 4.265 4.587 -0.322 RESID 20 (H): CA 58.390 58.390 56.609 1.781 RESID 20 (H): CB 29.560 29.560 30.096 -0.536 RESID 20 (H): H 7.795 7.795 7.828 -0.033 N HA C CA CB H RESID 3 (F): ----- -0.171 ----- 1.009 -0.159 0.500 RESID 4 (G): ----- ----- ----- -0.399 ----- -0.318 RESID 5 (V): ----- -0.330 ----- 2.591 -0.185 0.230 RESID 6 (L): ----- 0.154 ----- -0.341 0.735 0.614 RESID 7 (A): ----- -0.131 ----- 0.269 0.288 0.378 RESID 8 (K): ----- 0.188 ----- -0.233 0.102 -0.557 RESID 9 (V): ----- -0.279 ----- 0.887 1.414 0.052 RESID 13 (V): ----- 0.405 ----- 0.778 0.356 0.189 RESID 14 (V): ----- -0.205 ----- 0.577 1.046 -0.062 RESID 15 (G): ----- ----- ----- 0.419 ----- -0.228 RESID 16 (A): ----- 0.094 ----- 1.374 -1.063 0.306 RESID 17 (I): ----- -0.153 ----- -0.012 0.312 -0.517 RESID 18 (A): ----- -0.140 ----- 1.157 0.176 0.210 RESID 19 (E): ----- -0.189 ----- 0.533 -0.067 -0.128 RESID 20 (H): ----- -0.322 ----- 1.781 -0.536 -0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 18 Average Difference: 0.046 +/- 0.211 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: 1.085 ppm Count: 16 Average Difference: -0.741 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 0.626 ppm Count: 14 Average Difference: -0.183 +/- 0.621 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 15 Average Difference: -0.042 +/- 0.351 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.135 -0.137 RESID 2 (L): CA 58.480 58.480 57.057 1.423 RESID 2 (L): CB 42.447 42.447 42.311 0.136 RESID 3 (F): HA 4.165 4.165 4.383 -0.218 RESID 3 (F): CA 61.601 61.601 60.302 1.299 RESID 3 (F): CB 37.969 37.969 38.160 -0.191 RESID 3 (F): H 8.946 8.946 8.416 0.530 RESID 4 (G): CA 46.903 46.903 47.237 -0.334 RESID 4 (G): H 8.199 8.199 8.662 -0.463 RESID 5 (V): HA 3.785 3.785 4.037 -0.252 RESID 5 (V): CA 65.813 65.813 63.602 2.211 RESID 5 (V): CB 31.877 31.877 32.381 -0.504 RESID 5 (V): H 7.715 7.715 7.334 0.381 RESID 6 (L): HA 3.973 3.973 3.803 0.170 RESID 6 (L): CA 57.499 57.499 57.620 -0.121 RESID 6 (L): CB 41.484 41.484 40.864 0.620 RESID 6 (L): H 8.016 8.016 7.365 0.651 RESID 7 (A): HA 3.893 3.893 4.036 -0.143 RESID 7 (A): CA 54.876 54.876 54.600 0.276 RESID 7 (A): CB 18.387 18.387 18.136 0.251 RESID 7 (A): H 8.133 8.133 7.773 0.360 RESID 8 (K): HA 4.188 4.188 3.980 0.208 RESID 8 (K): CA 57.941 57.941 58.198 -0.257 RESID 8 (K): CB 33.039 33.039 32.875 0.164 RESID 8 (K): H 7.355 7.355 7.908 -0.553 RESID 9 (V): HA 4.306 4.306 4.558 -0.252 RESID 9 (V): CA 61.850 61.850 60.876 0.974 RESID 9 (V): CB 32.635 32.635 31.985 0.650 RESID 9 (V): H 7.570 7.570 7.444 0.126 RESID 13 (V): HA 3.728 3.728 3.335 0.393 RESID 13 (V): CA 65.941 65.941 64.070 1.871 RESID 13 (V): CB 32.053 32.053 31.045 1.008 RESID 13 (V): H 8.242 8.242 8.070 0.172 RESID 14 (V): HA 3.572 3.572 3.796 -0.224 RESID 14 (V): CA 66.827 66.827 65.991 0.836 RESID 14 (V): CB 31.394 31.394 30.418 0.976 RESID 14 (V): H 8.234 8.234 8.152 0.082 RESID 15 (G): CA 47.066 47.066 46.783 0.283 RESID 15 (G): H 8.285 8.285 8.521 -0.236 RESID 16 (A): HA 4.291 4.291 4.240 0.051 RESID 16 (A): CA 54.931 54.931 53.333 1.598 RESID 16 (A): CB 18.502 18.502 19.621 -1.119 RESID 16 (A): H 7.830 7.830 7.538 0.292 RESID 17 (I): HA 3.745 3.745 3.901 -0.156 RESID 17 (I): CA 65.356 65.356 65.370 -0.014 RESID 17 (I): CB 38.103 38.103 37.789 0.313 RESID 17 (I): H 8.045 8.045 8.570 -0.525 RESID 18 (A): HA 4.035 4.035 4.174 -0.139 RESID 18 (A): CA 55.415 55.415 54.162 1.253 RESID 18 (A): CB 18.502 18.502 18.256 0.246 RESID 18 (A): H 8.467 8.467 8.238 0.229 RESID 19 (E): HA 3.984 3.984 4.127 -0.143 RESID 19 (E): CA 58.406 58.406 58.130 0.276 RESID 19 (E): CB 29.818 29.818 30.077 -0.259 RESID 19 (E): H 8.007 8.007 8.119 -0.112 RESID 20 (H): HA 4.265 4.265 4.565 -0.300 RESID 20 (H): CA 58.390 58.390 56.658 1.732 RESID 20 (H): CB 29.560 29.560 30.163 -0.603 RESID 20 (H): H 7.795 7.795 7.822 -0.027 N HA C CA CB H RESID 3 (F): ----- -0.218 ----- 1.299 -0.191 0.530 RESID 4 (G): ----- ----- ----- -0.334 ----- -0.463 RESID 5 (V): ----- -0.252 ----- 2.211 -0.504 0.381 RESID 6 (L): ----- 0.170 ----- -0.121 0.620 0.651 RESID 7 (A): ----- -0.143 ----- 0.276 0.251 0.360 RESID 8 (K): ----- 0.208 ----- -0.257 0.164 -0.553 RESID 9 (V): ----- -0.252 ----- 0.974 0.650 0.126 RESID 13 (V): ----- 0.393 ----- 1.871 1.008 0.172 RESID 14 (V): ----- -0.224 ----- 0.836 0.976 0.082 RESID 15 (G): ----- ----- ----- 0.283 ----- -0.236 RESID 16 (A): ----- 0.051 ----- 1.598 -1.119 0.292 RESID 17 (I): ----- -0.156 ----- -0.014 0.313 -0.525 RESID 18 (A): ----- -0.139 ----- 1.253 0.246 0.229 RESID 19 (E): ----- -0.143 ----- 0.276 -0.259 -0.112 RESID 20 (H): ----- -0.300 ----- 1.732 -0.603 -0.027 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 18 Average Difference: 0.042 +/- 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: 1.154 ppm Count: 16 Average Difference: -0.832 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 0.599 ppm Count: 14 Average Difference: -0.121 +/- 0.608 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 15 Average Difference: -0.060 +/- 0.376 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.482 -0.484 RESID 2 (L): CA 58.480 58.480 56.102 2.378 RESID 2 (L): CB 42.447 42.447 42.343 0.104 RESID 3 (F): HA 4.165 4.165 4.288 -0.123 RESID 3 (F): CA 61.601 61.601 60.524 1.077 RESID 3 (F): CB 37.969 37.969 38.242 -0.273 RESID 3 (F): H 8.946 8.946 8.471 0.475 RESID 4 (G): CA 46.903 46.903 46.811 0.092 RESID 4 (G): H 8.199 8.199 8.428 -0.229 RESID 5 (V): HA 3.785 3.785 4.050 -0.265 RESID 5 (V): CA 65.813 65.813 63.182 2.631 RESID 5 (V): CB 31.877 31.877 32.351 -0.474 RESID 5 (V): H 7.715 7.715 7.446 0.269 RESID 6 (L): HA 3.973 3.973 3.814 0.159 RESID 6 (L): CA 57.499 57.499 57.664 -0.165 RESID 6 (L): CB 41.484 41.484 40.956 0.528 RESID 6 (L): H 8.016 8.016 7.367 0.649 RESID 7 (A): HA 3.893 3.893 4.021 -0.128 RESID 7 (A): CA 54.876 54.876 54.585 0.291 RESID 7 (A): CB 18.387 18.387 18.114 0.273 RESID 7 (A): H 8.133 8.133 7.767 0.366 RESID 8 (K): HA 4.188 4.188 3.976 0.212 RESID 8 (K): CA 57.941 57.941 58.192 -0.251 RESID 8 (K): CB 33.039 33.039 32.865 0.174 RESID 8 (K): H 7.355 7.355 7.905 -0.550 RESID 9 (V): HA 4.306 4.306 4.557 -0.251 RESID 9 (V): CA 61.850 61.850 60.885 0.965 RESID 9 (V): CB 32.635 32.635 31.989 0.646 RESID 9 (V): H 7.570 7.570 7.443 0.127 RESID 13 (V): HA 3.728 3.728 3.256 0.472 RESID 13 (V): CA 65.941 65.941 65.245 0.697 RESID 13 (V): CB 32.053 32.053 31.951 0.103 RESID 13 (V): H 8.242 8.242 7.975 0.267 RESID 14 (V): HA 3.572 3.572 3.721 -0.149 RESID 14 (V): CA 66.827 66.827 66.167 0.660 RESID 14 (V): CB 31.394 31.394 30.899 0.494 RESID 14 (V): H 8.234 8.234 8.086 0.148 RESID 15 (G): CA 47.066 47.066 46.731 0.335 RESID 15 (G): H 8.285 8.285 8.474 -0.189 RESID 16 (A): HA 4.291 4.291 4.196 0.095 RESID 16 (A): CA 54.931 54.931 53.568 1.363 RESID 16 (A): CB 18.502 18.502 19.560 -1.058 RESID 16 (A): H 7.830 7.830 7.525 0.305 RESID 17 (I): HA 3.745 3.745 3.901 -0.156 RESID 17 (I): CA 65.356 65.356 65.377 -0.021 RESID 17 (I): CB 38.103 38.103 37.794 0.309 RESID 17 (I): H 8.045 8.045 8.572 -0.527 RESID 18 (A): HA 4.035 4.035 4.169 -0.134 RESID 18 (A): CA 55.415 55.415 54.230 1.185 RESID 18 (A): CB 18.502 18.502 18.282 0.220 RESID 18 (A): H 8.467 8.467 8.233 0.234 RESID 19 (E): HA 3.984 3.984 4.139 -0.155 RESID 19 (E): CA 58.406 58.406 58.170 0.236 RESID 19 (E): CB 29.818 29.818 30.071 -0.253 RESID 19 (E): H 8.007 8.007 8.099 -0.092 RESID 20 (H): HA 4.265 4.265 4.573 -0.308 RESID 20 (H): CA 58.390 58.390 56.650 1.740 RESID 20 (H): CB 29.560 29.560 30.161 -0.601 RESID 20 (H): H 7.795 7.795 7.839 -0.044 N HA C CA CB H RESID 3 (F): ----- -0.123 ----- 1.077 -0.273 0.475 RESID 4 (G): ----- ----- ----- 0.092 ----- -0.229 RESID 5 (V): ----- -0.265 ----- 2.631 -0.474 0.269 RESID 6 (L): ----- 0.159 ----- -0.165 0.528 0.649 RESID 7 (A): ----- -0.128 ----- 0.291 0.273 0.366 RESID 8 (K): ----- 0.212 ----- -0.251 0.174 -0.550 RESID 9 (V): ----- -0.251 ----- 0.965 0.646 0.127 RESID 13 (V): ----- 0.472 ----- 0.697 0.103 0.267 RESID 14 (V): ----- -0.149 ----- 0.660 0.494 0.148 RESID 15 (G): ----- ----- ----- 0.335 ----- -0.189 RESID 16 (A): ----- 0.095 ----- 1.363 -1.058 0.305 RESID 17 (I): ----- -0.156 ----- -0.021 0.309 -0.527 RESID 18 (A): ----- -0.134 ----- 1.185 0.220 0.234 RESID 19 (E): ----- -0.155 ----- 0.236 -0.253 -0.092 RESID 20 (H): ----- -0.308 ----- 1.740 -0.601 -0.044 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 18 Average Difference: 0.040 +/- 0.234 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: 1.179 ppm Count: 16 Average Difference: -0.826 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.467 ppm Count: 14 Average Difference: -0.014 +/- 0.485 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 15 Average Difference: -0.080 +/- 0.348 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.283 -0.285 RESID 2 (L): CA 58.480 58.480 57.099 1.381 RESID 2 (L): CB 42.447 42.447 42.052 0.395 RESID 3 (F): HA 4.165 4.165 4.402 -0.237 RESID 3 (F): CA 61.601 61.601 60.246 1.355 RESID 3 (F): CB 37.969 37.969 38.042 -0.073 RESID 3 (F): H 8.946 8.946 8.319 0.627 RESID 4 (G): CA 46.903 46.903 47.315 -0.412 RESID 4 (G): H 8.199 8.199 8.564 -0.365 RESID 5 (V): HA 3.785 3.785 4.101 -0.316 RESID 5 (V): CA 65.813 65.813 63.346 2.467 RESID 5 (V): CB 31.877 31.877 32.141 -0.263 RESID 5 (V): H 7.715 7.715 7.444 0.271 RESID 6 (L): HA 3.973 3.973 3.812 0.161 RESID 6 (L): CA 57.499 57.499 57.893 -0.394 RESID 6 (L): CB 41.484 41.484 40.781 0.703 RESID 6 (L): H 8.016 8.016 7.454 0.562 RESID 7 (A): HA 3.893 3.893 4.022 -0.129 RESID 7 (A): CA 54.876 54.876 54.697 0.179 RESID 7 (A): CB 18.387 18.387 18.051 0.336 RESID 7 (A): H 8.133 8.133 7.798 0.335 RESID 8 (K): HA 4.188 4.188 4.001 0.187 RESID 8 (K): CA 57.941 57.941 58.285 -0.344 RESID 8 (K): CB 33.039 33.039 32.932 0.107 RESID 8 (K): H 7.355 7.355 8.015 -0.660 RESID 9 (V): HA 4.306 4.306 4.569 -0.263 RESID 9 (V): CA 61.850 61.850 60.941 0.909 RESID 9 (V): CB 32.635 32.635 31.125 1.510 RESID 9 (V): H 7.570 7.570 7.593 -0.023 RESID 13 (V): HA 3.728 3.728 3.319 0.409 RESID 13 (V): CA 65.941 65.941 64.895 1.046 RESID 13 (V): CB 32.053 32.053 31.471 0.582 RESID 13 (V): H 8.242 8.242 8.025 0.217 RESID 14 (V): HA 3.572 3.572 3.823 -0.251 RESID 14 (V): CA 66.827 66.827 65.652 1.175 RESID 14 (V): CB 31.394 31.394 30.704 0.690 RESID 14 (V): H 8.234 8.234 8.169 0.065 RESID 15 (G): CA 47.066 47.066 46.543 0.523 RESID 15 (G): H 8.285 8.285 8.309 -0.024 RESID 16 (A): HA 4.291 4.291 4.467 -0.176 RESID 16 (A): CA 54.931 54.931 53.352 1.579 RESID 16 (A): CB 18.502 18.502 19.537 -1.035 RESID 16 (A): H 7.830 7.830 7.744 0.086 RESID 17 (I): HA 3.745 3.745 4.044 -0.299 RESID 17 (I): CA 65.356 65.356 63.502 1.854 RESID 17 (I): CB 38.103 38.103 36.509 1.594 RESID 17 (I): H 8.045 8.045 8.664 -0.619 RESID 18 (A): HA 4.035 4.035 4.123 -0.088 RESID 18 (A): CA 55.415 55.415 53.805 1.610 RESID 18 (A): CB 18.502 18.502 18.445 0.057 RESID 18 (A): H 8.467 8.467 7.739 0.728 RESID 19 (E): HA 3.984 3.984 4.155 -0.171 RESID 19 (E): CA 58.406 58.406 58.032 0.374 RESID 19 (E): CB 29.818 29.818 30.117 -0.299 RESID 19 (E): H 8.007 8.007 8.122 -0.115 RESID 20 (H): HA 4.265 4.265 4.511 -0.246 RESID 20 (H): CA 58.390 58.390 56.795 1.595 RESID 20 (H): CB 29.560 29.560 30.189 -0.629 RESID 20 (H): H 7.795 7.795 7.852 -0.057 N HA C CA CB H RESID 3 (F): ----- -0.237 ----- 1.355 -0.073 0.627 RESID 4 (G): ----- ----- ----- -0.412 ----- -0.365 RESID 5 (V): ----- -0.316 ----- 2.467 -0.263 0.271 RESID 6 (L): ----- 0.161 ----- -0.394 0.703 0.562 RESID 7 (A): ----- -0.129 ----- 0.179 0.336 0.335 RESID 8 (K): ----- 0.187 ----- -0.344 0.107 -0.660 RESID 9 (V): ----- -0.263 ----- 0.909 1.510 -0.023 RESID 13 (V): ----- 0.409 ----- 1.046 0.582 0.217 RESID 14 (V): ----- -0.251 ----- 1.175 0.690 0.065 RESID 15 (G): ----- ----- ----- 0.523 ----- -0.024 RESID 16 (A): ----- -0.176 ----- 1.579 -1.035 0.086 RESID 17 (I): ----- -0.299 ----- 1.854 1.594 -0.619 RESID 18 (A): ----- -0.088 ----- 1.610 0.057 0.728 RESID 19 (E): ----- -0.171 ----- 0.374 -0.299 -0.115 RESID 20 (H): ----- -0.246 ----- 1.595 -0.629 -0.057 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: 18 Average Difference: 0.075 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 16 Average Difference: -0.931 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 0.758 ppm Count: 14 Average Difference: -0.262 +/- 0.738 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 15 Average Difference: -0.069 +/- 0.412 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.556 -0.558 RESID 2 (L): CA 58.480 58.480 55.485 2.995 RESID 2 (L): CB 42.447 42.447 42.487 -0.040 RESID 3 (F): HA 4.165 4.165 4.330 -0.165 RESID 3 (F): CA 61.601 61.601 60.440 1.161 RESID 3 (F): CB 37.969 37.969 38.242 -0.273 RESID 3 (F): H 8.946 8.946 8.489 0.457 RESID 4 (G): CA 46.903 46.903 47.216 -0.313 RESID 4 (G): H 8.199 8.199 8.618 -0.419 RESID 5 (V): HA 3.785 3.785 4.084 -0.299 RESID 5 (V): CA 65.813 65.813 63.528 2.285 RESID 5 (V): CB 31.877 31.877 32.170 -0.293 RESID 5 (V): H 7.715 7.715 7.466 0.249 RESID 6 (L): HA 3.973 3.973 3.814 0.159 RESID 6 (L): CA 57.499 57.499 57.902 -0.403 RESID 6 (L): CB 41.484 41.484 40.838 0.646 RESID 6 (L): H 8.016 8.016 7.463 0.553 RESID 7 (A): HA 3.893 3.893 4.015 -0.122 RESID 7 (A): CA 54.876 54.876 54.696 0.180 RESID 7 (A): CB 18.387 18.387 18.043 0.344 RESID 7 (A): H 8.133 8.133 7.789 0.344 RESID 8 (K): HA 4.188 4.188 3.983 0.205 RESID 8 (K): CA 57.941 57.941 58.286 -0.345 RESID 8 (K): CB 33.039 33.039 32.936 0.103 RESID 8 (K): H 7.355 7.355 8.029 -0.674 RESID 9 (V): HA 4.306 4.306 4.544 -0.238 RESID 9 (V): CA 61.850 61.850 60.738 1.112 RESID 9 (V): CB 32.635 32.635 31.873 0.762 RESID 9 (V): H 7.570 7.570 7.533 0.037 RESID 13 (V): HA 3.728 3.728 3.308 0.420 RESID 13 (V): CA 65.941 65.941 65.121 0.820 RESID 13 (V): CB 32.053 32.053 31.436 0.618 RESID 13 (V): H 8.242 8.242 8.127 0.115 RESID 14 (V): HA 3.572 3.572 3.777 -0.205 RESID 14 (V): CA 66.827 66.827 65.685 1.142 RESID 14 (V): CB 31.394 31.394 31.017 0.377 RESID 14 (V): H 8.234 8.234 8.219 0.015 RESID 15 (G): CA 47.066 47.066 46.516 0.551 RESID 15 (G): H 8.285 8.285 8.251 0.034 RESID 16 (A): HA 4.291 4.291 4.468 -0.177 RESID 16 (A): CA 54.931 54.931 53.350 1.581 RESID 16 (A): CB 18.502 18.502 19.537 -1.035 RESID 16 (A): H 7.830 7.830 7.747 0.083 RESID 17 (I): HA 3.745 3.745 4.042 -0.297 RESID 17 (I): CA 65.356 65.356 63.511 1.845 RESID 17 (I): CB 38.103 38.103 36.511 1.592 RESID 17 (I): H 8.045 8.045 8.665 -0.620 RESID 18 (A): HA 4.035 4.035 4.120 -0.085 RESID 18 (A): CA 55.415 55.415 53.828 1.587 RESID 18 (A): CB 18.502 18.502 18.455 0.047 RESID 18 (A): H 8.467 8.467 7.737 0.730 RESID 19 (E): HA 3.984 3.984 4.159 -0.175 RESID 19 (E): CA 58.406 58.406 58.011 0.395 RESID 19 (E): CB 29.818 29.818 30.107 -0.289 RESID 19 (E): H 8.007 8.007 8.115 -0.108 RESID 20 (H): HA 4.265 4.265 4.512 -0.247 RESID 20 (H): CA 58.390 58.390 56.786 1.603 RESID 20 (H): CB 29.560 29.560 30.183 -0.623 RESID 20 (H): H 7.795 7.795 7.853 -0.058 N HA C CA CB H RESID 3 (F): ----- -0.165 ----- 1.161 -0.273 0.457 RESID 4 (G): ----- ----- ----- -0.313 ----- -0.419 RESID 5 (V): ----- -0.299 ----- 2.285 -0.293 0.249 RESID 6 (L): ----- 0.159 ----- -0.403 0.646 0.553 RESID 7 (A): ----- -0.122 ----- 0.180 0.344 0.344 RESID 8 (K): ----- 0.205 ----- -0.345 0.103 -0.674 RESID 9 (V): ----- -0.238 ----- 1.112 0.762 0.037 RESID 13 (V): ----- 0.420 ----- 0.820 0.618 0.115 RESID 14 (V): ----- -0.205 ----- 1.142 0.377 0.015 RESID 15 (G): ----- ----- ----- 0.551 ----- 0.034 RESID 16 (A): ----- -0.177 ----- 1.581 -1.035 0.083 RESID 17 (I): ----- -0.297 ----- 1.845 1.592 -0.620 RESID 18 (A): ----- -0.085 ----- 1.587 0.047 0.730 RESID 19 (E): ----- -0.175 ----- 0.395 -0.289 -0.108 RESID 20 (H): ----- -0.247 ----- 1.603 -0.623 -0.058 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 18 Average Difference: 0.076 +/- 0.237 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: 1.383 ppm Count: 16 Average Difference: -1.012 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.649 ppm Count: 14 Average Difference: -0.138 +/- 0.658 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 15 Average Difference: -0.049 +/- 0.400 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.581 -0.583 RESID 2 (L): CA 58.480 58.480 55.786 2.694 RESID 2 (L): CB 42.447 42.447 42.398 0.049 RESID 3 (F): HA 4.165 4.165 4.309 -0.144 RESID 3 (F): CA 61.601 61.601 60.505 1.096 RESID 3 (F): CB 37.969 37.969 38.263 -0.294 RESID 3 (F): H 8.946 8.946 8.464 0.482 RESID 4 (G): CA 46.903 46.903 47.230 -0.327 RESID 4 (G): H 8.199 8.199 8.693 -0.494 RESID 5 (V): HA 3.785 3.785 4.052 -0.267 RESID 5 (V): CA 65.813 65.813 63.623 2.190 RESID 5 (V): CB 31.877 31.877 32.371 -0.494 RESID 5 (V): H 7.715 7.715 7.449 0.266 RESID 6 (L): HA 3.973 3.973 3.809 0.164 RESID 6 (L): CA 57.499 57.499 57.725 -0.226 RESID 6 (L): CB 41.484 41.484 40.922 0.562 RESID 6 (L): H 8.016 8.016 7.395 0.621 RESID 7 (A): HA 3.893 3.893 4.018 -0.125 RESID 7 (A): CA 54.876 54.876 54.748 0.128 RESID 7 (A): CB 18.387 18.387 18.016 0.371 RESID 7 (A): H 8.133 8.133 7.807 0.326 RESID 8 (K): HA 4.188 4.188 3.993 0.195 RESID 8 (K): CA 57.941 57.941 58.173 -0.232 RESID 8 (K): CB 33.039 33.039 32.864 0.175 RESID 8 (K): H 7.355 7.355 7.989 -0.634 RESID 9 (V): HA 4.306 4.306 4.526 -0.220 RESID 9 (V): CA 61.850 61.850 61.386 0.464 RESID 9 (V): CB 32.635 32.635 31.991 0.644 RESID 9 (V): H 7.570 7.570 7.531 0.039 RESID 13 (V): HA 3.728 3.728 3.312 0.416 RESID 13 (V): CA 65.941 65.941 65.013 0.928 RESID 13 (V): CB 32.053 32.053 31.509 0.544 RESID 13 (V): H 8.242 8.242 7.990 0.252 RESID 14 (V): HA 3.572 3.572 3.832 -0.260 RESID 14 (V): CA 66.827 66.827 65.502 1.325 RESID 14 (V): CB 31.394 31.394 30.601 0.793 RESID 14 (V): H 8.234 8.234 8.160 0.074 RESID 15 (G): CA 47.066 47.066 46.363 0.703 RESID 15 (G): H 8.285 8.285 8.323 -0.038 RESID 16 (A): HA 4.291 4.291 4.410 -0.119 RESID 16 (A): CA 54.931 54.931 52.943 1.988 RESID 16 (A): CB 18.502 18.502 19.770 -1.268 RESID 16 (A): H 7.830 7.830 7.714 0.116 RESID 17 (I): HA 3.745 3.745 3.946 -0.201 RESID 17 (I): CA 65.356 65.356 65.451 -0.095 RESID 17 (I): CB 38.103 38.103 37.785 0.319 RESID 17 (I): H 8.045 8.045 8.620 -0.575 RESID 18 (A): HA 4.035 4.035 4.090 -0.055 RESID 18 (A): CA 55.415 55.415 53.946 1.469 RESID 18 (A): CB 18.502 18.502 18.343 0.160 RESID 18 (A): H 8.467 8.467 7.773 0.694 RESID 19 (E): HA 3.984 3.984 4.118 -0.134 RESID 19 (E): CA 58.406 58.406 58.241 0.165 RESID 19 (E): CB 29.818 29.818 30.014 -0.196 RESID 19 (E): H 8.007 8.007 8.170 -0.163 RESID 20 (H): HA 4.265 4.265 4.515 -0.250 RESID 20 (H): CA 58.390 58.390 56.660 1.730 RESID 20 (H): CB 29.560 29.560 30.139 -0.579 RESID 20 (H): H 7.795 7.795 7.848 -0.053 N HA C CA CB H RESID 3 (F): ----- -0.144 ----- 1.096 -0.294 0.482 RESID 4 (G): ----- ----- ----- -0.327 ----- -0.494 RESID 5 (V): ----- -0.267 ----- 2.190 -0.494 0.266 RESID 6 (L): ----- 0.164 ----- -0.226 0.562 0.621 RESID 7 (A): ----- -0.125 ----- 0.128 0.371 0.326 RESID 8 (K): ----- 0.195 ----- -0.232 0.175 -0.634 RESID 9 (V): ----- -0.220 ----- 0.464 0.644 0.039 RESID 13 (V): ----- 0.416 ----- 0.928 0.544 0.252 RESID 14 (V): ----- -0.260 ----- 1.325 0.793 0.074 RESID 15 (G): ----- ----- ----- 0.703 ----- -0.038 RESID 16 (A): ----- -0.119 ----- 1.988 -1.268 0.116 RESID 17 (I): ----- -0.201 ----- -0.095 0.319 -0.575 RESID 18 (A): ----- -0.055 ----- 1.469 0.160 0.694 RESID 19 (E): ----- -0.134 ----- 0.165 -0.196 -0.163 RESID 20 (H): ----- -0.250 ----- 1.730 -0.579 -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: 0.234 ppm Count: 18 Average Difference: 0.069 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 16 Average Difference: -0.875 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.552 ppm Count: 14 Average Difference: -0.056 +/- 0.570 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 15 Average Difference: -0.061 +/- 0.406 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.410 -0.412 RESID 2 (L): CA 58.480 58.480 55.830 2.650 RESID 2 (L): CB 42.447 42.447 42.423 0.023 RESID 3 (F): HA 4.165 4.165 4.303 -0.138 RESID 3 (F): CA 61.601 61.601 60.457 1.144 RESID 3 (F): CB 37.969 37.969 38.225 -0.256 RESID 3 (F): H 8.946 8.946 8.489 0.457 RESID 4 (G): CA 46.903 46.903 47.468 -0.565 RESID 4 (G): H 8.199 8.199 8.647 -0.448 RESID 5 (V): HA 3.785 3.785 4.138 -0.353 RESID 5 (V): CA 65.813 65.813 63.300 2.513 RESID 5 (V): CB 31.877 31.877 32.289 -0.412 RESID 5 (V): H 7.715 7.715 7.487 0.228 RESID 6 (L): HA 3.973 3.973 3.784 0.189 RESID 6 (L): CA 57.499 57.499 57.806 -0.307 RESID 6 (L): CB 41.484 41.484 40.762 0.722 RESID 6 (L): H 8.016 8.016 7.367 0.649 RESID 7 (A): HA 3.893 3.893 4.013 -0.120 RESID 7 (A): CA 54.876 54.876 54.814 0.062 RESID 7 (A): CB 18.387 18.387 18.033 0.354 RESID 7 (A): H 8.133 8.133 7.785 0.348 RESID 8 (K): HA 4.188 4.188 4.010 0.178 RESID 8 (K): CA 57.941 57.941 58.057 -0.116 RESID 8 (K): CB 33.039 33.039 32.833 0.206 RESID 8 (K): H 7.355 7.355 8.018 -0.663 RESID 9 (V): HA 4.306 4.306 4.555 -0.249 RESID 9 (V): CA 61.850 61.850 60.856 0.994 RESID 9 (V): CB 32.635 32.635 30.994 1.641 RESID 9 (V): H 7.570 7.570 7.570 0.000 RESID 13 (V): HA 3.728 3.728 3.306 0.422 RESID 13 (V): CA 65.941 65.941 64.743 1.198 RESID 13 (V): CB 32.053 32.053 31.382 0.671 RESID 13 (V): H 8.242 8.242 7.994 0.248 RESID 14 (V): HA 3.572 3.572 3.828 -0.256 RESID 14 (V): CA 66.827 66.827 65.480 1.347 RESID 14 (V): CB 31.394 31.394 30.597 0.797 RESID 14 (V): H 8.234 8.234 8.159 0.075 RESID 15 (G): CA 47.066 47.066 46.346 0.720 RESID 15 (G): H 8.285 8.285 8.314 -0.029 RESID 16 (A): HA 4.291 4.291 4.420 -0.129 RESID 16 (A): CA 54.931 54.931 53.142 1.789 RESID 16 (A): CB 18.502 18.502 19.477 -0.975 RESID 16 (A): H 7.830 7.830 7.718 0.112 RESID 17 (I): HA 3.745 3.745 3.891 -0.146 RESID 17 (I): CA 65.356 65.356 65.398 -0.042 RESID 17 (I): CB 38.103 38.103 37.721 0.382 RESID 17 (I): H 8.045 8.045 8.539 -0.494 RESID 18 (A): HA 4.035 4.035 4.148 -0.113 RESID 18 (A): CA 55.415 55.415 54.281 1.134 RESID 18 (A): CB 18.502 18.502 18.270 0.232 RESID 18 (A): H 8.467 8.467 7.726 0.741 RESID 19 (E): HA 3.984 3.984 4.138 -0.154 RESID 19 (E): CA 58.406 58.406 58.163 0.242 RESID 19 (E): CB 29.818 29.818 30.046 -0.228 RESID 19 (E): H 8.007 8.007 8.086 -0.079 RESID 20 (H): HA 4.265 4.265 4.558 -0.293 RESID 20 (H): CA 58.390 58.390 56.608 1.782 RESID 20 (H): CB 29.560 29.560 30.047 -0.487 RESID 20 (H): H 7.795 7.795 7.835 -0.040 N HA C CA CB H RESID 3 (F): ----- -0.138 ----- 1.144 -0.256 0.457 RESID 4 (G): ----- ----- ----- -0.565 ----- -0.448 RESID 5 (V): ----- -0.353 ----- 2.513 -0.412 0.228 RESID 6 (L): ----- 0.189 ----- -0.307 0.722 0.649 RESID 7 (A): ----- -0.120 ----- 0.062 0.354 0.348 RESID 8 (K): ----- 0.178 ----- -0.116 0.206 -0.663 RESID 9 (V): ----- -0.249 ----- 0.994 1.641 0.000 RESID 13 (V): ----- 0.422 ----- 1.198 0.671 0.248 RESID 14 (V): ----- -0.256 ----- 1.347 0.797 0.075 RESID 15 (G): ----- ----- ----- 0.720 ----- -0.029 RESID 16 (A): ----- -0.129 ----- 1.789 -0.975 0.112 RESID 17 (I): ----- -0.146 ----- -0.042 0.382 -0.494 RESID 18 (A): ----- -0.113 ----- 1.134 0.232 0.741 RESID 19 (E): ----- -0.154 ----- 0.242 -0.228 -0.079 RESID 20 (H): ----- -0.293 ----- 1.782 -0.487 -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 18 Average Difference: 0.067 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 16 Average Difference: -0.909 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.662 ppm Count: 14 Average Difference: -0.191 +/- 0.658 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 15 Average Difference: -0.074 +/- 0.400 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.435 -0.437 RESID 2 (L): CA 58.480 58.480 55.956 2.525 RESID 2 (L): CB 42.447 42.447 42.229 0.218 RESID 3 (F): HA 4.165 4.165 4.304 -0.139 RESID 3 (F): CA 61.601 61.601 60.516 1.085 RESID 3 (F): CB 37.969 37.969 38.204 -0.235 RESID 3 (F): H 8.946 8.946 8.485 0.461 RESID 4 (G): CA 46.903 46.903 47.293 -0.390 RESID 4 (G): H 8.199 8.199 8.573 -0.374 RESID 5 (V): HA 3.785 3.785 4.158 -0.373 RESID 5 (V): CA 65.813 65.813 63.154 2.659 RESID 5 (V): CB 31.877 31.877 32.036 -0.159 RESID 5 (V): H 7.715 7.715 7.600 0.115 RESID 6 (L): HA 3.973 3.973 3.816 0.157 RESID 6 (L): CA 57.499 57.499 57.946 -0.447 RESID 6 (L): CB 41.484 41.484 40.750 0.734 RESID 6 (L): H 8.016 8.016 7.454 0.562 RESID 7 (A): HA 3.893 3.893 4.014 -0.121 RESID 7 (A): CA 54.876 54.876 54.580 0.296 RESID 7 (A): CB 18.387 18.387 18.245 0.141 RESID 7 (A): H 8.133 8.133 7.756 0.377 RESID 8 (K): HA 4.188 4.188 4.343 -0.155 RESID 8 (K): CA 57.941 57.941 58.141 -0.199 RESID 8 (K): CB 33.039 33.039 33.061 -0.022 RESID 8 (K): H 7.355 7.355 8.100 -0.745 RESID 9 (V): HA 4.306 4.306 4.373 -0.067 RESID 9 (V): CA 61.850 61.850 60.650 1.200 RESID 9 (V): CB 32.635 32.635 31.866 0.769 RESID 9 (V): H 7.570 7.570 7.599 -0.029 RESID 13 (V): HA 3.728 3.728 3.785 -0.057 RESID 13 (V): CA 65.941 65.941 65.613 0.328 RESID 13 (V): CB 32.053 32.053 32.019 0.034 RESID 13 (V): H 8.242 8.242 8.125 0.117 RESID 14 (V): HA 3.572 3.572 3.785 -0.213 RESID 14 (V): CA 66.827 66.827 66.335 0.492 RESID 14 (V): CB 31.394 31.394 30.962 0.432 RESID 14 (V): H 8.234 8.234 8.143 0.091 RESID 15 (G): CA 47.066 47.066 46.774 0.292 RESID 15 (G): H 8.285 8.285 8.518 -0.233 RESID 16 (A): HA 4.291 4.291 4.386 -0.095 RESID 16 (A): CA 54.931 54.931 53.083 1.848 RESID 16 (A): CB 18.502 18.502 19.842 -1.340 RESID 16 (A): H 7.830 7.830 7.755 0.075 RESID 17 (I): HA 3.745 3.745 3.983 -0.238 RESID 17 (I): CA 65.356 65.356 65.479 -0.123 RESID 17 (I): CB 38.103 38.103 37.895 0.208 RESID 17 (I): H 8.045 8.045 8.639 -0.594 RESID 18 (A): HA 4.035 4.035 4.143 -0.108 RESID 18 (A): CA 55.415 55.415 53.809 1.606 RESID 18 (A): CB 18.502 18.502 18.404 0.098 RESID 18 (A): H 8.467 8.467 8.255 0.212 RESID 19 (E): HA 3.984 3.984 4.144 -0.160 RESID 19 (E): CA 58.406 58.406 58.025 0.381 RESID 19 (E): CB 29.818 29.818 30.089 -0.271 RESID 19 (E): H 8.007 8.007 8.191 -0.184 RESID 20 (H): HA 4.265 4.265 4.527 -0.262 RESID 20 (H): CA 58.390 58.390 56.789 1.601 RESID 20 (H): CB 29.560 29.560 30.269 -0.709 RESID 20 (H): H 7.795 7.795 7.852 -0.057 N HA C CA CB H RESID 3 (F): ----- -0.139 ----- 1.085 -0.235 0.461 RESID 4 (G): ----- ----- ----- -0.390 ----- -0.374 RESID 5 (V): ----- -0.373 ----- 2.659 -0.159 0.115 RESID 6 (L): ----- 0.157 ----- -0.447 0.734 0.562 RESID 7 (A): ----- -0.121 ----- 0.296 0.141 0.377 RESID 8 (K): ----- -0.155 ----- -0.199 -0.022 -0.745 RESID 9 (V): ----- -0.067 ----- 1.200 0.769 -0.029 RESID 13 (V): ----- -0.057 ----- 0.328 0.034 0.117 RESID 14 (V): ----- -0.213 ----- 0.492 0.432 0.091 RESID 15 (G): ----- ----- ----- 0.292 ----- -0.233 RESID 16 (A): ----- -0.095 ----- 1.848 -1.340 0.075 RESID 17 (I): ----- -0.238 ----- -0.123 0.208 -0.594 RESID 18 (A): ----- -0.108 ----- 1.606 0.098 0.212 RESID 19 (E): ----- -0.160 ----- 0.381 -0.271 -0.184 RESID 20 (H): ----- -0.262 ----- 1.601 -0.709 -0.057 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: 18 Average Difference: 0.104 +/- 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: 1.267 ppm Count: 16 Average Difference: -0.822 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 0.527 ppm Count: 14 Average Difference: 0.007 +/- 0.547 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 15 Average Difference: 0.014 +/- 0.368 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.170 -0.172 RESID 2 (L): CA 58.480 58.480 56.828 1.653 RESID 2 (L): CB 42.447 42.447 42.391 0.056 RESID 3 (F): HA 4.165 4.165 4.276 -0.111 RESID 3 (F): CA 61.601 61.601 60.617 0.984 RESID 3 (F): CB 37.969 37.969 38.069 -0.099 RESID 3 (F): H 8.946 8.946 8.450 0.496 RESID 4 (G): CA 46.903 46.903 47.154 -0.251 RESID 4 (G): H 8.199 8.199 8.532 -0.333 RESID 5 (V): HA 3.785 3.785 4.061 -0.276 RESID 5 (V): CA 65.813 65.813 63.381 2.432 RESID 5 (V): CB 31.877 31.877 32.302 -0.425 RESID 5 (V): H 7.715 7.715 7.685 0.030 RESID 6 (L): HA 3.973 3.973 3.820 0.153 RESID 6 (L): CA 57.499 57.499 57.766 -0.267 RESID 6 (L): CB 41.484 41.484 40.898 0.586 RESID 6 (L): H 8.016 8.016 7.428 0.588 RESID 7 (A): HA 3.893 3.893 4.029 -0.136 RESID 7 (A): CA 54.876 54.876 54.519 0.357 RESID 7 (A): CB 18.387 18.387 18.262 0.125 RESID 7 (A): H 8.133 8.133 7.789 0.344 RESID 8 (K): HA 4.188 4.188 4.330 -0.142 RESID 8 (K): CA 57.941 57.941 58.297 -0.356 RESID 8 (K): CB 33.039 33.039 33.061 -0.022 RESID 8 (K): H 7.355 7.355 8.056 -0.701 RESID 9 (V): HA 4.306 4.306 4.380 -0.074 RESID 9 (V): CA 61.850 61.850 61.123 0.727 RESID 9 (V): CB 32.635 32.635 31.743 0.892 RESID 9 (V): H 7.570 7.570 7.627 -0.057 RESID 13 (V): HA 3.728 3.728 3.835 -0.107 RESID 13 (V): CA 65.941 65.941 64.128 1.813 RESID 13 (V): CB 32.053 32.053 31.512 0.541 RESID 13 (V): H 8.242 8.242 8.124 0.118 RESID 14 (V): HA 3.572 3.572 3.813 -0.241 RESID 14 (V): CA 66.827 66.827 66.485 0.342 RESID 14 (V): CB 31.394 31.394 30.698 0.696 RESID 14 (V): H 8.234 8.234 8.359 -0.125 RESID 15 (G): CA 47.066 47.066 46.693 0.373 RESID 15 (G): H 8.285 8.285 8.448 -0.163 RESID 16 (A): HA 4.291 4.291 4.311 -0.020 RESID 16 (A): CA 54.931 54.931 53.421 1.510 RESID 16 (A): CB 18.502 18.502 19.765 -1.263 RESID 16 (A): H 7.830 7.830 7.771 0.059 RESID 17 (I): HA 3.745 3.745 4.060 -0.315 RESID 17 (I): CA 65.356 65.356 63.090 2.266 RESID 17 (I): CB 38.103 38.103 36.400 1.703 RESID 17 (I): H 8.045 8.045 8.673 -0.628 RESID 18 (A): HA 4.035 4.035 4.172 -0.137 RESID 18 (A): CA 55.415 55.415 53.721 1.694 RESID 18 (A): CB 18.502 18.502 18.424 0.078 RESID 18 (A): H 8.467 8.467 8.198 0.269 RESID 19 (E): HA 3.984 3.984 4.150 -0.166 RESID 19 (E): CA 58.406 58.406 57.964 0.442 RESID 19 (E): CB 29.818 29.818 30.125 -0.306 RESID 19 (E): H 8.007 8.007 8.179 -0.172 RESID 20 (H): HA 4.265 4.265 4.584 -0.319 RESID 20 (H): CA 58.390 58.390 56.851 1.539 RESID 20 (H): CB 29.560 29.560 30.336 -0.776 RESID 20 (H): H 7.795 7.795 7.865 -0.070 N HA C CA CB H RESID 3 (F): ----- -0.111 ----- 0.984 -0.099 0.496 RESID 4 (G): ----- ----- ----- -0.251 ----- -0.333 RESID 5 (V): ----- -0.276 ----- 2.432 -0.425 0.030 RESID 6 (L): ----- 0.153 ----- -0.267 0.586 0.588 RESID 7 (A): ----- -0.136 ----- 0.357 0.125 0.344 RESID 8 (K): ----- -0.142 ----- -0.356 -0.022 -0.701 RESID 9 (V): ----- -0.074 ----- 0.727 0.892 -0.057 RESID 13 (V): ----- -0.107 ----- 1.813 0.541 0.118 RESID 14 (V): ----- -0.241 ----- 0.342 0.696 -0.125 RESID 15 (G): ----- ----- ----- 0.373 ----- -0.163 RESID 16 (A): ----- -0.020 ----- 1.510 -1.263 0.059 RESID 17 (I): ----- -0.315 ----- 2.266 1.703 -0.628 RESID 18 (A): ----- -0.137 ----- 1.694 0.078 0.269 RESID 19 (E): ----- -0.166 ----- 0.442 -0.306 -0.172 RESID 20 (H): ----- -0.319 ----- 1.539 -0.776 -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: 0.173 ppm Count: 18 Average Difference: 0.097 +/- 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: 1.297 ppm Count: 16 Average Difference: -0.954 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.723 ppm Count: 14 Average Difference: -0.127 +/- 0.739 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 15 Average Difference: 0.023 +/- 0.365 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.300 -0.302 RESID 2 (L): CA 58.480 58.480 56.543 1.937 RESID 2 (L): CB 42.447 42.447 42.070 0.377 RESID 3 (F): HA 4.165 4.165 4.280 -0.115 RESID 3 (F): CA 61.601 61.601 60.611 0.990 RESID 3 (F): CB 37.969 37.969 38.188 -0.219 RESID 3 (F): H 8.946 8.946 8.443 0.503 RESID 4 (G): CA 46.903 46.903 47.214 -0.311 RESID 4 (G): H 8.199 8.199 8.573 -0.374 RESID 5 (V): HA 3.785 3.785 4.072 -0.287 RESID 5 (V): CA 65.813 65.813 63.521 2.292 RESID 5 (V): CB 31.877 31.877 32.348 -0.471 RESID 5 (V): H 7.715 7.715 7.541 0.174 RESID 6 (L): HA 3.973 3.973 3.812 0.161 RESID 6 (L): CA 57.499 57.499 57.752 -0.253 RESID 6 (L): CB 41.484 41.484 40.924 0.560 RESID 6 (L): H 8.016 8.016 7.414 0.602 RESID 7 (A): HA 3.893 3.893 4.020 -0.127 RESID 7 (A): CA 54.876 54.876 54.579 0.297 RESID 7 (A): CB 18.387 18.387 18.252 0.135 RESID 7 (A): H 8.133 8.133 7.763 0.370 RESID 8 (K): HA 4.188 4.188 4.342 -0.154 RESID 8 (K): CA 57.941 57.941 58.153 -0.212 RESID 8 (K): CB 33.039 33.039 33.071 -0.032 RESID 8 (K): H 7.355 7.355 8.098 -0.743 RESID 9 (V): HA 4.306 4.306 4.371 -0.065 RESID 9 (V): CA 61.850 61.850 60.657 1.193 RESID 9 (V): CB 32.635 32.635 31.867 0.768 RESID 9 (V): H 7.570 7.570 7.597 -0.027 RESID 13 (V): HA 3.728 3.728 3.859 -0.131 RESID 13 (V): CA 65.941 65.941 63.846 2.095 RESID 13 (V): CB 32.053 32.053 31.310 0.743 RESID 13 (V): H 8.242 8.242 8.150 0.092 RESID 14 (V): HA 3.572 3.572 3.843 -0.271 RESID 14 (V): CA 66.827 66.827 66.469 0.358 RESID 14 (V): CB 31.394 31.394 30.382 1.012 RESID 14 (V): H 8.234 8.234 8.361 -0.127 RESID 15 (G): CA 47.066 47.066 46.693 0.373 RESID 15 (G): H 8.285 8.285 8.574 -0.289 RESID 16 (A): HA 4.291 4.291 4.462 -0.171 RESID 16 (A): CA 54.931 54.931 52.986 1.945 RESID 16 (A): CB 18.502 18.502 19.823 -1.321 RESID 16 (A): H 7.830 7.830 7.749 0.081 RESID 17 (I): HA 3.745 3.745 3.945 -0.200 RESID 17 (I): CA 65.356 65.356 65.468 -0.112 RESID 17 (I): CB 38.103 38.103 37.876 0.227 RESID 17 (I): H 8.045 8.045 8.637 -0.592 RESID 18 (A): HA 4.035 4.035 4.166 -0.131 RESID 18 (A): CA 55.415 55.415 53.818 1.597 RESID 18 (A): CB 18.502 18.502 18.423 0.079 RESID 18 (A): H 8.467 8.467 8.257 0.210 RESID 19 (E): HA 3.984 3.984 4.143 -0.159 RESID 19 (E): CA 58.406 58.406 58.045 0.361 RESID 19 (E): CB 29.818 29.818 30.087 -0.269 RESID 19 (E): H 8.007 8.007 8.190 -0.183 RESID 20 (H): HA 4.265 4.265 4.589 -0.324 RESID 20 (H): CA 58.390 58.390 56.839 1.551 RESID 20 (H): CB 29.560 29.560 30.348 -0.788 RESID 20 (H): H 7.795 7.795 7.864 -0.069 N HA C CA CB H RESID 3 (F): ----- -0.115 ----- 0.990 -0.219 0.503 RESID 4 (G): ----- ----- ----- -0.311 ----- -0.374 RESID 5 (V): ----- -0.287 ----- 2.292 -0.471 0.174 RESID 6 (L): ----- 0.161 ----- -0.253 0.560 0.602 RESID 7 (A): ----- -0.127 ----- 0.297 0.135 0.370 RESID 8 (K): ----- -0.154 ----- -0.212 -0.032 -0.743 RESID 9 (V): ----- -0.065 ----- 1.193 0.768 -0.027 RESID 13 (V): ----- -0.131 ----- 2.095 0.743 0.092 RESID 14 (V): ----- -0.271 ----- 0.358 1.012 -0.127 RESID 15 (G): ----- ----- ----- 0.373 ----- -0.289 RESID 16 (A): ----- -0.171 ----- 1.945 -1.321 0.081 RESID 17 (I): ----- -0.200 ----- -0.112 0.227 -0.592 RESID 18 (A): ----- -0.131 ----- 1.597 0.079 0.210 RESID 19 (E): ----- -0.159 ----- 0.361 -0.269 -0.183 RESID 20 (H): ----- -0.324 ----- 1.551 -0.788 -0.069 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: 18 Average Difference: 0.107 +/- 0.154 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: 1.256 ppm Count: 16 Average Difference: -0.881 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.621 ppm Count: 14 Average Difference: -0.057 +/- 0.642 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 15 Average Difference: 0.025 +/- 0.379 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.250 -0.252 RESID 2 (L): CA 58.480 58.480 56.703 1.777 RESID 2 (L): CB 42.447 42.447 42.403 0.044 RESID 3 (F): HA 4.165 4.165 4.295 -0.130 RESID 3 (F): CA 61.601 61.601 60.343 1.258 RESID 3 (F): CB 37.969 37.969 38.151 -0.182 RESID 3 (F): H 8.946 8.946 8.435 0.511 RESID 4 (G): CA 46.903 46.903 47.232 -0.329 RESID 4 (G): H 8.199 8.199 8.490 -0.291 RESID 5 (V): HA 3.785 3.785 4.109 -0.324 RESID 5 (V): CA 65.813 65.813 63.616 2.197 RESID 5 (V): CB 31.877 31.877 32.147 -0.270 RESID 5 (V): H 7.715 7.715 7.648 0.067 RESID 6 (L): HA 3.973 3.973 3.798 0.175 RESID 6 (L): CA 57.499 57.499 57.856 -0.357 RESID 6 (L): CB 41.484 41.484 40.681 0.803 RESID 6 (L): H 8.016 8.016 7.444 0.572 RESID 7 (A): HA 3.893 3.893 3.997 -0.104 RESID 7 (A): CA 54.876 54.876 54.574 0.302 RESID 7 (A): CB 18.387 18.387 18.251 0.136 RESID 7 (A): H 8.133 8.133 7.729 0.404 RESID 8 (K): HA 4.188 4.188 4.335 -0.147 RESID 8 (K): CA 57.941 57.941 58.136 -0.195 RESID 8 (K): CB 33.039 33.039 32.956 0.083 RESID 8 (K): H 7.355 7.355 8.076 -0.721 RESID 9 (V): HA 4.306 4.306 4.373 -0.067 RESID 9 (V): CA 61.850 61.850 61.110 0.740 RESID 9 (V): CB 32.635 32.635 31.428 1.207 RESID 9 (V): H 7.570 7.570 7.631 -0.061 RESID 13 (V): HA 3.728 3.728 3.793 -0.065 RESID 13 (V): CA 65.941 65.941 65.596 0.345 RESID 13 (V): CB 32.053 32.053 32.022 0.031 RESID 13 (V): H 8.242 8.242 8.049 0.193 RESID 14 (V): HA 3.572 3.572 3.809 -0.237 RESID 14 (V): CA 66.827 66.827 66.329 0.498 RESID 14 (V): CB 31.394 31.394 30.545 0.849 RESID 14 (V): H 8.234 8.234 8.299 -0.065 RESID 15 (G): CA 47.066 47.066 46.651 0.415 RESID 15 (G): H 8.285 8.285 8.556 -0.271 RESID 16 (A): HA 4.291 4.291 4.282 0.009 RESID 16 (A): CA 54.931 54.931 53.431 1.500 RESID 16 (A): CB 18.502 18.502 19.680 -1.179 RESID 16 (A): H 7.830 7.830 7.691 0.139 RESID 17 (I): HA 3.745 3.745 3.957 -0.212 RESID 17 (I): CA 65.356 65.356 65.409 -0.053 RESID 17 (I): CB 38.103 38.103 37.907 0.196 RESID 17 (I): H 8.045 8.045 8.532 -0.487 RESID 18 (A): HA 4.035 4.035 4.300 -0.265 RESID 18 (A): CA 55.415 55.415 54.046 1.369 RESID 18 (A): CB 18.502 18.502 18.361 0.141 RESID 18 (A): H 8.467 8.467 8.289 0.178 RESID 19 (E): HA 3.984 3.984 4.194 -0.210 RESID 19 (E): CA 58.406 58.406 58.099 0.307 RESID 19 (E): CB 29.818 29.818 30.096 -0.278 RESID 19 (E): H 8.007 8.007 8.226 -0.219 RESID 20 (H): HA 4.265 4.265 4.558 -0.293 RESID 20 (H): CA 58.390 58.390 56.404 1.986 RESID 20 (H): CB 29.560 29.560 30.194 -0.634 RESID 20 (H): H 7.795 7.795 7.896 -0.101 N HA C CA CB H RESID 3 (F): ----- -0.130 ----- 1.258 -0.182 0.511 RESID 4 (G): ----- ----- ----- -0.329 ----- -0.291 RESID 5 (V): ----- -0.324 ----- 2.197 -0.270 0.067 RESID 6 (L): ----- 0.175 ----- -0.357 0.803 0.572 RESID 7 (A): ----- -0.104 ----- 0.302 0.136 0.404 RESID 8 (K): ----- -0.147 ----- -0.195 0.083 -0.721 RESID 9 (V): ----- -0.067 ----- 0.740 1.207 -0.061 RESID 13 (V): ----- -0.065 ----- 0.345 0.031 0.193 RESID 14 (V): ----- -0.237 ----- 0.498 0.849 -0.065 RESID 15 (G): ----- ----- ----- 0.415 ----- -0.271 RESID 16 (A): ----- 0.009 ----- 1.500 -1.179 0.139 RESID 17 (I): ----- -0.212 ----- -0.053 0.196 -0.487 RESID 18 (A): ----- -0.265 ----- 1.369 0.141 0.178 RESID 19 (E): ----- -0.210 ----- 0.307 -0.278 -0.219 RESID 20 (H): ----- -0.293 ----- 1.986 -0.634 -0.101 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: 18 Average Difference: 0.103 +/- 0.154 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: 1.095 ppm Count: 16 Average Difference: -0.735 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 0.591 ppm Count: 14 Average Difference: -0.068 +/- 0.609 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 15 Average Difference: 0.010 +/- 0.361 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.711 -0.713 RESID 2 (L): CA 58.480 58.480 54.966 3.514 RESID 2 (L): CB 42.447 42.447 42.225 0.222 RESID 3 (F): HA 4.165 4.165 4.478 -0.313 RESID 3 (F): CA 61.601 61.601 59.999 1.602 RESID 3 (F): CB 37.969 37.969 38.339 -0.370 RESID 3 (F): H 8.946 8.946 8.365 0.581 RESID 4 (G): CA 46.903 46.903 47.652 -0.749 RESID 4 (G): H 8.199 8.199 8.726 -0.527 RESID 5 (V): HA 3.785 3.785 4.135 -0.350 RESID 5 (V): CA 65.813 65.813 62.568 3.245 RESID 5 (V): CB 31.877 31.877 32.132 -0.255 RESID 5 (V): H 7.715 7.715 7.353 0.362 RESID 6 (L): HA 3.973 3.973 3.789 0.184 RESID 6 (L): CA 57.499 57.499 57.722 -0.223 RESID 6 (L): CB 41.484 41.484 40.781 0.703 RESID 6 (L): H 8.016 8.016 7.418 0.598 RESID 7 (A): HA 3.893 3.893 3.980 -0.087 RESID 7 (A): CA 54.876 54.876 54.741 0.135 RESID 7 (A): CB 18.387 18.387 17.998 0.389 RESID 7 (A): H 8.133 8.133 7.765 0.368 RESID 8 (K): HA 4.188 4.188 3.984 0.204 RESID 8 (K): CA 57.941 57.941 58.138 -0.197 RESID 8 (K): CB 33.039 33.039 32.846 0.193 RESID 8 (K): H 7.355 7.355 7.999 -0.644 RESID 9 (V): HA 4.306 4.306 4.515 -0.209 RESID 9 (V): CA 61.850 61.850 61.352 0.497 RESID 9 (V): CB 32.635 32.635 31.987 0.648 RESID 9 (V): H 7.570 7.570 7.524 0.046 RESID 13 (V): HA 3.728 3.728 3.278 0.450 RESID 13 (V): CA 65.941 65.941 65.512 0.429 RESID 13 (V): CB 32.053 32.053 31.630 0.423 RESID 13 (V): H 8.242 8.242 8.098 0.144 RESID 14 (V): HA 3.572 3.572 3.775 -0.203 RESID 14 (V): CA 66.827 66.827 65.671 1.155 RESID 14 (V): CB 31.394 31.394 31.036 0.358 RESID 14 (V): H 8.234 8.234 8.174 0.060 RESID 15 (G): CA 47.066 47.066 46.337 0.729 RESID 15 (G): H 8.285 8.285 8.249 0.036 RESID 16 (A): HA 4.291 4.291 4.421 -0.130 RESID 16 (A): CA 54.931 54.931 53.140 1.791 RESID 16 (A): CB 18.502 18.502 19.477 -0.975 RESID 16 (A): H 7.830 7.830 7.708 0.122 RESID 17 (I): HA 3.745 3.745 3.893 -0.148 RESID 17 (I): CA 65.356 65.356 65.389 -0.033 RESID 17 (I): CB 38.103 38.103 37.724 0.379 RESID 17 (I): H 8.045 8.045 8.579 -0.534 RESID 18 (A): HA 4.035 4.035 4.157 -0.122 RESID 18 (A): CA 55.415 55.415 54.180 1.235 RESID 18 (A): CB 18.502 18.502 18.246 0.256 RESID 18 (A): H 8.467 8.467 7.726 0.741 RESID 19 (E): HA 3.984 3.984 4.124 -0.140 RESID 19 (E): CA 58.406 58.406 58.136 0.270 RESID 19 (E): CB 29.818 29.818 30.066 -0.248 RESID 19 (E): H 8.007 8.007 8.118 -0.111 RESID 20 (H): HA 4.265 4.265 4.552 -0.287 RESID 20 (H): CA 58.390 58.390 56.659 1.731 RESID 20 (H): CB 29.560 29.560 30.082 -0.522 RESID 20 (H): H 7.795 7.795 7.833 -0.038 N HA C CA CB H RESID 3 (F): ----- -0.313 ----- 1.602 -0.370 0.581 RESID 4 (G): ----- ----- ----- -0.749 ----- -0.527 RESID 5 (V): ----- -0.350 ----- 3.245 -0.255 0.362 RESID 6 (L): ----- 0.184 ----- -0.223 0.703 0.598 RESID 7 (A): ----- -0.087 ----- 0.135 0.389 0.368 RESID 8 (K): ----- 0.204 ----- -0.197 0.193 -0.644 RESID 9 (V): ----- -0.209 ----- 0.497 0.648 0.046 RESID 13 (V): ----- 0.450 ----- 0.429 0.423 0.144 RESID 14 (V): ----- -0.203 ----- 1.155 0.358 0.060 RESID 15 (G): ----- ----- ----- 0.729 ----- 0.036 RESID 16 (A): ----- -0.130 ----- 1.791 -0.975 0.122 RESID 17 (I): ----- -0.148 ----- -0.033 0.379 -0.534 RESID 18 (A): ----- -0.122 ----- 1.235 0.256 0.741 RESID 19 (E): ----- -0.140 ----- 0.270 -0.248 -0.111 RESID 20 (H): ----- -0.287 ----- 1.731 -0.522 -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 18 Average Difference: 0.080 +/- 0.266 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: 1.504 ppm Count: 16 Average Difference: -0.946 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 0.475 ppm Count: 14 Average Difference: -0.086 +/- 0.485 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 15 Average Difference: -0.080 +/- 0.418 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.434 -0.436 RESID 2 (L): CA 58.480 58.480 56.355 2.125 RESID 2 (L): CB 42.447 42.447 42.295 0.152 RESID 3 (F): HA 4.165 4.165 4.303 -0.138 RESID 3 (F): CA 61.601 61.601 60.418 1.183 RESID 3 (F): CB 37.969 37.969 38.092 -0.123 RESID 3 (F): H 8.946 8.946 8.483 0.463 RESID 4 (G): CA 46.903 46.903 47.269 -0.366 RESID 4 (G): H 8.199 8.199 8.555 -0.356 RESID 5 (V): HA 3.785 3.785 4.141 -0.356 RESID 5 (V): CA 65.813 65.813 63.412 2.401 RESID 5 (V): CB 31.877 31.877 32.068 -0.191 RESID 5 (V): H 7.715 7.715 7.704 0.011 RESID 6 (L): HA 3.973 3.973 3.808 0.165 RESID 6 (L): CA 57.499 57.499 57.904 -0.405 RESID 6 (L): CB 41.484 41.484 40.685 0.799 RESID 6 (L): H 8.016 8.016 7.452 0.564 RESID 7 (A): HA 3.893 3.893 4.016 -0.123 RESID 7 (A): CA 54.876 54.876 54.536 0.340 RESID 7 (A): CB 18.387 18.387 18.250 0.137 RESID 7 (A): H 8.133 8.133 7.767 0.366 RESID 8 (K): HA 4.188 4.188 4.328 -0.140 RESID 8 (K): CA 57.941 57.941 58.376 -0.434 RESID 8 (K): CB 33.039 33.039 33.125 -0.086 RESID 8 (K): H 7.355 7.355 8.067 -0.712 RESID 9 (V): HA 4.306 4.306 4.372 -0.066 RESID 9 (V): CA 61.850 61.850 60.703 1.147 RESID 9 (V): CB 32.635 32.635 31.893 0.741 RESID 9 (V): H 7.570 7.570 7.587 -0.017 RESID 13 (V): HA 3.728 3.728 3.846 -0.118 RESID 13 (V): CA 65.941 65.941 63.964 1.977 RESID 13 (V): CB 32.053 32.053 31.193 0.860 RESID 13 (V): H 8.242 8.242 8.236 0.006 RESID 14 (V): HA 3.572 3.572 3.818 -0.246 RESID 14 (V): CA 66.827 66.827 66.069 0.758 RESID 14 (V): CB 31.394 31.394 30.769 0.625 RESID 14 (V): H 8.234 8.234 8.312 -0.078 RESID 15 (G): CA 47.066 47.066 46.732 0.334 RESID 15 (G): H 8.285 8.285 7.901 0.384 RESID 16 (A): HA 4.291 4.291 4.305 -0.014 RESID 16 (A): CA 54.931 54.931 53.477 1.454 RESID 16 (A): CB 18.502 18.502 19.724 -1.222 RESID 16 (A): H 7.830 7.830 7.803 0.027 RESID 17 (I): HA 3.745 3.745 3.984 -0.239 RESID 17 (I): CA 65.356 65.356 65.476 -0.120 RESID 17 (I): CB 38.103 38.103 37.883 0.220 RESID 17 (I): H 8.045 8.045 8.556 -0.511 RESID 18 (A): HA 4.035 4.035 4.146 -0.111 RESID 18 (A): CA 55.415 55.415 53.842 1.573 RESID 18 (A): CB 18.502 18.502 18.463 0.039 RESID 18 (A): H 8.467 8.467 8.176 0.291 RESID 19 (E): HA 3.984 3.984 4.188 -0.204 RESID 19 (E): CA 58.406 58.406 57.934 0.472 RESID 19 (E): CB 29.818 29.818 29.956 -0.138 RESID 19 (E): H 8.007 8.007 8.188 -0.180 RESID 20 (H): HA 4.265 4.265 4.552 -0.287 RESID 20 (H): CA 58.390 58.390 56.746 1.644 RESID 20 (H): CB 29.560 29.560 30.217 -0.657 RESID 20 (H): H 7.795 7.795 7.876 -0.081 N HA C CA CB H RESID 3 (F): ----- -0.138 ----- 1.183 -0.123 0.463 RESID 4 (G): ----- ----- ----- -0.366 ----- -0.356 RESID 5 (V): ----- -0.356 ----- 2.401 -0.191 0.011 RESID 6 (L): ----- 0.165 ----- -0.405 0.799 0.564 RESID 7 (A): ----- -0.123 ----- 0.340 0.137 0.366 RESID 8 (K): ----- -0.140 ----- -0.434 -0.086 -0.712 RESID 9 (V): ----- -0.066 ----- 1.147 0.741 -0.017 RESID 13 (V): ----- -0.118 ----- 1.977 0.860 0.006 RESID 14 (V): ----- -0.246 ----- 0.758 0.625 -0.078 RESID 15 (G): ----- ----- ----- 0.334 ----- 0.384 RESID 16 (A): ----- -0.014 ----- 1.454 -1.222 0.027 RESID 17 (I): ----- -0.239 ----- -0.120 0.220 -0.511 RESID 18 (A): ----- -0.111 ----- 1.573 0.039 0.291 RESID 19 (E): ----- -0.204 ----- 0.472 -0.138 -0.180 RESID 20 (H): ----- -0.287 ----- 1.644 -0.657 -0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 18 Average Difference: 0.107 +/- 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: 1.268 ppm Count: 16 Average Difference: -0.880 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 0.561 ppm Count: 14 Average Difference: -0.083 +/- 0.576 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 15 Average Difference: -0.012 +/- 0.362 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.329 -0.331 RESID 2 (L): CA 58.480 58.480 56.342 2.138 RESID 2 (L): CB 42.447 42.447 41.996 0.451 RESID 3 (F): HA 4.165 4.165 4.309 -0.144 RESID 3 (F): CA 61.601 61.601 60.522 1.079 RESID 3 (F): CB 37.969 37.969 38.158 -0.189 RESID 3 (F): H 8.946 8.946 8.464 0.482 RESID 4 (G): CA 46.903 46.903 47.487 -0.584 RESID 4 (G): H 8.199 8.199 8.534 -0.335 RESID 5 (V): HA 3.785 3.785 4.159 -0.374 RESID 5 (V): CA 65.813 65.813 62.916 2.897 RESID 5 (V): CB 31.877 31.877 32.207 -0.330 RESID 5 (V): H 7.715 7.715 7.538 0.177 RESID 6 (L): HA 3.973 3.973 3.773 0.200 RESID 6 (L): CA 57.499 57.499 57.877 -0.378 RESID 6 (L): CB 41.484 41.484 40.710 0.774 RESID 6 (L): H 8.016 8.016 7.382 0.634 RESID 7 (A): HA 3.893 3.893 4.049 -0.156 RESID 7 (A): CA 54.876 54.876 54.575 0.301 RESID 7 (A): CB 18.387 18.387 18.164 0.223 RESID 7 (A): H 8.133 8.133 7.792 0.341 RESID 8 (K): HA 4.188 4.188 3.990 0.198 RESID 8 (K): CA 57.941 57.941 58.326 -0.385 RESID 8 (K): CB 33.039 33.039 32.879 0.160 RESID 8 (K): H 7.355 7.355 7.967 -0.612 RESID 9 (V): HA 4.306 4.306 4.419 -0.113 RESID 9 (V): CA 61.850 61.850 60.961 0.889 RESID 9 (V): CB 32.635 32.635 31.979 0.656 RESID 9 (V): H 7.570 7.570 7.570 0.000 RESID 13 (V): HA 3.728 3.728 3.351 0.377 RESID 13 (V): CA 65.941 65.941 65.087 0.854 RESID 13 (V): CB 32.053 32.053 31.308 0.745 RESID 13 (V): H 8.242 8.242 8.348 -0.106 RESID 14 (V): HA 3.572 3.572 3.728 -0.156 RESID 14 (V): CA 66.827 66.827 65.650 1.177 RESID 14 (V): CB 31.394 31.394 31.075 0.319 RESID 14 (V): H 8.234 8.234 8.338 -0.104 RESID 15 (G): CA 47.066 47.066 46.693 0.373 RESID 15 (G): H 8.285 8.285 7.666 0.619 RESID 16 (A): HA 4.291 4.291 4.446 -0.155 RESID 16 (A): CA 54.931 54.931 53.363 1.568 RESID 16 (A): CB 18.502 18.502 19.517 -1.016 RESID 16 (A): H 7.830 7.830 7.740 0.090 RESID 17 (I): HA 3.745 3.745 4.019 -0.274 RESID 17 (I): CA 65.356 65.356 63.134 2.222 RESID 17 (I): CB 38.103 38.103 36.366 1.737 RESID 17 (I): H 8.045 8.045 8.614 -0.569 RESID 18 (A): HA 4.035 4.035 4.143 -0.108 RESID 18 (A): CA 55.415 55.415 53.814 1.601 RESID 18 (A): CB 18.502 18.502 18.464 0.038 RESID 18 (A): H 8.467 8.467 7.842 0.625 RESID 19 (E): HA 3.984 3.984 4.157 -0.173 RESID 19 (E): CA 58.406 58.406 58.009 0.397 RESID 19 (E): CB 29.818 29.818 30.118 -0.300 RESID 19 (E): H 8.007 8.007 8.106 -0.099 RESID 20 (H): HA 4.265 4.265 4.574 -0.309 RESID 20 (H): CA 58.390 58.390 56.826 1.564 RESID 20 (H): CB 29.560 29.560 30.265 -0.705 RESID 20 (H): H 7.795 7.795 7.860 -0.065 N HA C CA CB H RESID 3 (F): ----- -0.144 ----- 1.079 -0.189 0.482 RESID 4 (G): ----- ----- ----- -0.584 ----- -0.335 RESID 5 (V): ----- -0.374 ----- 2.897 -0.330 0.177 RESID 6 (L): ----- 0.200 ----- -0.378 0.774 0.634 RESID 7 (A): ----- -0.156 ----- 0.301 0.223 0.341 RESID 8 (K): ----- 0.198 ----- -0.385 0.160 -0.612 RESID 9 (V): ----- -0.113 ----- 0.889 0.656 0.000 RESID 13 (V): ----- 0.377 ----- 0.854 0.745 -0.106 RESID 14 (V): ----- -0.156 ----- 1.177 0.319 -0.104 RESID 15 (G): ----- ----- ----- 0.373 ----- 0.619 RESID 16 (A): ----- -0.155 ----- 1.568 -1.016 0.090 RESID 17 (I): ----- -0.274 ----- 2.222 1.737 -0.569 RESID 18 (A): ----- -0.108 ----- 1.601 0.038 0.625 RESID 19 (E): ----- -0.173 ----- 0.397 -0.300 -0.099 RESID 20 (H): ----- -0.309 ----- 1.564 -0.705 -0.065 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 18 Average Difference: 0.056 +/- 0.219 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: 1.380 ppm Count: 16 Average Difference: -0.982 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 0.694 ppm Count: 14 Average Difference: -0.183 +/- 0.695 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 15 Average Difference: -0.072 +/- 0.408 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.522 -0.524 RESID 2 (L): CA 58.480 58.480 55.740 2.740 RESID 2 (L): CB 42.447 42.447 42.481 -0.034 RESID 3 (F): HA 4.165 4.165 4.292 -0.127 RESID 3 (F): CA 61.601 61.601 60.420 1.181 RESID 3 (F): CB 37.969 37.969 38.179 -0.210 RESID 3 (F): H 8.946 8.946 8.505 0.441 RESID 4 (G): CA 46.903 46.903 47.173 -0.270 RESID 4 (G): H 8.199 8.199 8.641 -0.442 RESID 5 (V): HA 3.785 3.785 4.041 -0.256 RESID 5 (V): CA 65.813 65.813 63.427 2.386 RESID 5 (V): CB 31.877 31.877 32.324 -0.447 RESID 5 (V): H 7.715 7.715 7.621 0.094 RESID 6 (L): HA 3.973 3.973 3.784 0.189 RESID 6 (L): CA 57.499 57.499 57.721 -0.222 RESID 6 (L): CB 41.484 41.484 40.845 0.639 RESID 6 (L): H 8.016 8.016 7.392 0.624 RESID 7 (A): HA 3.893 3.893 4.043 -0.150 RESID 7 (A): CA 54.876 54.876 54.584 0.292 RESID 7 (A): CB 18.387 18.387 18.156 0.231 RESID 7 (A): H 8.133 8.133 7.773 0.360 RESID 8 (K): HA 4.188 4.188 3.990 0.198 RESID 8 (K): CA 57.941 57.941 58.356 -0.415 RESID 8 (K): CB 33.039 33.039 32.903 0.136 RESID 8 (K): H 7.355 7.355 7.972 -0.617 RESID 9 (V): HA 4.306 4.306 4.421 -0.115 RESID 9 (V): CA 61.850 61.850 60.954 0.896 RESID 9 (V): CB 32.635 32.635 31.977 0.658 RESID 9 (V): H 7.570 7.570 7.572 -0.002 RESID 13 (V): HA 3.728 3.728 3.377 0.351 RESID 13 (V): CA 65.941 65.941 65.365 0.576 RESID 13 (V): CB 32.053 32.053 31.546 0.507 RESID 13 (V): H 8.242 8.242 8.264 -0.022 RESID 14 (V): HA 3.572 3.572 3.779 -0.207 RESID 14 (V): CA 66.827 66.827 65.906 0.921 RESID 14 (V): CB 31.394 31.394 30.553 0.841 RESID 14 (V): H 8.234 8.234 8.393 -0.159 RESID 15 (G): CA 47.066 47.066 46.630 0.436 RESID 15 (G): H 8.285 8.285 7.712 0.573 RESID 16 (A): HA 4.291 4.291 4.413 -0.122 RESID 16 (A): CA 54.931 54.931 52.971 1.960 RESID 16 (A): CB 18.502 18.502 19.860 -1.359 RESID 16 (A): H 7.830 7.830 7.774 0.056 RESID 17 (I): HA 3.745 3.745 4.018 -0.273 RESID 17 (I): CA 65.356 65.356 63.136 2.220 RESID 17 (I): CB 38.103 38.103 36.363 1.740 RESID 17 (I): H 8.045 8.045 8.614 -0.569 RESID 18 (A): HA 4.035 4.035 4.149 -0.114 RESID 18 (A): CA 55.415 55.415 53.745 1.670 RESID 18 (A): CB 18.502 18.502 18.370 0.132 RESID 18 (A): H 8.467 8.467 7.915 0.552 RESID 19 (E): HA 3.984 3.984 4.141 -0.157 RESID 19 (E): CA 58.406 58.406 58.086 0.320 RESID 19 (E): CB 29.818 29.818 30.065 -0.247 RESID 19 (E): H 8.007 8.007 8.173 -0.166 RESID 20 (H): HA 4.265 4.265 4.577 -0.312 RESID 20 (H): CA 58.390 58.390 56.853 1.537 RESID 20 (H): CB 29.560 29.560 30.327 -0.767 RESID 20 (H): H 7.795 7.795 7.848 -0.053 N HA C CA CB H RESID 3 (F): ----- -0.127 ----- 1.181 -0.210 0.441 RESID 4 (G): ----- ----- ----- -0.270 ----- -0.442 RESID 5 (V): ----- -0.256 ----- 2.386 -0.447 0.094 RESID 6 (L): ----- 0.189 ----- -0.222 0.639 0.624 RESID 7 (A): ----- -0.150 ----- 0.292 0.231 0.360 RESID 8 (K): ----- 0.198 ----- -0.415 0.136 -0.617 RESID 9 (V): ----- -0.115 ----- 0.896 0.658 -0.002 RESID 13 (V): ----- 0.351 ----- 0.576 0.507 -0.022 RESID 14 (V): ----- -0.207 ----- 0.921 0.841 -0.159 RESID 15 (G): ----- ----- ----- 0.436 ----- 0.573 RESID 16 (A): ----- -0.122 ----- 1.960 -1.359 0.056 RESID 17 (I): ----- -0.273 ----- 2.220 1.740 -0.569 RESID 18 (A): ----- -0.114 ----- 1.670 0.132 0.552 RESID 19 (E): ----- -0.157 ----- 0.320 -0.247 -0.166 RESID 20 (H): ----- -0.312 ----- 1.537 -0.767 -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: 0.226 ppm Count: 18 Average Difference: 0.066 +/- 0.223 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: 1.396 ppm Count: 16 Average Difference: -1.014 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.740 ppm Count: 14 Average Difference: -0.130 +/- 0.756 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 15 Average Difference: -0.045 +/- 0.404 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.193 -0.195 RESID 2 (L): CA 58.480 58.480 56.342 2.138 RESID 2 (L): CB 42.447 42.447 42.362 0.085 RESID 3 (F): HA 4.165 4.165 4.262 -0.097 RESID 3 (F): CA 61.601 61.601 60.489 1.112 RESID 3 (F): CB 37.969 37.969 38.110 -0.141 RESID 3 (F): H 8.946 8.946 8.445 0.501 RESID 4 (G): CA 46.903 46.903 47.472 -0.569 RESID 4 (G): H 8.199 8.199 8.587 -0.388 RESID 5 (V): HA 3.785 3.785 4.177 -0.392 RESID 5 (V): CA 65.813 65.813 62.712 3.101 RESID 5 (V): CB 31.877 31.877 32.135 -0.257 RESID 5 (V): H 7.715 7.715 7.667 0.048 RESID 6 (L): HA 3.973 3.973 3.788 0.185 RESID 6 (L): CA 57.499 57.499 57.932 -0.433 RESID 6 (L): CB 41.484 41.484 40.750 0.734 RESID 6 (L): H 8.016 8.016 7.397 0.619 RESID 7 (A): HA 3.893 3.893 4.060 -0.167 RESID 7 (A): CA 54.876 54.876 54.623 0.252 RESID 7 (A): CB 18.387 18.387 18.158 0.229 RESID 7 (A): H 8.133 8.133 7.793 0.340 RESID 8 (K): HA 4.188 4.188 3.998 0.190 RESID 8 (K): CA 57.941 57.941 58.389 -0.448 RESID 8 (K): CB 33.039 33.039 32.902 0.137 RESID 8 (K): H 7.355 7.355 8.001 -0.646 RESID 9 (V): HA 4.306 4.306 4.436 -0.130 RESID 9 (V): CA 61.850 61.850 60.949 0.901 RESID 9 (V): CB 32.635 32.635 31.965 0.670 RESID 9 (V): H 7.570 7.570 7.591 -0.021 RESID 13 (V): HA 3.728 3.728 3.344 0.384 RESID 13 (V): CA 65.941 65.941 65.379 0.562 RESID 13 (V): CB 32.053 32.053 31.968 0.085 RESID 13 (V): H 8.242 8.242 8.085 0.157 RESID 14 (V): HA 3.572 3.572 3.743 -0.171 RESID 14 (V): CA 66.827 66.827 65.864 0.963 RESID 14 (V): CB 31.394 31.394 30.739 0.655 RESID 14 (V): H 8.234 8.234 8.340 -0.106 RESID 15 (G): CA 47.066 47.066 46.626 0.440 RESID 15 (G): H 8.285 8.285 7.712 0.573 RESID 16 (A): HA 4.291 4.291 4.450 -0.159 RESID 16 (A): CA 54.931 54.931 53.361 1.570 RESID 16 (A): CB 18.502 18.502 19.525 -1.023 RESID 16 (A): H 7.830 7.830 7.747 0.083 RESID 17 (I): HA 3.745 3.745 4.052 -0.307 RESID 17 (I): CA 65.356 65.356 63.159 2.197 RESID 17 (I): CB 38.103 38.103 36.400 1.704 RESID 17 (I): H 8.045 8.045 8.629 -0.584 RESID 18 (A): HA 4.035 4.035 4.123 -0.088 RESID 18 (A): CA 55.415 55.415 53.849 1.566 RESID 18 (A): CB 18.502 18.502 18.477 0.025 RESID 18 (A): H 8.467 8.467 7.841 0.626 RESID 19 (E): HA 3.984 3.984 4.169 -0.185 RESID 19 (E): CA 58.406 58.406 57.888 0.518 RESID 19 (E): CB 29.818 29.818 30.078 -0.259 RESID 19 (E): H 8.007 8.007 8.096 -0.089 RESID 20 (H): HA 4.265 4.265 4.514 -0.249 RESID 20 (H): CA 58.390 58.390 56.763 1.627 RESID 20 (H): CB 29.560 29.560 30.184 -0.624 RESID 20 (H): H 7.795 7.795 7.845 -0.050 N HA C CA CB H RESID 3 (F): ----- -0.097 ----- 1.112 -0.141 0.501 RESID 4 (G): ----- ----- ----- -0.569 ----- -0.388 RESID 5 (V): ----- -0.392 ----- 3.101 -0.257 0.048 RESID 6 (L): ----- 0.185 ----- -0.433 0.734 0.619 RESID 7 (A): ----- -0.167 ----- 0.252 0.229 0.340 RESID 8 (K): ----- 0.190 ----- -0.448 0.137 -0.646 RESID 9 (V): ----- -0.130 ----- 0.901 0.670 -0.021 RESID 13 (V): ----- 0.384 ----- 0.562 0.085 0.157 RESID 14 (V): ----- -0.171 ----- 0.963 0.655 -0.106 RESID 15 (G): ----- ----- ----- 0.440 ----- 0.573 RESID 16 (A): ----- -0.159 ----- 1.570 -1.023 0.083 RESID 17 (I): ----- -0.307 ----- 2.197 1.704 -0.584 RESID 18 (A): ----- -0.088 ----- 1.566 0.025 0.626 RESID 19 (E): ----- -0.185 ----- 0.518 -0.259 -0.089 RESID 20 (H): ----- -0.249 ----- 1.627 -0.624 -0.050 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: 18 Average Difference: 0.051 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 16 Average Difference: -0.969 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.654 ppm Count: 14 Average Difference: -0.144 +/- 0.662 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 15 Average Difference: -0.071 +/- 0.410 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.654 -0.656 RESID 2 (L): CA 58.480 58.480 55.583 2.897 RESID 2 (L): CB 42.447 42.447 42.458 -0.011 RESID 3 (F): HA 4.165 4.165 4.271 -0.106 RESID 3 (F): CA 61.601 61.601 60.487 1.114 RESID 3 (F): CB 37.969 37.969 38.330 -0.361 RESID 3 (F): H 8.946 8.946 8.459 0.487 RESID 4 (G): CA 46.903 46.903 47.233 -0.330 RESID 4 (G): H 8.199 8.199 8.666 -0.467 RESID 5 (V): HA 3.785 3.785 4.081 -0.296 RESID 5 (V): CA 65.813 65.813 63.618 2.195 RESID 5 (V): CB 31.877 31.877 32.368 -0.491 RESID 5 (V): H 7.715 7.715 7.544 0.171 RESID 6 (L): HA 3.973 3.973 3.799 0.174 RESID 6 (L): CA 57.499 57.499 57.738 -0.239 RESID 6 (L): CB 41.484 41.484 40.890 0.594 RESID 6 (L): H 8.016 8.016 7.404 0.612 RESID 7 (A): HA 3.893 3.893 4.013 -0.120 RESID 7 (A): CA 54.876 54.876 54.574 0.302 RESID 7 (A): CB 18.387 18.387 18.239 0.148 RESID 7 (A): H 8.133 8.133 7.759 0.374 RESID 8 (K): HA 4.188 4.188 4.331 -0.143 RESID 8 (K): CA 57.941 57.941 58.273 -0.332 RESID 8 (K): CB 33.039 33.039 33.011 0.028 RESID 8 (K): H 7.355 7.355 8.078 -0.723 RESID 9 (V): HA 4.306 4.306 4.375 -0.069 RESID 9 (V): CA 61.850 61.850 61.129 0.721 RESID 9 (V): CB 32.635 32.635 31.472 1.163 RESID 9 (V): H 7.570 7.570 7.645 -0.075 RESID 13 (V): HA 3.728 3.728 3.831 -0.103 RESID 13 (V): CA 65.941 65.941 63.902 2.039 RESID 13 (V): CB 32.053 32.053 31.335 0.718 RESID 13 (V): H 8.242 8.242 8.223 0.019 RESID 14 (V): HA 3.572 3.572 3.760 -0.188 RESID 14 (V): CA 66.827 66.827 66.072 0.755 RESID 14 (V): CB 31.394 31.394 31.191 0.203 RESID 14 (V): H 8.234 8.234 8.277 -0.043 RESID 15 (G): CA 47.066 47.066 46.663 0.403 RESID 15 (G): H 8.285 8.285 7.783 0.502 RESID 16 (A): HA 4.291 4.291 4.453 -0.162 RESID 16 (A): CA 54.931 54.931 53.206 1.725 RESID 16 (A): CB 18.502 18.502 19.573 -1.071 RESID 16 (A): H 7.830 7.830 7.860 -0.030 RESID 17 (I): HA 3.745 3.745 3.948 -0.203 RESID 17 (I): CA 65.356 65.356 65.463 -0.106 RESID 17 (I): CB 38.103 38.103 37.845 0.258 RESID 17 (I): H 8.045 8.045 8.460 -0.415 RESID 18 (A): HA 4.035 4.035 4.161 -0.126 RESID 18 (A): CA 55.415 55.415 53.901 1.514 RESID 18 (A): CB 18.502 18.502 18.456 0.046 RESID 18 (A): H 8.467 8.467 8.096 0.371 RESID 19 (E): HA 3.984 3.984 4.182 -0.198 RESID 19 (E): CA 58.406 58.406 57.954 0.452 RESID 19 (E): CB 29.818 29.818 29.953 -0.135 RESID 19 (E): H 8.007 8.007 8.183 -0.176 RESID 20 (H): HA 4.265 4.265 4.599 -0.334 RESID 20 (H): CA 58.390 58.390 56.766 1.624 RESID 20 (H): CB 29.560 29.560 30.256 -0.696 RESID 20 (H): H 7.795 7.795 7.886 -0.091 N HA C CA CB H RESID 3 (F): ----- -0.106 ----- 1.114 -0.361 0.487 RESID 4 (G): ----- ----- ----- -0.330 ----- -0.467 RESID 5 (V): ----- -0.296 ----- 2.195 -0.491 0.171 RESID 6 (L): ----- 0.174 ----- -0.239 0.594 0.612 RESID 7 (A): ----- -0.120 ----- 0.302 0.148 0.374 RESID 8 (K): ----- -0.143 ----- -0.332 0.028 -0.723 RESID 9 (V): ----- -0.069 ----- 0.721 1.163 -0.075 RESID 13 (V): ----- -0.103 ----- 2.039 0.718 0.019 RESID 14 (V): ----- -0.188 ----- 0.755 0.203 -0.043 RESID 15 (G): ----- ----- ----- 0.403 ----- 0.502 RESID 16 (A): ----- -0.162 ----- 1.725 -1.071 -0.030 RESID 17 (I): ----- -0.203 ----- -0.106 0.258 -0.415 RESID 18 (A): ----- -0.126 ----- 1.514 0.046 0.371 RESID 19 (E): ----- -0.198 ----- 0.452 -0.135 -0.176 RESID 20 (H): ----- -0.334 ----- 1.624 -0.696 -0.091 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 18 Average Difference: 0.115 +/- 0.204 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: 1.331 ppm Count: 16 Average Difference: -0.921 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 0.559 ppm Count: 14 Average Difference: -0.028 +/- 0.579 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 15 Average Difference: -0.034 +/- 0.389 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.998 3.998 4.672 -0.674 RESID 2 (L): CA 58.480 58.480 55.718 2.761 RESID 2 (L): CB 42.447 42.447 42.208 0.239 RESID 3 (F): HA 4.165 4.165 4.325 -0.160 RESID 3 (F): CA 61.601 61.601 60.459 1.142 RESID 3 (F): CB 37.969 37.969 38.259 -0.290 RESID 3 (F): H 8.946 8.946 8.487 0.459 RESID 4 (G): CA 46.903 46.903 47.166 -0.263 RESID 4 (G): H 8.199 8.199 8.608 -0.409 RESID 5 (V): HA 3.785 3.785 4.088 -0.303 RESID 5 (V): CA 65.813 65.813 63.810 2.003 RESID 5 (V): CB 31.877 31.877 32.232 -0.355 RESID 5 (V): H 7.715 7.715 7.546 0.169 RESID 6 (L): HA 3.973 3.973 3.866 0.107 RESID 6 (L): CA 57.499 57.499 57.837 -0.338 RESID 6 (L): CB 41.484 41.484 40.886 0.598 RESID 6 (L): H 8.016 8.016 7.445 0.571 RESID 7 (A): HA 3.893 3.893 4.087 -0.194 RESID 7 (A): CA 54.876 54.876 54.593 0.283 RESID 7 (A): CB 18.387 18.387 18.231 0.156 RESID 7 (A): H 8.133 8.133 7.772 0.361 RESID 8 (K): HA 4.188 4.188 4.252 -0.064 RESID 8 (K): CA 57.941 57.941 57.742 0.199 RESID 8 (K): CB 33.039 33.039 32.983 0.057 RESID 8 (K): H 7.355 7.355 8.083 -0.728 RESID 9 (V): HA 4.306 4.306 4.414 -0.108 RESID 9 (V): CA 61.850 61.850 61.808 0.042 RESID 9 (V): CB 32.635 32.635 31.802 0.833 RESID 9 (V): H 7.570 7.570 7.593 -0.023 RESID 13 (V): HA 3.728 3.728 3.812 -0.084 RESID 13 (V): CA 65.941 65.941 64.246 1.695 RESID 13 (V): CB 32.053 32.053 31.266 0.787 RESID 13 (V): H 8.242 8.242 8.103 0.139 RESID 14 (V): HA 3.572 3.572 3.796 -0.224 RESID 14 (V): CA 66.827 66.827 66.757 0.070 RESID 14 (V): CB 31.394 31.394 30.685 0.709 RESID 14 (V): H 8.234 8.234 8.339 -0.105 RESID 15 (G): CA 47.066 47.066 46.694 0.372 RESID 15 (G): H 8.285 8.285 8.563 -0.278 RESID 16 (A): HA 4.291 4.291 4.306 -0.015 RESID 16 (A): CA 54.931 54.931 53.291 1.641 RESID 16 (A): CB 18.502 18.502 19.760 -1.258 RESID 16 (A): H 7.830 7.830 7.667 0.163 RESID 17 (I): HA 3.745 3.745 3.942 -0.197 RESID 17 (I): CA 65.356 65.356 65.463 -0.107 RESID 17 (I): CB 38.103 38.103 37.861 0.242 RESID 17 (I): H 8.045 8.045 8.620 -0.575 RESID 18 (A): HA 4.035 4.035 4.157 -0.122 RESID 18 (A): CA 55.415 55.415 53.898 1.517 RESID 18 (A): CB 18.502 18.502 18.427 0.075 RESID 18 (A): H 8.467 8.467 8.310 0.157 RESID 19 (E): HA 3.984 3.984 4.163 -0.179 RESID 19 (E): CA 58.406 58.406 58.219 0.187 RESID 19 (E): CB 29.818 29.818 30.020 -0.202 RESID 19 (E): H 8.007 8.007 8.194 -0.187 RESID 20 (H): HA 4.265 4.265 4.596 -0.331 RESID 20 (H): CA 58.390 58.390 56.763 1.627 RESID 20 (H): CB 29.560 29.560 30.292 -0.732 RESID 20 (H): H 7.795 7.795 7.870 -0.075 N HA C CA CB H RESID 3 (F): ----- -0.160 ----- 1.142 -0.290 0.459 RESID 4 (G): ----- ----- ----- -0.263 ----- -0.409 RESID 5 (V): ----- -0.303 ----- 2.003 -0.355 0.169 RESID 6 (L): ----- 0.107 ----- -0.338 0.598 0.571 RESID 7 (A): ----- -0.194 ----- 0.283 0.156 0.361 RESID 8 (K): ----- -0.064 ----- 0.199 0.057 -0.728 RESID 9 (V): ----- -0.108 ----- 0.042 0.833 -0.023 RESID 13 (V): ----- -0.084 ----- 1.695 0.787 0.139 RESID 14 (V): ----- -0.224 ----- 0.070 0.709 -0.105 RESID 15 (G): ----- ----- ----- 0.372 ----- -0.278 RESID 16 (A): ----- -0.015 ----- 1.641 -1.258 0.163 RESID 17 (I): ----- -0.197 ----- -0.107 0.242 -0.575 RESID 18 (A): ----- -0.122 ----- 1.517 0.075 0.157 RESID 19 (E): ----- -0.179 ----- 0.187 -0.202 -0.187 RESID 20 (H): ----- -0.331 ----- 1.627 -0.732 -0.075 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: 18 Average Difference: 0.122 +/- 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: 1.223 ppm Count: 16 Average Difference: -0.802 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.579 ppm Count: 14 Average Difference: -0.061 +/- 0.597 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 15 Average Difference: 0.024 +/- 0.370 ppm