For BMRB entry 18085: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.194 0.468 RESID 3 (C): HA 5.768 5.768 5.153 0.615 RESID 3 (C): H 8.580 8.580 7.923 0.657 RESID 4 (Y): HA 4.850 4.850 4.774 0.076 RESID 4 (Y): H 9.060 9.060 9.241 -0.181 RESID 5 (T): HA 4.845 4.845 4.544 0.301 RESID 5 (T): H 8.898 8.898 8.398 0.500 RESID 6 (R): HA 4.732 4.732 4.782 -0.050 RESID 6 (R): H 8.992 8.992 8.760 0.232 RESID 7 (C): HA 5.868 5.868 5.501 0.367 RESID 7 (C): H 8.757 8.757 8.788 -0.031 RESID 8 (W): H 9.228 9.228 9.025 0.203 RESID 9 (K): HA 4.590 4.590 4.170 0.420 RESID 9 (K): H 8.522 8.522 8.461 0.061 RESID 10 (V): HA 4.294 4.294 4.348 -0.054 RESID 10 (V): H 7.751 7.751 7.861 -0.110 RESID 11 (G): H 8.714 8.714 8.413 0.301 RESID 12 (R): HA 4.131 4.131 4.443 -0.312 RESID 12 (R): H 8.686 8.686 8.331 0.355 RESID 13 (N): HA 4.855 4.855 4.775 0.080 RESID 13 (N): H 8.479 8.479 8.521 -0.042 RESID 14 (G): H 7.867 7.867 7.933 -0.066 RESID 15 (R): HA 4.966 4.966 4.487 0.479 RESID 15 (R): H 8.499 8.499 8.151 0.348 RESID 16 (V): HA 4.129 4.129 4.093 0.036 RESID 16 (V): H 8.532 8.532 7.856 0.676 RESID 17 (C): HA 5.526 5.526 5.125 0.401 RESID 17 (C): H 8.256 8.256 8.538 -0.282 RESID 18 (M): HA 4.705 4.705 5.135 -0.430 RESID 18 (M): H 9.331 9.331 9.412 -0.081 RESID 19 (R): HA 4.715 4.715 4.750 -0.035 RESID 19 (R): H 8.690 8.690 8.376 0.314 RESID 20 (V): HA 4.177 4.177 4.031 0.146 RESID 20 (V): H 9.096 9.096 8.423 0.673 RESID 21 (C): HA 5.397 5.397 5.037 0.360 RESID 21 (C): H 8.801 8.801 8.514 0.287 N HA C CA CB H RESID 3 (C): ----- 0.615 ----- ----- ----- 0.657 RESID 4 (Y): ----- 0.076 ----- ----- ----- -0.181 RESID 5 (T): ----- 0.301 ----- ----- ----- 0.500 RESID 6 (R): ----- -0.050 ----- ----- ----- 0.232 RESID 7 (C): ----- 0.367 ----- ----- ----- -0.031 RESID 8 (W): ----- ----- ----- ----- ----- 0.203 RESID 9 (K): ----- 0.420 ----- ----- ----- 0.061 RESID 10 (V): ----- -0.054 ----- ----- ----- -0.110 RESID 11 (G): ----- ----- ----- ----- ----- 0.301 RESID 12 (R): ----- -0.312 ----- ----- ----- 0.355 RESID 13 (N): ----- 0.080 ----- ----- ----- -0.042 RESID 14 (G): ----- ----- ----- ----- ----- -0.066 RESID 15 (R): ----- 0.479 ----- ----- ----- 0.348 RESID 16 (V): ----- 0.036 ----- ----- ----- 0.676 RESID 17 (C): ----- 0.401 ----- ----- ----- -0.282 RESID 18 (M): ----- -0.430 ----- ----- ----- -0.081 RESID 19 (R): ----- -0.035 ----- ----- ----- 0.314 RESID 20 (V): ----- 0.146 ----- ----- ----- 0.673 RESID 21 (C): ----- 0.360 ----- ----- ----- 0.287 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 22 Average Difference: -0.199 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 20 Average Difference: -0.214 +/- 0.295 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.304 0.358 RESID 3 (C): HA 5.768 5.768 5.034 0.734 RESID 3 (C): H 8.580 8.580 8.181 0.399 RESID 4 (Y): HA 4.850 4.850 4.896 -0.046 RESID 4 (Y): H 9.060 9.060 8.938 0.122 RESID 5 (T): HA 4.845 4.845 4.778 0.067 RESID 5 (T): H 8.898 8.898 8.445 0.453 RESID 6 (R): HA 4.732 4.732 4.862 -0.130 RESID 6 (R): H 8.992 8.992 8.666 0.326 RESID 7 (C): HA 5.868 5.868 5.534 0.334 RESID 7 (C): H 8.757 8.757 8.760 -0.003 RESID 8 (W): H 9.228 9.228 8.422 0.806 RESID 9 (K): HA 4.590 4.590 4.319 0.271 RESID 9 (K): H 8.522 8.522 8.427 0.095 RESID 10 (V): HA 4.294 4.294 4.290 0.004 RESID 10 (V): H 7.751 7.751 7.802 -0.051 RESID 11 (G): H 8.714 8.714 8.290 0.424 RESID 12 (R): HA 4.131 4.131 4.146 -0.015 RESID 12 (R): H 8.686 8.686 8.404 0.282 RESID 13 (N): HA 4.855 4.855 4.699 0.156 RESID 13 (N): H 8.479 8.479 8.507 -0.028 RESID 14 (G): H 7.867 7.867 8.310 -0.443 RESID 15 (R): HA 4.966 4.966 4.256 0.710 RESID 15 (R): H 8.499 8.499 8.197 0.302 RESID 16 (V): HA 4.129 4.129 4.175 -0.046 RESID 16 (V): H 8.532 8.532 8.002 0.530 RESID 17 (C): HA 5.526 5.526 5.125 0.401 RESID 17 (C): H 8.256 8.256 8.368 -0.112 RESID 18 (M): HA 4.705 4.705 5.132 -0.427 RESID 18 (M): H 9.331 9.331 9.565 -0.234 RESID 19 (R): HA 4.715 4.715 4.387 0.328 RESID 19 (R): H 8.690 8.690 8.642 0.048 RESID 20 (V): HA 4.177 4.177 4.230 -0.053 RESID 20 (V): H 9.096 9.096 8.188 0.908 RESID 21 (C): HA 5.397 5.397 4.692 0.705 RESID 21 (C): H 8.801 8.801 8.734 0.067 N HA C CA CB H RESID 3 (C): ----- 0.734 ----- ----- ----- 0.399 RESID 4 (Y): ----- -0.046 ----- ----- ----- 0.122 RESID 5 (T): ----- 0.067 ----- ----- ----- 0.453 RESID 6 (R): ----- -0.130 ----- ----- ----- 0.326 RESID 7 (C): ----- 0.334 ----- ----- ----- -0.003 RESID 8 (W): ----- ----- ----- ----- ----- 0.806 RESID 9 (K): ----- 0.271 ----- ----- ----- 0.095 RESID 10 (V): ----- 0.004 ----- ----- ----- -0.051 RESID 11 (G): ----- ----- ----- ----- ----- 0.424 RESID 12 (R): ----- -0.015 ----- ----- ----- 0.282 RESID 13 (N): ----- 0.156 ----- ----- ----- -0.028 RESID 14 (G): ----- ----- ----- ----- ----- -0.443 RESID 15 (R): ----- 0.710 ----- ----- ----- 0.302 RESID 16 (V): ----- -0.046 ----- ----- ----- 0.530 RESID 17 (C): ----- 0.401 ----- ----- ----- -0.112 RESID 18 (M): ----- -0.427 ----- ----- ----- -0.234 RESID 19 (R): ----- 0.328 ----- ----- ----- 0.048 RESID 20 (V): ----- -0.053 ----- ----- ----- 0.908 RESID 21 (C): ----- 0.705 ----- ----- ----- 0.067 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 22 Average Difference: -0.219 +/- 0.341 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: 0.387 ppm Count: 20 Average Difference: -0.212 +/- 0.332 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.273 0.389 RESID 3 (C): HA 5.768 5.768 4.732 1.036 RESID 3 (C): H 8.580 8.580 8.203 0.377 RESID 4 (Y): HA 4.850 4.850 5.023 -0.173 RESID 4 (Y): H 9.060 9.060 8.396 0.664 RESID 5 (T): HA 4.845 4.845 4.317 0.528 RESID 5 (T): H 8.898 8.898 8.442 0.456 RESID 6 (R): HA 4.732 4.732 4.899 -0.167 RESID 6 (R): H 8.992 8.992 9.077 -0.085 RESID 7 (C): HA 5.868 5.868 5.522 0.346 RESID 7 (C): H 8.757 8.757 8.781 -0.024 RESID 8 (W): H 9.228 9.228 8.698 0.530 RESID 9 (K): HA 4.590 4.590 4.209 0.381 RESID 9 (K): H 8.522 8.522 8.389 0.133 RESID 10 (V): HA 4.294 4.294 4.267 0.027 RESID 10 (V): H 7.751 7.751 8.209 -0.458 RESID 11 (G): H 8.714 8.714 8.359 0.355 RESID 12 (R): HA 4.131 4.131 4.119 0.012 RESID 12 (R): H 8.686 8.686 8.368 0.318 RESID 13 (N): HA 4.855 4.855 4.724 0.131 RESID 13 (N): H 8.479 8.479 8.406 0.073 RESID 14 (G): H 7.867 7.867 8.242 -0.375 RESID 15 (R): HA 4.966 4.966 4.178 0.788 RESID 15 (R): H 8.499 8.499 8.207 0.292 RESID 16 (V): HA 4.129 4.129 4.180 -0.051 RESID 16 (V): H 8.532 8.532 8.077 0.455 RESID 17 (C): HA 5.526 5.526 5.138 0.388 RESID 17 (C): H 8.256 8.256 8.331 -0.075 RESID 18 (M): HA 4.705 4.705 5.046 -0.341 RESID 18 (M): H 9.331 9.331 9.586 -0.255 RESID 19 (R): HA 4.715 4.715 4.375 0.340 RESID 19 (R): H 8.690 8.690 8.586 0.104 RESID 20 (V): HA 4.177 4.177 3.959 0.218 RESID 20 (V): H 9.096 9.096 7.763 1.333 RESID 21 (C): HA 5.397 5.397 4.523 0.874 RESID 21 (C): H 8.801 8.801 8.372 0.429 N HA C CA CB H RESID 3 (C): ----- 1.036 ----- ----- ----- 0.377 RESID 4 (Y): ----- -0.173 ----- ----- ----- 0.664 RESID 5 (T): ----- 0.528 ----- ----- ----- 0.456 RESID 6 (R): ----- -0.167 ----- ----- ----- -0.085 RESID 7 (C): ----- 0.346 ----- ----- ----- -0.024 RESID 8 (W): ----- ----- ----- ----- ----- 0.530 RESID 9 (K): ----- 0.381 ----- ----- ----- 0.133 RESID 10 (V): ----- 0.027 ----- ----- ----- -0.458 RESID 11 (G): ----- ----- ----- ----- ----- 0.355 RESID 12 (R): ----- 0.012 ----- ----- ----- 0.318 RESID 13 (N): ----- 0.131 ----- ----- ----- 0.073 RESID 14 (G): ----- ----- ----- ----- ----- -0.375 RESID 15 (R): ----- 0.788 ----- ----- ----- 0.292 RESID 16 (V): ----- -0.051 ----- ----- ----- 0.455 RESID 17 (C): ----- 0.388 ----- ----- ----- -0.075 RESID 18 (M): ----- -0.341 ----- ----- ----- -0.255 RESID 19 (R): ----- 0.340 ----- ----- ----- 0.104 RESID 20 (V): ----- 0.218 ----- ----- ----- 1.333 RESID 21 (C): ----- 0.874 ----- ----- ----- 0.429 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 22 Average Difference: -0.250 +/- 0.381 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: 0.456 ppm Count: 20 Average Difference: -0.232 +/- 0.403 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.396 0.266 RESID 3 (C): HA 5.768 5.768 4.498 1.270 RESID 3 (C): H 8.580 8.580 7.992 0.588 RESID 4 (Y): HA 4.850 4.850 4.694 0.156 RESID 4 (Y): H 9.060 9.060 8.580 0.480 RESID 5 (T): HA 4.845 4.845 4.521 0.324 RESID 5 (T): H 8.898 8.898 8.420 0.478 RESID 6 (R): HA 4.732 4.732 4.833 -0.101 RESID 6 (R): H 8.992 8.992 8.763 0.229 RESID 7 (C): HA 5.868 5.868 5.253 0.615 RESID 7 (C): H 8.757 8.757 8.578 0.179 RESID 8 (W): H 9.228 9.228 8.611 0.617 RESID 9 (K): HA 4.590 4.590 4.300 0.290 RESID 9 (K): H 8.522 8.522 8.399 0.123 RESID 10 (V): HA 4.294 4.294 4.341 -0.047 RESID 10 (V): H 7.751 7.751 8.173 -0.422 RESID 11 (G): H 8.714 8.714 8.340 0.374 RESID 12 (R): HA 4.131 4.131 4.131 -0.000 RESID 12 (R): H 8.686 8.686 8.449 0.237 RESID 13 (N): HA 4.855 4.855 4.720 0.135 RESID 13 (N): H 8.479 8.479 8.391 0.088 RESID 14 (G): H 7.867 7.867 8.292 -0.425 RESID 15 (R): HA 4.966 4.966 4.282 0.684 RESID 15 (R): H 8.499 8.499 8.205 0.294 RESID 16 (V): HA 4.129 4.129 4.153 -0.024 RESID 16 (V): H 8.532 8.532 7.819 0.713 RESID 17 (C): HA 5.526 5.526 5.064 0.462 RESID 17 (C): H 8.256 8.256 8.332 -0.076 RESID 18 (M): HA 4.705 4.705 5.012 -0.307 RESID 18 (M): H 9.331 9.331 8.626 0.705 RESID 19 (R): HA 4.715 4.715 4.755 -0.040 RESID 19 (R): H 8.690 8.690 8.442 0.248 RESID 20 (V): HA 4.177 4.177 4.131 0.046 RESID 20 (V): H 9.096 9.096 8.284 0.812 RESID 21 (C): HA 5.397 5.397 4.665 0.732 RESID 21 (C): H 8.801 8.801 8.548 0.253 N HA C CA CB H RESID 3 (C): ----- 1.270 ----- ----- ----- 0.588 RESID 4 (Y): ----- 0.156 ----- ----- ----- 0.480 RESID 5 (T): ----- 0.324 ----- ----- ----- 0.478 RESID 6 (R): ----- -0.101 ----- ----- ----- 0.229 RESID 7 (C): ----- 0.615 ----- ----- ----- 0.179 RESID 8 (W): ----- ----- ----- ----- ----- 0.617 RESID 9 (K): ----- 0.290 ----- ----- ----- 0.123 RESID 10 (V): ----- -0.047 ----- ----- ----- -0.422 RESID 11 (G): ----- ----- ----- ----- ----- 0.374 RESID 12 (R): ----- -0.000 ----- ----- ----- 0.237 RESID 13 (N): ----- 0.135 ----- ----- ----- 0.088 RESID 14 (G): ----- ----- ----- ----- ----- -0.425 RESID 15 (R): ----- 0.684 ----- ----- ----- 0.294 RESID 16 (V): ----- -0.024 ----- ----- ----- 0.713 RESID 17 (C): ----- 0.462 ----- ----- ----- -0.076 RESID 18 (M): ----- -0.307 ----- ----- ----- 0.705 RESID 19 (R): ----- -0.040 ----- ----- ----- 0.248 RESID 20 (V): ----- 0.046 ----- ----- ----- 0.812 RESID 21 (C): ----- 0.732 ----- ----- ----- 0.253 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 22 Average Difference: -0.271 +/- 0.388 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: 20 Average Difference: -0.288 +/- 0.336 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.173 0.489 RESID 3 (C): HA 5.768 5.768 4.409 1.359 RESID 3 (C): H 8.580 8.580 8.031 0.549 RESID 4 (Y): HA 4.850 4.850 4.260 0.590 RESID 4 (Y): H 9.060 9.060 8.223 0.837 RESID 5 (T): HA 4.845 4.845 4.424 0.421 RESID 5 (T): H 8.898 8.898 8.551 0.347 RESID 6 (R): HA 4.732 4.732 4.857 -0.125 RESID 6 (R): H 8.992 8.992 8.240 0.752 RESID 7 (C): HA 5.868 5.868 4.922 0.946 RESID 7 (C): H 8.757 8.757 8.905 -0.148 RESID 8 (W): H 9.228 9.228 8.452 0.776 RESID 9 (K): HA 4.590 4.590 4.550 0.040 RESID 9 (K): H 8.522 8.522 8.724 -0.202 RESID 10 (V): HA 4.294 4.294 4.494 -0.200 RESID 10 (V): H 7.751 7.751 8.321 -0.570 RESID 11 (G): H 8.714 8.714 8.436 0.278 RESID 12 (R): HA 4.131 4.131 4.464 -0.333 RESID 12 (R): H 8.686 8.686 8.412 0.274 RESID 13 (N): HA 4.855 4.855 4.768 0.087 RESID 13 (N): H 8.479 8.479 8.381 0.098 RESID 14 (G): H 7.867 7.867 7.829 0.038 RESID 15 (R): HA 4.966 4.966 4.482 0.484 RESID 15 (R): H 8.499 8.499 8.176 0.323 RESID 16 (V): HA 4.129 4.129 4.094 0.035 RESID 16 (V): H 8.532 8.532 8.297 0.235 RESID 17 (C): HA 5.526 5.526 4.595 0.931 RESID 17 (C): H 8.256 8.256 8.409 -0.153 RESID 18 (M): HA 4.705 4.705 4.664 0.041 RESID 18 (M): H 9.331 9.331 8.858 0.473 RESID 19 (R): HA 4.715 4.715 4.250 0.465 RESID 19 (R): H 8.690 8.690 8.468 0.222 RESID 20 (V): HA 4.177 4.177 3.887 0.290 RESID 20 (V): H 9.096 9.096 8.333 0.763 RESID 21 (C): HA 5.397 5.397 4.149 1.248 RESID 21 (C): H 8.801 8.801 8.187 0.614 N HA C CA CB H RESID 3 (C): ----- 1.359 ----- ----- ----- 0.549 RESID 4 (Y): ----- 0.590 ----- ----- ----- 0.837 RESID 5 (T): ----- 0.421 ----- ----- ----- 0.347 RESID 6 (R): ----- -0.125 ----- ----- ----- 0.752 RESID 7 (C): ----- 0.946 ----- ----- ----- -0.148 RESID 8 (W): ----- ----- ----- ----- ----- 0.776 RESID 9 (K): ----- 0.040 ----- ----- ----- -0.202 RESID 10 (V): ----- -0.200 ----- ----- ----- -0.570 RESID 11 (G): ----- ----- ----- ----- ----- 0.278 RESID 12 (R): ----- -0.333 ----- ----- ----- 0.274 RESID 13 (N): ----- 0.087 ----- ----- ----- 0.098 RESID 14 (G): ----- ----- ----- ----- ----- 0.038 RESID 15 (R): ----- 0.484 ----- ----- ----- 0.323 RESID 16 (V): ----- 0.035 ----- ----- ----- 0.235 RESID 17 (C): ----- 0.931 ----- ----- ----- -0.153 RESID 18 (M): ----- 0.041 ----- ----- ----- 0.473 RESID 19 (R): ----- 0.465 ----- ----- ----- 0.222 RESID 20 (V): ----- 0.290 ----- ----- ----- 0.763 RESID 21 (C): ----- 1.248 ----- ----- ----- 0.614 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.567 ppm Count: 22 Average Difference: -0.363 +/- 0.446 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: 20 Average Difference: -0.300 +/- 0.377 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.294 0.368 RESID 3 (C): HA 5.768 5.768 4.618 1.150 RESID 3 (C): H 8.580 8.580 8.218 0.362 RESID 4 (Y): HA 4.850 4.850 4.988 -0.138 RESID 4 (Y): H 9.060 9.060 8.436 0.624 RESID 5 (T): HA 4.845 4.845 4.544 0.301 RESID 5 (T): H 8.898 8.898 8.363 0.535 RESID 6 (R): HA 4.732 4.732 4.928 -0.196 RESID 6 (R): H 8.992 8.992 8.786 0.206 RESID 7 (C): HA 5.868 5.868 5.400 0.468 RESID 7 (C): H 8.757 8.757 8.831 -0.074 RESID 8 (W): H 9.228 9.228 8.574 0.654 RESID 9 (K): HA 4.590 4.590 4.280 0.310 RESID 9 (K): H 8.522 8.522 8.391 0.131 RESID 10 (V): HA 4.294 4.294 4.329 -0.035 RESID 10 (V): H 7.751 7.751 7.862 -0.111 RESID 11 (G): H 8.714 8.714 8.446 0.268 RESID 12 (R): HA 4.131 4.131 4.413 -0.282 RESID 12 (R): H 8.686 8.686 8.283 0.403 RESID 13 (N): HA 4.855 4.855 4.792 0.063 RESID 13 (N): H 8.479 8.479 8.518 -0.039 RESID 14 (G): H 7.867 7.867 8.017 -0.150 RESID 15 (R): HA 4.966 4.966 4.403 0.563 RESID 15 (R): H 8.499 8.499 8.169 0.330 RESID 16 (V): HA 4.129 4.129 4.145 -0.016 RESID 16 (V): H 8.532 8.532 7.916 0.616 RESID 17 (C): HA 5.526 5.526 4.767 0.759 RESID 17 (C): H 8.256 8.256 8.252 0.004 RESID 18 (M): HA 4.705 4.705 5.133 -0.428 RESID 18 (M): H 9.331 9.331 9.557 -0.226 RESID 19 (R): HA 4.715 4.715 4.506 0.209 RESID 19 (R): H 8.690 8.690 8.489 0.201 RESID 20 (V): HA 4.177 4.177 3.996 0.181 RESID 20 (V): H 9.096 9.096 7.856 1.240 RESID 21 (C): HA 5.397 5.397 4.522 0.875 RESID 21 (C): H 8.801 8.801 8.461 0.340 N HA C CA CB H RESID 3 (C): ----- 1.150 ----- ----- ----- 0.362 RESID 4 (Y): ----- -0.138 ----- ----- ----- 0.624 RESID 5 (T): ----- 0.301 ----- ----- ----- 0.535 RESID 6 (R): ----- -0.196 ----- ----- ----- 0.206 RESID 7 (C): ----- 0.468 ----- ----- ----- -0.074 RESID 8 (W): ----- ----- ----- ----- ----- 0.654 RESID 9 (K): ----- 0.310 ----- ----- ----- 0.131 RESID 10 (V): ----- -0.035 ----- ----- ----- -0.111 RESID 11 (G): ----- ----- ----- ----- ----- 0.268 RESID 12 (R): ----- -0.282 ----- ----- ----- 0.403 RESID 13 (N): ----- 0.063 ----- ----- ----- -0.039 RESID 14 (G): ----- ----- ----- ----- ----- -0.150 RESID 15 (R): ----- 0.563 ----- ----- ----- 0.330 RESID 16 (V): ----- -0.016 ----- ----- ----- 0.616 RESID 17 (C): ----- 0.759 ----- ----- ----- 0.004 RESID 18 (M): ----- -0.428 ----- ----- ----- -0.226 RESID 19 (R): ----- 0.209 ----- ----- ----- 0.201 RESID 20 (V): ----- 0.181 ----- ----- ----- 1.240 RESID 21 (C): ----- 0.875 ----- ----- ----- 0.340 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 22 Average Difference: -0.258 +/- 0.385 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: 0.444 ppm Count: 20 Average Difference: -0.284 +/- 0.350 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.236 0.426 RESID 3 (C): HA 5.768 5.768 4.200 1.568 RESID 3 (C): H 8.580 8.580 7.979 0.601 RESID 4 (Y): HA 4.850 4.850 4.782 0.068 RESID 4 (Y): H 9.060 9.060 9.027 0.033 RESID 5 (T): HA 4.845 4.845 4.540 0.305 RESID 5 (T): H 8.898 8.898 8.558 0.340 RESID 6 (R): HA 4.732 4.732 4.804 -0.072 RESID 6 (R): H 8.992 8.992 8.382 0.610 RESID 7 (C): HA 5.868 5.868 5.086 0.782 RESID 7 (C): H 8.757 8.757 8.557 0.200 RESID 8 (W): H 9.228 9.228 8.338 0.890 RESID 9 (K): HA 4.590 4.590 4.339 0.251 RESID 9 (K): H 8.522 8.522 8.300 0.222 RESID 10 (V): HA 4.294 4.294 4.454 -0.160 RESID 10 (V): H 7.751 7.751 8.295 -0.544 RESID 11 (G): H 8.714 8.714 8.362 0.352 RESID 12 (R): HA 4.131 4.131 4.136 -0.005 RESID 12 (R): H 8.686 8.686 8.305 0.381 RESID 13 (N): HA 4.855 4.855 4.715 0.140 RESID 13 (N): H 8.479 8.479 8.480 -0.001 RESID 14 (G): H 7.867 7.867 8.337 -0.470 RESID 15 (R): HA 4.966 4.966 4.281 0.685 RESID 15 (R): H 8.499 8.499 8.222 0.277 RESID 16 (V): HA 4.129 4.129 4.012 0.117 RESID 16 (V): H 8.532 8.532 7.741 0.791 RESID 17 (C): HA 5.526 5.526 4.912 0.614 RESID 17 (C): H 8.256 8.256 8.374 -0.118 RESID 18 (M): HA 4.705 4.705 4.726 -0.021 RESID 18 (M): H 9.331 9.331 8.492 0.840 RESID 19 (R): HA 4.715 4.715 4.568 0.147 RESID 19 (R): H 8.690 8.690 8.461 0.229 RESID 20 (V): HA 4.177 4.177 4.186 -0.009 RESID 20 (V): H 9.096 9.096 8.250 0.846 RESID 21 (C): HA 5.397 5.397 4.746 0.651 RESID 21 (C): H 8.801 8.801 8.616 0.185 N HA C CA CB H RESID 3 (C): ----- 1.568 ----- ----- ----- 0.601 RESID 4 (Y): ----- 0.068 ----- ----- ----- 0.033 RESID 5 (T): ----- 0.305 ----- ----- ----- 0.340 RESID 6 (R): ----- -0.072 ----- ----- ----- 0.610 RESID 7 (C): ----- 0.782 ----- ----- ----- 0.200 RESID 8 (W): ----- ----- ----- ----- ----- 0.890 RESID 9 (K): ----- 0.251 ----- ----- ----- 0.222 RESID 10 (V): ----- -0.160 ----- ----- ----- -0.544 RESID 11 (G): ----- ----- ----- ----- ----- 0.352 RESID 12 (R): ----- -0.005 ----- ----- ----- 0.381 RESID 13 (N): ----- 0.140 ----- ----- ----- -0.001 RESID 14 (G): ----- ----- ----- ----- ----- -0.470 RESID 15 (R): ----- 0.685 ----- ----- ----- 0.277 RESID 16 (V): ----- 0.117 ----- ----- ----- 0.791 RESID 17 (C): ----- 0.614 ----- ----- ----- -0.118 RESID 18 (M): ----- -0.021 ----- ----- ----- 0.840 RESID 19 (R): ----- 0.147 ----- ----- ----- 0.229 RESID 20 (V): ----- -0.009 ----- ----- ----- 0.846 RESID 21 (C): ----- 0.651 ----- ----- ----- 0.185 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 22 Average Difference: -0.305 +/- 0.416 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: 0.496 ppm Count: 20 Average Difference: -0.304 +/- 0.402 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.124 0.538 RESID 3 (C): HA 5.768 5.768 3.865 1.903 RESID 3 (C): H 8.580 8.580 8.159 0.421 RESID 4 (Y): HA 4.850 4.850 4.698 0.152 RESID 4 (Y): H 9.060 9.060 7.816 1.244 RESID 5 (T): HA 4.845 4.845 4.451 0.394 RESID 5 (T): H 8.898 8.898 8.551 0.347 RESID 6 (R): HA 4.732 4.732 4.801 -0.069 RESID 6 (R): H 8.992 8.992 8.367 0.625 RESID 7 (C): HA 5.868 5.868 5.290 0.578 RESID 7 (C): H 8.757 8.757 8.666 0.091 RESID 8 (W): H 9.228 9.228 8.559 0.669 RESID 9 (K): HA 4.590 4.590 4.333 0.257 RESID 9 (K): H 8.522 8.522 8.414 0.108 RESID 10 (V): HA 4.294 4.294 4.449 -0.155 RESID 10 (V): H 7.751 7.751 8.346 -0.595 RESID 11 (G): H 8.714 8.714 8.289 0.425 RESID 12 (R): HA 4.131 4.131 4.140 -0.009 RESID 12 (R): H 8.686 8.686 8.335 0.351 RESID 13 (N): HA 4.855 4.855 4.713 0.142 RESID 13 (N): H 8.479 8.479 8.456 0.023 RESID 14 (G): H 7.867 7.867 8.278 -0.411 RESID 15 (R): HA 4.966 4.966 4.305 0.661 RESID 15 (R): H 8.499 8.499 8.233 0.266 RESID 16 (V): HA 4.129 4.129 4.023 0.106 RESID 16 (V): H 8.532 8.532 7.756 0.776 RESID 17 (C): HA 5.526 5.526 4.900 0.626 RESID 17 (C): H 8.256 8.256 8.533 -0.277 RESID 18 (M): HA 4.705 4.705 4.913 -0.208 RESID 18 (M): H 9.331 9.331 9.102 0.229 RESID 19 (R): HA 4.715 4.715 4.403 0.312 RESID 19 (R): H 8.690 8.690 8.466 0.224 RESID 20 (V): HA 4.177 4.177 4.030 0.147 RESID 20 (V): H 9.096 9.096 7.926 1.170 RESID 21 (C): HA 5.397 5.397 4.307 1.090 RESID 21 (C): H 8.801 8.801 8.374 0.427 N HA C CA CB H RESID 3 (C): ----- 1.903 ----- ----- ----- 0.421 RESID 4 (Y): ----- 0.152 ----- ----- ----- 1.244 RESID 5 (T): ----- 0.394 ----- ----- ----- 0.347 RESID 6 (R): ----- -0.069 ----- ----- ----- 0.625 RESID 7 (C): ----- 0.578 ----- ----- ----- 0.091 RESID 8 (W): ----- ----- ----- ----- ----- 0.669 RESID 9 (K): ----- 0.257 ----- ----- ----- 0.108 RESID 10 (V): ----- -0.155 ----- ----- ----- -0.595 RESID 11 (G): ----- ----- ----- ----- ----- 0.425 RESID 12 (R): ----- -0.009 ----- ----- ----- 0.351 RESID 13 (N): ----- 0.142 ----- ----- ----- 0.023 RESID 14 (G): ----- ----- ----- ----- ----- -0.411 RESID 15 (R): ----- 0.661 ----- ----- ----- 0.266 RESID 16 (V): ----- 0.106 ----- ----- ----- 0.776 RESID 17 (C): ----- 0.626 ----- ----- ----- -0.277 RESID 18 (M): ----- -0.208 ----- ----- ----- 0.229 RESID 19 (R): ----- 0.312 ----- ----- ----- 0.224 RESID 20 (V): ----- 0.147 ----- ----- ----- 1.170 RESID 21 (C): ----- 1.090 ----- ----- ----- 0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.574 ppm Count: 22 Average Difference: -0.305 +/- 0.498 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: 0.558 ppm Count: 20 Average Difference: -0.333 +/- 0.460 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.260 0.402 RESID 3 (C): HA 5.768 5.768 4.354 1.414 RESID 3 (C): H 8.580 8.580 8.089 0.491 RESID 4 (Y): HA 4.850 4.850 4.865 -0.015 RESID 4 (Y): H 9.060 9.060 7.891 1.169 RESID 5 (T): HA 4.845 4.845 4.561 0.284 RESID 5 (T): H 8.898 8.898 8.435 0.463 RESID 6 (R): HA 4.732 4.732 4.858 -0.126 RESID 6 (R): H 8.992 8.992 8.602 0.390 RESID 7 (C): HA 5.868 5.868 5.234 0.634 RESID 7 (C): H 8.757 8.757 8.807 -0.050 RESID 8 (W): H 9.228 9.228 8.979 0.249 RESID 9 (K): HA 4.590 4.590 4.157 0.433 RESID 9 (K): H 8.522 8.522 8.553 -0.031 RESID 10 (V): HA 4.294 4.294 4.381 -0.087 RESID 10 (V): H 7.751 7.751 7.875 -0.124 RESID 11 (G): H 8.714 8.714 8.553 0.161 RESID 12 (R): HA 4.131 4.131 4.476 -0.345 RESID 12 (R): H 8.686 8.686 8.377 0.309 RESID 13 (N): HA 4.855 4.855 4.798 0.057 RESID 13 (N): H 8.479 8.479 8.486 -0.007 RESID 14 (G): H 7.867 7.867 8.003 -0.136 RESID 15 (R): HA 4.966 4.966 4.491 0.475 RESID 15 (R): H 8.499 8.499 8.261 0.238 RESID 16 (V): HA 4.129 4.129 4.327 -0.198 RESID 16 (V): H 8.532 8.532 8.044 0.488 RESID 17 (C): HA 5.526 5.526 4.890 0.636 RESID 17 (C): H 8.256 8.256 8.234 0.022 RESID 18 (M): HA 4.705 4.705 4.813 -0.108 RESID 18 (M): H 9.331 9.331 9.281 0.050 RESID 19 (R): HA 4.715 4.715 4.601 0.114 RESID 19 (R): H 8.690 8.690 8.631 0.059 RESID 20 (V): HA 4.177 4.177 4.026 0.151 RESID 20 (V): H 9.096 9.096 7.875 1.221 RESID 21 (C): HA 5.397 5.397 4.286 1.111 RESID 21 (C): H 8.801 8.801 8.585 0.216 N HA C CA CB H RESID 3 (C): ----- 1.414 ----- ----- ----- 0.491 RESID 4 (Y): ----- -0.015 ----- ----- ----- 1.169 RESID 5 (T): ----- 0.284 ----- ----- ----- 0.463 RESID 6 (R): ----- -0.126 ----- ----- ----- 0.390 RESID 7 (C): ----- 0.634 ----- ----- ----- -0.050 RESID 8 (W): ----- ----- ----- ----- ----- 0.249 RESID 9 (K): ----- 0.433 ----- ----- ----- -0.031 RESID 10 (V): ----- -0.087 ----- ----- ----- -0.124 RESID 11 (G): ----- ----- ----- ----- ----- 0.161 RESID 12 (R): ----- -0.345 ----- ----- ----- 0.309 RESID 13 (N): ----- 0.057 ----- ----- ----- -0.007 RESID 14 (G): ----- ----- ----- ----- ----- -0.136 RESID 15 (R): ----- 0.475 ----- ----- ----- 0.238 RESID 16 (V): ----- -0.198 ----- ----- ----- 0.488 RESID 17 (C): ----- 0.636 ----- ----- ----- 0.022 RESID 18 (M): ----- -0.108 ----- ----- ----- 0.050 RESID 19 (R): ----- 0.114 ----- ----- ----- 0.059 RESID 20 (V): ----- 0.151 ----- ----- ----- 1.221 RESID 21 (C): ----- 1.111 ----- ----- ----- 0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 22 Average Difference: -0.286 +/- 0.419 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: 20 Average Difference: -0.279 +/- 0.373 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.662 8.662 8.448 0.214 RESID 3 (C): HA 5.768 5.768 4.604 1.164 RESID 3 (C): H 8.580 8.580 8.443 0.137 RESID 4 (Y): HA 4.850 4.850 4.276 0.574 RESID 4 (Y): H 9.060 9.060 8.556 0.504 RESID 5 (T): HA 4.845 4.845 4.755 0.090 RESID 5 (T): H 8.898 8.898 8.537 0.361 RESID 6 (R): HA 4.732 4.732 4.803 -0.071 RESID 6 (R): H 8.992 8.992 8.201 0.791 RESID 7 (C): HA 5.868 5.868 4.562 1.306 RESID 7 (C): H 8.757 8.757 8.815 -0.058 RESID 8 (W): H 9.228 9.228 8.169 1.059 RESID 9 (K): HA 4.590 4.590 4.383 0.207 RESID 9 (K): H 8.522 8.522 8.607 -0.085 RESID 10 (V): HA 4.294 4.294 4.393 -0.099 RESID 10 (V): H 7.751 7.751 7.828 -0.077 RESID 11 (G): H 8.714 8.714 8.577 0.137 RESID 12 (R): HA 4.131 4.131 4.418 -0.287 RESID 12 (R): H 8.686 8.686 8.258 0.428 RESID 13 (N): HA 4.855 4.855 4.489 0.366 RESID 13 (N): H 8.479 8.479 8.935 -0.456 RESID 14 (G): H 7.867 7.867 7.900 -0.033 RESID 15 (R): HA 4.966 4.966 4.688 0.278 RESID 15 (R): H 8.499 8.499 8.181 0.318 RESID 16 (V): HA 4.129 4.129 4.167 -0.038 RESID 16 (V): H 8.532 8.532 8.299 0.233 RESID 17 (C): HA 5.526 5.526 4.574 0.952 RESID 17 (C): H 8.256 8.256 8.532 -0.276 RESID 18 (M): HA 4.705 4.705 4.542 0.163 RESID 18 (M): H 9.331 9.331 8.424 0.907 RESID 19 (R): HA 4.715 4.715 4.417 0.298 RESID 19 (R): H 8.690 8.690 8.390 0.300 RESID 20 (V): HA 4.177 4.177 4.012 0.165 RESID 20 (V): H 9.096 9.096 8.226 0.870 RESID 21 (C): HA 5.397 5.397 4.262 1.135 RESID 21 (C): H 8.801 8.801 8.544 0.257 N HA C CA CB H RESID 3 (C): ----- 1.164 ----- ----- ----- 0.137 RESID 4 (Y): ----- 0.574 ----- ----- ----- 0.504 RESID 5 (T): ----- 0.090 ----- ----- ----- 0.361 RESID 6 (R): ----- -0.071 ----- ----- ----- 0.791 RESID 7 (C): ----- 1.306 ----- ----- ----- -0.058 RESID 8 (W): ----- ----- ----- ----- ----- 1.059 RESID 9 (K): ----- 0.207 ----- ----- ----- -0.085 RESID 10 (V): ----- -0.099 ----- ----- ----- -0.077 RESID 11 (G): ----- ----- ----- ----- ----- 0.137 RESID 12 (R): ----- -0.287 ----- ----- ----- 0.428 RESID 13 (N): ----- 0.366 ----- ----- ----- -0.456 RESID 14 (G): ----- ----- ----- ----- ----- -0.033 RESID 15 (R): ----- 0.278 ----- ----- ----- 0.318 RESID 16 (V): ----- -0.038 ----- ----- ----- 0.233 RESID 17 (C): ----- 0.952 ----- ----- ----- -0.276 RESID 18 (M): ----- 0.163 ----- ----- ----- 0.907 RESID 19 (R): ----- 0.298 ----- ----- ----- 0.300 RESID 20 (V): ----- 0.165 ----- ----- ----- 0.870 RESID 21 (C): ----- 1.135 ----- ----- ----- 0.257 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 22 Average Difference: -0.319 +/- 0.470 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: 0.479 ppm Count: 20 Average Difference: -0.277 +/- 0.401 ppm