For BMRB entry 18286: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.658 0.020 RESID 3 (N): HA 4.525 4.525 4.572 -0.047 RESID 3 (N): H 8.391 8.391 8.400 -0.009 RESID 4 (V): HA 3.912 3.912 3.935 -0.023 RESID 4 (V): H 8.074 8.074 7.721 0.353 RESID 5 (G): H 8.341 8.341 7.725 0.616 RESID 6 (L): HA 4.168 4.168 4.439 -0.271 RESID 6 (L): H 7.967 7.967 7.599 0.368 RESID 7 (S): HA 4.519 4.519 4.234 0.285 RESID 7 (S): H 8.236 8.236 8.018 0.218 RESID 9 (G): H 8.255 8.255 7.595 0.660 RESID 10 (L): HA 4.179 4.179 4.230 -0.051 RESID 10 (L): H 7.896 7.896 8.389 -0.493 RESID 11 (S): HA 4.279 4.279 4.234 0.045 RESID 11 (S): H 8.243 8.243 7.972 0.271 RESID 12 (T): HA 4.099 4.099 4.221 -0.122 RESID 12 (T): H 7.990 7.990 7.488 0.502 RESID 13 (A): HA 4.075 4.075 4.453 -0.378 RESID 13 (A): H 8.062 8.062 7.487 0.575 RESID 14 (L): HA 4.178 4.178 4.198 -0.020 RESID 14 (L): H 8.086 8.086 7.968 0.118 RESID 15 (T): HA 4.092 4.092 4.507 -0.415 RESID 15 (T): H 7.858 7.858 7.496 0.362 RESID 16 (G): H 8.178 8.178 7.851 0.327 RESID 17 (F): HA 4.465 4.465 4.222 0.243 RESID 17 (F): H 7.902 7.902 8.092 -0.190 RESID 18 (T): HA 4.046 4.046 4.129 -0.083 RESID 18 (T): H 7.944 7.944 6.327 1.617 RESID 19 (L): HA 4.117 4.117 4.183 -0.066 RESID 19 (L): H 8.149 8.149 7.354 0.795 RESID 20 (V): HA 4.172 4.172 3.966 0.206 RESID 20 (V): H 8.030 8.030 8.302 -0.272 RESID 22 (V): HA 3.808 3.808 4.024 -0.216 RESID 22 (V): H 8.129 8.129 7.513 0.616 RESID 23 (E): HA 4.145 4.145 4.175 -0.030 RESID 23 (E): H 8.344 8.344 7.795 0.549 RESID 24 (D): HA 4.380 4.380 4.493 -0.113 RESID 24 (D): H 8.279 8.279 7.822 0.457 N HA C CA CB H RESID 3 (N): ----- -0.047 ----- ----- ----- -0.009 RESID 4 (V): ----- -0.023 ----- ----- ----- 0.353 RESID 5 (G): ----- ----- ----- ----- ----- 0.616 RESID 6 (L): ----- -0.271 ----- ----- ----- 0.368 RESID 7 (S): ----- 0.285 ----- ----- ----- 0.218 RESID 9 (G): ----- ----- ----- ----- ----- 0.660 RESID 10 (L): ----- -0.051 ----- ----- ----- -0.493 RESID 11 (S): ----- 0.045 ----- ----- ----- 0.271 RESID 12 (T): ----- -0.122 ----- ----- ----- 0.502 RESID 13 (A): ----- -0.378 ----- ----- ----- 0.575 RESID 14 (L): ----- -0.020 ----- ----- ----- 0.118 RESID 15 (T): ----- -0.415 ----- ----- ----- 0.362 RESID 16 (G): ----- ----- ----- ----- ----- 0.327 RESID 17 (F): ----- 0.243 ----- ----- ----- -0.190 RESID 18 (T): ----- -0.083 ----- ----- ----- 1.617 RESID 19 (L): ----- -0.066 ----- ----- ----- 0.795 RESID 20 (V): ----- 0.206 ----- ----- ----- -0.272 RESID 22 (V): ----- -0.216 ----- ----- ----- 0.616 RESID 23 (E): ----- -0.030 ----- ----- ----- 0.549 RESID 24 (D): ----- -0.113 ----- ----- ----- 0.457 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: 25 Average Difference: 0.092 +/- 0.193 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: 0.557 ppm Count: 21 Average Difference: -0.355 +/- 0.440 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.539 0.139 RESID 3 (N): HA 4.525 4.525 4.559 -0.034 RESID 3 (N): H 8.391 8.391 8.559 -0.168 RESID 4 (V): HA 3.912 3.912 3.821 0.091 RESID 4 (V): H 8.074 8.074 7.629 0.445 RESID 5 (G): H 8.341 8.341 7.614 0.727 RESID 6 (L): HA 4.168 4.168 4.391 -0.223 RESID 6 (L): H 7.967 7.967 7.596 0.371 RESID 7 (S): HA 4.519 4.519 4.228 0.291 RESID 7 (S): H 8.236 8.236 8.000 0.236 RESID 9 (G): H 8.255 8.255 7.653 0.602 RESID 10 (L): HA 4.179 4.179 4.220 -0.041 RESID 10 (L): H 7.896 7.896 8.417 -0.521 RESID 11 (S): HA 4.279 4.279 4.284 -0.005 RESID 11 (S): H 8.243 8.243 8.036 0.207 RESID 12 (T): HA 4.099 4.099 4.213 -0.114 RESID 12 (T): H 7.990 7.990 7.468 0.522 RESID 13 (A): HA 4.075 4.075 4.392 -0.317 RESID 13 (A): H 8.062 8.062 7.490 0.572 RESID 14 (L): HA 4.178 4.178 4.199 -0.021 RESID 14 (L): H 8.086 8.086 7.965 0.121 RESID 15 (T): HA 4.092 4.092 4.507 -0.415 RESID 15 (T): H 7.858 7.858 7.495 0.363 RESID 16 (G): H 8.178 8.178 7.838 0.340 RESID 17 (F): HA 4.465 4.465 4.211 0.254 RESID 17 (F): H 7.902 7.902 8.059 -0.157 RESID 18 (T): HA 4.046 4.046 4.045 0.001 RESID 18 (T): H 7.944 7.944 6.235 1.709 RESID 19 (L): HA 4.117 4.117 4.143 -0.026 RESID 19 (L): H 8.149 8.149 7.393 0.756 RESID 20 (V): HA 4.172 4.172 4.015 0.157 RESID 20 (V): H 8.030 8.030 8.318 -0.288 RESID 22 (V): HA 3.808 3.808 3.764 0.044 RESID 22 (V): H 8.129 8.129 7.448 0.681 RESID 23 (E): HA 4.145 4.145 4.112 0.033 RESID 23 (E): H 8.344 8.344 7.653 0.691 RESID 24 (D): HA 4.380 4.380 4.492 -0.112 RESID 24 (D): H 8.279 8.279 7.740 0.539 N HA C CA CB H RESID 3 (N): ----- -0.034 ----- ----- ----- -0.168 RESID 4 (V): ----- 0.091 ----- ----- ----- 0.445 RESID 5 (G): ----- ----- ----- ----- ----- 0.727 RESID 6 (L): ----- -0.223 ----- ----- ----- 0.371 RESID 7 (S): ----- 0.291 ----- ----- ----- 0.236 RESID 9 (G): ----- ----- ----- ----- ----- 0.602 RESID 10 (L): ----- -0.041 ----- ----- ----- -0.521 RESID 11 (S): ----- -0.005 ----- ----- ----- 0.207 RESID 12 (T): ----- -0.114 ----- ----- ----- 0.522 RESID 13 (A): ----- -0.317 ----- ----- ----- 0.572 RESID 14 (L): ----- -0.021 ----- ----- ----- 0.121 RESID 15 (T): ----- -0.415 ----- ----- ----- 0.363 RESID 16 (G): ----- ----- ----- ----- ----- 0.340 RESID 17 (F): ----- 0.254 ----- ----- ----- -0.157 RESID 18 (T): ----- 0.001 ----- ----- ----- 1.709 RESID 19 (L): ----- -0.026 ----- ----- ----- 0.756 RESID 20 (V): ----- 0.157 ----- ----- ----- -0.288 RESID 22 (V): ----- 0.044 ----- ----- ----- 0.681 RESID 23 (E): ----- 0.033 ----- ----- ----- 0.691 RESID 24 (D): ----- -0.112 ----- ----- ----- 0.539 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: 25 Average Difference: 0.065 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 21 Average Difference: -0.376 +/- 0.468 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.481 0.197 RESID 3 (N): HA 4.525 4.525 4.549 -0.024 RESID 3 (N): H 8.391 8.391 8.386 0.005 RESID 4 (V): HA 3.912 3.912 3.876 0.036 RESID 4 (V): H 8.074 8.074 7.774 0.300 RESID 5 (G): H 8.341 8.341 7.717 0.624 RESID 6 (L): HA 4.168 4.168 4.517 -0.349 RESID 6 (L): H 7.967 7.967 7.635 0.332 RESID 7 (S): HA 4.519 4.519 4.303 0.216 RESID 7 (S): H 8.236 8.236 8.047 0.189 RESID 9 (G): H 8.255 8.255 7.650 0.605 RESID 10 (L): HA 4.179 4.179 4.231 -0.052 RESID 10 (L): H 7.896 7.896 8.388 -0.492 RESID 11 (S): HA 4.279 4.279 4.270 0.009 RESID 11 (S): H 8.243 8.243 8.047 0.196 RESID 12 (T): HA 4.099 4.099 4.233 -0.134 RESID 12 (T): H 7.990 7.990 7.490 0.500 RESID 13 (A): HA 4.075 4.075 4.387 -0.312 RESID 13 (A): H 8.062 8.062 7.503 0.559 RESID 14 (L): HA 4.178 4.178 4.199 -0.021 RESID 14 (L): H 8.086 8.086 8.026 0.060 RESID 15 (T): HA 4.092 4.092 4.522 -0.430 RESID 15 (T): H 7.858 7.858 7.520 0.338 RESID 16 (G): H 8.178 8.178 7.797 0.381 RESID 17 (F): HA 4.465 4.465 4.222 0.243 RESID 17 (F): H 7.902 7.902 8.093 -0.191 RESID 18 (T): HA 4.046 4.046 4.131 -0.085 RESID 18 (T): H 7.944 7.944 6.328 1.616 RESID 19 (L): HA 4.117 4.117 4.202 -0.085 RESID 19 (L): H 8.149 8.149 7.348 0.801 RESID 20 (V): HA 4.172 4.172 4.008 0.164 RESID 20 (V): H 8.030 8.030 8.373 -0.343 RESID 22 (V): HA 3.808 3.808 4.011 -0.203 RESID 22 (V): H 8.129 8.129 7.482 0.647 RESID 23 (E): HA 4.145 4.145 4.164 -0.019 RESID 23 (E): H 8.344 8.344 7.682 0.662 RESID 24 (D): HA 4.380 4.380 4.499 -0.119 RESID 24 (D): H 8.279 8.279 7.835 0.444 N HA C CA CB H RESID 3 (N): ----- -0.024 ----- ----- ----- 0.005 RESID 4 (V): ----- 0.036 ----- ----- ----- 0.300 RESID 5 (G): ----- ----- ----- ----- ----- 0.624 RESID 6 (L): ----- -0.349 ----- ----- ----- 0.332 RESID 7 (S): ----- 0.216 ----- ----- ----- 0.189 RESID 9 (G): ----- ----- ----- ----- ----- 0.605 RESID 10 (L): ----- -0.052 ----- ----- ----- -0.492 RESID 11 (S): ----- 0.009 ----- ----- ----- 0.196 RESID 12 (T): ----- -0.134 ----- ----- ----- 0.500 RESID 13 (A): ----- -0.312 ----- ----- ----- 0.559 RESID 14 (L): ----- -0.021 ----- ----- ----- 0.060 RESID 15 (T): ----- -0.430 ----- ----- ----- 0.338 RESID 16 (G): ----- ----- ----- ----- ----- 0.381 RESID 17 (F): ----- 0.243 ----- ----- ----- -0.191 RESID 18 (T): ----- -0.085 ----- ----- ----- 1.616 RESID 19 (L): ----- -0.085 ----- ----- ----- 0.801 RESID 20 (V): ----- 0.164 ----- ----- ----- -0.343 RESID 22 (V): ----- -0.203 ----- ----- ----- 0.647 RESID 23 (E): ----- -0.019 ----- ----- ----- 0.662 RESID 24 (D): ----- -0.119 ----- ----- ----- 0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 25 Average Difference: 0.101 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 21 Average Difference: -0.354 +/- 0.445 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.500 0.178 RESID 3 (N): HA 4.525 4.525 4.524 0.001 RESID 3 (N): H 8.391 8.391 8.435 -0.044 RESID 4 (V): HA 3.912 3.912 3.844 0.068 RESID 4 (V): H 8.074 8.074 7.733 0.341 RESID 5 (G): H 8.341 8.341 7.656 0.685 RESID 6 (L): HA 4.168 4.168 4.410 -0.242 RESID 6 (L): H 7.967 7.967 7.532 0.435 RESID 7 (S): HA 4.519 4.519 4.234 0.285 RESID 7 (S): H 8.236 8.236 7.986 0.250 RESID 9 (G): H 8.255 8.255 7.618 0.637 RESID 10 (L): HA 4.179 4.179 4.338 -0.159 RESID 10 (L): H 7.896 7.896 8.427 -0.531 RESID 11 (S): HA 4.279 4.279 4.249 0.030 RESID 11 (S): H 8.243 8.243 7.975 0.268 RESID 12 (T): HA 4.099 4.099 4.204 -0.105 RESID 12 (T): H 7.990 7.990 7.443 0.547 RESID 13 (A): HA 4.075 4.075 4.398 -0.323 RESID 13 (A): H 8.062 8.062 7.494 0.568 RESID 14 (L): HA 4.178 4.178 4.199 -0.021 RESID 14 (L): H 8.086 8.086 8.027 0.059 RESID 15 (T): HA 4.092 4.092 4.525 -0.433 RESID 15 (T): H 7.858 7.858 7.521 0.337 RESID 16 (G): H 8.178 8.178 7.798 0.380 RESID 17 (F): HA 4.465 4.465 4.218 0.247 RESID 17 (F): H 7.902 7.902 8.066 -0.164 RESID 18 (T): HA 4.046 4.046 4.067 -0.021 RESID 18 (T): H 7.944 7.944 6.252 1.692 RESID 19 (L): HA 4.117 4.117 4.172 -0.055 RESID 19 (L): H 8.149 8.149 7.374 0.775 RESID 20 (V): HA 4.172 4.172 4.051 0.121 RESID 20 (V): H 8.030 8.030 8.316 -0.286 RESID 22 (V): HA 3.808 3.808 4.007 -0.199 RESID 22 (V): H 8.129 8.129 7.452 0.677 RESID 23 (E): HA 4.145 4.145 4.156 -0.011 RESID 23 (E): H 8.344 8.344 7.649 0.695 RESID 24 (D): HA 4.380 4.380 4.471 -0.091 RESID 24 (D): H 8.279 8.279 7.779 0.500 N HA C CA CB H RESID 3 (N): ----- 0.001 ----- ----- ----- -0.044 RESID 4 (V): ----- 0.068 ----- ----- ----- 0.341 RESID 5 (G): ----- ----- ----- ----- ----- 0.685 RESID 6 (L): ----- -0.242 ----- ----- ----- 0.435 RESID 7 (S): ----- 0.285 ----- ----- ----- 0.250 RESID 9 (G): ----- ----- ----- ----- ----- 0.637 RESID 10 (L): ----- -0.159 ----- ----- ----- -0.531 RESID 11 (S): ----- 0.030 ----- ----- ----- 0.268 RESID 12 (T): ----- -0.105 ----- ----- ----- 0.547 RESID 13 (A): ----- -0.323 ----- ----- ----- 0.568 RESID 14 (L): ----- -0.021 ----- ----- ----- 0.059 RESID 15 (T): ----- -0.433 ----- ----- ----- 0.337 RESID 16 (G): ----- ----- ----- ----- ----- 0.380 RESID 17 (F): ----- 0.247 ----- ----- ----- -0.164 RESID 18 (T): ----- -0.021 ----- ----- ----- 1.692 RESID 19 (L): ----- -0.055 ----- ----- ----- 0.775 RESID 20 (V): ----- 0.121 ----- ----- ----- -0.286 RESID 22 (V): ----- -0.199 ----- ----- ----- 0.677 RESID 23 (E): ----- -0.011 ----- ----- ----- 0.695 RESID 24 (D): ----- -0.091 ----- ----- ----- 0.500 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 25 Average Difference: 0.090 +/- 0.183 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: 0.589 ppm Count: 21 Average Difference: -0.381 +/- 0.460 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.501 0.177 RESID 3 (N): HA 4.525 4.525 4.541 -0.016 RESID 3 (N): H 8.391 8.391 8.404 -0.013 RESID 4 (V): HA 3.912 3.912 3.862 0.050 RESID 4 (V): H 8.074 8.074 7.815 0.259 RESID 5 (G): H 8.341 8.341 7.621 0.720 RESID 6 (L): HA 4.168 4.168 4.362 -0.194 RESID 6 (L): H 7.967 7.967 7.582 0.385 RESID 7 (S): HA 4.519 4.519 4.196 0.323 RESID 7 (S): H 8.236 8.236 7.995 0.241 RESID 9 (G): H 8.255 8.255 7.643 0.612 RESID 10 (L): HA 4.179 4.179 4.170 0.009 RESID 10 (L): H 7.896 7.896 8.451 -0.555 RESID 11 (S): HA 4.279 4.279 4.228 0.051 RESID 11 (S): H 8.243 8.243 7.976 0.267 RESID 12 (T): HA 4.099 4.099 4.220 -0.121 RESID 12 (T): H 7.990 7.990 7.486 0.504 RESID 13 (A): HA 4.075 4.075 4.451 -0.376 RESID 13 (A): H 8.062 8.062 7.486 0.576 RESID 14 (L): HA 4.178 4.178 4.196 -0.018 RESID 14 (L): H 8.086 8.086 7.964 0.122 RESID 15 (T): HA 4.092 4.092 4.509 -0.417 RESID 15 (T): H 7.858 7.858 7.497 0.361 RESID 16 (G): H 8.178 8.178 7.845 0.333 RESID 17 (F): HA 4.465 4.465 4.191 0.274 RESID 17 (F): H 7.902 7.902 8.026 -0.124 RESID 18 (T): HA 4.046 4.046 4.104 -0.058 RESID 18 (T): H 7.944 7.944 6.355 1.589 RESID 19 (L): HA 4.117 4.117 4.177 -0.060 RESID 19 (L): H 8.149 8.149 7.364 0.785 RESID 20 (V): HA 4.172 4.172 4.055 0.117 RESID 20 (V): H 8.030 8.030 8.314 -0.284 RESID 22 (V): HA 3.808 3.808 3.982 -0.174 RESID 22 (V): H 8.129 8.129 7.517 0.612 RESID 23 (E): HA 4.145 4.145 4.132 0.013 RESID 23 (E): H 8.344 8.344 7.670 0.674 RESID 24 (D): HA 4.380 4.380 4.467 -0.087 RESID 24 (D): H 8.279 8.279 7.754 0.525 N HA C CA CB H RESID 3 (N): ----- -0.016 ----- ----- ----- -0.013 RESID 4 (V): ----- 0.050 ----- ----- ----- 0.259 RESID 5 (G): ----- ----- ----- ----- ----- 0.720 RESID 6 (L): ----- -0.194 ----- ----- ----- 0.385 RESID 7 (S): ----- 0.323 ----- ----- ----- 0.241 RESID 9 (G): ----- ----- ----- ----- ----- 0.612 RESID 10 (L): ----- 0.009 ----- ----- ----- -0.555 RESID 11 (S): ----- 0.051 ----- ----- ----- 0.267 RESID 12 (T): ----- -0.121 ----- ----- ----- 0.504 RESID 13 (A): ----- -0.376 ----- ----- ----- 0.576 RESID 14 (L): ----- -0.018 ----- ----- ----- 0.122 RESID 15 (T): ----- -0.417 ----- ----- ----- 0.361 RESID 16 (G): ----- ----- ----- ----- ----- 0.333 RESID 17 (F): ----- 0.274 ----- ----- ----- -0.124 RESID 18 (T): ----- -0.058 ----- ----- ----- 1.589 RESID 19 (L): ----- -0.060 ----- ----- ----- 0.785 RESID 20 (V): ----- 0.117 ----- ----- ----- -0.284 RESID 22 (V): ----- -0.174 ----- ----- ----- 0.612 RESID 23 (E): ----- 0.013 ----- ----- ----- 0.674 RESID 24 (D): ----- -0.087 ----- ----- ----- 0.525 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 25 Average Difference: 0.080 +/- 0.192 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: 0.567 ppm Count: 21 Average Difference: -0.370 +/- 0.441 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.522 0.156 RESID 3 (N): HA 4.525 4.525 4.496 0.029 RESID 3 (N): H 8.391 8.391 8.519 -0.128 RESID 4 (V): HA 3.912 3.912 3.843 0.069 RESID 4 (V): H 8.074 8.074 7.925 0.149 RESID 5 (G): H 8.341 8.341 7.615 0.726 RESID 6 (L): HA 4.168 4.168 4.409 -0.241 RESID 6 (L): H 7.967 7.967 7.608 0.359 RESID 7 (S): HA 4.519 4.519 4.283 0.236 RESID 7 (S): H 8.236 8.236 8.037 0.199 RESID 9 (G): H 8.255 8.255 7.573 0.682 RESID 10 (L): HA 4.179 4.179 4.203 -0.024 RESID 10 (L): H 7.896 7.896 8.402 -0.506 RESID 11 (S): HA 4.279 4.279 4.240 0.039 RESID 11 (S): H 8.243 8.243 8.073 0.170 RESID 12 (T): HA 4.099 4.099 4.205 -0.106 RESID 12 (T): H 7.990 7.990 7.446 0.544 RESID 13 (A): HA 4.075 4.075 4.453 -0.378 RESID 13 (A): H 8.062 8.062 7.487 0.575 RESID 14 (L): HA 4.178 4.178 4.173 0.005 RESID 14 (L): H 8.086 8.086 7.990 0.096 RESID 15 (T): HA 4.092 4.092 4.484 -0.393 RESID 15 (T): H 7.858 7.858 7.494 0.364 RESID 16 (G): H 8.178 8.178 7.827 0.351 RESID 17 (F): HA 4.465 4.465 4.193 0.272 RESID 17 (F): H 7.902 7.902 8.027 -0.125 RESID 18 (T): HA 4.046 4.046 4.110 -0.064 RESID 18 (T): H 7.944 7.944 6.362 1.582 RESID 19 (L): HA 4.117 4.117 4.205 -0.088 RESID 19 (L): H 8.149 8.149 7.421 0.728 RESID 20 (V): HA 4.172 4.172 4.031 0.141 RESID 20 (V): H 8.030 8.030 8.330 -0.300 RESID 22 (V): HA 3.808 3.808 4.017 -0.209 RESID 22 (V): H 8.129 8.129 7.521 0.608 RESID 23 (E): HA 4.145 4.145 4.135 0.010 RESID 23 (E): H 8.344 8.344 7.683 0.661 RESID 24 (D): HA 4.380 4.380 4.492 -0.112 RESID 24 (D): H 8.279 8.279 7.772 0.507 N HA C CA CB H RESID 3 (N): ----- 0.029 ----- ----- ----- -0.128 RESID 4 (V): ----- 0.069 ----- ----- ----- 0.149 RESID 5 (G): ----- ----- ----- ----- ----- 0.726 RESID 6 (L): ----- -0.241 ----- ----- ----- 0.359 RESID 7 (S): ----- 0.236 ----- ----- ----- 0.199 RESID 9 (G): ----- ----- ----- ----- ----- 0.682 RESID 10 (L): ----- -0.024 ----- ----- ----- -0.506 RESID 11 (S): ----- 0.039 ----- ----- ----- 0.170 RESID 12 (T): ----- -0.106 ----- ----- ----- 0.544 RESID 13 (A): ----- -0.378 ----- ----- ----- 0.575 RESID 14 (L): ----- 0.005 ----- ----- ----- 0.096 RESID 15 (T): ----- -0.393 ----- ----- ----- 0.364 RESID 16 (G): ----- ----- ----- ----- ----- 0.351 RESID 17 (F): ----- 0.272 ----- ----- ----- -0.125 RESID 18 (T): ----- -0.064 ----- ----- ----- 1.582 RESID 19 (L): ----- -0.088 ----- ----- ----- 0.728 RESID 20 (V): ----- 0.141 ----- ----- ----- -0.300 RESID 22 (V): ----- -0.209 ----- ----- ----- 0.608 RESID 23 (E): ----- 0.010 ----- ----- ----- 0.661 RESID 24 (D): ----- -0.112 ----- ----- ----- 0.507 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: 25 Average Difference: 0.080 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 21 Average Difference: -0.352 +/- 0.447 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.467 0.211 RESID 3 (N): HA 4.525 4.525 4.546 -0.021 RESID 3 (N): H 8.391 8.391 8.536 -0.145 RESID 4 (V): HA 3.912 3.912 3.836 0.076 RESID 4 (V): H 8.074 8.074 7.712 0.362 RESID 5 (G): H 8.341 8.341 7.617 0.724 RESID 6 (L): HA 4.168 4.168 4.378 -0.210 RESID 6 (L): H 7.967 7.967 7.577 0.390 RESID 7 (S): HA 4.519 4.519 4.288 0.231 RESID 7 (S): H 8.236 8.236 7.972 0.264 RESID 9 (G): H 8.255 8.255 7.599 0.656 RESID 10 (L): HA 4.179 4.179 4.208 -0.029 RESID 10 (L): H 7.896 7.896 8.367 -0.471 RESID 11 (S): HA 4.279 4.279 4.203 0.076 RESID 11 (S): H 8.243 8.243 8.001 0.242 RESID 12 (T): HA 4.099 4.099 4.202 -0.103 RESID 12 (T): H 7.990 7.990 7.500 0.490 RESID 13 (A): HA 4.075 4.075 4.390 -0.315 RESID 13 (A): H 8.062 8.062 7.498 0.564 RESID 14 (L): HA 4.178 4.178 4.205 -0.027 RESID 14 (L): H 8.086 8.086 8.021 0.065 RESID 15 (T): HA 4.092 4.092 4.532 -0.440 RESID 15 (T): H 7.858 7.858 7.522 0.336 RESID 16 (G): H 8.178 8.178 7.797 0.381 RESID 17 (F): HA 4.465 4.465 4.215 0.250 RESID 17 (F): H 7.902 7.902 8.063 -0.161 RESID 18 (T): HA 4.046 4.046 4.066 -0.020 RESID 18 (T): H 7.944 7.944 6.252 1.692 RESID 19 (L): HA 4.117 4.117 4.178 -0.061 RESID 19 (L): H 8.149 8.149 7.419 0.730 RESID 20 (V): HA 4.172 4.172 3.992 0.180 RESID 20 (V): H 8.030 8.030 8.365 -0.335 RESID 22 (V): HA 3.808 3.808 4.072 -0.264 RESID 22 (V): H 8.129 8.129 7.470 0.659 RESID 23 (E): HA 4.145 4.145 4.145 -0.000 RESID 23 (E): H 8.344 8.344 7.650 0.694 RESID 24 (D): HA 4.380 4.380 4.461 -0.081 RESID 24 (D): H 8.279 8.279 7.737 0.542 N HA C CA CB H RESID 3 (N): ----- -0.021 ----- ----- ----- -0.145 RESID 4 (V): ----- 0.076 ----- ----- ----- 0.362 RESID 5 (G): ----- ----- ----- ----- ----- 0.724 RESID 6 (L): ----- -0.210 ----- ----- ----- 0.390 RESID 7 (S): ----- 0.231 ----- ----- ----- 0.264 RESID 9 (G): ----- ----- ----- ----- ----- 0.656 RESID 10 (L): ----- -0.029 ----- ----- ----- -0.471 RESID 11 (S): ----- 0.076 ----- ----- ----- 0.242 RESID 12 (T): ----- -0.103 ----- ----- ----- 0.490 RESID 13 (A): ----- -0.315 ----- ----- ----- 0.564 RESID 14 (L): ----- -0.027 ----- ----- ----- 0.065 RESID 15 (T): ----- -0.440 ----- ----- ----- 0.336 RESID 16 (G): ----- ----- ----- ----- ----- 0.381 RESID 17 (F): ----- 0.250 ----- ----- ----- -0.161 RESID 18 (T): ----- -0.020 ----- ----- ----- 1.692 RESID 19 (L): ----- -0.061 ----- ----- ----- 0.730 RESID 20 (V): ----- 0.180 ----- ----- ----- -0.335 RESID 22 (V): ----- -0.264 ----- ----- ----- 0.659 RESID 23 (E): ----- -0.000 ----- ----- ----- 0.694 RESID 24 (D): ----- -0.081 ----- ----- ----- 0.542 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 25 Average Difference: 0.079 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 21 Average Difference: -0.376 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.570 0.108 RESID 3 (N): HA 4.525 4.525 4.527 -0.002 RESID 3 (N): H 8.391 8.391 8.510 -0.119 RESID 4 (V): HA 3.912 3.912 3.832 0.080 RESID 4 (V): H 8.074 8.074 7.769 0.305 RESID 5 (G): H 8.341 8.341 7.612 0.729 RESID 6 (L): HA 4.168 4.168 4.390 -0.222 RESID 6 (L): H 7.967 7.967 7.607 0.360 RESID 7 (S): HA 4.519 4.519 4.236 0.283 RESID 7 (S): H 8.236 8.236 8.001 0.235 RESID 9 (G): H 8.255 8.255 7.607 0.648 RESID 10 (L): HA 4.179 4.179 4.183 -0.004 RESID 10 (L): H 7.896 7.896 8.401 -0.505 RESID 11 (S): HA 4.279 4.279 4.226 0.053 RESID 11 (S): H 8.243 8.243 7.996 0.247 RESID 12 (T): HA 4.099 4.099 4.197 -0.098 RESID 12 (T): H 7.990 7.990 7.484 0.506 RESID 13 (A): HA 4.075 4.075 4.394 -0.319 RESID 13 (A): H 8.062 8.062 7.495 0.567 RESID 14 (L): HA 4.178 4.178 4.196 -0.018 RESID 14 (L): H 8.086 8.086 7.962 0.124 RESID 15 (T): HA 4.092 4.092 4.508 -0.416 RESID 15 (T): H 7.858 7.858 7.497 0.361 RESID 16 (G): H 8.178 8.178 7.847 0.331 RESID 17 (F): HA 4.465 4.465 4.191 0.274 RESID 17 (F): H 7.902 7.902 8.025 -0.123 RESID 18 (T): HA 4.046 4.046 4.105 -0.059 RESID 18 (T): H 7.944 7.944 6.356 1.588 RESID 19 (L): HA 4.117 4.117 4.189 -0.072 RESID 19 (L): H 8.149 8.149 7.412 0.737 RESID 20 (V): HA 4.172 4.172 3.904 0.268 RESID 20 (V): H 8.030 8.030 8.398 -0.368 RESID 22 (V): HA 3.808 3.808 3.956 -0.148 RESID 22 (V): H 8.129 8.129 7.473 0.656 RESID 23 (E): HA 4.145 4.145 4.132 0.013 RESID 23 (E): H 8.344 8.344 7.680 0.664 RESID 24 (D): HA 4.380 4.380 4.444 -0.064 RESID 24 (D): H 8.279 8.279 7.771 0.508 N HA C CA CB H RESID 3 (N): ----- -0.002 ----- ----- ----- -0.119 RESID 4 (V): ----- 0.080 ----- ----- ----- 0.305 RESID 5 (G): ----- ----- ----- ----- ----- 0.729 RESID 6 (L): ----- -0.222 ----- ----- ----- 0.360 RESID 7 (S): ----- 0.283 ----- ----- ----- 0.235 RESID 9 (G): ----- ----- ----- ----- ----- 0.648 RESID 10 (L): ----- -0.004 ----- ----- ----- -0.505 RESID 11 (S): ----- 0.053 ----- ----- ----- 0.247 RESID 12 (T): ----- -0.098 ----- ----- ----- 0.506 RESID 13 (A): ----- -0.319 ----- ----- ----- 0.567 RESID 14 (L): ----- -0.018 ----- ----- ----- 0.124 RESID 15 (T): ----- -0.416 ----- ----- ----- 0.361 RESID 16 (G): ----- ----- ----- ----- ----- 0.331 RESID 17 (F): ----- 0.274 ----- ----- ----- -0.123 RESID 18 (T): ----- -0.059 ----- ----- ----- 1.588 RESID 19 (L): ----- -0.072 ----- ----- ----- 0.737 RESID 20 (V): ----- 0.268 ----- ----- ----- -0.368 RESID 22 (V): ----- -0.148 ----- ----- ----- 0.656 RESID 23 (E): ----- 0.013 ----- ----- ----- 0.664 RESID 24 (D): ----- -0.064 ----- ----- ----- 0.508 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 25 Average Difference: 0.064 +/- 0.197 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: 0.567 ppm Count: 21 Average Difference: -0.360 +/- 0.449 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.639 0.039 RESID 3 (N): HA 4.525 4.525 4.511 0.014 RESID 3 (N): H 8.391 8.391 8.579 -0.188 RESID 4 (V): HA 3.912 3.912 3.836 0.076 RESID 4 (V): H 8.074 8.074 7.700 0.374 RESID 5 (G): H 8.341 8.341 7.619 0.722 RESID 6 (L): HA 4.168 4.168 4.416 -0.248 RESID 6 (L): H 7.967 7.967 7.539 0.428 RESID 7 (S): HA 4.519 4.519 4.290 0.229 RESID 7 (S): H 8.236 8.236 7.974 0.262 RESID 9 (G): H 8.255 8.255 7.626 0.629 RESID 10 (L): HA 4.179 4.179 4.352 -0.173 RESID 10 (L): H 7.896 7.896 8.444 -0.548 RESID 11 (S): HA 4.279 4.279 4.284 -0.005 RESID 11 (S): H 8.243 8.243 8.027 0.216 RESID 12 (T): HA 4.099 4.099 4.223 -0.124 RESID 12 (T): H 7.990 7.990 7.461 0.529 RESID 13 (A): HA 4.075 4.075 4.454 -0.379 RESID 13 (A): H 8.062 8.062 7.490 0.572 RESID 14 (L): HA 4.178 4.178 4.206 -0.028 RESID 14 (L): H 8.086 8.086 8.021 0.065 RESID 15 (T): HA 4.092 4.092 4.533 -0.441 RESID 15 (T): H 7.858 7.858 7.524 0.334 RESID 16 (G): H 8.178 8.178 7.799 0.379 RESID 17 (F): HA 4.465 4.465 4.220 0.245 RESID 17 (F): H 7.902 7.902 8.065 -0.163 RESID 18 (T): HA 4.046 4.046 4.073 -0.027 RESID 18 (T): H 7.944 7.944 6.258 1.686 RESID 19 (L): HA 4.117 4.117 4.177 -0.060 RESID 19 (L): H 8.149 8.149 7.416 0.733 RESID 20 (V): HA 4.172 4.172 3.997 0.175 RESID 20 (V): H 8.030 8.030 8.419 -0.389 RESID 22 (V): HA 3.808 3.808 4.039 -0.231 RESID 22 (V): H 8.129 8.129 7.324 0.805 RESID 23 (E): HA 4.145 4.145 4.152 -0.007 RESID 23 (E): H 8.344 8.344 7.773 0.571 RESID 24 (D): HA 4.380 4.380 4.549 -0.169 RESID 24 (D): H 8.279 8.279 7.811 0.468 N HA C CA CB H RESID 3 (N): ----- 0.014 ----- ----- ----- -0.188 RESID 4 (V): ----- 0.076 ----- ----- ----- 0.374 RESID 5 (G): ----- ----- ----- ----- ----- 0.722 RESID 6 (L): ----- -0.248 ----- ----- ----- 0.428 RESID 7 (S): ----- 0.229 ----- ----- ----- 0.262 RESID 9 (G): ----- ----- ----- ----- ----- 0.629 RESID 10 (L): ----- -0.173 ----- ----- ----- -0.548 RESID 11 (S): ----- -0.005 ----- ----- ----- 0.216 RESID 12 (T): ----- -0.124 ----- ----- ----- 0.529 RESID 13 (A): ----- -0.379 ----- ----- ----- 0.572 RESID 14 (L): ----- -0.028 ----- ----- ----- 0.065 RESID 15 (T): ----- -0.441 ----- ----- ----- 0.334 RESID 16 (G): ----- ----- ----- ----- ----- 0.379 RESID 17 (F): ----- 0.245 ----- ----- ----- -0.163 RESID 18 (T): ----- -0.027 ----- ----- ----- 1.686 RESID 19 (L): ----- -0.060 ----- ----- ----- 0.733 RESID 20 (V): ----- 0.175 ----- ----- ----- -0.389 RESID 22 (V): ----- -0.231 ----- ----- ----- 0.805 RESID 23 (E): ----- -0.007 ----- ----- ----- 0.571 RESID 24 (D): ----- -0.169 ----- ----- ----- 0.468 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 25 Average Difference: 0.093 +/- 0.195 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: 0.590 ppm Count: 21 Average Difference: -0.358 +/- 0.480 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.666 0.012 RESID 3 (N): HA 4.525 4.525 4.561 -0.036 RESID 3 (N): H 8.391 8.391 8.394 -0.003 RESID 4 (V): HA 3.912 3.912 3.918 -0.006 RESID 4 (V): H 8.074 8.074 7.975 0.099 RESID 5 (G): H 8.341 8.341 7.728 0.613 RESID 6 (L): HA 4.168 4.168 4.477 -0.309 RESID 6 (L): H 7.967 7.967 7.623 0.344 RESID 7 (S): HA 4.519 4.519 4.216 0.303 RESID 7 (S): H 8.236 8.236 8.058 0.178 RESID 9 (G): H 8.255 8.255 7.582 0.673 RESID 10 (L): HA 4.179 4.179 4.186 -0.007 RESID 10 (L): H 7.896 7.896 8.466 -0.570 RESID 11 (S): HA 4.279 4.279 4.201 0.078 RESID 11 (S): H 8.243 8.243 8.017 0.226 RESID 12 (T): HA 4.099 4.099 4.167 -0.068 RESID 12 (T): H 7.990 7.990 7.485 0.505 RESID 13 (A): HA 4.075 4.075 4.389 -0.314 RESID 13 (A): H 8.062 8.062 7.497 0.565 RESID 14 (L): HA 4.178 4.178 4.203 -0.025 RESID 14 (L): H 8.086 8.086 7.972 0.114 RESID 15 (T): HA 4.092 4.092 4.514 -0.422 RESID 15 (T): H 7.858 7.858 7.502 0.356 RESID 16 (G): H 8.178 8.178 7.840 0.338 RESID 17 (F): HA 4.465 4.465 4.193 0.272 RESID 17 (F): H 7.902 7.902 8.023 -0.121 RESID 18 (T): HA 4.046 4.046 4.112 -0.066 RESID 18 (T): H 7.944 7.944 6.362 1.582 RESID 19 (L): HA 4.117 4.117 4.183 -0.066 RESID 19 (L): H 8.149 8.149 7.364 0.785 RESID 20 (V): HA 4.172 4.172 3.948 0.224 RESID 20 (V): H 8.030 8.030 8.398 -0.368 RESID 22 (V): HA 3.808 3.808 3.982 -0.174 RESID 22 (V): H 8.129 8.129 7.417 0.712 RESID 23 (E): HA 4.145 4.145 4.175 -0.030 RESID 23 (E): H 8.344 8.344 7.785 0.559 RESID 24 (D): HA 4.380 4.380 4.518 -0.138 RESID 24 (D): H 8.279 8.279 7.805 0.474 N HA C CA CB H RESID 3 (N): ----- -0.036 ----- ----- ----- -0.003 RESID 4 (V): ----- -0.006 ----- ----- ----- 0.099 RESID 5 (G): ----- ----- ----- ----- ----- 0.613 RESID 6 (L): ----- -0.309 ----- ----- ----- 0.344 RESID 7 (S): ----- 0.303 ----- ----- ----- 0.178 RESID 9 (G): ----- ----- ----- ----- ----- 0.673 RESID 10 (L): ----- -0.007 ----- ----- ----- -0.570 RESID 11 (S): ----- 0.078 ----- ----- ----- 0.226 RESID 12 (T): ----- -0.068 ----- ----- ----- 0.505 RESID 13 (A): ----- -0.314 ----- ----- ----- 0.565 RESID 14 (L): ----- -0.025 ----- ----- ----- 0.114 RESID 15 (T): ----- -0.422 ----- ----- ----- 0.356 RESID 16 (G): ----- ----- ----- ----- ----- 0.338 RESID 17 (F): ----- 0.272 ----- ----- ----- -0.121 RESID 18 (T): ----- -0.066 ----- ----- ----- 1.582 RESID 19 (L): ----- -0.066 ----- ----- ----- 0.785 RESID 20 (V): ----- 0.224 ----- ----- ----- -0.368 RESID 22 (V): ----- -0.174 ----- ----- ----- 0.712 RESID 23 (E): ----- -0.030 ----- ----- ----- 0.559 RESID 24 (D): ----- -0.138 ----- ----- ----- 0.474 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: 25 Average Difference: 0.075 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 21 Average Difference: -0.337 +/- 0.454 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.653 0.025 RESID 3 (N): HA 4.525 4.525 4.531 -0.006 RESID 3 (N): H 8.391 8.391 8.628 -0.237 RESID 4 (V): HA 3.912 3.912 3.839 0.073 RESID 4 (V): H 8.074 8.074 7.565 0.509 RESID 5 (G): H 8.341 8.341 7.618 0.723 RESID 6 (L): HA 4.168 4.168 4.397 -0.229 RESID 6 (L): H 7.967 7.967 7.578 0.389 RESID 7 (S): HA 4.519 4.519 4.308 0.211 RESID 7 (S): H 8.236 8.236 8.020 0.216 RESID 9 (G): H 8.255 8.255 7.619 0.636 RESID 10 (L): HA 4.179 4.179 4.283 -0.104 RESID 10 (L): H 7.896 7.896 8.385 -0.489 RESID 11 (S): HA 4.279 4.279 4.225 0.054 RESID 11 (S): H 8.243 8.243 8.045 0.198 RESID 12 (T): HA 4.099 4.099 4.217 -0.118 RESID 12 (T): H 7.990 7.990 7.472 0.518 RESID 13 (A): HA 4.075 4.075 4.451 -0.376 RESID 13 (A): H 8.062 8.062 7.487 0.575 RESID 14 (L): HA 4.178 4.178 4.195 -0.017 RESID 14 (L): H 8.086 8.086 8.031 0.055 RESID 15 (T): HA 4.092 4.092 4.516 -0.424 RESID 15 (T): H 7.858 7.858 7.517 0.341 RESID 16 (G): H 8.178 8.178 7.793 0.385 RESID 17 (F): HA 4.465 4.465 4.187 0.278 RESID 17 (F): H 7.902 7.902 8.021 -0.119 RESID 18 (T): HA 4.046 4.046 4.093 -0.047 RESID 18 (T): H 7.944 7.944 6.350 1.594 RESID 19 (L): HA 4.117 4.117 4.168 -0.051 RESID 19 (L): H 8.149 8.149 7.394 0.755 RESID 20 (V): HA 4.172 4.172 3.889 0.283 RESID 20 (V): H 8.030 8.030 8.378 -0.348 RESID 22 (V): HA 3.808 3.808 3.702 0.106 RESID 22 (V): H 8.129 8.129 7.371 0.758 RESID 23 (E): HA 4.145 4.145 4.116 0.029 RESID 23 (E): H 8.344 8.344 7.700 0.644 RESID 24 (D): HA 4.380 4.380 4.498 -0.118 RESID 24 (D): H 8.279 8.279 7.800 0.479 N HA C CA CB H RESID 3 (N): ----- -0.006 ----- ----- ----- -0.237 RESID 4 (V): ----- 0.073 ----- ----- ----- 0.509 RESID 5 (G): ----- ----- ----- ----- ----- 0.723 RESID 6 (L): ----- -0.229 ----- ----- ----- 0.389 RESID 7 (S): ----- 0.211 ----- ----- ----- 0.216 RESID 9 (G): ----- ----- ----- ----- ----- 0.636 RESID 10 (L): ----- -0.104 ----- ----- ----- -0.489 RESID 11 (S): ----- 0.054 ----- ----- ----- 0.198 RESID 12 (T): ----- -0.118 ----- ----- ----- 0.518 RESID 13 (A): ----- -0.376 ----- ----- ----- 0.575 RESID 14 (L): ----- -0.017 ----- ----- ----- 0.055 RESID 15 (T): ----- -0.424 ----- ----- ----- 0.341 RESID 16 (G): ----- ----- ----- ----- ----- 0.385 RESID 17 (F): ----- 0.278 ----- ----- ----- -0.119 RESID 18 (T): ----- -0.047 ----- ----- ----- 1.594 RESID 19 (L): ----- -0.051 ----- ----- ----- 0.755 RESID 20 (V): ----- 0.283 ----- ----- ----- -0.348 RESID 22 (V): ----- 0.106 ----- ----- ----- 0.758 RESID 23 (E): ----- 0.029 ----- ----- ----- 0.644 RESID 24 (D): ----- -0.118 ----- ----- ----- 0.479 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 25 Average Difference: 0.068 +/- 0.199 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: 0.579 ppm Count: 21 Average Difference: -0.362 +/- 0.463 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.484 0.194 RESID 3 (N): HA 4.525 4.525 4.501 0.024 RESID 3 (N): H 8.391 8.391 8.388 0.003 RESID 4 (V): HA 3.912 3.912 3.821 0.091 RESID 4 (V): H 8.074 8.074 7.568 0.506 RESID 5 (G): H 8.341 8.341 7.696 0.645 RESID 6 (L): HA 4.168 4.168 4.482 -0.314 RESID 6 (L): H 7.967 7.967 7.584 0.383 RESID 7 (S): HA 4.519 4.519 4.249 0.270 RESID 7 (S): H 8.236 8.236 8.085 0.151 RESID 9 (G): H 8.255 8.255 7.664 0.591 RESID 10 (L): HA 4.179 4.179 4.242 -0.063 RESID 10 (L): H 7.896 7.896 8.410 -0.514 RESID 11 (S): HA 4.279 4.279 4.254 0.025 RESID 11 (S): H 8.243 8.243 8.032 0.211 RESID 12 (T): HA 4.099 4.099 4.200 -0.101 RESID 12 (T): H 7.990 7.990 7.471 0.519 RESID 13 (A): HA 4.075 4.075 4.395 -0.320 RESID 13 (A): H 8.062 8.062 7.495 0.567 RESID 14 (L): HA 4.178 4.178 4.194 -0.016 RESID 14 (L): H 8.086 8.086 7.960 0.126 RESID 15 (T): HA 4.092 4.092 4.506 -0.414 RESID 15 (T): H 7.858 7.858 7.495 0.363 RESID 16 (G): H 8.178 8.178 7.852 0.326 RESID 17 (F): HA 4.465 4.465 4.194 0.271 RESID 17 (F): H 7.902 7.902 8.028 -0.126 RESID 18 (T): HA 4.046 4.046 4.114 -0.068 RESID 18 (T): H 7.944 7.944 6.359 1.585 RESID 19 (L): HA 4.117 4.117 4.194 -0.077 RESID 19 (L): H 8.149 8.149 7.410 0.739 RESID 20 (V): HA 4.172 4.172 3.962 0.210 RESID 20 (V): H 8.030 8.030 8.306 -0.276 RESID 22 (V): HA 3.808 3.808 3.988 -0.180 RESID 22 (V): H 8.129 8.129 7.393 0.736 RESID 23 (E): HA 4.145 4.145 4.140 0.005 RESID 23 (E): H 8.344 8.344 7.752 0.592 RESID 24 (D): HA 4.380 4.380 4.450 -0.070 RESID 24 (D): H 8.279 8.279 7.786 0.493 N HA C CA CB H RESID 3 (N): ----- 0.024 ----- ----- ----- 0.003 RESID 4 (V): ----- 0.091 ----- ----- ----- 0.506 RESID 5 (G): ----- ----- ----- ----- ----- 0.645 RESID 6 (L): ----- -0.314 ----- ----- ----- 0.383 RESID 7 (S): ----- 0.270 ----- ----- ----- 0.151 RESID 9 (G): ----- ----- ----- ----- ----- 0.591 RESID 10 (L): ----- -0.063 ----- ----- ----- -0.514 RESID 11 (S): ----- 0.025 ----- ----- ----- 0.211 RESID 12 (T): ----- -0.101 ----- ----- ----- 0.519 RESID 13 (A): ----- -0.320 ----- ----- ----- 0.567 RESID 14 (L): ----- -0.016 ----- ----- ----- 0.126 RESID 15 (T): ----- -0.414 ----- ----- ----- 0.363 RESID 16 (G): ----- ----- ----- ----- ----- 0.326 RESID 17 (F): ----- 0.271 ----- ----- ----- -0.126 RESID 18 (T): ----- -0.068 ----- ----- ----- 1.585 RESID 19 (L): ----- -0.077 ----- ----- ----- 0.739 RESID 20 (V): ----- 0.210 ----- ----- ----- -0.276 RESID 22 (V): ----- -0.180 ----- ----- ----- 0.736 RESID 23 (E): ----- 0.005 ----- ----- ----- 0.592 RESID 24 (D): ----- -0.070 ----- ----- ----- 0.493 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 25 Average Difference: 0.091 +/- 0.189 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: 0.563 ppm Count: 21 Average Difference: -0.372 +/- 0.434 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.618 0.060 RESID 3 (N): HA 4.525 4.525 4.521 0.004 RESID 3 (N): H 8.391 8.391 8.470 -0.079 RESID 4 (V): HA 3.912 3.912 3.807 0.105 RESID 4 (V): H 8.074 8.074 7.752 0.322 RESID 5 (G): H 8.341 8.341 7.611 0.730 RESID 6 (L): HA 4.168 4.168 4.391 -0.223 RESID 6 (L): H 7.967 7.967 7.557 0.410 RESID 7 (S): HA 4.519 4.519 4.284 0.235 RESID 7 (S): H 8.236 8.236 7.969 0.267 RESID 9 (G): H 8.255 8.255 7.648 0.607 RESID 10 (L): HA 4.179 4.179 4.210 -0.031 RESID 10 (L): H 7.896 7.896 8.417 -0.521 RESID 11 (S): HA 4.279 4.279 4.271 0.008 RESID 11 (S): H 8.243 8.243 7.883 0.360 RESID 12 (T): HA 4.099 4.099 4.342 -0.243 RESID 12 (T): H 7.990 7.990 7.419 0.571 RESID 13 (A): HA 4.075 4.075 4.386 -0.311 RESID 13 (A): H 8.062 8.062 7.504 0.558 RESID 14 (L): HA 4.178 4.178 4.199 -0.021 RESID 14 (L): H 8.086 8.086 8.026 0.060 RESID 15 (T): HA 4.092 4.092 4.522 -0.430 RESID 15 (T): H 7.858 7.858 7.520 0.338 RESID 16 (G): H 8.178 8.178 7.798 0.380 RESID 17 (F): HA 4.465 4.465 4.224 0.241 RESID 17 (F): H 7.902 7.902 8.093 -0.191 RESID 18 (T): HA 4.046 4.046 4.135 -0.089 RESID 18 (T): H 7.944 7.944 6.329 1.615 RESID 19 (L): HA 4.117 4.117 4.200 -0.083 RESID 19 (L): H 8.149 8.149 7.316 0.833 RESID 20 (V): HA 4.172 4.172 3.996 0.176 RESID 20 (V): H 8.030 8.030 8.381 -0.351 RESID 22 (V): HA 3.808 3.808 4.041 -0.233 RESID 22 (V): H 8.129 8.129 7.461 0.668 RESID 23 (E): HA 4.145 4.145 4.168 -0.023 RESID 23 (E): H 8.344 8.344 7.693 0.651 RESID 24 (D): HA 4.380 4.380 4.537 -0.157 RESID 24 (D): H 8.279 8.279 7.835 0.444 N HA C CA CB H RESID 3 (N): ----- 0.004 ----- ----- ----- -0.079 RESID 4 (V): ----- 0.105 ----- ----- ----- 0.322 RESID 5 (G): ----- ----- ----- ----- ----- 0.730 RESID 6 (L): ----- -0.223 ----- ----- ----- 0.410 RESID 7 (S): ----- 0.235 ----- ----- ----- 0.267 RESID 9 (G): ----- ----- ----- ----- ----- 0.607 RESID 10 (L): ----- -0.031 ----- ----- ----- -0.521 RESID 11 (S): ----- 0.008 ----- ----- ----- 0.360 RESID 12 (T): ----- -0.243 ----- ----- ----- 0.571 RESID 13 (A): ----- -0.311 ----- ----- ----- 0.558 RESID 14 (L): ----- -0.021 ----- ----- ----- 0.060 RESID 15 (T): ----- -0.430 ----- ----- ----- 0.338 RESID 16 (G): ----- ----- ----- ----- ----- 0.380 RESID 17 (F): ----- 0.241 ----- ----- ----- -0.191 RESID 18 (T): ----- -0.089 ----- ----- ----- 1.615 RESID 19 (L): ----- -0.083 ----- ----- ----- 0.833 RESID 20 (V): ----- 0.176 ----- ----- ----- -0.351 RESID 22 (V): ----- -0.233 ----- ----- ----- 0.668 RESID 23 (E): ----- -0.023 ----- ----- ----- 0.651 RESID 24 (D): ----- -0.157 ----- ----- ----- 0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 25 Average Difference: 0.089 +/- 0.192 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: 0.581 ppm Count: 21 Average Difference: -0.368 +/- 0.460 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.502 0.176 RESID 3 (N): HA 4.525 4.525 4.496 0.029 RESID 3 (N): H 8.391 8.391 8.535 -0.144 RESID 4 (V): HA 3.912 3.912 3.794 0.118 RESID 4 (V): H 8.074 8.074 7.606 0.468 RESID 5 (G): H 8.341 8.341 7.739 0.602 RESID 6 (L): HA 4.168 4.168 4.462 -0.294 RESID 6 (L): H 7.967 7.967 7.573 0.394 RESID 7 (S): HA 4.519 4.519 4.316 0.203 RESID 7 (S): H 8.236 8.236 8.020 0.216 RESID 9 (G): H 8.255 8.255 7.557 0.698 RESID 10 (L): HA 4.179 4.179 4.185 -0.006 RESID 10 (L): H 7.896 7.896 8.376 -0.480 RESID 11 (S): HA 4.279 4.279 4.201 0.078 RESID 11 (S): H 8.243 8.243 8.013 0.230 RESID 12 (T): HA 4.099 4.099 4.199 -0.100 RESID 12 (T): H 7.990 7.990 7.504 0.486 RESID 13 (A): HA 4.075 4.075 4.387 -0.312 RESID 13 (A): H 8.062 8.062 7.503 0.559 RESID 14 (L): HA 4.178 4.178 4.197 -0.019 RESID 14 (L): H 8.086 8.086 7.964 0.122 RESID 15 (T): HA 4.092 4.092 4.510 -0.418 RESID 15 (T): H 7.858 7.858 7.498 0.360 RESID 16 (G): H 8.178 8.178 7.846 0.332 RESID 17 (F): HA 4.465 4.465 4.191 0.274 RESID 17 (F): H 7.902 7.902 8.028 -0.126 RESID 18 (T): HA 4.046 4.046 4.106 -0.060 RESID 18 (T): H 7.944 7.944 6.357 1.587 RESID 19 (L): HA 4.117 4.117 4.192 -0.075 RESID 19 (L): H 8.149 8.149 7.410 0.739 RESID 20 (V): HA 4.172 4.172 3.933 0.239 RESID 20 (V): H 8.030 8.030 8.337 -0.307 RESID 22 (V): HA 3.808 3.808 3.973 -0.165 RESID 22 (V): H 8.129 8.129 7.486 0.643 RESID 23 (E): HA 4.145 4.145 4.158 -0.013 RESID 23 (E): H 8.344 8.344 7.631 0.713 RESID 24 (D): HA 4.380 4.380 4.471 -0.091 RESID 24 (D): H 8.279 8.279 7.743 0.536 N HA C CA CB H RESID 3 (N): ----- 0.029 ----- ----- ----- -0.144 RESID 4 (V): ----- 0.118 ----- ----- ----- 0.468 RESID 5 (G): ----- ----- ----- ----- ----- 0.602 RESID 6 (L): ----- -0.294 ----- ----- ----- 0.394 RESID 7 (S): ----- 0.203 ----- ----- ----- 0.216 RESID 9 (G): ----- ----- ----- ----- ----- 0.698 RESID 10 (L): ----- -0.006 ----- ----- ----- -0.480 RESID 11 (S): ----- 0.078 ----- ----- ----- 0.230 RESID 12 (T): ----- -0.100 ----- ----- ----- 0.486 RESID 13 (A): ----- -0.312 ----- ----- ----- 0.559 RESID 14 (L): ----- -0.019 ----- ----- ----- 0.122 RESID 15 (T): ----- -0.418 ----- ----- ----- 0.360 RESID 16 (G): ----- ----- ----- ----- ----- 0.332 RESID 17 (F): ----- 0.274 ----- ----- ----- -0.126 RESID 18 (T): ----- -0.060 ----- ----- ----- 1.587 RESID 19 (L): ----- -0.075 ----- ----- ----- 0.739 RESID 20 (V): ----- 0.239 ----- ----- ----- -0.307 RESID 22 (V): ----- -0.165 ----- ----- ----- 0.643 RESID 23 (E): ----- -0.013 ----- ----- ----- 0.713 RESID 24 (D): ----- -0.091 ----- ----- ----- 0.536 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 25 Average Difference: 0.081 +/- 0.187 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: 0.569 ppm Count: 21 Average Difference: -0.372 +/- 0.441 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.419 0.259 RESID 3 (N): HA 4.525 4.525 4.533 -0.008 RESID 3 (N): H 8.391 8.391 8.552 -0.161 RESID 4 (V): HA 3.912 3.912 3.875 0.037 RESID 4 (V): H 8.074 8.074 7.484 0.590 RESID 5 (G): H 8.341 8.341 7.681 0.660 RESID 6 (L): HA 4.168 4.168 4.346 -0.178 RESID 6 (L): H 7.967 7.967 7.547 0.420 RESID 7 (S): HA 4.519 4.519 4.315 0.204 RESID 7 (S): H 8.236 8.236 8.020 0.216 RESID 9 (G): H 8.255 8.255 7.689 0.566 RESID 10 (L): HA 4.179 4.179 4.233 -0.054 RESID 10 (L): H 7.896 7.896 8.363 -0.467 RESID 11 (S): HA 4.279 4.279 4.176 0.103 RESID 11 (S): H 8.243 8.243 7.968 0.275 RESID 12 (T): HA 4.099 4.099 4.218 -0.119 RESID 12 (T): H 7.990 7.990 7.484 0.506 RESID 13 (A): HA 4.075 4.075 4.386 -0.311 RESID 13 (A): H 8.062 8.062 7.502 0.560 RESID 14 (L): HA 4.178 4.178 4.177 0.001 RESID 14 (L): H 8.086 8.086 7.997 0.089 RESID 15 (T): HA 4.092 4.092 4.484 -0.392 RESID 15 (T): H 7.858 7.858 7.494 0.364 RESID 16 (G): H 8.178 8.178 7.826 0.352 RESID 17 (F): HA 4.465 4.465 4.217 0.248 RESID 17 (F): H 7.902 7.902 8.063 -0.161 RESID 18 (T): HA 4.046 4.046 4.064 -0.018 RESID 18 (T): H 7.944 7.944 6.250 1.694 RESID 19 (L): HA 4.117 4.117 4.167 -0.050 RESID 19 (L): H 8.149 8.149 7.372 0.777 RESID 20 (V): HA 4.172 4.172 4.005 0.167 RESID 20 (V): H 8.030 8.030 8.373 -0.343 RESID 22 (V): HA 3.808 3.808 3.983 -0.175 RESID 22 (V): H 8.129 8.129 7.447 0.682 RESID 23 (E): HA 4.145 4.145 4.143 0.002 RESID 23 (E): H 8.344 8.344 7.757 0.587 RESID 24 (D): HA 4.380 4.380 4.491 -0.111 RESID 24 (D): H 8.279 8.279 7.805 0.474 N HA C CA CB H RESID 3 (N): ----- -0.008 ----- ----- ----- -0.161 RESID 4 (V): ----- 0.037 ----- ----- ----- 0.590 RESID 5 (G): ----- ----- ----- ----- ----- 0.660 RESID 6 (L): ----- -0.178 ----- ----- ----- 0.420 RESID 7 (S): ----- 0.204 ----- ----- ----- 0.216 RESID 9 (G): ----- ----- ----- ----- ----- 0.566 RESID 10 (L): ----- -0.054 ----- ----- ----- -0.467 RESID 11 (S): ----- 0.103 ----- ----- ----- 0.275 RESID 12 (T): ----- -0.119 ----- ----- ----- 0.506 RESID 13 (A): ----- -0.311 ----- ----- ----- 0.560 RESID 14 (L): ----- 0.001 ----- ----- ----- 0.089 RESID 15 (T): ----- -0.392 ----- ----- ----- 0.364 RESID 16 (G): ----- ----- ----- ----- ----- 0.352 RESID 17 (F): ----- 0.248 ----- ----- ----- -0.161 RESID 18 (T): ----- -0.018 ----- ----- ----- 1.694 RESID 19 (L): ----- -0.050 ----- ----- ----- 0.777 RESID 20 (V): ----- 0.167 ----- ----- ----- -0.343 RESID 22 (V): ----- -0.175 ----- ----- ----- 0.682 RESID 23 (E): ----- 0.002 ----- ----- ----- 0.587 RESID 24 (D): ----- -0.111 ----- ----- ----- 0.474 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 25 Average Difference: 0.082 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 21 Average Difference: -0.378 +/- 0.458 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.495 0.183 RESID 3 (N): HA 4.525 4.525 4.540 -0.015 RESID 3 (N): H 8.391 8.391 8.517 -0.126 RESID 4 (V): HA 3.912 3.912 3.896 0.016 RESID 4 (V): H 8.074 8.074 7.623 0.451 RESID 5 (G): H 8.341 8.341 7.671 0.670 RESID 6 (L): HA 4.168 4.168 4.340 -0.172 RESID 6 (L): H 7.967 7.967 7.527 0.440 RESID 7 (S): HA 4.519 4.519 4.228 0.291 RESID 7 (S): H 8.236 8.236 8.068 0.168 RESID 9 (G): H 8.255 8.255 7.676 0.579 RESID 10 (L): HA 4.179 4.179 4.238 -0.059 RESID 10 (L): H 7.896 7.896 8.381 -0.485 RESID 11 (S): HA 4.279 4.279 4.185 0.094 RESID 11 (S): H 8.243 8.243 7.988 0.255 RESID 12 (T): HA 4.099 4.099 4.227 -0.128 RESID 12 (T): H 7.990 7.990 7.436 0.554 RESID 13 (A): HA 4.075 4.075 4.383 -0.308 RESID 13 (A): H 8.062 8.062 7.503 0.559 RESID 14 (L): HA 4.178 4.178 4.200 -0.022 RESID 14 (L): H 8.086 8.086 7.965 0.121 RESID 15 (T): HA 4.092 4.092 4.509 -0.417 RESID 15 (T): H 7.858 7.858 7.498 0.360 RESID 16 (G): H 8.178 8.178 7.851 0.327 RESID 17 (F): HA 4.465 4.465 4.223 0.242 RESID 17 (F): H 7.902 7.902 8.095 -0.193 RESID 18 (T): HA 4.046 4.046 4.134 -0.088 RESID 18 (T): H 7.944 7.944 6.327 1.617 RESID 19 (L): HA 4.117 4.117 4.191 -0.074 RESID 19 (L): H 8.149 8.149 7.360 0.789 RESID 20 (V): HA 4.172 4.172 3.969 0.203 RESID 20 (V): H 8.030 8.030 8.306 -0.276 RESID 22 (V): HA 3.808 3.808 4.057 -0.249 RESID 22 (V): H 8.129 8.129 7.507 0.622 RESID 23 (E): HA 4.145 4.145 4.143 0.002 RESID 23 (E): H 8.344 8.344 7.737 0.607 RESID 24 (D): HA 4.380 4.380 4.524 -0.144 RESID 24 (D): H 8.279 8.279 7.819 0.460 N HA C CA CB H RESID 3 (N): ----- -0.015 ----- ----- ----- -0.126 RESID 4 (V): ----- 0.016 ----- ----- ----- 0.451 RESID 5 (G): ----- ----- ----- ----- ----- 0.670 RESID 6 (L): ----- -0.172 ----- ----- ----- 0.440 RESID 7 (S): ----- 0.291 ----- ----- ----- 0.168 RESID 9 (G): ----- ----- ----- ----- ----- 0.579 RESID 10 (L): ----- -0.059 ----- ----- ----- -0.485 RESID 11 (S): ----- 0.094 ----- ----- ----- 0.255 RESID 12 (T): ----- -0.128 ----- ----- ----- 0.554 RESID 13 (A): ----- -0.308 ----- ----- ----- 0.559 RESID 14 (L): ----- -0.022 ----- ----- ----- 0.121 RESID 15 (T): ----- -0.417 ----- ----- ----- 0.360 RESID 16 (G): ----- ----- ----- ----- ----- 0.327 RESID 17 (F): ----- 0.242 ----- ----- ----- -0.193 RESID 18 (T): ----- -0.088 ----- ----- ----- 1.617 RESID 19 (L): ----- -0.074 ----- ----- ----- 0.789 RESID 20 (V): ----- 0.203 ----- ----- ----- -0.276 RESID 22 (V): ----- -0.249 ----- ----- ----- 0.622 RESID 23 (E): ----- 0.002 ----- ----- ----- 0.607 RESID 24 (D): ----- -0.144 ----- ----- ----- 0.460 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 25 Average Difference: 0.089 +/- 0.189 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: 0.567 ppm Count: 21 Average Difference: -0.366 +/- 0.444 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.434 0.244 RESID 3 (N): HA 4.525 4.525 4.505 0.020 RESID 3 (N): H 8.391 8.391 8.530 -0.139 RESID 4 (V): HA 3.912 3.912 3.842 0.070 RESID 4 (V): H 8.074 8.074 7.544 0.530 RESID 5 (G): H 8.341 8.341 7.718 0.623 RESID 6 (L): HA 4.168 4.168 4.456 -0.288 RESID 6 (L): H 7.967 7.967 7.621 0.346 RESID 7 (S): HA 4.519 4.519 4.211 0.308 RESID 7 (S): H 8.236 8.236 8.041 0.195 RESID 9 (G): H 8.255 8.255 7.640 0.615 RESID 10 (L): HA 4.179 4.179 4.227 -0.048 RESID 10 (L): H 7.896 7.896 8.383 -0.487 RESID 11 (S): HA 4.279 4.279 4.181 0.098 RESID 11 (S): H 8.243 8.243 7.971 0.272 RESID 12 (T): HA 4.099 4.099 4.210 -0.111 RESID 12 (T): H 7.990 7.990 7.451 0.539 RESID 13 (A): HA 4.075 4.075 4.390 -0.315 RESID 13 (A): H 8.062 8.062 7.498 0.564 RESID 14 (L): HA 4.178 4.178 4.182 -0.004 RESID 14 (L): H 8.086 8.086 7.981 0.105 RESID 15 (T): HA 4.092 4.092 4.492 -0.400 RESID 15 (T): H 7.858 7.858 7.493 0.365 RESID 16 (G): H 8.178 8.178 7.833 0.345 RESID 17 (F): HA 4.465 4.465 4.194 0.271 RESID 17 (F): H 7.902 7.902 8.026 -0.124 RESID 18 (T): HA 4.046 4.046 4.108 -0.062 RESID 18 (T): H 7.944 7.944 6.349 1.595 RESID 19 (L): HA 4.117 4.117 4.103 0.014 RESID 19 (L): H 8.149 8.149 7.371 0.778 RESID 20 (V): HA 4.172 4.172 3.911 0.261 RESID 20 (V): H 8.030 8.030 8.458 -0.428 RESID 22 (V): HA 3.808 3.808 4.013 -0.205 RESID 22 (V): H 8.129 8.129 7.520 0.609 RESID 23 (E): HA 4.145 4.145 4.157 -0.012 RESID 23 (E): H 8.344 8.344 7.666 0.678 RESID 24 (D): HA 4.380 4.380 4.471 -0.091 RESID 24 (D): H 8.279 8.279 7.817 0.462 N HA C CA CB H RESID 3 (N): ----- 0.020 ----- ----- ----- -0.139 RESID 4 (V): ----- 0.070 ----- ----- ----- 0.530 RESID 5 (G): ----- ----- ----- ----- ----- 0.623 RESID 6 (L): ----- -0.288 ----- ----- ----- 0.346 RESID 7 (S): ----- 0.308 ----- ----- ----- 0.195 RESID 9 (G): ----- ----- ----- ----- ----- 0.615 RESID 10 (L): ----- -0.048 ----- ----- ----- -0.487 RESID 11 (S): ----- 0.098 ----- ----- ----- 0.272 RESID 12 (T): ----- -0.111 ----- ----- ----- 0.539 RESID 13 (A): ----- -0.315 ----- ----- ----- 0.564 RESID 14 (L): ----- -0.004 ----- ----- ----- 0.105 RESID 15 (T): ----- -0.400 ----- ----- ----- 0.365 RESID 16 (G): ----- ----- ----- ----- ----- 0.345 RESID 17 (F): ----- 0.271 ----- ----- ----- -0.124 RESID 18 (T): ----- -0.062 ----- ----- ----- 1.595 RESID 19 (L): ----- 0.014 ----- ----- ----- 0.778 RESID 20 (V): ----- 0.261 ----- ----- ----- -0.428 RESID 22 (V): ----- -0.205 ----- ----- ----- 0.609 RESID 23 (E): ----- -0.012 ----- ----- ----- 0.678 RESID 24 (D): ----- -0.091 ----- ----- ----- 0.462 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 25 Average Difference: 0.076 +/- 0.196 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: 0.571 ppm Count: 21 Average Difference: -0.366 +/- 0.450 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.392 0.286 RESID 3 (N): HA 4.525 4.525 4.547 -0.022 RESID 3 (N): H 8.391 8.391 8.676 -0.285 RESID 4 (V): HA 3.912 3.912 3.845 0.067 RESID 4 (V): H 8.074 8.074 7.432 0.642 RESID 5 (G): H 8.341 8.341 7.601 0.740 RESID 6 (L): HA 4.168 4.168 4.371 -0.203 RESID 6 (L): H 7.967 7.967 7.577 0.390 RESID 7 (S): HA 4.519 4.519 4.288 0.231 RESID 7 (S): H 8.236 8.236 7.964 0.272 RESID 9 (G): H 8.255 8.255 7.652 0.603 RESID 10 (L): HA 4.179 4.179 4.210 -0.031 RESID 10 (L): H 7.896 7.896 8.394 -0.498 RESID 11 (S): HA 4.279 4.279 4.231 0.048 RESID 11 (S): H 8.243 8.243 7.988 0.255 RESID 12 (T): HA 4.099 4.099 4.215 -0.116 RESID 12 (T): H 7.990 7.990 7.487 0.503 RESID 13 (A): HA 4.075 4.075 4.452 -0.377 RESID 13 (A): H 8.062 8.062 7.483 0.579 RESID 14 (L): HA 4.178 4.178 4.209 -0.031 RESID 14 (L): H 8.086 8.086 8.026 0.060 RESID 15 (T): HA 4.092 4.092 4.530 -0.438 RESID 15 (T): H 7.858 7.858 7.521 0.337 RESID 16 (G): H 8.178 8.178 7.800 0.378 RESID 17 (F): HA 4.465 4.465 4.217 0.248 RESID 17 (F): H 7.902 7.902 8.062 -0.160 RESID 18 (T): HA 4.046 4.046 4.068 -0.022 RESID 18 (T): H 7.944 7.944 6.236 1.708 RESID 19 (L): HA 4.117 4.117 4.084 0.033 RESID 19 (L): H 8.149 8.149 7.390 0.759 RESID 20 (V): HA 4.172 4.172 3.994 0.178 RESID 20 (V): H 8.030 8.030 8.332 -0.302 RESID 22 (V): HA 3.808 3.808 4.016 -0.208 RESID 22 (V): H 8.129 8.129 7.504 0.625 RESID 23 (E): HA 4.145 4.145 4.143 0.002 RESID 23 (E): H 8.344 8.344 7.753 0.591 RESID 24 (D): HA 4.380 4.380 4.499 -0.119 RESID 24 (D): H 8.279 8.279 7.802 0.477 N HA C CA CB H RESID 3 (N): ----- -0.022 ----- ----- ----- -0.285 RESID 4 (V): ----- 0.067 ----- ----- ----- 0.642 RESID 5 (G): ----- ----- ----- ----- ----- 0.740 RESID 6 (L): ----- -0.203 ----- ----- ----- 0.390 RESID 7 (S): ----- 0.231 ----- ----- ----- 0.272 RESID 9 (G): ----- ----- ----- ----- ----- 0.603 RESID 10 (L): ----- -0.031 ----- ----- ----- -0.498 RESID 11 (S): ----- 0.048 ----- ----- ----- 0.255 RESID 12 (T): ----- -0.116 ----- ----- ----- 0.503 RESID 13 (A): ----- -0.377 ----- ----- ----- 0.579 RESID 14 (L): ----- -0.031 ----- ----- ----- 0.060 RESID 15 (T): ----- -0.438 ----- ----- ----- 0.337 RESID 16 (G): ----- ----- ----- ----- ----- 0.378 RESID 17 (F): ----- 0.248 ----- ----- ----- -0.160 RESID 18 (T): ----- -0.022 ----- ----- ----- 1.708 RESID 19 (L): ----- 0.033 ----- ----- ----- 0.759 RESID 20 (V): ----- 0.178 ----- ----- ----- -0.302 RESID 22 (V): ----- -0.208 ----- ----- ----- 0.625 RESID 23 (E): ----- 0.002 ----- ----- ----- 0.591 RESID 24 (D): ----- -0.119 ----- ----- ----- 0.477 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: 25 Average Difference: 0.088 +/- 0.183 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: 0.596 ppm Count: 21 Average Difference: -0.379 +/- 0.471 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.466 0.212 RESID 3 (N): HA 4.525 4.525 4.515 0.010 RESID 3 (N): H 8.391 8.391 8.670 -0.279 RESID 4 (V): HA 3.912 3.912 3.840 0.072 RESID 4 (V): H 8.074 8.074 7.569 0.505 RESID 5 (G): H 8.341 8.341 7.670 0.671 RESID 6 (L): HA 4.168 4.168 4.452 -0.284 RESID 6 (L): H 7.967 7.967 7.553 0.414 RESID 7 (S): HA 4.519 4.519 4.238 0.281 RESID 7 (S): H 8.236 8.236 8.070 0.166 RESID 9 (G): H 8.255 8.255 7.615 0.640 RESID 10 (L): HA 4.179 4.179 4.282 -0.103 RESID 10 (L): H 7.896 7.896 8.486 -0.590 RESID 11 (S): HA 4.279 4.279 4.292 -0.013 RESID 11 (S): H 8.243 8.243 8.095 0.148 RESID 12 (T): HA 4.099 4.099 4.220 -0.121 RESID 12 (T): H 7.990 7.990 7.481 0.509 RESID 13 (A): HA 4.075 4.075 4.453 -0.378 RESID 13 (A): H 8.062 8.062 7.483 0.579 RESID 14 (L): HA 4.178 4.178 4.209 -0.031 RESID 14 (L): H 8.086 8.086 8.027 0.059 RESID 15 (T): HA 4.092 4.092 4.527 -0.435 RESID 15 (T): H 7.858 7.858 7.520 0.338 RESID 16 (G): H 8.178 8.178 7.800 0.378 RESID 17 (F): HA 4.465 4.465 4.194 0.271 RESID 17 (F): H 7.902 7.902 8.025 -0.123 RESID 18 (T): HA 4.046 4.046 4.110 -0.064 RESID 18 (T): H 7.944 7.944 6.349 1.595 RESID 19 (L): HA 4.117 4.117 4.097 0.020 RESID 19 (L): H 8.149 8.149 7.366 0.783 RESID 20 (V): HA 4.172 4.172 3.949 0.223 RESID 20 (V): H 8.030 8.030 8.382 -0.352 RESID 22 (V): HA 3.808 3.808 4.004 -0.196 RESID 22 (V): H 8.129 8.129 7.503 0.626 RESID 23 (E): HA 4.145 4.145 4.155 -0.010 RESID 23 (E): H 8.344 8.344 7.643 0.701 RESID 24 (D): HA 4.380 4.380 4.527 -0.147 RESID 24 (D): H 8.279 8.279 7.815 0.464 N HA C CA CB H RESID 3 (N): ----- 0.010 ----- ----- ----- -0.279 RESID 4 (V): ----- 0.072 ----- ----- ----- 0.505 RESID 5 (G): ----- ----- ----- ----- ----- 0.671 RESID 6 (L): ----- -0.284 ----- ----- ----- 0.414 RESID 7 (S): ----- 0.281 ----- ----- ----- 0.166 RESID 9 (G): ----- ----- ----- ----- ----- 0.640 RESID 10 (L): ----- -0.103 ----- ----- ----- -0.590 RESID 11 (S): ----- -0.013 ----- ----- ----- 0.148 RESID 12 (T): ----- -0.121 ----- ----- ----- 0.509 RESID 13 (A): ----- -0.378 ----- ----- ----- 0.579 RESID 14 (L): ----- -0.031 ----- ----- ----- 0.059 RESID 15 (T): ----- -0.435 ----- ----- ----- 0.338 RESID 16 (G): ----- ----- ----- ----- ----- 0.378 RESID 17 (F): ----- 0.271 ----- ----- ----- -0.123 RESID 18 (T): ----- -0.064 ----- ----- ----- 1.595 RESID 19 (L): ----- 0.020 ----- ----- ----- 0.783 RESID 20 (V): ----- 0.223 ----- ----- ----- -0.352 RESID 22 (V): ----- -0.196 ----- ----- ----- 0.626 RESID 23 (E): ----- -0.010 ----- ----- ----- 0.701 RESID 24 (D): ----- -0.147 ----- ----- ----- 0.464 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 25 Average Difference: 0.095 +/- 0.195 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: 0.580 ppm Count: 21 Average Difference: -0.354 +/- 0.470 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.678 8.678 8.487 0.191 RESID 3 (N): HA 4.525 4.525 4.546 -0.021 RESID 3 (N): H 8.391 8.391 8.558 -0.167 RESID 4 (V): HA 3.912 3.912 3.854 0.058 RESID 4 (V): H 8.074 8.074 7.507 0.567 RESID 5 (G): H 8.341 8.341 7.724 0.617 RESID 6 (L): HA 4.168 4.168 4.517 -0.349 RESID 6 (L): H 7.967 7.967 7.651 0.316 RESID 7 (S): HA 4.519 4.519 4.277 0.242 RESID 7 (S): H 8.236 8.236 8.049 0.187 RESID 9 (G): H 8.255 8.255 7.584 0.671 RESID 10 (L): HA 4.179 4.179 4.161 0.018 RESID 10 (L): H 7.896 7.896 8.460 -0.564 RESID 11 (S): HA 4.279 4.279 4.222 0.057 RESID 11 (S): H 8.243 8.243 8.002 0.241 RESID 12 (T): HA 4.099 4.099 4.240 -0.141 RESID 12 (T): H 7.990 7.990 7.447 0.543 RESID 13 (A): HA 4.075 4.075 4.385 -0.310 RESID 13 (A): H 8.062 8.062 7.502 0.560 RESID 14 (L): HA 4.178 4.178 4.200 -0.022 RESID 14 (L): H 8.086 8.086 7.959 0.127 RESID 15 (T): HA 4.092 4.092 4.516 -0.424 RESID 15 (T): H 7.858 7.858 7.497 0.361 RESID 16 (G): H 8.178 8.178 7.851 0.327 RESID 17 (F): HA 4.465 4.465 4.219 0.246 RESID 17 (F): H 7.902 7.902 8.065 -0.163 RESID 18 (T): HA 4.046 4.046 4.066 -0.020 RESID 18 (T): H 7.944 7.944 6.236 1.708 RESID 19 (L): HA 4.117 4.117 4.081 0.036 RESID 19 (L): H 8.149 8.149 7.390 0.759 RESID 20 (V): HA 4.172 4.172 3.947 0.225 RESID 20 (V): H 8.030 8.030 8.376 -0.346 RESID 22 (V): HA 3.808 3.808 4.019 -0.211 RESID 22 (V): H 8.129 8.129 7.531 0.598 RESID 23 (E): HA 4.145 4.145 4.155 -0.010 RESID 23 (E): H 8.344 8.344 7.776 0.568 RESID 24 (D): HA 4.380 4.380 4.475 -0.095 RESID 24 (D): H 8.279 8.279 7.824 0.455 N HA C CA CB H RESID 3 (N): ----- -0.021 ----- ----- ----- -0.167 RESID 4 (V): ----- 0.058 ----- ----- ----- 0.567 RESID 5 (G): ----- ----- ----- ----- ----- 0.617 RESID 6 (L): ----- -0.349 ----- ----- ----- 0.316 RESID 7 (S): ----- 0.242 ----- ----- ----- 0.187 RESID 9 (G): ----- ----- ----- ----- ----- 0.671 RESID 10 (L): ----- 0.018 ----- ----- ----- -0.564 RESID 11 (S): ----- 0.057 ----- ----- ----- 0.241 RESID 12 (T): ----- -0.141 ----- ----- ----- 0.543 RESID 13 (A): ----- -0.310 ----- ----- ----- 0.560 RESID 14 (L): ----- -0.022 ----- ----- ----- 0.127 RESID 15 (T): ----- -0.424 ----- ----- ----- 0.361 RESID 16 (G): ----- ----- ----- ----- ----- 0.327 RESID 17 (F): ----- 0.246 ----- ----- ----- -0.163 RESID 18 (T): ----- -0.020 ----- ----- ----- 1.708 RESID 19 (L): ----- 0.036 ----- ----- ----- 0.759 RESID 20 (V): ----- 0.225 ----- ----- ----- -0.346 RESID 22 (V): ----- -0.211 ----- ----- ----- 0.598 RESID 23 (E): ----- -0.010 ----- ----- ----- 0.568 RESID 24 (D): ----- -0.095 ----- ----- ----- 0.455 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 25 Average Difference: 0.086 +/- 0.189 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: 0.582 ppm Count: 21 Average Difference: -0.360 +/- 0.469 ppm