For BMRB entry 18409: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.388 0.685 RESID 3 (L): HA 4.348 4.348 4.250 0.098 RESID 4 (L): HA 4.178 4.178 4.087 0.091 RESID 5 (Q): HA 4.007 4.007 3.960 0.047 RESID 6 (T): HA 4.087 4.087 4.325 -0.238 RESID 7 (V): HA 3.737 3.737 3.501 0.236 RESID 8 (L): HA 4.203 4.203 3.845 0.358 RESID 9 (H): HA 4.503 4.503 4.561 -0.058 RESID 10 (I): HA 3.682 3.682 3.605 0.077 RESID 11 (I): HA 3.724 3.724 3.689 0.035 RESID 12 (Q): HA 4.021 4.021 3.951 0.070 RESID 13 (V): HA 3.625 3.625 3.533 0.092 RESID 14 (V): HA 3.679 3.679 3.096 0.583 RESID 15 (I): HA 3.963 3.963 3.902 0.061 RESID 16 (S): HA 4.217 4.217 4.253 -0.036 RESID 17 (Y): HA 4.360 4.360 4.453 -0.093 RESID 18 (F): HA 4.344 4.344 4.503 -0.159 RESID 19 (L): HA 4.080 4.080 3.831 0.249 RESID 20 (M): HA 4.305 4.305 4.199 0.106 RESID 21 (L): HA 4.096 4.096 4.474 -0.378 RESID 22 (I): HA 3.665 3.665 3.567 0.098 RESID 23 (F): HA 4.294 4.294 4.062 0.232 RESID 24 (M): HA 4.237 4.237 4.153 0.084 RESID 25 (T): HA 4.030 4.030 4.255 -0.225 RESID 26 (Y): HA 4.280 4.280 4.523 -0.243 RESID 27 (N): HA 4.543 4.543 4.703 -0.160 RESID 28 (K): HA 4.409 4.409 3.972 0.437 N HA C CA CB H RESID 3 (L): ----- 0.098 ----- ----- ----- ----- RESID 4 (L): ----- 0.091 ----- ----- ----- ----- RESID 5 (Q): ----- 0.047 ----- ----- ----- ----- RESID 6 (T): ----- -0.238 ----- ----- ----- ----- RESID 7 (V): ----- 0.236 ----- ----- ----- ----- RESID 8 (L): ----- 0.358 ----- ----- ----- ----- RESID 9 (H): ----- -0.058 ----- ----- ----- ----- RESID 10 (I): ----- 0.077 ----- ----- ----- ----- RESID 11 (I): ----- 0.035 ----- ----- ----- ----- RESID 12 (Q): ----- 0.070 ----- ----- ----- ----- RESID 13 (V): ----- 0.092 ----- ----- ----- ----- RESID 14 (V): ----- 0.583 ----- ----- ----- ----- RESID 15 (I): ----- 0.061 ----- ----- ----- ----- RESID 16 (S): ----- -0.036 ----- ----- ----- ----- RESID 17 (Y): ----- -0.093 ----- ----- ----- ----- RESID 18 (F): ----- -0.159 ----- ----- ----- ----- RESID 19 (L): ----- 0.249 ----- ----- ----- ----- RESID 20 (M): ----- 0.106 ----- ----- ----- ----- RESID 21 (L): ----- -0.378 ----- ----- ----- ----- RESID 22 (I): ----- 0.098 ----- ----- ----- ----- RESID 23 (F): ----- 0.232 ----- ----- ----- ----- RESID 24 (M): ----- 0.084 ----- ----- ----- ----- RESID 25 (T): ----- -0.225 ----- ----- ----- ----- RESID 26 (Y): ----- -0.243 ----- ----- ----- ----- RESID 27 (N): ----- -0.160 ----- ----- ----- ----- RESID 28 (K): ----- 0.437 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 27 Average Difference: -0.076 +/- 0.247 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.744 0.329 RESID 3 (L): HA 4.348 4.348 4.391 -0.043 RESID 4 (L): HA 4.178 4.178 4.550 -0.372 RESID 5 (Q): HA 4.007 4.007 3.970 0.037 RESID 6 (T): HA 4.087 4.087 4.133 -0.046 RESID 7 (V): HA 3.737 3.737 3.740 -0.003 RESID 8 (L): HA 4.203 4.203 4.074 0.129 RESID 9 (H): HA 4.503 4.503 4.428 0.075 RESID 10 (I): HA 3.682 3.682 3.789 -0.107 RESID 11 (I): HA 3.724 3.724 3.718 0.006 RESID 12 (Q): HA 4.021 4.021 4.027 -0.006 RESID 13 (V): HA 3.625 3.625 3.620 0.005 RESID 14 (V): HA 3.679 3.679 3.520 0.159 RESID 15 (I): HA 3.963 3.963 3.753 0.210 RESID 16 (S): HA 4.217 4.217 4.166 0.051 RESID 17 (Y): HA 4.360 4.360 4.476 -0.116 RESID 18 (F): HA 4.344 4.344 4.476 -0.132 RESID 19 (L): HA 4.080 4.080 3.729 0.351 RESID 20 (M): HA 4.305 4.305 4.141 0.164 RESID 21 (L): HA 4.096 4.096 4.597 -0.501 RESID 22 (I): HA 3.665 3.665 3.575 0.090 RESID 23 (F): HA 4.294 4.294 4.501 -0.207 RESID 24 (M): HA 4.237 4.237 4.648 -0.411 RESID 25 (T): HA 4.030 4.030 4.086 -0.056 RESID 26 (Y): HA 4.280 4.280 4.650 -0.370 RESID 27 (N): HA 4.543 4.543 4.720 -0.177 RESID 28 (K): HA 4.409 4.409 4.247 0.162 N HA C CA CB H RESID 3 (L): ----- -0.043 ----- ----- ----- ----- RESID 4 (L): ----- -0.372 ----- ----- ----- ----- RESID 5 (Q): ----- 0.037 ----- ----- ----- ----- RESID 6 (T): ----- -0.046 ----- ----- ----- ----- RESID 7 (V): ----- -0.003 ----- ----- ----- ----- RESID 8 (L): ----- 0.129 ----- ----- ----- ----- RESID 9 (H): ----- 0.075 ----- ----- ----- ----- RESID 10 (I): ----- -0.107 ----- ----- ----- ----- RESID 11 (I): ----- 0.006 ----- ----- ----- ----- RESID 12 (Q): ----- -0.006 ----- ----- ----- ----- RESID 13 (V): ----- 0.005 ----- ----- ----- ----- RESID 14 (V): ----- 0.159 ----- ----- ----- ----- RESID 15 (I): ----- 0.210 ----- ----- ----- ----- RESID 16 (S): ----- 0.051 ----- ----- ----- ----- RESID 17 (Y): ----- -0.116 ----- ----- ----- ----- RESID 18 (F): ----- -0.132 ----- ----- ----- ----- RESID 19 (L): ----- 0.351 ----- ----- ----- ----- RESID 20 (M): ----- 0.164 ----- ----- ----- ----- RESID 21 (L): ----- -0.501 ----- ----- ----- ----- RESID 22 (I): ----- 0.090 ----- ----- ----- ----- RESID 23 (F): ----- -0.207 ----- ----- ----- ----- RESID 24 (M): ----- -0.411 ----- ----- ----- ----- RESID 25 (T): ----- -0.056 ----- ----- ----- ----- RESID 26 (Y): ----- -0.370 ----- ----- ----- ----- RESID 27 (N): ----- -0.177 ----- ----- ----- ----- RESID 28 (K): ----- 0.162 ----- ----- ----- ----- 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: 27 Average Difference: 0.029 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.791 0.282 RESID 3 (L): HA 4.348 4.348 4.184 0.164 RESID 4 (L): HA 4.178 4.178 4.046 0.132 RESID 5 (Q): HA 4.007 4.007 4.094 -0.087 RESID 6 (T): HA 4.087 4.087 4.344 -0.257 RESID 7 (V): HA 3.737 3.737 3.557 0.180 RESID 8 (L): HA 4.203 4.203 3.825 0.378 RESID 9 (H): HA 4.503 4.503 4.399 0.104 RESID 10 (I): HA 3.682 3.682 3.636 0.046 RESID 11 (I): HA 3.724 3.724 3.700 0.024 RESID 12 (Q): HA 4.021 4.021 4.025 -0.004 RESID 13 (V): HA 3.625 3.625 3.577 0.048 RESID 14 (V): HA 3.679 3.679 2.971 0.708 RESID 15 (I): HA 3.963 3.963 3.847 0.116 RESID 16 (S): HA 4.217 4.217 4.224 -0.007 RESID 17 (Y): HA 4.360 4.360 4.504 -0.144 RESID 18 (F): HA 4.344 4.344 4.626 -0.282 RESID 19 (L): HA 4.080 4.080 4.051 0.029 RESID 20 (M): HA 4.305 4.305 4.356 -0.051 RESID 21 (L): HA 4.096 4.096 4.595 -0.499 RESID 22 (I): HA 3.665 3.665 3.574 0.091 RESID 23 (F): HA 4.294 4.294 4.512 -0.218 RESID 24 (M): HA 4.237 4.237 4.606 -0.369 RESID 25 (T): HA 4.030 4.030 4.081 -0.051 RESID 26 (Y): HA 4.280 4.280 4.554 -0.274 RESID 27 (N): HA 4.543 4.543 4.986 -0.443 RESID 28 (K): HA 4.409 4.409 4.403 0.006 N HA C CA CB H RESID 3 (L): ----- 0.164 ----- ----- ----- ----- RESID 4 (L): ----- 0.132 ----- ----- ----- ----- RESID 5 (Q): ----- -0.087 ----- ----- ----- ----- RESID 6 (T): ----- -0.257 ----- ----- ----- ----- RESID 7 (V): ----- 0.180 ----- ----- ----- ----- RESID 8 (L): ----- 0.378 ----- ----- ----- ----- RESID 9 (H): ----- 0.104 ----- ----- ----- ----- RESID 10 (I): ----- 0.046 ----- ----- ----- ----- RESID 11 (I): ----- 0.024 ----- ----- ----- ----- RESID 12 (Q): ----- -0.004 ----- ----- ----- ----- RESID 13 (V): ----- 0.048 ----- ----- ----- ----- RESID 14 (V): ----- 0.708 ----- ----- ----- ----- RESID 15 (I): ----- 0.116 ----- ----- ----- ----- RESID 16 (S): ----- -0.007 ----- ----- ----- ----- RESID 17 (Y): ----- -0.144 ----- ----- ----- ----- RESID 18 (F): ----- -0.282 ----- ----- ----- ----- RESID 19 (L): ----- 0.029 ----- ----- ----- ----- RESID 20 (M): ----- -0.051 ----- ----- ----- ----- RESID 21 (L): ----- -0.499 ----- ----- ----- ----- RESID 22 (I): ----- 0.091 ----- ----- ----- ----- RESID 23 (F): ----- -0.218 ----- ----- ----- ----- RESID 24 (M): ----- -0.369 ----- ----- ----- ----- RESID 25 (T): ----- -0.051 ----- ----- ----- ----- RESID 26 (Y): ----- -0.274 ----- ----- ----- ----- RESID 27 (N): ----- -0.443 ----- ----- ----- ----- RESID 28 (K): ----- 0.006 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 27 Average Difference: 0.014 +/- 0.257 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.847 0.226 RESID 3 (L): HA 4.348 4.348 4.188 0.160 RESID 4 (L): HA 4.178 4.178 3.940 0.238 RESID 5 (Q): HA 4.007 4.007 3.944 0.063 RESID 6 (T): HA 4.087 4.087 4.403 -0.316 RESID 7 (V): HA 3.737 3.737 3.495 0.242 RESID 8 (L): HA 4.203 4.203 3.822 0.381 RESID 9 (H): HA 4.503 4.503 4.326 0.177 RESID 10 (I): HA 3.682 3.682 3.801 -0.119 RESID 11 (I): HA 3.724 3.724 3.705 0.019 RESID 12 (Q): HA 4.021 4.021 3.925 0.096 RESID 13 (V): HA 3.625 3.625 3.553 0.072 RESID 14 (V): HA 3.679 3.679 3.046 0.633 RESID 15 (I): HA 3.963 3.963 3.808 0.155 RESID 16 (S): HA 4.217 4.217 4.179 0.038 RESID 17 (Y): HA 4.360 4.360 4.410 -0.050 RESID 18 (F): HA 4.344 4.344 4.505 -0.161 RESID 19 (L): HA 4.080 4.080 3.553 0.527 RESID 20 (M): HA 4.305 4.305 4.087 0.218 RESID 21 (L): HA 4.096 4.096 4.334 -0.238 RESID 22 (I): HA 3.665 3.665 3.565 0.100 RESID 23 (F): HA 4.294 4.294 4.327 -0.033 RESID 24 (M): HA 4.237 4.237 4.584 -0.347 RESID 25 (T): HA 4.030 4.030 4.364 -0.334 RESID 26 (Y): HA 4.280 4.280 4.456 -0.176 RESID 27 (N): HA 4.543 4.543 4.471 0.072 RESID 28 (K): HA 4.409 4.409 4.329 0.080 N HA C CA CB H RESID 3 (L): ----- 0.160 ----- ----- ----- ----- RESID 4 (L): ----- 0.238 ----- ----- ----- ----- RESID 5 (Q): ----- 0.063 ----- ----- ----- ----- RESID 6 (T): ----- -0.316 ----- ----- ----- ----- RESID 7 (V): ----- 0.242 ----- ----- ----- ----- RESID 8 (L): ----- 0.381 ----- ----- ----- ----- RESID 9 (H): ----- 0.177 ----- ----- ----- ----- RESID 10 (I): ----- -0.119 ----- ----- ----- ----- RESID 11 (I): ----- 0.019 ----- ----- ----- ----- RESID 12 (Q): ----- 0.096 ----- ----- ----- ----- RESID 13 (V): ----- 0.072 ----- ----- ----- ----- RESID 14 (V): ----- 0.633 ----- ----- ----- ----- RESID 15 (I): ----- 0.155 ----- ----- ----- ----- RESID 16 (S): ----- 0.038 ----- ----- ----- ----- RESID 17 (Y): ----- -0.050 ----- ----- ----- ----- RESID 18 (F): ----- -0.161 ----- ----- ----- ----- RESID 19 (L): ----- 0.527 ----- ----- ----- ----- RESID 20 (M): ----- 0.218 ----- ----- ----- ----- RESID 21 (L): ----- -0.238 ----- ----- ----- ----- RESID 22 (I): ----- 0.100 ----- ----- ----- ----- RESID 23 (F): ----- -0.033 ----- ----- ----- ----- RESID 24 (M): ----- -0.347 ----- ----- ----- ----- RESID 25 (T): ----- -0.334 ----- ----- ----- ----- RESID 26 (Y): ----- -0.176 ----- ----- ----- ----- RESID 27 (N): ----- 0.072 ----- ----- ----- ----- RESID 28 (K): ----- 0.080 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 27 Average Difference: -0.064 +/- 0.241 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.723 0.350 RESID 3 (L): HA 4.348 4.348 3.931 0.417 RESID 4 (L): HA 4.178 4.178 3.869 0.309 RESID 5 (Q): HA 4.007 4.007 3.827 0.180 RESID 6 (T): HA 4.087 4.087 4.159 -0.072 RESID 7 (V): HA 3.737 3.737 3.706 0.031 RESID 8 (L): HA 4.203 4.203 4.135 0.068 RESID 9 (H): HA 4.503 4.503 4.561 -0.058 RESID 10 (I): HA 3.682 3.682 3.758 -0.076 RESID 11 (I): HA 3.724 3.724 3.689 0.035 RESID 12 (Q): HA 4.021 4.021 3.962 0.059 RESID 13 (V): HA 3.625 3.625 3.581 0.044 RESID 14 (V): HA 3.679 3.679 3.018 0.661 RESID 15 (I): HA 3.963 3.963 3.856 0.107 RESID 16 (S): HA 4.217 4.217 4.211 0.006 RESID 17 (Y): HA 4.360 4.360 4.442 -0.082 RESID 18 (F): HA 4.344 4.344 4.526 -0.182 RESID 19 (L): HA 4.080 4.080 3.893 0.187 RESID 20 (M): HA 4.305 4.305 4.290 0.015 RESID 21 (L): HA 4.096 4.096 4.251 -0.155 RESID 22 (I): HA 3.665 3.665 3.361 0.304 RESID 23 (F): HA 4.294 4.294 4.086 0.208 RESID 24 (M): HA 4.237 4.237 4.095 0.142 RESID 25 (T): HA 4.030 4.030 3.960 0.070 RESID 26 (Y): HA 4.280 4.280 4.554 -0.274 RESID 27 (N): HA 4.543 4.543 4.921 -0.378 RESID 28 (K): HA 4.409 4.409 3.980 0.429 N HA C CA CB H RESID 3 (L): ----- 0.417 ----- ----- ----- ----- RESID 4 (L): ----- 0.309 ----- ----- ----- ----- RESID 5 (Q): ----- 0.180 ----- ----- ----- ----- RESID 6 (T): ----- -0.072 ----- ----- ----- ----- RESID 7 (V): ----- 0.031 ----- ----- ----- ----- RESID 8 (L): ----- 0.068 ----- ----- ----- ----- RESID 9 (H): ----- -0.058 ----- ----- ----- ----- RESID 10 (I): ----- -0.076 ----- ----- ----- ----- RESID 11 (I): ----- 0.035 ----- ----- ----- ----- RESID 12 (Q): ----- 0.059 ----- ----- ----- ----- RESID 13 (V): ----- 0.044 ----- ----- ----- ----- RESID 14 (V): ----- 0.661 ----- ----- ----- ----- RESID 15 (I): ----- 0.107 ----- ----- ----- ----- RESID 16 (S): ----- 0.006 ----- ----- ----- ----- RESID 17 (Y): ----- -0.082 ----- ----- ----- ----- RESID 18 (F): ----- -0.182 ----- ----- ----- ----- RESID 19 (L): ----- 0.187 ----- ----- ----- ----- RESID 20 (M): ----- 0.015 ----- ----- ----- ----- RESID 21 (L): ----- -0.155 ----- ----- ----- ----- RESID 22 (I): ----- 0.304 ----- ----- ----- ----- RESID 23 (F): ----- 0.208 ----- ----- ----- ----- RESID 24 (M): ----- 0.142 ----- ----- ----- ----- RESID 25 (T): ----- 0.070 ----- ----- ----- ----- RESID 26 (Y): ----- -0.274 ----- ----- ----- ----- RESID 27 (N): ----- -0.378 ----- ----- ----- ----- RESID 28 (K): ----- 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: 0.240 ppm Count: 27 Average Difference: -0.087 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.192 0.881 RESID 3 (L): HA 4.348 4.348 3.980 0.368 RESID 4 (L): HA 4.178 4.178 3.869 0.309 RESID 5 (Q): HA 4.007 4.007 3.861 0.146 RESID 6 (T): HA 4.087 4.087 4.044 0.043 RESID 7 (V): HA 3.737 3.737 3.606 0.131 RESID 8 (L): HA 4.203 4.203 3.991 0.212 RESID 9 (H): HA 4.503 4.503 4.357 0.146 RESID 10 (I): HA 3.682 3.682 3.698 -0.016 RESID 11 (I): HA 3.724 3.724 3.601 0.123 RESID 12 (Q): HA 4.021 4.021 4.001 0.020 RESID 13 (V): HA 3.625 3.625 3.668 -0.043 RESID 14 (V): HA 3.679 3.679 3.493 0.186 RESID 15 (I): HA 3.963 3.963 3.516 0.447 RESID 16 (S): HA 4.217 4.217 4.227 -0.010 RESID 17 (Y): HA 4.360 4.360 4.618 -0.258 RESID 18 (F): HA 4.344 4.344 4.522 -0.178 RESID 19 (L): HA 4.080 4.080 3.880 0.200 RESID 20 (M): HA 4.305 4.305 4.146 0.159 RESID 21 (L): HA 4.096 4.096 4.562 -0.466 RESID 22 (I): HA 3.665 3.665 3.375 0.290 RESID 23 (F): HA 4.294 4.294 4.437 -0.143 RESID 24 (M): HA 4.237 4.237 4.607 -0.370 RESID 25 (T): HA 4.030 4.030 4.134 -0.104 RESID 26 (Y): HA 4.280 4.280 4.521 -0.241 RESID 27 (N): HA 4.543 4.543 4.574 -0.031 RESID 28 (K): HA 4.409 4.409 4.017 0.392 N HA C CA CB H RESID 3 (L): ----- 0.368 ----- ----- ----- ----- RESID 4 (L): ----- 0.309 ----- ----- ----- ----- RESID 5 (Q): ----- 0.146 ----- ----- ----- ----- RESID 6 (T): ----- 0.043 ----- ----- ----- ----- RESID 7 (V): ----- 0.131 ----- ----- ----- ----- RESID 8 (L): ----- 0.212 ----- ----- ----- ----- RESID 9 (H): ----- 0.146 ----- ----- ----- ----- RESID 10 (I): ----- -0.016 ----- ----- ----- ----- RESID 11 (I): ----- 0.123 ----- ----- ----- ----- RESID 12 (Q): ----- 0.020 ----- ----- ----- ----- RESID 13 (V): ----- -0.043 ----- ----- ----- ----- RESID 14 (V): ----- 0.186 ----- ----- ----- ----- RESID 15 (I): ----- 0.447 ----- ----- ----- ----- RESID 16 (S): ----- -0.010 ----- ----- ----- ----- RESID 17 (Y): ----- -0.258 ----- ----- ----- ----- RESID 18 (F): ----- -0.178 ----- ----- ----- ----- RESID 19 (L): ----- 0.200 ----- ----- ----- ----- RESID 20 (M): ----- 0.159 ----- ----- ----- ----- RESID 21 (L): ----- -0.466 ----- ----- ----- ----- RESID 22 (I): ----- 0.290 ----- ----- ----- ----- RESID 23 (F): ----- -0.143 ----- ----- ----- ----- RESID 24 (M): ----- -0.370 ----- ----- ----- ----- RESID 25 (T): ----- -0.104 ----- ----- ----- ----- RESID 26 (Y): ----- -0.241 ----- ----- ----- ----- RESID 27 (N): ----- -0.031 ----- ----- ----- ----- RESID 28 (K): ----- 0.392 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 27 Average Difference: -0.081 +/- 0.280 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.806 0.267 RESID 3 (L): HA 4.348 4.348 3.922 0.426 RESID 4 (L): HA 4.178 4.178 3.888 0.290 RESID 5 (Q): HA 4.007 4.007 3.940 0.067 RESID 6 (T): HA 4.087 4.087 4.199 -0.112 RESID 7 (V): HA 3.737 3.737 3.647 0.090 RESID 8 (L): HA 4.203 4.203 4.120 0.083 RESID 9 (H): HA 4.503 4.503 4.860 -0.357 RESID 10 (I): HA 3.682 3.682 3.683 -0.001 RESID 11 (I): HA 3.724 3.724 3.711 0.013 RESID 12 (Q): HA 4.021 4.021 3.958 0.063 RESID 13 (V): HA 3.625 3.625 3.637 -0.012 RESID 14 (V): HA 3.679 3.679 3.172 0.507 RESID 15 (I): HA 3.963 3.963 3.892 0.071 RESID 16 (S): HA 4.217 4.217 4.251 -0.034 RESID 17 (Y): HA 4.360 4.360 4.448 -0.088 RESID 18 (F): HA 4.344 4.344 4.522 -0.178 RESID 19 (L): HA 4.080 4.080 3.947 0.133 RESID 20 (M): HA 4.305 4.305 4.164 0.141 RESID 21 (L): HA 4.096 4.096 4.524 -0.428 RESID 22 (I): HA 3.665 3.665 3.014 0.651 RESID 23 (F): HA 4.294 4.294 4.149 0.145 RESID 24 (M): HA 4.237 4.237 3.903 0.334 RESID 25 (T): HA 4.030 4.030 4.044 -0.014 RESID 26 (Y): HA 4.280 4.280 4.601 -0.321 RESID 27 (N): HA 4.543 4.543 4.715 -0.172 RESID 28 (K): HA 4.409 4.409 4.025 0.384 N HA C CA CB H RESID 3 (L): ----- 0.426 ----- ----- ----- ----- RESID 4 (L): ----- 0.290 ----- ----- ----- ----- RESID 5 (Q): ----- 0.067 ----- ----- ----- ----- RESID 6 (T): ----- -0.112 ----- ----- ----- ----- RESID 7 (V): ----- 0.090 ----- ----- ----- ----- RESID 8 (L): ----- 0.083 ----- ----- ----- ----- RESID 9 (H): ----- -0.357 ----- ----- ----- ----- RESID 10 (I): ----- -0.001 ----- ----- ----- ----- RESID 11 (I): ----- 0.013 ----- ----- ----- ----- RESID 12 (Q): ----- 0.063 ----- ----- ----- ----- RESID 13 (V): ----- -0.012 ----- ----- ----- ----- RESID 14 (V): ----- 0.507 ----- ----- ----- ----- RESID 15 (I): ----- 0.071 ----- ----- ----- ----- RESID 16 (S): ----- -0.034 ----- ----- ----- ----- RESID 17 (Y): ----- -0.088 ----- ----- ----- ----- RESID 18 (F): ----- -0.178 ----- ----- ----- ----- RESID 19 (L): ----- 0.133 ----- ----- ----- ----- RESID 20 (M): ----- 0.141 ----- ----- ----- ----- RESID 21 (L): ----- -0.428 ----- ----- ----- ----- RESID 22 (I): ----- 0.651 ----- ----- ----- ----- RESID 23 (F): ----- 0.145 ----- ----- ----- ----- RESID 24 (M): ----- 0.334 ----- ----- ----- ----- RESID 25 (T): ----- -0.014 ----- ----- ----- ----- RESID 26 (Y): ----- -0.321 ----- ----- ----- ----- RESID 27 (N): ----- -0.172 ----- ----- ----- ----- RESID 28 (K): ----- 0.384 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 27 Average Difference: -0.072 +/- 0.257 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.353 0.720 RESID 3 (L): HA 4.348 4.348 3.974 0.374 RESID 4 (L): HA 4.178 4.178 3.867 0.311 RESID 5 (Q): HA 4.007 4.007 3.904 0.103 RESID 6 (T): HA 4.087 4.087 4.242 -0.155 RESID 7 (V): HA 3.737 3.737 3.568 0.169 RESID 8 (L): HA 4.203 4.203 3.814 0.389 RESID 9 (H): HA 4.503 4.503 4.324 0.179 RESID 10 (I): HA 3.682 3.682 3.764 -0.082 RESID 11 (I): HA 3.724 3.724 3.600 0.124 RESID 12 (Q): HA 4.021 4.021 3.977 0.044 RESID 13 (V): HA 3.625 3.625 3.659 -0.034 RESID 14 (V): HA 3.679 3.679 3.634 0.045 RESID 15 (I): HA 3.963 3.963 3.583 0.380 RESID 16 (S): HA 4.217 4.217 4.221 -0.004 RESID 17 (Y): HA 4.360 4.360 4.590 -0.230 RESID 18 (F): HA 4.344 4.344 4.497 -0.153 RESID 19 (L): HA 4.080 4.080 3.778 0.302 RESID 20 (M): HA 4.305 4.305 4.242 0.063 RESID 21 (L): HA 4.096 4.096 4.457 -0.361 RESID 22 (I): HA 3.665 3.665 3.708 -0.043 RESID 23 (F): HA 4.294 4.294 4.017 0.277 RESID 24 (M): HA 4.237 4.237 3.870 0.367 RESID 25 (T): HA 4.030 4.030 4.266 -0.236 RESID 26 (Y): HA 4.280 4.280 4.547 -0.267 RESID 27 (N): HA 4.543 4.543 4.653 -0.110 RESID 28 (K): HA 4.409 4.409 4.194 0.215 N HA C CA CB H RESID 3 (L): ----- 0.374 ----- ----- ----- ----- RESID 4 (L): ----- 0.311 ----- ----- ----- ----- RESID 5 (Q): ----- 0.103 ----- ----- ----- ----- RESID 6 (T): ----- -0.155 ----- ----- ----- ----- RESID 7 (V): ----- 0.169 ----- ----- ----- ----- RESID 8 (L): ----- 0.389 ----- ----- ----- ----- RESID 9 (H): ----- 0.179 ----- ----- ----- ----- RESID 10 (I): ----- -0.082 ----- ----- ----- ----- RESID 11 (I): ----- 0.124 ----- ----- ----- ----- RESID 12 (Q): ----- 0.044 ----- ----- ----- ----- RESID 13 (V): ----- -0.034 ----- ----- ----- ----- RESID 14 (V): ----- 0.045 ----- ----- ----- ----- RESID 15 (I): ----- 0.380 ----- ----- ----- ----- RESID 16 (S): ----- -0.004 ----- ----- ----- ----- RESID 17 (Y): ----- -0.230 ----- ----- ----- ----- RESID 18 (F): ----- -0.153 ----- ----- ----- ----- RESID 19 (L): ----- 0.302 ----- ----- ----- ----- RESID 20 (M): ----- 0.063 ----- ----- ----- ----- RESID 21 (L): ----- -0.361 ----- ----- ----- ----- RESID 22 (I): ----- -0.043 ----- ----- ----- ----- RESID 23 (F): ----- 0.277 ----- ----- ----- ----- RESID 24 (M): ----- 0.367 ----- ----- ----- ----- RESID 25 (T): ----- -0.236 ----- ----- ----- ----- RESID 26 (Y): ----- -0.267 ----- ----- ----- ----- RESID 27 (N): ----- -0.110 ----- ----- ----- ----- RESID 28 (K): ----- 0.215 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 27 Average Difference: -0.088 +/- 0.253 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.795 0.278 RESID 3 (L): HA 4.348 4.348 3.937 0.411 RESID 4 (L): HA 4.178 4.178 3.902 0.276 RESID 5 (Q): HA 4.007 4.007 3.848 0.159 RESID 6 (T): HA 4.087 4.087 4.169 -0.082 RESID 7 (V): HA 3.737 3.737 3.695 0.042 RESID 8 (L): HA 4.203 4.203 4.061 0.142 RESID 9 (H): HA 4.503 4.503 4.772 -0.269 RESID 10 (I): HA 3.682 3.682 3.694 -0.012 RESID 11 (I): HA 3.724 3.724 3.555 0.169 RESID 12 (Q): HA 4.021 4.021 3.944 0.077 RESID 13 (V): HA 3.625 3.625 3.718 -0.093 RESID 14 (V): HA 3.679 3.679 3.495 0.184 RESID 15 (I): HA 3.963 3.963 3.481 0.482 RESID 16 (S): HA 4.217 4.217 4.257 -0.040 RESID 17 (Y): HA 4.360 4.360 4.582 -0.222 RESID 18 (F): HA 4.344 4.344 4.508 -0.164 RESID 19 (L): HA 4.080 4.080 3.846 0.234 RESID 20 (M): HA 4.305 4.305 4.190 0.115 RESID 21 (L): HA 4.096 4.096 4.412 -0.316 RESID 22 (I): HA 3.665 3.665 3.497 0.168 RESID 23 (F): HA 4.294 4.294 4.013 0.281 RESID 24 (M): HA 4.237 4.237 4.082 0.155 RESID 25 (T): HA 4.030 4.030 4.225 -0.195 RESID 26 (Y): HA 4.280 4.280 4.458 -0.178 RESID 27 (N): HA 4.543 4.543 4.731 -0.188 RESID 28 (K): HA 4.409 4.409 3.975 0.434 N HA C CA CB H RESID 3 (L): ----- 0.411 ----- ----- ----- ----- RESID 4 (L): ----- 0.276 ----- ----- ----- ----- RESID 5 (Q): ----- 0.159 ----- ----- ----- ----- RESID 6 (T): ----- -0.082 ----- ----- ----- ----- RESID 7 (V): ----- 0.042 ----- ----- ----- ----- RESID 8 (L): ----- 0.142 ----- ----- ----- ----- RESID 9 (H): ----- -0.269 ----- ----- ----- ----- RESID 10 (I): ----- -0.012 ----- ----- ----- ----- RESID 11 (I): ----- 0.169 ----- ----- ----- ----- RESID 12 (Q): ----- 0.077 ----- ----- ----- ----- RESID 13 (V): ----- -0.093 ----- ----- ----- ----- RESID 14 (V): ----- 0.184 ----- ----- ----- ----- RESID 15 (I): ----- 0.482 ----- ----- ----- ----- RESID 16 (S): ----- -0.040 ----- ----- ----- ----- RESID 17 (Y): ----- -0.222 ----- ----- ----- ----- RESID 18 (F): ----- -0.164 ----- ----- ----- ----- RESID 19 (L): ----- 0.234 ----- ----- ----- ----- RESID 20 (M): ----- 0.115 ----- ----- ----- ----- RESID 21 (L): ----- -0.316 ----- ----- ----- ----- RESID 22 (I): ----- 0.168 ----- ----- ----- ----- RESID 23 (F): ----- 0.281 ----- ----- ----- ----- RESID 24 (M): ----- 0.155 ----- ----- ----- ----- RESID 25 (T): ----- -0.195 ----- ----- ----- ----- RESID 26 (Y): ----- -0.178 ----- ----- ----- ----- RESID 27 (N): ----- -0.188 ----- ----- ----- ----- RESID 28 (K): ----- 0.434 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 27 Average Difference: -0.069 +/- 0.224 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.324 0.749 RESID 3 (L): HA 4.348 4.348 3.963 0.385 RESID 4 (L): HA 4.178 4.178 3.886 0.291 RESID 5 (Q): HA 4.007 4.007 3.974 0.033 RESID 6 (T): HA 4.087 4.087 4.237 -0.150 RESID 7 (V): HA 3.737 3.737 3.513 0.224 RESID 8 (L): HA 4.203 4.203 3.858 0.345 RESID 9 (H): HA 4.503 4.503 4.347 0.156 RESID 10 (I): HA 3.682 3.682 3.563 0.119 RESID 11 (I): HA 3.724 3.724 3.681 0.043 RESID 12 (Q): HA 4.021 4.021 3.951 0.070 RESID 13 (V): HA 3.625 3.625 3.534 0.091 RESID 14 (V): HA 3.679 3.679 2.983 0.696 RESID 15 (I): HA 3.963 3.963 3.807 0.156 RESID 16 (S): HA 4.217 4.217 4.157 0.060 RESID 17 (Y): HA 4.360 4.360 4.414 -0.054 RESID 18 (F): HA 4.344 4.344 4.503 -0.159 RESID 19 (L): HA 4.080 4.080 3.760 0.320 RESID 20 (M): HA 4.305 4.305 4.051 0.254 RESID 21 (L): HA 4.096 4.096 4.454 -0.358 RESID 22 (I): HA 3.665 3.665 3.524 0.141 RESID 23 (F): HA 4.294 4.294 4.361 -0.067 RESID 24 (M): HA 4.237 4.237 4.592 -0.355 RESID 25 (T): HA 4.030 4.030 4.218 -0.188 RESID 26 (Y): HA 4.280 4.280 4.494 -0.214 RESID 27 (N): HA 4.543 4.543 4.789 -0.246 RESID 28 (K): HA 4.409 4.409 3.959 0.450 N HA C CA CB H RESID 3 (L): ----- 0.385 ----- ----- ----- ----- RESID 4 (L): ----- 0.291 ----- ----- ----- ----- RESID 5 (Q): ----- 0.033 ----- ----- ----- ----- RESID 6 (T): ----- -0.150 ----- ----- ----- ----- RESID 7 (V): ----- 0.224 ----- ----- ----- ----- RESID 8 (L): ----- 0.345 ----- ----- ----- ----- RESID 9 (H): ----- 0.156 ----- ----- ----- ----- RESID 10 (I): ----- 0.119 ----- ----- ----- ----- RESID 11 (I): ----- 0.043 ----- ----- ----- ----- RESID 12 (Q): ----- 0.070 ----- ----- ----- ----- RESID 13 (V): ----- 0.091 ----- ----- ----- ----- RESID 14 (V): ----- 0.696 ----- ----- ----- ----- RESID 15 (I): ----- 0.156 ----- ----- ----- ----- RESID 16 (S): ----- 0.060 ----- ----- ----- ----- RESID 17 (Y): ----- -0.054 ----- ----- ----- ----- RESID 18 (F): ----- -0.159 ----- ----- ----- ----- RESID 19 (L): ----- 0.320 ----- ----- ----- ----- RESID 20 (M): ----- 0.254 ----- ----- ----- ----- RESID 21 (L): ----- -0.358 ----- ----- ----- ----- RESID 22 (I): ----- 0.141 ----- ----- ----- ----- RESID 23 (F): ----- -0.067 ----- ----- ----- ----- RESID 24 (M): ----- -0.355 ----- ----- ----- ----- RESID 25 (T): ----- -0.188 ----- ----- ----- ----- RESID 26 (Y): ----- -0.214 ----- ----- ----- ----- RESID 27 (N): ----- -0.246 ----- ----- ----- ----- RESID 28 (K): ----- 0.450 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 27 Average Difference: -0.103 +/- 0.283 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.290 0.783 RESID 3 (L): HA 4.348 4.348 3.949 0.399 RESID 4 (L): HA 4.178 4.178 3.846 0.332 RESID 5 (Q): HA 4.007 4.007 3.975 0.032 RESID 6 (T): HA 4.087 4.087 4.359 -0.272 RESID 7 (V): HA 3.737 3.737 3.553 0.184 RESID 8 (L): HA 4.203 4.203 3.795 0.408 RESID 9 (H): HA 4.503 4.503 4.507 -0.004 RESID 10 (I): HA 3.682 3.682 3.787 -0.105 RESID 11 (I): HA 3.724 3.724 3.584 0.140 RESID 12 (Q): HA 4.021 4.021 4.000 0.021 RESID 13 (V): HA 3.625 3.625 3.691 -0.066 RESID 14 (V): HA 3.679 3.679 3.448 0.231 RESID 15 (I): HA 3.963 3.963 3.540 0.423 RESID 16 (S): HA 4.217 4.217 4.236 -0.019 RESID 17 (Y): HA 4.360 4.360 4.617 -0.257 RESID 18 (F): HA 4.344 4.344 4.544 -0.200 RESID 19 (L): HA 4.080 4.080 3.956 0.124 RESID 20 (M): HA 4.305 4.305 4.126 0.179 RESID 21 (L): HA 4.096 4.096 4.560 -0.464 RESID 22 (I): HA 3.665 3.665 3.302 0.363 RESID 23 (F): HA 4.294 4.294 4.418 -0.124 RESID 24 (M): HA 4.237 4.237 4.579 -0.342 RESID 25 (T): HA 4.030 4.030 4.087 -0.057 RESID 26 (Y): HA 4.280 4.280 4.526 -0.246 RESID 27 (N): HA 4.543 4.543 4.535 0.008 RESID 28 (K): HA 4.409 4.409 4.093 0.316 N HA C CA CB H RESID 3 (L): ----- 0.399 ----- ----- ----- ----- RESID 4 (L): ----- 0.332 ----- ----- ----- ----- RESID 5 (Q): ----- 0.032 ----- ----- ----- ----- RESID 6 (T): ----- -0.272 ----- ----- ----- ----- RESID 7 (V): ----- 0.184 ----- ----- ----- ----- RESID 8 (L): ----- 0.408 ----- ----- ----- ----- RESID 9 (H): ----- -0.004 ----- ----- ----- ----- RESID 10 (I): ----- -0.105 ----- ----- ----- ----- RESID 11 (I): ----- 0.140 ----- ----- ----- ----- RESID 12 (Q): ----- 0.021 ----- ----- ----- ----- RESID 13 (V): ----- -0.066 ----- ----- ----- ----- RESID 14 (V): ----- 0.231 ----- ----- ----- ----- RESID 15 (I): ----- 0.423 ----- ----- ----- ----- RESID 16 (S): ----- -0.019 ----- ----- ----- ----- RESID 17 (Y): ----- -0.257 ----- ----- ----- ----- RESID 18 (F): ----- -0.200 ----- ----- ----- ----- RESID 19 (L): ----- 0.124 ----- ----- ----- ----- RESID 20 (M): ----- 0.179 ----- ----- ----- ----- RESID 21 (L): ----- -0.464 ----- ----- ----- ----- RESID 22 (I): ----- 0.363 ----- ----- ----- ----- RESID 23 (F): ----- -0.124 ----- ----- ----- ----- RESID 24 (M): ----- -0.342 ----- ----- ----- ----- RESID 25 (T): ----- -0.057 ----- ----- ----- ----- RESID 26 (Y): ----- -0.246 ----- ----- ----- ----- RESID 27 (N): ----- 0.008 ----- ----- ----- ----- RESID 28 (K): ----- 0.316 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 27 Average Difference: -0.066 +/- 0.284 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.825 0.248 RESID 3 (L): HA 4.348 4.348 3.970 0.378 RESID 4 (L): HA 4.178 4.178 3.974 0.204 RESID 5 (Q): HA 4.007 4.007 3.944 0.063 RESID 6 (T): HA 4.087 4.087 4.381 -0.294 RESID 7 (V): HA 3.737 3.737 3.551 0.186 RESID 8 (L): HA 4.203 4.203 3.829 0.374 RESID 9 (H): HA 4.503 4.503 4.746 -0.243 RESID 10 (I): HA 3.682 3.682 3.697 -0.015 RESID 11 (I): HA 3.724 3.724 3.570 0.154 RESID 12 (Q): HA 4.021 4.021 4.037 -0.016 RESID 13 (V): HA 3.625 3.625 3.646 -0.021 RESID 14 (V): HA 3.679 3.679 3.455 0.224 RESID 15 (I): HA 3.963 3.963 3.543 0.420 RESID 16 (S): HA 4.217 4.217 4.251 -0.034 RESID 17 (Y): HA 4.360 4.360 4.653 -0.293 RESID 18 (F): HA 4.344 4.344 4.530 -0.186 RESID 19 (L): HA 4.080 4.080 3.860 0.220 RESID 20 (M): HA 4.305 4.305 4.102 0.203 RESID 21 (L): HA 4.096 4.096 4.444 -0.348 RESID 22 (I): HA 3.665 3.665 3.600 0.065 RESID 23 (F): HA 4.294 4.294 4.340 -0.046 RESID 24 (M): HA 4.237 4.237 4.423 -0.186 RESID 25 (T): HA 4.030 4.030 3.995 0.035 RESID 26 (Y): HA 4.280 4.280 4.608 -0.328 RESID 27 (N): HA 4.543 4.543 4.780 -0.237 RESID 28 (K): HA 4.409 4.409 4.190 0.219 N HA C CA CB H RESID 3 (L): ----- 0.378 ----- ----- ----- ----- RESID 4 (L): ----- 0.204 ----- ----- ----- ----- RESID 5 (Q): ----- 0.063 ----- ----- ----- ----- RESID 6 (T): ----- -0.294 ----- ----- ----- ----- RESID 7 (V): ----- 0.186 ----- ----- ----- ----- RESID 8 (L): ----- 0.374 ----- ----- ----- ----- RESID 9 (H): ----- -0.243 ----- ----- ----- ----- RESID 10 (I): ----- -0.015 ----- ----- ----- ----- RESID 11 (I): ----- 0.154 ----- ----- ----- ----- RESID 12 (Q): ----- -0.016 ----- ----- ----- ----- RESID 13 (V): ----- -0.021 ----- ----- ----- ----- RESID 14 (V): ----- 0.224 ----- ----- ----- ----- RESID 15 (I): ----- 0.420 ----- ----- ----- ----- RESID 16 (S): ----- -0.034 ----- ----- ----- ----- RESID 17 (Y): ----- -0.293 ----- ----- ----- ----- RESID 18 (F): ----- -0.186 ----- ----- ----- ----- RESID 19 (L): ----- 0.220 ----- ----- ----- ----- RESID 20 (M): ----- 0.203 ----- ----- ----- ----- RESID 21 (L): ----- -0.348 ----- ----- ----- ----- RESID 22 (I): ----- 0.065 ----- ----- ----- ----- RESID 23 (F): ----- -0.046 ----- ----- ----- ----- RESID 24 (M): ----- -0.186 ----- ----- ----- ----- RESID 25 (T): ----- 0.035 ----- ----- ----- ----- RESID 26 (Y): ----- -0.328 ----- ----- ----- ----- RESID 27 (N): ----- -0.237 ----- ----- ----- ----- RESID 28 (K): ----- 0.219 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 27 Average Difference: -0.028 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.763 0.310 RESID 3 (L): HA 4.348 4.348 3.919 0.429 RESID 4 (L): HA 4.178 4.178 3.899 0.279 RESID 5 (Q): HA 4.007 4.007 3.978 0.029 RESID 6 (T): HA 4.087 4.087 4.347 -0.260 RESID 7 (V): HA 3.737 3.737 3.608 0.129 RESID 8 (L): HA 4.203 4.203 3.851 0.352 RESID 9 (H): HA 4.503 4.503 4.328 0.175 RESID 10 (I): HA 3.682 3.682 3.792 -0.110 RESID 11 (I): HA 3.724 3.724 3.742 -0.018 RESID 12 (Q): HA 4.021 4.021 4.036 -0.015 RESID 13 (V): HA 3.625 3.625 3.604 0.021 RESID 14 (V): HA 3.679 3.679 2.992 0.687 RESID 15 (I): HA 3.963 3.963 3.830 0.133 RESID 16 (S): HA 4.217 4.217 4.156 0.061 RESID 17 (Y): HA 4.360 4.360 4.367 -0.007 RESID 18 (F): HA 4.344 4.344 4.311 0.033 RESID 19 (L): HA 4.080 4.080 4.039 0.041 RESID 20 (M): HA 4.305 4.305 4.313 -0.008 RESID 21 (L): HA 4.096 4.096 4.431 -0.335 RESID 22 (I): HA 3.665 3.665 2.904 0.761 RESID 23 (F): HA 4.294 4.294 4.040 0.254 RESID 24 (M): HA 4.237 4.237 4.139 0.098 RESID 25 (T): HA 4.030 4.030 4.040 -0.010 RESID 26 (Y): HA 4.280 4.280 4.475 -0.195 RESID 27 (N): HA 4.543 4.543 4.608 -0.065 RESID 28 (K): HA 4.409 4.409 3.961 0.448 N HA C CA CB H RESID 3 (L): ----- 0.429 ----- ----- ----- ----- RESID 4 (L): ----- 0.279 ----- ----- ----- ----- RESID 5 (Q): ----- 0.029 ----- ----- ----- ----- RESID 6 (T): ----- -0.260 ----- ----- ----- ----- RESID 7 (V): ----- 0.129 ----- ----- ----- ----- RESID 8 (L): ----- 0.352 ----- ----- ----- ----- RESID 9 (H): ----- 0.175 ----- ----- ----- ----- RESID 10 (I): ----- -0.110 ----- ----- ----- ----- RESID 11 (I): ----- -0.018 ----- ----- ----- ----- RESID 12 (Q): ----- -0.015 ----- ----- ----- ----- RESID 13 (V): ----- 0.021 ----- ----- ----- ----- RESID 14 (V): ----- 0.687 ----- ----- ----- ----- RESID 15 (I): ----- 0.133 ----- ----- ----- ----- RESID 16 (S): ----- 0.061 ----- ----- ----- ----- RESID 17 (Y): ----- -0.007 ----- ----- ----- ----- RESID 18 (F): ----- 0.033 ----- ----- ----- ----- RESID 19 (L): ----- 0.041 ----- ----- ----- ----- RESID 20 (M): ----- -0.008 ----- ----- ----- ----- RESID 21 (L): ----- -0.335 ----- ----- ----- ----- RESID 22 (I): ----- 0.761 ----- ----- ----- ----- RESID 23 (F): ----- 0.254 ----- ----- ----- ----- RESID 24 (M): ----- 0.098 ----- ----- ----- ----- RESID 25 (T): ----- -0.010 ----- ----- ----- ----- RESID 26 (Y): ----- -0.195 ----- ----- ----- ----- RESID 27 (N): ----- -0.065 ----- ----- ----- ----- RESID 28 (K): ----- 0.448 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 27 Average Difference: -0.119 +/- 0.258 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.369 0.704 RESID 3 (L): HA 4.348 4.348 3.991 0.357 RESID 4 (L): HA 4.178 4.178 3.852 0.326 RESID 5 (Q): HA 4.007 4.007 3.862 0.145 RESID 6 (T): HA 4.087 4.087 4.214 -0.127 RESID 7 (V): HA 3.737 3.737 3.730 0.007 RESID 8 (L): HA 4.203 4.203 4.115 0.088 RESID 9 (H): HA 4.503 4.503 4.766 -0.263 RESID 10 (I): HA 3.682 3.682 3.722 -0.040 RESID 11 (I): HA 3.724 3.724 3.709 0.015 RESID 12 (Q): HA 4.021 4.021 4.050 -0.029 RESID 13 (V): HA 3.625 3.625 3.687 -0.062 RESID 14 (V): HA 3.679 3.679 3.317 0.362 RESID 15 (I): HA 3.963 3.963 3.911 0.052 RESID 16 (S): HA 4.217 4.217 4.234 -0.017 RESID 17 (Y): HA 4.360 4.360 4.501 -0.141 RESID 18 (F): HA 4.344 4.344 4.520 -0.176 RESID 19 (L): HA 4.080 4.080 3.865 0.215 RESID 20 (M): HA 4.305 4.305 4.104 0.201 RESID 21 (L): HA 4.096 4.096 4.477 -0.381 RESID 22 (I): HA 3.665 3.665 3.670 -0.005 RESID 23 (F): HA 4.294 4.294 4.328 -0.034 RESID 24 (M): HA 4.237 4.237 4.345 -0.108 RESID 25 (T): HA 4.030 4.030 4.046 -0.016 RESID 26 (Y): HA 4.280 4.280 4.617 -0.337 RESID 27 (N): HA 4.543 4.543 5.031 -0.488 RESID 28 (K): HA 4.409 4.409 4.131 0.278 N HA C CA CB H RESID 3 (L): ----- 0.357 ----- ----- ----- ----- RESID 4 (L): ----- 0.326 ----- ----- ----- ----- RESID 5 (Q): ----- 0.145 ----- ----- ----- ----- RESID 6 (T): ----- -0.127 ----- ----- ----- ----- RESID 7 (V): ----- 0.007 ----- ----- ----- ----- RESID 8 (L): ----- 0.088 ----- ----- ----- ----- RESID 9 (H): ----- -0.263 ----- ----- ----- ----- RESID 10 (I): ----- -0.040 ----- ----- ----- ----- RESID 11 (I): ----- 0.015 ----- ----- ----- ----- RESID 12 (Q): ----- -0.029 ----- ----- ----- ----- RESID 13 (V): ----- -0.062 ----- ----- ----- ----- RESID 14 (V): ----- 0.362 ----- ----- ----- ----- RESID 15 (I): ----- 0.052 ----- ----- ----- ----- RESID 16 (S): ----- -0.017 ----- ----- ----- ----- RESID 17 (Y): ----- -0.141 ----- ----- ----- ----- RESID 18 (F): ----- -0.176 ----- ----- ----- ----- RESID 19 (L): ----- 0.215 ----- ----- ----- ----- RESID 20 (M): ----- 0.201 ----- ----- ----- ----- RESID 21 (L): ----- -0.381 ----- ----- ----- ----- RESID 22 (I): ----- -0.005 ----- ----- ----- ----- RESID 23 (F): ----- -0.034 ----- ----- ----- ----- RESID 24 (M): ----- -0.108 ----- ----- ----- ----- RESID 25 (T): ----- -0.016 ----- ----- ----- ----- RESID 26 (Y): ----- -0.337 ----- ----- ----- ----- RESID 27 (N): ----- -0.488 ----- ----- ----- ----- RESID 28 (K): ----- 0.278 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 27 Average Difference: -0.020 +/- 0.256 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.355 0.718 RESID 3 (L): HA 4.348 4.348 4.293 0.055 RESID 4 (L): HA 4.178 4.178 4.563 -0.385 RESID 5 (Q): HA 4.007 4.007 4.039 -0.032 RESID 6 (T): HA 4.087 4.087 4.156 -0.069 RESID 7 (V): HA 3.737 3.737 3.619 0.118 RESID 8 (L): HA 4.203 4.203 4.090 0.113 RESID 9 (H): HA 4.503 4.503 4.509 -0.006 RESID 10 (I): HA 3.682 3.682 3.591 0.091 RESID 11 (I): HA 3.724 3.724 3.671 0.053 RESID 12 (Q): HA 4.021 4.021 4.002 0.019 RESID 13 (V): HA 3.625 3.625 3.494 0.131 RESID 14 (V): HA 3.679 3.679 3.055 0.624 RESID 15 (I): HA 3.963 3.963 3.853 0.110 RESID 16 (S): HA 4.217 4.217 4.183 0.034 RESID 17 (Y): HA 4.360 4.360 4.448 -0.088 RESID 18 (F): HA 4.344 4.344 4.585 -0.241 RESID 19 (L): HA 4.080 4.080 3.816 0.264 RESID 20 (M): HA 4.305 4.305 4.148 0.157 RESID 21 (L): HA 4.096 4.096 4.340 -0.244 RESID 22 (I): HA 3.665 3.665 3.560 0.105 RESID 23 (F): HA 4.294 4.294 4.023 0.271 RESID 24 (M): HA 4.237 4.237 3.949 0.288 RESID 25 (T): HA 4.030 4.030 3.987 0.043 RESID 26 (Y): HA 4.280 4.280 4.655 -0.375 RESID 27 (N): HA 4.543 4.543 4.789 -0.246 RESID 28 (K): HA 4.409 4.409 3.963 0.446 N HA C CA CB H RESID 3 (L): ----- 0.055 ----- ----- ----- ----- RESID 4 (L): ----- -0.385 ----- ----- ----- ----- RESID 5 (Q): ----- -0.032 ----- ----- ----- ----- RESID 6 (T): ----- -0.069 ----- ----- ----- ----- RESID 7 (V): ----- 0.118 ----- ----- ----- ----- RESID 8 (L): ----- 0.113 ----- ----- ----- ----- RESID 9 (H): ----- -0.006 ----- ----- ----- ----- RESID 10 (I): ----- 0.091 ----- ----- ----- ----- RESID 11 (I): ----- 0.053 ----- ----- ----- ----- RESID 12 (Q): ----- 0.019 ----- ----- ----- ----- RESID 13 (V): ----- 0.131 ----- ----- ----- ----- RESID 14 (V): ----- 0.624 ----- ----- ----- ----- RESID 15 (I): ----- 0.110 ----- ----- ----- ----- RESID 16 (S): ----- 0.034 ----- ----- ----- ----- RESID 17 (Y): ----- -0.088 ----- ----- ----- ----- RESID 18 (F): ----- -0.241 ----- ----- ----- ----- RESID 19 (L): ----- 0.264 ----- ----- ----- ----- RESID 20 (M): ----- 0.157 ----- ----- ----- ----- RESID 21 (L): ----- -0.244 ----- ----- ----- ----- RESID 22 (I): ----- 0.105 ----- ----- ----- ----- RESID 23 (F): ----- 0.271 ----- ----- ----- ----- RESID 24 (M): ----- 0.288 ----- ----- ----- ----- RESID 25 (T): ----- 0.043 ----- ----- ----- ----- RESID 26 (Y): ----- -0.375 ----- ----- ----- ----- RESID 27 (N): ----- -0.246 ----- ----- ----- ----- RESID 28 (K): ----- 0.446 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 27 Average Difference: -0.072 +/- 0.262 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.253 0.820 RESID 3 (L): HA 4.348 4.348 4.045 0.303 RESID 4 (L): HA 4.178 4.178 3.872 0.306 RESID 5 (Q): HA 4.007 4.007 3.824 0.183 RESID 6 (T): HA 4.087 4.087 4.303 -0.216 RESID 7 (V): HA 3.737 3.737 3.619 0.118 RESID 8 (L): HA 4.203 4.203 3.841 0.362 RESID 9 (H): HA 4.503 4.503 4.321 0.182 RESID 10 (I): HA 3.682 3.682 3.732 -0.050 RESID 11 (I): HA 3.724 3.724 3.704 0.020 RESID 12 (Q): HA 4.021 4.021 3.975 0.046 RESID 13 (V): HA 3.625 3.625 3.611 0.014 RESID 14 (V): HA 3.679 3.679 3.215 0.464 RESID 15 (I): HA 3.963 3.963 3.883 0.080 RESID 16 (S): HA 4.217 4.217 4.230 -0.013 RESID 17 (Y): HA 4.360 4.360 4.411 -0.051 RESID 18 (F): HA 4.344 4.344 4.567 -0.223 RESID 19 (L): HA 4.080 4.080 3.814 0.266 RESID 20 (M): HA 4.305 4.305 4.035 0.270 RESID 21 (L): HA 4.096 4.096 4.097 -0.001 RESID 22 (I): HA 3.665 3.665 3.582 0.083 RESID 23 (F): HA 4.294 4.294 4.388 -0.094 RESID 24 (M): HA 4.237 4.237 4.559 -0.322 RESID 25 (T): HA 4.030 4.030 4.268 -0.238 RESID 26 (Y): HA 4.280 4.280 4.699 -0.419 RESID 27 (N): HA 4.543 4.543 4.919 -0.376 RESID 28 (K): HA 4.409 4.409 4.549 -0.140 N HA C CA CB H RESID 3 (L): ----- 0.303 ----- ----- ----- ----- RESID 4 (L): ----- 0.306 ----- ----- ----- ----- RESID 5 (Q): ----- 0.183 ----- ----- ----- ----- RESID 6 (T): ----- -0.216 ----- ----- ----- ----- RESID 7 (V): ----- 0.118 ----- ----- ----- ----- RESID 8 (L): ----- 0.362 ----- ----- ----- ----- RESID 9 (H): ----- 0.182 ----- ----- ----- ----- RESID 10 (I): ----- -0.050 ----- ----- ----- ----- RESID 11 (I): ----- 0.020 ----- ----- ----- ----- RESID 12 (Q): ----- 0.046 ----- ----- ----- ----- RESID 13 (V): ----- 0.014 ----- ----- ----- ----- RESID 14 (V): ----- 0.464 ----- ----- ----- ----- RESID 15 (I): ----- 0.080 ----- ----- ----- ----- RESID 16 (S): ----- -0.013 ----- ----- ----- ----- RESID 17 (Y): ----- -0.051 ----- ----- ----- ----- RESID 18 (F): ----- -0.223 ----- ----- ----- ----- RESID 19 (L): ----- 0.266 ----- ----- ----- ----- RESID 20 (M): ----- 0.270 ----- ----- ----- ----- RESID 21 (L): ----- -0.001 ----- ----- ----- ----- RESID 22 (I): ----- 0.083 ----- ----- ----- ----- RESID 23 (F): ----- -0.094 ----- ----- ----- ----- RESID 24 (M): ----- -0.322 ----- ----- ----- ----- RESID 25 (T): ----- -0.238 ----- ----- ----- ----- RESID 26 (Y): ----- -0.419 ----- ----- ----- ----- RESID 27 (N): ----- -0.376 ----- ----- ----- ----- RESID 28 (K): ----- -0.140 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 27 Average Difference: -0.051 +/- 0.276 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.370 0.703 RESID 3 (L): HA 4.348 4.348 4.064 0.284 RESID 4 (L): HA 4.178 4.178 3.847 0.331 RESID 5 (Q): HA 4.007 4.007 3.834 0.173 RESID 6 (T): HA 4.087 4.087 4.217 -0.130 RESID 7 (V): HA 3.737 3.737 3.507 0.230 RESID 8 (L): HA 4.203 4.203 3.821 0.382 RESID 9 (H): HA 4.503 4.503 4.444 0.059 RESID 10 (I): HA 3.682 3.682 3.754 -0.072 RESID 11 (I): HA 3.724 3.724 3.697 0.027 RESID 12 (Q): HA 4.021 4.021 3.960 0.061 RESID 13 (V): HA 3.625 3.625 3.577 0.048 RESID 14 (V): HA 3.679 3.679 3.244 0.435 RESID 15 (I): HA 3.963 3.963 3.875 0.088 RESID 16 (S): HA 4.217 4.217 4.251 -0.034 RESID 17 (Y): HA 4.360 4.360 4.467 -0.107 RESID 18 (F): HA 4.344 4.344 4.503 -0.159 RESID 19 (L): HA 4.080 4.080 3.819 0.261 RESID 20 (M): HA 4.305 4.305 4.182 0.123 RESID 21 (L): HA 4.096 4.096 4.447 -0.351 RESID 22 (I): HA 3.665 3.665 3.546 0.119 RESID 23 (F): HA 4.294 4.294 4.055 0.239 RESID 24 (M): HA 4.237 4.237 4.139 0.098 RESID 25 (T): HA 4.030 4.030 4.120 -0.090 RESID 26 (Y): HA 4.280 4.280 4.555 -0.275 RESID 27 (N): HA 4.543 4.543 4.928 -0.385 RESID 28 (K): HA 4.409 4.409 4.540 -0.131 N HA C CA CB H RESID 3 (L): ----- 0.284 ----- ----- ----- ----- RESID 4 (L): ----- 0.331 ----- ----- ----- ----- RESID 5 (Q): ----- 0.173 ----- ----- ----- ----- RESID 6 (T): ----- -0.130 ----- ----- ----- ----- RESID 7 (V): ----- 0.230 ----- ----- ----- ----- RESID 8 (L): ----- 0.382 ----- ----- ----- ----- RESID 9 (H): ----- 0.059 ----- ----- ----- ----- RESID 10 (I): ----- -0.072 ----- ----- ----- ----- RESID 11 (I): ----- 0.027 ----- ----- ----- ----- RESID 12 (Q): ----- 0.061 ----- ----- ----- ----- RESID 13 (V): ----- 0.048 ----- ----- ----- ----- RESID 14 (V): ----- 0.435 ----- ----- ----- ----- RESID 15 (I): ----- 0.088 ----- ----- ----- ----- RESID 16 (S): ----- -0.034 ----- ----- ----- ----- RESID 17 (Y): ----- -0.107 ----- ----- ----- ----- RESID 18 (F): ----- -0.159 ----- ----- ----- ----- RESID 19 (L): ----- 0.261 ----- ----- ----- ----- RESID 20 (M): ----- 0.123 ----- ----- ----- ----- RESID 21 (L): ----- -0.351 ----- ----- ----- ----- RESID 22 (I): ----- 0.119 ----- ----- ----- ----- RESID 23 (F): ----- 0.239 ----- ----- ----- ----- RESID 24 (M): ----- 0.098 ----- ----- ----- ----- RESID 25 (T): ----- -0.090 ----- ----- ----- ----- RESID 26 (Y): ----- -0.275 ----- ----- ----- ----- RESID 27 (N): ----- -0.385 ----- ----- ----- ----- RESID 28 (K): ----- -0.131 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 27 Average Difference: -0.071 +/- 0.246 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.603 0.470 RESID 3 (L): HA 4.348 4.348 3.997 0.351 RESID 4 (L): HA 4.178 4.178 3.984 0.194 RESID 5 (Q): HA 4.007 4.007 3.956 0.051 RESID 6 (T): HA 4.087 4.087 4.301 -0.214 RESID 7 (V): HA 3.737 3.737 3.590 0.147 RESID 8 (L): HA 4.203 4.203 3.850 0.353 RESID 9 (H): HA 4.503 4.503 4.302 0.201 RESID 10 (I): HA 3.682 3.682 3.557 0.125 RESID 11 (I): HA 3.724 3.724 3.680 0.044 RESID 12 (Q): HA 4.021 4.021 4.045 -0.024 RESID 13 (V): HA 3.625 3.625 3.684 -0.059 RESID 14 (V): HA 3.679 3.679 3.038 0.641 RESID 15 (I): HA 3.963 3.963 3.857 0.106 RESID 16 (S): HA 4.217 4.217 4.166 0.051 RESID 17 (Y): HA 4.360 4.360 4.321 0.039 RESID 18 (F): HA 4.344 4.344 4.417 -0.073 RESID 19 (L): HA 4.080 4.080 3.764 0.316 RESID 20 (M): HA 4.305 4.305 4.066 0.239 RESID 21 (L): HA 4.096 4.096 4.512 -0.416 RESID 22 (I): HA 3.665 3.665 3.607 0.058 RESID 23 (F): HA 4.294 4.294 4.154 0.140 RESID 24 (M): HA 4.237 4.237 4.347 -0.110 RESID 25 (T): HA 4.030 4.030 4.277 -0.247 RESID 26 (Y): HA 4.280 4.280 4.477 -0.197 RESID 27 (N): HA 4.543 4.543 4.436 0.107 RESID 28 (K): HA 4.409 4.409 4.378 0.031 N HA C CA CB H RESID 3 (L): ----- 0.351 ----- ----- ----- ----- RESID 4 (L): ----- 0.194 ----- ----- ----- ----- RESID 5 (Q): ----- 0.051 ----- ----- ----- ----- RESID 6 (T): ----- -0.214 ----- ----- ----- ----- RESID 7 (V): ----- 0.147 ----- ----- ----- ----- RESID 8 (L): ----- 0.353 ----- ----- ----- ----- RESID 9 (H): ----- 0.201 ----- ----- ----- ----- RESID 10 (I): ----- 0.125 ----- ----- ----- ----- RESID 11 (I): ----- 0.044 ----- ----- ----- ----- RESID 12 (Q): ----- -0.024 ----- ----- ----- ----- RESID 13 (V): ----- -0.059 ----- ----- ----- ----- RESID 14 (V): ----- 0.641 ----- ----- ----- ----- RESID 15 (I): ----- 0.106 ----- ----- ----- ----- RESID 16 (S): ----- 0.051 ----- ----- ----- ----- RESID 17 (Y): ----- 0.039 ----- ----- ----- ----- RESID 18 (F): ----- -0.073 ----- ----- ----- ----- RESID 19 (L): ----- 0.316 ----- ----- ----- ----- RESID 20 (M): ----- 0.239 ----- ----- ----- ----- RESID 21 (L): ----- -0.416 ----- ----- ----- ----- RESID 22 (I): ----- 0.058 ----- ----- ----- ----- RESID 23 (F): ----- 0.140 ----- ----- ----- ----- RESID 24 (M): ----- -0.110 ----- ----- ----- ----- RESID 25 (T): ----- -0.247 ----- ----- ----- ----- RESID 26 (Y): ----- -0.197 ----- ----- ----- ----- RESID 27 (N): ----- 0.107 ----- ----- ----- ----- RESID 28 (K): ----- 0.031 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 27 Average Difference: -0.086 +/- 0.228 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.340 0.733 RESID 3 (L): HA 4.348 4.348 4.010 0.338 RESID 4 (L): HA 4.178 4.178 3.995 0.183 RESID 5 (Q): HA 4.007 4.007 4.127 -0.120 RESID 6 (T): HA 4.087 4.087 4.243 -0.156 RESID 7 (V): HA 3.737 3.737 3.616 0.121 RESID 8 (L): HA 4.203 4.203 3.843 0.360 RESID 9 (H): HA 4.503 4.503 4.303 0.200 RESID 10 (I): HA 3.682 3.682 3.685 -0.003 RESID 11 (I): HA 3.724 3.724 3.720 0.004 RESID 12 (Q): HA 4.021 4.021 4.043 -0.022 RESID 13 (V): HA 3.625 3.625 3.664 -0.039 RESID 14 (V): HA 3.679 3.679 3.508 0.171 RESID 15 (I): HA 3.963 3.963 3.851 0.112 RESID 16 (S): HA 4.217 4.217 4.240 -0.023 RESID 17 (Y): HA 4.360 4.360 4.522 -0.162 RESID 18 (F): HA 4.344 4.344 4.463 -0.119 RESID 19 (L): HA 4.080 4.080 3.830 0.250 RESID 20 (M): HA 4.305 4.305 4.164 0.141 RESID 21 (L): HA 4.096 4.096 4.436 -0.340 RESID 22 (I): HA 3.665 3.665 3.505 0.160 RESID 23 (F): HA 4.294 4.294 4.109 0.185 RESID 24 (M): HA 4.237 4.237 4.014 0.223 RESID 25 (T): HA 4.030 4.030 4.262 -0.232 RESID 26 (Y): HA 4.280 4.280 4.552 -0.272 RESID 27 (N): HA 4.543 4.543 4.717 -0.174 RESID 28 (K): HA 4.409 4.409 4.005 0.404 N HA C CA CB H RESID 3 (L): ----- 0.338 ----- ----- ----- ----- RESID 4 (L): ----- 0.183 ----- ----- ----- ----- RESID 5 (Q): ----- -0.120 ----- ----- ----- ----- RESID 6 (T): ----- -0.156 ----- ----- ----- ----- RESID 7 (V): ----- 0.121 ----- ----- ----- ----- RESID 8 (L): ----- 0.360 ----- ----- ----- ----- RESID 9 (H): ----- 0.200 ----- ----- ----- ----- RESID 10 (I): ----- -0.003 ----- ----- ----- ----- RESID 11 (I): ----- 0.004 ----- ----- ----- ----- RESID 12 (Q): ----- -0.022 ----- ----- ----- ----- RESID 13 (V): ----- -0.039 ----- ----- ----- ----- RESID 14 (V): ----- 0.171 ----- ----- ----- ----- RESID 15 (I): ----- 0.112 ----- ----- ----- ----- RESID 16 (S): ----- -0.023 ----- ----- ----- ----- RESID 17 (Y): ----- -0.162 ----- ----- ----- ----- RESID 18 (F): ----- -0.119 ----- ----- ----- ----- RESID 19 (L): ----- 0.250 ----- ----- ----- ----- RESID 20 (M): ----- 0.141 ----- ----- ----- ----- RESID 21 (L): ----- -0.340 ----- ----- ----- ----- RESID 22 (I): ----- 0.160 ----- ----- ----- ----- RESID 23 (F): ----- 0.185 ----- ----- ----- ----- RESID 24 (M): ----- 0.223 ----- ----- ----- ----- RESID 25 (T): ----- -0.232 ----- ----- ----- ----- RESID 26 (Y): ----- -0.272 ----- ----- ----- ----- RESID 27 (N): ----- -0.174 ----- ----- ----- ----- RESID 28 (K): ----- 0.404 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 27 Average Difference: -0.071 +/- 0.239 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 5.073 5.073 4.714 0.359 RESID 3 (L): HA 4.348 4.348 3.884 0.464 RESID 4 (L): HA 4.178 4.178 3.799 0.379 RESID 5 (Q): HA 4.007 4.007 3.854 0.153 RESID 6 (T): HA 4.087 4.087 4.176 -0.089 RESID 7 (V): HA 3.737 3.737 3.644 0.093 RESID 8 (L): HA 4.203 4.203 4.122 0.081 RESID 9 (H): HA 4.503 4.503 4.849 -0.346 RESID 10 (I): HA 3.682 3.682 3.782 -0.100 RESID 11 (I): HA 3.724 3.724 3.713 0.011 RESID 12 (Q): HA 4.021 4.021 3.954 0.067 RESID 13 (V): HA 3.625 3.625 3.569 0.056 RESID 14 (V): HA 3.679 3.679 3.063 0.616 RESID 15 (I): HA 3.963 3.963 3.886 0.077 RESID 16 (S): HA 4.217 4.217 4.218 -0.001 RESID 17 (Y): HA 4.360 4.360 4.451 -0.091 RESID 18 (F): HA 4.344 4.344 4.596 -0.252 RESID 19 (L): HA 4.080 4.080 3.976 0.104 RESID 20 (M): HA 4.305 4.305 4.145 0.160 RESID 21 (L): HA 4.096 4.096 4.671 -0.575 RESID 22 (I): HA 3.665 3.665 3.613 0.052 RESID 23 (F): HA 4.294 4.294 4.367 -0.073 RESID 24 (M): HA 4.237 4.237 4.644 -0.407 RESID 25 (T): HA 4.030 4.030 4.070 -0.040 RESID 26 (Y): HA 4.280 4.280 4.525 -0.245 RESID 27 (N): HA 4.543 4.543 4.548 -0.005 RESID 28 (K): HA 4.409 4.409 4.061 0.348 N HA C CA CB H RESID 3 (L): ----- 0.464 ----- ----- ----- ----- RESID 4 (L): ----- 0.379 ----- ----- ----- ----- RESID 5 (Q): ----- 0.153 ----- ----- ----- ----- RESID 6 (T): ----- -0.089 ----- ----- ----- ----- RESID 7 (V): ----- 0.093 ----- ----- ----- ----- RESID 8 (L): ----- 0.081 ----- ----- ----- ----- RESID 9 (H): ----- -0.346 ----- ----- ----- ----- RESID 10 (I): ----- -0.100 ----- ----- ----- ----- RESID 11 (I): ----- 0.011 ----- ----- ----- ----- RESID 12 (Q): ----- 0.067 ----- ----- ----- ----- RESID 13 (V): ----- 0.056 ----- ----- ----- ----- RESID 14 (V): ----- 0.616 ----- ----- ----- ----- RESID 15 (I): ----- 0.077 ----- ----- ----- ----- RESID 16 (S): ----- -0.001 ----- ----- ----- ----- RESID 17 (Y): ----- -0.091 ----- ----- ----- ----- RESID 18 (F): ----- -0.252 ----- ----- ----- ----- RESID 19 (L): ----- 0.104 ----- ----- ----- ----- RESID 20 (M): ----- 0.160 ----- ----- ----- ----- RESID 21 (L): ----- -0.575 ----- ----- ----- ----- RESID 22 (I): ----- 0.052 ----- ----- ----- ----- RESID 23 (F): ----- -0.073 ----- ----- ----- ----- RESID 24 (M): ----- -0.407 ----- ----- ----- ----- RESID 25 (T): ----- -0.040 ----- ----- ----- ----- RESID 26 (Y): ----- -0.245 ----- ----- ----- ----- RESID 27 (N): ----- -0.005 ----- ----- ----- ----- RESID 28 (K): ----- 0.348 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 27 Average Difference: -0.029 +/- 0.265 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm