For BMRB entry 25254: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.895 -0.134 RESID 2 (N): H 8.898 8.898 8.500 0.398 RESID 3 (N): HA 4.970 4.970 4.672 0.298 RESID 3 (N): H 8.637 8.637 8.229 0.408 RESID 4 (P): HA 4.504 4.504 4.454 0.050 RESID 5 (C): HA 4.546 4.546 4.415 0.131 RESID 5 (C): H 8.323 8.323 8.600 -0.277 RESID 6 (N): HA 4.499 4.499 4.719 -0.220 RESID 6 (N): H 8.195 8.195 8.870 -0.675 RESID 7 (G): H 8.623 8.623 8.034 0.589 RESID 8 (V): HA 4.259 4.259 4.165 0.094 RESID 8 (V): H 7.642 7.642 7.974 -0.332 RESID 9 (T): HA 4.427 4.427 4.466 -0.039 RESID 9 (T): H 8.503 8.503 8.024 0.479 RESID 10 (C): HA 5.138 5.138 4.802 0.336 RESID 10 (C): H 8.837 8.837 8.682 0.155 RESID 11 (P): HA 4.504 4.504 4.245 0.259 RESID 12 (S): HA 4.306 4.306 4.323 -0.017 RESID 12 (S): H 8.459 8.459 7.144 1.315 RESID 13 (G): H 9.086 9.086 8.612 0.474 RESID 14 (Y): HA 5.142 5.142 4.637 0.505 RESID 14 (Y): H 8.413 8.413 7.356 1.057 RESID 15 (R): HA 4.784 4.784 4.686 0.098 RESID 15 (R): H 9.556 9.556 8.002 1.554 RESID 16 (C): HA 4.570 4.570 5.138 -0.568 RESID 16 (C): H 9.083 9.083 8.955 0.128 RESID 17 (S): HA 4.206 4.206 4.513 -0.307 RESID 17 (S): H 8.866 8.866 8.823 0.043 RESID 18 (I): HA 3.905 3.905 4.262 -0.357 RESID 18 (I): H 8.617 8.617 8.048 0.569 RESID 19 (V): HA 3.822 3.822 3.920 -0.098 RESID 19 (V): H 7.859 7.859 7.547 0.312 RESID 20 (D): HA 4.685 4.685 4.647 0.038 RESID 20 (D): H 7.450 7.450 7.864 -0.414 RESID 21 (K): HA 3.878 3.878 4.505 -0.627 RESID 21 (K): H 8.237 8.237 8.096 0.141 RESID 22 (Q): HA 4.575 4.575 4.357 0.218 RESID 22 (Q): H 7.484 7.484 8.559 -1.075 RESID 23 (C): HA 5.076 5.076 4.736 0.340 RESID 23 (C): H 8.862 8.862 7.880 0.982 RESID 24 (I): HA 4.785 4.785 3.875 0.910 RESID 24 (I): H 9.498 9.498 7.850 1.648 RESID 25 (K): HA 3.296 3.296 3.814 -0.518 RESID 25 (K): H 8.720 8.720 7.523 1.197 RESID 26 (K): HA 4.078 4.078 4.250 -0.172 RESID 26 (K): H 8.167 8.167 7.551 0.616 N HA C CA CB H RESID 3 (N): ----- 0.298 ----- ----- ----- 0.408 RESID 4 (P): ----- 0.050 ----- ----- ----- ----- RESID 5 (C): ----- 0.131 ----- ----- ----- -0.277 RESID 6 (N): ----- -0.220 ----- ----- ----- -0.675 RESID 7 (G): ----- ----- ----- ----- ----- 0.589 RESID 8 (V): ----- 0.094 ----- ----- ----- -0.332 RESID 9 (T): ----- -0.039 ----- ----- ----- 0.479 RESID 10 (C): ----- 0.336 ----- ----- ----- 0.155 RESID 11 (P): ----- 0.259 ----- ----- ----- ----- RESID 12 (S): ----- -0.017 ----- ----- ----- 1.315 RESID 13 (G): ----- ----- ----- ----- ----- 0.474 RESID 14 (Y): ----- 0.505 ----- ----- ----- 1.057 RESID 15 (R): ----- 0.098 ----- ----- ----- 1.554 RESID 16 (C): ----- -0.568 ----- ----- ----- 0.128 RESID 17 (S): ----- -0.307 ----- ----- ----- 0.043 RESID 18 (I): ----- -0.357 ----- ----- ----- 0.569 RESID 19 (V): ----- -0.098 ----- ----- ----- 0.312 RESID 20 (D): ----- 0.038 ----- ----- ----- -0.414 RESID 21 (K): ----- -0.627 ----- ----- ----- 0.141 RESID 22 (Q): ----- 0.218 ----- ----- ----- -1.075 RESID 23 (C): ----- 0.340 ----- ----- ----- 0.982 RESID 24 (I): ----- 0.910 ----- ----- ----- 1.648 RESID 25 (K): ----- -0.518 ----- ----- ----- 1.197 RESID 26 (K): ----- -0.172 ----- ----- ----- 0.616 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 27 Average Difference: -0.015 +/- 0.348 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: 0.789 ppm Count: 23 Average Difference: -0.404 +/- 0.693 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.427 0.334 RESID 2 (N): H 8.898 8.898 8.413 0.485 RESID 3 (N): HA 4.970 4.970 5.143 -0.173 RESID 3 (N): H 8.637 8.637 7.926 0.711 RESID 4 (P): HA 4.504 4.504 4.501 0.003 RESID 5 (C): HA 4.546 4.546 4.605 -0.059 RESID 5 (C): H 8.323 8.323 8.093 0.230 RESID 6 (N): HA 4.499 4.499 4.805 -0.306 RESID 6 (N): H 8.195 8.195 8.447 -0.252 RESID 7 (G): H 8.623 8.623 8.260 0.363 RESID 8 (V): HA 4.259 4.259 4.109 0.150 RESID 8 (V): H 7.642 7.642 8.451 -0.809 RESID 9 (T): HA 4.427 4.427 4.403 0.024 RESID 9 (T): H 8.503 8.503 8.225 0.278 RESID 10 (C): HA 5.138 5.138 5.145 -0.007 RESID 10 (C): H 8.837 8.837 8.501 0.336 RESID 11 (P): HA 4.504 4.504 4.504 0.000 RESID 12 (S): HA 4.306 4.306 4.791 -0.485 RESID 12 (S): H 8.459 8.459 8.443 0.016 RESID 13 (G): H 9.086 9.086 7.246 1.840 RESID 14 (Y): HA 5.142 5.142 4.692 0.450 RESID 14 (Y): H 8.413 8.413 6.961 1.452 RESID 15 (R): HA 4.784 4.784 4.740 0.044 RESID 15 (R): H 9.556 9.556 8.379 1.177 RESID 16 (C): HA 4.570 4.570 4.780 -0.210 RESID 16 (C): H 9.083 9.083 8.414 0.669 RESID 17 (S): HA 4.206 4.206 4.709 -0.503 RESID 17 (S): H 8.866 8.866 8.433 0.433 RESID 18 (I): HA 3.905 3.905 4.165 -0.260 RESID 18 (I): H 8.617 8.617 8.414 0.203 RESID 19 (V): HA 3.822 3.822 3.923 -0.101 RESID 19 (V): H 7.859 7.859 7.492 0.367 RESID 20 (D): HA 4.685 4.685 4.661 0.024 RESID 20 (D): H 7.450 7.450 7.871 -0.421 RESID 21 (K): HA 3.878 3.878 4.630 -0.752 RESID 21 (K): H 8.237 8.237 8.073 0.164 RESID 22 (Q): HA 4.575 4.575 4.228 0.347 RESID 22 (Q): H 7.484 7.484 8.563 -1.079 RESID 23 (C): HA 5.076 5.076 4.658 0.418 RESID 23 (C): H 8.862 8.862 7.771 1.091 RESID 24 (I): HA 4.785 4.785 4.132 0.653 RESID 24 (I): H 9.498 9.498 8.194 1.304 RESID 25 (K): HA 3.296 3.296 3.710 -0.414 RESID 25 (K): H 8.720 8.720 7.677 1.043 RESID 26 (K): HA 4.078 4.078 4.142 -0.064 RESID 26 (K): H 8.167 8.167 7.551 0.616 N HA C CA CB H RESID 3 (N): ----- -0.173 ----- ----- ----- 0.711 RESID 4 (P): ----- 0.003 ----- ----- ----- ----- RESID 5 (C): ----- -0.059 ----- ----- ----- 0.230 RESID 6 (N): ----- -0.306 ----- ----- ----- -0.252 RESID 7 (G): ----- ----- ----- ----- ----- 0.363 RESID 8 (V): ----- 0.150 ----- ----- ----- -0.809 RESID 9 (T): ----- 0.024 ----- ----- ----- 0.278 RESID 10 (C): ----- -0.007 ----- ----- ----- 0.336 RESID 11 (P): ----- 0.000 ----- ----- ----- ----- RESID 12 (S): ----- -0.485 ----- ----- ----- 0.016 RESID 13 (G): ----- ----- ----- ----- ----- 1.840 RESID 14 (Y): ----- 0.450 ----- ----- ----- 1.452 RESID 15 (R): ----- 0.044 ----- ----- ----- 1.177 RESID 16 (C): ----- -0.210 ----- ----- ----- 0.669 RESID 17 (S): ----- -0.503 ----- ----- ----- 0.433 RESID 18 (I): ----- -0.260 ----- ----- ----- 0.203 RESID 19 (V): ----- -0.101 ----- ----- ----- 0.367 RESID 20 (D): ----- 0.024 ----- ----- ----- -0.421 RESID 21 (K): ----- -0.752 ----- ----- ----- 0.164 RESID 22 (Q): ----- 0.347 ----- ----- ----- -1.079 RESID 23 (C): ----- 0.418 ----- ----- ----- 1.091 RESID 24 (I): ----- 0.653 ----- ----- ----- 1.304 RESID 25 (K): ----- -0.414 ----- ----- ----- 1.043 RESID 26 (K): ----- -0.064 ----- ----- ----- 0.616 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 27 Average Difference: 0.027 +/- 0.333 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: 0.814 ppm Count: 23 Average Difference: -0.444 +/- 0.698 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.947 -0.186 RESID 2 (N): H 8.898 8.898 8.754 0.144 RESID 3 (N): HA 4.970 4.970 5.085 -0.115 RESID 3 (N): H 8.637 8.637 8.582 0.055 RESID 4 (P): HA 4.504 4.504 4.767 -0.263 RESID 5 (C): HA 4.546 4.546 4.369 0.177 RESID 5 (C): H 8.323 8.323 8.377 -0.054 RESID 6 (N): HA 4.499 4.499 4.489 0.010 RESID 6 (N): H 8.195 8.195 8.591 -0.396 RESID 7 (G): H 8.623 8.623 8.080 0.543 RESID 8 (V): HA 4.259 4.259 4.217 0.042 RESID 8 (V): H 7.642 7.642 7.995 -0.353 RESID 9 (T): HA 4.427 4.427 4.422 0.005 RESID 9 (T): H 8.503 8.503 8.373 0.130 RESID 10 (C): HA 5.138 5.138 4.806 0.332 RESID 10 (C): H 8.837 8.837 8.748 0.089 RESID 11 (P): HA 4.504 4.504 4.279 0.225 RESID 12 (S): HA 4.306 4.306 4.397 -0.091 RESID 12 (S): H 8.459 8.459 7.159 1.300 RESID 13 (G): H 9.086 9.086 8.520 0.566 RESID 14 (Y): HA 5.142 5.142 4.662 0.480 RESID 14 (Y): H 8.413 8.413 7.105 1.308 RESID 15 (R): HA 4.784 4.784 4.761 0.023 RESID 15 (R): H 9.556 9.556 8.381 1.175 RESID 16 (C): HA 4.570 4.570 4.944 -0.374 RESID 16 (C): H 9.083 9.083 8.857 0.226 RESID 17 (S): HA 4.206 4.206 4.596 -0.390 RESID 17 (S): H 8.866 8.866 8.650 0.216 RESID 18 (I): HA 3.905 3.905 4.193 -0.288 RESID 18 (I): H 8.617 8.617 7.718 0.899 RESID 19 (V): HA 3.822 3.822 3.944 -0.122 RESID 19 (V): H 7.859 7.859 7.650 0.209 RESID 20 (D): HA 4.685 4.685 4.608 0.077 RESID 20 (D): H 7.450 7.450 7.983 -0.533 RESID 21 (K): HA 3.878 3.878 4.698 -0.820 RESID 21 (K): H 8.237 8.237 8.144 0.093 RESID 22 (Q): HA 4.575 4.575 4.425 0.150 RESID 22 (Q): H 7.484 7.484 8.492 -1.008 RESID 23 (C): HA 5.076 5.076 4.924 0.152 RESID 23 (C): H 8.862 8.862 7.692 1.170 RESID 24 (I): HA 4.785 4.785 3.958 0.827 RESID 24 (I): H 9.498 9.498 7.753 1.745 RESID 25 (K): HA 3.296 3.296 3.812 -0.516 RESID 25 (K): H 8.720 8.720 7.662 1.058 RESID 26 (K): HA 4.078 4.078 4.473 -0.395 RESID 26 (K): H 8.167 8.167 7.397 0.770 N HA C CA CB H RESID 3 (N): ----- -0.115 ----- ----- ----- 0.055 RESID 4 (P): ----- -0.263 ----- ----- ----- ----- RESID 5 (C): ----- 0.177 ----- ----- ----- -0.054 RESID 6 (N): ----- 0.010 ----- ----- ----- -0.396 RESID 7 (G): ----- ----- ----- ----- ----- 0.543 RESID 8 (V): ----- 0.042 ----- ----- ----- -0.353 RESID 9 (T): ----- 0.005 ----- ----- ----- 0.130 RESID 10 (C): ----- 0.332 ----- ----- ----- 0.089 RESID 11 (P): ----- 0.225 ----- ----- ----- ----- RESID 12 (S): ----- -0.091 ----- ----- ----- 1.300 RESID 13 (G): ----- ----- ----- ----- ----- 0.566 RESID 14 (Y): ----- 0.480 ----- ----- ----- 1.308 RESID 15 (R): ----- 0.023 ----- ----- ----- 1.175 RESID 16 (C): ----- -0.374 ----- ----- ----- 0.226 RESID 17 (S): ----- -0.390 ----- ----- ----- 0.216 RESID 18 (I): ----- -0.288 ----- ----- ----- 0.899 RESID 19 (V): ----- -0.122 ----- ----- ----- 0.209 RESID 20 (D): ----- 0.077 ----- ----- ----- -0.533 RESID 21 (K): ----- -0.820 ----- ----- ----- 0.093 RESID 22 (Q): ----- 0.150 ----- ----- ----- -1.008 RESID 23 (C): ----- 0.152 ----- ----- ----- 1.170 RESID 24 (I): ----- 0.827 ----- ----- ----- 1.745 RESID 25 (K): ----- -0.516 ----- ----- ----- 1.058 RESID 26 (K): ----- -0.395 ----- ----- ----- 0.770 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 27 Average Difference: 0.048 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.783 ppm Count: 23 Average Difference: -0.407 +/- 0.685 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.658 0.103 RESID 2 (N): H 8.898 8.898 8.299 0.599 RESID 3 (N): HA 4.970 4.970 4.977 -0.007 RESID 3 (N): H 8.637 8.637 8.364 0.273 RESID 4 (P): HA 4.504 4.504 4.647 -0.143 RESID 5 (C): HA 4.546 4.546 4.308 0.238 RESID 5 (C): H 8.323 8.323 8.709 -0.386 RESID 6 (N): HA 4.499 4.499 4.608 -0.109 RESID 6 (N): H 8.195 8.195 8.462 -0.267 RESID 7 (G): H 8.623 8.623 8.034 0.589 RESID 8 (V): HA 4.259 4.259 4.212 0.047 RESID 8 (V): H 7.642 7.642 7.818 -0.176 RESID 9 (T): HA 4.427 4.427 4.352 0.075 RESID 9 (T): H 8.503 8.503 8.295 0.208 RESID 10 (C): HA 5.138 5.138 4.759 0.379 RESID 10 (C): H 8.837 8.837 8.761 0.076 RESID 11 (P): HA 4.504 4.504 4.261 0.243 RESID 12 (S): HA 4.306 4.306 4.360 -0.054 RESID 12 (S): H 8.459 8.459 7.625 0.834 RESID 13 (G): H 9.086 9.086 8.699 0.387 RESID 14 (Y): HA 5.142 5.142 4.554 0.588 RESID 14 (Y): H 8.413 8.413 7.045 1.368 RESID 15 (R): HA 4.784 4.784 4.612 0.172 RESID 15 (R): H 9.556 9.556 7.971 1.585 RESID 16 (C): HA 4.570 4.570 5.064 -0.494 RESID 16 (C): H 9.083 9.083 8.904 0.179 RESID 17 (S): HA 4.206 4.206 4.518 -0.312 RESID 17 (S): H 8.866 8.866 8.800 0.066 RESID 18 (I): HA 3.905 3.905 3.861 0.044 RESID 18 (I): H 8.617 8.617 7.813 0.804 RESID 19 (V): HA 3.822 3.822 3.925 -0.103 RESID 19 (V): H 7.859 7.859 7.590 0.269 RESID 20 (D): HA 4.685 4.685 4.657 0.028 RESID 20 (D): H 7.450 7.450 8.238 -0.788 RESID 21 (K): HA 3.878 3.878 4.801 -0.923 RESID 21 (K): H 8.237 8.237 8.002 0.235 RESID 22 (Q): HA 4.575 4.575 3.970 0.605 RESID 22 (Q): H 7.484 7.484 8.620 -1.136 RESID 23 (C): HA 5.076 5.076 4.655 0.421 RESID 23 (C): H 8.862 8.862 7.627 1.235 RESID 24 (I): HA 4.785 4.785 3.880 0.905 RESID 24 (I): H 9.498 9.498 7.839 1.659 RESID 25 (K): HA 3.296 3.296 3.796 -0.500 RESID 25 (K): H 8.720 8.720 7.500 1.220 RESID 26 (K): HA 4.078 4.078 4.153 -0.075 RESID 26 (K): H 8.167 8.167 7.569 0.598 N HA C CA CB H RESID 3 (N): ----- -0.007 ----- ----- ----- 0.273 RESID 4 (P): ----- -0.143 ----- ----- ----- ----- RESID 5 (C): ----- 0.238 ----- ----- ----- -0.386 RESID 6 (N): ----- -0.109 ----- ----- ----- -0.267 RESID 7 (G): ----- ----- ----- ----- ----- 0.589 RESID 8 (V): ----- 0.047 ----- ----- ----- -0.176 RESID 9 (T): ----- 0.075 ----- ----- ----- 0.208 RESID 10 (C): ----- 0.379 ----- ----- ----- 0.076 RESID 11 (P): ----- 0.243 ----- ----- ----- ----- RESID 12 (S): ----- -0.054 ----- ----- ----- 0.834 RESID 13 (G): ----- ----- ----- ----- ----- 0.387 RESID 14 (Y): ----- 0.588 ----- ----- ----- 1.368 RESID 15 (R): ----- 0.172 ----- ----- ----- 1.585 RESID 16 (C): ----- -0.494 ----- ----- ----- 0.179 RESID 17 (S): ----- -0.312 ----- ----- ----- 0.066 RESID 18 (I): ----- 0.044 ----- ----- ----- 0.804 RESID 19 (V): ----- -0.103 ----- ----- ----- 0.269 RESID 20 (D): ----- 0.028 ----- ----- ----- -0.788 RESID 21 (K): ----- -0.923 ----- ----- ----- 0.235 RESID 22 (Q): ----- 0.605 ----- ----- ----- -1.136 RESID 23 (C): ----- 0.421 ----- ----- ----- 1.235 RESID 24 (I): ----- 0.905 ----- ----- ----- 1.659 RESID 25 (K): ----- -0.500 ----- ----- ----- 1.220 RESID 26 (K): ----- -0.075 ----- ----- ----- 0.598 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 27 Average Difference: -0.039 +/- 0.383 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: 0.812 ppm Count: 23 Average Difference: -0.410 +/- 0.716 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.571 0.190 RESID 2 (N): H 8.898 8.898 8.270 0.628 RESID 3 (N): HA 4.970 4.970 5.002 -0.032 RESID 3 (N): H 8.637 8.637 8.094 0.543 RESID 4 (P): HA 4.504 4.504 4.472 0.032 RESID 5 (C): HA 4.546 4.546 4.356 0.190 RESID 5 (C): H 8.323 8.323 8.217 0.106 RESID 6 (N): HA 4.499 4.499 4.846 -0.347 RESID 6 (N): H 8.195 8.195 8.710 -0.515 RESID 7 (G): H 8.623 8.623 8.461 0.162 RESID 8 (V): HA 4.259 4.259 4.256 0.003 RESID 8 (V): H 7.642 7.642 8.129 -0.487 RESID 9 (T): HA 4.427 4.427 4.290 0.137 RESID 9 (T): H 8.503 8.503 8.427 0.076 RESID 10 (C): HA 5.138 5.138 4.744 0.394 RESID 10 (C): H 8.837 8.837 8.283 0.554 RESID 11 (P): HA 4.504 4.504 4.237 0.267 RESID 12 (S): HA 4.306 4.306 4.299 0.007 RESID 12 (S): H 8.459 8.459 7.785 0.674 RESID 13 (G): H 9.086 9.086 8.614 0.472 RESID 14 (Y): HA 5.142 5.142 4.430 0.712 RESID 14 (Y): H 8.413 8.413 6.983 1.430 RESID 15 (R): HA 4.784 4.784 4.702 0.082 RESID 15 (R): H 9.556 9.556 8.131 1.425 RESID 16 (C): HA 4.570 4.570 5.232 -0.662 RESID 16 (C): H 9.083 9.083 8.933 0.150 RESID 17 (S): HA 4.206 4.206 4.482 -0.276 RESID 17 (S): H 8.866 8.866 8.917 -0.051 RESID 18 (I): HA 3.905 3.905 3.815 0.090 RESID 18 (I): H 8.617 8.617 8.178 0.439 RESID 19 (V): HA 3.822 3.822 3.949 -0.127 RESID 19 (V): H 7.859 7.859 7.497 0.362 RESID 20 (D): HA 4.685 4.685 4.716 -0.031 RESID 20 (D): H 7.450 7.450 8.111 -0.661 RESID 21 (K): HA 3.878 3.878 4.738 -0.860 RESID 21 (K): H 8.237 8.237 7.806 0.431 RESID 22 (Q): HA 4.575 4.575 4.010 0.565 RESID 22 (Q): H 7.484 7.484 8.728 -1.244 RESID 23 (C): HA 5.076 5.076 4.487 0.589 RESID 23 (C): H 8.862 8.862 7.637 1.225 RESID 24 (I): HA 4.785 4.785 4.084 0.701 RESID 24 (I): H 9.498 9.498 8.121 1.377 RESID 25 (K): HA 3.296 3.296 3.557 -0.261 RESID 25 (K): H 8.720 8.720 7.665 1.055 RESID 26 (K): HA 4.078 4.078 4.449 -0.371 RESID 26 (K): H 8.167 8.167 7.555 0.612 N HA C CA CB H RESID 3 (N): ----- -0.032 ----- ----- ----- 0.543 RESID 4 (P): ----- 0.032 ----- ----- ----- ----- RESID 5 (C): ----- 0.190 ----- ----- ----- 0.106 RESID 6 (N): ----- -0.347 ----- ----- ----- -0.515 RESID 7 (G): ----- ----- ----- ----- ----- 0.162 RESID 8 (V): ----- 0.003 ----- ----- ----- -0.487 RESID 9 (T): ----- 0.137 ----- ----- ----- 0.076 RESID 10 (C): ----- 0.394 ----- ----- ----- 0.554 RESID 11 (P): ----- 0.267 ----- ----- ----- ----- RESID 12 (S): ----- 0.007 ----- ----- ----- 0.674 RESID 13 (G): ----- ----- ----- ----- ----- 0.472 RESID 14 (Y): ----- 0.712 ----- ----- ----- 1.430 RESID 15 (R): ----- 0.082 ----- ----- ----- 1.425 RESID 16 (C): ----- -0.662 ----- ----- ----- 0.150 RESID 17 (S): ----- -0.276 ----- ----- ----- -0.051 RESID 18 (I): ----- 0.090 ----- ----- ----- 0.439 RESID 19 (V): ----- -0.127 ----- ----- ----- 0.362 RESID 20 (D): ----- -0.031 ----- ----- ----- -0.661 RESID 21 (K): ----- -0.860 ----- ----- ----- 0.431 RESID 22 (Q): ----- 0.565 ----- ----- ----- -1.244 RESID 23 (C): ----- 0.589 ----- ----- ----- 1.225 RESID 24 (I): ----- 0.701 ----- ----- ----- 1.377 RESID 25 (K): ----- -0.261 ----- ----- ----- 1.055 RESID 26 (K): ----- -0.371 ----- ----- ----- 0.612 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 27 Average Difference: -0.036 +/- 0.384 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: 0.772 ppm Count: 23 Average Difference: -0.381 +/- 0.686 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.870 -0.109 RESID 2 (N): H 8.898 8.898 8.538 0.360 RESID 3 (N): HA 4.970 4.970 5.069 -0.099 RESID 3 (N): H 8.637 8.637 7.834 0.803 RESID 4 (P): HA 4.504 4.504 4.323 0.181 RESID 5 (C): HA 4.546 4.546 4.382 0.164 RESID 5 (C): H 8.323 8.323 8.195 0.128 RESID 6 (N): HA 4.499 4.499 4.779 -0.280 RESID 6 (N): H 8.195 8.195 8.574 -0.379 RESID 7 (G): H 8.623 8.623 8.296 0.327 RESID 8 (V): HA 4.259 4.259 4.089 0.170 RESID 8 (V): H 7.642 7.642 8.142 -0.500 RESID 9 (T): HA 4.427 4.427 4.329 0.098 RESID 9 (T): H 8.503 8.503 8.433 0.070 RESID 10 (C): HA 5.138 5.138 4.787 0.351 RESID 10 (C): H 8.837 8.837 8.778 0.059 RESID 11 (P): HA 4.504 4.504 4.273 0.231 RESID 12 (S): HA 4.306 4.306 4.310 -0.004 RESID 12 (S): H 8.459 8.459 7.728 0.731 RESID 13 (G): H 9.086 9.086 8.594 0.492 RESID 14 (Y): HA 5.142 5.142 4.506 0.636 RESID 14 (Y): H 8.413 8.413 7.094 1.319 RESID 15 (R): HA 4.784 4.784 4.787 -0.003 RESID 15 (R): H 9.556 9.556 8.365 1.191 RESID 16 (C): HA 4.570 4.570 4.871 -0.301 RESID 16 (C): H 9.083 9.083 8.748 0.335 RESID 17 (S): HA 4.206 4.206 4.570 -0.364 RESID 17 (S): H 8.866 8.866 8.742 0.124 RESID 18 (I): HA 3.905 3.905 4.276 -0.371 RESID 18 (I): H 8.617 8.617 7.926 0.691 RESID 19 (V): HA 3.822 3.822 3.914 -0.092 RESID 19 (V): H 7.859 7.859 7.577 0.282 RESID 20 (D): HA 4.685 4.685 4.643 0.042 RESID 20 (D): H 7.450 7.450 7.838 -0.388 RESID 21 (K): HA 3.878 3.878 4.496 -0.618 RESID 21 (K): H 8.237 8.237 8.007 0.230 RESID 22 (Q): HA 4.575 4.575 4.447 0.128 RESID 22 (Q): H 7.484 7.484 8.469 -0.985 RESID 23 (C): HA 5.076 5.076 4.748 0.328 RESID 23 (C): H 8.862 8.862 7.602 1.260 RESID 24 (I): HA 4.785 4.785 4.035 0.750 RESID 24 (I): H 9.498 9.498 7.933 1.565 RESID 25 (K): HA 3.296 3.296 3.874 -0.578 RESID 25 (K): H 8.720 8.720 7.794 0.926 RESID 26 (K): HA 4.078 4.078 4.191 -0.113 RESID 26 (K): H 8.167 8.167 7.691 0.476 N HA C CA CB H RESID 3 (N): ----- -0.099 ----- ----- ----- 0.803 RESID 4 (P): ----- 0.181 ----- ----- ----- ----- RESID 5 (C): ----- 0.164 ----- ----- ----- 0.128 RESID 6 (N): ----- -0.280 ----- ----- ----- -0.379 RESID 7 (G): ----- ----- ----- ----- ----- 0.327 RESID 8 (V): ----- 0.170 ----- ----- ----- -0.500 RESID 9 (T): ----- 0.098 ----- ----- ----- 0.070 RESID 10 (C): ----- 0.351 ----- ----- ----- 0.059 RESID 11 (P): ----- 0.231 ----- ----- ----- ----- RESID 12 (S): ----- -0.004 ----- ----- ----- 0.731 RESID 13 (G): ----- ----- ----- ----- ----- 0.492 RESID 14 (Y): ----- 0.636 ----- ----- ----- 1.319 RESID 15 (R): ----- -0.003 ----- ----- ----- 1.191 RESID 16 (C): ----- -0.301 ----- ----- ----- 0.335 RESID 17 (S): ----- -0.364 ----- ----- ----- 0.124 RESID 18 (I): ----- -0.371 ----- ----- ----- 0.691 RESID 19 (V): ----- -0.092 ----- ----- ----- 0.282 RESID 20 (D): ----- 0.042 ----- ----- ----- -0.388 RESID 21 (K): ----- -0.618 ----- ----- ----- 0.230 RESID 22 (Q): ----- 0.128 ----- ----- ----- -0.985 RESID 23 (C): ----- 0.328 ----- ----- ----- 1.260 RESID 24 (I): ----- 0.750 ----- ----- ----- 1.565 RESID 25 (K): ----- -0.578 ----- ----- ----- 0.926 RESID 26 (K): ----- -0.113 ----- ----- ----- 0.476 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 27 Average Difference: 0.002 +/- 0.334 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: 0.729 ppm Count: 23 Average Difference: -0.396 +/- 0.625 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 5.340 -0.579 RESID 2 (N): H 8.898 8.898 9.279 -0.381 RESID 3 (N): HA 4.970 4.970 5.232 -0.262 RESID 3 (N): H 8.637 8.637 8.512 0.125 RESID 4 (P): HA 4.504 4.504 4.450 0.054 RESID 5 (C): HA 4.546 4.546 4.625 -0.079 RESID 5 (C): H 8.323 8.323 7.989 0.334 RESID 6 (N): HA 4.499 4.499 4.800 -0.301 RESID 6 (N): H 8.195 8.195 8.275 -0.080 RESID 7 (G): H 8.623 8.623 7.709 0.914 RESID 8 (V): HA 4.259 4.259 4.104 0.155 RESID 8 (V): H 7.642 7.642 8.490 -0.848 RESID 9 (T): HA 4.427 4.427 4.468 -0.041 RESID 9 (T): H 8.503 8.503 7.996 0.507 RESID 10 (C): HA 5.138 5.138 4.899 0.239 RESID 10 (C): H 8.837 8.837 7.758 1.079 RESID 11 (P): HA 4.504 4.504 4.284 0.220 RESID 12 (S): HA 4.306 4.306 4.383 -0.077 RESID 12 (S): H 8.459 8.459 7.106 1.353 RESID 13 (G): H 9.086 9.086 8.648 0.438 RESID 14 (Y): HA 5.142 5.142 4.564 0.578 RESID 14 (Y): H 8.413 8.413 7.122 1.291 RESID 15 (R): HA 4.784 4.784 4.587 0.197 RESID 15 (R): H 9.556 9.556 7.982 1.574 RESID 16 (C): HA 4.570 4.570 4.836 -0.266 RESID 16 (C): H 9.083 9.083 8.906 0.177 RESID 17 (S): HA 4.206 4.206 4.487 -0.281 RESID 17 (S): H 8.866 8.866 8.555 0.311 RESID 18 (I): HA 3.905 3.905 4.306 -0.401 RESID 18 (I): H 8.617 8.617 7.949 0.668 RESID 19 (V): HA 3.822 3.822 3.925 -0.103 RESID 19 (V): H 7.859 7.859 7.659 0.200 RESID 20 (D): HA 4.685 4.685 4.619 0.066 RESID 20 (D): H 7.450 7.450 7.847 -0.397 RESID 21 (K): HA 3.878 3.878 4.486 -0.608 RESID 21 (K): H 8.237 8.237 8.146 0.091 RESID 22 (Q): HA 4.575 4.575 4.343 0.232 RESID 22 (Q): H 7.484 7.484 8.232 -0.748 RESID 23 (C): HA 5.076 5.076 4.700 0.376 RESID 23 (C): H 8.862 8.862 8.362 0.500 RESID 24 (I): HA 4.785 4.785 4.025 0.760 RESID 24 (I): H 9.498 9.498 7.832 1.666 RESID 25 (K): HA 3.296 3.296 3.917 -0.621 RESID 25 (K): H 8.720 8.720 7.889 0.831 RESID 26 (K): HA 4.078 4.078 4.439 -0.361 RESID 26 (K): H 8.167 8.167 7.700 0.467 N HA C CA CB H RESID 3 (N): ----- -0.262 ----- ----- ----- 0.125 RESID 4 (P): ----- 0.054 ----- ----- ----- ----- RESID 5 (C): ----- -0.079 ----- ----- ----- 0.334 RESID 6 (N): ----- -0.301 ----- ----- ----- -0.080 RESID 7 (G): ----- ----- ----- ----- ----- 0.914 RESID 8 (V): ----- 0.155 ----- ----- ----- -0.848 RESID 9 (T): ----- -0.041 ----- ----- ----- 0.507 RESID 10 (C): ----- 0.239 ----- ----- ----- 1.079 RESID 11 (P): ----- 0.220 ----- ----- ----- ----- RESID 12 (S): ----- -0.077 ----- ----- ----- 1.353 RESID 13 (G): ----- ----- ----- ----- ----- 0.438 RESID 14 (Y): ----- 0.578 ----- ----- ----- 1.291 RESID 15 (R): ----- 0.197 ----- ----- ----- 1.574 RESID 16 (C): ----- -0.266 ----- ----- ----- 0.177 RESID 17 (S): ----- -0.281 ----- ----- ----- 0.311 RESID 18 (I): ----- -0.401 ----- ----- ----- 0.668 RESID 19 (V): ----- -0.103 ----- ----- ----- 0.200 RESID 20 (D): ----- 0.066 ----- ----- ----- -0.397 RESID 21 (K): ----- -0.608 ----- ----- ----- 0.091 RESID 22 (Q): ----- 0.232 ----- ----- ----- -0.748 RESID 23 (C): ----- 0.376 ----- ----- ----- 0.500 RESID 24 (I): ----- 0.760 ----- ----- ----- 1.666 RESID 25 (K): ----- -0.621 ----- ----- ----- 0.831 RESID 26 (K): ----- -0.361 ----- ----- ----- 0.467 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 27 Average Difference: 0.052 +/- 0.355 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: 0.799 ppm Count: 23 Average Difference: -0.438 +/- 0.684 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.849 -0.088 RESID 2 (N): H 8.898 8.898 8.663 0.235 RESID 3 (N): HA 4.970 4.970 4.796 0.174 RESID 3 (N): H 8.637 8.637 7.621 1.016 RESID 4 (P): HA 4.504 4.504 4.598 -0.094 RESID 5 (C): HA 4.546 4.546 4.368 0.178 RESID 5 (C): H 8.323 8.323 8.517 -0.194 RESID 6 (N): HA 4.499 4.499 4.451 0.048 RESID 6 (N): H 8.195 8.195 8.683 -0.488 RESID 7 (G): H 8.623 8.623 7.675 0.948 RESID 8 (V): HA 4.259 4.259 4.223 0.036 RESID 8 (V): H 7.642 7.642 8.186 -0.544 RESID 9 (T): HA 4.427 4.427 4.403 0.024 RESID 9 (T): H 8.503 8.503 7.851 0.652 RESID 10 (C): HA 5.138 5.138 4.847 0.291 RESID 10 (C): H 8.837 8.837 7.889 0.948 RESID 11 (P): HA 4.504 4.504 4.306 0.198 RESID 12 (S): HA 4.306 4.306 4.367 -0.061 RESID 12 (S): H 8.459 8.459 7.251 1.208 RESID 13 (G): H 9.086 9.086 8.585 0.501 RESID 14 (Y): HA 5.142 5.142 4.554 0.588 RESID 14 (Y): H 8.413 8.413 7.152 1.261 RESID 15 (R): HA 4.784 4.784 4.648 0.136 RESID 15 (R): H 9.556 9.556 8.068 1.488 RESID 16 (C): HA 4.570 4.570 4.728 -0.158 RESID 16 (C): H 9.083 9.083 8.797 0.286 RESID 17 (S): HA 4.206 4.206 4.531 -0.325 RESID 17 (S): H 8.866 8.866 8.693 0.173 RESID 18 (I): HA 3.905 3.905 4.291 -0.386 RESID 18 (I): H 8.617 8.617 8.076 0.541 RESID 19 (V): HA 3.822 3.822 3.904 -0.082 RESID 19 (V): H 7.859 7.859 7.680 0.179 RESID 20 (D): HA 4.685 4.685 4.628 0.057 RESID 20 (D): H 7.450 7.450 7.797 -0.347 RESID 21 (K): HA 3.878 3.878 4.480 -0.602 RESID 21 (K): H 8.237 8.237 8.094 0.143 RESID 22 (Q): HA 4.575 4.575 4.262 0.313 RESID 22 (Q): H 7.484 7.484 8.495 -1.011 RESID 23 (C): HA 5.076 5.076 4.848 0.228 RESID 23 (C): H 8.862 8.862 7.680 1.182 RESID 24 (I): HA 4.785 4.785 4.102 0.683 RESID 24 (I): H 9.498 9.498 7.960 1.538 RESID 25 (K): HA 3.296 3.296 3.917 -0.621 RESID 25 (K): H 8.720 8.720 7.979 0.741 RESID 26 (K): HA 4.078 4.078 4.521 -0.443 RESID 26 (K): H 8.167 8.167 7.417 0.750 N HA C CA CB H RESID 3 (N): ----- 0.174 ----- ----- ----- 1.016 RESID 4 (P): ----- -0.094 ----- ----- ----- ----- RESID 5 (C): ----- 0.178 ----- ----- ----- -0.194 RESID 6 (N): ----- 0.048 ----- ----- ----- -0.488 RESID 7 (G): ----- ----- ----- ----- ----- 0.948 RESID 8 (V): ----- 0.036 ----- ----- ----- -0.544 RESID 9 (T): ----- 0.024 ----- ----- ----- 0.652 RESID 10 (C): ----- 0.291 ----- ----- ----- 0.948 RESID 11 (P): ----- 0.198 ----- ----- ----- ----- RESID 12 (S): ----- -0.061 ----- ----- ----- 1.208 RESID 13 (G): ----- ----- ----- ----- ----- 0.501 RESID 14 (Y): ----- 0.588 ----- ----- ----- 1.261 RESID 15 (R): ----- 0.136 ----- ----- ----- 1.488 RESID 16 (C): ----- -0.158 ----- ----- ----- 0.286 RESID 17 (S): ----- -0.325 ----- ----- ----- 0.173 RESID 18 (I): ----- -0.386 ----- ----- ----- 0.541 RESID 19 (V): ----- -0.082 ----- ----- ----- 0.179 RESID 20 (D): ----- 0.057 ----- ----- ----- -0.347 RESID 21 (K): ----- -0.602 ----- ----- ----- 0.143 RESID 22 (Q): ----- 0.313 ----- ----- ----- -1.011 RESID 23 (C): ----- 0.228 ----- ----- ----- 1.182 RESID 24 (I): ----- 0.683 ----- ----- ----- 1.538 RESID 25 (K): ----- -0.621 ----- ----- ----- 0.741 RESID 26 (K): ----- -0.443 ----- ----- ----- 0.750 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 27 Average Difference: 0.012 +/- 0.329 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: 0.831 ppm Count: 23 Average Difference: -0.487 +/- 0.688 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.832 -0.071 RESID 2 (N): H 8.898 8.898 8.606 0.292 RESID 3 (N): HA 4.970 4.970 4.588 0.382 RESID 3 (N): H 8.637 8.637 8.463 0.174 RESID 4 (P): HA 4.504 4.504 4.667 -0.163 RESID 5 (C): HA 4.546 4.546 4.669 -0.123 RESID 5 (C): H 8.323 8.323 7.606 0.717 RESID 6 (N): HA 4.499 4.499 4.797 -0.298 RESID 6 (N): H 8.195 8.195 8.605 -0.410 RESID 7 (G): H 8.623 8.623 7.540 1.083 RESID 8 (V): HA 4.259 4.259 4.084 0.175 RESID 8 (V): H 7.642 7.642 8.361 -0.719 RESID 9 (T): HA 4.427 4.427 4.375 0.052 RESID 9 (T): H 8.503 8.503 8.179 0.324 RESID 10 (C): HA 5.138 5.138 5.042 0.096 RESID 10 (C): H 8.837 8.837 8.101 0.736 RESID 11 (P): HA 4.504 4.504 4.276 0.228 RESID 12 (S): HA 4.306 4.306 4.348 -0.042 RESID 12 (S): H 8.459 8.459 7.220 1.239 RESID 13 (G): H 9.086 9.086 8.602 0.484 RESID 14 (Y): HA 5.142 5.142 4.492 0.650 RESID 14 (Y): H 8.413 8.413 6.980 1.433 RESID 15 (R): HA 4.784 4.784 4.587 0.197 RESID 15 (R): H 9.556 9.556 7.785 1.771 RESID 16 (C): HA 4.570 4.570 5.156 -0.586 RESID 16 (C): H 9.083 9.083 8.492 0.591 RESID 17 (S): HA 4.206 4.206 4.515 -0.309 RESID 17 (S): H 8.866 8.866 8.824 0.042 RESID 18 (I): HA 3.905 3.905 3.813 0.092 RESID 18 (I): H 8.617 8.617 7.991 0.626 RESID 19 (V): HA 3.822 3.822 3.908 -0.086 RESID 19 (V): H 7.859 7.859 7.608 0.251 RESID 20 (D): HA 4.685 4.685 4.663 0.022 RESID 20 (D): H 7.450 7.450 8.121 -0.671 RESID 21 (K): HA 3.878 3.878 4.762 -0.884 RESID 21 (K): H 8.237 8.237 7.824 0.413 RESID 22 (Q): HA 4.575 4.575 3.988 0.587 RESID 22 (Q): H 7.484 7.484 8.710 -1.226 RESID 23 (C): HA 5.076 5.076 4.643 0.433 RESID 23 (C): H 8.862 8.862 7.493 1.369 RESID 24 (I): HA 4.785 4.785 4.031 0.754 RESID 24 (I): H 9.498 9.498 7.979 1.519 RESID 25 (K): HA 3.296 3.296 3.913 -0.617 RESID 25 (K): H 8.720 8.720 7.667 1.053 RESID 26 (K): HA 4.078 4.078 4.408 -0.330 RESID 26 (K): H 8.167 8.167 7.608 0.559 N HA C CA CB H RESID 3 (N): ----- 0.382 ----- ----- ----- 0.174 RESID 4 (P): ----- -0.163 ----- ----- ----- ----- RESID 5 (C): ----- -0.123 ----- ----- ----- 0.717 RESID 6 (N): ----- -0.298 ----- ----- ----- -0.410 RESID 7 (G): ----- ----- ----- ----- ----- 1.083 RESID 8 (V): ----- 0.175 ----- ----- ----- -0.719 RESID 9 (T): ----- 0.052 ----- ----- ----- 0.324 RESID 10 (C): ----- 0.096 ----- ----- ----- 0.736 RESID 11 (P): ----- 0.228 ----- ----- ----- ----- RESID 12 (S): ----- -0.042 ----- ----- ----- 1.239 RESID 13 (G): ----- ----- ----- ----- ----- 0.484 RESID 14 (Y): ----- 0.650 ----- ----- ----- 1.433 RESID 15 (R): ----- 0.197 ----- ----- ----- 1.771 RESID 16 (C): ----- -0.586 ----- ----- ----- 0.591 RESID 17 (S): ----- -0.309 ----- ----- ----- 0.042 RESID 18 (I): ----- 0.092 ----- ----- ----- 0.626 RESID 19 (V): ----- -0.086 ----- ----- ----- 0.251 RESID 20 (D): ----- 0.022 ----- ----- ----- -0.671 RESID 21 (K): ----- -0.884 ----- ----- ----- 0.413 RESID 22 (Q): ----- 0.587 ----- ----- ----- -1.226 RESID 23 (C): ----- 0.433 ----- ----- ----- 1.369 RESID 24 (I): ----- 0.754 ----- ----- ----- 1.519 RESID 25 (K): ----- -0.617 ----- ----- ----- 1.053 RESID 26 (K): ----- -0.330 ----- ----- ----- 0.559 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 27 Average Difference: 0.012 +/- 0.397 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: 0.900 ppm Count: 23 Average Difference: -0.507 +/- 0.761 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.944 -0.183 RESID 2 (N): H 8.898 8.898 9.156 -0.258 RESID 3 (N): HA 4.970 4.970 4.529 0.441 RESID 3 (N): H 8.637 8.637 8.593 0.044 RESID 4 (P): HA 4.504 4.504 4.277 0.227 RESID 5 (C): HA 4.546 4.546 4.626 -0.080 RESID 5 (C): H 8.323 8.323 7.701 0.622 RESID 6 (N): HA 4.499 4.499 4.971 -0.472 RESID 6 (N): H 8.195 8.195 8.437 -0.242 RESID 7 (G): H 8.623 8.623 8.094 0.529 RESID 8 (V): HA 4.259 4.259 4.014 0.245 RESID 8 (V): H 7.642 7.642 7.564 0.078 RESID 9 (T): HA 4.427 4.427 4.461 -0.034 RESID 9 (T): H 8.503 8.503 8.164 0.339 RESID 10 (C): HA 5.138 5.138 5.008 0.130 RESID 10 (C): H 8.837 8.837 7.533 1.304 RESID 11 (P): HA 4.504 4.504 4.313 0.191 RESID 12 (S): HA 4.306 4.306 4.105 0.201 RESID 12 (S): H 8.459 8.459 8.192 0.267 RESID 13 (G): H 9.086 9.086 8.238 0.848 RESID 14 (Y): HA 5.142 5.142 4.656 0.486 RESID 14 (Y): H 8.413 8.413 6.883 1.530 RESID 15 (R): HA 4.784 4.784 4.679 0.105 RESID 15 (R): H 9.556 9.556 8.273 1.283 RESID 16 (C): HA 4.570 4.570 5.218 -0.648 RESID 16 (C): H 9.083 9.083 8.637 0.446 RESID 17 (S): HA 4.206 4.206 4.547 -0.341 RESID 17 (S): H 8.866 8.866 8.906 -0.040 RESID 18 (I): HA 3.905 3.905 4.251 -0.346 RESID 18 (I): H 8.617 8.617 8.100 0.517 RESID 19 (V): HA 3.822 3.822 3.917 -0.095 RESID 19 (V): H 7.859 7.859 7.550 0.309 RESID 20 (D): HA 4.685 4.685 4.649 0.036 RESID 20 (D): H 7.450 7.450 7.874 -0.424 RESID 21 (K): HA 3.878 3.878 4.519 -0.641 RESID 21 (K): H 8.237 8.237 8.142 0.095 RESID 22 (Q): HA 4.575 4.575 4.312 0.263 RESID 22 (Q): H 7.484 7.484 8.362 -0.878 RESID 23 (C): HA 5.076 5.076 4.736 0.340 RESID 23 (C): H 8.862 8.862 7.639 1.223 RESID 24 (I): HA 4.785 4.785 4.087 0.698 RESID 24 (I): H 9.498 9.498 8.183 1.315 RESID 25 (K): HA 3.296 3.296 3.617 -0.321 RESID 25 (K): H 8.720 8.720 7.725 0.995 RESID 26 (K): HA 4.078 4.078 4.218 -0.141 RESID 26 (K): H 8.167 8.167 7.717 0.450 N HA C CA CB H RESID 3 (N): ----- 0.441 ----- ----- ----- 0.044 RESID 4 (P): ----- 0.227 ----- ----- ----- ----- RESID 5 (C): ----- -0.080 ----- ----- ----- 0.622 RESID 6 (N): ----- -0.472 ----- ----- ----- -0.242 RESID 7 (G): ----- ----- ----- ----- ----- 0.529 RESID 8 (V): ----- 0.245 ----- ----- ----- 0.078 RESID 9 (T): ----- -0.034 ----- ----- ----- 0.339 RESID 10 (C): ----- 0.130 ----- ----- ----- 1.304 RESID 11 (P): ----- 0.191 ----- ----- ----- ----- RESID 12 (S): ----- 0.201 ----- ----- ----- 0.267 RESID 13 (G): ----- ----- ----- ----- ----- 0.848 RESID 14 (Y): ----- 0.486 ----- ----- ----- 1.530 RESID 15 (R): ----- 0.105 ----- ----- ----- 1.283 RESID 16 (C): ----- -0.648 ----- ----- ----- 0.446 RESID 17 (S): ----- -0.341 ----- ----- ----- -0.040 RESID 18 (I): ----- -0.346 ----- ----- ----- 0.517 RESID 19 (V): ----- -0.095 ----- ----- ----- 0.309 RESID 20 (D): ----- 0.036 ----- ----- ----- -0.424 RESID 21 (K): ----- -0.641 ----- ----- ----- 0.095 RESID 22 (Q): ----- 0.263 ----- ----- ----- -0.878 RESID 23 (C): ----- 0.340 ----- ----- ----- 1.223 RESID 24 (I): ----- 0.698 ----- ----- ----- 1.315 RESID 25 (K): ----- -0.321 ----- ----- ----- 0.995 RESID 26 (K): ----- -0.141 ----- ----- ----- 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: 0.357 ppm Count: 27 Average Difference: -0.019 +/- 0.364 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: 0.761 ppm Count: 23 Average Difference: -0.450 +/- 0.628 ppm