For BMRB entry 26049: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.417 -0.084 RESID 2 (R): H 8.831 8.831 8.140 0.691 RESID 3 (Q): HA 4.335 4.335 4.170 0.165 RESID 3 (Q): H 8.614 8.614 8.771 -0.157 RESID 4 (I): HA 4.129 4.129 3.475 0.654 RESID 4 (I): H 8.353 8.353 7.867 0.486 RESID 5 (K): HA 4.266 4.266 4.536 -0.270 RESID 5 (K): H 8.429 8.429 8.058 0.371 RESID 6 (I): HA 4.106 4.106 4.403 -0.297 RESID 6 (I): H 8.162 8.162 7.901 0.261 RESID 7 (W): HA 4.604 4.604 4.434 0.170 RESID 7 (W): H 8.277 8.277 8.285 -0.008 RESID 8 (F): HA 4.475 4.475 4.224 0.251 RESID 8 (F): H 8.088 8.088 7.563 0.525 RESID 9 (Q): HA 4.104 4.104 3.785 0.319 RESID 9 (Q): H 8.258 8.258 8.151 0.107 RESID 10 (N): HA 4.603 4.603 4.573 0.030 RESID 10 (N): H 8.449 8.449 7.820 0.629 RESID 11 (R): HA 4.257 4.257 4.419 -0.162 RESID 11 (R): H 8.347 8.347 7.808 0.539 RESID 12 (R): HA 4.392 4.392 4.460 -0.068 RESID 12 (R): H 8.300 8.300 7.923 0.377 RESID 13 (M): HA 4.403 4.403 4.098 0.305 RESID 13 (M): H 8.297 8.297 7.713 0.584 RESID 14 (K): HA 4.251 4.251 4.116 0.135 RESID 14 (K): H 7.231 7.231 7.801 -0.570 RESID 15 (W): HA 4.659 4.659 4.453 0.206 RESID 15 (W): H 8.174 8.174 8.630 -0.456 RESID 16 (K): HA 4.234 4.234 4.461 -0.227 RESID 16 (K): H 8.045 8.045 7.692 0.353 N HA C CA CB H RESID 3 (Q): ----- 0.165 ----- ----- ----- -0.157 RESID 4 (I): ----- 0.654 ----- ----- ----- 0.486 RESID 5 (K): ----- -0.270 ----- ----- ----- 0.371 RESID 6 (I): ----- -0.297 ----- ----- ----- 0.261 RESID 7 (W): ----- 0.170 ----- ----- ----- -0.008 RESID 8 (F): ----- 0.251 ----- ----- ----- 0.525 RESID 9 (Q): ----- 0.319 ----- ----- ----- 0.107 RESID 10 (N): ----- 0.030 ----- ----- ----- 0.629 RESID 11 (R): ----- -0.162 ----- ----- ----- 0.539 RESID 12 (R): ----- -0.068 ----- ----- ----- 0.377 RESID 13 (M): ----- 0.305 ----- ----- ----- 0.584 RESID 14 (K): ----- 0.135 ----- ----- ----- -0.570 RESID 15 (W): ----- 0.206 ----- ----- ----- -0.456 RESID 16 (K): ----- -0.227 ----- ----- ----- 0.353 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 15 Average Difference: -0.075 +/- 0.263 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: 0.451 ppm Count: 15 Average Difference: -0.249 +/- 0.390 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.493 -0.160 RESID 2 (R): H 8.831 8.831 8.078 0.753 RESID 3 (Q): HA 4.335 4.335 4.167 0.168 RESID 3 (Q): H 8.614 8.614 8.761 -0.147 RESID 4 (I): HA 4.129 4.129 3.455 0.674 RESID 4 (I): H 8.353 8.353 7.856 0.497 RESID 5 (K): HA 4.266 4.266 4.527 -0.261 RESID 5 (K): H 8.429 8.429 8.035 0.394 RESID 6 (I): HA 4.106 4.106 4.401 -0.295 RESID 6 (I): H 8.162 8.162 7.971 0.191 RESID 7 (W): HA 4.604 4.604 4.472 0.132 RESID 7 (W): H 8.277 8.277 8.333 -0.056 RESID 8 (F): HA 4.475 4.475 4.327 0.148 RESID 8 (F): H 8.088 8.088 7.621 0.467 RESID 9 (Q): HA 4.104 4.104 3.808 0.296 RESID 9 (Q): H 8.258 8.258 8.074 0.184 RESID 10 (N): HA 4.603 4.603 4.587 0.016 RESID 10 (N): H 8.449 8.449 7.759 0.690 RESID 11 (R): HA 4.257 4.257 4.346 -0.089 RESID 11 (R): H 8.347 8.347 7.718 0.629 RESID 12 (R): HA 4.392 4.392 4.513 -0.121 RESID 12 (R): H 8.300 8.300 7.995 0.305 RESID 13 (M): HA 4.403 4.403 4.070 0.333 RESID 13 (M): H 8.297 8.297 7.877 0.420 RESID 14 (K): HA 4.251 4.251 4.089 0.162 RESID 14 (K): H 7.231 7.231 7.782 -0.551 RESID 15 (W): HA 4.659 4.659 4.402 0.257 RESID 15 (W): H 8.174 8.174 8.637 -0.463 RESID 16 (K): HA 4.234 4.234 4.464 -0.230 RESID 16 (K): H 8.045 8.045 7.731 0.314 N HA C CA CB H RESID 3 (Q): ----- 0.168 ----- ----- ----- -0.147 RESID 4 (I): ----- 0.674 ----- ----- ----- 0.497 RESID 5 (K): ----- -0.261 ----- ----- ----- 0.394 RESID 6 (I): ----- -0.295 ----- ----- ----- 0.191 RESID 7 (W): ----- 0.132 ----- ----- ----- -0.056 RESID 8 (F): ----- 0.148 ----- ----- ----- 0.467 RESID 9 (Q): ----- 0.296 ----- ----- ----- 0.184 RESID 10 (N): ----- 0.016 ----- ----- ----- 0.690 RESID 11 (R): ----- -0.089 ----- ----- ----- 0.629 RESID 12 (R): ----- -0.121 ----- ----- ----- 0.305 RESID 13 (M): ----- 0.333 ----- ----- ----- 0.420 RESID 14 (K): ----- 0.162 ----- ----- ----- -0.551 RESID 15 (W): ----- 0.257 ----- ----- ----- -0.463 RESID 16 (K): ----- -0.230 ----- ----- ----- 0.314 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: 15 Average Difference: -0.069 +/- 0.267 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: 0.450 ppm Count: 15 Average Difference: -0.242 +/- 0.393 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.384 -0.051 RESID 2 (R): H 8.831 8.831 8.156 0.675 RESID 3 (Q): HA 4.335 4.335 4.169 0.166 RESID 3 (Q): H 8.614 8.614 8.767 -0.153 RESID 4 (I): HA 4.129 4.129 3.463 0.666 RESID 4 (I): H 8.353 8.353 7.859 0.494 RESID 5 (K): HA 4.266 4.266 4.533 -0.267 RESID 5 (K): H 8.429 8.429 8.038 0.391 RESID 6 (I): HA 4.106 4.106 4.348 -0.242 RESID 6 (I): H 8.162 8.162 7.977 0.185 RESID 7 (W): HA 4.604 4.604 4.419 0.185 RESID 7 (W): H 8.277 8.277 8.260 0.017 RESID 8 (F): HA 4.475 4.475 4.267 0.208 RESID 8 (F): H 8.088 8.088 7.583 0.505 RESID 9 (Q): HA 4.104 4.104 3.831 0.273 RESID 9 (Q): H 8.258 8.258 8.025 0.233 RESID 10 (N): HA 4.603 4.603 4.600 0.003 RESID 10 (N): H 8.449 8.449 7.775 0.674 RESID 11 (R): HA 4.257 4.257 4.429 -0.172 RESID 11 (R): H 8.347 8.347 7.773 0.574 RESID 12 (R): HA 4.392 4.392 4.552 -0.160 RESID 12 (R): H 8.300 8.300 7.951 0.349 RESID 13 (M): HA 4.403 4.403 4.118 0.285 RESID 13 (M): H 8.297 8.297 7.680 0.617 RESID 14 (K): HA 4.251 4.251 4.049 0.202 RESID 14 (K): H 7.231 7.231 7.823 -0.592 RESID 15 (W): HA 4.659 4.659 4.406 0.253 RESID 15 (W): H 8.174 8.174 8.557 -0.383 RESID 16 (K): HA 4.234 4.234 4.477 -0.243 RESID 16 (K): H 8.045 8.045 7.722 0.323 N HA C CA CB H RESID 3 (Q): ----- 0.166 ----- ----- ----- -0.153 RESID 4 (I): ----- 0.666 ----- ----- ----- 0.494 RESID 5 (K): ----- -0.267 ----- ----- ----- 0.391 RESID 6 (I): ----- -0.242 ----- ----- ----- 0.185 RESID 7 (W): ----- 0.185 ----- ----- ----- 0.017 RESID 8 (F): ----- 0.208 ----- ----- ----- 0.505 RESID 9 (Q): ----- 0.273 ----- ----- ----- 0.233 RESID 10 (N): ----- 0.003 ----- ----- ----- 0.674 RESID 11 (R): ----- -0.172 ----- ----- ----- 0.574 RESID 12 (R): ----- -0.160 ----- ----- ----- 0.349 RESID 13 (M): ----- 0.285 ----- ----- ----- 0.617 RESID 14 (K): ----- 0.202 ----- ----- ----- -0.592 RESID 15 (W): ----- 0.253 ----- ----- ----- -0.383 RESID 16 (K): ----- -0.243 ----- ----- ----- 0.323 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 15 Average Difference: -0.074 +/- 0.264 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: 0.455 ppm Count: 15 Average Difference: -0.261 +/- 0.386 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.535 -0.202 RESID 2 (R): H 8.831 8.831 8.093 0.738 RESID 3 (Q): HA 4.335 4.335 4.157 0.178 RESID 3 (Q): H 8.614 8.614 8.681 -0.067 RESID 4 (I): HA 4.129 4.129 3.322 0.807 RESID 4 (I): H 8.353 8.353 7.783 0.570 RESID 5 (K): HA 4.266 4.266 4.526 -0.260 RESID 5 (K): H 8.429 8.429 8.008 0.421 RESID 6 (I): HA 4.106 4.106 4.324 -0.218 RESID 6 (I): H 8.162 8.162 8.267 -0.105 RESID 7 (W): HA 4.604 4.604 4.465 0.139 RESID 7 (W): H 8.277 8.277 8.111 0.166 RESID 8 (F): HA 4.475 4.475 4.233 0.242 RESID 8 (F): H 8.088 8.088 7.551 0.537 RESID 9 (Q): HA 4.104 4.104 3.825 0.279 RESID 9 (Q): H 8.258 8.258 8.098 0.160 RESID 10 (N): HA 4.603 4.603 4.573 0.030 RESID 10 (N): H 8.449 8.449 7.645 0.804 RESID 11 (R): HA 4.257 4.257 4.450 -0.193 RESID 11 (R): H 8.347 8.347 7.734 0.613 RESID 12 (R): HA 4.392 4.392 4.446 -0.054 RESID 12 (R): H 8.300 8.300 7.896 0.404 RESID 13 (M): HA 4.403 4.403 4.074 0.329 RESID 13 (M): H 8.297 8.297 7.625 0.672 RESID 14 (K): HA 4.251 4.251 4.099 0.152 RESID 14 (K): H 7.231 7.231 8.025 -0.794 RESID 15 (W): HA 4.659 4.659 4.468 0.191 RESID 15 (W): H 8.174 8.174 8.364 -0.190 RESID 16 (K): HA 4.234 4.234 4.475 -0.241 RESID 16 (K): H 8.045 8.045 7.660 0.385 N HA C CA CB H RESID 3 (Q): ----- 0.178 ----- ----- ----- -0.067 RESID 4 (I): ----- 0.807 ----- ----- ----- 0.570 RESID 5 (K): ----- -0.260 ----- ----- ----- 0.421 RESID 6 (I): ----- -0.218 ----- ----- ----- -0.105 RESID 7 (W): ----- 0.139 ----- ----- ----- 0.166 RESID 8 (F): ----- 0.242 ----- ----- ----- 0.537 RESID 9 (Q): ----- 0.279 ----- ----- ----- 0.160 RESID 10 (N): ----- 0.030 ----- ----- ----- 0.804 RESID 11 (R): ----- -0.193 ----- ----- ----- 0.613 RESID 12 (R): ----- -0.054 ----- ----- ----- 0.404 RESID 13 (M): ----- 0.329 ----- ----- ----- 0.672 RESID 14 (K): ----- 0.152 ----- ----- ----- -0.794 RESID 15 (W): ----- 0.191 ----- ----- ----- -0.190 RESID 16 (K): ----- -0.241 ----- ----- ----- 0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 15 Average Difference: -0.079 +/- 0.289 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: 0.507 ppm Count: 15 Average Difference: -0.287 +/- 0.432 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.538 -0.205 RESID 2 (R): H 8.831 8.831 8.122 0.709 RESID 3 (Q): HA 4.335 4.335 4.132 0.203 RESID 3 (Q): H 8.614 8.614 8.688 -0.075 RESID 4 (I): HA 4.129 4.129 3.311 0.818 RESID 4 (I): H 8.353 8.353 7.773 0.580 RESID 5 (K): HA 4.266 4.266 4.511 -0.245 RESID 5 (K): H 8.429 8.429 7.957 0.472 RESID 6 (I): HA 4.106 4.106 4.519 -0.413 RESID 6 (I): H 8.162 8.162 8.125 0.037 RESID 7 (W): HA 4.604 4.604 4.486 0.118 RESID 7 (W): H 8.277 8.277 8.357 -0.080 RESID 8 (F): HA 4.475 4.475 4.457 0.018 RESID 8 (F): H 8.088 8.088 7.636 0.452 RESID 9 (Q): HA 4.104 4.104 3.799 0.305 RESID 9 (Q): H 8.258 8.258 7.983 0.275 RESID 10 (N): HA 4.603 4.603 4.577 0.026 RESID 10 (N): H 8.449 8.449 7.815 0.634 RESID 11 (R): HA 4.257 4.257 4.338 -0.081 RESID 11 (R): H 8.347 8.347 7.719 0.628 RESID 12 (R): HA 4.392 4.392 4.504 -0.112 RESID 12 (R): H 8.300 8.300 7.957 0.343 RESID 13 (M): HA 4.403 4.403 4.090 0.313 RESID 13 (M): H 8.297 8.297 7.879 0.418 RESID 14 (K): HA 4.251 4.251 4.118 0.133 RESID 14 (K): H 7.231 7.231 7.806 -0.575 RESID 15 (W): HA 4.659 4.659 4.417 0.242 RESID 15 (W): H 8.174 8.174 8.589 -0.415 RESID 16 (K): HA 4.234 4.234 4.453 -0.219 RESID 16 (K): H 8.045 8.045 7.717 0.328 N HA C CA CB H RESID 3 (Q): ----- 0.203 ----- ----- ----- -0.075 RESID 4 (I): ----- 0.818 ----- ----- ----- 0.580 RESID 5 (K): ----- -0.245 ----- ----- ----- 0.472 RESID 6 (I): ----- -0.413 ----- ----- ----- 0.037 RESID 7 (W): ----- 0.118 ----- ----- ----- -0.080 RESID 8 (F): ----- 0.018 ----- ----- ----- 0.452 RESID 9 (Q): ----- 0.305 ----- ----- ----- 0.275 RESID 10 (N): ----- 0.026 ----- ----- ----- 0.634 RESID 11 (R): ----- -0.081 ----- ----- ----- 0.628 RESID 12 (R): ----- -0.112 ----- ----- ----- 0.343 RESID 13 (M): ----- 0.313 ----- ----- ----- 0.418 RESID 14 (K): ----- 0.133 ----- ----- ----- -0.575 RESID 15 (W): ----- 0.242 ----- ----- ----- -0.415 RESID 16 (K): ----- -0.219 ----- ----- ----- 0.328 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 15 Average Difference: -0.060 +/- 0.302 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: 0.451 ppm Count: 15 Average Difference: -0.249 +/- 0.390 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.503 -0.170 RESID 2 (R): H 8.831 8.831 8.054 0.777 RESID 3 (Q): HA 4.335 4.335 4.164 0.171 RESID 3 (Q): H 8.614 8.614 8.684 -0.070 RESID 4 (I): HA 4.129 4.129 3.327 0.802 RESID 4 (I): H 8.353 8.353 7.784 0.569 RESID 5 (K): HA 4.266 4.266 4.519 -0.253 RESID 5 (K): H 8.429 8.429 8.010 0.419 RESID 6 (I): HA 4.106 4.106 4.340 -0.234 RESID 6 (I): H 8.162 8.162 8.275 -0.113 RESID 7 (W): HA 4.604 4.604 4.565 0.039 RESID 7 (W): H 8.277 8.277 8.190 0.087 RESID 8 (F): HA 4.475 4.475 4.220 0.255 RESID 8 (F): H 8.088 8.088 7.546 0.542 RESID 9 (Q): HA 4.104 4.104 3.887 0.217 RESID 9 (Q): H 8.258 8.258 8.129 0.129 RESID 10 (N): HA 4.603 4.603 4.638 -0.035 RESID 10 (N): H 8.449 8.449 7.710 0.739 RESID 11 (R): HA 4.257 4.257 4.511 -0.254 RESID 11 (R): H 8.347 8.347 7.799 0.548 RESID 12 (R): HA 4.392 4.392 4.678 -0.286 RESID 12 (R): H 8.300 8.300 7.990 0.310 RESID 13 (M): HA 4.403 4.403 4.391 0.012 RESID 13 (M): H 8.297 8.297 7.800 0.497 RESID 14 (K): HA 4.251 4.251 4.101 0.150 RESID 14 (K): H 7.231 7.231 7.935 -0.704 RESID 15 (W): HA 4.659 4.659 4.437 0.222 RESID 15 (W): H 8.174 8.174 8.818 -0.644 RESID 16 (K): HA 4.234 4.234 3.592 0.642 RESID 16 (K): H 8.045 8.045 7.344 0.701 N HA C CA CB H RESID 3 (Q): ----- 0.171 ----- ----- ----- -0.070 RESID 4 (I): ----- 0.802 ----- ----- ----- 0.569 RESID 5 (K): ----- -0.253 ----- ----- ----- 0.419 RESID 6 (I): ----- -0.234 ----- ----- ----- -0.113 RESID 7 (W): ----- 0.039 ----- ----- ----- 0.087 RESID 8 (F): ----- 0.255 ----- ----- ----- 0.542 RESID 9 (Q): ----- 0.217 ----- ----- ----- 0.129 RESID 10 (N): ----- -0.035 ----- ----- ----- 0.739 RESID 11 (R): ----- -0.254 ----- ----- ----- 0.548 RESID 12 (R): ----- -0.286 ----- ----- ----- 0.310 RESID 13 (M): ----- 0.012 ----- ----- ----- 0.497 RESID 14 (K): ----- 0.150 ----- ----- ----- -0.704 RESID 15 (W): ----- 0.222 ----- ----- ----- -0.644 RESID 16 (K): ----- 0.642 ----- ----- ----- 0.701 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: 15 Average Difference: -0.085 +/- 0.323 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: 0.518 ppm Count: 15 Average Difference: -0.253 +/- 0.469 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.524 -0.191 RESID 2 (R): H 8.831 8.831 8.068 0.763 RESID 3 (Q): HA 4.335 4.335 4.163 0.172 RESID 3 (Q): H 8.614 8.614 8.684 -0.070 RESID 4 (I): HA 4.129 4.129 3.321 0.808 RESID 4 (I): H 8.353 8.353 7.783 0.570 RESID 5 (K): HA 4.266 4.266 4.523 -0.257 RESID 5 (K): H 8.429 8.429 8.010 0.419 RESID 6 (I): HA 4.106 4.106 4.342 -0.236 RESID 6 (I): H 8.162 8.162 8.272 -0.110 RESID 7 (W): HA 4.604 4.604 4.557 0.047 RESID 7 (W): H 8.277 8.277 8.312 -0.035 RESID 8 (F): HA 4.475 4.475 4.335 0.140 RESID 8 (F): H 8.088 8.088 7.610 0.478 RESID 9 (Q): HA 4.104 4.104 3.868 0.236 RESID 9 (Q): H 8.258 8.258 8.193 0.065 RESID 10 (N): HA 4.603 4.603 4.608 -0.005 RESID 10 (N): H 8.449 8.449 7.713 0.736 RESID 11 (R): HA 4.257 4.257 4.348 -0.091 RESID 11 (R): H 8.347 8.347 8.090 0.257 RESID 12 (R): HA 4.392 4.392 4.716 -0.324 RESID 12 (R): H 8.300 8.300 8.112 0.188 RESID 13 (M): HA 4.403 4.403 4.396 0.007 RESID 13 (M): H 8.297 8.297 7.760 0.537 RESID 14 (K): HA 4.251 4.251 4.107 0.144 RESID 14 (K): H 7.231 7.231 7.943 -0.712 RESID 15 (W): HA 4.659 4.659 4.447 0.212 RESID 15 (W): H 8.174 8.174 8.762 -0.588 RESID 16 (K): HA 4.234 4.234 3.590 0.644 RESID 16 (K): H 8.045 8.045 7.340 0.705 N HA C CA CB H RESID 3 (Q): ----- 0.172 ----- ----- ----- -0.070 RESID 4 (I): ----- 0.808 ----- ----- ----- 0.570 RESID 5 (K): ----- -0.257 ----- ----- ----- 0.419 RESID 6 (I): ----- -0.236 ----- ----- ----- -0.110 RESID 7 (W): ----- 0.047 ----- ----- ----- -0.035 RESID 8 (F): ----- 0.140 ----- ----- ----- 0.478 RESID 9 (Q): ----- 0.236 ----- ----- ----- 0.065 RESID 10 (N): ----- -0.005 ----- ----- ----- 0.736 RESID 11 (R): ----- -0.091 ----- ----- ----- 0.257 RESID 12 (R): ----- -0.324 ----- ----- ----- 0.188 RESID 13 (M): ----- 0.007 ----- ----- ----- 0.537 RESID 14 (K): ----- 0.144 ----- ----- ----- -0.712 RESID 15 (W): ----- 0.212 ----- ----- ----- -0.588 RESID 16 (K): ----- 0.644 ----- ----- ----- 0.705 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 15 Average Difference: -0.087 +/- 0.316 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: 0.491 ppm Count: 15 Average Difference: -0.214 +/- 0.457 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.542 -0.209 RESID 2 (R): H 8.831 8.831 8.078 0.753 RESID 3 (Q): HA 4.335 4.335 4.161 0.174 RESID 3 (Q): H 8.614 8.614 8.684 -0.070 RESID 4 (I): HA 4.129 4.129 3.337 0.792 RESID 4 (I): H 8.353 8.353 7.788 0.565 RESID 5 (K): HA 4.266 4.266 4.532 -0.266 RESID 5 (K): H 8.429 8.429 8.015 0.414 RESID 6 (I): HA 4.106 4.106 4.331 -0.225 RESID 6 (I): H 8.162 8.162 8.274 -0.112 RESID 7 (W): HA 4.604 4.604 4.553 0.051 RESID 7 (W): H 8.277 8.277 8.326 -0.049 RESID 8 (F): HA 4.475 4.475 4.399 0.076 RESID 8 (F): H 8.088 8.088 7.582 0.506 RESID 9 (Q): HA 4.104 4.104 3.865 0.239 RESID 9 (Q): H 8.258 8.258 8.000 0.258 RESID 10 (N): HA 4.603 4.603 4.579 0.024 RESID 10 (N): H 8.449 8.449 7.677 0.772 RESID 11 (R): HA 4.257 4.257 4.400 -0.143 RESID 11 (R): H 8.347 8.347 7.808 0.539 RESID 12 (R): HA 4.392 4.392 4.564 -0.172 RESID 12 (R): H 8.300 8.300 8.218 0.082 RESID 13 (M): HA 4.403 4.403 4.100 0.303 RESID 13 (M): H 8.297 8.297 7.847 0.450 RESID 14 (K): HA 4.251 4.251 4.105 0.146 RESID 14 (K): H 7.231 7.231 7.940 -0.709 RESID 15 (W): HA 4.659 4.659 4.413 0.246 RESID 15 (W): H 8.174 8.174 8.692 -0.518 RESID 16 (K): HA 4.234 4.234 4.564 -0.330 RESID 16 (K): H 8.045 8.045 7.771 0.274 N HA C CA CB H RESID 3 (Q): ----- 0.174 ----- ----- ----- -0.070 RESID 4 (I): ----- 0.792 ----- ----- ----- 0.565 RESID 5 (K): ----- -0.266 ----- ----- ----- 0.414 RESID 6 (I): ----- -0.225 ----- ----- ----- -0.112 RESID 7 (W): ----- 0.051 ----- ----- ----- -0.049 RESID 8 (F): ----- 0.076 ----- ----- ----- 0.506 RESID 9 (Q): ----- 0.239 ----- ----- ----- 0.258 RESID 10 (N): ----- 0.024 ----- ----- ----- 0.772 RESID 11 (R): ----- -0.143 ----- ----- ----- 0.539 RESID 12 (R): ----- -0.172 ----- ----- ----- 0.082 RESID 13 (M): ----- 0.303 ----- ----- ----- 0.450 RESID 14 (K): ----- 0.146 ----- ----- ----- -0.709 RESID 15 (W): ----- 0.246 ----- ----- ----- -0.518 RESID 16 (K): ----- -0.330 ----- ----- ----- 0.274 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 15 Average Difference: -0.047 +/- 0.291 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: 0.472 ppm Count: 15 Average Difference: -0.210 +/- 0.437 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.472 -0.139 RESID 2 (R): H 8.831 8.831 8.043 0.788 RESID 3 (Q): HA 4.335 4.335 4.167 0.168 RESID 3 (Q): H 8.614 8.614 8.798 -0.184 RESID 4 (I): HA 4.129 4.129 3.504 0.625 RESID 4 (I): H 8.353 8.353 7.885 0.468 RESID 5 (K): HA 4.266 4.266 4.545 -0.279 RESID 5 (K): H 8.429 8.429 8.096 0.333 RESID 6 (I): HA 4.106 4.106 4.413 -0.307 RESID 6 (I): H 8.162 8.162 7.892 0.270 RESID 7 (W): HA 4.604 4.604 4.473 0.131 RESID 7 (W): H 8.277 8.277 8.484 -0.207 RESID 8 (F): HA 4.475 4.475 4.385 0.090 RESID 8 (F): H 8.088 8.088 7.653 0.435 RESID 9 (Q): HA 4.104 4.104 3.879 0.225 RESID 9 (Q): H 8.258 8.258 8.143 0.115 RESID 10 (N): HA 4.603 4.603 4.627 -0.024 RESID 10 (N): H 8.449 8.449 7.812 0.637 RESID 11 (R): HA 4.257 4.257 4.364 -0.107 RESID 11 (R): H 8.347 8.347 8.088 0.259 RESID 12 (R): HA 4.392 4.392 4.733 -0.341 RESID 12 (R): H 8.300 8.300 8.127 0.173 RESID 13 (M): HA 4.403 4.403 4.394 0.009 RESID 13 (M): H 8.297 8.297 7.772 0.525 RESID 14 (K): HA 4.251 4.251 4.116 0.135 RESID 14 (K): H 7.231 7.231 8.003 -0.772 RESID 15 (W): HA 4.659 4.659 4.509 0.150 RESID 15 (W): H 8.174 8.174 8.857 -0.683 RESID 16 (K): HA 4.234 4.234 3.588 0.646 RESID 16 (K): H 8.045 8.045 7.311 0.734 N HA C CA CB H RESID 3 (Q): ----- 0.168 ----- ----- ----- -0.184 RESID 4 (I): ----- 0.625 ----- ----- ----- 0.468 RESID 5 (K): ----- -0.279 ----- ----- ----- 0.333 RESID 6 (I): ----- -0.307 ----- ----- ----- 0.270 RESID 7 (W): ----- 0.131 ----- ----- ----- -0.207 RESID 8 (F): ----- 0.090 ----- ----- ----- 0.435 RESID 9 (Q): ----- 0.225 ----- ----- ----- 0.115 RESID 10 (N): ----- -0.024 ----- ----- ----- 0.637 RESID 11 (R): ----- -0.107 ----- ----- ----- 0.259 RESID 12 (R): ----- -0.341 ----- ----- ----- 0.173 RESID 13 (M): ----- 0.009 ----- ----- ----- 0.525 RESID 14 (K): ----- 0.135 ----- ----- ----- -0.772 RESID 15 (W): ----- 0.150 ----- ----- ----- -0.683 RESID 16 (K): ----- 0.646 ----- ----- ----- 0.734 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 15 Average Difference: -0.065 +/- 0.294 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: 0.495 ppm Count: 15 Average Difference: -0.193 +/- 0.472 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.524 -0.191 RESID 2 (R): H 8.831 8.831 8.096 0.735 RESID 3 (Q): HA 4.335 4.335 4.162 0.173 RESID 3 (Q): H 8.614 8.614 8.730 -0.116 RESID 4 (I): HA 4.129 4.129 3.308 0.821 RESID 4 (I): H 8.353 8.353 7.786 0.567 RESID 5 (K): HA 4.266 4.266 4.519 -0.253 RESID 5 (K): H 8.429 8.429 7.962 0.467 RESID 6 (I): HA 4.106 4.106 4.530 -0.424 RESID 6 (I): H 8.162 8.162 8.095 0.067 RESID 7 (W): HA 4.604 4.604 4.461 0.143 RESID 7 (W): H 8.277 8.277 8.167 0.110 RESID 8 (F): HA 4.475 4.475 4.382 0.093 RESID 8 (F): H 8.088 8.088 7.599 0.489 RESID 9 (Q): HA 4.104 4.104 3.845 0.259 RESID 9 (Q): H 8.258 8.258 8.007 0.252 RESID 10 (N): HA 4.603 4.603 4.642 -0.039 RESID 10 (N): H 8.449 8.449 7.893 0.556 RESID 11 (R): HA 4.257 4.257 4.366 -0.109 RESID 11 (R): H 8.347 8.347 7.870 0.477 RESID 12 (R): HA 4.392 4.392 4.630 -0.238 RESID 12 (R): H 8.300 8.300 8.177 0.123 RESID 13 (M): HA 4.403 4.403 4.386 0.017 RESID 13 (M): H 8.297 8.297 7.976 0.321 RESID 14 (K): HA 4.251 4.251 4.096 0.155 RESID 14 (K): H 7.231 7.231 8.075 -0.844 RESID 15 (W): HA 4.659 4.659 4.439 0.220 RESID 15 (W): H 8.174 8.174 8.780 -0.606 RESID 16 (K): HA 4.234 4.234 3.568 0.666 RESID 16 (K): H 8.045 8.045 7.322 0.723 N HA C CA CB H RESID 3 (Q): ----- 0.173 ----- ----- ----- -0.116 RESID 4 (I): ----- 0.821 ----- ----- ----- 0.567 RESID 5 (K): ----- -0.253 ----- ----- ----- 0.467 RESID 6 (I): ----- -0.424 ----- ----- ----- 0.067 RESID 7 (W): ----- 0.143 ----- ----- ----- 0.110 RESID 8 (F): ----- 0.093 ----- ----- ----- 0.489 RESID 9 (Q): ----- 0.259 ----- ----- ----- 0.252 RESID 10 (N): ----- -0.039 ----- ----- ----- 0.556 RESID 11 (R): ----- -0.109 ----- ----- ----- 0.477 RESID 12 (R): ----- -0.238 ----- ----- ----- 0.123 RESID 13 (M): ----- 0.017 ----- ----- ----- 0.321 RESID 14 (K): ----- 0.155 ----- ----- ----- -0.844 RESID 15 (W): ----- 0.220 ----- ----- ----- -0.606 RESID 16 (K): ----- 0.666 ----- ----- ----- 0.723 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 15 Average Difference: -0.086 +/- 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: 0.495 ppm Count: 15 Average Difference: -0.221 +/- 0.458 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.530 -0.197 RESID 2 (R): H 8.831 8.831 8.106 0.725 RESID 3 (Q): HA 4.335 4.335 4.153 0.182 RESID 3 (Q): H 8.614 8.614 8.765 -0.151 RESID 4 (I): HA 4.129 4.129 3.344 0.785 RESID 4 (I): H 8.353 8.353 7.783 0.570 RESID 5 (K): HA 4.266 4.266 4.531 -0.265 RESID 5 (K): H 8.429 8.429 8.066 0.363 RESID 6 (I): HA 4.106 4.106 4.344 -0.238 RESID 6 (I): H 8.162 8.162 8.137 0.025 RESID 7 (W): HA 4.604 4.604 4.463 0.141 RESID 7 (W): H 8.277 8.277 8.178 0.099 RESID 8 (F): HA 4.475 4.475 4.322 0.153 RESID 8 (F): H 8.088 8.088 7.590 0.498 RESID 9 (Q): HA 4.104 4.104 3.899 0.205 RESID 9 (Q): H 8.258 8.258 8.080 0.178 RESID 10 (N): HA 4.603 4.603 4.639 -0.036 RESID 10 (N): H 8.449 8.449 7.712 0.737 RESID 11 (R): HA 4.257 4.257 4.358 -0.101 RESID 11 (R): H 8.347 8.347 8.006 0.341 RESID 12 (R): HA 4.392 4.392 4.737 -0.345 RESID 12 (R): H 8.300 8.300 8.129 0.171 RESID 13 (M): HA 4.403 4.403 4.408 -0.005 RESID 13 (M): H 8.297 8.297 7.858 0.439 RESID 14 (K): HA 4.251 4.251 4.101 0.150 RESID 14 (K): H 7.231 7.231 7.936 -0.705 RESID 15 (W): HA 4.659 4.659 4.503 0.156 RESID 15 (W): H 8.174 8.174 8.829 -0.655 RESID 16 (K): HA 4.234 4.234 3.547 0.687 RESID 16 (K): H 8.045 8.045 7.362 0.683 N HA C CA CB H RESID 3 (Q): ----- 0.182 ----- ----- ----- -0.151 RESID 4 (I): ----- 0.785 ----- ----- ----- 0.570 RESID 5 (K): ----- -0.265 ----- ----- ----- 0.363 RESID 6 (I): ----- -0.238 ----- ----- ----- 0.025 RESID 7 (W): ----- 0.141 ----- ----- ----- 0.099 RESID 8 (F): ----- 0.153 ----- ----- ----- 0.498 RESID 9 (Q): ----- 0.205 ----- ----- ----- 0.178 RESID 10 (N): ----- -0.036 ----- ----- ----- 0.737 RESID 11 (R): ----- -0.101 ----- ----- ----- 0.341 RESID 12 (R): ----- -0.345 ----- ----- ----- 0.171 RESID 13 (M): ----- -0.005 ----- ----- ----- 0.439 RESID 14 (K): ----- 0.150 ----- ----- ----- -0.705 RESID 15 (W): ----- 0.156 ----- ----- ----- -0.655 RESID 16 (K): ----- 0.687 ----- ----- ----- 0.683 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 15 Average Difference: -0.085 +/- 0.321 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: 0.488 ppm Count: 15 Average Difference: -0.221 +/- 0.450 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.459 -0.126 RESID 2 (R): H 8.831 8.831 8.063 0.768 RESID 3 (Q): HA 4.335 4.335 4.161 0.174 RESID 3 (Q): H 8.614 8.614 8.737 -0.123 RESID 4 (I): HA 4.129 4.129 3.360 0.769 RESID 4 (I): H 8.353 8.353 7.797 0.556 RESID 5 (K): HA 4.266 4.266 4.537 -0.271 RESID 5 (K): H 8.429 8.429 7.989 0.440 RESID 6 (I): HA 4.106 4.106 4.486 -0.380 RESID 6 (I): H 8.162 8.162 8.230 -0.068 RESID 7 (W): HA 4.604 4.604 4.478 0.126 RESID 7 (W): H 8.277 8.277 8.245 0.032 RESID 8 (F): HA 4.475 4.475 4.225 0.250 RESID 8 (F): H 8.088 8.088 7.542 0.546 RESID 9 (Q): HA 4.104 4.104 3.957 0.147 RESID 9 (Q): H 8.258 8.258 7.882 0.376 RESID 10 (N): HA 4.603 4.603 4.569 0.034 RESID 10 (N): H 8.449 8.449 7.910 0.539 RESID 11 (R): HA 4.257 4.257 4.444 -0.187 RESID 11 (R): H 8.347 8.347 7.307 1.040 RESID 12 (R): HA 4.392 4.392 4.628 -0.236 RESID 12 (R): H 8.300 8.300 7.691 0.609 RESID 13 (M): HA 4.403 4.403 4.187 0.216 RESID 13 (M): H 8.297 8.297 7.699 0.598 RESID 14 (K): HA 4.251 4.251 4.071 0.180 RESID 14 (K): H 7.231 7.231 7.881 -0.650 RESID 15 (W): HA 4.659 4.659 4.461 0.198 RESID 15 (W): H 8.174 8.174 8.526 -0.352 RESID 16 (K): HA 4.234 4.234 4.328 -0.094 RESID 16 (K): H 8.045 8.045 7.772 0.273 N HA C CA CB H RESID 3 (Q): ----- 0.174 ----- ----- ----- -0.123 RESID 4 (I): ----- 0.769 ----- ----- ----- 0.556 RESID 5 (K): ----- -0.271 ----- ----- ----- 0.440 RESID 6 (I): ----- -0.380 ----- ----- ----- -0.068 RESID 7 (W): ----- 0.126 ----- ----- ----- 0.032 RESID 8 (F): ----- 0.250 ----- ----- ----- 0.546 RESID 9 (Q): ----- 0.147 ----- ----- ----- 0.376 RESID 10 (N): ----- 0.034 ----- ----- ----- 0.539 RESID 11 (R): ----- -0.187 ----- ----- ----- 1.040 RESID 12 (R): ----- -0.236 ----- ----- ----- 0.609 RESID 13 (M): ----- 0.216 ----- ----- ----- 0.598 RESID 14 (K): ----- 0.180 ----- ----- ----- -0.650 RESID 15 (W): ----- 0.198 ----- ----- ----- -0.352 RESID 16 (K): ----- -0.094 ----- ----- ----- 0.273 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: 15 Average Difference: -0.053 +/- 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: 0.534 ppm Count: 15 Average Difference: -0.306 +/- 0.453 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.522 -0.189 RESID 2 (R): H 8.831 8.831 8.087 0.744 RESID 3 (Q): HA 4.335 4.335 4.159 0.176 RESID 3 (Q): H 8.614 8.614 8.733 -0.119 RESID 4 (I): HA 4.129 4.129 3.333 0.796 RESID 4 (I): H 8.353 8.353 7.785 0.568 RESID 5 (K): HA 4.266 4.266 4.506 -0.240 RESID 5 (K): H 8.429 8.429 7.965 0.464 RESID 6 (I): HA 4.106 4.106 4.462 -0.356 RESID 6 (I): H 8.162 8.162 8.191 -0.029 RESID 7 (W): HA 4.604 4.604 4.424 0.180 RESID 7 (W): H 8.277 8.277 8.127 0.150 RESID 8 (F): HA 4.475 4.475 4.237 0.238 RESID 8 (F): H 8.088 8.088 7.545 0.543 RESID 9 (Q): HA 4.104 4.104 3.946 0.158 RESID 9 (Q): H 8.258 8.258 7.906 0.352 RESID 10 (N): HA 4.603 4.603 4.622 -0.019 RESID 10 (N): H 8.449 8.449 8.063 0.386 RESID 11 (R): HA 4.257 4.257 4.556 -0.299 RESID 11 (R): H 8.347 8.347 7.446 0.901 RESID 12 (R): HA 4.392 4.392 4.734 -0.342 RESID 12 (R): H 8.300 8.300 7.770 0.530 RESID 13 (M): HA 4.403 4.403 4.180 0.223 RESID 13 (M): H 8.297 8.297 7.717 0.580 RESID 14 (K): HA 4.251 4.251 4.048 0.203 RESID 14 (K): H 7.231 7.231 7.792 -0.561 RESID 15 (W): HA 4.659 4.659 4.380 0.279 RESID 15 (W): H 8.174 8.174 8.564 -0.390 RESID 16 (K): HA 4.234 4.234 4.196 0.038 RESID 16 (K): H 8.045 8.045 7.742 0.303 N HA C CA CB H RESID 3 (Q): ----- 0.176 ----- ----- ----- -0.119 RESID 4 (I): ----- 0.796 ----- ----- ----- 0.568 RESID 5 (K): ----- -0.240 ----- ----- ----- 0.464 RESID 6 (I): ----- -0.356 ----- ----- ----- -0.029 RESID 7 (W): ----- 0.180 ----- ----- ----- 0.150 RESID 8 (F): ----- 0.238 ----- ----- ----- 0.543 RESID 9 (Q): ----- 0.158 ----- ----- ----- 0.352 RESID 10 (N): ----- -0.019 ----- ----- ----- 0.386 RESID 11 (R): ----- -0.299 ----- ----- ----- 0.901 RESID 12 (R): ----- -0.342 ----- ----- ----- 0.530 RESID 13 (M): ----- 0.223 ----- ----- ----- 0.580 RESID 14 (K): ----- 0.203 ----- ----- ----- -0.561 RESID 15 (W): ----- 0.279 ----- ----- ----- -0.390 RESID 16 (K): ----- 0.038 ----- ----- ----- 0.303 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 15 Average Difference: -0.057 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 15 Average Difference: -0.295 +/- 0.412 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.467 -0.134 RESID 2 (R): H 8.831 8.831 8.022 0.809 RESID 3 (Q): HA 4.335 4.335 4.155 0.180 RESID 3 (Q): H 8.614 8.614 8.731 -0.117 RESID 4 (I): HA 4.129 4.129 3.337 0.792 RESID 4 (I): H 8.353 8.353 7.788 0.565 RESID 5 (K): HA 4.266 4.266 4.498 -0.232 RESID 5 (K): H 8.429 8.429 7.935 0.494 RESID 6 (I): HA 4.106 4.106 4.597 -0.491 RESID 6 (I): H 8.162 8.162 8.066 0.096 RESID 7 (W): HA 4.604 4.604 4.451 0.153 RESID 7 (W): H 8.277 8.277 8.336 -0.059 RESID 8 (F): HA 4.475 4.475 4.473 0.002 RESID 8 (F): H 8.088 8.088 7.694 0.394 RESID 9 (Q): HA 4.104 4.104 3.781 0.323 RESID 9 (Q): H 8.258 8.258 8.051 0.207 RESID 10 (N): HA 4.603 4.603 4.527 0.076 RESID 10 (N): H 8.449 8.449 7.834 0.615 RESID 11 (R): HA 4.257 4.257 4.401 -0.144 RESID 11 (R): H 8.347 8.347 7.890 0.457 RESID 12 (R): HA 4.392 4.392 4.501 -0.109 RESID 12 (R): H 8.300 8.300 7.663 0.637 RESID 13 (M): HA 4.403 4.403 4.108 0.295 RESID 13 (M): H 8.297 8.297 7.739 0.558 RESID 14 (K): HA 4.251 4.251 4.252 -0.001 RESID 14 (K): H 7.231 7.231 7.788 -0.557 RESID 15 (W): HA 4.659 4.659 4.460 0.199 RESID 15 (W): H 8.174 8.174 8.596 -0.422 RESID 16 (K): HA 4.234 4.234 4.494 -0.260 RESID 16 (K): H 8.045 8.045 7.717 0.328 N HA C CA CB H RESID 3 (Q): ----- 0.180 ----- ----- ----- -0.117 RESID 4 (I): ----- 0.792 ----- ----- ----- 0.565 RESID 5 (K): ----- -0.232 ----- ----- ----- 0.494 RESID 6 (I): ----- -0.491 ----- ----- ----- 0.096 RESID 7 (W): ----- 0.153 ----- ----- ----- -0.059 RESID 8 (F): ----- 0.002 ----- ----- ----- 0.394 RESID 9 (Q): ----- 0.323 ----- ----- ----- 0.207 RESID 10 (N): ----- 0.076 ----- ----- ----- 0.615 RESID 11 (R): ----- -0.144 ----- ----- ----- 0.457 RESID 12 (R): ----- -0.109 ----- ----- ----- 0.637 RESID 13 (M): ----- 0.295 ----- ----- ----- 0.558 RESID 14 (K): ----- -0.001 ----- ----- ----- -0.557 RESID 15 (W): ----- 0.199 ----- ----- ----- -0.422 RESID 16 (K): ----- -0.260 ----- ----- ----- 0.328 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 15 Average Difference: -0.043 +/- 0.305 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: 0.472 ppm Count: 15 Average Difference: -0.267 +/- 0.403 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.470 -0.137 RESID 2 (R): H 8.831 8.831 7.992 0.839 RESID 3 (Q): HA 4.335 4.335 4.151 0.184 RESID 3 (Q): H 8.614 8.614 8.724 -0.110 RESID 4 (I): HA 4.129 4.129 3.300 0.829 RESID 4 (I): H 8.353 8.353 7.776 0.577 RESID 5 (K): HA 4.266 4.266 4.504 -0.238 RESID 5 (K): H 8.429 8.429 7.972 0.457 RESID 6 (I): HA 4.106 4.106 4.344 -0.238 RESID 6 (I): H 8.162 8.162 8.181 -0.019 RESID 7 (W): HA 4.604 4.604 4.536 0.068 RESID 7 (W): H 8.277 8.277 8.241 0.036 RESID 8 (F): HA 4.475 4.475 4.263 0.212 RESID 8 (F): H 8.088 8.088 7.577 0.511 RESID 9 (Q): HA 4.104 4.104 3.817 0.287 RESID 9 (Q): H 8.258 8.258 8.054 0.204 RESID 10 (N): HA 4.603 4.603 4.546 0.057 RESID 10 (N): H 8.449 8.449 7.738 0.711 RESID 11 (R): HA 4.257 4.257 4.427 -0.170 RESID 11 (R): H 8.347 8.347 7.881 0.466 RESID 12 (R): HA 4.392 4.392 4.500 -0.108 RESID 12 (R): H 8.300 8.300 8.106 0.194 RESID 13 (M): HA 4.403 4.403 4.115 0.288 RESID 13 (M): H 8.297 8.297 7.729 0.568 RESID 14 (K): HA 4.251 4.251 4.146 0.105 RESID 14 (K): H 7.231 7.231 7.945 -0.714 RESID 15 (W): HA 4.659 4.659 4.426 0.233 RESID 15 (W): H 8.174 8.174 8.663 -0.489 RESID 16 (K): HA 4.234 4.234 4.576 -0.342 RESID 16 (K): H 8.045 8.045 7.728 0.317 N HA C CA CB H RESID 3 (Q): ----- 0.184 ----- ----- ----- -0.110 RESID 4 (I): ----- 0.829 ----- ----- ----- 0.577 RESID 5 (K): ----- -0.238 ----- ----- ----- 0.457 RESID 6 (I): ----- -0.238 ----- ----- ----- -0.019 RESID 7 (W): ----- 0.068 ----- ----- ----- 0.036 RESID 8 (F): ----- 0.212 ----- ----- ----- 0.511 RESID 9 (Q): ----- 0.287 ----- ----- ----- 0.204 RESID 10 (N): ----- 0.057 ----- ----- ----- 0.711 RESID 11 (R): ----- -0.170 ----- ----- ----- 0.466 RESID 12 (R): ----- -0.108 ----- ----- ----- 0.194 RESID 13 (M): ----- 0.288 ----- ----- ----- 0.568 RESID 14 (K): ----- 0.105 ----- ----- ----- -0.714 RESID 15 (W): ----- 0.233 ----- ----- ----- -0.489 RESID 16 (K): ----- -0.342 ----- ----- ----- 0.317 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 15 Average Difference: -0.069 +/- 0.296 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: 0.483 ppm Count: 15 Average Difference: -0.236 +/- 0.436 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.377 -0.044 RESID 2 (R): H 8.831 8.831 8.160 0.671 RESID 3 (Q): HA 4.335 4.335 4.150 0.185 RESID 3 (Q): H 8.614 8.614 8.734 -0.120 RESID 4 (I): HA 4.129 4.129 3.407 0.722 RESID 4 (I): H 8.353 8.353 7.839 0.514 RESID 5 (K): HA 4.266 4.266 4.505 -0.239 RESID 5 (K): H 8.429 8.429 8.032 0.397 RESID 6 (I): HA 4.106 4.106 4.727 -0.621 RESID 6 (I): H 8.162 8.162 7.868 0.294 RESID 7 (W): HA 4.604 4.604 4.490 0.114 RESID 7 (W): H 8.277 8.277 8.247 0.030 RESID 8 (F): HA 4.475 4.475 4.381 0.094 RESID 8 (F): H 8.088 8.088 7.611 0.477 RESID 9 (Q): HA 4.104 4.104 3.851 0.253 RESID 9 (Q): H 8.258 8.258 8.049 0.209 RESID 10 (N): HA 4.603 4.603 4.630 -0.027 RESID 10 (N): H 8.449 8.449 7.922 0.527 RESID 11 (R): HA 4.257 4.257 4.385 -0.128 RESID 11 (R): H 8.347 8.347 7.920 0.427 RESID 12 (R): HA 4.392 4.392 4.656 -0.264 RESID 12 (R): H 8.300 8.300 8.216 0.084 RESID 13 (M): HA 4.403 4.403 4.406 -0.003 RESID 13 (M): H 8.297 8.297 7.954 0.343 RESID 14 (K): HA 4.251 4.251 4.139 0.112 RESID 14 (K): H 7.231 7.231 8.056 -0.825 RESID 15 (W): HA 4.659 4.659 4.438 0.221 RESID 15 (W): H 8.174 8.174 8.851 -0.677 RESID 16 (K): HA 4.234 4.234 3.516 0.718 RESID 16 (K): H 8.045 8.045 7.156 0.889 N HA C CA CB H RESID 3 (Q): ----- 0.185 ----- ----- ----- -0.120 RESID 4 (I): ----- 0.722 ----- ----- ----- 0.514 RESID 5 (K): ----- -0.239 ----- ----- ----- 0.397 RESID 6 (I): ----- -0.621 ----- ----- ----- 0.294 RESID 7 (W): ----- 0.114 ----- ----- ----- 0.030 RESID 8 (F): ----- 0.094 ----- ----- ----- 0.477 RESID 9 (Q): ----- 0.253 ----- ----- ----- 0.209 RESID 10 (N): ----- -0.027 ----- ----- ----- 0.527 RESID 11 (R): ----- -0.128 ----- ----- ----- 0.427 RESID 12 (R): ----- -0.264 ----- ----- ----- 0.084 RESID 13 (M): ----- -0.003 ----- ----- ----- 0.343 RESID 14 (K): ----- 0.112 ----- ----- ----- -0.825 RESID 15 (W): ----- 0.221 ----- ----- ----- -0.677 RESID 16 (K): ----- 0.718 ----- ----- ----- 0.889 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: 15 Average Difference: -0.073 +/- 0.345 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: 0.501 ppm Count: 15 Average Difference: -0.216 +/- 0.467 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.460 -0.127 RESID 2 (R): H 8.831 8.831 8.180 0.651 RESID 3 (Q): HA 4.335 4.335 4.037 0.298 RESID 3 (Q): H 8.614 8.614 8.688 -0.074 RESID 4 (I): HA 4.129 4.129 3.363 0.766 RESID 4 (I): H 8.353 8.353 7.787 0.566 RESID 5 (K): HA 4.266 4.266 4.538 -0.272 RESID 5 (K): H 8.429 8.429 7.989 0.440 RESID 6 (I): HA 4.106 4.106 4.444 -0.338 RESID 6 (I): H 8.162 8.162 8.228 -0.066 RESID 7 (W): HA 4.604 4.604 4.492 0.112 RESID 7 (W): H 8.277 8.277 8.269 0.008 RESID 8 (F): HA 4.475 4.475 4.223 0.252 RESID 8 (F): H 8.088 8.088 7.571 0.517 RESID 9 (Q): HA 4.104 4.104 3.955 0.149 RESID 9 (Q): H 8.258 8.258 7.910 0.348 RESID 10 (N): HA 4.603 4.603 4.626 -0.023 RESID 10 (N): H 8.449 8.449 8.004 0.445 RESID 11 (R): HA 4.257 4.257 4.527 -0.270 RESID 11 (R): H 8.347 8.347 7.390 0.957 RESID 12 (R): HA 4.392 4.392 4.684 -0.292 RESID 12 (R): H 8.300 8.300 7.722 0.578 RESID 13 (M): HA 4.403 4.403 4.437 -0.034 RESID 13 (M): H 8.297 8.297 7.736 0.561 RESID 14 (K): HA 4.251 4.251 4.161 0.090 RESID 14 (K): H 7.231 7.231 7.885 -0.654 RESID 15 (W): HA 4.659 4.659 4.417 0.242 RESID 15 (W): H 8.174 8.174 8.825 -0.651 RESID 16 (K): HA 4.234 4.234 3.428 0.806 RESID 16 (K): H 8.045 8.045 7.103 0.942 N HA C CA CB H RESID 3 (Q): ----- 0.298 ----- ----- ----- -0.074 RESID 4 (I): ----- 0.766 ----- ----- ----- 0.566 RESID 5 (K): ----- -0.272 ----- ----- ----- 0.440 RESID 6 (I): ----- -0.338 ----- ----- ----- -0.066 RESID 7 (W): ----- 0.112 ----- ----- ----- 0.008 RESID 8 (F): ----- 0.252 ----- ----- ----- 0.517 RESID 9 (Q): ----- 0.149 ----- ----- ----- 0.348 RESID 10 (N): ----- -0.023 ----- ----- ----- 0.445 RESID 11 (R): ----- -0.270 ----- ----- ----- 0.957 RESID 12 (R): ----- -0.292 ----- ----- ----- 0.578 RESID 13 (M): ----- -0.034 ----- ----- ----- 0.561 RESID 14 (K): ----- 0.090 ----- ----- ----- -0.654 RESID 15 (W): ----- 0.242 ----- ----- ----- -0.651 RESID 16 (K): ----- 0.806 ----- ----- ----- 0.942 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: 15 Average Difference: -0.091 +/- 0.352 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: 0.568 ppm Count: 15 Average Difference: -0.304 +/- 0.496 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.412 -0.079 RESID 2 (R): H 8.831 8.831 8.083 0.748 RESID 3 (Q): HA 4.335 4.335 4.128 0.207 RESID 3 (Q): H 8.614 8.614 8.640 -0.026 RESID 4 (I): HA 4.129 4.129 3.294 0.835 RESID 4 (I): H 8.353 8.353 7.758 0.595 RESID 5 (K): HA 4.266 4.266 4.505 -0.239 RESID 5 (K): H 8.429 8.429 8.003 0.426 RESID 6 (I): HA 4.106 4.106 4.330 -0.224 RESID 6 (I): H 8.162 8.162 8.363 -0.201 RESID 7 (W): HA 4.604 4.604 4.621 -0.017 RESID 7 (W): H 8.277 8.277 8.197 0.080 RESID 8 (F): HA 4.475 4.475 4.264 0.211 RESID 8 (F): H 8.088 8.088 7.535 0.553 RESID 9 (Q): HA 4.104 4.104 3.832 0.272 RESID 9 (Q): H 8.258 8.258 8.069 0.189 RESID 10 (N): HA 4.603 4.603 4.570 0.033 RESID 10 (N): H 8.449 8.449 7.743 0.706 RESID 11 (R): HA 4.257 4.257 4.475 -0.218 RESID 11 (R): H 8.347 8.347 7.737 0.610 RESID 12 (R): HA 4.392 4.392 4.521 -0.129 RESID 12 (R): H 8.300 8.300 7.639 0.661 RESID 13 (M): HA 4.403 4.403 4.096 0.307 RESID 13 (M): H 8.297 8.297 7.719 0.578 RESID 14 (K): HA 4.251 4.251 4.111 0.140 RESID 14 (K): H 7.231 7.231 7.813 -0.582 RESID 15 (W): HA 4.659 4.659 4.441 0.218 RESID 15 (W): H 8.174 8.174 8.639 -0.465 RESID 16 (K): HA 4.234 4.234 4.460 -0.226 RESID 16 (K): H 8.045 8.045 7.696 0.349 N HA C CA CB H RESID 3 (Q): ----- 0.207 ----- ----- ----- -0.026 RESID 4 (I): ----- 0.835 ----- ----- ----- 0.595 RESID 5 (K): ----- -0.239 ----- ----- ----- 0.426 RESID 6 (I): ----- -0.224 ----- ----- ----- -0.201 RESID 7 (W): ----- -0.017 ----- ----- ----- 0.080 RESID 8 (F): ----- 0.211 ----- ----- ----- 0.553 RESID 9 (Q): ----- 0.272 ----- ----- ----- 0.189 RESID 10 (N): ----- 0.033 ----- ----- ----- 0.706 RESID 11 (R): ----- -0.218 ----- ----- ----- 0.610 RESID 12 (R): ----- -0.129 ----- ----- ----- 0.661 RESID 13 (M): ----- 0.307 ----- ----- ----- 0.578 RESID 14 (K): ----- 0.140 ----- ----- ----- -0.582 RESID 15 (W): ----- 0.218 ----- ----- ----- -0.465 RESID 16 (K): ----- -0.226 ----- ----- ----- 0.349 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 15 Average Difference: -0.073 +/- 0.289 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: 0.504 ppm Count: 15 Average Difference: -0.282 +/- 0.432 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.470 -0.137 RESID 2 (R): H 8.831 8.831 8.140 0.691 RESID 3 (Q): HA 4.335 4.335 4.146 0.189 RESID 3 (Q): H 8.614 8.614 8.651 -0.037 RESID 4 (I): HA 4.129 4.129 3.327 0.802 RESID 4 (I): H 8.353 8.353 7.774 0.579 RESID 5 (K): HA 4.266 4.266 4.527 -0.261 RESID 5 (K): H 8.429 8.429 8.015 0.414 RESID 6 (I): HA 4.106 4.106 4.348 -0.242 RESID 6 (I): H 8.162 8.162 8.282 -0.120 RESID 7 (W): HA 4.604 4.604 4.585 0.019 RESID 7 (W): H 8.277 8.277 8.341 -0.064 RESID 8 (F): HA 4.475 4.475 4.452 0.023 RESID 8 (F): H 8.088 8.088 7.616 0.472 RESID 9 (Q): HA 4.104 4.104 3.929 0.175 RESID 9 (Q): H 8.258 8.258 8.027 0.231 RESID 10 (N): HA 4.603 4.603 4.634 -0.031 RESID 10 (N): H 8.449 8.449 7.708 0.741 RESID 11 (R): HA 4.257 4.257 4.350 -0.093 RESID 11 (R): H 8.347 8.347 7.840 0.507 RESID 12 (R): HA 4.392 4.392 4.667 -0.275 RESID 12 (R): H 8.300 8.300 8.254 0.046 RESID 13 (M): HA 4.403 4.403 4.423 -0.020 RESID 13 (M): H 8.297 8.297 8.013 0.284 RESID 14 (K): HA 4.251 4.251 4.063 0.188 RESID 14 (K): H 7.231 7.231 8.066 -0.835 RESID 15 (W): HA 4.659 4.659 4.443 0.216 RESID 15 (W): H 8.174 8.174 8.833 -0.659 RESID 16 (K): HA 4.234 4.234 3.325 0.909 RESID 16 (K): H 8.045 8.045 7.050 0.995 N HA C CA CB H RESID 3 (Q): ----- 0.189 ----- ----- ----- -0.037 RESID 4 (I): ----- 0.802 ----- ----- ----- 0.579 RESID 5 (K): ----- -0.261 ----- ----- ----- 0.414 RESID 6 (I): ----- -0.242 ----- ----- ----- -0.120 RESID 7 (W): ----- 0.019 ----- ----- ----- -0.064 RESID 8 (F): ----- 0.023 ----- ----- ----- 0.472 RESID 9 (Q): ----- 0.175 ----- ----- ----- 0.231 RESID 10 (N): ----- -0.031 ----- ----- ----- 0.741 RESID 11 (R): ----- -0.093 ----- ----- ----- 0.507 RESID 12 (R): ----- -0.275 ----- ----- ----- 0.046 RESID 13 (M): ----- -0.020 ----- ----- ----- 0.284 RESID 14 (K): ----- 0.188 ----- ----- ----- -0.835 RESID 15 (W): ----- 0.216 ----- ----- ----- -0.659 RESID 16 (K): ----- 0.909 ----- ----- ----- 0.995 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 15 Average Difference: -0.097 +/- 0.349 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: 0.535 ppm Count: 15 Average Difference: -0.216 +/- 0.506 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.333 4.333 4.526 -0.193 RESID 2 (R): H 8.831 8.831 8.084 0.747 RESID 3 (Q): HA 4.335 4.335 4.162 0.173 RESID 3 (Q): H 8.614 8.614 8.732 -0.118 RESID 4 (I): HA 4.129 4.129 3.320 0.809 RESID 4 (I): H 8.353 8.353 7.782 0.571 RESID 5 (K): HA 4.266 4.266 4.479 -0.213 RESID 5 (K): H 8.429 8.429 7.931 0.498 RESID 6 (I): HA 4.106 4.106 4.523 -0.417 RESID 6 (I): H 8.162 8.162 8.134 0.028 RESID 7 (W): HA 4.604 4.604 4.490 0.114 RESID 7 (W): H 8.277 8.277 8.351 -0.074 RESID 8 (F): HA 4.475 4.475 4.479 -0.004 RESID 8 (F): H 8.088 8.088 7.715 0.373 RESID 9 (Q): HA 4.104 4.104 3.851 0.253 RESID 9 (Q): H 8.258 8.258 8.076 0.182 RESID 10 (N): HA 4.603 4.603 4.639 -0.036 RESID 10 (N): H 8.449 8.449 8.008 0.441 RESID 11 (R): HA 4.257 4.257 4.425 -0.168 RESID 11 (R): H 8.347 8.347 8.099 0.248 RESID 12 (R): HA 4.392 4.392 4.763 -0.371 RESID 12 (R): H 8.300 8.300 8.228 0.072 RESID 13 (M): HA 4.403 4.403 4.453 -0.050 RESID 13 (M): H 8.297 8.297 7.813 0.484 RESID 14 (K): HA 4.251 4.251 4.080 0.172 RESID 14 (K): H 7.231 7.231 8.022 -0.791 RESID 15 (W): HA 4.659 4.659 4.394 0.265 RESID 15 (W): H 8.174 8.174 8.812 -0.638 RESID 16 (K): HA 4.234 4.234 3.536 0.698 RESID 16 (K): H 8.045 8.045 7.318 0.727 N HA C CA CB H RESID 3 (Q): ----- 0.173 ----- ----- ----- -0.118 RESID 4 (I): ----- 0.809 ----- ----- ----- 0.571 RESID 5 (K): ----- -0.213 ----- ----- ----- 0.498 RESID 6 (I): ----- -0.417 ----- ----- ----- 0.028 RESID 7 (W): ----- 0.114 ----- ----- ----- -0.074 RESID 8 (F): ----- -0.004 ----- ----- ----- 0.373 RESID 9 (Q): ----- 0.253 ----- ----- ----- 0.182 RESID 10 (N): ----- -0.036 ----- ----- ----- 0.441 RESID 11 (R): ----- -0.168 ----- ----- ----- 0.248 RESID 12 (R): ----- -0.371 ----- ----- ----- 0.072 RESID 13 (M): ----- -0.050 ----- ----- ----- 0.484 RESID 14 (K): ----- 0.172 ----- ----- ----- -0.791 RESID 15 (W): ----- 0.265 ----- ----- ----- -0.638 RESID 16 (K): ----- 0.698 ----- ----- ----- 0.727 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 15 Average Difference: -0.069 +/- 0.349 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: 0.475 ppm Count: 15 Average Difference: -0.183 +/- 0.453 ppm