For BMRB entry 17765: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.615 -0.053 RESID 2 (A): H 8.617 8.617 8.416 0.201 RESID 3 (T): HA 4.394 4.394 4.322 0.072 RESID 3 (T): H 8.142 8.142 7.730 0.412 RESID 4 (T): HA 4.615 4.615 4.655 -0.040 RESID 4 (T): H 8.659 8.659 8.374 0.285 RESID 5 (I): HA 3.832 3.832 4.100 -0.268 RESID 5 (I): H 8.634 8.634 9.118 -0.484 RESID 6 (G): H 8.828 8.828 7.874 0.954 RESID 7 (P): HA 4.254 4.254 4.351 -0.097 RESID 8 (N): HA 4.846 4.846 4.719 0.127 RESID 8 (N): H 8.536 8.536 8.509 0.027 RESID 9 (T): HA 3.758 3.758 4.167 -0.409 RESID 9 (T): H 7.559 7.559 7.670 -0.111 RESID 10 (C): HA 4.897 4.897 4.784 0.113 RESID 10 (C): H 8.554 8.554 8.386 0.168 RESID 11 (S): HA 4.441 4.441 4.884 -0.443 RESID 11 (S): H 8.488 8.488 8.626 -0.138 RESID 12 (I): HA 4.126 4.126 3.958 0.168 RESID 12 (I): H 7.392 7.392 7.805 -0.413 RESID 13 (D): HA 4.361 4.361 4.302 0.059 RESID 13 (D): H 8.694 8.694 7.926 0.768 RESID 14 (D): HA 4.373 4.373 4.146 0.227 RESID 14 (D): H 8.640 8.640 8.166 0.474 RESID 15 (Y): HA 4.639 4.639 5.009 -0.370 RESID 15 (Y): H 7.970 7.970 7.736 0.234 RESID 16 (K): HA 4.794 4.794 5.037 -0.243 RESID 16 (K): H 8.655 8.655 9.288 -0.633 RESID 17 (P): HA 5.205 5.205 4.521 0.684 RESID 18 (Y): HA 4.653 4.653 4.840 -0.187 RESID 18 (Y): H 9.475 9.475 9.185 0.290 RESID 19 (C): HA 5.358 5.358 5.030 0.328 RESID 19 (C): H 9.004 9.004 9.085 -0.081 RESID 20 (C): HA 5.597 5.597 4.620 0.977 RESID 20 (C): H 9.838 9.838 8.931 0.907 RESID 21 (Q): HA 4.620 4.620 4.372 0.248 RESID 21 (Q): H 8.900 8.900 8.683 0.217 RESID 22 (S): HA 4.461 4.461 4.297 0.164 RESID 22 (S): H 8.529 8.529 8.108 0.421 RESID 23 (M): HA 4.632 4.632 4.667 -0.035 RESID 23 (M): H 8.566 8.566 8.176 0.390 RESID 24 (S): HA 4.254 4.254 4.334 -0.080 RESID 24 (S): H 8.534 8.534 8.408 0.126 RESID 25 (G): H 8.729 8.729 8.659 0.070 RESID 26 (S): HA 4.575 4.575 4.723 -0.148 RESID 26 (S): H 7.873 7.873 8.180 -0.307 RESID 27 (A): HA 4.487 4.487 4.246 0.241 RESID 27 (A): H 8.435 8.435 8.337 0.098 RESID 28 (S): HA 4.650 4.650 4.550 0.100 RESID 28 (S): H 8.134 8.134 7.539 0.595 RESID 29 (L): HA 4.635 4.635 4.488 0.147 RESID 29 (L): H 8.763 8.763 8.109 0.654 RESID 30 (G): H 8.580 8.580 8.607 -0.027 RESID 31 (C): HA 5.662 5.662 4.824 0.838 RESID 31 (C): H 8.786 8.786 8.456 0.330 RESID 32 (V): HA 4.724 4.724 4.301 0.423 RESID 32 (V): H 8.361 8.361 8.298 0.063 RESID 33 (V): HA 3.370 3.370 3.709 -0.339 RESID 33 (V): H 8.635 8.635 8.540 0.095 RESID 34 (G): H 8.088 8.088 8.555 -0.467 RESID 35 (V): HA 3.925 3.925 4.015 -0.090 RESID 35 (V): H 7.785 7.785 7.964 -0.179 RESID 36 (I): HA 3.360 3.360 4.034 -0.674 RESID 36 (I): H 8.614 8.614 8.629 -0.015 RESID 37 (G): H 9.037 9.037 9.069 -0.032 RESID 38 (S): HA 4.495 4.495 4.570 -0.075 RESID 38 (S): H 8.150 8.150 8.154 -0.004 RESID 39 (Q): HA 4.825 4.825 5.146 -0.321 RESID 39 (Q): H 8.429 8.429 8.434 -0.005 RESID 40 (C): HA 4.987 4.987 4.863 0.124 RESID 40 (C): H 8.974 8.974 8.570 0.404 RESID 41 (G): H 9.375 9.375 8.848 0.527 RESID 42 (A): HA 4.658 4.658 4.430 0.228 RESID 42 (A): H 7.131 7.131 7.798 -0.667 RESID 43 (S): HA 4.748 4.748 4.516 0.232 RESID 43 (S): H 8.325 8.325 8.160 0.165 RESID 44 (V): HA 4.652 4.652 4.501 0.151 RESID 44 (V): H 8.784 8.784 8.109 0.675 RESID 45 (K): HA 4.821 4.821 4.643 0.178 RESID 45 (K): H 9.015 9.015 9.203 -0.188 RESID 46 (C): HA 5.493 5.493 5.187 0.306 RESID 46 (C): H 8.943 8.943 8.787 0.156 RESID 47 (C): HA 5.677 5.677 4.915 0.762 RESID 47 (C): H 9.513 9.513 8.548 0.965 RESID 48 (K): HA 4.020 4.020 4.650 -0.630 RESID 48 (K): H 8.226 8.226 8.956 -0.730 RESID 49 (D): HA 4.570 4.570 4.881 -0.311 RESID 49 (D): H 8.375 8.375 8.334 0.041 RESID 50 (D): HA 4.719 4.719 4.348 0.371 RESID 50 (D): H 8.306 8.306 8.457 -0.151 RESID 51 (V): HA 4.196 4.196 4.259 -0.063 RESID 51 (V): H 7.790 7.790 7.909 -0.119 RESID 52 (T): HA 4.322 4.322 4.467 -0.145 RESID 52 (T): H 8.194 8.194 8.632 -0.438 RESID 53 (N): HA 4.777 4.777 4.854 -0.077 RESID 53 (N): H 8.364 8.364 7.926 0.438 RESID 54 (T): HA 4.340 4.340 4.042 0.298 RESID 54 (T): H 8.201 8.201 8.767 -0.566 RESID 55 (G): H 8.354 8.354 8.263 0.091 RESID 56 (N): HA 4.729 4.729 4.731 -0.002 RESID 56 (N): H 8.397 8.397 8.644 -0.247 RESID 57 (S): HA 4.485 4.485 4.468 0.017 RESID 57 (S): H 8.205 8.205 8.098 0.107 RESID 58 (G): H 8.144 8.144 8.024 0.120 RESID 59 (L): HA 4.485 4.485 4.454 0.031 RESID 59 (L): H 8.460 8.460 7.956 0.504 RESID 60 (I): HA 4.794 4.794 4.176 0.618 RESID 60 (I): H 8.195 8.195 8.199 -0.004 RESID 61 (I): HA 4.151 4.151 4.091 0.060 RESID 61 (I): H 8.802 8.802 7.611 1.191 RESID 62 (N): HA 4.617 4.617 4.506 0.111 RESID 62 (N): H 8.607 8.607 9.506 -0.899 RESID 63 (A): HA 3.772 3.772 3.862 -0.090 RESID 63 (A): H 8.735 8.735 8.335 0.400 RESID 64 (A): HA 4.211 4.211 4.451 -0.240 RESID 64 (A): H 8.354 8.354 8.218 0.136 RESID 65 (N): HA 4.849 4.849 4.971 -0.122 RESID 65 (N): H 8.151 8.151 8.437 -0.286 RESID 66 (C): HA 5.624 5.624 5.004 0.620 RESID 66 (C): H 7.698 7.698 7.802 -0.104 RESID 67 (V): HA 4.248 4.248 3.986 0.262 RESID 67 (V): H 8.742 8.742 8.145 0.597 N HA C CA CB H RESID 3 (T): ----- 0.072 ----- ----- ----- 0.412 RESID 4 (T): ----- -0.040 ----- ----- ----- 0.285 RESID 5 (I): ----- -0.268 ----- ----- ----- -0.484 RESID 6 (G): ----- ----- ----- ----- ----- 0.954 RESID 7 (P): ----- -0.097 ----- ----- ----- ----- RESID 8 (N): ----- 0.127 ----- ----- ----- 0.027 RESID 9 (T): ----- -0.409 ----- ----- ----- -0.111 RESID 10 (C): ----- 0.113 ----- ----- ----- 0.168 RESID 11 (S): ----- -0.443 ----- ----- ----- -0.138 RESID 12 (I): ----- 0.168 ----- ----- ----- -0.413 RESID 13 (D): ----- 0.059 ----- ----- ----- 0.768 RESID 14 (D): ----- 0.227 ----- ----- ----- 0.474 RESID 15 (Y): ----- -0.370 ----- ----- ----- 0.234 RESID 16 (K): ----- -0.243 ----- ----- ----- -0.633 RESID 17 (P): ----- 0.684 ----- ----- ----- ----- RESID 18 (Y): ----- -0.187 ----- ----- ----- 0.290 RESID 19 (C): ----- 0.328 ----- ----- ----- -0.081 RESID 20 (C): ----- 0.977 ----- ----- ----- 0.907 RESID 21 (Q): ----- 0.248 ----- ----- ----- 0.217 RESID 22 (S): ----- 0.164 ----- ----- ----- 0.421 RESID 23 (M): ----- -0.035 ----- ----- ----- 0.390 RESID 24 (S): ----- -0.080 ----- ----- ----- 0.126 RESID 25 (G): ----- ----- ----- ----- ----- 0.070 RESID 26 (S): ----- -0.148 ----- ----- ----- -0.307 RESID 27 (A): ----- 0.241 ----- ----- ----- 0.098 RESID 28 (S): ----- 0.100 ----- ----- ----- 0.595 RESID 29 (L): ----- 0.147 ----- ----- ----- 0.654 RESID 30 (G): ----- ----- ----- ----- ----- -0.027 RESID 31 (C): ----- 0.838 ----- ----- ----- 0.330 RESID 32 (V): ----- 0.423 ----- ----- ----- 0.063 RESID 33 (V): ----- -0.339 ----- ----- ----- 0.095 RESID 34 (G): ----- ----- ----- ----- ----- -0.467 RESID 35 (V): ----- -0.090 ----- ----- ----- -0.179 RESID 36 (I): ----- -0.674 ----- ----- ----- -0.015 RESID 37 (G): ----- ----- ----- ----- ----- -0.032 RESID 38 (S): ----- -0.075 ----- ----- ----- -0.004 RESID 39 (Q): ----- -0.321 ----- ----- ----- -0.005 RESID 40 (C): ----- 0.124 ----- ----- ----- 0.404 RESID 41 (G): ----- ----- ----- ----- ----- 0.527 RESID 42 (A): ----- 0.228 ----- ----- ----- -0.667 RESID 43 (S): ----- 0.232 ----- ----- ----- 0.165 RESID 44 (V): ----- 0.151 ----- ----- ----- 0.675 RESID 45 (K): ----- 0.178 ----- ----- ----- -0.188 RESID 46 (C): ----- 0.306 ----- ----- ----- 0.156 RESID 47 (C): ----- 0.762 ----- ----- ----- 0.965 RESID 48 (K): ----- -0.630 ----- ----- ----- -0.730 RESID 49 (D): ----- -0.311 ----- ----- ----- 0.041 RESID 50 (D): ----- 0.371 ----- ----- ----- -0.151 RESID 51 (V): ----- -0.063 ----- ----- ----- -0.119 RESID 52 (T): ----- -0.145 ----- ----- ----- -0.438 RESID 53 (N): ----- -0.077 ----- ----- ----- 0.438 RESID 54 (T): ----- 0.298 ----- ----- ----- -0.566 RESID 55 (G): ----- ----- ----- ----- ----- 0.091 RESID 56 (N): ----- -0.002 ----- ----- ----- -0.247 RESID 57 (S): ----- 0.017 ----- ----- ----- 0.107 RESID 58 (G): ----- ----- ----- ----- ----- 0.120 RESID 59 (L): ----- 0.031 ----- ----- ----- 0.504 RESID 60 (I): ----- 0.618 ----- ----- ----- -0.004 RESID 61 (I): ----- 0.060 ----- ----- ----- 1.191 RESID 62 (N): ----- 0.111 ----- ----- ----- -0.899 RESID 63 (A): ----- -0.090 ----- ----- ----- 0.400 RESID 64 (A): ----- -0.240 ----- ----- ----- 0.136 RESID 65 (N): ----- -0.122 ----- ----- ----- -0.286 RESID 66 (C): ----- 0.620 ----- ----- ----- -0.104 RESID 67 (V): ----- 0.262 ----- ----- ----- 0.597 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 74 Average Difference: -0.059 +/- 0.357 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: 0.439 ppm Count: 64 Average Difference: -0.109 +/- 0.429 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.928 -0.366 RESID 2 (A): H 8.617 8.617 8.073 0.544 RESID 3 (T): HA 4.394 4.394 4.453 -0.059 RESID 3 (T): H 8.142 8.142 8.370 -0.228 RESID 4 (T): HA 4.615 4.615 4.860 -0.245 RESID 4 (T): H 8.659 8.659 8.599 0.060 RESID 5 (I): HA 3.832 3.832 4.369 -0.537 RESID 5 (I): H 8.634 8.634 9.119 -0.485 RESID 6 (G): H 8.828 8.828 8.385 0.443 RESID 7 (P): HA 4.254 4.254 4.178 0.076 RESID 8 (N): HA 4.846 4.846 4.802 0.044 RESID 8 (N): H 8.536 8.536 8.304 0.232 RESID 9 (T): HA 3.758 3.758 4.469 -0.711 RESID 9 (T): H 7.559 7.559 7.632 -0.073 RESID 10 (C): HA 4.897 4.897 4.867 0.030 RESID 10 (C): H 8.554 8.554 8.323 0.231 RESID 11 (S): HA 4.441 4.441 4.756 -0.315 RESID 11 (S): H 8.488 8.488 8.754 -0.266 RESID 12 (I): HA 4.126 4.126 4.159 -0.033 RESID 12 (I): H 7.392 7.392 7.960 -0.568 RESID 13 (D): HA 4.361 4.361 4.632 -0.271 RESID 13 (D): H 8.694 8.694 7.792 0.902 RESID 14 (D): HA 4.373 4.373 4.602 -0.229 RESID 14 (D): H 8.640 8.640 8.512 0.128 RESID 15 (Y): HA 4.639 4.639 4.801 -0.162 RESID 15 (Y): H 7.970 7.970 7.756 0.214 RESID 16 (K): HA 4.794 4.794 4.685 0.109 RESID 16 (K): H 8.655 8.655 8.150 0.505 RESID 17 (P): HA 5.205 5.205 4.588 0.617 RESID 18 (Y): HA 4.653 4.653 5.255 -0.602 RESID 18 (Y): H 9.475 9.475 9.362 0.113 RESID 19 (C): HA 5.358 5.358 4.724 0.634 RESID 19 (C): H 9.004 9.004 9.278 -0.274 RESID 20 (C): HA 5.597 5.597 4.658 0.939 RESID 20 (C): H 9.838 9.838 9.209 0.629 RESID 21 (Q): HA 4.620 4.620 4.595 0.025 RESID 21 (Q): H 8.900 8.900 8.163 0.737 RESID 22 (S): HA 4.461 4.461 4.458 0.003 RESID 22 (S): H 8.529 8.529 8.618 -0.089 RESID 23 (M): HA 4.632 4.632 4.786 -0.154 RESID 23 (M): H 8.566 8.566 7.581 0.985 RESID 24 (S): HA 4.254 4.254 4.313 -0.059 RESID 24 (S): H 8.534 8.534 8.652 -0.118 RESID 25 (G): H 8.729 8.729 8.236 0.493 RESID 26 (S): HA 4.575 4.575 4.373 0.202 RESID 26 (S): H 7.873 7.873 7.897 -0.024 RESID 27 (A): HA 4.487 4.487 4.424 0.063 RESID 27 (A): H 8.435 8.435 8.051 0.384 RESID 28 (S): HA 4.650 4.650 4.353 0.297 RESID 28 (S): H 8.134 8.134 7.512 0.622 RESID 29 (L): HA 4.635 4.635 4.396 0.239 RESID 29 (L): H 8.763 8.763 8.371 0.392 RESID 30 (G): H 8.580 8.580 8.111 0.469 RESID 31 (C): HA 5.662 5.662 4.940 0.722 RESID 31 (C): H 8.786 8.786 8.305 0.481 RESID 32 (V): HA 4.724 4.724 5.218 -0.494 RESID 32 (V): H 8.361 8.361 8.442 -0.081 RESID 33 (V): HA 3.370 3.370 3.623 -0.253 RESID 33 (V): H 8.635 8.635 7.838 0.797 RESID 34 (G): H 8.088 8.088 8.219 -0.131 RESID 35 (V): HA 3.925 3.925 3.994 -0.069 RESID 35 (V): H 7.785 7.785 8.187 -0.402 RESID 36 (I): HA 3.360 3.360 3.751 -0.391 RESID 36 (I): H 8.614 8.614 8.441 0.173 RESID 37 (G): H 9.037 9.037 8.996 0.041 RESID 38 (S): HA 4.495 4.495 4.777 -0.282 RESID 38 (S): H 8.150 8.150 7.875 0.275 RESID 39 (Q): HA 4.825 4.825 5.011 -0.186 RESID 39 (Q): H 8.429 8.429 8.466 -0.037 RESID 40 (C): HA 4.987 4.987 4.781 0.206 RESID 40 (C): H 8.974 8.974 9.156 -0.182 RESID 41 (G): H 9.375 9.375 8.918 0.457 RESID 42 (A): HA 4.658 4.658 4.905 -0.247 RESID 42 (A): H 7.131 7.131 7.208 -0.077 RESID 43 (S): HA 4.748 4.748 4.471 0.277 RESID 43 (S): H 8.325 8.325 8.156 0.169 RESID 44 (V): HA 4.652 4.652 4.371 0.281 RESID 44 (V): H 8.784 8.784 7.800 0.984 RESID 45 (K): HA 4.821 4.821 4.657 0.164 RESID 45 (K): H 9.015 9.015 9.148 -0.133 RESID 46 (C): HA 5.493 5.493 5.339 0.154 RESID 46 (C): H 8.943 8.943 8.461 0.482 RESID 47 (C): HA 5.677 5.677 5.476 0.201 RESID 47 (C): H 9.513 9.513 9.345 0.168 RESID 48 (K): HA 4.020 4.020 4.672 -0.652 RESID 48 (K): H 8.226 8.226 8.929 -0.703 RESID 49 (D): HA 4.570 4.570 4.542 0.028 RESID 49 (D): H 8.375 8.375 8.356 0.019 RESID 50 (D): HA 4.719 4.719 4.704 0.015 RESID 50 (D): H 8.306 8.306 8.625 -0.319 RESID 51 (V): HA 4.196 4.196 4.375 -0.179 RESID 51 (V): H 7.790 7.790 8.269 -0.479 RESID 52 (T): HA 4.322 4.322 4.034 0.288 RESID 52 (T): H 8.194 8.194 8.609 -0.415 RESID 53 (N): HA 4.777 4.777 4.829 -0.052 RESID 53 (N): H 8.364 8.364 7.738 0.626 RESID 54 (T): HA 4.340 4.340 4.288 0.052 RESID 54 (T): H 8.201 8.201 8.362 -0.161 RESID 55 (G): H 8.354 8.354 7.929 0.425 RESID 56 (N): HA 4.729 4.729 4.734 -0.005 RESID 56 (N): H 8.397 8.397 7.826 0.571 RESID 57 (S): HA 4.485 4.485 4.658 -0.173 RESID 57 (S): H 8.205 8.205 8.447 -0.242 RESID 58 (G): H 8.144 8.144 8.252 -0.108 RESID 59 (L): HA 4.485 4.485 4.489 -0.004 RESID 59 (L): H 8.460 8.460 8.482 -0.022 RESID 60 (I): HA 4.794 4.794 4.400 0.394 RESID 60 (I): H 8.195 8.195 8.283 -0.088 RESID 61 (I): HA 4.151 4.151 4.209 -0.058 RESID 61 (I): H 8.802 8.802 8.200 0.602 RESID 62 (N): HA 4.617 4.617 4.729 -0.112 RESID 62 (N): H 8.607 8.607 8.783 -0.176 RESID 63 (A): HA 3.772 3.772 3.767 0.005 RESID 63 (A): H 8.735 8.735 8.459 0.276 RESID 64 (A): HA 4.211 4.211 4.031 0.180 RESID 64 (A): H 8.354 8.354 8.180 0.174 RESID 65 (N): HA 4.849 4.849 4.816 0.033 RESID 65 (N): H 8.151 8.151 8.127 0.024 RESID 66 (C): HA 5.624 5.624 4.968 0.656 RESID 66 (C): H 7.698 7.698 7.767 -0.069 RESID 67 (V): HA 4.248 4.248 4.444 -0.196 RESID 67 (V): H 8.742 8.742 8.477 0.265 N HA C CA CB H RESID 3 (T): ----- -0.059 ----- ----- ----- -0.228 RESID 4 (T): ----- -0.245 ----- ----- ----- 0.060 RESID 5 (I): ----- -0.537 ----- ----- ----- -0.485 RESID 6 (G): ----- ----- ----- ----- ----- 0.443 RESID 7 (P): ----- 0.076 ----- ----- ----- ----- RESID 8 (N): ----- 0.044 ----- ----- ----- 0.232 RESID 9 (T): ----- -0.711 ----- ----- ----- -0.073 RESID 10 (C): ----- 0.030 ----- ----- ----- 0.231 RESID 11 (S): ----- -0.315 ----- ----- ----- -0.266 RESID 12 (I): ----- -0.033 ----- ----- ----- -0.568 RESID 13 (D): ----- -0.271 ----- ----- ----- 0.902 RESID 14 (D): ----- -0.229 ----- ----- ----- 0.128 RESID 15 (Y): ----- -0.162 ----- ----- ----- 0.214 RESID 16 (K): ----- 0.109 ----- ----- ----- 0.505 RESID 17 (P): ----- 0.617 ----- ----- ----- ----- RESID 18 (Y): ----- -0.602 ----- ----- ----- 0.113 RESID 19 (C): ----- 0.634 ----- ----- ----- -0.274 RESID 20 (C): ----- 0.939 ----- ----- ----- 0.629 RESID 21 (Q): ----- 0.025 ----- ----- ----- 0.737 RESID 22 (S): ----- 0.003 ----- ----- ----- -0.089 RESID 23 (M): ----- -0.154 ----- ----- ----- 0.985 RESID 24 (S): ----- -0.059 ----- ----- ----- -0.118 RESID 25 (G): ----- ----- ----- ----- ----- 0.493 RESID 26 (S): ----- 0.202 ----- ----- ----- -0.024 RESID 27 (A): ----- 0.063 ----- ----- ----- 0.384 RESID 28 (S): ----- 0.297 ----- ----- ----- 0.622 RESID 29 (L): ----- 0.239 ----- ----- ----- 0.392 RESID 30 (G): ----- ----- ----- ----- ----- 0.469 RESID 31 (C): ----- 0.722 ----- ----- ----- 0.481 RESID 32 (V): ----- -0.494 ----- ----- ----- -0.081 RESID 33 (V): ----- -0.253 ----- ----- ----- 0.797 RESID 34 (G): ----- ----- ----- ----- ----- -0.131 RESID 35 (V): ----- -0.069 ----- ----- ----- -0.402 RESID 36 (I): ----- -0.391 ----- ----- ----- 0.173 RESID 37 (G): ----- ----- ----- ----- ----- 0.041 RESID 38 (S): ----- -0.282 ----- ----- ----- 0.275 RESID 39 (Q): ----- -0.186 ----- ----- ----- -0.037 RESID 40 (C): ----- 0.206 ----- ----- ----- -0.182 RESID 41 (G): ----- ----- ----- ----- ----- 0.457 RESID 42 (A): ----- -0.247 ----- ----- ----- -0.077 RESID 43 (S): ----- 0.277 ----- ----- ----- 0.169 RESID 44 (V): ----- 0.281 ----- ----- ----- 0.984 RESID 45 (K): ----- 0.164 ----- ----- ----- -0.133 RESID 46 (C): ----- 0.154 ----- ----- ----- 0.482 RESID 47 (C): ----- 0.201 ----- ----- ----- 0.168 RESID 48 (K): ----- -0.652 ----- ----- ----- -0.703 RESID 49 (D): ----- 0.028 ----- ----- ----- 0.019 RESID 50 (D): ----- 0.015 ----- ----- ----- -0.319 RESID 51 (V): ----- -0.179 ----- ----- ----- -0.479 RESID 52 (T): ----- 0.288 ----- ----- ----- -0.415 RESID 53 (N): ----- -0.052 ----- ----- ----- 0.626 RESID 54 (T): ----- 0.052 ----- ----- ----- -0.161 RESID 55 (G): ----- ----- ----- ----- ----- 0.425 RESID 56 (N): ----- -0.005 ----- ----- ----- 0.571 RESID 57 (S): ----- -0.173 ----- ----- ----- -0.242 RESID 58 (G): ----- ----- ----- ----- ----- -0.108 RESID 59 (L): ----- -0.004 ----- ----- ----- -0.022 RESID 60 (I): ----- 0.394 ----- ----- ----- -0.088 RESID 61 (I): ----- -0.058 ----- ----- ----- 0.602 RESID 62 (N): ----- -0.112 ----- ----- ----- -0.176 RESID 63 (A): ----- 0.005 ----- ----- ----- 0.276 RESID 64 (A): ----- 0.180 ----- ----- ----- 0.174 RESID 65 (N): ----- 0.033 ----- ----- ----- 0.024 RESID 66 (C): ----- 0.656 ----- ----- ----- -0.069 RESID 67 (V): ----- -0.196 ----- ----- ----- 0.265 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 74 Average Difference: 0.030 +/- 0.363 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: 0.412 ppm Count: 64 Average Difference: -0.143 +/- 0.389 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.536 0.026 RESID 2 (A): H 8.617 8.617 8.283 0.334 RESID 3 (T): HA 4.394 4.394 4.250 0.144 RESID 3 (T): H 8.142 8.142 7.890 0.252 RESID 4 (T): HA 4.615 4.615 4.736 -0.121 RESID 4 (T): H 8.659 8.659 8.620 0.039 RESID 5 (I): HA 3.832 3.832 4.301 -0.469 RESID 5 (I): H 8.634 8.634 9.062 -0.428 RESID 6 (G): H 8.828 8.828 8.527 0.301 RESID 7 (P): HA 4.254 4.254 4.427 -0.173 RESID 8 (N): HA 4.846 4.846 4.896 -0.050 RESID 8 (N): H 8.536 8.536 8.419 0.117 RESID 9 (T): HA 3.758 3.758 4.248 -0.490 RESID 9 (T): H 7.559 7.559 8.085 -0.526 RESID 10 (C): HA 4.897 4.897 4.589 0.308 RESID 10 (C): H 8.554 8.554 7.702 0.852 RESID 11 (S): HA 4.441 4.441 4.770 -0.329 RESID 11 (S): H 8.488 8.488 8.780 -0.292 RESID 12 (I): HA 4.126 4.126 4.174 -0.048 RESID 12 (I): H 7.392 7.392 8.052 -0.660 RESID 13 (D): HA 4.361 4.361 4.668 -0.307 RESID 13 (D): H 8.694 8.694 8.026 0.668 RESID 14 (D): HA 4.373 4.373 4.600 -0.227 RESID 14 (D): H 8.640 8.640 8.525 0.115 RESID 15 (Y): HA 4.639 4.639 4.769 -0.130 RESID 15 (Y): H 7.970 7.970 7.579 0.391 RESID 16 (K): HA 4.794 4.794 4.589 0.205 RESID 16 (K): H 8.655 8.655 7.886 0.769 RESID 17 (P): HA 5.205 5.205 4.526 0.679 RESID 18 (Y): HA 4.653 4.653 5.003 -0.350 RESID 18 (Y): H 9.475 9.475 9.107 0.368 RESID 19 (C): HA 5.358 5.358 4.630 0.728 RESID 19 (C): H 9.004 9.004 9.285 -0.281 RESID 20 (C): HA 5.597 5.597 4.525 1.072 RESID 20 (C): H 9.838 9.838 9.028 0.810 RESID 21 (Q): HA 4.620 4.620 4.342 0.278 RESID 21 (Q): H 8.900 8.900 8.119 0.781 RESID 22 (S): HA 4.461 4.461 4.318 0.143 RESID 22 (S): H 8.529 8.529 8.257 0.272 RESID 23 (M): HA 4.632 4.632 4.568 0.064 RESID 23 (M): H 8.566 8.566 8.182 0.384 RESID 24 (S): HA 4.254 4.254 4.461 -0.207 RESID 24 (S): H 8.534 8.534 8.835 -0.301 RESID 25 (G): H 8.729 8.729 8.463 0.266 RESID 26 (S): HA 4.575 4.575 4.655 -0.080 RESID 26 (S): H 7.873 7.873 7.952 -0.079 RESID 27 (A): HA 4.487 4.487 4.274 0.213 RESID 27 (A): H 8.435 8.435 8.414 0.021 RESID 28 (S): HA 4.650 4.650 4.340 0.310 RESID 28 (S): H 8.134 8.134 7.577 0.557 RESID 29 (L): HA 4.635 4.635 4.784 -0.149 RESID 29 (L): H 8.763 8.763 8.389 0.374 RESID 30 (G): H 8.580 8.580 8.840 -0.260 RESID 31 (C): HA 5.662 5.662 4.834 0.828 RESID 31 (C): H 8.786 8.786 7.832 0.954 RESID 32 (V): HA 4.724 4.724 4.301 0.423 RESID 32 (V): H 8.361 8.361 7.984 0.378 RESID 33 (V): HA 3.370 3.370 3.392 -0.022 RESID 33 (V): H 8.635 8.635 8.650 -0.015 RESID 34 (G): H 8.088 8.088 8.244 -0.156 RESID 35 (V): HA 3.925 3.925 4.029 -0.104 RESID 35 (V): H 7.785 7.785 8.187 -0.402 RESID 36 (I): HA 3.360 3.360 3.974 -0.614 RESID 36 (I): H 8.614 8.614 8.560 0.054 RESID 37 (G): H 9.037 9.037 9.013 0.024 RESID 38 (S): HA 4.495 4.495 4.750 -0.255 RESID 38 (S): H 8.150 8.150 7.971 0.179 RESID 39 (Q): HA 4.825 4.825 5.383 -0.558 RESID 39 (Q): H 8.429 8.429 8.380 0.049 RESID 40 (C): HA 4.987 4.987 4.698 0.289 RESID 40 (C): H 8.974 8.974 8.557 0.417 RESID 41 (G): H 9.375 9.375 8.918 0.457 RESID 42 (A): HA 4.658 4.658 4.423 0.235 RESID 42 (A): H 7.131 7.131 7.487 -0.356 RESID 43 (S): HA 4.748 4.748 4.471 0.277 RESID 43 (S): H 8.325 8.325 8.440 -0.115 RESID 44 (V): HA 4.652 4.652 4.538 0.114 RESID 44 (V): H 8.784 8.784 8.040 0.744 RESID 45 (K): HA 4.821 4.821 4.694 0.127 RESID 45 (K): H 9.015 9.015 8.315 0.700 RESID 46 (C): HA 5.493 5.493 5.328 0.165 RESID 46 (C): H 8.943 8.943 8.618 0.325 RESID 47 (C): HA 5.677 5.677 5.418 0.259 RESID 47 (C): H 9.513 9.513 9.005 0.508 RESID 48 (K): HA 4.020 4.020 4.156 -0.136 RESID 48 (K): H 8.226 8.226 8.893 -0.667 RESID 49 (D): HA 4.570 4.570 4.706 -0.136 RESID 49 (D): H 8.375 8.375 8.377 -0.002 RESID 50 (D): HA 4.719 4.719 4.634 0.085 RESID 50 (D): H 8.306 8.306 7.831 0.475 RESID 51 (V): HA 4.196 4.196 4.135 0.061 RESID 51 (V): H 7.790 7.790 8.021 -0.231 RESID 52 (T): HA 4.322 4.322 4.415 -0.093 RESID 52 (T): H 8.194 8.194 7.920 0.274 RESID 53 (N): HA 4.777 4.777 4.599 0.178 RESID 53 (N): H 8.364 8.364 9.230 -0.866 RESID 54 (T): HA 4.340 4.340 4.421 -0.081 RESID 54 (T): H 8.201 8.201 8.503 -0.302 RESID 55 (G): H 8.354 8.354 8.095 0.259 RESID 56 (N): HA 4.729 4.729 4.857 -0.128 RESID 56 (N): H 8.397 8.397 8.260 0.137 RESID 57 (S): HA 4.485 4.485 4.524 -0.039 RESID 57 (S): H 8.205 8.205 8.735 -0.530 RESID 58 (G): H 8.144 8.144 8.250 -0.106 RESID 59 (L): HA 4.485 4.485 4.469 0.016 RESID 59 (L): H 8.460 8.460 8.401 0.059 RESID 60 (I): HA 4.794 4.794 4.178 0.616 RESID 60 (I): H 8.195 8.195 7.861 0.334 RESID 61 (I): HA 4.151 4.151 4.192 -0.041 RESID 61 (I): H 8.802 8.802 8.896 -0.094 RESID 62 (N): HA 4.617 4.617 4.568 0.049 RESID 62 (N): H 8.607 8.607 8.792 -0.185 RESID 63 (A): HA 3.772 3.772 4.258 -0.486 RESID 63 (A): H 8.735 8.735 8.840 -0.105 RESID 64 (A): HA 4.211 4.211 4.402 -0.191 RESID 64 (A): H 8.354 8.354 7.979 0.375 RESID 65 (N): HA 4.849 4.849 5.052 -0.203 RESID 65 (N): H 8.151 8.151 8.246 -0.095 RESID 66 (C): HA 5.624 5.624 5.453 0.171 RESID 66 (C): H 7.698 7.698 7.541 0.157 RESID 67 (V): HA 4.248 4.248 4.591 -0.343 RESID 67 (V): H 8.742 8.742 8.761 -0.019 N HA C CA CB H RESID 3 (T): ----- 0.144 ----- ----- ----- 0.252 RESID 4 (T): ----- -0.121 ----- ----- ----- 0.039 RESID 5 (I): ----- -0.469 ----- ----- ----- -0.428 RESID 6 (G): ----- ----- ----- ----- ----- 0.301 RESID 7 (P): ----- -0.173 ----- ----- ----- ----- RESID 8 (N): ----- -0.050 ----- ----- ----- 0.117 RESID 9 (T): ----- -0.490 ----- ----- ----- -0.526 RESID 10 (C): ----- 0.308 ----- ----- ----- 0.852 RESID 11 (S): ----- -0.329 ----- ----- ----- -0.292 RESID 12 (I): ----- -0.048 ----- ----- ----- -0.660 RESID 13 (D): ----- -0.307 ----- ----- ----- 0.668 RESID 14 (D): ----- -0.227 ----- ----- ----- 0.115 RESID 15 (Y): ----- -0.130 ----- ----- ----- 0.391 RESID 16 (K): ----- 0.205 ----- ----- ----- 0.769 RESID 17 (P): ----- 0.679 ----- ----- ----- ----- RESID 18 (Y): ----- -0.350 ----- ----- ----- 0.368 RESID 19 (C): ----- 0.728 ----- ----- ----- -0.281 RESID 20 (C): ----- 1.072 ----- ----- ----- 0.810 RESID 21 (Q): ----- 0.278 ----- ----- ----- 0.781 RESID 22 (S): ----- 0.143 ----- ----- ----- 0.272 RESID 23 (M): ----- 0.064 ----- ----- ----- 0.384 RESID 24 (S): ----- -0.207 ----- ----- ----- -0.301 RESID 25 (G): ----- ----- ----- ----- ----- 0.266 RESID 26 (S): ----- -0.080 ----- ----- ----- -0.079 RESID 27 (A): ----- 0.213 ----- ----- ----- 0.021 RESID 28 (S): ----- 0.310 ----- ----- ----- 0.557 RESID 29 (L): ----- -0.149 ----- ----- ----- 0.374 RESID 30 (G): ----- ----- ----- ----- ----- -0.260 RESID 31 (C): ----- 0.828 ----- ----- ----- 0.954 RESID 32 (V): ----- 0.423 ----- ----- ----- 0.378 RESID 33 (V): ----- -0.022 ----- ----- ----- -0.015 RESID 34 (G): ----- ----- ----- ----- ----- -0.156 RESID 35 (V): ----- -0.104 ----- ----- ----- -0.402 RESID 36 (I): ----- -0.614 ----- ----- ----- 0.054 RESID 37 (G): ----- ----- ----- ----- ----- 0.024 RESID 38 (S): ----- -0.255 ----- ----- ----- 0.179 RESID 39 (Q): ----- -0.558 ----- ----- ----- 0.049 RESID 40 (C): ----- 0.289 ----- ----- ----- 0.417 RESID 41 (G): ----- ----- ----- ----- ----- 0.457 RESID 42 (A): ----- 0.235 ----- ----- ----- -0.356 RESID 43 (S): ----- 0.277 ----- ----- ----- -0.115 RESID 44 (V): ----- 0.114 ----- ----- ----- 0.744 RESID 45 (K): ----- 0.127 ----- ----- ----- 0.700 RESID 46 (C): ----- 0.165 ----- ----- ----- 0.325 RESID 47 (C): ----- 0.259 ----- ----- ----- 0.508 RESID 48 (K): ----- -0.136 ----- ----- ----- -0.667 RESID 49 (D): ----- -0.136 ----- ----- ----- -0.002 RESID 50 (D): ----- 0.085 ----- ----- ----- 0.475 RESID 51 (V): ----- 0.061 ----- ----- ----- -0.231 RESID 52 (T): ----- -0.093 ----- ----- ----- 0.274 RESID 53 (N): ----- 0.178 ----- ----- ----- -0.866 RESID 54 (T): ----- -0.081 ----- ----- ----- -0.302 RESID 55 (G): ----- ----- ----- ----- ----- 0.259 RESID 56 (N): ----- -0.128 ----- ----- ----- 0.137 RESID 57 (S): ----- -0.039 ----- ----- ----- -0.530 RESID 58 (G): ----- ----- ----- ----- ----- -0.106 RESID 59 (L): ----- 0.016 ----- ----- ----- 0.059 RESID 60 (I): ----- 0.616 ----- ----- ----- 0.334 RESID 61 (I): ----- -0.041 ----- ----- ----- -0.094 RESID 62 (N): ----- 0.049 ----- ----- ----- -0.185 RESID 63 (A): ----- -0.486 ----- ----- ----- -0.105 RESID 64 (A): ----- -0.191 ----- ----- ----- 0.375 RESID 65 (N): ----- -0.203 ----- ----- ----- -0.095 RESID 66 (C): ----- 0.171 ----- ----- ----- 0.157 RESID 67 (V): ----- -0.343 ----- ----- ----- -0.019 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 74 Average Difference: -0.005 +/- 0.358 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: 0.417 ppm Count: 64 Average Difference: -0.117 +/- 0.404 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.579 -0.017 RESID 2 (A): H 8.617 8.617 8.285 0.332 RESID 3 (T): HA 4.394 4.394 4.327 0.067 RESID 3 (T): H 8.142 8.142 8.135 0.007 RESID 4 (T): HA 4.615 4.615 4.746 -0.131 RESID 4 (T): H 8.659 8.659 8.550 0.109 RESID 5 (I): HA 3.832 3.832 4.231 -0.399 RESID 5 (I): H 8.634 8.634 9.151 -0.517 RESID 6 (G): H 8.828 8.828 8.136 0.692 RESID 7 (P): HA 4.254 4.254 4.321 -0.067 RESID 8 (N): HA 4.846 4.846 4.799 0.047 RESID 8 (N): H 8.536 8.536 8.493 0.043 RESID 9 (T): HA 3.758 3.758 4.085 -0.327 RESID 9 (T): H 7.559 7.559 7.714 -0.155 RESID 10 (C): HA 4.897 4.897 4.690 0.207 RESID 10 (C): H 8.554 8.554 8.446 0.108 RESID 11 (S): HA 4.441 4.441 4.669 -0.228 RESID 11 (S): H 8.488 8.488 8.742 -0.254 RESID 12 (I): HA 4.126 4.126 4.149 -0.023 RESID 12 (I): H 7.392 7.392 8.115 -0.723 RESID 13 (D): HA 4.361 4.361 4.607 -0.246 RESID 13 (D): H 8.694 8.694 7.823 0.871 RESID 14 (D): HA 4.373 4.373 4.542 -0.169 RESID 14 (D): H 8.640 8.640 8.462 0.178 RESID 15 (Y): HA 4.639 4.639 4.814 -0.175 RESID 15 (Y): H 7.970 7.970 7.638 0.332 RESID 16 (K): HA 4.794 4.794 4.700 0.094 RESID 16 (K): H 8.655 8.655 7.885 0.770 RESID 17 (P): HA 5.205 5.205 4.676 0.529 RESID 18 (Y): HA 4.653 4.653 5.084 -0.431 RESID 18 (Y): H 9.475 9.475 9.155 0.320 RESID 19 (C): HA 5.358 5.358 5.158 0.200 RESID 19 (C): H 9.004 9.004 9.352 -0.348 RESID 20 (C): HA 5.597 5.597 4.639 0.958 RESID 20 (C): H 9.838 9.838 8.924 0.914 RESID 21 (Q): HA 4.620 4.620 4.268 0.352 RESID 21 (Q): H 8.900 8.900 8.575 0.325 RESID 22 (S): HA 4.461 4.461 4.708 -0.247 RESID 22 (S): H 8.529 8.529 8.340 0.189 RESID 23 (M): HA 4.632 4.632 4.535 0.097 RESID 23 (M): H 8.566 8.566 9.013 -0.447 RESID 24 (S): HA 4.254 4.254 4.625 -0.371 RESID 24 (S): H 8.534 8.534 8.374 0.160 RESID 25 (G): H 8.729 8.729 8.088 0.641 RESID 26 (S): HA 4.575 4.575 4.500 0.075 RESID 26 (S): H 7.873 7.873 8.729 -0.856 RESID 27 (A): HA 4.487 4.487 4.527 -0.040 RESID 27 (A): H 8.435 8.435 7.665 0.770 RESID 28 (S): HA 4.650 4.650 4.489 0.161 RESID 28 (S): H 8.134 8.134 8.167 -0.033 RESID 29 (L): HA 4.635 4.635 4.487 0.148 RESID 29 (L): H 8.763 8.763 7.979 0.784 RESID 30 (G): H 8.580 8.580 8.121 0.459 RESID 31 (C): HA 5.662 5.662 5.144 0.518 RESID 31 (C): H 8.786 8.786 8.378 0.408 RESID 32 (V): HA 4.724 4.724 4.665 0.059 RESID 32 (V): H 8.361 8.361 8.206 0.155 RESID 33 (V): HA 3.370 3.370 3.669 -0.299 RESID 33 (V): H 8.635 8.635 8.490 0.145 RESID 34 (G): H 8.088 8.088 8.326 -0.238 RESID 35 (V): HA 3.925 3.925 4.022 -0.097 RESID 35 (V): H 7.785 7.785 7.854 -0.069 RESID 36 (I): HA 3.360 3.360 3.889 -0.529 RESID 36 (I): H 8.614 8.614 8.538 0.076 RESID 37 (G): H 9.037 9.037 9.140 -0.103 RESID 38 (S): HA 4.495 4.495 4.877 -0.382 RESID 38 (S): H 8.150 8.150 8.039 0.111 RESID 39 (Q): HA 4.825 4.825 4.938 -0.113 RESID 39 (Q): H 8.429 8.429 8.351 0.078 RESID 40 (C): HA 4.987 4.987 4.375 0.612 RESID 40 (C): H 8.974 8.974 8.891 0.083 RESID 41 (G): H 9.375 9.375 8.411 0.964 RESID 42 (A): HA 4.658 4.658 4.584 0.074 RESID 42 (A): H 7.131 7.131 7.362 -0.231 RESID 43 (S): HA 4.748 4.748 4.394 0.354 RESID 43 (S): H 8.325 8.325 8.388 -0.063 RESID 44 (V): HA 4.652 4.652 4.520 0.132 RESID 44 (V): H 8.784 8.784 8.399 0.385 RESID 45 (K): HA 4.821 4.821 4.761 0.060 RESID 45 (K): H 9.015 9.015 9.210 -0.195 RESID 46 (C): HA 5.493 5.493 5.449 0.044 RESID 46 (C): H 8.943 8.943 8.648 0.295 RESID 47 (C): HA 5.677 5.677 4.991 0.686 RESID 47 (C): H 9.513 9.513 8.595 0.918 RESID 48 (K): HA 4.020 4.020 5.054 -1.034 RESID 48 (K): H 8.226 8.226 8.669 -0.443 RESID 49 (D): HA 4.570 4.570 4.521 0.049 RESID 49 (D): H 8.375 8.375 8.579 -0.204 RESID 50 (D): HA 4.719 4.719 4.246 0.473 RESID 50 (D): H 8.306 8.306 8.413 -0.107 RESID 51 (V): HA 4.196 4.196 4.026 0.170 RESID 51 (V): H 7.790 7.790 8.195 -0.405 RESID 52 (T): HA 4.322 4.322 4.408 -0.086 RESID 52 (T): H 8.194 8.194 8.728 -0.534 RESID 53 (N): HA 4.777 4.777 4.902 -0.125 RESID 53 (N): H 8.364 8.364 7.567 0.797 RESID 54 (T): HA 4.340 4.340 4.351 -0.011 RESID 54 (T): H 8.201 8.201 8.345 -0.144 RESID 55 (G): H 8.354 8.354 8.347 0.007 RESID 56 (N): HA 4.729 4.729 4.682 0.047 RESID 56 (N): H 8.397 8.397 9.042 -0.645 RESID 57 (S): HA 4.485 4.485 4.451 0.034 RESID 57 (S): H 8.205 8.205 8.149 0.056 RESID 58 (G): H 8.144 8.144 7.731 0.413 RESID 59 (L): HA 4.485 4.485 4.633 -0.148 RESID 59 (L): H 8.460 8.460 8.268 0.192 RESID 60 (I): HA 4.794 4.794 4.173 0.622 RESID 60 (I): H 8.195 8.195 8.232 -0.037 RESID 61 (I): HA 4.151 4.151 4.037 0.114 RESID 61 (I): H 8.802 8.802 8.007 0.795 RESID 62 (N): HA 4.617 4.617 4.538 0.079 RESID 62 (N): H 8.607 8.607 9.721 -1.114 RESID 63 (A): HA 3.772 3.772 3.931 -0.159 RESID 63 (A): H 8.735 8.735 8.180 0.555 RESID 64 (A): HA 4.211 4.211 4.232 -0.021 RESID 64 (A): H 8.354 8.354 7.900 0.454 RESID 65 (N): HA 4.849 4.849 4.959 -0.110 RESID 65 (N): H 8.151 8.151 9.255 -1.104 RESID 66 (C): HA 5.624 5.624 4.853 0.771 RESID 66 (C): H 7.698 7.698 7.569 0.129 RESID 67 (V): HA 4.248 4.248 4.518 -0.270 RESID 67 (V): H 8.742 8.742 7.928 0.814 N HA C CA CB H RESID 3 (T): ----- 0.067 ----- ----- ----- 0.007 RESID 4 (T): ----- -0.131 ----- ----- ----- 0.109 RESID 5 (I): ----- -0.399 ----- ----- ----- -0.517 RESID 6 (G): ----- ----- ----- ----- ----- 0.692 RESID 7 (P): ----- -0.067 ----- ----- ----- ----- RESID 8 (N): ----- 0.047 ----- ----- ----- 0.043 RESID 9 (T): ----- -0.327 ----- ----- ----- -0.155 RESID 10 (C): ----- 0.207 ----- ----- ----- 0.108 RESID 11 (S): ----- -0.228 ----- ----- ----- -0.254 RESID 12 (I): ----- -0.023 ----- ----- ----- -0.723 RESID 13 (D): ----- -0.246 ----- ----- ----- 0.871 RESID 14 (D): ----- -0.169 ----- ----- ----- 0.178 RESID 15 (Y): ----- -0.175 ----- ----- ----- 0.332 RESID 16 (K): ----- 0.094 ----- ----- ----- 0.770 RESID 17 (P): ----- 0.529 ----- ----- ----- ----- RESID 18 (Y): ----- -0.431 ----- ----- ----- 0.320 RESID 19 (C): ----- 0.200 ----- ----- ----- -0.348 RESID 20 (C): ----- 0.958 ----- ----- ----- 0.914 RESID 21 (Q): ----- 0.352 ----- ----- ----- 0.325 RESID 22 (S): ----- -0.247 ----- ----- ----- 0.189 RESID 23 (M): ----- 0.097 ----- ----- ----- -0.447 RESID 24 (S): ----- -0.371 ----- ----- ----- 0.160 RESID 25 (G): ----- ----- ----- ----- ----- 0.641 RESID 26 (S): ----- 0.075 ----- ----- ----- -0.856 RESID 27 (A): ----- -0.040 ----- ----- ----- 0.770 RESID 28 (S): ----- 0.161 ----- ----- ----- -0.033 RESID 29 (L): ----- 0.148 ----- ----- ----- 0.784 RESID 30 (G): ----- ----- ----- ----- ----- 0.459 RESID 31 (C): ----- 0.518 ----- ----- ----- 0.408 RESID 32 (V): ----- 0.059 ----- ----- ----- 0.155 RESID 33 (V): ----- -0.299 ----- ----- ----- 0.145 RESID 34 (G): ----- ----- ----- ----- ----- -0.238 RESID 35 (V): ----- -0.097 ----- ----- ----- -0.069 RESID 36 (I): ----- -0.529 ----- ----- ----- 0.076 RESID 37 (G): ----- ----- ----- ----- ----- -0.103 RESID 38 (S): ----- -0.382 ----- ----- ----- 0.111 RESID 39 (Q): ----- -0.113 ----- ----- ----- 0.078 RESID 40 (C): ----- 0.612 ----- ----- ----- 0.083 RESID 41 (G): ----- ----- ----- ----- ----- 0.964 RESID 42 (A): ----- 0.074 ----- ----- ----- -0.231 RESID 43 (S): ----- 0.354 ----- ----- ----- -0.063 RESID 44 (V): ----- 0.132 ----- ----- ----- 0.385 RESID 45 (K): ----- 0.060 ----- ----- ----- -0.195 RESID 46 (C): ----- 0.044 ----- ----- ----- 0.295 RESID 47 (C): ----- 0.686 ----- ----- ----- 0.918 RESID 48 (K): ----- -1.034 ----- ----- ----- -0.443 RESID 49 (D): ----- 0.049 ----- ----- ----- -0.204 RESID 50 (D): ----- 0.473 ----- ----- ----- -0.107 RESID 51 (V): ----- 0.170 ----- ----- ----- -0.405 RESID 52 (T): ----- -0.086 ----- ----- ----- -0.534 RESID 53 (N): ----- -0.125 ----- ----- ----- 0.797 RESID 54 (T): ----- -0.011 ----- ----- ----- -0.144 RESID 55 (G): ----- ----- ----- ----- ----- 0.007 RESID 56 (N): ----- 0.047 ----- ----- ----- -0.645 RESID 57 (S): ----- 0.034 ----- ----- ----- 0.056 RESID 58 (G): ----- ----- ----- ----- ----- 0.413 RESID 59 (L): ----- -0.148 ----- ----- ----- 0.192 RESID 60 (I): ----- 0.622 ----- ----- ----- -0.037 RESID 61 (I): ----- 0.114 ----- ----- ----- 0.795 RESID 62 (N): ----- 0.079 ----- ----- ----- -1.114 RESID 63 (A): ----- -0.159 ----- ----- ----- 0.555 RESID 64 (A): ----- -0.021 ----- ----- ----- 0.454 RESID 65 (N): ----- -0.110 ----- ----- ----- -1.104 RESID 66 (C): ----- 0.771 ----- ----- ----- 0.129 RESID 67 (V): ----- -0.270 ----- ----- ----- 0.814 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 74 Average Difference: -0.025 +/- 0.369 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: 64 Average Difference: -0.107 +/- 0.487 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 5.417 -0.855 RESID 2 (A): H 8.617 8.617 8.601 0.016 RESID 3 (T): HA 4.394 4.394 4.683 -0.289 RESID 3 (T): H 8.142 8.142 8.249 -0.107 RESID 4 (T): HA 4.615 4.615 4.371 0.244 RESID 4 (T): H 8.659 8.659 8.599 0.060 RESID 5 (I): HA 3.832 3.832 4.302 -0.470 RESID 5 (I): H 8.634 8.634 8.586 0.048 RESID 6 (G): H 8.828 8.828 8.246 0.582 RESID 7 (P): HA 4.254 4.254 4.310 -0.056 RESID 8 (N): HA 4.846 4.846 5.032 -0.186 RESID 8 (N): H 8.536 8.536 7.986 0.550 RESID 9 (T): HA 3.758 3.758 4.114 -0.356 RESID 9 (T): H 7.559 7.559 8.073 -0.514 RESID 10 (C): HA 4.897 4.897 4.765 0.132 RESID 10 (C): H 8.554 8.554 8.448 0.106 RESID 11 (S): HA 4.441 4.441 4.709 -0.268 RESID 11 (S): H 8.488 8.488 8.748 -0.260 RESID 12 (I): HA 4.126 4.126 4.580 -0.454 RESID 12 (I): H 7.392 7.392 7.644 -0.252 RESID 13 (D): HA 4.361 4.361 4.582 -0.221 RESID 13 (D): H 8.694 8.694 8.265 0.429 RESID 14 (D): HA 4.373 4.373 4.162 0.211 RESID 14 (D): H 8.640 8.640 8.040 0.600 RESID 15 (Y): HA 4.639 4.639 4.956 -0.317 RESID 15 (Y): H 7.970 7.970 7.671 0.299 RESID 16 (K): HA 4.794 4.794 5.004 -0.210 RESID 16 (K): H 8.655 8.655 9.455 -0.800 RESID 17 (P): HA 5.205 5.205 4.531 0.674 RESID 18 (Y): HA 4.653 4.653 5.044 -0.391 RESID 18 (Y): H 9.475 9.475 9.114 0.361 RESID 19 (C): HA 5.358 5.358 4.890 0.468 RESID 19 (C): H 9.004 9.004 9.195 -0.191 RESID 20 (C): HA 5.597 5.597 4.593 1.004 RESID 20 (C): H 9.838 9.838 9.041 0.797 RESID 21 (Q): HA 4.620 4.620 4.612 0.008 RESID 21 (Q): H 8.900 8.900 8.500 0.400 RESID 22 (S): HA 4.461 4.461 4.438 0.023 RESID 22 (S): H 8.529 8.529 8.400 0.129 RESID 23 (M): HA 4.632 4.632 4.826 -0.194 RESID 23 (M): H 8.566 8.566 8.598 -0.032 RESID 24 (S): HA 4.254 4.254 4.391 -0.137 RESID 24 (S): H 8.534 8.534 8.163 0.371 RESID 25 (G): H 8.729 8.729 8.701 0.028 RESID 26 (S): HA 4.575 4.575 4.603 -0.028 RESID 26 (S): H 7.873 7.873 7.722 0.151 RESID 27 (A): HA 4.487 4.487 4.517 -0.030 RESID 27 (A): H 8.435 8.435 8.741 -0.306 RESID 28 (S): HA 4.650 4.650 4.564 0.086 RESID 28 (S): H 8.134 8.134 7.493 0.641 RESID 29 (L): HA 4.635 4.635 4.392 0.243 RESID 29 (L): H 8.763 8.763 8.963 -0.200 RESID 30 (G): H 8.580 8.580 8.303 0.277 RESID 31 (C): HA 5.662 5.662 4.727 0.935 RESID 31 (C): H 8.786 8.786 8.127 0.659 RESID 32 (V): HA 4.724 4.724 4.380 0.344 RESID 32 (V): H 8.361 8.361 8.067 0.294 RESID 33 (V): HA 3.370 3.370 3.235 0.135 RESID 33 (V): H 8.635 8.635 8.369 0.266 RESID 34 (G): H 8.088 8.088 8.227 -0.139 RESID 35 (V): HA 3.925 3.925 3.943 -0.018 RESID 35 (V): H 7.785 7.785 8.184 -0.399 RESID 36 (I): HA 3.360 3.360 3.787 -0.427 RESID 36 (I): H 8.614 8.614 8.360 0.254 RESID 37 (G): H 9.037 9.037 8.846 0.191 RESID 38 (S): HA 4.495 4.495 4.873 -0.378 RESID 38 (S): H 8.150 8.150 8.126 0.024 RESID 39 (Q): HA 4.825 4.825 4.971 -0.146 RESID 39 (Q): H 8.429 8.429 8.350 0.079 RESID 40 (C): HA 4.987 4.987 4.563 0.424 RESID 40 (C): H 8.974 8.974 8.922 0.052 RESID 41 (G): H 9.375 9.375 8.918 0.457 RESID 42 (A): HA 4.658 4.658 4.499 0.159 RESID 42 (A): H 7.131 7.131 7.291 -0.160 RESID 43 (S): HA 4.748 4.748 4.310 0.438 RESID 43 (S): H 8.325 8.325 8.275 0.050 RESID 44 (V): HA 4.652 4.652 4.243 0.409 RESID 44 (V): H 8.784 8.784 8.356 0.428 RESID 45 (K): HA 4.821 4.821 4.646 0.175 RESID 45 (K): H 9.015 9.015 9.011 0.004 RESID 46 (C): HA 5.493 5.493 5.223 0.270 RESID 46 (C): H 8.943 8.943 8.905 0.038 RESID 47 (C): HA 5.677 5.677 5.108 0.569 RESID 47 (C): H 9.513 9.513 8.957 0.556 RESID 48 (K): HA 4.020 4.020 4.700 -0.680 RESID 48 (K): H 8.226 8.226 8.250 -0.024 RESID 49 (D): HA 4.570 4.570 4.650 -0.080 RESID 49 (D): H 8.375 8.375 8.493 -0.118 RESID 50 (D): HA 4.719 4.719 4.784 -0.065 RESID 50 (D): H 8.306 8.306 8.411 -0.105 RESID 51 (V): HA 4.196 4.196 4.334 -0.138 RESID 51 (V): H 7.790 7.790 7.940 -0.150 RESID 52 (T): HA 4.322 4.322 4.439 -0.117 RESID 52 (T): H 8.194 8.194 8.809 -0.615 RESID 53 (N): HA 4.777 4.777 4.504 0.273 RESID 53 (N): H 8.364 8.364 9.381 -1.017 RESID 54 (T): HA 4.340 4.340 4.232 0.108 RESID 54 (T): H 8.201 8.201 7.925 0.276 RESID 55 (G): H 8.354 8.354 8.433 -0.079 RESID 56 (N): HA 4.729 4.729 4.761 -0.032 RESID 56 (N): H 8.397 8.397 8.258 0.139 RESID 57 (S): HA 4.485 4.485 4.499 -0.014 RESID 57 (S): H 8.205 8.205 8.610 -0.405 RESID 58 (G): H 8.144 8.144 8.478 -0.334 RESID 59 (L): HA 4.485 4.485 4.494 -0.009 RESID 59 (L): H 8.460 8.460 7.841 0.619 RESID 60 (I): HA 4.794 4.794 4.604 0.190 RESID 60 (I): H 8.195 8.195 8.353 -0.158 RESID 61 (I): HA 4.151 4.151 4.216 -0.065 RESID 61 (I): H 8.802 8.802 8.407 0.395 RESID 62 (N): HA 4.617 4.617 4.656 -0.039 RESID 62 (N): H 8.607 8.607 9.086 -0.479 RESID 63 (A): HA 3.772 3.772 3.811 -0.039 RESID 63 (A): H 8.735 8.735 8.747 -0.012 RESID 64 (A): HA 4.211 4.211 4.220 -0.009 RESID 64 (A): H 8.354 8.354 8.128 0.226 RESID 65 (N): HA 4.849 4.849 4.894 -0.045 RESID 65 (N): H 8.151 8.151 8.567 -0.416 RESID 66 (C): HA 5.624 5.624 4.884 0.740 RESID 66 (C): H 7.698 7.698 7.687 0.011 RESID 67 (V): HA 4.248 4.248 4.279 -0.031 RESID 67 (V): H 8.742 8.742 7.963 0.779 N HA C CA CB H RESID 3 (T): ----- -0.289 ----- ----- ----- -0.107 RESID 4 (T): ----- 0.244 ----- ----- ----- 0.060 RESID 5 (I): ----- -0.470 ----- ----- ----- 0.048 RESID 6 (G): ----- ----- ----- ----- ----- 0.582 RESID 7 (P): ----- -0.056 ----- ----- ----- ----- RESID 8 (N): ----- -0.186 ----- ----- ----- 0.550 RESID 9 (T): ----- -0.356 ----- ----- ----- -0.514 RESID 10 (C): ----- 0.132 ----- ----- ----- 0.106 RESID 11 (S): ----- -0.268 ----- ----- ----- -0.260 RESID 12 (I): ----- -0.454 ----- ----- ----- -0.252 RESID 13 (D): ----- -0.221 ----- ----- ----- 0.429 RESID 14 (D): ----- 0.211 ----- ----- ----- 0.600 RESID 15 (Y): ----- -0.317 ----- ----- ----- 0.299 RESID 16 (K): ----- -0.210 ----- ----- ----- -0.800 RESID 17 (P): ----- 0.674 ----- ----- ----- ----- RESID 18 (Y): ----- -0.391 ----- ----- ----- 0.361 RESID 19 (C): ----- 0.468 ----- ----- ----- -0.191 RESID 20 (C): ----- 1.004 ----- ----- ----- 0.797 RESID 21 (Q): ----- 0.008 ----- ----- ----- 0.400 RESID 22 (S): ----- 0.023 ----- ----- ----- 0.129 RESID 23 (M): ----- -0.194 ----- ----- ----- -0.032 RESID 24 (S): ----- -0.137 ----- ----- ----- 0.371 RESID 25 (G): ----- ----- ----- ----- ----- 0.028 RESID 26 (S): ----- -0.028 ----- ----- ----- 0.151 RESID 27 (A): ----- -0.030 ----- ----- ----- -0.306 RESID 28 (S): ----- 0.086 ----- ----- ----- 0.641 RESID 29 (L): ----- 0.243 ----- ----- ----- -0.200 RESID 30 (G): ----- ----- ----- ----- ----- 0.277 RESID 31 (C): ----- 0.935 ----- ----- ----- 0.659 RESID 32 (V): ----- 0.344 ----- ----- ----- 0.294 RESID 33 (V): ----- 0.135 ----- ----- ----- 0.266 RESID 34 (G): ----- ----- ----- ----- ----- -0.139 RESID 35 (V): ----- -0.018 ----- ----- ----- -0.399 RESID 36 (I): ----- -0.427 ----- ----- ----- 0.254 RESID 37 (G): ----- ----- ----- ----- ----- 0.191 RESID 38 (S): ----- -0.378 ----- ----- ----- 0.024 RESID 39 (Q): ----- -0.146 ----- ----- ----- 0.079 RESID 40 (C): ----- 0.424 ----- ----- ----- 0.052 RESID 41 (G): ----- ----- ----- ----- ----- 0.457 RESID 42 (A): ----- 0.159 ----- ----- ----- -0.160 RESID 43 (S): ----- 0.438 ----- ----- ----- 0.050 RESID 44 (V): ----- 0.409 ----- ----- ----- 0.428 RESID 45 (K): ----- 0.175 ----- ----- ----- 0.004 RESID 46 (C): ----- 0.270 ----- ----- ----- 0.038 RESID 47 (C): ----- 0.569 ----- ----- ----- 0.556 RESID 48 (K): ----- -0.680 ----- ----- ----- -0.024 RESID 49 (D): ----- -0.080 ----- ----- ----- -0.118 RESID 50 (D): ----- -0.065 ----- ----- ----- -0.105 RESID 51 (V): ----- -0.138 ----- ----- ----- -0.150 RESID 52 (T): ----- -0.117 ----- ----- ----- -0.615 RESID 53 (N): ----- 0.273 ----- ----- ----- -1.017 RESID 54 (T): ----- 0.108 ----- ----- ----- 0.276 RESID 55 (G): ----- ----- ----- ----- ----- -0.079 RESID 56 (N): ----- -0.032 ----- ----- ----- 0.139 RESID 57 (S): ----- -0.014 ----- ----- ----- -0.405 RESID 58 (G): ----- ----- ----- ----- ----- -0.334 RESID 59 (L): ----- -0.009 ----- ----- ----- 0.619 RESID 60 (I): ----- 0.190 ----- ----- ----- -0.158 RESID 61 (I): ----- -0.065 ----- ----- ----- 0.395 RESID 62 (N): ----- -0.039 ----- ----- ----- -0.479 RESID 63 (A): ----- -0.039 ----- ----- ----- -0.012 RESID 64 (A): ----- -0.009 ----- ----- ----- 0.226 RESID 65 (N): ----- -0.045 ----- ----- ----- -0.416 RESID 66 (C): ----- 0.740 ----- ----- ----- 0.011 RESID 67 (V): ----- -0.031 ----- ----- ----- 0.779 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 74 Average Difference: -0.024 +/- 0.377 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: 0.379 ppm Count: 64 Average Difference: -0.068 +/- 0.375 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 5.107 -0.545 RESID 2 (A): H 8.617 8.617 8.288 0.329 RESID 3 (T): HA 4.394 4.394 4.638 -0.244 RESID 3 (T): H 8.142 8.142 8.005 0.137 RESID 4 (T): HA 4.615 4.615 4.550 0.065 RESID 4 (T): H 8.659 8.659 8.515 0.144 RESID 5 (I): HA 3.832 3.832 4.210 -0.378 RESID 5 (I): H 8.634 8.634 8.927 -0.293 RESID 6 (G): H 8.828 8.828 8.422 0.406 RESID 7 (P): HA 4.254 4.254 4.087 0.167 RESID 8 (N): HA 4.846 4.846 4.690 0.156 RESID 8 (N): H 8.536 8.536 8.397 0.139 RESID 9 (T): HA 3.758 3.758 4.245 -0.487 RESID 9 (T): H 7.559 7.559 7.966 -0.407 RESID 10 (C): HA 4.897 4.897 4.848 0.049 RESID 10 (C): H 8.554 8.554 8.051 0.503 RESID 11 (S): HA 4.441 4.441 4.735 -0.294 RESID 11 (S): H 8.488 8.488 8.655 -0.167 RESID 12 (I): HA 4.126 4.126 4.214 -0.088 RESID 12 (I): H 7.392 7.392 7.833 -0.441 RESID 13 (D): HA 4.361 4.361 4.755 -0.394 RESID 13 (D): H 8.694 8.694 8.095 0.599 RESID 14 (D): HA 4.373 4.373 4.295 0.078 RESID 14 (D): H 8.640 8.640 7.932 0.708 RESID 15 (Y): HA 4.639 4.639 4.754 -0.115 RESID 15 (Y): H 7.970 7.970 8.120 -0.150 RESID 16 (K): HA 4.794 4.794 5.011 -0.217 RESID 16 (K): H 8.655 8.655 8.932 -0.277 RESID 17 (P): HA 5.205 5.205 4.705 0.500 RESID 18 (Y): HA 4.653 4.653 5.082 -0.429 RESID 18 (Y): H 9.475 9.475 9.297 0.178 RESID 19 (C): HA 5.358 5.358 4.945 0.413 RESID 19 (C): H 9.004 9.004 9.168 -0.164 RESID 20 (C): HA 5.597 5.597 4.401 1.196 RESID 20 (C): H 9.838 9.838 8.868 0.970 RESID 21 (Q): HA 4.620 4.620 4.402 0.218 RESID 21 (Q): H 8.900 8.900 8.186 0.714 RESID 22 (S): HA 4.461 4.461 4.757 -0.296 RESID 22 (S): H 8.529 8.529 8.389 0.141 RESID 23 (M): HA 4.632 4.632 4.903 -0.271 RESID 23 (M): H 8.566 8.566 8.420 0.146 RESID 24 (S): HA 4.254 4.254 4.247 0.007 RESID 24 (S): H 8.534 8.534 8.576 -0.042 RESID 25 (G): H 8.729 8.729 8.295 0.434 RESID 26 (S): HA 4.575 4.575 4.657 -0.082 RESID 26 (S): H 7.873 7.873 7.587 0.286 RESID 27 (A): HA 4.487 4.487 4.268 0.219 RESID 27 (A): H 8.435 8.435 8.423 0.012 RESID 28 (S): HA 4.650 4.650 4.426 0.224 RESID 28 (S): H 8.134 8.134 7.728 0.406 RESID 29 (L): HA 4.635 4.635 4.361 0.274 RESID 29 (L): H 8.763 8.763 8.616 0.147 RESID 30 (G): H 8.580 8.580 8.129 0.451 RESID 31 (C): HA 5.662 5.662 4.919 0.743 RESID 31 (C): H 8.786 8.786 7.794 0.992 RESID 32 (V): HA 4.724 4.724 4.584 0.140 RESID 32 (V): H 8.361 8.361 7.951 0.410 RESID 33 (V): HA 3.370 3.370 3.434 -0.064 RESID 33 (V): H 8.635 8.635 8.360 0.275 RESID 34 (G): H 8.088 8.088 8.268 -0.180 RESID 35 (V): HA 3.925 3.925 4.016 -0.091 RESID 35 (V): H 7.785 7.785 7.836 -0.051 RESID 36 (I): HA 3.360 3.360 3.785 -0.425 RESID 36 (I): H 8.614 8.614 8.602 0.012 RESID 37 (G): H 9.037 9.037 8.400 0.637 RESID 38 (S): HA 4.495 4.495 4.772 -0.277 RESID 38 (S): H 8.150 8.150 7.858 0.292 RESID 39 (Q): HA 4.825 4.825 5.096 -0.271 RESID 39 (Q): H 8.429 8.429 8.349 0.080 RESID 40 (C): HA 4.987 4.987 4.669 0.318 RESID 40 (C): H 8.974 8.974 8.519 0.455 RESID 41 (G): H 9.375 9.375 8.638 0.737 RESID 42 (A): HA 4.658 4.658 4.560 0.098 RESID 42 (A): H 7.131 7.131 8.725 -1.594 RESID 43 (S): HA 4.748 4.748 4.719 0.029 RESID 43 (S): H 8.325 8.325 8.034 0.291 RESID 44 (V): HA 4.652 4.652 4.451 0.201 RESID 44 (V): H 8.784 8.784 8.650 0.134 RESID 45 (K): HA 4.821 4.821 4.684 0.137 RESID 45 (K): H 9.015 9.015 9.168 -0.153 RESID 46 (C): HA 5.493 5.493 5.548 -0.055 RESID 46 (C): H 8.943 8.943 8.804 0.139 RESID 47 (C): HA 5.677 5.677 4.947 0.730 RESID 47 (C): H 9.513 9.513 9.236 0.277 RESID 48 (K): HA 4.020 4.020 4.899 -0.879 RESID 48 (K): H 8.226 8.226 8.349 -0.123 RESID 49 (D): HA 4.570 4.570 4.715 -0.145 RESID 49 (D): H 8.375 8.375 8.467 -0.092 RESID 50 (D): HA 4.719 4.719 4.510 0.209 RESID 50 (D): H 8.306 8.306 8.149 0.157 RESID 51 (V): HA 4.196 4.196 4.467 -0.271 RESID 51 (V): H 7.790 7.790 7.874 -0.084 RESID 52 (T): HA 4.322 4.322 4.338 -0.016 RESID 52 (T): H 8.194 8.194 7.858 0.336 RESID 53 (N): HA 4.777 4.777 4.518 0.259 RESID 53 (N): H 8.364 8.364 7.924 0.440 RESID 54 (T): HA 4.340 4.340 4.311 0.029 RESID 54 (T): H 8.201 8.201 7.783 0.418 RESID 55 (G): H 8.354 8.354 8.307 0.047 RESID 56 (N): HA 4.729 4.729 4.258 0.471 RESID 56 (N): H 8.397 8.397 8.634 -0.237 RESID 57 (S): HA 4.485 4.485 4.709 -0.224 RESID 57 (S): H 8.205 8.205 8.275 -0.070 RESID 58 (G): H 8.144 8.144 7.354 0.790 RESID 59 (L): HA 4.485 4.485 4.839 -0.354 RESID 59 (L): H 8.460 8.460 8.480 -0.020 RESID 60 (I): HA 4.794 4.794 4.389 0.405 RESID 60 (I): H 8.195 8.195 8.302 -0.107 RESID 61 (I): HA 4.151 4.151 3.800 0.351 RESID 61 (I): H 8.802 8.802 7.977 0.825 RESID 62 (N): HA 4.617 4.617 4.601 0.016 RESID 62 (N): H 8.607 8.607 8.568 0.039 RESID 63 (A): HA 3.772 3.772 3.789 -0.017 RESID 63 (A): H 8.735 8.735 8.010 0.725 RESID 64 (A): HA 4.211 4.211 4.230 -0.019 RESID 64 (A): H 8.354 8.354 8.116 0.238 RESID 65 (N): HA 4.849 4.849 4.767 0.082 RESID 65 (N): H 8.151 8.151 8.212 -0.061 RESID 66 (C): HA 5.624 5.624 4.969 0.655 RESID 66 (C): H 7.698 7.698 7.514 0.184 RESID 67 (V): HA 4.248 4.248 3.918 0.330 RESID 67 (V): H 8.742 8.742 8.228 0.514 N HA C CA CB H RESID 3 (T): ----- -0.244 ----- ----- ----- 0.137 RESID 4 (T): ----- 0.065 ----- ----- ----- 0.144 RESID 5 (I): ----- -0.378 ----- ----- ----- -0.293 RESID 6 (G): ----- ----- ----- ----- ----- 0.406 RESID 7 (P): ----- 0.167 ----- ----- ----- ----- RESID 8 (N): ----- 0.156 ----- ----- ----- 0.139 RESID 9 (T): ----- -0.487 ----- ----- ----- -0.407 RESID 10 (C): ----- 0.049 ----- ----- ----- 0.503 RESID 11 (S): ----- -0.294 ----- ----- ----- -0.167 RESID 12 (I): ----- -0.088 ----- ----- ----- -0.441 RESID 13 (D): ----- -0.394 ----- ----- ----- 0.599 RESID 14 (D): ----- 0.078 ----- ----- ----- 0.708 RESID 15 (Y): ----- -0.115 ----- ----- ----- -0.150 RESID 16 (K): ----- -0.217 ----- ----- ----- -0.277 RESID 17 (P): ----- 0.500 ----- ----- ----- ----- RESID 18 (Y): ----- -0.429 ----- ----- ----- 0.178 RESID 19 (C): ----- 0.413 ----- ----- ----- -0.164 RESID 20 (C): ----- 1.196 ----- ----- ----- 0.970 RESID 21 (Q): ----- 0.218 ----- ----- ----- 0.714 RESID 22 (S): ----- -0.296 ----- ----- ----- 0.141 RESID 23 (M): ----- -0.271 ----- ----- ----- 0.146 RESID 24 (S): ----- 0.007 ----- ----- ----- -0.042 RESID 25 (G): ----- ----- ----- ----- ----- 0.434 RESID 26 (S): ----- -0.082 ----- ----- ----- 0.286 RESID 27 (A): ----- 0.219 ----- ----- ----- 0.012 RESID 28 (S): ----- 0.224 ----- ----- ----- 0.406 RESID 29 (L): ----- 0.274 ----- ----- ----- 0.147 RESID 30 (G): ----- ----- ----- ----- ----- 0.451 RESID 31 (C): ----- 0.743 ----- ----- ----- 0.992 RESID 32 (V): ----- 0.140 ----- ----- ----- 0.410 RESID 33 (V): ----- -0.064 ----- ----- ----- 0.275 RESID 34 (G): ----- ----- ----- ----- ----- -0.180 RESID 35 (V): ----- -0.091 ----- ----- ----- -0.051 RESID 36 (I): ----- -0.425 ----- ----- ----- 0.012 RESID 37 (G): ----- ----- ----- ----- ----- 0.637 RESID 38 (S): ----- -0.277 ----- ----- ----- 0.292 RESID 39 (Q): ----- -0.271 ----- ----- ----- 0.080 RESID 40 (C): ----- 0.318 ----- ----- ----- 0.455 RESID 41 (G): ----- ----- ----- ----- ----- 0.737 RESID 42 (A): ----- 0.098 ----- ----- ----- -1.594 RESID 43 (S): ----- 0.029 ----- ----- ----- 0.291 RESID 44 (V): ----- 0.201 ----- ----- ----- 0.134 RESID 45 (K): ----- 0.137 ----- ----- ----- -0.153 RESID 46 (C): ----- -0.055 ----- ----- ----- 0.139 RESID 47 (C): ----- 0.730 ----- ----- ----- 0.277 RESID 48 (K): ----- -0.879 ----- ----- ----- -0.123 RESID 49 (D): ----- -0.145 ----- ----- ----- -0.092 RESID 50 (D): ----- 0.209 ----- ----- ----- 0.157 RESID 51 (V): ----- -0.271 ----- ----- ----- -0.084 RESID 52 (T): ----- -0.016 ----- ----- ----- 0.336 RESID 53 (N): ----- 0.259 ----- ----- ----- 0.440 RESID 54 (T): ----- 0.029 ----- ----- ----- 0.418 RESID 55 (G): ----- ----- ----- ----- ----- 0.047 RESID 56 (N): ----- 0.471 ----- ----- ----- -0.237 RESID 57 (S): ----- -0.224 ----- ----- ----- -0.070 RESID 58 (G): ----- ----- ----- ----- ----- 0.790 RESID 59 (L): ----- -0.354 ----- ----- ----- -0.020 RESID 60 (I): ----- 0.405 ----- ----- ----- -0.107 RESID 61 (I): ----- 0.351 ----- ----- ----- 0.825 RESID 62 (N): ----- 0.016 ----- ----- ----- 0.039 RESID 63 (A): ----- -0.017 ----- ----- ----- 0.725 RESID 64 (A): ----- -0.019 ----- ----- ----- 0.238 RESID 65 (N): ----- 0.082 ----- ----- ----- -0.061 RESID 66 (C): ----- 0.655 ----- ----- ----- 0.184 RESID 67 (V): ----- 0.330 ----- ----- ----- 0.514 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 74 Average Difference: 0.008 +/- 0.382 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: 0.438 ppm Count: 64 Average Difference: -0.181 +/- 0.403 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.568 -0.006 RESID 2 (A): H 8.617 8.617 8.392 0.225 RESID 3 (T): HA 4.394 4.394 4.433 -0.039 RESID 3 (T): H 8.142 8.142 8.739 -0.597 RESID 4 (T): HA 4.615 4.615 4.583 0.032 RESID 4 (T): H 8.659 8.659 8.704 -0.045 RESID 5 (I): HA 3.832 3.832 4.142 -0.310 RESID 5 (I): H 8.634 8.634 8.880 -0.246 RESID 6 (G): H 8.828 8.828 8.547 0.281 RESID 7 (P): HA 4.254 4.254 4.391 -0.137 RESID 8 (N): HA 4.846 4.846 4.883 -0.037 RESID 8 (N): H 8.536 8.536 8.391 0.145 RESID 9 (T): HA 3.758 3.758 4.245 -0.487 RESID 9 (T): H 7.559 7.559 7.802 -0.243 RESID 10 (C): HA 4.897 4.897 4.729 0.168 RESID 10 (C): H 8.554 8.554 8.274 0.280 RESID 11 (S): HA 4.441 4.441 4.642 -0.201 RESID 11 (S): H 8.488 8.488 8.708 -0.220 RESID 12 (I): HA 4.126 4.126 4.186 -0.060 RESID 12 (I): H 7.392 7.392 8.180 -0.788 RESID 13 (D): HA 4.361 4.361 4.677 -0.316 RESID 13 (D): H 8.694 8.694 7.996 0.698 RESID 14 (D): HA 4.373 4.373 4.635 -0.262 RESID 14 (D): H 8.640 8.640 8.436 0.204 RESID 15 (Y): HA 4.639 4.639 4.618 0.021 RESID 15 (Y): H 7.970 7.970 7.550 0.420 RESID 16 (K): HA 4.794 4.794 4.955 -0.161 RESID 16 (K): H 8.655 8.655 9.032 -0.377 RESID 17 (P): HA 5.205 5.205 4.813 0.392 RESID 18 (Y): HA 4.653 4.653 5.044 -0.391 RESID 18 (Y): H 9.475 9.475 9.155 0.320 RESID 19 (C): HA 5.358 5.358 4.964 0.394 RESID 19 (C): H 9.004 9.004 9.134 -0.130 RESID 20 (C): HA 5.597 5.597 4.753 0.844 RESID 20 (C): H 9.838 9.838 9.237 0.601 RESID 21 (Q): HA 4.620 4.620 4.472 0.148 RESID 21 (Q): H 8.900 8.900 9.245 -0.345 RESID 22 (S): HA 4.461 4.461 4.515 -0.054 RESID 22 (S): H 8.529 8.529 8.216 0.313 RESID 23 (M): HA 4.632 4.632 4.939 -0.307 RESID 23 (M): H 8.566 8.566 8.035 0.531 RESID 24 (S): HA 4.254 4.254 4.496 -0.242 RESID 24 (S): H 8.534 8.534 8.215 0.319 RESID 25 (G): H 8.729 8.729 8.298 0.431 RESID 26 (S): HA 4.575 4.575 4.604 -0.029 RESID 26 (S): H 7.873 7.873 7.483 0.390 RESID 27 (A): HA 4.487 4.487 4.485 0.002 RESID 27 (A): H 8.435 8.435 8.620 -0.185 RESID 28 (S): HA 4.650 4.650 4.567 0.083 RESID 28 (S): H 8.134 8.134 7.479 0.655 RESID 29 (L): HA 4.635 4.635 4.365 0.270 RESID 29 (L): H 8.763 8.763 9.113 -0.350 RESID 30 (G): H 8.580 8.580 8.203 0.377 RESID 31 (C): HA 5.662 5.662 5.198 0.464 RESID 31 (C): H 8.786 8.786 8.017 0.769 RESID 32 (V): HA 4.724 4.724 4.354 0.370 RESID 32 (V): H 8.361 8.361 8.567 -0.206 RESID 33 (V): HA 3.370 3.370 3.164 0.206 RESID 33 (V): H 8.635 8.635 8.626 0.009 RESID 34 (G): H 8.088 8.088 7.897 0.191 RESID 35 (V): HA 3.925 3.925 3.961 -0.036 RESID 35 (V): H 7.785 7.785 7.675 0.110 RESID 36 (I): HA 3.360 3.360 3.946 -0.586 RESID 36 (I): H 8.614 8.614 8.542 0.072 RESID 37 (G): H 9.037 9.037 8.811 0.226 RESID 38 (S): HA 4.495 4.495 4.472 0.023 RESID 38 (S): H 8.150 8.150 8.039 0.111 RESID 39 (Q): HA 4.825 4.825 4.583 0.242 RESID 39 (Q): H 8.429 8.429 8.739 -0.310 RESID 40 (C): HA 4.987 4.987 4.467 0.520 RESID 40 (C): H 8.974 8.974 8.813 0.161 RESID 41 (G): H 9.375 9.375 9.025 0.350 RESID 42 (A): HA 4.658 4.658 4.818 -0.160 RESID 42 (A): H 7.131 7.131 7.360 -0.229 RESID 43 (S): HA 4.748 4.748 4.639 0.109 RESID 43 (S): H 8.325 8.325 8.041 0.284 RESID 44 (V): HA 4.652 4.652 4.028 0.624 RESID 44 (V): H 8.784 8.784 8.344 0.440 RESID 45 (K): HA 4.821 4.821 4.476 0.345 RESID 45 (K): H 9.015 9.015 8.535 0.480 RESID 46 (C): HA 5.493 5.493 5.446 0.047 RESID 46 (C): H 8.943 8.943 8.470 0.473 RESID 47 (C): HA 5.677 5.677 5.253 0.424 RESID 47 (C): H 9.513 9.513 9.402 0.111 RESID 48 (K): HA 4.020 4.020 4.866 -0.846 RESID 48 (K): H 8.226 8.226 8.828 -0.602 RESID 49 (D): HA 4.570 4.570 4.755 -0.185 RESID 49 (D): H 8.375 8.375 8.228 0.147 RESID 50 (D): HA 4.719 4.719 4.397 0.322 RESID 50 (D): H 8.306 8.306 8.766 -0.460 RESID 51 (V): HA 4.196 4.196 4.261 -0.065 RESID 51 (V): H 7.790 7.790 7.867 -0.077 RESID 52 (T): HA 4.322 4.322 4.512 -0.190 RESID 52 (T): H 8.194 8.194 8.008 0.186 RESID 53 (N): HA 4.777 4.777 4.514 0.263 RESID 53 (N): H 8.364 8.364 8.849 -0.485 RESID 54 (T): HA 4.340 4.340 4.305 0.035 RESID 54 (T): H 8.201 8.201 8.314 -0.113 RESID 55 (G): H 8.354 8.354 8.411 -0.057 RESID 56 (N): HA 4.729 4.729 4.355 0.374 RESID 56 (N): H 8.397 8.397 7.806 0.591 RESID 57 (S): HA 4.485 4.485 4.527 -0.042 RESID 57 (S): H 8.205 8.205 8.473 -0.268 RESID 58 (G): H 8.144 8.144 7.969 0.175 RESID 59 (L): HA 4.485 4.485 4.463 0.022 RESID 59 (L): H 8.460 8.460 8.425 0.035 RESID 60 (I): HA 4.794 4.794 4.195 0.599 RESID 60 (I): H 8.195 8.195 7.755 0.440 RESID 61 (I): HA 4.151 4.151 4.041 0.110 RESID 61 (I): H 8.802 8.802 8.584 0.218 RESID 62 (N): HA 4.617 4.617 4.613 0.004 RESID 62 (N): H 8.607 8.607 8.472 0.135 RESID 63 (A): HA 3.772 3.772 4.358 -0.586 RESID 63 (A): H 8.735 8.735 8.762 -0.027 RESID 64 (A): HA 4.211 4.211 4.450 -0.239 RESID 64 (A): H 8.354 8.354 7.611 0.743 RESID 65 (N): HA 4.849 4.849 5.084 -0.235 RESID 65 (N): H 8.151 8.151 8.004 0.147 RESID 66 (C): HA 5.624 5.624 5.400 0.224 RESID 66 (C): H 7.698 7.698 7.752 -0.054 RESID 67 (V): HA 4.248 4.248 3.930 0.318 RESID 67 (V): H 8.742 8.742 8.130 0.612 N HA C CA CB H RESID 3 (T): ----- -0.039 ----- ----- ----- -0.597 RESID 4 (T): ----- 0.032 ----- ----- ----- -0.045 RESID 5 (I): ----- -0.310 ----- ----- ----- -0.246 RESID 6 (G): ----- ----- ----- ----- ----- 0.281 RESID 7 (P): ----- -0.137 ----- ----- ----- ----- RESID 8 (N): ----- -0.037 ----- ----- ----- 0.145 RESID 9 (T): ----- -0.487 ----- ----- ----- -0.243 RESID 10 (C): ----- 0.168 ----- ----- ----- 0.280 RESID 11 (S): ----- -0.201 ----- ----- ----- -0.220 RESID 12 (I): ----- -0.060 ----- ----- ----- -0.788 RESID 13 (D): ----- -0.316 ----- ----- ----- 0.698 RESID 14 (D): ----- -0.262 ----- ----- ----- 0.204 RESID 15 (Y): ----- 0.021 ----- ----- ----- 0.420 RESID 16 (K): ----- -0.161 ----- ----- ----- -0.377 RESID 17 (P): ----- 0.392 ----- ----- ----- ----- RESID 18 (Y): ----- -0.391 ----- ----- ----- 0.320 RESID 19 (C): ----- 0.394 ----- ----- ----- -0.130 RESID 20 (C): ----- 0.844 ----- ----- ----- 0.601 RESID 21 (Q): ----- 0.148 ----- ----- ----- -0.345 RESID 22 (S): ----- -0.054 ----- ----- ----- 0.313 RESID 23 (M): ----- -0.307 ----- ----- ----- 0.531 RESID 24 (S): ----- -0.242 ----- ----- ----- 0.319 RESID 25 (G): ----- ----- ----- ----- ----- 0.431 RESID 26 (S): ----- -0.029 ----- ----- ----- 0.390 RESID 27 (A): ----- 0.002 ----- ----- ----- -0.185 RESID 28 (S): ----- 0.083 ----- ----- ----- 0.655 RESID 29 (L): ----- 0.270 ----- ----- ----- -0.350 RESID 30 (G): ----- ----- ----- ----- ----- 0.377 RESID 31 (C): ----- 0.464 ----- ----- ----- 0.769 RESID 32 (V): ----- 0.370 ----- ----- ----- -0.206 RESID 33 (V): ----- 0.206 ----- ----- ----- 0.009 RESID 34 (G): ----- ----- ----- ----- ----- 0.191 RESID 35 (V): ----- -0.036 ----- ----- ----- 0.110 RESID 36 (I): ----- -0.586 ----- ----- ----- 0.072 RESID 37 (G): ----- ----- ----- ----- ----- 0.226 RESID 38 (S): ----- 0.023 ----- ----- ----- 0.111 RESID 39 (Q): ----- 0.242 ----- ----- ----- -0.310 RESID 40 (C): ----- 0.520 ----- ----- ----- 0.161 RESID 41 (G): ----- ----- ----- ----- ----- 0.350 RESID 42 (A): ----- -0.160 ----- ----- ----- -0.229 RESID 43 (S): ----- 0.109 ----- ----- ----- 0.284 RESID 44 (V): ----- 0.624 ----- ----- ----- 0.440 RESID 45 (K): ----- 0.345 ----- ----- ----- 0.480 RESID 46 (C): ----- 0.047 ----- ----- ----- 0.473 RESID 47 (C): ----- 0.424 ----- ----- ----- 0.111 RESID 48 (K): ----- -0.846 ----- ----- ----- -0.602 RESID 49 (D): ----- -0.185 ----- ----- ----- 0.147 RESID 50 (D): ----- 0.322 ----- ----- ----- -0.460 RESID 51 (V): ----- -0.065 ----- ----- ----- -0.077 RESID 52 (T): ----- -0.190 ----- ----- ----- 0.186 RESID 53 (N): ----- 0.263 ----- ----- ----- -0.485 RESID 54 (T): ----- 0.035 ----- ----- ----- -0.113 RESID 55 (G): ----- ----- ----- ----- ----- -0.057 RESID 56 (N): ----- 0.374 ----- ----- ----- 0.591 RESID 57 (S): ----- -0.042 ----- ----- ----- -0.268 RESID 58 (G): ----- ----- ----- ----- ----- 0.175 RESID 59 (L): ----- 0.022 ----- ----- ----- 0.035 RESID 60 (I): ----- 0.599 ----- ----- ----- 0.440 RESID 61 (I): ----- 0.110 ----- ----- ----- 0.218 RESID 62 (N): ----- 0.004 ----- ----- ----- 0.135 RESID 63 (A): ----- -0.586 ----- ----- ----- -0.027 RESID 64 (A): ----- -0.239 ----- ----- ----- 0.743 RESID 65 (N): ----- -0.235 ----- ----- ----- 0.147 RESID 66 (C): ----- 0.224 ----- ----- ----- -0.054 RESID 67 (V): ----- 0.318 ----- ----- ----- 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: 0.350 ppm Count: 74 Average Difference: -0.011 +/- 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: 0.369 ppm Count: 64 Average Difference: -0.109 +/- 0.355 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 5.401 -0.839 RESID 2 (A): H 8.617 8.617 7.787 0.830 RESID 3 (T): HA 4.394 4.394 4.595 -0.201 RESID 3 (T): H 8.142 8.142 8.154 -0.012 RESID 4 (T): HA 4.615 4.615 4.803 -0.188 RESID 4 (T): H 8.659 8.659 8.573 0.086 RESID 5 (I): HA 3.832 3.832 4.206 -0.374 RESID 5 (I): H 8.634 8.634 9.042 -0.408 RESID 6 (G): H 8.828 8.828 8.511 0.317 RESID 7 (P): HA 4.254 4.254 4.312 -0.058 RESID 8 (N): HA 4.846 4.846 4.829 0.017 RESID 8 (N): H 8.536 8.536 7.911 0.625 RESID 9 (T): HA 3.758 3.758 4.202 -0.444 RESID 9 (T): H 7.559 7.559 7.728 -0.169 RESID 10 (C): HA 4.897 4.897 4.725 0.172 RESID 10 (C): H 8.554 8.554 7.963 0.591 RESID 11 (S): HA 4.441 4.441 4.729 -0.288 RESID 11 (S): H 8.488 8.488 8.751 -0.263 RESID 12 (I): HA 4.126 4.126 4.151 -0.025 RESID 12 (I): H 7.392 7.392 7.887 -0.495 RESID 13 (D): HA 4.361 4.361 4.518 -0.157 RESID 13 (D): H 8.694 8.694 7.733 0.961 RESID 14 (D): HA 4.373 4.373 4.546 -0.173 RESID 14 (D): H 8.640 8.640 8.431 0.209 RESID 15 (Y): HA 4.639 4.639 4.716 -0.077 RESID 15 (Y): H 7.970 7.970 7.560 0.410 RESID 16 (K): HA 4.794 4.794 4.659 0.135 RESID 16 (K): H 8.655 8.655 7.848 0.807 RESID 17 (P): HA 5.205 5.205 4.703 0.502 RESID 18 (Y): HA 4.653 4.653 5.015 -0.362 RESID 18 (Y): H 9.475 9.475 9.241 0.234 RESID 19 (C): HA 5.358 5.358 4.792 0.566 RESID 19 (C): H 9.004 9.004 9.252 -0.248 RESID 20 (C): HA 5.597 5.597 4.591 1.006 RESID 20 (C): H 9.838 9.838 8.944 0.894 RESID 21 (Q): HA 4.620 4.620 4.179 0.441 RESID 21 (Q): H 8.900 8.900 8.369 0.531 RESID 22 (S): HA 4.461 4.461 4.265 0.196 RESID 22 (S): H 8.529 8.529 8.643 -0.114 RESID 23 (M): HA 4.632 4.632 4.563 0.069 RESID 23 (M): H 8.566 8.566 8.585 -0.019 RESID 24 (S): HA 4.254 4.254 4.711 -0.457 RESID 24 (S): H 8.534 8.534 8.975 -0.441 RESID 25 (G): H 8.729 8.729 8.772 -0.043 RESID 26 (S): HA 4.575 4.575 4.373 0.202 RESID 26 (S): H 7.873 7.873 7.734 0.139 RESID 27 (A): HA 4.487 4.487 4.328 0.159 RESID 27 (A): H 8.435 8.435 8.717 -0.282 RESID 28 (S): HA 4.650 4.650 5.287 -0.637 RESID 28 (S): H 8.134 8.134 7.599 0.535 RESID 29 (L): HA 4.635 4.635 4.619 0.016 RESID 29 (L): H 8.763 8.763 8.955 -0.192 RESID 30 (G): H 8.580 8.580 8.614 -0.034 RESID 31 (C): HA 5.662 5.662 4.681 0.981 RESID 31 (C): H 8.786 8.786 8.049 0.737 RESID 32 (V): HA 4.724 4.724 4.626 0.098 RESID 32 (V): H 8.361 8.361 8.127 0.234 RESID 33 (V): HA 3.370 3.370 3.819 -0.449 RESID 33 (V): H 8.635 8.635 8.702 -0.067 RESID 34 (G): H 8.088 8.088 8.268 -0.180 RESID 35 (V): HA 3.925 3.925 3.968 -0.043 RESID 35 (V): H 7.785 7.785 8.062 -0.277 RESID 36 (I): HA 3.360 3.360 3.960 -0.600 RESID 36 (I): H 8.614 8.614 8.687 -0.073 RESID 37 (G): H 9.037 9.037 8.478 0.559 RESID 38 (S): HA 4.495 4.495 4.783 -0.288 RESID 38 (S): H 8.150 8.150 8.001 0.149 RESID 39 (Q): HA 4.825 4.825 5.041 -0.216 RESID 39 (Q): H 8.429 8.429 8.411 0.018 RESID 40 (C): HA 4.987 4.987 4.538 0.449 RESID 40 (C): H 8.974 8.974 8.783 0.191 RESID 41 (G): H 9.375 9.375 8.887 0.488 RESID 42 (A): HA 4.658 4.658 4.603 0.055 RESID 42 (A): H 7.131 7.131 7.295 -0.164 RESID 43 (S): HA 4.748 4.748 4.500 0.248 RESID 43 (S): H 8.325 8.325 8.326 -0.001 RESID 44 (V): HA 4.652 4.652 4.537 0.116 RESID 44 (V): H 8.784 8.784 7.980 0.804 RESID 45 (K): HA 4.821 4.821 4.686 0.135 RESID 45 (K): H 9.015 9.015 9.224 -0.209 RESID 46 (C): HA 5.493 5.493 5.426 0.067 RESID 46 (C): H 8.943 8.943 8.581 0.362 RESID 47 (C): HA 5.677 5.677 4.877 0.800 RESID 47 (C): H 9.513 9.513 8.807 0.706 RESID 48 (K): HA 4.020 4.020 5.323 -1.303 RESID 48 (K): H 8.226 8.226 8.874 -0.648 RESID 49 (D): HA 4.570 4.570 4.810 -0.240 RESID 49 (D): H 8.375 8.375 8.785 -0.410 RESID 50 (D): HA 4.719 4.719 4.504 0.215 RESID 50 (D): H 8.306 8.306 8.227 0.079 RESID 51 (V): HA 4.196 4.196 4.432 -0.236 RESID 51 (V): H 7.790 7.790 7.634 0.156 RESID 52 (T): HA 4.322 4.322 4.460 -0.138 RESID 52 (T): H 8.194 8.194 8.381 -0.187 RESID 53 (N): HA 4.777 4.777 4.964 -0.187 RESID 53 (N): H 8.364 8.364 8.141 0.223 RESID 54 (T): HA 4.340 4.340 4.311 0.029 RESID 54 (T): H 8.201 8.201 8.351 -0.149 RESID 55 (G): H 8.354 8.354 8.507 -0.153 RESID 56 (N): HA 4.729 4.729 4.970 -0.241 RESID 56 (N): H 8.397 8.397 8.444 -0.047 RESID 57 (S): HA 4.485 4.485 4.700 -0.215 RESID 57 (S): H 8.205 8.205 7.730 0.475 RESID 58 (G): H 8.144 8.144 8.404 -0.260 RESID 59 (L): HA 4.485 4.485 4.411 0.074 RESID 59 (L): H 8.460 8.460 8.036 0.424 RESID 60 (I): HA 4.794 4.794 4.380 0.414 RESID 60 (I): H 8.195 8.195 7.670 0.525 RESID 61 (I): HA 4.151 4.151 4.037 0.114 RESID 61 (I): H 8.802 8.802 7.593 1.209 RESID 62 (N): HA 4.617 4.617 4.718 -0.101 RESID 62 (N): H 8.607 8.607 8.548 0.059 RESID 63 (A): HA 3.772 3.772 4.054 -0.282 RESID 63 (A): H 8.735 8.735 9.175 -0.440 RESID 64 (A): HA 4.211 4.211 4.203 0.008 RESID 64 (A): H 8.354 8.354 8.283 0.071 RESID 65 (N): HA 4.849 4.849 4.796 0.053 RESID 65 (N): H 8.151 8.151 7.871 0.280 RESID 66 (C): HA 5.624 5.624 4.380 1.244 RESID 66 (C): H 7.698 7.698 7.193 0.505 RESID 67 (V): HA 4.248 4.248 3.576 0.672 RESID 67 (V): H 8.742 8.742 7.938 0.804 N HA C CA CB H RESID 3 (T): ----- -0.201 ----- ----- ----- -0.012 RESID 4 (T): ----- -0.188 ----- ----- ----- 0.086 RESID 5 (I): ----- -0.374 ----- ----- ----- -0.408 RESID 6 (G): ----- ----- ----- ----- ----- 0.317 RESID 7 (P): ----- -0.058 ----- ----- ----- ----- RESID 8 (N): ----- 0.017 ----- ----- ----- 0.625 RESID 9 (T): ----- -0.444 ----- ----- ----- -0.169 RESID 10 (C): ----- 0.172 ----- ----- ----- 0.591 RESID 11 (S): ----- -0.288 ----- ----- ----- -0.263 RESID 12 (I): ----- -0.025 ----- ----- ----- -0.495 RESID 13 (D): ----- -0.157 ----- ----- ----- 0.961 RESID 14 (D): ----- -0.173 ----- ----- ----- 0.209 RESID 15 (Y): ----- -0.077 ----- ----- ----- 0.410 RESID 16 (K): ----- 0.135 ----- ----- ----- 0.807 RESID 17 (P): ----- 0.502 ----- ----- ----- ----- RESID 18 (Y): ----- -0.362 ----- ----- ----- 0.234 RESID 19 (C): ----- 0.566 ----- ----- ----- -0.248 RESID 20 (C): ----- 1.006 ----- ----- ----- 0.894 RESID 21 (Q): ----- 0.441 ----- ----- ----- 0.531 RESID 22 (S): ----- 0.196 ----- ----- ----- -0.114 RESID 23 (M): ----- 0.069 ----- ----- ----- -0.019 RESID 24 (S): ----- -0.457 ----- ----- ----- -0.441 RESID 25 (G): ----- ----- ----- ----- ----- -0.043 RESID 26 (S): ----- 0.202 ----- ----- ----- 0.139 RESID 27 (A): ----- 0.159 ----- ----- ----- -0.282 RESID 28 (S): ----- -0.637 ----- ----- ----- 0.535 RESID 29 (L): ----- 0.016 ----- ----- ----- -0.192 RESID 30 (G): ----- ----- ----- ----- ----- -0.034 RESID 31 (C): ----- 0.981 ----- ----- ----- 0.737 RESID 32 (V): ----- 0.098 ----- ----- ----- 0.234 RESID 33 (V): ----- -0.449 ----- ----- ----- -0.067 RESID 34 (G): ----- ----- ----- ----- ----- -0.180 RESID 35 (V): ----- -0.043 ----- ----- ----- -0.277 RESID 36 (I): ----- -0.600 ----- ----- ----- -0.073 RESID 37 (G): ----- ----- ----- ----- ----- 0.559 RESID 38 (S): ----- -0.288 ----- ----- ----- 0.149 RESID 39 (Q): ----- -0.216 ----- ----- ----- 0.018 RESID 40 (C): ----- 0.449 ----- ----- ----- 0.191 RESID 41 (G): ----- ----- ----- ----- ----- 0.488 RESID 42 (A): ----- 0.055 ----- ----- ----- -0.164 RESID 43 (S): ----- 0.248 ----- ----- ----- -0.001 RESID 44 (V): ----- 0.116 ----- ----- ----- 0.804 RESID 45 (K): ----- 0.135 ----- ----- ----- -0.209 RESID 46 (C): ----- 0.067 ----- ----- ----- 0.362 RESID 47 (C): ----- 0.800 ----- ----- ----- 0.706 RESID 48 (K): ----- -1.303 ----- ----- ----- -0.648 RESID 49 (D): ----- -0.240 ----- ----- ----- -0.410 RESID 50 (D): ----- 0.215 ----- ----- ----- 0.079 RESID 51 (V): ----- -0.236 ----- ----- ----- 0.156 RESID 52 (T): ----- -0.138 ----- ----- ----- -0.187 RESID 53 (N): ----- -0.187 ----- ----- ----- 0.223 RESID 54 (T): ----- 0.029 ----- ----- ----- -0.149 RESID 55 (G): ----- ----- ----- ----- ----- -0.153 RESID 56 (N): ----- -0.241 ----- ----- ----- -0.047 RESID 57 (S): ----- -0.215 ----- ----- ----- 0.475 RESID 58 (G): ----- ----- ----- ----- ----- -0.260 RESID 59 (L): ----- 0.074 ----- ----- ----- 0.424 RESID 60 (I): ----- 0.414 ----- ----- ----- 0.525 RESID 61 (I): ----- 0.114 ----- ----- ----- 1.209 RESID 62 (N): ----- -0.101 ----- ----- ----- 0.059 RESID 63 (A): ----- -0.282 ----- ----- ----- -0.440 RESID 64 (A): ----- 0.008 ----- ----- ----- 0.071 RESID 65 (N): ----- 0.053 ----- ----- ----- 0.280 RESID 66 (C): ----- 1.244 ----- ----- ----- 0.505 RESID 67 (V): ----- 0.672 ----- ----- ----- 0.804 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 74 Average Difference: 0.009 +/- 0.440 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: 0.442 ppm Count: 64 Average Difference: -0.160 +/- 0.415 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.625 -0.063 RESID 2 (A): H 8.617 8.617 7.799 0.818 RESID 3 (T): HA 4.394 4.394 4.264 0.130 RESID 3 (T): H 8.142 8.142 7.761 0.381 RESID 4 (T): HA 4.615 4.615 4.724 -0.109 RESID 4 (T): H 8.659 8.659 8.478 0.181 RESID 5 (I): HA 3.832 3.832 4.311 -0.479 RESID 5 (I): H 8.634 8.634 9.090 -0.456 RESID 6 (G): H 8.828 8.828 8.457 0.371 RESID 7 (P): HA 4.254 4.254 4.316 -0.062 RESID 8 (N): HA 4.846 4.846 4.612 0.234 RESID 8 (N): H 8.536 8.536 8.231 0.305 RESID 9 (T): HA 3.758 3.758 4.170 -0.412 RESID 9 (T): H 7.559 7.559 8.018 -0.459 RESID 10 (C): HA 4.897 4.897 4.815 0.082 RESID 10 (C): H 8.554 8.554 7.653 0.901 RESID 11 (S): HA 4.441 4.441 4.940 -0.499 RESID 11 (S): H 8.488 8.488 8.672 -0.184 RESID 12 (I): HA 4.126 4.126 4.174 -0.048 RESID 12 (I): H 7.392 7.392 7.818 -0.426 RESID 13 (D): HA 4.361 4.361 4.630 -0.269 RESID 13 (D): H 8.694 8.694 8.617 0.077 RESID 14 (D): HA 4.373 4.373 4.212 0.161 RESID 14 (D): H 8.640 8.640 8.054 0.586 RESID 15 (Y): HA 4.639 4.639 5.179 -0.540 RESID 15 (Y): H 7.970 7.970 7.760 0.210 RESID 16 (K): HA 4.794 4.794 5.273 -0.479 RESID 16 (K): H 8.655 8.655 8.896 -0.241 RESID 17 (P): HA 5.205 5.205 4.727 0.478 RESID 18 (Y): HA 4.653 4.653 5.297 -0.644 RESID 18 (Y): H 9.475 9.475 9.161 0.314 RESID 19 (C): HA 5.358 5.358 5.002 0.356 RESID 19 (C): H 9.004 9.004 9.292 -0.288 RESID 20 (C): HA 5.597 5.597 4.705 0.892 RESID 20 (C): H 9.838 9.838 9.232 0.606 RESID 21 (Q): HA 4.620 4.620 4.406 0.214 RESID 21 (Q): H 8.900 8.900 8.872 0.028 RESID 22 (S): HA 4.461 4.461 4.362 0.099 RESID 22 (S): H 8.529 8.529 8.016 0.513 RESID 23 (M): HA 4.632 4.632 4.389 0.243 RESID 23 (M): H 8.566 8.566 8.869 -0.303 RESID 24 (S): HA 4.254 4.254 4.566 -0.312 RESID 24 (S): H 8.534 8.534 7.758 0.776 RESID 25 (G): H 8.729 8.729 8.388 0.341 RESID 26 (S): HA 4.575 4.575 4.694 -0.119 RESID 26 (S): H 7.873 7.873 7.881 -0.008 RESID 27 (A): HA 4.487 4.487 4.261 0.226 RESID 27 (A): H 8.435 8.435 8.578 -0.143 RESID 28 (S): HA 4.650 4.650 4.602 0.048 RESID 28 (S): H 8.134 8.134 7.948 0.186 RESID 29 (L): HA 4.635 4.635 4.570 0.065 RESID 29 (L): H 8.763 8.763 8.162 0.601 RESID 30 (G): H 8.580 8.580 8.373 0.207 RESID 31 (C): HA 5.662 5.662 5.415 0.247 RESID 31 (C): H 8.786 8.786 8.636 0.150 RESID 32 (V): HA 4.724 4.724 4.769 -0.045 RESID 32 (V): H 8.361 8.361 8.332 0.029 RESID 33 (V): HA 3.370 3.370 3.603 -0.233 RESID 33 (V): H 8.635 8.635 8.497 0.138 RESID 34 (G): H 8.088 8.088 8.349 -0.261 RESID 35 (V): HA 3.925 3.925 3.990 -0.065 RESID 35 (V): H 7.785 7.785 7.695 0.090 RESID 36 (I): HA 3.360 3.360 3.860 -0.500 RESID 36 (I): H 8.614 8.614 8.512 0.102 RESID 37 (G): H 9.037 9.037 8.708 0.329 RESID 38 (S): HA 4.495 4.495 4.846 -0.351 RESID 38 (S): H 8.150 8.150 7.808 0.342 RESID 39 (Q): HA 4.825 4.825 4.938 -0.113 RESID 39 (Q): H 8.429 8.429 8.420 0.009 RESID 40 (C): HA 4.987 4.987 4.731 0.256 RESID 40 (C): H 8.974 8.974 8.736 0.238 RESID 41 (G): H 9.375 9.375 8.863 0.512 RESID 42 (A): HA 4.658 4.658 4.597 0.061 RESID 42 (A): H 7.131 7.131 7.236 -0.105 RESID 43 (S): HA 4.748 4.748 4.369 0.379 RESID 43 (S): H 8.325 8.325 8.163 0.162 RESID 44 (V): HA 4.652 4.652 4.483 0.169 RESID 44 (V): H 8.784 8.784 8.590 0.194 RESID 45 (K): HA 4.821 4.821 4.667 0.154 RESID 45 (K): H 9.015 9.015 9.132 -0.117 RESID 46 (C): HA 5.493 5.493 5.290 0.203 RESID 46 (C): H 8.943 8.943 8.679 0.264 RESID 47 (C): HA 5.677 5.677 5.562 0.115 RESID 47 (C): H 9.513 9.513 8.754 0.759 RESID 48 (K): HA 4.020 4.020 4.519 -0.499 RESID 48 (K): H 8.226 8.226 8.876 -0.650 RESID 49 (D): HA 4.570 4.570 4.805 -0.235 RESID 49 (D): H 8.375 8.375 8.314 0.061 RESID 50 (D): HA 4.719 4.719 4.707 0.012 RESID 50 (D): H 8.306 8.306 7.501 0.805 RESID 51 (V): HA 4.196 4.196 4.473 -0.277 RESID 51 (V): H 7.790 7.790 8.187 -0.397 RESID 52 (T): HA 4.322 4.322 4.474 -0.152 RESID 52 (T): H 8.194 8.194 8.506 -0.312 RESID 53 (N): HA 4.777 4.777 4.811 -0.034 RESID 53 (N): H 8.364 8.364 8.336 0.028 RESID 54 (T): HA 4.340 4.340 4.547 -0.207 RESID 54 (T): H 8.201 8.201 7.378 0.823 RESID 55 (G): H 8.354 8.354 8.757 -0.403 RESID 56 (N): HA 4.729 4.729 4.808 -0.079 RESID 56 (N): H 8.397 8.397 7.861 0.536 RESID 57 (S): HA 4.485 4.485 4.462 0.023 RESID 57 (S): H 8.205 8.205 8.505 -0.300 RESID 58 (G): H 8.144 8.144 8.238 -0.094 RESID 59 (L): HA 4.485 4.485 4.427 0.058 RESID 59 (L): H 8.460 8.460 8.147 0.313 RESID 60 (I): HA 4.794 4.794 4.332 0.462 RESID 60 (I): H 8.195 8.195 8.153 0.042 RESID 61 (I): HA 4.151 4.151 4.124 0.027 RESID 61 (I): H 8.802 8.802 8.748 0.054 RESID 62 (N): HA 4.617 4.617 4.715 -0.098 RESID 62 (N): H 8.607 8.607 8.673 -0.066 RESID 63 (A): HA 3.772 3.772 3.812 -0.040 RESID 63 (A): H 8.735 8.735 8.484 0.251 RESID 64 (A): HA 4.211 4.211 4.052 0.159 RESID 64 (A): H 8.354 8.354 8.044 0.310 RESID 65 (N): HA 4.849 4.849 4.751 0.098 RESID 65 (N): H 8.151 8.151 8.068 0.083 RESID 66 (C): HA 5.624 5.624 5.456 0.168 RESID 66 (C): H 7.698 7.698 7.599 0.099 RESID 67 (V): HA 4.248 4.248 4.111 0.137 RESID 67 (V): H 8.742 8.742 8.379 0.363 N HA C CA CB H RESID 3 (T): ----- 0.130 ----- ----- ----- 0.381 RESID 4 (T): ----- -0.109 ----- ----- ----- 0.181 RESID 5 (I): ----- -0.479 ----- ----- ----- -0.456 RESID 6 (G): ----- ----- ----- ----- ----- 0.371 RESID 7 (P): ----- -0.062 ----- ----- ----- ----- RESID 8 (N): ----- 0.234 ----- ----- ----- 0.305 RESID 9 (T): ----- -0.412 ----- ----- ----- -0.459 RESID 10 (C): ----- 0.082 ----- ----- ----- 0.901 RESID 11 (S): ----- -0.499 ----- ----- ----- -0.184 RESID 12 (I): ----- -0.048 ----- ----- ----- -0.426 RESID 13 (D): ----- -0.269 ----- ----- ----- 0.077 RESID 14 (D): ----- 0.161 ----- ----- ----- 0.586 RESID 15 (Y): ----- -0.540 ----- ----- ----- 0.210 RESID 16 (K): ----- -0.479 ----- ----- ----- -0.241 RESID 17 (P): ----- 0.478 ----- ----- ----- ----- RESID 18 (Y): ----- -0.644 ----- ----- ----- 0.314 RESID 19 (C): ----- 0.356 ----- ----- ----- -0.288 RESID 20 (C): ----- 0.892 ----- ----- ----- 0.606 RESID 21 (Q): ----- 0.214 ----- ----- ----- 0.028 RESID 22 (S): ----- 0.099 ----- ----- ----- 0.513 RESID 23 (M): ----- 0.243 ----- ----- ----- -0.303 RESID 24 (S): ----- -0.312 ----- ----- ----- 0.776 RESID 25 (G): ----- ----- ----- ----- ----- 0.341 RESID 26 (S): ----- -0.119 ----- ----- ----- -0.008 RESID 27 (A): ----- 0.226 ----- ----- ----- -0.143 RESID 28 (S): ----- 0.048 ----- ----- ----- 0.186 RESID 29 (L): ----- 0.065 ----- ----- ----- 0.601 RESID 30 (G): ----- ----- ----- ----- ----- 0.207 RESID 31 (C): ----- 0.247 ----- ----- ----- 0.150 RESID 32 (V): ----- -0.045 ----- ----- ----- 0.029 RESID 33 (V): ----- -0.233 ----- ----- ----- 0.138 RESID 34 (G): ----- ----- ----- ----- ----- -0.261 RESID 35 (V): ----- -0.065 ----- ----- ----- 0.090 RESID 36 (I): ----- -0.500 ----- ----- ----- 0.102 RESID 37 (G): ----- ----- ----- ----- ----- 0.329 RESID 38 (S): ----- -0.351 ----- ----- ----- 0.342 RESID 39 (Q): ----- -0.113 ----- ----- ----- 0.009 RESID 40 (C): ----- 0.256 ----- ----- ----- 0.238 RESID 41 (G): ----- ----- ----- ----- ----- 0.512 RESID 42 (A): ----- 0.061 ----- ----- ----- -0.105 RESID 43 (S): ----- 0.379 ----- ----- ----- 0.162 RESID 44 (V): ----- 0.169 ----- ----- ----- 0.194 RESID 45 (K): ----- 0.154 ----- ----- ----- -0.117 RESID 46 (C): ----- 0.203 ----- ----- ----- 0.264 RESID 47 (C): ----- 0.115 ----- ----- ----- 0.759 RESID 48 (K): ----- -0.499 ----- ----- ----- -0.650 RESID 49 (D): ----- -0.235 ----- ----- ----- 0.061 RESID 50 (D): ----- 0.012 ----- ----- ----- 0.805 RESID 51 (V): ----- -0.277 ----- ----- ----- -0.397 RESID 52 (T): ----- -0.152 ----- ----- ----- -0.312 RESID 53 (N): ----- -0.034 ----- ----- ----- 0.028 RESID 54 (T): ----- -0.207 ----- ----- ----- 0.823 RESID 55 (G): ----- ----- ----- ----- ----- -0.403 RESID 56 (N): ----- -0.079 ----- ----- ----- 0.536 RESID 57 (S): ----- 0.023 ----- ----- ----- -0.300 RESID 58 (G): ----- ----- ----- ----- ----- -0.094 RESID 59 (L): ----- 0.058 ----- ----- ----- 0.313 RESID 60 (I): ----- 0.462 ----- ----- ----- 0.042 RESID 61 (I): ----- 0.027 ----- ----- ----- 0.054 RESID 62 (N): ----- -0.098 ----- ----- ----- -0.066 RESID 63 (A): ----- -0.040 ----- ----- ----- 0.251 RESID 64 (A): ----- 0.159 ----- ----- ----- 0.310 RESID 65 (N): ----- 0.098 ----- ----- ----- 0.083 RESID 66 (C): ----- 0.168 ----- ----- ----- 0.099 RESID 67 (V): ----- 0.137 ----- ----- ----- 0.363 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 74 Average Difference: 0.043 +/- 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: 0.384 ppm Count: 64 Average Difference: -0.145 +/- 0.358 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.525 0.037 RESID 2 (A): H 8.617 8.617 8.213 0.404 RESID 3 (T): HA 4.394 4.394 4.320 0.074 RESID 3 (T): H 8.142 8.142 8.126 0.016 RESID 4 (T): HA 4.615 4.615 4.343 0.272 RESID 4 (T): H 8.659 8.659 8.669 -0.010 RESID 5 (I): HA 3.832 3.832 4.226 -0.394 RESID 5 (I): H 8.634 8.634 8.556 0.078 RESID 6 (G): H 8.828 8.828 8.302 0.526 RESID 7 (P): HA 4.254 4.254 4.231 0.023 RESID 8 (N): HA 4.846 4.846 4.641 0.205 RESID 8 (N): H 8.536 8.536 8.472 0.064 RESID 9 (T): HA 3.758 3.758 4.241 -0.483 RESID 9 (T): H 7.559 7.559 7.586 -0.027 RESID 10 (C): HA 4.897 4.897 4.679 0.218 RESID 10 (C): H 8.554 8.554 8.321 0.233 RESID 11 (S): HA 4.441 4.441 4.593 -0.152 RESID 11 (S): H 8.488 8.488 8.754 -0.266 RESID 12 (I): HA 4.126 4.126 4.355 -0.229 RESID 12 (I): H 7.392 7.392 7.791 -0.399 RESID 13 (D): HA 4.361 4.361 4.478 -0.117 RESID 13 (D): H 8.694 8.694 8.087 0.607 RESID 14 (D): HA 4.373 4.373 4.128 0.245 RESID 14 (D): H 8.640 8.640 7.842 0.798 RESID 15 (Y): HA 4.639 4.639 4.895 -0.256 RESID 15 (Y): H 7.970 7.970 7.622 0.348 RESID 16 (K): HA 4.794 4.794 4.858 -0.064 RESID 16 (K): H 8.655 8.655 9.006 -0.351 RESID 17 (P): HA 5.205 5.205 4.323 0.882 RESID 18 (Y): HA 4.653 4.653 5.162 -0.509 RESID 18 (Y): H 9.475 9.475 8.584 0.891 RESID 19 (C): HA 5.358 5.358 5.444 -0.086 RESID 19 (C): H 9.004 9.004 9.063 -0.059 RESID 20 (C): HA 5.597 5.597 4.683 0.914 RESID 20 (C): H 9.838 9.838 8.433 1.405 RESID 21 (Q): HA 4.620 4.620 4.351 0.269 RESID 21 (Q): H 8.900 8.900 8.448 0.452 RESID 22 (S): HA 4.461 4.461 4.009 0.452 RESID 22 (S): H 8.529 8.529 8.663 -0.134 RESID 23 (M): HA 4.632 4.632 4.611 0.021 RESID 23 (M): H 8.566 8.566 8.134 0.432 RESID 24 (S): HA 4.254 4.254 4.434 -0.180 RESID 24 (S): H 8.534 8.534 8.620 -0.086 RESID 25 (G): H 8.729 8.729 8.341 0.388 RESID 26 (S): HA 4.575 4.575 4.627 -0.052 RESID 26 (S): H 7.873 7.873 7.671 0.202 RESID 27 (A): HA 4.487 4.487 4.337 0.150 RESID 27 (A): H 8.435 8.435 8.269 0.166 RESID 28 (S): HA 4.650 4.650 4.939 -0.289 RESID 28 (S): H 8.134 8.134 7.743 0.391 RESID 29 (L): HA 4.635 4.635 4.698 -0.063 RESID 29 (L): H 8.763 8.763 8.928 -0.165 RESID 30 (G): H 8.580 8.580 8.629 -0.049 RESID 31 (C): HA 5.662 5.662 4.830 0.832 RESID 31 (C): H 8.786 8.786 8.181 0.605 RESID 32 (V): HA 4.724 4.724 4.482 0.242 RESID 32 (V): H 8.361 8.361 8.631 -0.270 RESID 33 (V): HA 3.370 3.370 3.909 -0.539 RESID 33 (V): H 8.635 8.635 8.171 0.464 RESID 34 (G): H 8.088 8.088 8.203 -0.115 RESID 35 (V): HA 3.925 3.925 4.104 -0.179 RESID 35 (V): H 7.785 7.785 7.671 0.114 RESID 36 (I): HA 3.360 3.360 3.905 -0.545 RESID 36 (I): H 8.614 8.614 8.566 0.048 RESID 37 (G): H 9.037 9.037 8.381 0.656 RESID 38 (S): HA 4.495 4.495 4.399 0.096 RESID 38 (S): H 8.150 8.150 8.161 -0.011 RESID 39 (Q): HA 4.825 4.825 4.856 -0.031 RESID 39 (Q): H 8.429 8.429 8.578 -0.149 RESID 40 (C): HA 4.987 4.987 4.478 0.509 RESID 40 (C): H 8.974 8.974 8.754 0.220 RESID 41 (G): H 9.375 9.375 8.608 0.767 RESID 42 (A): HA 4.658 4.658 4.445 0.213 RESID 42 (A): H 7.131 7.131 8.018 -0.887 RESID 43 (S): HA 4.748 4.748 4.609 0.139 RESID 43 (S): H 8.325 8.325 8.293 0.032 RESID 44 (V): HA 4.652 4.652 4.267 0.385 RESID 44 (V): H 8.784 8.784 8.504 0.280 RESID 45 (K): HA 4.821 4.821 4.668 0.153 RESID 45 (K): H 9.015 9.015 9.222 -0.207 RESID 46 (C): HA 5.493 5.493 5.351 0.142 RESID 46 (C): H 8.943 8.943 8.783 0.160 RESID 47 (C): HA 5.677 5.677 5.396 0.281 RESID 47 (C): H 9.513 9.513 8.695 0.818 RESID 48 (K): HA 4.020 4.020 5.086 -1.066 RESID 48 (K): H 8.226 8.226 8.626 -0.400 RESID 49 (D): HA 4.570 4.570 4.281 0.289 RESID 49 (D): H 8.375 8.375 8.957 -0.582 RESID 50 (D): HA 4.719 4.719 4.683 0.036 RESID 50 (D): H 8.306 8.306 8.322 -0.016 RESID 51 (V): HA 4.196 4.196 4.086 0.110 RESID 51 (V): H 7.790 7.790 8.558 -0.768 RESID 52 (T): HA 4.322 4.322 4.233 0.089 RESID 52 (T): H 8.194 8.194 8.493 -0.299 RESID 53 (N): HA 4.777 4.777 4.688 0.089 RESID 53 (N): H 8.364 8.364 8.054 0.310 RESID 54 (T): HA 4.340 4.340 4.345 -0.005 RESID 54 (T): H 8.201 8.201 8.635 -0.434 RESID 55 (G): H 8.354 8.354 8.332 0.022 RESID 56 (N): HA 4.729 4.729 4.726 0.003 RESID 56 (N): H 8.397 8.397 7.566 0.831 RESID 57 (S): HA 4.485 4.485 4.457 0.028 RESID 57 (S): H 8.205 8.205 8.488 -0.283 RESID 58 (G): H 8.144 8.144 7.860 0.284 RESID 59 (L): HA 4.485 4.485 4.759 -0.274 RESID 59 (L): H 8.460 8.460 8.807 -0.347 RESID 60 (I): HA 4.794 4.794 4.311 0.483 RESID 60 (I): H 8.195 8.195 8.496 -0.301 RESID 61 (I): HA 4.151 4.151 4.054 0.097 RESID 61 (I): H 8.802 8.802 7.788 1.014 RESID 62 (N): HA 4.617 4.617 5.217 -0.600 RESID 62 (N): H 8.607 8.607 8.364 0.243 RESID 63 (A): HA 3.772 3.772 4.170 -0.398 RESID 63 (A): H 8.735 8.735 8.073 0.662 RESID 64 (A): HA 4.211 4.211 4.324 -0.113 RESID 64 (A): H 8.354 8.354 7.956 0.398 RESID 65 (N): HA 4.849 4.849 4.831 0.018 RESID 65 (N): H 8.151 8.151 8.618 -0.467 RESID 66 (C): HA 5.624 5.624 4.905 0.719 RESID 66 (C): H 7.698 7.698 7.753 -0.055 RESID 67 (V): HA 4.248 4.248 3.700 0.548 RESID 67 (V): H 8.742 8.742 8.071 0.671 N HA C CA CB H RESID 3 (T): ----- 0.074 ----- ----- ----- 0.016 RESID 4 (T): ----- 0.272 ----- ----- ----- -0.010 RESID 5 (I): ----- -0.394 ----- ----- ----- 0.078 RESID 6 (G): ----- ----- ----- ----- ----- 0.526 RESID 7 (P): ----- 0.023 ----- ----- ----- ----- RESID 8 (N): ----- 0.205 ----- ----- ----- 0.064 RESID 9 (T): ----- -0.483 ----- ----- ----- -0.027 RESID 10 (C): ----- 0.218 ----- ----- ----- 0.233 RESID 11 (S): ----- -0.152 ----- ----- ----- -0.266 RESID 12 (I): ----- -0.229 ----- ----- ----- -0.399 RESID 13 (D): ----- -0.117 ----- ----- ----- 0.607 RESID 14 (D): ----- 0.245 ----- ----- ----- 0.798 RESID 15 (Y): ----- -0.256 ----- ----- ----- 0.348 RESID 16 (K): ----- -0.064 ----- ----- ----- -0.351 RESID 17 (P): ----- 0.882 ----- ----- ----- ----- RESID 18 (Y): ----- -0.509 ----- ----- ----- 0.891 RESID 19 (C): ----- -0.086 ----- ----- ----- -0.059 RESID 20 (C): ----- 0.914 ----- ----- ----- 1.405 RESID 21 (Q): ----- 0.269 ----- ----- ----- 0.452 RESID 22 (S): ----- 0.452 ----- ----- ----- -0.134 RESID 23 (M): ----- 0.021 ----- ----- ----- 0.432 RESID 24 (S): ----- -0.180 ----- ----- ----- -0.086 RESID 25 (G): ----- ----- ----- ----- ----- 0.388 RESID 26 (S): ----- -0.052 ----- ----- ----- 0.202 RESID 27 (A): ----- 0.150 ----- ----- ----- 0.166 RESID 28 (S): ----- -0.289 ----- ----- ----- 0.391 RESID 29 (L): ----- -0.063 ----- ----- ----- -0.165 RESID 30 (G): ----- ----- ----- ----- ----- -0.049 RESID 31 (C): ----- 0.832 ----- ----- ----- 0.605 RESID 32 (V): ----- 0.242 ----- ----- ----- -0.270 RESID 33 (V): ----- -0.539 ----- ----- ----- 0.464 RESID 34 (G): ----- ----- ----- ----- ----- -0.115 RESID 35 (V): ----- -0.179 ----- ----- ----- 0.114 RESID 36 (I): ----- -0.545 ----- ----- ----- 0.048 RESID 37 (G): ----- ----- ----- ----- ----- 0.656 RESID 38 (S): ----- 0.096 ----- ----- ----- -0.011 RESID 39 (Q): ----- -0.031 ----- ----- ----- -0.149 RESID 40 (C): ----- 0.509 ----- ----- ----- 0.220 RESID 41 (G): ----- ----- ----- ----- ----- 0.767 RESID 42 (A): ----- 0.213 ----- ----- ----- -0.887 RESID 43 (S): ----- 0.139 ----- ----- ----- 0.032 RESID 44 (V): ----- 0.385 ----- ----- ----- 0.280 RESID 45 (K): ----- 0.153 ----- ----- ----- -0.207 RESID 46 (C): ----- 0.142 ----- ----- ----- 0.160 RESID 47 (C): ----- 0.281 ----- ----- ----- 0.818 RESID 48 (K): ----- -1.066 ----- ----- ----- -0.400 RESID 49 (D): ----- 0.289 ----- ----- ----- -0.582 RESID 50 (D): ----- 0.036 ----- ----- ----- -0.016 RESID 51 (V): ----- 0.110 ----- ----- ----- -0.768 RESID 52 (T): ----- 0.089 ----- ----- ----- -0.299 RESID 53 (N): ----- 0.089 ----- ----- ----- 0.310 RESID 54 (T): ----- -0.005 ----- ----- ----- -0.434 RESID 55 (G): ----- ----- ----- ----- ----- 0.022 RESID 56 (N): ----- 0.003 ----- ----- ----- 0.831 RESID 57 (S): ----- 0.028 ----- ----- ----- -0.283 RESID 58 (G): ----- ----- ----- ----- ----- 0.284 RESID 59 (L): ----- -0.274 ----- ----- ----- -0.347 RESID 60 (I): ----- 0.483 ----- ----- ----- -0.301 RESID 61 (I): ----- 0.097 ----- ----- ----- 1.014 RESID 62 (N): ----- -0.600 ----- ----- ----- 0.243 RESID 63 (A): ----- -0.398 ----- ----- ----- 0.662 RESID 64 (A): ----- -0.113 ----- ----- ----- 0.398 RESID 65 (N): ----- 0.018 ----- ----- ----- -0.467 RESID 66 (C): ----- 0.719 ----- ----- ----- -0.055 RESID 67 (V): ----- 0.548 ----- ----- ----- 0.671 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 74 Average Difference: -0.010 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 64 Average Difference: -0.139 +/- 0.447 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.870 -0.308 RESID 2 (A): H 8.617 8.617 7.932 0.685 RESID 3 (T): HA 4.394 4.394 4.679 -0.285 RESID 3 (T): H 8.142 8.142 8.506 -0.364 RESID 4 (T): HA 4.615 4.615 4.734 -0.119 RESID 4 (T): H 8.659 8.659 8.484 0.175 RESID 5 (I): HA 3.832 3.832 4.648 -0.816 RESID 5 (I): H 8.634 8.634 8.876 -0.242 RESID 6 (G): H 8.828 8.828 7.752 1.076 RESID 7 (P): HA 4.254 4.254 4.412 -0.158 RESID 8 (N): HA 4.846 4.846 4.843 0.003 RESID 8 (N): H 8.536 8.536 8.359 0.177 RESID 9 (T): HA 3.758 3.758 4.138 -0.380 RESID 9 (T): H 7.559 7.559 7.607 -0.048 RESID 10 (C): HA 4.897 4.897 4.766 0.131 RESID 10 (C): H 8.554 8.554 7.968 0.586 RESID 11 (S): HA 4.441 4.441 4.838 -0.397 RESID 11 (S): H 8.488 8.488 8.695 -0.207 RESID 12 (I): HA 4.126 4.126 4.361 -0.235 RESID 12 (I): H 7.392 7.392 7.865 -0.473 RESID 13 (D): HA 4.361 4.361 4.596 -0.235 RESID 13 (D): H 8.694 8.694 8.390 0.304 RESID 14 (D): HA 4.373 4.373 4.157 0.216 RESID 14 (D): H 8.640 8.640 7.948 0.692 RESID 15 (Y): HA 4.639 4.639 4.824 -0.185 RESID 15 (Y): H 7.970 7.970 7.805 0.165 RESID 16 (K): HA 4.794 4.794 4.890 -0.096 RESID 16 (K): H 8.655 8.655 8.237 0.418 RESID 17 (P): HA 5.205 5.205 4.565 0.640 RESID 18 (Y): HA 4.653 4.653 5.227 -0.574 RESID 18 (Y): H 9.475 9.475 8.857 0.618 RESID 19 (C): HA 5.358 5.358 4.832 0.526 RESID 19 (C): H 9.004 9.004 9.398 -0.394 RESID 20 (C): HA 5.597 5.597 4.793 0.804 RESID 20 (C): H 9.838 9.838 9.249 0.589 RESID 21 (Q): HA 4.620 4.620 4.413 0.207 RESID 21 (Q): H 8.900 8.900 8.774 0.126 RESID 22 (S): HA 4.461 4.461 4.022 0.439 RESID 22 (S): H 8.529 8.529 7.703 0.826 RESID 23 (M): HA 4.632 4.632 4.801 -0.169 RESID 23 (M): H 8.566 8.566 8.017 0.549 RESID 24 (S): HA 4.254 4.254 4.331 -0.077 RESID 24 (S): H 8.534 8.534 8.398 0.136 RESID 25 (G): H 8.729 8.729 8.118 0.611 RESID 26 (S): HA 4.575 4.575 4.702 -0.127 RESID 26 (S): H 7.873 7.873 8.158 -0.285 RESID 27 (A): HA 4.487 4.487 4.368 0.119 RESID 27 (A): H 8.435 8.435 8.428 0.007 RESID 28 (S): HA 4.650 4.650 4.659 -0.009 RESID 28 (S): H 8.134 8.134 7.982 0.152 RESID 29 (L): HA 4.635 4.635 4.508 0.127 RESID 29 (L): H 8.763 8.763 8.073 0.690 RESID 30 (G): H 8.580 8.580 8.432 0.148 RESID 31 (C): HA 5.662 5.662 5.004 0.658 RESID 31 (C): H 8.786 8.786 8.527 0.259 RESID 32 (V): HA 4.724 4.724 4.584 0.140 RESID 32 (V): H 8.361 8.361 8.880 -0.519 RESID 33 (V): HA 3.370 3.370 3.905 -0.535 RESID 33 (V): H 8.635 8.635 8.469 0.166 RESID 34 (G): H 8.088 8.088 8.349 -0.261 RESID 35 (V): HA 3.925 3.925 4.044 -0.119 RESID 35 (V): H 7.785 7.785 8.381 -0.596 RESID 36 (I): HA 3.360 3.360 3.785 -0.425 RESID 36 (I): H 8.614 8.614 8.617 -0.003 RESID 37 (G): H 9.037 9.037 9.073 -0.036 RESID 38 (S): HA 4.495 4.495 4.635 -0.140 RESID 38 (S): H 8.150 8.150 7.825 0.325 RESID 39 (Q): HA 4.825 4.825 4.992 -0.167 RESID 39 (Q): H 8.429 8.429 8.464 -0.035 RESID 40 (C): HA 4.987 4.987 4.592 0.395 RESID 40 (C): H 8.974 8.974 8.485 0.489 RESID 41 (G): H 9.375 9.375 8.928 0.447 RESID 42 (A): HA 4.658 4.658 4.605 0.053 RESID 42 (A): H 7.131 7.131 7.592 -0.461 RESID 43 (S): HA 4.748 4.748 4.583 0.165 RESID 43 (S): H 8.325 8.325 8.249 0.076 RESID 44 (V): HA 4.652 4.652 4.537 0.115 RESID 44 (V): H 8.784 8.784 7.897 0.887 RESID 45 (K): HA 4.821 4.821 4.777 0.044 RESID 45 (K): H 9.015 9.015 9.196 -0.181 RESID 46 (C): HA 5.493 5.493 5.260 0.233 RESID 46 (C): H 8.943 8.943 8.511 0.432 RESID 47 (C): HA 5.677 5.677 5.343 0.334 RESID 47 (C): H 9.513 9.513 8.902 0.611 RESID 48 (K): HA 4.020 4.020 4.449 -0.429 RESID 48 (K): H 8.226 8.226 8.822 -0.596 RESID 49 (D): HA 4.570 4.570 4.767 -0.197 RESID 49 (D): H 8.375 8.375 8.281 0.094 RESID 50 (D): HA 4.719 4.719 4.642 0.077 RESID 50 (D): H 8.306 8.306 8.420 -0.114 RESID 51 (V): HA 4.196 4.196 4.101 0.095 RESID 51 (V): H 7.790 7.790 8.318 -0.528 RESID 52 (T): HA 4.322 4.322 4.519 -0.197 RESID 52 (T): H 8.194 8.194 8.575 -0.381 RESID 53 (N): HA 4.777 4.777 4.946 -0.169 RESID 53 (N): H 8.364 8.364 7.758 0.606 RESID 54 (T): HA 4.340 4.340 4.649 -0.309 RESID 54 (T): H 8.201 8.201 8.343 -0.142 RESID 55 (G): H 8.354 8.354 8.498 -0.144 RESID 56 (N): HA 4.729 4.729 5.055 -0.326 RESID 56 (N): H 8.397 8.397 7.822 0.575 RESID 57 (S): HA 4.485 4.485 4.482 0.003 RESID 57 (S): H 8.205 8.205 8.422 -0.217 RESID 58 (G): H 8.144 8.144 7.462 0.682 RESID 59 (L): HA 4.485 4.485 4.624 -0.139 RESID 59 (L): H 8.460 8.460 8.685 -0.225 RESID 60 (I): HA 4.794 4.794 4.236 0.558 RESID 60 (I): H 8.195 8.195 8.511 -0.316 RESID 61 (I): HA 4.151 4.151 4.066 0.085 RESID 61 (I): H 8.802 8.802 8.748 0.054 RESID 62 (N): HA 4.617 4.617 4.660 -0.043 RESID 62 (N): H 8.607 8.607 8.862 -0.255 RESID 63 (A): HA 3.772 3.772 3.787 -0.015 RESID 63 (A): H 8.735 8.735 8.058 0.677 RESID 64 (A): HA 4.211 4.211 4.189 0.022 RESID 64 (A): H 8.354 8.354 8.126 0.228 RESID 65 (N): HA 4.849 4.849 4.898 -0.049 RESID 65 (N): H 8.151 8.151 8.316 -0.165 RESID 66 (C): HA 5.624 5.624 5.280 0.344 RESID 66 (C): H 7.698 7.698 7.814 -0.116 RESID 67 (V): HA 4.248 4.248 4.240 0.008 RESID 67 (V): H 8.742 8.742 8.869 -0.127 N HA C CA CB H RESID 3 (T): ----- -0.285 ----- ----- ----- -0.364 RESID 4 (T): ----- -0.119 ----- ----- ----- 0.175 RESID 5 (I): ----- -0.816 ----- ----- ----- -0.242 RESID 6 (G): ----- ----- ----- ----- ----- 1.076 RESID 7 (P): ----- -0.158 ----- ----- ----- ----- RESID 8 (N): ----- 0.003 ----- ----- ----- 0.177 RESID 9 (T): ----- -0.380 ----- ----- ----- -0.048 RESID 10 (C): ----- 0.131 ----- ----- ----- 0.586 RESID 11 (S): ----- -0.397 ----- ----- ----- -0.207 RESID 12 (I): ----- -0.235 ----- ----- ----- -0.473 RESID 13 (D): ----- -0.235 ----- ----- ----- 0.304 RESID 14 (D): ----- 0.216 ----- ----- ----- 0.692 RESID 15 (Y): ----- -0.185 ----- ----- ----- 0.165 RESID 16 (K): ----- -0.096 ----- ----- ----- 0.418 RESID 17 (P): ----- 0.640 ----- ----- ----- ----- RESID 18 (Y): ----- -0.574 ----- ----- ----- 0.618 RESID 19 (C): ----- 0.526 ----- ----- ----- -0.394 RESID 20 (C): ----- 0.804 ----- ----- ----- 0.589 RESID 21 (Q): ----- 0.207 ----- ----- ----- 0.126 RESID 22 (S): ----- 0.439 ----- ----- ----- 0.826 RESID 23 (M): ----- -0.169 ----- ----- ----- 0.549 RESID 24 (S): ----- -0.077 ----- ----- ----- 0.136 RESID 25 (G): ----- ----- ----- ----- ----- 0.611 RESID 26 (S): ----- -0.127 ----- ----- ----- -0.285 RESID 27 (A): ----- 0.119 ----- ----- ----- 0.007 RESID 28 (S): ----- -0.009 ----- ----- ----- 0.152 RESID 29 (L): ----- 0.127 ----- ----- ----- 0.690 RESID 30 (G): ----- ----- ----- ----- ----- 0.148 RESID 31 (C): ----- 0.658 ----- ----- ----- 0.259 RESID 32 (V): ----- 0.140 ----- ----- ----- -0.519 RESID 33 (V): ----- -0.535 ----- ----- ----- 0.166 RESID 34 (G): ----- ----- ----- ----- ----- -0.261 RESID 35 (V): ----- -0.119 ----- ----- ----- -0.596 RESID 36 (I): ----- -0.425 ----- ----- ----- -0.003 RESID 37 (G): ----- ----- ----- ----- ----- -0.036 RESID 38 (S): ----- -0.140 ----- ----- ----- 0.325 RESID 39 (Q): ----- -0.167 ----- ----- ----- -0.035 RESID 40 (C): ----- 0.395 ----- ----- ----- 0.489 RESID 41 (G): ----- ----- ----- ----- ----- 0.447 RESID 42 (A): ----- 0.053 ----- ----- ----- -0.461 RESID 43 (S): ----- 0.165 ----- ----- ----- 0.076 RESID 44 (V): ----- 0.115 ----- ----- ----- 0.887 RESID 45 (K): ----- 0.044 ----- ----- ----- -0.181 RESID 46 (C): ----- 0.233 ----- ----- ----- 0.432 RESID 47 (C): ----- 0.334 ----- ----- ----- 0.611 RESID 48 (K): ----- -0.429 ----- ----- ----- -0.596 RESID 49 (D): ----- -0.197 ----- ----- ----- 0.094 RESID 50 (D): ----- 0.077 ----- ----- ----- -0.114 RESID 51 (V): ----- 0.095 ----- ----- ----- -0.528 RESID 52 (T): ----- -0.197 ----- ----- ----- -0.381 RESID 53 (N): ----- -0.169 ----- ----- ----- 0.606 RESID 54 (T): ----- -0.309 ----- ----- ----- -0.142 RESID 55 (G): ----- ----- ----- ----- ----- -0.144 RESID 56 (N): ----- -0.326 ----- ----- ----- 0.575 RESID 57 (S): ----- 0.003 ----- ----- ----- -0.217 RESID 58 (G): ----- ----- ----- ----- ----- 0.682 RESID 59 (L): ----- -0.139 ----- ----- ----- -0.225 RESID 60 (I): ----- 0.558 ----- ----- ----- -0.316 RESID 61 (I): ----- 0.085 ----- ----- ----- 0.054 RESID 62 (N): ----- -0.043 ----- ----- ----- -0.255 RESID 63 (A): ----- -0.015 ----- ----- ----- 0.677 RESID 64 (A): ----- 0.022 ----- ----- ----- 0.228 RESID 65 (N): ----- -0.049 ----- ----- ----- -0.165 RESID 66 (C): ----- 0.344 ----- ----- ----- -0.116 RESID 67 (V): ----- 0.008 ----- ----- ----- -0.127 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 74 Average Difference: 0.025 +/- 0.347 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: 0.431 ppm Count: 64 Average Difference: -0.123 +/- 0.417 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.894 -0.332 RESID 2 (A): H 8.617 8.617 8.053 0.564 RESID 3 (T): HA 4.394 4.394 4.217 0.177 RESID 3 (T): H 8.142 8.142 8.084 0.058 RESID 4 (T): HA 4.615 4.615 4.667 -0.052 RESID 4 (T): H 8.659 8.659 8.440 0.219 RESID 5 (I): HA 3.832 3.832 4.139 -0.307 RESID 5 (I): H 8.634 8.634 8.721 -0.087 RESID 6 (G): H 8.828 8.828 8.284 0.544 RESID 7 (P): HA 4.254 4.254 4.382 -0.128 RESID 8 (N): HA 4.846 4.846 4.620 0.226 RESID 8 (N): H 8.536 8.536 8.307 0.229 RESID 9 (T): HA 3.758 3.758 4.188 -0.430 RESID 9 (T): H 7.559 7.559 7.775 -0.216 RESID 10 (C): HA 4.897 4.897 4.675 0.222 RESID 10 (C): H 8.554 8.554 8.385 0.169 RESID 11 (S): HA 4.441 4.441 4.775 -0.334 RESID 11 (S): H 8.488 8.488 8.899 -0.411 RESID 12 (I): HA 4.126 4.126 4.510 -0.384 RESID 12 (I): H 7.392 7.392 7.787 -0.395 RESID 13 (D): HA 4.361 4.361 4.593 -0.232 RESID 13 (D): H 8.694 8.694 8.587 0.107 RESID 14 (D): HA 4.373 4.373 4.188 0.185 RESID 14 (D): H 8.640 8.640 8.246 0.394 RESID 15 (Y): HA 4.639 4.639 4.661 -0.022 RESID 15 (Y): H 7.970 7.970 7.992 -0.022 RESID 16 (K): HA 4.794 4.794 4.882 -0.088 RESID 16 (K): H 8.655 8.655 9.101 -0.446 RESID 17 (P): HA 5.205 5.205 4.409 0.796 RESID 18 (Y): HA 4.653 4.653 5.193 -0.540 RESID 18 (Y): H 9.475 9.475 8.533 0.942 RESID 19 (C): HA 5.358 5.358 5.264 0.094 RESID 19 (C): H 9.004 9.004 9.212 -0.208 RESID 20 (C): HA 5.597 5.597 4.539 1.058 RESID 20 (C): H 9.838 9.838 8.857 0.981 RESID 21 (Q): HA 4.620 4.620 4.620 -0.001 RESID 21 (Q): H 8.900 8.900 8.777 0.123 RESID 22 (S): HA 4.461 4.461 4.677 -0.216 RESID 22 (S): H 8.529 8.529 8.751 -0.222 RESID 23 (M): HA 4.632 4.632 4.358 0.274 RESID 23 (M): H 8.566 8.566 8.758 -0.192 RESID 24 (S): HA 4.254 4.254 4.533 -0.279 RESID 24 (S): H 8.534 8.534 7.890 0.644 RESID 25 (G): H 8.729 8.729 8.418 0.311 RESID 26 (S): HA 4.575 4.575 4.623 -0.048 RESID 26 (S): H 7.873 7.873 7.671 0.202 RESID 27 (A): HA 4.487 4.487 4.398 0.089 RESID 27 (A): H 8.435 8.435 8.421 0.014 RESID 28 (S): HA 4.650 4.650 4.424 0.226 RESID 28 (S): H 8.134 8.134 7.820 0.314 RESID 29 (L): HA 4.635 4.635 4.632 0.003 RESID 29 (L): H 8.763 8.763 7.957 0.806 RESID 30 (G): H 8.580 8.580 8.311 0.269 RESID 31 (C): HA 5.662 5.662 4.643 1.019 RESID 31 (C): H 8.786 8.786 8.191 0.595 RESID 32 (V): HA 4.724 4.724 4.369 0.355 RESID 32 (V): H 8.361 8.361 7.685 0.676 RESID 33 (V): HA 3.370 3.370 4.136 -0.766 RESID 33 (V): H 8.635 8.635 8.659 -0.024 RESID 34 (G): H 8.088 8.088 8.564 -0.476 RESID 35 (V): HA 3.925 3.925 3.989 -0.064 RESID 35 (V): H 7.785 7.785 7.923 -0.138 RESID 36 (I): HA 3.360 3.360 4.124 -0.764 RESID 36 (I): H 8.614 8.614 8.552 0.062 RESID 37 (G): H 9.037 9.037 8.629 0.408 RESID 38 (S): HA 4.495 4.495 4.857 -0.362 RESID 38 (S): H 8.150 8.150 7.800 0.350 RESID 39 (Q): HA 4.825 4.825 5.157 -0.332 RESID 39 (Q): H 8.429 8.429 8.407 0.022 RESID 40 (C): HA 4.987 4.987 4.636 0.351 RESID 40 (C): H 8.974 8.974 8.613 0.361 RESID 41 (G): H 9.375 9.375 8.817 0.558 RESID 42 (A): HA 4.658 4.658 4.500 0.158 RESID 42 (A): H 7.131 7.131 7.602 -0.471 RESID 43 (S): HA 4.748 4.748 4.698 0.050 RESID 43 (S): H 8.325 8.325 8.035 0.290 RESID 44 (V): HA 4.652 4.652 3.898 0.754 RESID 44 (V): H 8.784 8.784 8.800 -0.016 RESID 45 (K): HA 4.821 4.821 4.688 0.133 RESID 45 (K): H 9.015 9.015 9.033 -0.018 RESID 46 (C): HA 5.493 5.493 4.864 0.629 RESID 46 (C): H 8.943 8.943 8.930 0.013 RESID 47 (C): HA 5.677 5.677 5.223 0.454 RESID 47 (C): H 9.513 9.513 8.555 0.958 RESID 48 (K): HA 4.020 4.020 4.451 -0.431 RESID 48 (K): H 8.226 8.226 8.622 -0.396 RESID 49 (D): HA 4.570 4.570 4.619 -0.049 RESID 49 (D): H 8.375 8.375 8.544 -0.169 RESID 50 (D): HA 4.719 4.719 4.775 -0.056 RESID 50 (D): H 8.306 8.306 8.177 0.129 RESID 51 (V): HA 4.196 4.196 4.365 -0.169 RESID 51 (V): H 7.790 7.790 7.498 0.292 RESID 52 (T): HA 4.322 4.322 4.281 0.041 RESID 52 (T): H 8.194 8.194 8.125 0.069 RESID 53 (N): HA 4.777 4.777 4.803 -0.026 RESID 53 (N): H 8.364 8.364 8.243 0.121 RESID 54 (T): HA 4.340 4.340 4.370 -0.030 RESID 54 (T): H 8.201 8.201 7.420 0.781 RESID 55 (G): H 8.354 8.354 8.992 -0.638 RESID 56 (N): HA 4.729 4.729 4.752 -0.023 RESID 56 (N): H 8.397 8.397 7.681 0.716 RESID 57 (S): HA 4.485 4.485 4.491 -0.006 RESID 57 (S): H 8.205 8.205 8.557 -0.352 RESID 58 (G): H 8.144 8.144 8.363 -0.219 RESID 59 (L): HA 4.485 4.485 4.345 0.140 RESID 59 (L): H 8.460 8.460 7.766 0.694 RESID 60 (I): HA 4.794 4.794 4.404 0.390 RESID 60 (I): H 8.195 8.195 7.729 0.466 RESID 61 (I): HA 4.151 4.151 4.262 -0.111 RESID 61 (I): H 8.802 8.802 8.822 -0.020 RESID 62 (N): HA 4.617 4.617 4.571 0.046 RESID 62 (N): H 8.607 8.607 9.010 -0.403 RESID 63 (A): HA 3.772 3.772 3.817 -0.045 RESID 63 (A): H 8.735 8.735 8.405 0.330 RESID 64 (A): HA 4.211 4.211 4.066 0.145 RESID 64 (A): H 8.354 8.354 8.171 0.183 RESID 65 (N): HA 4.849 4.849 4.678 0.171 RESID 65 (N): H 8.151 8.151 8.169 -0.018 RESID 66 (C): HA 5.624 5.624 4.809 0.815 RESID 66 (C): H 7.698 7.698 7.554 0.144 RESID 67 (V): HA 4.248 4.248 4.321 -0.073 RESID 67 (V): H 8.742 8.742 8.376 0.366 N HA C CA CB H RESID 3 (T): ----- 0.177 ----- ----- ----- 0.058 RESID 4 (T): ----- -0.052 ----- ----- ----- 0.219 RESID 5 (I): ----- -0.307 ----- ----- ----- -0.087 RESID 6 (G): ----- ----- ----- ----- ----- 0.544 RESID 7 (P): ----- -0.128 ----- ----- ----- ----- RESID 8 (N): ----- 0.226 ----- ----- ----- 0.229 RESID 9 (T): ----- -0.430 ----- ----- ----- -0.216 RESID 10 (C): ----- 0.222 ----- ----- ----- 0.169 RESID 11 (S): ----- -0.334 ----- ----- ----- -0.411 RESID 12 (I): ----- -0.384 ----- ----- ----- -0.395 RESID 13 (D): ----- -0.232 ----- ----- ----- 0.107 RESID 14 (D): ----- 0.185 ----- ----- ----- 0.394 RESID 15 (Y): ----- -0.022 ----- ----- ----- -0.022 RESID 16 (K): ----- -0.088 ----- ----- ----- -0.446 RESID 17 (P): ----- 0.796 ----- ----- ----- ----- RESID 18 (Y): ----- -0.540 ----- ----- ----- 0.942 RESID 19 (C): ----- 0.094 ----- ----- ----- -0.208 RESID 20 (C): ----- 1.058 ----- ----- ----- 0.981 RESID 21 (Q): ----- -0.001 ----- ----- ----- 0.123 RESID 22 (S): ----- -0.216 ----- ----- ----- -0.222 RESID 23 (M): ----- 0.274 ----- ----- ----- -0.192 RESID 24 (S): ----- -0.279 ----- ----- ----- 0.644 RESID 25 (G): ----- ----- ----- ----- ----- 0.311 RESID 26 (S): ----- -0.048 ----- ----- ----- 0.202 RESID 27 (A): ----- 0.089 ----- ----- ----- 0.014 RESID 28 (S): ----- 0.226 ----- ----- ----- 0.314 RESID 29 (L): ----- 0.003 ----- ----- ----- 0.806 RESID 30 (G): ----- ----- ----- ----- ----- 0.269 RESID 31 (C): ----- 1.019 ----- ----- ----- 0.595 RESID 32 (V): ----- 0.355 ----- ----- ----- 0.676 RESID 33 (V): ----- -0.766 ----- ----- ----- -0.024 RESID 34 (G): ----- ----- ----- ----- ----- -0.476 RESID 35 (V): ----- -0.064 ----- ----- ----- -0.138 RESID 36 (I): ----- -0.764 ----- ----- ----- 0.062 RESID 37 (G): ----- ----- ----- ----- ----- 0.408 RESID 38 (S): ----- -0.362 ----- ----- ----- 0.350 RESID 39 (Q): ----- -0.332 ----- ----- ----- 0.022 RESID 40 (C): ----- 0.351 ----- ----- ----- 0.361 RESID 41 (G): ----- ----- ----- ----- ----- 0.558 RESID 42 (A): ----- 0.158 ----- ----- ----- -0.471 RESID 43 (S): ----- 0.050 ----- ----- ----- 0.290 RESID 44 (V): ----- 0.754 ----- ----- ----- -0.016 RESID 45 (K): ----- 0.133 ----- ----- ----- -0.018 RESID 46 (C): ----- 0.629 ----- ----- ----- 0.013 RESID 47 (C): ----- 0.454 ----- ----- ----- 0.958 RESID 48 (K): ----- -0.431 ----- ----- ----- -0.396 RESID 49 (D): ----- -0.049 ----- ----- ----- -0.169 RESID 50 (D): ----- -0.056 ----- ----- ----- 0.129 RESID 51 (V): ----- -0.169 ----- ----- ----- 0.292 RESID 52 (T): ----- 0.041 ----- ----- ----- 0.069 RESID 53 (N): ----- -0.026 ----- ----- ----- 0.121 RESID 54 (T): ----- -0.030 ----- ----- ----- 0.781 RESID 55 (G): ----- ----- ----- ----- ----- -0.638 RESID 56 (N): ----- -0.023 ----- ----- ----- 0.716 RESID 57 (S): ----- -0.006 ----- ----- ----- -0.352 RESID 58 (G): ----- ----- ----- ----- ----- -0.219 RESID 59 (L): ----- 0.140 ----- ----- ----- 0.694 RESID 60 (I): ----- 0.390 ----- ----- ----- 0.466 RESID 61 (I): ----- -0.111 ----- ----- ----- -0.020 RESID 62 (N): ----- 0.046 ----- ----- ----- -0.403 RESID 63 (A): ----- -0.045 ----- ----- ----- 0.330 RESID 64 (A): ----- 0.145 ----- ----- ----- 0.183 RESID 65 (N): ----- 0.171 ----- ----- ----- -0.018 RESID 66 (C): ----- 0.815 ----- ----- ----- 0.144 RESID 67 (V): ----- -0.073 ----- ----- ----- 0.366 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 74 Average Difference: -0.012 +/- 0.392 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: 0.415 ppm Count: 64 Average Difference: -0.155 +/- 0.388 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.747 -0.185 RESID 2 (A): H 8.617 8.617 8.248 0.369 RESID 3 (T): HA 4.394 4.394 4.347 0.047 RESID 3 (T): H 8.142 8.142 7.998 0.144 RESID 4 (T): HA 4.615 4.615 4.702 -0.087 RESID 4 (T): H 8.659 8.659 8.623 0.036 RESID 5 (I): HA 3.832 3.832 4.320 -0.488 RESID 5 (I): H 8.634 8.634 9.170 -0.536 RESID 6 (G): H 8.828 8.828 8.560 0.268 RESID 7 (P): HA 4.254 4.254 4.172 0.082 RESID 8 (N): HA 4.846 4.846 4.712 0.134 RESID 8 (N): H 8.536 8.536 8.484 0.052 RESID 9 (T): HA 3.758 3.758 4.339 -0.581 RESID 9 (T): H 7.559 7.559 7.650 -0.091 RESID 10 (C): HA 4.897 4.897 4.770 0.127 RESID 10 (C): H 8.554 8.554 7.879 0.675 RESID 11 (S): HA 4.441 4.441 4.774 -0.333 RESID 11 (S): H 8.488 8.488 8.538 -0.050 RESID 12 (I): HA 4.126 4.126 4.135 -0.009 RESID 12 (I): H 7.392 7.392 8.091 -0.699 RESID 13 (D): HA 4.361 4.361 4.516 -0.155 RESID 13 (D): H 8.694 8.694 7.897 0.797 RESID 14 (D): HA 4.373 4.373 4.553 -0.180 RESID 14 (D): H 8.640 8.640 8.405 0.235 RESID 15 (Y): HA 4.639 4.639 4.928 -0.289 RESID 15 (Y): H 7.970 7.970 8.017 -0.047 RESID 16 (K): HA 4.794 4.794 4.878 -0.084 RESID 16 (K): H 8.655 8.655 9.131 -0.476 RESID 17 (P): HA 5.205 5.205 4.650 0.555 RESID 18 (Y): HA 4.653 4.653 5.252 -0.599 RESID 18 (Y): H 9.475 9.475 9.217 0.258 RESID 19 (C): HA 5.358 5.358 4.818 0.540 RESID 19 (C): H 9.004 9.004 9.250 -0.246 RESID 20 (C): HA 5.597 5.597 4.846 0.751 RESID 20 (C): H 9.838 9.838 9.325 0.513 RESID 21 (Q): HA 4.620 4.620 4.685 -0.065 RESID 21 (Q): H 8.900 8.900 8.420 0.480 RESID 22 (S): HA 4.461 4.461 4.203 0.258 RESID 22 (S): H 8.529 8.529 8.871 -0.342 RESID 23 (M): HA 4.632 4.632 5.084 -0.452 RESID 23 (M): H 8.566 8.566 7.703 0.863 RESID 24 (S): HA 4.254 4.254 4.502 -0.248 RESID 24 (S): H 8.534 8.534 8.805 -0.271 RESID 25 (G): H 8.729 8.729 8.669 0.060 RESID 26 (S): HA 4.575 4.575 4.595 -0.020 RESID 26 (S): H 7.873 7.873 7.600 0.273 RESID 27 (A): HA 4.487 4.487 4.583 -0.096 RESID 27 (A): H 8.435 8.435 8.310 0.125 RESID 28 (S): HA 4.650 4.650 4.537 0.113 RESID 28 (S): H 8.134 8.134 7.665 0.469 RESID 29 (L): HA 4.635 4.635 4.509 0.126 RESID 29 (L): H 8.763 8.763 8.741 0.022 RESID 30 (G): H 8.580 8.580 8.940 -0.360 RESID 31 (C): HA 5.662 5.662 4.616 1.046 RESID 31 (C): H 8.786 8.786 7.904 0.882 RESID 32 (V): HA 4.724 4.724 4.545 0.179 RESID 32 (V): H 8.361 8.361 8.704 -0.343 RESID 33 (V): HA 3.370 3.370 3.622 -0.252 RESID 33 (V): H 8.635 8.635 8.514 0.121 RESID 34 (G): H 8.088 8.088 8.235 -0.147 RESID 35 (V): HA 3.925 3.925 3.981 -0.056 RESID 35 (V): H 7.785 7.785 7.873 -0.088 RESID 36 (I): HA 3.360 3.360 3.817 -0.457 RESID 36 (I): H 8.614 8.614 8.559 0.055 RESID 37 (G): H 9.037 9.037 8.999 0.038 RESID 38 (S): HA 4.495 4.495 4.828 -0.333 RESID 38 (S): H 8.150 8.150 7.948 0.202 RESID 39 (Q): HA 4.825 4.825 4.814 0.011 RESID 39 (Q): H 8.429 8.429 8.498 -0.069 RESID 40 (C): HA 4.987 4.987 4.789 0.198 RESID 40 (C): H 8.974 8.974 9.156 -0.182 RESID 41 (G): H 9.375 9.375 8.880 0.495 RESID 42 (A): HA 4.658 4.658 4.576 0.082 RESID 42 (A): H 7.131 7.131 7.234 -0.103 RESID 43 (S): HA 4.748 4.748 4.375 0.373 RESID 43 (S): H 8.325 8.325 8.350 -0.025 RESID 44 (V): HA 4.652 4.652 4.184 0.468 RESID 44 (V): H 8.784 8.784 8.311 0.473 RESID 45 (K): HA 4.821 4.821 4.609 0.212 RESID 45 (K): H 9.015 9.015 9.217 -0.202 RESID 46 (C): HA 5.493 5.493 5.439 0.054 RESID 46 (C): H 8.943 8.943 8.607 0.336 RESID 47 (C): HA 5.677 5.677 5.569 0.108 RESID 47 (C): H 9.513 9.513 8.881 0.632 RESID 48 (K): HA 4.020 4.020 5.478 -1.458 RESID 48 (K): H 8.226 8.226 8.569 -0.343 RESID 49 (D): HA 4.570 4.570 4.635 -0.065 RESID 49 (D): H 8.375 8.375 8.844 -0.469 RESID 50 (D): HA 4.719 4.719 4.703 0.016 RESID 50 (D): H 8.306 8.306 8.139 0.167 RESID 51 (V): HA 4.196 4.196 4.310 -0.114 RESID 51 (V): H 7.790 7.790 7.559 0.231 RESID 52 (T): HA 4.322 4.322 4.358 -0.036 RESID 52 (T): H 8.194 8.194 8.539 -0.345 RESID 53 (N): HA 4.777 4.777 4.476 0.301 RESID 53 (N): H 8.364 8.364 8.567 -0.203 RESID 54 (T): HA 4.340 4.340 4.404 -0.064 RESID 54 (T): H 8.201 8.201 8.309 -0.108 RESID 55 (G): H 8.354 8.354 8.043 0.311 RESID 56 (N): HA 4.729 4.729 4.423 0.306 RESID 56 (N): H 8.397 8.397 8.375 0.022 RESID 57 (S): HA 4.485 4.485 4.460 0.025 RESID 57 (S): H 8.205 8.205 7.720 0.485 RESID 58 (G): H 8.144 8.144 7.352 0.792 RESID 59 (L): HA 4.485 4.485 4.648 -0.163 RESID 59 (L): H 8.460 8.460 8.569 -0.109 RESID 60 (I): HA 4.794 4.794 4.145 0.649 RESID 60 (I): H 8.195 8.195 8.117 0.078 RESID 61 (I): HA 4.151 4.151 4.347 -0.196 RESID 61 (I): H 8.802 8.802 7.806 0.996 RESID 62 (N): HA 4.617 4.617 4.646 -0.029 RESID 62 (N): H 8.607 8.607 8.842 -0.235 RESID 63 (A): HA 3.772 3.772 4.220 -0.448 RESID 63 (A): H 8.735 8.735 8.552 0.183 RESID 64 (A): HA 4.211 4.211 4.466 -0.255 RESID 64 (A): H 8.354 8.354 7.787 0.567 RESID 65 (N): HA 4.849 4.849 4.850 -0.001 RESID 65 (N): H 8.151 8.151 8.365 -0.214 RESID 66 (C): HA 5.624 5.624 5.074 0.550 RESID 66 (C): H 7.698 7.698 7.675 0.024 RESID 67 (V): HA 4.248 4.248 3.784 0.464 RESID 67 (V): H 8.742 8.742 8.214 0.528 N HA C CA CB H RESID 3 (T): ----- 0.047 ----- ----- ----- 0.144 RESID 4 (T): ----- -0.087 ----- ----- ----- 0.036 RESID 5 (I): ----- -0.488 ----- ----- ----- -0.536 RESID 6 (G): ----- ----- ----- ----- ----- 0.268 RESID 7 (P): ----- 0.082 ----- ----- ----- ----- RESID 8 (N): ----- 0.134 ----- ----- ----- 0.052 RESID 9 (T): ----- -0.581 ----- ----- ----- -0.091 RESID 10 (C): ----- 0.127 ----- ----- ----- 0.675 RESID 11 (S): ----- -0.333 ----- ----- ----- -0.050 RESID 12 (I): ----- -0.009 ----- ----- ----- -0.699 RESID 13 (D): ----- -0.155 ----- ----- ----- 0.797 RESID 14 (D): ----- -0.180 ----- ----- ----- 0.235 RESID 15 (Y): ----- -0.289 ----- ----- ----- -0.047 RESID 16 (K): ----- -0.084 ----- ----- ----- -0.476 RESID 17 (P): ----- 0.555 ----- ----- ----- ----- RESID 18 (Y): ----- -0.599 ----- ----- ----- 0.258 RESID 19 (C): ----- 0.540 ----- ----- ----- -0.246 RESID 20 (C): ----- 0.751 ----- ----- ----- 0.513 RESID 21 (Q): ----- -0.065 ----- ----- ----- 0.480 RESID 22 (S): ----- 0.258 ----- ----- ----- -0.342 RESID 23 (M): ----- -0.452 ----- ----- ----- 0.863 RESID 24 (S): ----- -0.248 ----- ----- ----- -0.271 RESID 25 (G): ----- ----- ----- ----- ----- 0.060 RESID 26 (S): ----- -0.020 ----- ----- ----- 0.273 RESID 27 (A): ----- -0.096 ----- ----- ----- 0.125 RESID 28 (S): ----- 0.113 ----- ----- ----- 0.469 RESID 29 (L): ----- 0.126 ----- ----- ----- 0.022 RESID 30 (G): ----- ----- ----- ----- ----- -0.360 RESID 31 (C): ----- 1.046 ----- ----- ----- 0.882 RESID 32 (V): ----- 0.179 ----- ----- ----- -0.343 RESID 33 (V): ----- -0.252 ----- ----- ----- 0.121 RESID 34 (G): ----- ----- ----- ----- ----- -0.147 RESID 35 (V): ----- -0.056 ----- ----- ----- -0.088 RESID 36 (I): ----- -0.457 ----- ----- ----- 0.055 RESID 37 (G): ----- ----- ----- ----- ----- 0.038 RESID 38 (S): ----- -0.333 ----- ----- ----- 0.202 RESID 39 (Q): ----- 0.011 ----- ----- ----- -0.069 RESID 40 (C): ----- 0.198 ----- ----- ----- -0.182 RESID 41 (G): ----- ----- ----- ----- ----- 0.495 RESID 42 (A): ----- 0.082 ----- ----- ----- -0.103 RESID 43 (S): ----- 0.373 ----- ----- ----- -0.025 RESID 44 (V): ----- 0.468 ----- ----- ----- 0.473 RESID 45 (K): ----- 0.212 ----- ----- ----- -0.202 RESID 46 (C): ----- 0.054 ----- ----- ----- 0.336 RESID 47 (C): ----- 0.108 ----- ----- ----- 0.632 RESID 48 (K): ----- -1.458 ----- ----- ----- -0.343 RESID 49 (D): ----- -0.065 ----- ----- ----- -0.469 RESID 50 (D): ----- 0.016 ----- ----- ----- 0.167 RESID 51 (V): ----- -0.114 ----- ----- ----- 0.231 RESID 52 (T): ----- -0.036 ----- ----- ----- -0.345 RESID 53 (N): ----- 0.301 ----- ----- ----- -0.203 RESID 54 (T): ----- -0.064 ----- ----- ----- -0.108 RESID 55 (G): ----- ----- ----- ----- ----- 0.311 RESID 56 (N): ----- 0.306 ----- ----- ----- 0.022 RESID 57 (S): ----- 0.025 ----- ----- ----- 0.485 RESID 58 (G): ----- ----- ----- ----- ----- 0.792 RESID 59 (L): ----- -0.163 ----- ----- ----- -0.109 RESID 60 (I): ----- 0.649 ----- ----- ----- 0.078 RESID 61 (I): ----- -0.196 ----- ----- ----- 0.996 RESID 62 (N): ----- -0.029 ----- ----- ----- -0.235 RESID 63 (A): ----- -0.448 ----- ----- ----- 0.183 RESID 64 (A): ----- -0.255 ----- ----- ----- 0.567 RESID 65 (N): ----- -0.001 ----- ----- ----- -0.214 RESID 66 (C): ----- 0.550 ----- ----- ----- 0.024 RESID 67 (V): ----- 0.464 ----- ----- ----- 0.528 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 74 Average Difference: -0.016 +/- 0.402 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: 0.390 ppm Count: 64 Average Difference: -0.109 +/- 0.378 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 5.120 -0.558 RESID 2 (A): H 8.617 8.617 7.962 0.655 RESID 3 (T): HA 4.394 4.394 4.501 -0.107 RESID 3 (T): H 8.142 8.142 8.381 -0.239 RESID 4 (T): HA 4.615 4.615 4.669 -0.054 RESID 4 (T): H 8.659 8.659 8.453 0.206 RESID 5 (I): HA 3.832 3.832 4.174 -0.342 RESID 5 (I): H 8.634 8.634 9.029 -0.395 RESID 6 (G): H 8.828 8.828 8.405 0.423 RESID 7 (P): HA 4.254 4.254 4.186 0.068 RESID 8 (N): HA 4.846 4.846 4.647 0.199 RESID 8 (N): H 8.536 8.536 8.400 0.136 RESID 9 (T): HA 3.758 3.758 4.232 -0.474 RESID 9 (T): H 7.559 7.559 7.775 -0.216 RESID 10 (C): HA 4.897 4.897 4.825 0.072 RESID 10 (C): H 8.554 8.554 7.795 0.759 RESID 11 (S): HA 4.441 4.441 4.675 -0.234 RESID 11 (S): H 8.488 8.488 8.691 -0.203 RESID 12 (I): HA 4.126 4.126 4.111 0.015 RESID 12 (I): H 7.392 7.392 8.033 -0.641 RESID 13 (D): HA 4.361 4.361 4.563 -0.202 RESID 13 (D): H 8.694 8.694 7.623 1.071 RESID 14 (D): HA 4.373 4.373 4.550 -0.177 RESID 14 (D): H 8.640 8.640 8.420 0.220 RESID 15 (Y): HA 4.639 4.639 4.715 -0.076 RESID 15 (Y): H 7.970 7.970 7.634 0.336 RESID 16 (K): HA 4.794 4.794 4.807 -0.013 RESID 16 (K): H 8.655 8.655 8.798 -0.143 RESID 17 (P): HA 5.205 5.205 4.849 0.356 RESID 18 (Y): HA 4.653 4.653 5.009 -0.356 RESID 18 (Y): H 9.475 9.475 9.236 0.239 RESID 19 (C): HA 5.358 5.358 4.772 0.586 RESID 19 (C): H 9.004 9.004 9.175 -0.171 RESID 20 (C): HA 5.597 5.597 4.476 1.121 RESID 20 (C): H 9.838 9.838 9.139 0.699 RESID 21 (Q): HA 4.620 4.620 4.301 0.319 RESID 21 (Q): H 8.900 8.900 8.540 0.360 RESID 22 (S): HA 4.461 4.461 4.406 0.055 RESID 22 (S): H 8.529 8.529 8.839 -0.310 RESID 23 (M): HA 4.632 4.632 4.414 0.218 RESID 23 (M): H 8.566 8.566 8.059 0.507 RESID 24 (S): HA 4.254 4.254 4.219 0.035 RESID 24 (S): H 8.534 8.534 8.186 0.348 RESID 25 (G): H 8.729 8.729 8.066 0.663 RESID 26 (S): HA 4.575 4.575 4.378 0.197 RESID 26 (S): H 7.873 7.873 8.057 -0.184 RESID 27 (A): HA 4.487 4.487 4.290 0.197 RESID 27 (A): H 8.435 8.435 8.426 0.009 RESID 28 (S): HA 4.650 4.650 4.477 0.173 RESID 28 (S): H 8.134 8.134 7.579 0.555 RESID 29 (L): HA 4.635 4.635 4.617 0.018 RESID 29 (L): H 8.763 8.763 7.809 0.954 RESID 30 (G): H 8.580 8.580 8.133 0.447 RESID 31 (C): HA 5.662 5.662 4.597 1.065 RESID 31 (C): H 8.786 8.786 7.623 1.163 RESID 32 (V): HA 4.724 4.724 4.453 0.271 RESID 32 (V): H 8.361 8.361 7.869 0.492 RESID 33 (V): HA 3.370 3.370 3.880 -0.510 RESID 33 (V): H 8.635 8.635 8.735 -0.100 RESID 34 (G): H 8.088 8.088 8.645 -0.556 RESID 35 (V): HA 3.925 3.925 4.004 -0.079 RESID 35 (V): H 7.785 7.785 7.624 0.161 RESID 36 (I): HA 3.360 3.360 3.892 -0.532 RESID 36 (I): H 8.614 8.614 8.335 0.279 RESID 37 (G): H 9.037 9.037 8.862 0.175 RESID 38 (S): HA 4.495 4.495 4.853 -0.358 RESID 38 (S): H 8.150 8.150 7.986 0.164 RESID 39 (Q): HA 4.825 4.825 5.513 -0.688 RESID 39 (Q): H 8.429 8.429 8.381 0.048 RESID 40 (C): HA 4.987 4.987 4.752 0.235 RESID 40 (C): H 8.974 8.974 8.525 0.449 RESID 41 (G): H 9.375 9.375 8.804 0.571 RESID 42 (A): HA 4.658 4.658 4.705 -0.047 RESID 42 (A): H 7.131 7.131 7.377 -0.246 RESID 43 (S): HA 4.748 4.748 4.480 0.268 RESID 43 (S): H 8.325 8.325 8.381 -0.056 RESID 44 (V): HA 4.652 4.652 4.502 0.150 RESID 44 (V): H 8.784 8.784 7.921 0.863 RESID 45 (K): HA 4.821 4.821 4.642 0.179 RESID 45 (K): H 9.015 9.015 9.144 -0.129 RESID 46 (C): HA 5.493 5.493 5.673 -0.180 RESID 46 (C): H 8.943 8.943 8.522 0.421 RESID 47 (C): HA 5.677 5.677 5.000 0.677 RESID 47 (C): H 9.513 9.513 9.009 0.504 RESID 48 (K): HA 4.020 4.020 4.768 -0.748 RESID 48 (K): H 8.226 8.226 8.092 0.134 RESID 49 (D): HA 4.570 4.570 4.601 -0.031 RESID 49 (D): H 8.375 8.375 8.699 -0.324 RESID 50 (D): HA 4.719 4.719 4.548 0.171 RESID 50 (D): H 8.306 8.306 8.295 0.011 RESID 51 (V): HA 4.196 4.196 4.263 -0.067 RESID 51 (V): H 7.790 7.790 8.230 -0.441 RESID 52 (T): HA 4.322 4.322 4.298 0.024 RESID 52 (T): H 8.194 8.194 8.039 0.155 RESID 53 (N): HA 4.777 4.777 4.551 0.226 RESID 53 (N): H 8.364 8.364 8.257 0.107 RESID 54 (T): HA 4.340 4.340 4.365 -0.025 RESID 54 (T): H 8.201 8.201 8.271 -0.070 RESID 55 (G): H 8.354 8.354 8.184 0.170 RESID 56 (N): HA 4.729 4.729 4.965 -0.236 RESID 56 (N): H 8.397 8.397 8.037 0.360 RESID 57 (S): HA 4.485 4.485 4.412 0.073 RESID 57 (S): H 8.205 8.205 8.331 -0.126 RESID 58 (G): H 8.144 8.144 8.300 -0.156 RESID 59 (L): HA 4.485 4.485 4.362 0.123 RESID 59 (L): H 8.460 8.460 8.456 0.004 RESID 60 (I): HA 4.794 4.794 4.596 0.198 RESID 60 (I): H 8.195 8.195 8.231 -0.036 RESID 61 (I): HA 4.151 4.151 4.534 -0.383 RESID 61 (I): H 8.802 8.802 8.160 0.642 RESID 62 (N): HA 4.617 4.617 4.793 -0.176 RESID 62 (N): H 8.607 8.607 8.666 -0.059 RESID 63 (A): HA 3.772 3.772 4.031 -0.259 RESID 63 (A): H 8.735 8.735 8.630 0.105 RESID 64 (A): HA 4.211 4.211 4.274 -0.063 RESID 64 (A): H 8.354 8.354 8.032 0.322 RESID 65 (N): HA 4.849 4.849 4.832 0.017 RESID 65 (N): H 8.151 8.151 7.720 0.431 RESID 66 (C): HA 5.624 5.624 4.723 0.901 RESID 66 (C): H 7.698 7.698 7.211 0.487 RESID 67 (V): HA 4.248 4.248 3.765 0.483 RESID 67 (V): H 8.742 8.742 7.976 0.766 N HA C CA CB H RESID 3 (T): ----- -0.107 ----- ----- ----- -0.239 RESID 4 (T): ----- -0.054 ----- ----- ----- 0.206 RESID 5 (I): ----- -0.342 ----- ----- ----- -0.395 RESID 6 (G): ----- ----- ----- ----- ----- 0.423 RESID 7 (P): ----- 0.068 ----- ----- ----- ----- RESID 8 (N): ----- 0.199 ----- ----- ----- 0.136 RESID 9 (T): ----- -0.474 ----- ----- ----- -0.216 RESID 10 (C): ----- 0.072 ----- ----- ----- 0.759 RESID 11 (S): ----- -0.234 ----- ----- ----- -0.203 RESID 12 (I): ----- 0.015 ----- ----- ----- -0.641 RESID 13 (D): ----- -0.202 ----- ----- ----- 1.071 RESID 14 (D): ----- -0.177 ----- ----- ----- 0.220 RESID 15 (Y): ----- -0.076 ----- ----- ----- 0.336 RESID 16 (K): ----- -0.013 ----- ----- ----- -0.143 RESID 17 (P): ----- 0.356 ----- ----- ----- ----- RESID 18 (Y): ----- -0.356 ----- ----- ----- 0.239 RESID 19 (C): ----- 0.586 ----- ----- ----- -0.171 RESID 20 (C): ----- 1.121 ----- ----- ----- 0.699 RESID 21 (Q): ----- 0.319 ----- ----- ----- 0.360 RESID 22 (S): ----- 0.055 ----- ----- ----- -0.310 RESID 23 (M): ----- 0.218 ----- ----- ----- 0.507 RESID 24 (S): ----- 0.035 ----- ----- ----- 0.348 RESID 25 (G): ----- ----- ----- ----- ----- 0.663 RESID 26 (S): ----- 0.197 ----- ----- ----- -0.184 RESID 27 (A): ----- 0.197 ----- ----- ----- 0.009 RESID 28 (S): ----- 0.173 ----- ----- ----- 0.555 RESID 29 (L): ----- 0.018 ----- ----- ----- 0.954 RESID 30 (G): ----- ----- ----- ----- ----- 0.447 RESID 31 (C): ----- 1.065 ----- ----- ----- 1.163 RESID 32 (V): ----- 0.271 ----- ----- ----- 0.492 RESID 33 (V): ----- -0.510 ----- ----- ----- -0.100 RESID 34 (G): ----- ----- ----- ----- ----- -0.556 RESID 35 (V): ----- -0.079 ----- ----- ----- 0.161 RESID 36 (I): ----- -0.532 ----- ----- ----- 0.279 RESID 37 (G): ----- ----- ----- ----- ----- 0.175 RESID 38 (S): ----- -0.358 ----- ----- ----- 0.164 RESID 39 (Q): ----- -0.688 ----- ----- ----- 0.048 RESID 40 (C): ----- 0.235 ----- ----- ----- 0.449 RESID 41 (G): ----- ----- ----- ----- ----- 0.571 RESID 42 (A): ----- -0.047 ----- ----- ----- -0.246 RESID 43 (S): ----- 0.268 ----- ----- ----- -0.056 RESID 44 (V): ----- 0.150 ----- ----- ----- 0.863 RESID 45 (K): ----- 0.179 ----- ----- ----- -0.129 RESID 46 (C): ----- -0.180 ----- ----- ----- 0.421 RESID 47 (C): ----- 0.677 ----- ----- ----- 0.504 RESID 48 (K): ----- -0.748 ----- ----- ----- 0.134 RESID 49 (D): ----- -0.031 ----- ----- ----- -0.324 RESID 50 (D): ----- 0.171 ----- ----- ----- 0.011 RESID 51 (V): ----- -0.067 ----- ----- ----- -0.441 RESID 52 (T): ----- 0.024 ----- ----- ----- 0.155 RESID 53 (N): ----- 0.226 ----- ----- ----- 0.107 RESID 54 (T): ----- -0.025 ----- ----- ----- -0.070 RESID 55 (G): ----- ----- ----- ----- ----- 0.170 RESID 56 (N): ----- -0.236 ----- ----- ----- 0.360 RESID 57 (S): ----- 0.073 ----- ----- ----- -0.126 RESID 58 (G): ----- ----- ----- ----- ----- -0.156 RESID 59 (L): ----- 0.123 ----- ----- ----- 0.004 RESID 60 (I): ----- 0.198 ----- ----- ----- -0.036 RESID 61 (I): ----- -0.383 ----- ----- ----- 0.642 RESID 62 (N): ----- -0.176 ----- ----- ----- -0.059 RESID 63 (A): ----- -0.259 ----- ----- ----- 0.105 RESID 64 (A): ----- -0.063 ----- ----- ----- 0.322 RESID 65 (N): ----- 0.017 ----- ----- ----- 0.431 RESID 66 (C): ----- 0.901 ----- ----- ----- 0.487 RESID 67 (V): ----- 0.483 ----- ----- ----- 0.766 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 74 Average Difference: -0.003 +/- 0.395 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: 0.439 ppm Count: 64 Average Difference: -0.199 +/- 0.394 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.759 -0.197 RESID 2 (A): H 8.617 8.617 8.355 0.262 RESID 3 (T): HA 4.394 4.394 4.281 0.113 RESID 3 (T): H 8.142 8.142 8.043 0.099 RESID 4 (T): HA 4.615 4.615 4.600 0.015 RESID 4 (T): H 8.659 8.659 8.518 0.141 RESID 5 (I): HA 3.832 3.832 4.263 -0.431 RESID 5 (I): H 8.634 8.634 8.994 -0.360 RESID 6 (G): H 8.828 8.828 8.360 0.468 RESID 7 (P): HA 4.254 4.254 4.155 0.099 RESID 8 (N): HA 4.846 4.846 4.636 0.210 RESID 8 (N): H 8.536 8.536 8.362 0.174 RESID 9 (T): HA 3.758 3.758 4.253 -0.495 RESID 9 (T): H 7.559 7.559 7.993 -0.434 RESID 10 (C): HA 4.897 4.897 4.648 0.249 RESID 10 (C): H 8.554 8.554 8.488 0.066 RESID 11 (S): HA 4.441 4.441 4.652 -0.211 RESID 11 (S): H 8.488 8.488 8.873 -0.385 RESID 12 (I): HA 4.126 4.126 4.148 -0.022 RESID 12 (I): H 7.392 7.392 8.099 -0.707 RESID 13 (D): HA 4.361 4.361 4.556 -0.195 RESID 13 (D): H 8.694 8.694 7.765 0.929 RESID 14 (D): HA 4.373 4.373 4.582 -0.209 RESID 14 (D): H 8.640 8.640 8.284 0.356 RESID 15 (Y): HA 4.639 4.639 4.924 -0.285 RESID 15 (Y): H 7.970 7.970 7.158 0.812 RESID 16 (K): HA 4.794 4.794 4.991 -0.197 RESID 16 (K): H 8.655 8.655 9.311 -0.656 RESID 17 (P): HA 5.205 5.205 4.473 0.732 RESID 18 (Y): HA 4.653 4.653 4.969 -0.316 RESID 18 (Y): H 9.475 9.475 9.119 0.356 RESID 19 (C): HA 5.358 5.358 4.862 0.496 RESID 19 (C): H 9.004 9.004 9.273 -0.269 RESID 20 (C): HA 5.597 5.597 4.575 1.022 RESID 20 (C): H 9.838 9.838 8.643 1.195 RESID 21 (Q): HA 4.620 4.620 4.286 0.334 RESID 21 (Q): H 8.900 8.900 8.506 0.394 RESID 22 (S): HA 4.461 4.461 4.648 -0.187 RESID 22 (S): H 8.529 8.529 8.185 0.344 RESID 23 (M): HA 4.632 4.632 4.795 -0.163 RESID 23 (M): H 8.566 8.566 8.780 -0.214 RESID 24 (S): HA 4.254 4.254 4.359 -0.105 RESID 24 (S): H 8.534 8.534 8.526 0.008 RESID 25 (G): H 8.729 8.729 8.430 0.299 RESID 26 (S): HA 4.575 4.575 4.109 0.466 RESID 26 (S): H 7.873 7.873 8.400 -0.527 RESID 27 (A): HA 4.487 4.487 4.240 0.247 RESID 27 (A): H 8.435 8.435 8.516 -0.081 RESID 28 (S): HA 4.650 4.650 4.507 0.143 RESID 28 (S): H 8.134 8.134 7.872 0.262 RESID 29 (L): HA 4.635 4.635 4.339 0.296 RESID 29 (L): H 8.763 8.763 8.774 -0.011 RESID 30 (G): H 8.580 8.580 8.599 -0.019 RESID 31 (C): HA 5.662 5.662 4.673 0.989 RESID 31 (C): H 8.786 8.786 8.313 0.473 RESID 32 (V): HA 4.724 4.724 4.506 0.218 RESID 32 (V): H 8.361 8.361 7.846 0.515 RESID 33 (V): HA 3.370 3.370 3.770 -0.400 RESID 33 (V): H 8.635 8.635 8.861 -0.226 RESID 34 (G): H 8.088 8.088 8.381 -0.293 RESID 35 (V): HA 3.925 3.925 4.069 -0.144 RESID 35 (V): H 7.785 7.785 7.882 -0.097 RESID 36 (I): HA 3.360 3.360 3.880 -0.520 RESID 36 (I): H 8.614 8.614 8.428 0.186 RESID 37 (G): H 9.037 9.037 9.083 -0.046 RESID 38 (S): HA 4.495 4.495 4.686 -0.191 RESID 38 (S): H 8.150 8.150 7.942 0.208 RESID 39 (Q): HA 4.825 4.825 4.931 -0.106 RESID 39 (Q): H 8.429 8.429 8.447 -0.018 RESID 40 (C): HA 4.987 4.987 4.668 0.319 RESID 40 (C): H 8.974 8.974 8.787 0.187 RESID 41 (G): H 9.375 9.375 8.845 0.530 RESID 42 (A): HA 4.658 4.658 4.571 0.087 RESID 42 (A): H 7.131 7.131 7.420 -0.289 RESID 43 (S): HA 4.748 4.748 4.546 0.202 RESID 43 (S): H 8.325 8.325 8.404 -0.079 RESID 44 (V): HA 4.652 4.652 4.165 0.487 RESID 44 (V): H 8.784 8.784 8.545 0.239 RESID 45 (K): HA 4.821 4.821 4.843 -0.022 RESID 45 (K): H 9.015 9.015 8.976 0.039 RESID 46 (C): HA 5.493 5.493 4.918 0.575 RESID 46 (C): H 8.943 8.943 8.641 0.302 RESID 47 (C): HA 5.677 5.677 4.952 0.725 RESID 47 (C): H 9.513 9.513 8.263 1.250 RESID 48 (K): HA 4.020 4.020 5.212 -1.192 RESID 48 (K): H 8.226 8.226 8.270 -0.044 RESID 49 (D): HA 4.570 4.570 4.461 0.109 RESID 49 (D): H 8.375 8.375 8.492 -0.117 RESID 50 (D): HA 4.719 4.719 4.370 0.349 RESID 50 (D): H 8.306 8.306 8.402 -0.096 RESID 51 (V): HA 4.196 4.196 4.053 0.143 RESID 51 (V): H 7.790 7.790 8.012 -0.222 RESID 52 (T): HA 4.322 4.322 4.210 0.112 RESID 52 (T): H 8.194 8.194 8.718 -0.524 RESID 53 (N): HA 4.777 4.777 5.012 -0.235 RESID 53 (N): H 8.364 8.364 7.776 0.588 RESID 54 (T): HA 4.340 4.340 4.273 0.067 RESID 54 (T): H 8.201 8.201 8.428 -0.227 RESID 55 (G): H 8.354 8.354 8.111 0.243 RESID 56 (N): HA 4.729 4.729 4.689 0.040 RESID 56 (N): H 8.397 8.397 8.480 -0.083 RESID 57 (S): HA 4.485 4.485 4.442 0.043 RESID 57 (S): H 8.205 8.205 8.119 0.086 RESID 58 (G): H 8.144 8.144 8.139 0.005 RESID 59 (L): HA 4.485 4.485 4.454 0.031 RESID 59 (L): H 8.460 8.460 7.675 0.785 RESID 60 (I): HA 4.794 4.794 4.316 0.478 RESID 60 (I): H 8.195 8.195 8.483 -0.288 RESID 61 (I): HA 4.151 4.151 4.226 -0.075 RESID 61 (I): H 8.802 8.802 7.566 1.236 RESID 62 (N): HA 4.617 4.617 4.263 0.354 RESID 62 (N): H 8.607 8.607 8.266 0.341 RESID 63 (A): HA 3.772 3.772 4.300 -0.528 RESID 63 (A): H 8.735 8.735 8.249 0.486 RESID 64 (A): HA 4.211 4.211 4.158 0.053 RESID 64 (A): H 8.354 8.354 8.044 0.310 RESID 65 (N): HA 4.849 4.849 4.863 -0.014 RESID 65 (N): H 8.151 8.151 8.641 -0.490 RESID 66 (C): HA 5.624 5.624 4.537 1.087 RESID 66 (C): H 7.698 7.698 7.501 0.197 RESID 67 (V): HA 4.248 4.248 4.103 0.145 RESID 67 (V): H 8.742 8.742 7.949 0.793 N HA C CA CB H RESID 3 (T): ----- 0.113 ----- ----- ----- 0.099 RESID 4 (T): ----- 0.015 ----- ----- ----- 0.141 RESID 5 (I): ----- -0.431 ----- ----- ----- -0.360 RESID 6 (G): ----- ----- ----- ----- ----- 0.468 RESID 7 (P): ----- 0.099 ----- ----- ----- ----- RESID 8 (N): ----- 0.210 ----- ----- ----- 0.174 RESID 9 (T): ----- -0.495 ----- ----- ----- -0.434 RESID 10 (C): ----- 0.249 ----- ----- ----- 0.066 RESID 11 (S): ----- -0.211 ----- ----- ----- -0.385 RESID 12 (I): ----- -0.022 ----- ----- ----- -0.707 RESID 13 (D): ----- -0.195 ----- ----- ----- 0.929 RESID 14 (D): ----- -0.209 ----- ----- ----- 0.356 RESID 15 (Y): ----- -0.285 ----- ----- ----- 0.812 RESID 16 (K): ----- -0.197 ----- ----- ----- -0.656 RESID 17 (P): ----- 0.732 ----- ----- ----- ----- RESID 18 (Y): ----- -0.316 ----- ----- ----- 0.356 RESID 19 (C): ----- 0.496 ----- ----- ----- -0.269 RESID 20 (C): ----- 1.022 ----- ----- ----- 1.195 RESID 21 (Q): ----- 0.334 ----- ----- ----- 0.394 RESID 22 (S): ----- -0.187 ----- ----- ----- 0.344 RESID 23 (M): ----- -0.163 ----- ----- ----- -0.214 RESID 24 (S): ----- -0.105 ----- ----- ----- 0.008 RESID 25 (G): ----- ----- ----- ----- ----- 0.299 RESID 26 (S): ----- 0.466 ----- ----- ----- -0.527 RESID 27 (A): ----- 0.247 ----- ----- ----- -0.081 RESID 28 (S): ----- 0.143 ----- ----- ----- 0.262 RESID 29 (L): ----- 0.296 ----- ----- ----- -0.011 RESID 30 (G): ----- ----- ----- ----- ----- -0.019 RESID 31 (C): ----- 0.989 ----- ----- ----- 0.473 RESID 32 (V): ----- 0.218 ----- ----- ----- 0.515 RESID 33 (V): ----- -0.400 ----- ----- ----- -0.226 RESID 34 (G): ----- ----- ----- ----- ----- -0.293 RESID 35 (V): ----- -0.144 ----- ----- ----- -0.097 RESID 36 (I): ----- -0.520 ----- ----- ----- 0.186 RESID 37 (G): ----- ----- ----- ----- ----- -0.046 RESID 38 (S): ----- -0.191 ----- ----- ----- 0.208 RESID 39 (Q): ----- -0.106 ----- ----- ----- -0.018 RESID 40 (C): ----- 0.319 ----- ----- ----- 0.187 RESID 41 (G): ----- ----- ----- ----- ----- 0.530 RESID 42 (A): ----- 0.087 ----- ----- ----- -0.289 RESID 43 (S): ----- 0.202 ----- ----- ----- -0.079 RESID 44 (V): ----- 0.487 ----- ----- ----- 0.239 RESID 45 (K): ----- -0.022 ----- ----- ----- 0.039 RESID 46 (C): ----- 0.575 ----- ----- ----- 0.302 RESID 47 (C): ----- 0.725 ----- ----- ----- 1.250 RESID 48 (K): ----- -1.192 ----- ----- ----- -0.044 RESID 49 (D): ----- 0.109 ----- ----- ----- -0.117 RESID 50 (D): ----- 0.349 ----- ----- ----- -0.096 RESID 51 (V): ----- 0.143 ----- ----- ----- -0.222 RESID 52 (T): ----- 0.112 ----- ----- ----- -0.524 RESID 53 (N): ----- -0.235 ----- ----- ----- 0.588 RESID 54 (T): ----- 0.067 ----- ----- ----- -0.227 RESID 55 (G): ----- ----- ----- ----- ----- 0.243 RESID 56 (N): ----- 0.040 ----- ----- ----- -0.083 RESID 57 (S): ----- 0.043 ----- ----- ----- 0.086 RESID 58 (G): ----- ----- ----- ----- ----- 0.005 RESID 59 (L): ----- 0.031 ----- ----- ----- 0.785 RESID 60 (I): ----- 0.478 ----- ----- ----- -0.288 RESID 61 (I): ----- -0.075 ----- ----- ----- 1.236 RESID 62 (N): ----- 0.354 ----- ----- ----- 0.341 RESID 63 (A): ----- -0.528 ----- ----- ----- 0.486 RESID 64 (A): ----- 0.053 ----- ----- ----- 0.310 RESID 65 (N): ----- -0.014 ----- ----- ----- -0.490 RESID 66 (C): ----- 1.087 ----- ----- ----- 0.197 RESID 67 (V): ----- 0.145 ----- ----- ----- 0.793 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 74 Average Difference: -0.069 +/- 0.420 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: 64 Average Difference: -0.131 +/- 0.435 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.492 0.070 RESID 2 (A): H 8.617 8.617 8.406 0.211 RESID 3 (T): HA 4.394 4.394 4.185 0.209 RESID 3 (T): H 8.142 8.142 7.937 0.205 RESID 4 (T): HA 4.615 4.615 4.573 0.042 RESID 4 (T): H 8.659 8.659 8.508 0.151 RESID 5 (I): HA 3.832 3.832 4.226 -0.394 RESID 5 (I): H 8.634 8.634 8.627 0.007 RESID 6 (G): H 8.828 8.828 8.594 0.234 RESID 7 (P): HA 4.254 4.254 4.195 0.059 RESID 8 (N): HA 4.846 4.846 4.712 0.134 RESID 8 (N): H 8.536 8.536 8.499 0.037 RESID 9 (T): HA 3.758 3.758 4.296 -0.538 RESID 9 (T): H 7.559 7.559 7.957 -0.398 RESID 10 (C): HA 4.897 4.897 4.672 0.225 RESID 10 (C): H 8.554 8.554 8.171 0.383 RESID 11 (S): HA 4.441 4.441 5.061 -0.620 RESID 11 (S): H 8.488 8.488 8.619 -0.131 RESID 12 (I): HA 4.126 4.126 4.129 -0.003 RESID 12 (I): H 7.392 7.392 7.839 -0.447 RESID 13 (D): HA 4.361 4.361 4.481 -0.120 RESID 13 (D): H 8.694 8.694 8.451 0.243 RESID 14 (D): HA 4.373 4.373 4.173 0.200 RESID 14 (D): H 8.640 8.640 8.151 0.489 RESID 15 (Y): HA 4.639 4.639 5.017 -0.378 RESID 15 (Y): H 7.970 7.970 7.876 0.094 RESID 16 (K): HA 4.794 4.794 5.118 -0.324 RESID 16 (K): H 8.655 8.655 9.143 -0.488 RESID 17 (P): HA 5.205 5.205 4.694 0.511 RESID 18 (Y): HA 4.653 4.653 4.938 -0.285 RESID 18 (Y): H 9.475 9.475 9.308 0.167 RESID 19 (C): HA 5.358 5.358 4.918 0.440 RESID 19 (C): H 9.004 9.004 9.378 -0.374 RESID 20 (C): HA 5.597 5.597 4.808 0.789 RESID 20 (C): H 9.838 9.838 9.401 0.437 RESID 21 (Q): HA 4.620 4.620 4.198 0.422 RESID 21 (Q): H 8.900 8.900 8.661 0.239 RESID 22 (S): HA 4.461 4.461 4.464 -0.003 RESID 22 (S): H 8.529 8.529 8.644 -0.115 RESID 23 (M): HA 4.632 4.632 4.469 0.163 RESID 23 (M): H 8.566 8.566 8.201 0.365 RESID 24 (S): HA 4.254 4.254 4.254 -0.000 RESID 24 (S): H 8.534 8.534 8.336 0.198 RESID 25 (G): H 8.729 8.729 8.419 0.310 RESID 26 (S): HA 4.575 4.575 4.481 0.094 RESID 26 (S): H 7.873 7.873 7.847 0.026 RESID 27 (A): HA 4.487 4.487 4.421 0.066 RESID 27 (A): H 8.435 8.435 8.516 -0.081 RESID 28 (S): HA 4.650 4.650 4.998 -0.348 RESID 28 (S): H 8.134 8.134 7.858 0.276 RESID 29 (L): HA 4.635 4.635 4.596 0.039 RESID 29 (L): H 8.763 8.763 8.538 0.225 RESID 30 (G): H 8.580 8.580 8.633 -0.053 RESID 31 (C): HA 5.662 5.662 5.107 0.555 RESID 31 (C): H 8.786 8.786 8.699 0.087 RESID 32 (V): HA 4.724 4.724 4.563 0.161 RESID 32 (V): H 8.361 8.361 8.912 -0.551 RESID 33 (V): HA 3.370 3.370 3.871 -0.501 RESID 33 (V): H 8.635 8.635 8.723 -0.088 RESID 34 (G): H 8.088 8.088 8.744 -0.656 RESID 35 (V): HA 3.925 3.925 3.977 -0.052 RESID 35 (V): H 7.785 7.785 7.667 0.118 RESID 36 (I): HA 3.360 3.360 3.780 -0.420 RESID 36 (I): H 8.614 8.614 8.266 0.348 RESID 37 (G): H 9.037 9.037 9.002 0.035 RESID 38 (S): HA 4.495 4.495 4.579 -0.084 RESID 38 (S): H 8.150 8.150 7.755 0.395 RESID 39 (Q): HA 4.825 4.825 4.600 0.225 RESID 39 (Q): H 8.429 8.429 8.746 -0.317 RESID 40 (C): HA 4.987 4.987 4.790 0.197 RESID 40 (C): H 8.974 8.974 9.156 -0.182 RESID 41 (G): H 9.375 9.375 8.800 0.575 RESID 42 (A): HA 4.658 4.658 4.819 -0.161 RESID 42 (A): H 7.131 7.131 7.458 -0.327 RESID 43 (S): HA 4.748 4.748 4.510 0.238 RESID 43 (S): H 8.325 8.325 8.446 -0.121 RESID 44 (V): HA 4.652 4.652 4.562 0.090 RESID 44 (V): H 8.784 8.784 8.419 0.365 RESID 45 (K): HA 4.821 4.821 4.796 0.025 RESID 45 (K): H 9.015 9.015 9.107 -0.092 RESID 46 (C): HA 5.493 5.493 5.205 0.288 RESID 46 (C): H 8.943 8.943 8.509 0.434 RESID 47 (C): HA 5.677 5.677 5.367 0.310 RESID 47 (C): H 9.513 9.513 8.615 0.898 RESID 48 (K): HA 4.020 4.020 4.864 -0.844 RESID 48 (K): H 8.226 8.226 8.350 -0.123 RESID 49 (D): HA 4.570 4.570 4.671 -0.101 RESID 49 (D): H 8.375 8.375 8.744 -0.369 RESID 50 (D): HA 4.719 4.719 4.566 0.153 RESID 50 (D): H 8.306 8.306 8.189 0.117 RESID 51 (V): HA 4.196 4.196 4.527 -0.331 RESID 51 (V): H 7.790 7.790 7.156 0.634 RESID 52 (T): HA 4.322 4.322 4.329 -0.007 RESID 52 (T): H 8.194 8.194 8.613 -0.419 RESID 53 (N): HA 4.777 4.777 4.501 0.276 RESID 53 (N): H 8.364 8.364 8.033 0.331 RESID 54 (T): HA 4.340 4.340 4.441 -0.101 RESID 54 (T): H 8.201 8.201 7.976 0.225 RESID 55 (G): H 8.354 8.354 8.188 0.166 RESID 56 (N): HA 4.729 4.729 4.563 0.166 RESID 56 (N): H 8.397 8.397 8.174 0.223 RESID 57 (S): HA 4.485 4.485 4.542 -0.057 RESID 57 (S): H 8.205 8.205 8.460 -0.255 RESID 58 (G): H 8.144 8.144 7.458 0.685 RESID 59 (L): HA 4.485 4.485 4.756 -0.271 RESID 59 (L): H 8.460 8.460 8.258 0.202 RESID 60 (I): HA 4.794 4.794 4.463 0.331 RESID 60 (I): H 8.195 8.195 8.491 -0.296 RESID 61 (I): HA 4.151 4.151 4.244 -0.093 RESID 61 (I): H 8.802 8.802 8.471 0.331 RESID 62 (N): HA 4.617 4.617 4.982 -0.365 RESID 62 (N): H 8.607 8.607 8.723 -0.116 RESID 63 (A): HA 3.772 3.772 4.065 -0.293 RESID 63 (A): H 8.735 8.735 8.886 -0.151 RESID 64 (A): HA 4.211 4.211 4.072 0.139 RESID 64 (A): H 8.354 8.354 8.429 -0.075 RESID 65 (N): HA 4.849 4.849 4.868 -0.019 RESID 65 (N): H 8.151 8.151 7.995 0.156 RESID 66 (C): HA 5.624 5.624 4.940 0.684 RESID 66 (C): H 7.698 7.698 7.606 0.092 RESID 67 (V): HA 4.248 4.248 4.100 0.148 RESID 67 (V): H 8.742 8.742 8.077 0.665 N HA C CA CB H RESID 3 (T): ----- 0.209 ----- ----- ----- 0.205 RESID 4 (T): ----- 0.042 ----- ----- ----- 0.151 RESID 5 (I): ----- -0.394 ----- ----- ----- 0.007 RESID 6 (G): ----- ----- ----- ----- ----- 0.234 RESID 7 (P): ----- 0.059 ----- ----- ----- ----- RESID 8 (N): ----- 0.134 ----- ----- ----- 0.037 RESID 9 (T): ----- -0.538 ----- ----- ----- -0.398 RESID 10 (C): ----- 0.225 ----- ----- ----- 0.383 RESID 11 (S): ----- -0.620 ----- ----- ----- -0.131 RESID 12 (I): ----- -0.003 ----- ----- ----- -0.447 RESID 13 (D): ----- -0.120 ----- ----- ----- 0.243 RESID 14 (D): ----- 0.200 ----- ----- ----- 0.489 RESID 15 (Y): ----- -0.378 ----- ----- ----- 0.094 RESID 16 (K): ----- -0.324 ----- ----- ----- -0.488 RESID 17 (P): ----- 0.511 ----- ----- ----- ----- RESID 18 (Y): ----- -0.285 ----- ----- ----- 0.167 RESID 19 (C): ----- 0.440 ----- ----- ----- -0.374 RESID 20 (C): ----- 0.789 ----- ----- ----- 0.437 RESID 21 (Q): ----- 0.422 ----- ----- ----- 0.239 RESID 22 (S): ----- -0.003 ----- ----- ----- -0.115 RESID 23 (M): ----- 0.163 ----- ----- ----- 0.365 RESID 24 (S): ----- -0.000 ----- ----- ----- 0.198 RESID 25 (G): ----- ----- ----- ----- ----- 0.310 RESID 26 (S): ----- 0.094 ----- ----- ----- 0.026 RESID 27 (A): ----- 0.066 ----- ----- ----- -0.081 RESID 28 (S): ----- -0.348 ----- ----- ----- 0.276 RESID 29 (L): ----- 0.039 ----- ----- ----- 0.225 RESID 30 (G): ----- ----- ----- ----- ----- -0.053 RESID 31 (C): ----- 0.555 ----- ----- ----- 0.087 RESID 32 (V): ----- 0.161 ----- ----- ----- -0.551 RESID 33 (V): ----- -0.501 ----- ----- ----- -0.088 RESID 34 (G): ----- ----- ----- ----- ----- -0.656 RESID 35 (V): ----- -0.052 ----- ----- ----- 0.118 RESID 36 (I): ----- -0.420 ----- ----- ----- 0.348 RESID 37 (G): ----- ----- ----- ----- ----- 0.035 RESID 38 (S): ----- -0.084 ----- ----- ----- 0.395 RESID 39 (Q): ----- 0.225 ----- ----- ----- -0.317 RESID 40 (C): ----- 0.197 ----- ----- ----- -0.182 RESID 41 (G): ----- ----- ----- ----- ----- 0.575 RESID 42 (A): ----- -0.161 ----- ----- ----- -0.327 RESID 43 (S): ----- 0.238 ----- ----- ----- -0.121 RESID 44 (V): ----- 0.090 ----- ----- ----- 0.365 RESID 45 (K): ----- 0.025 ----- ----- ----- -0.092 RESID 46 (C): ----- 0.288 ----- ----- ----- 0.434 RESID 47 (C): ----- 0.310 ----- ----- ----- 0.898 RESID 48 (K): ----- -0.844 ----- ----- ----- -0.123 RESID 49 (D): ----- -0.101 ----- ----- ----- -0.369 RESID 50 (D): ----- 0.153 ----- ----- ----- 0.117 RESID 51 (V): ----- -0.331 ----- ----- ----- 0.634 RESID 52 (T): ----- -0.007 ----- ----- ----- -0.419 RESID 53 (N): ----- 0.276 ----- ----- ----- 0.331 RESID 54 (T): ----- -0.101 ----- ----- ----- 0.225 RESID 55 (G): ----- ----- ----- ----- ----- 0.166 RESID 56 (N): ----- 0.166 ----- ----- ----- 0.223 RESID 57 (S): ----- -0.057 ----- ----- ----- -0.255 RESID 58 (G): ----- ----- ----- ----- ----- 0.685 RESID 59 (L): ----- -0.271 ----- ----- ----- 0.202 RESID 60 (I): ----- 0.331 ----- ----- ----- -0.296 RESID 61 (I): ----- -0.093 ----- ----- ----- 0.331 RESID 62 (N): ----- -0.365 ----- ----- ----- -0.116 RESID 63 (A): ----- -0.293 ----- ----- ----- -0.151 RESID 64 (A): ----- 0.139 ----- ----- ----- -0.075 RESID 65 (N): ----- -0.019 ----- ----- ----- 0.156 RESID 66 (C): ----- 0.684 ----- ----- ----- 0.092 RESID 67 (V): ----- 0.148 ----- ----- ----- 0.665 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 74 Average Difference: 0.005 +/- 0.356 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: 0.333 ppm Count: 64 Average Difference: -0.080 +/- 0.326 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.659 -0.097 RESID 2 (A): H 8.617 8.617 7.718 0.899 RESID 3 (T): HA 4.394 4.394 4.298 0.096 RESID 3 (T): H 8.142 8.142 8.333 -0.191 RESID 4 (T): HA 4.615 4.615 4.595 0.020 RESID 4 (T): H 8.659 8.659 8.507 0.152 RESID 5 (I): HA 3.832 3.832 4.150 -0.318 RESID 5 (I): H 8.634 8.634 9.128 -0.494 RESID 6 (G): H 8.828 8.828 8.377 0.451 RESID 7 (P): HA 4.254 4.254 4.084 0.170 RESID 8 (N): HA 4.846 4.846 4.667 0.179 RESID 8 (N): H 8.536 8.536 8.558 -0.022 RESID 9 (T): HA 3.758 3.758 4.403 -0.645 RESID 9 (T): H 7.559 7.559 7.843 -0.284 RESID 10 (C): HA 4.897 4.897 4.755 0.142 RESID 10 (C): H 8.554 8.554 7.878 0.676 RESID 11 (S): HA 4.441 4.441 4.907 -0.466 RESID 11 (S): H 8.488 8.488 8.820 -0.332 RESID 12 (I): HA 4.126 4.126 4.301 -0.175 RESID 12 (I): H 7.392 7.392 7.509 -0.117 RESID 13 (D): HA 4.361 4.361 4.412 -0.051 RESID 13 (D): H 8.694 8.694 8.111 0.583 RESID 14 (D): HA 4.373 4.373 4.180 0.193 RESID 14 (D): H 8.640 8.640 8.232 0.408 RESID 15 (Y): HA 4.639 4.639 4.964 -0.325 RESID 15 (Y): H 7.970 7.970 7.996 -0.026 RESID 16 (K): HA 4.794 4.794 5.179 -0.385 RESID 16 (K): H 8.655 8.655 8.491 0.164 RESID 17 (P): HA 5.205 5.205 4.443 0.762 RESID 18 (Y): HA 4.653 4.653 5.148 -0.495 RESID 18 (Y): H 9.475 9.475 9.268 0.207 RESID 19 (C): HA 5.358 5.358 4.884 0.474 RESID 19 (C): H 9.004 9.004 9.269 -0.265 RESID 20 (C): HA 5.597 5.597 4.643 0.954 RESID 20 (C): H 9.838 9.838 8.777 1.061 RESID 21 (Q): HA 4.620 4.620 4.650 -0.030 RESID 21 (Q): H 8.900 8.900 8.164 0.736 RESID 22 (S): HA 4.461 4.461 4.153 0.308 RESID 22 (S): H 8.529 8.529 8.734 -0.205 RESID 23 (M): HA 4.632 4.632 4.523 0.109 RESID 23 (M): H 8.566 8.566 8.214 0.352 RESID 24 (S): HA 4.254 4.254 4.311 -0.057 RESID 24 (S): H 8.534 8.534 8.540 -0.006 RESID 25 (G): H 8.729 8.729 8.712 0.017 RESID 26 (S): HA 4.575 4.575 3.940 0.635 RESID 26 (S): H 7.873 7.873 8.620 -0.747 RESID 27 (A): HA 4.487 4.487 4.283 0.204 RESID 27 (A): H 8.435 8.435 8.001 0.434 RESID 28 (S): HA 4.650 4.650 4.410 0.240 RESID 28 (S): H 8.134 8.134 7.619 0.515 RESID 29 (L): HA 4.635 4.635 4.651 -0.016 RESID 29 (L): H 8.763 8.763 7.730 1.033 RESID 30 (G): H 8.580 8.580 8.404 0.176 RESID 31 (C): HA 5.662 5.662 4.692 0.970 RESID 31 (C): H 8.786 8.786 8.109 0.677 RESID 32 (V): HA 4.724 4.724 4.562 0.162 RESID 32 (V): H 8.361 8.361 7.931 0.430 RESID 33 (V): HA 3.370 3.370 3.562 -0.192 RESID 33 (V): H 8.635 8.635 8.561 0.074 RESID 34 (G): H 8.088 8.088 8.285 -0.197 RESID 35 (V): HA 3.925 3.925 4.010 -0.085 RESID 35 (V): H 7.785 7.785 8.185 -0.400 RESID 36 (I): HA 3.360 3.360 3.834 -0.474 RESID 36 (I): H 8.614 8.614 8.469 0.145 RESID 37 (G): H 9.037 9.037 8.716 0.321 RESID 38 (S): HA 4.495 4.495 4.764 -0.269 RESID 38 (S): H 8.150 8.150 8.123 0.027 RESID 39 (Q): HA 4.825 4.825 4.845 -0.020 RESID 39 (Q): H 8.429 8.429 8.433 -0.004 RESID 40 (C): HA 4.987 4.987 4.623 0.364 RESID 40 (C): H 8.974 8.974 8.784 0.190 RESID 41 (G): H 9.375 9.375 9.012 0.363 RESID 42 (A): HA 4.658 4.658 4.398 0.260 RESID 42 (A): H 7.131 7.131 8.420 -1.289 RESID 43 (S): HA 4.748 4.748 4.706 0.042 RESID 43 (S): H 8.325 8.325 7.895 0.430 RESID 44 (V): HA 4.652 4.652 4.449 0.203 RESID 44 (V): H 8.784 8.784 8.658 0.126 RESID 45 (K): HA 4.821 4.821 4.726 0.095 RESID 45 (K): H 9.015 9.015 9.199 -0.184 RESID 46 (C): HA 5.493 5.493 5.188 0.305 RESID 46 (C): H 8.943 8.943 8.559 0.384 RESID 47 (C): HA 5.677 5.677 4.662 1.015 RESID 47 (C): H 9.513 9.513 8.561 0.952 RESID 48 (K): HA 4.020 4.020 4.875 -0.855 RESID 48 (K): H 8.226 8.226 8.590 -0.364 RESID 49 (D): HA 4.570 4.570 4.498 0.072 RESID 49 (D): H 8.375 8.375 9.122 -0.747 RESID 50 (D): HA 4.719 4.719 4.488 0.231 RESID 50 (D): H 8.306 8.306 8.135 0.171 RESID 51 (V): HA 4.196 4.196 4.000 0.196 RESID 51 (V): H 7.790 7.790 8.053 -0.263 RESID 52 (T): HA 4.322 4.322 4.491 -0.169 RESID 52 (T): H 8.194 8.194 8.551 -0.357 RESID 53 (N): HA 4.777 4.777 4.592 0.185 RESID 53 (N): H 8.364 8.364 8.618 -0.254 RESID 54 (T): HA 4.340 4.340 4.406 -0.066 RESID 54 (T): H 8.201 8.201 7.637 0.564 RESID 55 (G): H 8.354 8.354 8.316 0.038 RESID 56 (N): HA 4.729 4.729 4.976 -0.247 RESID 56 (N): H 8.397 8.397 8.792 -0.395 RESID 57 (S): HA 4.485 4.485 4.493 -0.008 RESID 57 (S): H 8.205 8.205 8.330 -0.125 RESID 58 (G): H 8.144 8.144 7.671 0.473 RESID 59 (L): HA 4.485 4.485 4.585 -0.100 RESID 59 (L): H 8.460 8.460 8.318 0.142 RESID 60 (I): HA 4.794 4.794 4.256 0.538 RESID 60 (I): H 8.195 8.195 8.414 -0.219 RESID 61 (I): HA 4.151 4.151 4.267 -0.116 RESID 61 (I): H 8.802 8.802 7.726 1.076 RESID 62 (N): HA 4.617 4.617 4.693 -0.076 RESID 62 (N): H 8.607 8.607 8.643 -0.036 RESID 63 (A): HA 3.772 3.772 4.050 -0.278 RESID 63 (A): H 8.735 8.735 8.880 -0.145 RESID 64 (A): HA 4.211 4.211 4.136 0.075 RESID 64 (A): H 8.354 8.354 8.171 0.183 RESID 65 (N): HA 4.849 4.849 4.793 0.056 RESID 65 (N): H 8.151 8.151 7.814 0.337 RESID 66 (C): HA 5.624 5.624 4.847 0.777 RESID 66 (C): H 7.698 7.698 7.268 0.430 RESID 67 (V): HA 4.248 4.248 4.129 0.119 RESID 67 (V): H 8.742 8.742 8.095 0.647 N HA C CA CB H RESID 3 (T): ----- 0.096 ----- ----- ----- -0.191 RESID 4 (T): ----- 0.020 ----- ----- ----- 0.152 RESID 5 (I): ----- -0.318 ----- ----- ----- -0.494 RESID 6 (G): ----- ----- ----- ----- ----- 0.451 RESID 7 (P): ----- 0.170 ----- ----- ----- ----- RESID 8 (N): ----- 0.179 ----- ----- ----- -0.022 RESID 9 (T): ----- -0.645 ----- ----- ----- -0.284 RESID 10 (C): ----- 0.142 ----- ----- ----- 0.676 RESID 11 (S): ----- -0.466 ----- ----- ----- -0.332 RESID 12 (I): ----- -0.175 ----- ----- ----- -0.117 RESID 13 (D): ----- -0.051 ----- ----- ----- 0.583 RESID 14 (D): ----- 0.193 ----- ----- ----- 0.408 RESID 15 (Y): ----- -0.325 ----- ----- ----- -0.026 RESID 16 (K): ----- -0.385 ----- ----- ----- 0.164 RESID 17 (P): ----- 0.762 ----- ----- ----- ----- RESID 18 (Y): ----- -0.495 ----- ----- ----- 0.207 RESID 19 (C): ----- 0.474 ----- ----- ----- -0.265 RESID 20 (C): ----- 0.954 ----- ----- ----- 1.061 RESID 21 (Q): ----- -0.030 ----- ----- ----- 0.736 RESID 22 (S): ----- 0.308 ----- ----- ----- -0.205 RESID 23 (M): ----- 0.109 ----- ----- ----- 0.352 RESID 24 (S): ----- -0.057 ----- ----- ----- -0.006 RESID 25 (G): ----- ----- ----- ----- ----- 0.017 RESID 26 (S): ----- 0.635 ----- ----- ----- -0.747 RESID 27 (A): ----- 0.204 ----- ----- ----- 0.434 RESID 28 (S): ----- 0.240 ----- ----- ----- 0.515 RESID 29 (L): ----- -0.016 ----- ----- ----- 1.033 RESID 30 (G): ----- ----- ----- ----- ----- 0.176 RESID 31 (C): ----- 0.970 ----- ----- ----- 0.677 RESID 32 (V): ----- 0.162 ----- ----- ----- 0.430 RESID 33 (V): ----- -0.192 ----- ----- ----- 0.074 RESID 34 (G): ----- ----- ----- ----- ----- -0.197 RESID 35 (V): ----- -0.085 ----- ----- ----- -0.400 RESID 36 (I): ----- -0.474 ----- ----- ----- 0.145 RESID 37 (G): ----- ----- ----- ----- ----- 0.321 RESID 38 (S): ----- -0.269 ----- ----- ----- 0.027 RESID 39 (Q): ----- -0.020 ----- ----- ----- -0.004 RESID 40 (C): ----- 0.364 ----- ----- ----- 0.190 RESID 41 (G): ----- ----- ----- ----- ----- 0.363 RESID 42 (A): ----- 0.260 ----- ----- ----- -1.289 RESID 43 (S): ----- 0.042 ----- ----- ----- 0.430 RESID 44 (V): ----- 0.203 ----- ----- ----- 0.126 RESID 45 (K): ----- 0.095 ----- ----- ----- -0.184 RESID 46 (C): ----- 0.305 ----- ----- ----- 0.384 RESID 47 (C): ----- 1.015 ----- ----- ----- 0.952 RESID 48 (K): ----- -0.855 ----- ----- ----- -0.364 RESID 49 (D): ----- 0.072 ----- ----- ----- -0.747 RESID 50 (D): ----- 0.231 ----- ----- ----- 0.171 RESID 51 (V): ----- 0.196 ----- ----- ----- -0.263 RESID 52 (T): ----- -0.169 ----- ----- ----- -0.357 RESID 53 (N): ----- 0.185 ----- ----- ----- -0.254 RESID 54 (T): ----- -0.066 ----- ----- ----- 0.564 RESID 55 (G): ----- ----- ----- ----- ----- 0.038 RESID 56 (N): ----- -0.247 ----- ----- ----- -0.395 RESID 57 (S): ----- -0.008 ----- ----- ----- -0.125 RESID 58 (G): ----- ----- ----- ----- ----- 0.473 RESID 59 (L): ----- -0.100 ----- ----- ----- 0.142 RESID 60 (I): ----- 0.538 ----- ----- ----- -0.219 RESID 61 (I): ----- -0.116 ----- ----- ----- 1.076 RESID 62 (N): ----- -0.076 ----- ----- ----- -0.036 RESID 63 (A): ----- -0.278 ----- ----- ----- -0.145 RESID 64 (A): ----- 0.075 ----- ----- ----- 0.183 RESID 65 (N): ----- 0.056 ----- ----- ----- 0.337 RESID 66 (C): ----- 0.777 ----- ----- ----- 0.430 RESID 67 (V): ----- 0.119 ----- ----- ----- 0.647 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 74 Average Difference: -0.053 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 64 Average Difference: -0.131 +/- 0.459 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.660 -0.098 RESID 2 (A): H 8.617 8.617 8.100 0.517 RESID 3 (T): HA 4.394 4.394 4.401 -0.007 RESID 3 (T): H 8.142 8.142 8.452 -0.310 RESID 4 (T): HA 4.615 4.615 4.512 0.103 RESID 4 (T): H 8.659 8.659 8.702 -0.043 RESID 5 (I): HA 3.832 3.832 4.294 -0.462 RESID 5 (I): H 8.634 8.634 9.033 -0.399 RESID 6 (G): H 8.828 8.828 8.473 0.355 RESID 7 (P): HA 4.254 4.254 4.310 -0.056 RESID 8 (N): HA 4.846 4.846 4.705 0.141 RESID 8 (N): H 8.536 8.536 8.137 0.399 RESID 9 (T): HA 3.758 3.758 4.299 -0.541 RESID 9 (T): H 7.559 7.559 7.706 -0.147 RESID 10 (C): HA 4.897 4.897 4.637 0.260 RESID 10 (C): H 8.554 8.554 8.263 0.291 RESID 11 (S): HA 4.441 4.441 4.714 -0.273 RESID 11 (S): H 8.488 8.488 8.842 -0.354 RESID 12 (I): HA 4.126 4.126 4.081 0.045 RESID 12 (I): H 7.392 7.392 8.054 -0.662 RESID 13 (D): HA 4.361 4.361 4.558 -0.197 RESID 13 (D): H 8.694 8.694 7.676 1.018 RESID 14 (D): HA 4.373 4.373 4.571 -0.198 RESID 14 (D): H 8.640 8.640 8.361 0.279 RESID 15 (Y): HA 4.639 4.639 4.779 -0.140 RESID 15 (Y): H 7.970 7.970 7.712 0.258 RESID 16 (K): HA 4.794 4.794 4.895 -0.101 RESID 16 (K): H 8.655 8.655 8.838 -0.183 RESID 17 (P): HA 5.205 5.205 4.427 0.778 RESID 18 (Y): HA 4.653 4.653 5.100 -0.447 RESID 18 (Y): H 9.475 9.475 8.946 0.529 RESID 19 (C): HA 5.358 5.358 4.816 0.542 RESID 19 (C): H 9.004 9.004 9.156 -0.152 RESID 20 (C): HA 5.597 5.597 4.581 1.016 RESID 20 (C): H 9.838 9.838 8.774 1.064 RESID 21 (Q): HA 4.620 4.620 4.290 0.330 RESID 21 (Q): H 8.900 8.900 8.548 0.352 RESID 22 (S): HA 4.461 4.461 3.832 0.629 RESID 22 (S): H 8.529 8.529 8.807 -0.278 RESID 23 (M): HA 4.632 4.632 4.544 0.088 RESID 23 (M): H 8.566 8.566 7.973 0.593 RESID 24 (S): HA 4.254 4.254 4.578 -0.324 RESID 24 (S): H 8.534 8.534 9.054 -0.520 RESID 25 (G): H 8.729 8.729 8.343 0.386 RESID 26 (S): HA 4.575 4.575 4.624 -0.049 RESID 26 (S): H 7.873 7.873 7.845 0.028 RESID 27 (A): HA 4.487 4.487 4.380 0.107 RESID 27 (A): H 8.435 8.435 8.616 -0.181 RESID 28 (S): HA 4.650 4.650 4.598 0.052 RESID 28 (S): H 8.134 8.134 7.643 0.491 RESID 29 (L): HA 4.635 4.635 4.679 -0.044 RESID 29 (L): H 8.763 8.763 8.542 0.221 RESID 30 (G): H 8.580 8.580 8.693 -0.113 RESID 31 (C): HA 5.662 5.662 4.675 0.987 RESID 31 (C): H 8.786 8.786 8.060 0.726 RESID 32 (V): HA 4.724 4.724 4.491 0.233 RESID 32 (V): H 8.361 8.361 7.836 0.525 RESID 33 (V): HA 3.370 3.370 3.858 -0.488 RESID 33 (V): H 8.635 8.635 8.497 0.138 RESID 34 (G): H 8.088 8.088 8.393 -0.305 RESID 35 (V): HA 3.925 3.925 4.113 -0.188 RESID 35 (V): H 7.785 7.785 7.818 -0.033 RESID 36 (I): HA 3.360 3.360 3.930 -0.570 RESID 36 (I): H 8.614 8.614 8.601 0.013 RESID 37 (G): H 9.037 9.037 9.250 -0.213 RESID 38 (S): HA 4.495 4.495 4.695 -0.200 RESID 38 (S): H 8.150 8.150 8.121 0.029 RESID 39 (Q): HA 4.825 4.825 4.562 0.263 RESID 39 (Q): H 8.429 8.429 8.626 -0.197 RESID 40 (C): HA 4.987 4.987 4.572 0.415 RESID 40 (C): H 8.974 8.974 8.986 -0.012 RESID 41 (G): H 9.375 9.375 8.900 0.475 RESID 42 (A): HA 4.658 4.658 4.595 0.063 RESID 42 (A): H 7.131 7.131 7.336 -0.205 RESID 43 (S): HA 4.748 4.748 4.454 0.294 RESID 43 (S): H 8.325 8.325 8.462 -0.137 RESID 44 (V): HA 4.652 4.652 3.982 0.670 RESID 44 (V): H 8.784 8.784 8.607 0.177 RESID 45 (K): HA 4.821 4.821 4.606 0.215 RESID 45 (K): H 9.015 9.015 8.584 0.431 RESID 46 (C): HA 5.493 5.493 4.971 0.522 RESID 46 (C): H 8.943 8.943 8.997 -0.054 RESID 47 (C): HA 5.677 5.677 4.797 0.880 RESID 47 (C): H 9.513 9.513 8.577 0.936 RESID 48 (K): HA 4.020 4.020 4.875 -0.855 RESID 48 (K): H 8.226 8.226 8.787 -0.561 RESID 49 (D): HA 4.570 4.570 4.614 -0.044 RESID 49 (D): H 8.375 8.375 8.941 -0.566 RESID 50 (D): HA 4.719 4.719 4.898 -0.179 RESID 50 (D): H 8.306 8.306 7.982 0.324 RESID 51 (V): HA 4.196 4.196 4.497 -0.301 RESID 51 (V): H 7.790 7.790 8.310 -0.520 RESID 52 (T): HA 4.322 4.322 3.934 0.388 RESID 52 (T): H 8.194 8.194 8.370 -0.176 RESID 53 (N): HA 4.777 4.777 4.907 -0.130 RESID 53 (N): H 8.364 8.364 7.979 0.385 RESID 54 (T): HA 4.340 4.340 4.526 -0.186 RESID 54 (T): H 8.201 8.201 8.522 -0.321 RESID 55 (G): H 8.354 8.354 8.311 0.043 RESID 56 (N): HA 4.729 4.729 4.754 -0.025 RESID 56 (N): H 8.397 8.397 8.488 -0.091 RESID 57 (S): HA 4.485 4.485 4.530 -0.045 RESID 57 (S): H 8.205 8.205 8.369 -0.164 RESID 58 (G): H 8.144 8.144 7.917 0.227 RESID 59 (L): HA 4.485 4.485 4.693 -0.208 RESID 59 (L): H 8.460 8.460 7.992 0.468 RESID 60 (I): HA 4.794 4.794 4.498 0.296 RESID 60 (I): H 8.195 8.195 8.341 -0.146 RESID 61 (I): HA 4.151 4.151 3.944 0.207 RESID 61 (I): H 8.802 8.802 7.362 1.440 RESID 62 (N): HA 4.617 4.617 4.571 0.046 RESID 62 (N): H 8.607 8.607 8.962 -0.355 RESID 63 (A): HA 3.772 3.772 3.807 -0.035 RESID 63 (A): H 8.735 8.735 8.098 0.637 RESID 64 (A): HA 4.211 4.211 4.229 -0.018 RESID 64 (A): H 8.354 8.354 7.937 0.417 RESID 65 (N): HA 4.849 4.849 4.895 -0.046 RESID 65 (N): H 8.151 8.151 8.469 -0.318 RESID 66 (C): HA 5.624 5.624 4.733 0.891 RESID 66 (C): H 7.698 7.698 7.486 0.212 RESID 67 (V): HA 4.248 4.248 3.996 0.252 RESID 67 (V): H 8.742 8.742 8.118 0.624 N HA C CA CB H RESID 3 (T): ----- -0.007 ----- ----- ----- -0.310 RESID 4 (T): ----- 0.103 ----- ----- ----- -0.043 RESID 5 (I): ----- -0.462 ----- ----- ----- -0.399 RESID 6 (G): ----- ----- ----- ----- ----- 0.355 RESID 7 (P): ----- -0.056 ----- ----- ----- ----- RESID 8 (N): ----- 0.141 ----- ----- ----- 0.399 RESID 9 (T): ----- -0.541 ----- ----- ----- -0.147 RESID 10 (C): ----- 0.260 ----- ----- ----- 0.291 RESID 11 (S): ----- -0.273 ----- ----- ----- -0.354 RESID 12 (I): ----- 0.045 ----- ----- ----- -0.662 RESID 13 (D): ----- -0.197 ----- ----- ----- 1.018 RESID 14 (D): ----- -0.198 ----- ----- ----- 0.279 RESID 15 (Y): ----- -0.140 ----- ----- ----- 0.258 RESID 16 (K): ----- -0.101 ----- ----- ----- -0.183 RESID 17 (P): ----- 0.778 ----- ----- ----- ----- RESID 18 (Y): ----- -0.447 ----- ----- ----- 0.529 RESID 19 (C): ----- 0.542 ----- ----- ----- -0.152 RESID 20 (C): ----- 1.016 ----- ----- ----- 1.064 RESID 21 (Q): ----- 0.330 ----- ----- ----- 0.352 RESID 22 (S): ----- 0.629 ----- ----- ----- -0.278 RESID 23 (M): ----- 0.088 ----- ----- ----- 0.593 RESID 24 (S): ----- -0.324 ----- ----- ----- -0.520 RESID 25 (G): ----- ----- ----- ----- ----- 0.386 RESID 26 (S): ----- -0.049 ----- ----- ----- 0.028 RESID 27 (A): ----- 0.107 ----- ----- ----- -0.181 RESID 28 (S): ----- 0.052 ----- ----- ----- 0.491 RESID 29 (L): ----- -0.044 ----- ----- ----- 0.221 RESID 30 (G): ----- ----- ----- ----- ----- -0.113 RESID 31 (C): ----- 0.987 ----- ----- ----- 0.726 RESID 32 (V): ----- 0.233 ----- ----- ----- 0.525 RESID 33 (V): ----- -0.488 ----- ----- ----- 0.138 RESID 34 (G): ----- ----- ----- ----- ----- -0.305 RESID 35 (V): ----- -0.188 ----- ----- ----- -0.033 RESID 36 (I): ----- -0.570 ----- ----- ----- 0.013 RESID 37 (G): ----- ----- ----- ----- ----- -0.213 RESID 38 (S): ----- -0.200 ----- ----- ----- 0.029 RESID 39 (Q): ----- 0.263 ----- ----- ----- -0.197 RESID 40 (C): ----- 0.415 ----- ----- ----- -0.012 RESID 41 (G): ----- ----- ----- ----- ----- 0.475 RESID 42 (A): ----- 0.063 ----- ----- ----- -0.205 RESID 43 (S): ----- 0.294 ----- ----- ----- -0.137 RESID 44 (V): ----- 0.670 ----- ----- ----- 0.177 RESID 45 (K): ----- 0.215 ----- ----- ----- 0.431 RESID 46 (C): ----- 0.522 ----- ----- ----- -0.054 RESID 47 (C): ----- 0.880 ----- ----- ----- 0.936 RESID 48 (K): ----- -0.855 ----- ----- ----- -0.561 RESID 49 (D): ----- -0.044 ----- ----- ----- -0.566 RESID 50 (D): ----- -0.179 ----- ----- ----- 0.324 RESID 51 (V): ----- -0.301 ----- ----- ----- -0.520 RESID 52 (T): ----- 0.388 ----- ----- ----- -0.176 RESID 53 (N): ----- -0.130 ----- ----- ----- 0.385 RESID 54 (T): ----- -0.186 ----- ----- ----- -0.321 RESID 55 (G): ----- ----- ----- ----- ----- 0.043 RESID 56 (N): ----- -0.025 ----- ----- ----- -0.091 RESID 57 (S): ----- -0.045 ----- ----- ----- -0.164 RESID 58 (G): ----- ----- ----- ----- ----- 0.227 RESID 59 (L): ----- -0.208 ----- ----- ----- 0.468 RESID 60 (I): ----- 0.296 ----- ----- ----- -0.146 RESID 61 (I): ----- 0.207 ----- ----- ----- 1.440 RESID 62 (N): ----- 0.046 ----- ----- ----- -0.355 RESID 63 (A): ----- -0.035 ----- ----- ----- 0.637 RESID 64 (A): ----- -0.018 ----- ----- ----- 0.417 RESID 65 (N): ----- -0.046 ----- ----- ----- -0.318 RESID 66 (C): ----- 0.891 ----- ----- ----- 0.212 RESID 67 (V): ----- 0.252 ----- ----- ----- 0.624 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 74 Average Difference: -0.074 +/- 0.408 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: 0.446 ppm Count: 64 Average Difference: -0.114 +/- 0.435 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 5.036 -0.474 RESID 2 (A): H 8.617 8.617 8.315 0.302 RESID 3 (T): HA 4.394 4.394 4.538 -0.144 RESID 3 (T): H 8.142 8.142 8.238 -0.096 RESID 4 (T): HA 4.615 4.615 4.706 -0.091 RESID 4 (T): H 8.659 8.659 8.611 0.048 RESID 5 (I): HA 3.832 3.832 4.184 -0.352 RESID 5 (I): H 8.634 8.634 9.093 -0.459 RESID 6 (G): H 8.828 8.828 8.244 0.584 RESID 7 (P): HA 4.254 4.254 4.444 -0.190 RESID 8 (N): HA 4.846 4.846 4.853 -0.007 RESID 8 (N): H 8.536 8.536 8.428 0.108 RESID 9 (T): HA 3.758 3.758 4.278 -0.520 RESID 9 (T): H 7.559 7.559 7.897 -0.338 RESID 10 (C): HA 4.897 4.897 4.765 0.132 RESID 10 (C): H 8.554 8.554 8.439 0.115 RESID 11 (S): HA 4.441 4.441 4.690 -0.249 RESID 11 (S): H 8.488 8.488 8.809 -0.321 RESID 12 (I): HA 4.126 4.126 4.205 -0.079 RESID 12 (I): H 7.392 7.392 7.949 -0.557 RESID 13 (D): HA 4.361 4.361 4.682 -0.321 RESID 13 (D): H 8.694 8.694 8.109 0.585 RESID 14 (D): HA 4.373 4.373 4.590 -0.217 RESID 14 (D): H 8.640 8.640 8.396 0.244 RESID 15 (Y): HA 4.639 4.639 4.683 -0.044 RESID 15 (Y): H 7.970 7.970 7.511 0.459 RESID 16 (K): HA 4.794 4.794 4.863 -0.069 RESID 16 (K): H 8.655 8.655 8.428 0.227 RESID 17 (P): HA 5.205 5.205 4.623 0.582 RESID 18 (Y): HA 4.653 4.653 5.138 -0.485 RESID 18 (Y): H 9.475 9.475 9.427 0.048 RESID 19 (C): HA 5.358 5.358 4.968 0.390 RESID 19 (C): H 9.004 9.004 9.281 -0.277 RESID 20 (C): HA 5.597 5.597 5.049 0.548 RESID 20 (C): H 9.838 9.838 9.235 0.603 RESID 21 (Q): HA 4.620 4.620 4.611 0.009 RESID 21 (Q): H 8.900 8.900 8.477 0.423 RESID 22 (S): HA 4.461 4.461 4.397 0.064 RESID 22 (S): H 8.529 8.529 8.307 0.222 RESID 23 (M): HA 4.632 4.632 4.712 -0.080 RESID 23 (M): H 8.566 8.566 8.121 0.445 RESID 24 (S): HA 4.254 4.254 4.291 -0.037 RESID 24 (S): H 8.534 8.534 8.812 -0.278 RESID 25 (G): H 8.729 8.729 8.342 0.387 RESID 26 (S): HA 4.575 4.575 4.531 0.044 RESID 26 (S): H 7.873 7.873 7.895 -0.022 RESID 27 (A): HA 4.487 4.487 4.325 0.162 RESID 27 (A): H 8.435 8.435 8.604 -0.169 RESID 28 (S): HA 4.650 4.650 5.230 -0.580 RESID 28 (S): H 8.134 8.134 8.085 0.049 RESID 29 (L): HA 4.635 4.635 4.778 -0.143 RESID 29 (L): H 8.763 8.763 9.038 -0.275 RESID 30 (G): H 8.580 8.580 8.509 0.071 RESID 31 (C): HA 5.662 5.662 4.814 0.848 RESID 31 (C): H 8.786 8.786 7.865 0.921 RESID 32 (V): HA 4.724 4.724 4.717 0.007 RESID 32 (V): H 8.361 8.361 8.764 -0.403 RESID 33 (V): HA 3.370 3.370 3.456 -0.086 RESID 33 (V): H 8.635 8.635 8.437 0.198 RESID 34 (G): H 8.088 8.088 8.371 -0.283 RESID 35 (V): HA 3.925 3.925 3.980 -0.055 RESID 35 (V): H 7.785 7.785 8.195 -0.410 RESID 36 (I): HA 3.360 3.360 3.866 -0.506 RESID 36 (I): H 8.614 8.614 8.680 -0.066 RESID 37 (G): H 9.037 9.037 9.034 0.003 RESID 38 (S): HA 4.495 4.495 4.831 -0.336 RESID 38 (S): H 8.150 8.150 7.846 0.304 RESID 39 (Q): HA 4.825 4.825 5.110 -0.285 RESID 39 (Q): H 8.429 8.429 8.531 -0.102 RESID 40 (C): HA 4.987 4.987 5.007 -0.020 RESID 40 (C): H 8.974 8.974 9.009 -0.035 RESID 41 (G): H 9.375 9.375 8.934 0.441 RESID 42 (A): HA 4.658 4.658 4.990 -0.332 RESID 42 (A): H 7.131 7.131 7.523 -0.392 RESID 43 (S): HA 4.748 4.748 4.622 0.126 RESID 43 (S): H 8.325 8.325 8.343 -0.018 RESID 44 (V): HA 4.652 4.652 4.411 0.241 RESID 44 (V): H 8.784 8.784 8.632 0.152 RESID 45 (K): HA 4.821 4.821 4.750 0.071 RESID 45 (K): H 9.015 9.015 9.243 -0.228 RESID 46 (C): HA 5.493 5.493 5.556 -0.063 RESID 46 (C): H 8.943 8.943 8.759 0.184 RESID 47 (C): HA 5.677 5.677 5.312 0.365 RESID 47 (C): H 9.513 9.513 8.789 0.724 RESID 48 (K): HA 4.020 4.020 4.586 -0.566 RESID 48 (K): H 8.226 8.226 7.989 0.237 RESID 49 (D): HA 4.570 4.570 4.318 0.252 RESID 49 (D): H 8.375 8.375 8.552 -0.177 RESID 50 (D): HA 4.719 4.719 4.553 0.166 RESID 50 (D): H 8.306 8.306 8.171 0.135 RESID 51 (V): HA 4.196 4.196 4.369 -0.173 RESID 51 (V): H 7.790 7.790 8.040 -0.250 RESID 52 (T): HA 4.322 4.322 4.333 -0.011 RESID 52 (T): H 8.194 8.194 7.842 0.352 RESID 53 (N): HA 4.777 4.777 4.360 0.417 RESID 53 (N): H 8.364 8.364 8.215 0.149 RESID 54 (T): HA 4.340 4.340 4.449 -0.109 RESID 54 (T): H 8.201 8.201 8.115 0.086 RESID 55 (G): H 8.354 8.354 8.334 0.020 RESID 56 (N): HA 4.729 4.729 4.891 -0.162 RESID 56 (N): H 8.397 8.397 8.485 -0.088 RESID 57 (S): HA 4.485 4.485 4.495 -0.010 RESID 57 (S): H 8.205 8.205 8.528 -0.323 RESID 58 (G): H 8.144 8.144 7.882 0.262 RESID 59 (L): HA 4.485 4.485 4.738 -0.253 RESID 59 (L): H 8.460 8.460 8.588 -0.128 RESID 60 (I): HA 4.794 4.794 4.451 0.343 RESID 60 (I): H 8.195 8.195 8.370 -0.175 RESID 61 (I): HA 4.151 4.151 4.507 -0.356 RESID 61 (I): H 8.802 8.802 8.956 -0.154 RESID 62 (N): HA 4.617 4.617 4.805 -0.188 RESID 62 (N): H 8.607 8.607 8.765 -0.158 RESID 63 (A): HA 3.772 3.772 4.355 -0.583 RESID 63 (A): H 8.735 8.735 8.511 0.224 RESID 64 (A): HA 4.211 4.211 3.930 0.281 RESID 64 (A): H 8.354 8.354 8.423 -0.069 RESID 65 (N): HA 4.849 4.849 4.936 -0.087 RESID 65 (N): H 8.151 8.151 8.375 -0.224 RESID 66 (C): HA 5.624 5.624 5.355 0.269 RESID 66 (C): H 7.698 7.698 7.575 0.123 RESID 67 (V): HA 4.248 4.248 4.724 -0.476 RESID 67 (V): H 8.742 8.742 9.001 -0.259 N HA C CA CB H RESID 3 (T): ----- -0.144 ----- ----- ----- -0.096 RESID 4 (T): ----- -0.091 ----- ----- ----- 0.048 RESID 5 (I): ----- -0.352 ----- ----- ----- -0.459 RESID 6 (G): ----- ----- ----- ----- ----- 0.584 RESID 7 (P): ----- -0.190 ----- ----- ----- ----- RESID 8 (N): ----- -0.007 ----- ----- ----- 0.108 RESID 9 (T): ----- -0.520 ----- ----- ----- -0.338 RESID 10 (C): ----- 0.132 ----- ----- ----- 0.115 RESID 11 (S): ----- -0.249 ----- ----- ----- -0.321 RESID 12 (I): ----- -0.079 ----- ----- ----- -0.557 RESID 13 (D): ----- -0.321 ----- ----- ----- 0.585 RESID 14 (D): ----- -0.217 ----- ----- ----- 0.244 RESID 15 (Y): ----- -0.044 ----- ----- ----- 0.459 RESID 16 (K): ----- -0.069 ----- ----- ----- 0.227 RESID 17 (P): ----- 0.582 ----- ----- ----- ----- RESID 18 (Y): ----- -0.485 ----- ----- ----- 0.048 RESID 19 (C): ----- 0.390 ----- ----- ----- -0.277 RESID 20 (C): ----- 0.548 ----- ----- ----- 0.603 RESID 21 (Q): ----- 0.009 ----- ----- ----- 0.423 RESID 22 (S): ----- 0.064 ----- ----- ----- 0.222 RESID 23 (M): ----- -0.080 ----- ----- ----- 0.445 RESID 24 (S): ----- -0.037 ----- ----- ----- -0.278 RESID 25 (G): ----- ----- ----- ----- ----- 0.387 RESID 26 (S): ----- 0.044 ----- ----- ----- -0.022 RESID 27 (A): ----- 0.162 ----- ----- ----- -0.169 RESID 28 (S): ----- -0.580 ----- ----- ----- 0.049 RESID 29 (L): ----- -0.143 ----- ----- ----- -0.275 RESID 30 (G): ----- ----- ----- ----- ----- 0.071 RESID 31 (C): ----- 0.848 ----- ----- ----- 0.921 RESID 32 (V): ----- 0.007 ----- ----- ----- -0.403 RESID 33 (V): ----- -0.086 ----- ----- ----- 0.198 RESID 34 (G): ----- ----- ----- ----- ----- -0.283 RESID 35 (V): ----- -0.055 ----- ----- ----- -0.410 RESID 36 (I): ----- -0.506 ----- ----- ----- -0.066 RESID 37 (G): ----- ----- ----- ----- ----- 0.003 RESID 38 (S): ----- -0.336 ----- ----- ----- 0.304 RESID 39 (Q): ----- -0.285 ----- ----- ----- -0.102 RESID 40 (C): ----- -0.020 ----- ----- ----- -0.035 RESID 41 (G): ----- ----- ----- ----- ----- 0.441 RESID 42 (A): ----- -0.332 ----- ----- ----- -0.392 RESID 43 (S): ----- 0.126 ----- ----- ----- -0.018 RESID 44 (V): ----- 0.241 ----- ----- ----- 0.152 RESID 45 (K): ----- 0.071 ----- ----- ----- -0.228 RESID 46 (C): ----- -0.063 ----- ----- ----- 0.184 RESID 47 (C): ----- 0.365 ----- ----- ----- 0.724 RESID 48 (K): ----- -0.566 ----- ----- ----- 0.237 RESID 49 (D): ----- 0.252 ----- ----- ----- -0.177 RESID 50 (D): ----- 0.166 ----- ----- ----- 0.135 RESID 51 (V): ----- -0.173 ----- ----- ----- -0.250 RESID 52 (T): ----- -0.011 ----- ----- ----- 0.352 RESID 53 (N): ----- 0.417 ----- ----- ----- 0.149 RESID 54 (T): ----- -0.109 ----- ----- ----- 0.086 RESID 55 (G): ----- ----- ----- ----- ----- 0.020 RESID 56 (N): ----- -0.162 ----- ----- ----- -0.088 RESID 57 (S): ----- -0.010 ----- ----- ----- -0.323 RESID 58 (G): ----- ----- ----- ----- ----- 0.262 RESID 59 (L): ----- -0.253 ----- ----- ----- -0.128 RESID 60 (I): ----- 0.343 ----- ----- ----- -0.175 RESID 61 (I): ----- -0.356 ----- ----- ----- -0.154 RESID 62 (N): ----- -0.188 ----- ----- ----- -0.158 RESID 63 (A): ----- -0.583 ----- ----- ----- 0.224 RESID 64 (A): ----- 0.281 ----- ----- ----- -0.069 RESID 65 (N): ----- -0.087 ----- ----- ----- -0.224 RESID 66 (C): ----- 0.269 ----- ----- ----- 0.123 RESID 67 (V): ----- -0.476 ----- ----- ----- -0.259 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 74 Average Difference: 0.071 +/- 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: 0.313 ppm Count: 64 Average Difference: -0.042 +/- 0.312 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.562 4.562 4.643 -0.081 RESID 2 (A): H 8.617 8.617 8.613 0.004 RESID 3 (T): HA 4.394 4.394 4.378 0.016 RESID 3 (T): H 8.142 8.142 8.010 0.132 RESID 4 (T): HA 4.615 4.615 4.906 -0.291 RESID 4 (T): H 8.659 8.659 8.556 0.103 RESID 5 (I): HA 3.832 3.832 4.349 -0.517 RESID 5 (I): H 8.634 8.634 9.135 -0.501 RESID 6 (G): H 8.828 8.828 8.151 0.677 RESID 7 (P): HA 4.254 4.254 4.222 0.032 RESID 8 (N): HA 4.846 4.846 4.643 0.203 RESID 8 (N): H 8.536 8.536 8.417 0.119 RESID 9 (T): HA 3.758 3.758 4.441 -0.683 RESID 9 (T): H 7.559 7.559 7.935 -0.376 RESID 10 (C): HA 4.897 4.897 4.752 0.145 RESID 10 (C): H 8.554 8.554 8.346 0.208 RESID 11 (S): HA 4.441 4.441 4.718 -0.277 RESID 11 (S): H 8.488 8.488 8.651 -0.163 RESID 12 (I): HA 4.126 4.126 4.258 -0.132 RESID 12 (I): H 7.392 7.392 7.864 -0.472 RESID 13 (D): HA 4.361 4.361 4.626 -0.265 RESID 13 (D): H 8.694 8.694 7.994 0.700 RESID 14 (D): HA 4.373 4.373 4.588 -0.215 RESID 14 (D): H 8.640 8.640 8.345 0.295 RESID 15 (Y): HA 4.639 4.639 4.798 -0.159 RESID 15 (Y): H 7.970 7.970 7.477 0.493 RESID 16 (K): HA 4.794 4.794 4.864 -0.070 RESID 16 (K): H 8.655 8.655 9.051 -0.396 RESID 17 (P): HA 5.205 5.205 4.543 0.662 RESID 18 (Y): HA 4.653 4.653 5.090 -0.437 RESID 18 (Y): H 9.475 9.475 9.255 0.220 RESID 19 (C): HA 5.358 5.358 4.808 0.550 RESID 19 (C): H 9.004 9.004 9.339 -0.335 RESID 20 (C): HA 5.597 5.597 4.583 1.014 RESID 20 (C): H 9.838 9.838 9.058 0.780 RESID 21 (Q): HA 4.620 4.620 4.430 0.190 RESID 21 (Q): H 8.900 8.900 8.296 0.604 RESID 22 (S): HA 4.461 4.461 4.739 -0.278 RESID 22 (S): H 8.529 8.529 7.954 0.575 RESID 23 (M): HA 4.632 4.632 4.583 0.049 RESID 23 (M): H 8.566 8.566 8.539 0.027 RESID 24 (S): HA 4.254 4.254 4.343 -0.089 RESID 24 (S): H 8.534 8.534 8.614 -0.080 RESID 25 (G): H 8.729 8.729 8.189 0.540 RESID 26 (S): HA 4.575 4.575 4.728 -0.153 RESID 26 (S): H 7.873 7.873 7.602 0.271 RESID 27 (A): HA 4.487 4.487 4.477 0.010 RESID 27 (A): H 8.435 8.435 8.238 0.197 RESID 28 (S): HA 4.650 4.650 4.149 0.501 RESID 28 (S): H 8.134 8.134 8.850 -0.716 RESID 29 (L): HA 4.635 4.635 4.222 0.413 RESID 29 (L): H 8.763 8.763 8.821 -0.058 RESID 30 (G): H 8.580 8.580 9.088 -0.508 RESID 31 (C): HA 5.662 5.662 5.059 0.603 RESID 31 (C): H 8.786 8.786 8.004 0.782 RESID 32 (V): HA 4.724 4.724 4.368 0.356 RESID 32 (V): H 8.361 8.361 8.039 0.322 RESID 33 (V): HA 3.370 3.370 3.685 -0.315 RESID 33 (V): H 8.635 8.635 8.592 0.043 RESID 34 (G): H 8.088 8.088 8.231 -0.143 RESID 35 (V): HA 3.925 3.925 3.972 -0.047 RESID 35 (V): H 7.785 7.785 7.900 -0.115 RESID 36 (I): HA 3.360 3.360 3.985 -0.625 RESID 36 (I): H 8.614 8.614 8.557 0.057 RESID 37 (G): H 9.037 9.037 9.057 -0.020 RESID 38 (S): HA 4.495 4.495 4.802 -0.307 RESID 38 (S): H 8.150 8.150 7.787 0.363 RESID 39 (Q): HA 4.825 4.825 4.890 -0.065 RESID 39 (Q): H 8.429 8.429 8.465 -0.036 RESID 40 (C): HA 4.987 4.987 4.689 0.298 RESID 40 (C): H 8.974 8.974 8.993 -0.019 RESID 41 (G): H 9.375 9.375 8.967 0.408 RESID 42 (A): HA 4.658 4.658 4.559 0.100 RESID 42 (A): H 7.131 7.131 7.329 -0.198 RESID 43 (S): HA 4.748 4.748 4.356 0.392 RESID 43 (S): H 8.325 8.325 8.373 -0.048 RESID 44 (V): HA 4.652 4.652 4.449 0.203 RESID 44 (V): H 8.784 8.784 8.198 0.586 RESID 45 (K): HA 4.821 4.821 4.770 0.051 RESID 45 (K): H 9.015 9.015 9.281 -0.266 RESID 46 (C): HA 5.493 5.493 5.848 -0.355 RESID 46 (C): H 8.943 8.943 8.066 0.877 RESID 47 (C): HA 5.677 5.677 5.820 -0.143 RESID 47 (C): H 9.513 9.513 9.211 0.302 RESID 48 (K): HA 4.020 4.020 4.921 -0.901 RESID 48 (K): H 8.226 8.226 8.823 -0.597 RESID 49 (D): HA 4.570 4.570 4.720 -0.150 RESID 49 (D): H 8.375 8.375 8.961 -0.586 RESID 50 (D): HA 4.719 4.719 4.530 0.189 RESID 50 (D): H 8.306 8.306 7.982 0.324 RESID 51 (V): HA 4.196 4.196 4.110 0.086 RESID 51 (V): H 7.790 7.790 7.802 -0.012 RESID 52 (T): HA 4.322 4.322 4.200 0.122 RESID 52 (T): H 8.194 8.194 8.329 -0.135 RESID 53 (N): HA 4.777 4.777 4.810 -0.033 RESID 53 (N): H 8.364 8.364 8.079 0.285 RESID 54 (T): HA 4.340 4.340 4.178 0.162 RESID 54 (T): H 8.201 8.201 7.849 0.352 RESID 55 (G): H 8.354 8.354 8.336 0.018 RESID 56 (N): HA 4.729 4.729 4.435 0.294 RESID 56 (N): H 8.397 8.397 8.618 -0.221 RESID 57 (S): HA 4.485 4.485 4.454 0.031 RESID 57 (S): H 8.205 8.205 8.522 -0.317 RESID 58 (G): H 8.144 8.144 7.713 0.431 RESID 59 (L): HA 4.485 4.485 4.814 -0.329 RESID 59 (L): H 8.460 8.460 8.036 0.424 RESID 60 (I): HA 4.794 4.794 4.368 0.426 RESID 60 (I): H 8.195 8.195 8.065 0.130 RESID 61 (I): HA 4.151 4.151 3.980 0.171 RESID 61 (I): H 8.802 8.802 7.707 1.095 RESID 62 (N): HA 4.617 4.617 4.303 0.314 RESID 62 (N): H 8.607 8.607 8.936 -0.329 RESID 63 (A): HA 3.772 3.772 4.369 -0.597 RESID 63 (A): H 8.735 8.735 7.671 1.064 RESID 64 (A): HA 4.211 4.211 4.307 -0.096 RESID 64 (A): H 8.354 8.354 8.179 0.175 RESID 65 (N): HA 4.849 4.849 4.862 -0.013 RESID 65 (N): H 8.151 8.151 8.120 0.031 RESID 66 (C): HA 5.624 5.624 5.085 0.539 RESID 66 (C): H 7.698 7.698 8.126 -0.428 RESID 67 (V): HA 4.248 4.248 4.417 -0.169 RESID 67 (V): H 8.742 8.742 7.654 1.088 N HA C CA CB H RESID 3 (T): ----- 0.016 ----- ----- ----- 0.132 RESID 4 (T): ----- -0.291 ----- ----- ----- 0.103 RESID 5 (I): ----- -0.517 ----- ----- ----- -0.501 RESID 6 (G): ----- ----- ----- ----- ----- 0.677 RESID 7 (P): ----- 0.032 ----- ----- ----- ----- RESID 8 (N): ----- 0.203 ----- ----- ----- 0.119 RESID 9 (T): ----- -0.683 ----- ----- ----- -0.376 RESID 10 (C): ----- 0.145 ----- ----- ----- 0.208 RESID 11 (S): ----- -0.277 ----- ----- ----- -0.163 RESID 12 (I): ----- -0.132 ----- ----- ----- -0.472 RESID 13 (D): ----- -0.265 ----- ----- ----- 0.700 RESID 14 (D): ----- -0.215 ----- ----- ----- 0.295 RESID 15 (Y): ----- -0.159 ----- ----- ----- 0.493 RESID 16 (K): ----- -0.070 ----- ----- ----- -0.396 RESID 17 (P): ----- 0.662 ----- ----- ----- ----- RESID 18 (Y): ----- -0.437 ----- ----- ----- 0.220 RESID 19 (C): ----- 0.550 ----- ----- ----- -0.335 RESID 20 (C): ----- 1.014 ----- ----- ----- 0.780 RESID 21 (Q): ----- 0.190 ----- ----- ----- 0.604 RESID 22 (S): ----- -0.278 ----- ----- ----- 0.575 RESID 23 (M): ----- 0.049 ----- ----- ----- 0.027 RESID 24 (S): ----- -0.089 ----- ----- ----- -0.080 RESID 25 (G): ----- ----- ----- ----- ----- 0.540 RESID 26 (S): ----- -0.153 ----- ----- ----- 0.271 RESID 27 (A): ----- 0.010 ----- ----- ----- 0.197 RESID 28 (S): ----- 0.501 ----- ----- ----- -0.716 RESID 29 (L): ----- 0.413 ----- ----- ----- -0.058 RESID 30 (G): ----- ----- ----- ----- ----- -0.508 RESID 31 (C): ----- 0.603 ----- ----- ----- 0.782 RESID 32 (V): ----- 0.356 ----- ----- ----- 0.322 RESID 33 (V): ----- -0.315 ----- ----- ----- 0.043 RESID 34 (G): ----- ----- ----- ----- ----- -0.143 RESID 35 (V): ----- -0.047 ----- ----- ----- -0.115 RESID 36 (I): ----- -0.625 ----- ----- ----- 0.057 RESID 37 (G): ----- ----- ----- ----- ----- -0.020 RESID 38 (S): ----- -0.307 ----- ----- ----- 0.363 RESID 39 (Q): ----- -0.065 ----- ----- ----- -0.036 RESID 40 (C): ----- 0.298 ----- ----- ----- -0.019 RESID 41 (G): ----- ----- ----- ----- ----- 0.408 RESID 42 (A): ----- 0.100 ----- ----- ----- -0.198 RESID 43 (S): ----- 0.392 ----- ----- ----- -0.048 RESID 44 (V): ----- 0.203 ----- ----- ----- 0.586 RESID 45 (K): ----- 0.051 ----- ----- ----- -0.266 RESID 46 (C): ----- -0.355 ----- ----- ----- 0.877 RESID 47 (C): ----- -0.143 ----- ----- ----- 0.302 RESID 48 (K): ----- -0.901 ----- ----- ----- -0.597 RESID 49 (D): ----- -0.150 ----- ----- ----- -0.586 RESID 50 (D): ----- 0.189 ----- ----- ----- 0.324 RESID 51 (V): ----- 0.086 ----- ----- ----- -0.012 RESID 52 (T): ----- 0.122 ----- ----- ----- -0.135 RESID 53 (N): ----- -0.033 ----- ----- ----- 0.285 RESID 54 (T): ----- 0.162 ----- ----- ----- 0.352 RESID 55 (G): ----- ----- ----- ----- ----- 0.018 RESID 56 (N): ----- 0.294 ----- ----- ----- -0.221 RESID 57 (S): ----- 0.031 ----- ----- ----- -0.317 RESID 58 (G): ----- ----- ----- ----- ----- 0.431 RESID 59 (L): ----- -0.329 ----- ----- ----- 0.424 RESID 60 (I): ----- 0.426 ----- ----- ----- 0.130 RESID 61 (I): ----- 0.171 ----- ----- ----- 1.095 RESID 62 (N): ----- 0.314 ----- ----- ----- -0.329 RESID 63 (A): ----- -0.597 ----- ----- ----- 1.064 RESID 64 (A): ----- -0.096 ----- ----- ----- 0.175 RESID 65 (N): ----- -0.013 ----- ----- ----- 0.031 RESID 66 (C): ----- 0.539 ----- ----- ----- -0.428 RESID 67 (V): ----- -0.169 ----- ----- ----- 1.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 74 Average Difference: 0.005 +/- 0.386 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: 0.443 ppm Count: 64 Average Difference: -0.125 +/- 0.429 ppm