For BMRB entry 19212: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 124.400 -3.249 RESID 2 (K): H 8.253 8.253 8.543 -0.290 RESID 3 (E): N 121.214 121.214 118.215 2.999 RESID 3 (E): HA 4.322 4.322 4.449 -0.127 RESID 3 (E): H 8.581 8.581 8.305 0.276 RESID 4 (C): N 119.597 119.597 120.125 -0.528 RESID 4 (C): HA 4.975 4.975 4.570 0.405 RESID 4 (C): H 8.028 8.028 7.853 0.175 RESID 5 (D): N 119.597 119.597 125.433 -5.836 RESID 5 (D): HA 4.817 4.817 4.907 -0.090 RESID 5 (D): H 8.690 8.690 9.190 -0.500 RESID 6 (C): N 112.573 112.573 115.541 -2.968 RESID 6 (C): HA 4.931 4.931 4.820 0.111 RESID 6 (C): H 6.888 6.888 7.519 -0.631 RESID 7 (S): N 119.349 119.349 118.054 1.295 RESID 7 (S): HA 4.226 4.226 4.462 -0.236 RESID 7 (S): H 9.584 9.584 8.854 0.730 RESID 8 (S): N 115.557 115.557 117.572 -2.015 RESID 8 (S): HA 5.137 5.137 4.840 0.297 RESID 8 (S): H 7.776 7.776 7.584 0.192 RESID 9 (P): HA 4.559 4.559 4.583 -0.024 RESID 10 (E): N 116.738 116.738 116.898 -0.160 RESID 10 (E): HA 4.294 4.294 4.404 -0.110 RESID 10 (E): H 8.165 8.165 8.340 -0.175 RESID 11 (N): N 120.592 120.592 120.387 0.205 RESID 11 (N): HA 4.794 4.794 4.953 -0.159 RESID 11 (N): H 7.175 7.175 7.626 -0.451 RESID 12 (P): HA 4.704 4.704 4.467 0.237 RESID 13 (C): N 117.795 117.795 116.175 1.620 RESID 13 (C): HA 4.648 4.648 4.555 0.093 RESID 13 (C): H 8.847 8.847 8.153 0.694 RESID 14 (C): N 112.262 112.262 118.042 -5.780 RESID 14 (C): HA 5.056 5.056 4.866 0.190 RESID 14 (C): H 7.448 7.448 7.400 0.048 RESID 15 (D): N 121.027 121.027 124.417 -3.390 RESID 15 (D): HA 4.570 4.570 4.444 0.126 RESID 15 (D): H 8.130 8.130 8.487 -0.357 RESID 16 (A): N 130.920 130.920 129.439 1.481 RESID 16 (A): HA 4.148 4.148 4.117 0.031 RESID 16 (A): H 8.915 8.915 8.422 0.493 RESID 17 (A): N 117.732 117.732 121.038 -3.306 RESID 17 (A): HA 4.361 4.361 4.135 0.226 RESID 17 (A): H 8.588 8.588 7.907 0.681 RESID 18 (T): N 105.299 105.299 111.209 -5.910 RESID 18 (T): HA 4.445 4.445 4.350 0.095 RESID 18 (T): H 7.660 7.660 8.009 -0.349 RESID 19 (C): N 119.038 119.038 119.826 -0.788 RESID 19 (C): HA 4.642 4.642 4.103 0.539 RESID 19 (C): H 8.520 8.520 8.593 -0.073 RESID 20 (K): N 118.354 118.354 117.527 0.827 RESID 20 (K): HA 4.945 4.945 4.662 0.283 RESID 20 (K): H 7.878 7.878 7.445 0.433 RESID 21 (L): N 120.405 120.405 120.192 0.213 RESID 21 (L): HA 4.285 4.285 4.381 -0.096 RESID 21 (L): H 9.127 9.127 8.447 0.680 RESID 22 (R): N 122.457 122.457 126.571 -4.114 RESID 22 (R): HA 4.448 4.448 4.374 0.074 RESID 22 (R): H 8.403 8.403 8.263 0.140 RESID 23 (P): HA 4.389 4.389 4.511 -0.122 RESID 24 (G): N 113.629 113.629 106.505 7.124 RESID 24 (G): H 8.752 8.752 8.268 0.484 RESID 25 (A): N 123.389 123.389 121.536 1.853 RESID 25 (A): HA 4.540 4.540 4.161 0.379 RESID 25 (A): H 7.857 7.857 7.527 0.330 RESID 26 (Q): N 117.396 117.396 121.246 -3.850 RESID 26 (Q): HA 4.113 4.113 3.996 0.117 RESID 26 (Q): H 8.745 8.745 8.252 0.493 RESID 27 (C): N 113.256 113.256 115.031 -1.775 RESID 27 (C): HA 4.555 4.555 4.791 -0.236 RESID 27 (C): H 7.721 7.721 7.495 0.226 RESID 28 (G): N 104.864 104.864 108.852 -3.988 RESID 28 (G): H 9.086 9.086 8.568 0.518 RESID 29 (E): N 118.034 118.034 118.235 -0.201 RESID 29 (E): HA 4.782 4.782 4.539 0.243 RESID 29 (E): H 7.762 7.762 7.537 0.225 RESID 30 (G): N 108.470 108.470 109.143 -0.673 RESID 30 (G): H 8.315 8.315 8.137 0.178 RESID 31 (L): N 120.903 120.903 121.087 -0.184 RESID 31 (L): HA 4.354 4.354 4.229 0.125 RESID 31 (L): H 8.895 8.895 8.785 0.110 RESID 32 (C): N 114.873 114.873 118.086 -3.213 RESID 32 (C): HA 5.108 5.108 4.614 0.494 RESID 32 (C): H 8.376 8.376 8.827 -0.451 RESID 33 (C): N 121.151 121.151 121.466 -0.315 RESID 33 (C): HA 5.291 5.291 5.199 0.092 RESID 33 (C): H 7.291 7.291 7.696 -0.405 RESID 34 (E): N 128.487 128.487 124.981 3.506 RESID 34 (E): HA 4.682 4.682 4.485 0.197 RESID 34 (E): H 9.652 9.652 8.502 1.150 RESID 35 (Q): N 125.441 125.441 122.317 3.124 RESID 35 (Q): HA 3.999 3.999 3.964 0.035 RESID 35 (Q): H 9.373 9.373 9.230 0.143 RESID 36 (C): N 105.424 105.424 111.913 -6.489 RESID 36 (C): HA 4.801 4.801 4.116 0.685 RESID 36 (C): H 8.410 8.410 8.386 0.024 RESID 37 (K): N 120.965 120.965 118.534 2.431 RESID 37 (K): HA 4.703 4.703 4.462 0.241 RESID 37 (K): H 7.939 7.939 7.780 0.159 RESID 38 (F): N 119.722 119.722 120.782 -1.060 RESID 38 (F): HA 5.141 5.141 5.052 0.089 RESID 38 (F): H 8.192 8.192 8.491 -0.299 RESID 39 (S): N 121.524 121.524 119.481 2.043 RESID 39 (S): HA 4.274 4.274 4.346 -0.072 RESID 39 (S): H 8.963 8.963 8.939 0.024 RESID 40 (R): N 121.711 121.711 119.835 1.876 RESID 40 (R): HA 4.101 4.101 4.488 -0.387 RESID 40 (R): H 8.485 8.485 8.588 -0.103 RESID 41 (A): N 123.576 123.576 122.342 1.234 RESID 41 (A): HA 3.724 3.724 4.377 -0.653 RESID 41 (A): H 8.417 8.417 8.226 0.191 RESID 42 (G): N 110.397 110.397 107.778 2.619 RESID 42 (G): H 8.520 8.520 8.783 -0.263 RESID 43 (K): N 122.643 122.643 120.194 2.449 RESID 43 (K): HA 4.149 4.149 4.499 -0.350 RESID 43 (K): H 7.441 7.441 7.313 0.128 RESID 44 (I): N 128.798 128.798 128.972 -0.174 RESID 44 (I): HA 4.122 4.122 4.195 -0.073 RESID 44 (I): H 8.793 8.793 8.745 0.048 RESID 45 (C): N 123.700 123.700 125.224 -1.524 RESID 45 (C): HA 5.172 5.172 4.327 0.845 RESID 45 (C): H 9.325 9.325 8.696 0.629 RESID 46 (R): N 123.265 123.265 117.957 5.308 RESID 46 (R): HA 4.442 4.442 4.602 -0.160 RESID 46 (R): H 7.475 7.475 7.372 0.103 RESID 47 (I): N 127.244 127.244 119.098 8.146 RESID 47 (I): HA 4.254 4.254 4.416 -0.162 RESID 47 (I): H 8.417 8.417 8.370 0.047 RESID 48 (A): N 130.660 130.660 125.037 5.623 RESID 48 (A): HA 4.245 4.245 4.859 -0.614 RESID 48 (A): H 9.322 9.322 8.453 0.869 RESID 49 (R): N 120.352 120.352 124.148 -3.796 RESID 49 (R): HA 4.407 4.407 4.470 -0.063 RESID 49 (R): H 8.150 8.150 8.901 -0.751 RESID 50 (G): N 108.819 108.819 115.078 -6.259 RESID 50 (G): H 7.329 7.329 8.295 -0.966 RESID 51 (D): N 121.337 121.337 118.970 2.367 RESID 51 (D): HA 4.561 4.561 4.499 0.062 RESID 51 (D): H 8.090 8.090 6.643 1.447 RESID 52 (W): N 119.227 119.227 122.185 -2.958 RESID 52 (W): HA 4.640 4.640 4.945 -0.305 RESID 52 (W): H 7.812 7.812 7.339 0.473 RESID 53 (N): N 116.695 116.695 120.302 -3.607 RESID 53 (N): HA 4.750 4.750 4.993 -0.243 RESID 53 (N): H 8.310 8.310 8.692 -0.382 RESID 54 (D): N 119.908 119.908 122.990 -3.082 RESID 54 (D): HA 4.819 4.819 4.737 0.082 RESID 54 (D): H 8.090 8.090 8.544 -0.454 RESID 55 (D): N 121.524 121.524 120.378 1.146 RESID 55 (D): HA 5.023 5.023 4.826 0.197 RESID 55 (D): H 8.520 8.520 8.423 0.097 RESID 56 (R): N 119.970 119.970 122.167 -2.197 RESID 56 (R): HA 5.291 5.291 4.462 0.830 RESID 56 (R): H 8.533 8.533 8.483 0.050 RESID 57 (C): N 119.286 119.286 123.210 -3.924 RESID 57 (C): HA 4.856 4.856 4.459 0.397 RESID 57 (C): H 9.222 9.222 8.816 0.406 RESID 58 (T): N 113.194 113.194 118.642 -5.448 RESID 58 (T): HA 4.442 4.442 4.188 0.254 RESID 58 (T): H 10.048 10.048 9.028 1.020 RESID 59 (G): N 111.765 111.765 109.590 2.175 RESID 59 (G): H 8.458 8.458 7.789 0.669 RESID 60 (Q): N 114.377 114.377 118.718 -4.341 RESID 60 (Q): HA 4.298 4.298 4.065 0.233 RESID 60 (Q): H 7.857 7.857 8.270 -0.413 RESID 61 (S): N 110.770 110.770 114.923 -4.153 RESID 61 (S): HA 3.880 3.880 4.257 -0.377 RESID 61 (S): H 6.540 6.540 7.503 -0.963 RESID 62 (A): N 125.565 125.565 126.311 -0.746 RESID 62 (A): HA 4.435 4.435 4.526 -0.091 RESID 62 (A): H 8.936 8.936 8.817 0.119 RESID 63 (D): N 117.546 117.546 115.758 1.788 RESID 63 (D): HA 4.895 4.895 4.740 0.155 RESID 63 (D): H 8.117 8.117 8.209 -0.092 RESID 64 (C): N 121.338 121.338 119.048 2.290 RESID 64 (C): HA 5.441 5.441 4.799 0.642 RESID 64 (C): H 8.868 8.868 8.312 0.556 RESID 65 (P): HA 4.361 4.361 4.655 -0.294 RESID 66 (R): N 119.930 119.930 118.160 1.770 RESID 66 (R): HA 4.386 4.386 4.820 -0.434 RESID 66 (R): H 8.232 8.232 8.264 -0.032 RESID 67 (N): N 124.642 124.642 118.892 5.750 RESID 67 (N): HA 4.784 4.784 4.709 0.075 RESID 67 (N): H 8.887 8.887 8.570 0.317 RESID 68 (P): HA 4.313 4.313 4.371 -0.058 RESID 69 (W): N 118.875 118.875 116.463 2.412 RESID 69 (W): HA 4.554 4.554 4.712 -0.158 RESID 69 (W): H 7.941 7.941 7.073 0.868 RESID 70 (N): N 119.579 119.579 120.671 -1.092 RESID 70 (N): HA 4.707 4.707 4.415 0.292 RESID 70 (N): H 7.866 7.866 7.461 0.405 N HA C CA CB H RESID 3 (E): 2.999 -0.127 ----- ----- ----- 0.276 RESID 4 (C): -0.528 0.405 ----- ----- ----- 0.175 RESID 5 (D): -5.836 -0.090 ----- ----- ----- -0.500 RESID 6 (C): -2.968 0.111 ----- ----- ----- -0.631 RESID 7 (S): 1.295 -0.236 ----- ----- ----- 0.730 RESID 8 (S): -2.015 0.297 ----- ----- ----- 0.192 RESID 9 (P): ----- -0.024 ----- ----- ----- ----- RESID 10 (E): -0.160 -0.110 ----- ----- ----- -0.175 RESID 11 (N): 0.205 -0.159 ----- ----- ----- -0.451 RESID 12 (P): ----- 0.237 ----- ----- ----- ----- RESID 13 (C): 1.620 0.093 ----- ----- ----- 0.694 RESID 14 (C): -5.780 0.190 ----- ----- ----- 0.048 RESID 15 (D): -3.390 0.126 ----- ----- ----- -0.357 RESID 16 (A): 1.481 0.031 ----- ----- ----- 0.493 RESID 17 (A): -3.306 0.226 ----- ----- ----- 0.681 RESID 18 (T): -5.910 0.095 ----- ----- ----- -0.349 RESID 19 (C): -0.788 0.539 ----- ----- ----- -0.073 RESID 20 (K): 0.827 0.283 ----- ----- ----- 0.433 RESID 21 (L): 0.213 -0.096 ----- ----- ----- 0.680 RESID 22 (R): -4.114 0.074 ----- ----- ----- 0.140 RESID 23 (P): ----- -0.122 ----- ----- ----- ----- RESID 24 (G): 7.124 ----- ----- ----- ----- 0.484 RESID 25 (A): 1.853 0.379 ----- ----- ----- 0.330 RESID 26 (Q): -3.850 0.117 ----- ----- ----- 0.493 RESID 27 (C): -1.775 -0.236 ----- ----- ----- 0.226 RESID 28 (G): -3.988 ----- ----- ----- ----- 0.518 RESID 29 (E): -0.201 0.243 ----- ----- ----- 0.225 RESID 30 (G): -0.673 ----- ----- ----- ----- 0.178 RESID 31 (L): -0.184 0.125 ----- ----- ----- 0.110 RESID 32 (C): -3.213 0.494 ----- ----- ----- -0.451 RESID 33 (C): -0.315 0.092 ----- ----- ----- -0.405 RESID 34 (E): 3.506 0.197 ----- ----- ----- 1.150 RESID 35 (Q): 3.124 0.035 ----- ----- ----- 0.143 RESID 36 (C): -6.489 0.685 ----- ----- ----- 0.024 RESID 37 (K): 2.431 0.241 ----- ----- ----- 0.159 RESID 38 (F): -1.060 0.089 ----- ----- ----- -0.299 RESID 39 (S): 2.043 -0.072 ----- ----- ----- 0.024 RESID 40 (R): 1.876 -0.387 ----- ----- ----- -0.103 RESID 41 (A): 1.234 -0.653 ----- ----- ----- 0.191 RESID 42 (G): 2.619 ----- ----- ----- ----- -0.263 RESID 43 (K): 2.449 -0.350 ----- ----- ----- 0.128 RESID 44 (I): -0.174 -0.073 ----- ----- ----- 0.048 RESID 45 (C): -1.524 0.845 ----- ----- ----- 0.629 RESID 46 (R): 5.308 -0.160 ----- ----- ----- 0.103 RESID 47 (I): 8.146 -0.162 ----- ----- ----- 0.047 RESID 48 (A): 5.623 -0.614 ----- ----- ----- 0.869 RESID 49 (R): -3.796 -0.063 ----- ----- ----- -0.751 RESID 50 (G): -6.259 ----- ----- ----- ----- -0.966 RESID 51 (D): 2.367 0.062 ----- ----- ----- 1.447 RESID 52 (W): -2.958 -0.305 ----- ----- ----- 0.473 RESID 53 (N): -3.607 -0.243 ----- ----- ----- -0.382 RESID 54 (D): -3.082 0.082 ----- ----- ----- -0.454 RESID 55 (D): 1.146 0.197 ----- ----- ----- 0.097 RESID 56 (R): -2.197 0.830 ----- ----- ----- 0.050 RESID 57 (C): -3.924 0.397 ----- ----- ----- 0.406 RESID 58 (T): -5.448 0.254 ----- ----- ----- 1.020 RESID 59 (G): 2.175 ----- ----- ----- ----- 0.669 RESID 60 (Q): -4.341 0.233 ----- ----- ----- -0.413 RESID 61 (S): -4.153 -0.377 ----- ----- ----- -0.963 RESID 62 (A): -0.746 -0.091 ----- ----- ----- 0.119 RESID 63 (D): 1.788 0.155 ----- ----- ----- -0.092 RESID 64 (C): 2.290 0.642 ----- ----- ----- 0.556 RESID 65 (P): ----- -0.294 ----- ----- ----- ----- RESID 66 (R): 1.770 -0.434 ----- ----- ----- -0.032 RESID 67 (N): 5.750 0.075 ----- ----- ----- 0.317 RESID 68 (P): ----- -0.058 ----- ----- ----- ----- RESID 69 (W): 2.412 -0.158 ----- ----- ----- 0.868 RESID 70 (N): -1.092 0.292 ----- ----- ----- 0.405 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 64 Average Difference: 0.428 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 74 Average Difference: -0.102 +/- 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: 0.503 ppm Count: 64 Average Difference: -0.135 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 124.624 -3.473 RESID 2 (K): H 8.253 8.253 8.486 -0.233 RESID 3 (E): N 121.214 121.214 117.853 3.361 RESID 3 (E): HA 4.322 4.322 4.496 -0.174 RESID 3 (E): H 8.581 8.581 8.025 0.556 RESID 4 (C): N 119.597 119.597 120.468 -0.871 RESID 4 (C): HA 4.975 4.975 4.832 0.143 RESID 4 (C): H 8.028 8.028 8.172 -0.144 RESID 5 (D): N 119.597 119.597 123.194 -3.597 RESID 5 (D): HA 4.817 4.817 4.646 0.171 RESID 5 (D): H 8.690 8.690 8.867 -0.177 RESID 6 (C): N 112.573 112.573 116.410 -3.837 RESID 6 (C): HA 4.931 4.931 4.752 0.179 RESID 6 (C): H 6.888 6.888 7.927 -1.039 RESID 7 (S): N 119.349 119.349 116.806 2.543 RESID 7 (S): HA 4.226 4.226 4.593 -0.367 RESID 7 (S): H 9.584 9.584 8.473 1.111 RESID 8 (S): N 115.557 115.557 117.338 -1.781 RESID 8 (S): HA 5.137 5.137 4.670 0.467 RESID 8 (S): H 7.776 7.776 7.705 0.071 RESID 9 (P): HA 4.559 4.559 4.363 0.196 RESID 10 (E): N 116.738 116.738 117.853 -1.115 RESID 10 (E): HA 4.294 4.294 4.109 0.185 RESID 10 (E): H 8.165 8.165 8.378 -0.213 RESID 11 (N): N 120.592 120.592 120.241 0.351 RESID 11 (N): HA 4.794 4.794 4.787 0.007 RESID 11 (N): H 7.175 7.175 7.970 -0.795 RESID 12 (P): HA 4.704 4.704 4.426 0.278 RESID 13 (C): N 117.795 117.795 117.130 0.665 RESID 13 (C): HA 4.648 4.648 4.351 0.297 RESID 13 (C): H 8.847 8.847 7.891 0.956 RESID 14 (C): N 112.262 112.262 118.193 -5.931 RESID 14 (C): HA 5.056 5.056 4.868 0.188 RESID 14 (C): H 7.448 7.448 7.507 -0.059 RESID 15 (D): N 121.027 121.027 126.419 -5.392 RESID 15 (D): HA 4.570 4.570 4.465 0.105 RESID 15 (D): H 8.130 8.130 8.898 -0.768 RESID 16 (A): N 130.920 130.920 129.337 1.583 RESID 16 (A): HA 4.148 4.148 3.999 0.149 RESID 16 (A): H 8.915 8.915 8.684 0.231 RESID 17 (A): N 117.732 117.732 122.150 -4.418 RESID 17 (A): HA 4.361 4.361 4.102 0.259 RESID 17 (A): H 8.588 8.588 8.189 0.399 RESID 18 (T): N 105.299 105.299 109.234 -3.935 RESID 18 (T): HA 4.445 4.445 4.453 -0.008 RESID 18 (T): H 7.660 7.660 8.236 -0.576 RESID 19 (C): N 119.038 119.038 116.402 2.636 RESID 19 (C): HA 4.642 4.642 4.154 0.488 RESID 19 (C): H 8.520 8.520 7.749 0.771 RESID 20 (K): N 118.354 118.354 117.524 0.830 RESID 20 (K): HA 4.945 4.945 4.679 0.266 RESID 20 (K): H 7.878 7.878 7.345 0.533 RESID 21 (L): N 120.405 120.405 121.291 -0.886 RESID 21 (L): HA 4.285 4.285 4.583 -0.298 RESID 21 (L): H 9.127 9.127 8.575 0.552 RESID 22 (R): N 122.457 122.457 125.901 -3.444 RESID 22 (R): HA 4.448 4.448 4.354 0.094 RESID 22 (R): H 8.403 8.403 8.084 0.319 RESID 23 (P): HA 4.389 4.389 4.553 -0.164 RESID 24 (G): N 113.629 113.629 105.935 7.694 RESID 24 (G): H 8.752 8.752 8.273 0.479 RESID 25 (A): N 123.389 123.389 122.221 1.168 RESID 25 (A): HA 4.540 4.540 4.185 0.355 RESID 25 (A): H 7.857 7.857 7.414 0.443 RESID 26 (Q): N 117.396 117.396 122.319 -4.923 RESID 26 (Q): HA 4.113 4.113 4.135 -0.022 RESID 26 (Q): H 8.745 8.745 8.204 0.541 RESID 27 (C): N 113.256 113.256 112.322 0.934 RESID 27 (C): HA 4.555 4.555 4.637 -0.082 RESID 27 (C): H 7.721 7.721 7.151 0.570 RESID 28 (G): N 104.864 104.864 110.025 -5.161 RESID 28 (G): H 9.086 9.086 8.699 0.387 RESID 29 (E): N 118.034 118.034 119.167 -1.133 RESID 29 (E): HA 4.782 4.782 4.537 0.244 RESID 29 (E): H 7.762 7.762 7.530 0.232 RESID 30 (G): N 108.470 108.470 107.270 1.200 RESID 30 (G): H 8.315 8.315 8.070 0.245 RESID 31 (L): N 120.903 120.903 118.105 2.798 RESID 31 (L): HA 4.354 4.354 4.643 -0.289 RESID 31 (L): H 8.895 8.895 8.132 0.763 RESID 32 (C): N 114.873 114.873 118.619 -3.746 RESID 32 (C): HA 5.108 5.108 4.497 0.611 RESID 32 (C): H 8.376 8.376 8.211 0.165 RESID 33 (C): N 121.151 121.151 121.708 -0.557 RESID 33 (C): HA 5.291 5.291 5.087 0.204 RESID 33 (C): H 7.291 7.291 7.970 -0.679 RESID 34 (E): N 128.487 128.487 128.885 -0.398 RESID 34 (E): HA 4.682 4.682 4.574 0.108 RESID 34 (E): H 9.652 9.652 8.758 0.894 RESID 35 (Q): N 125.441 125.441 124.971 0.470 RESID 35 (Q): HA 3.999 3.999 3.959 0.040 RESID 35 (Q): H 9.373 9.373 9.089 0.284 RESID 36 (C): N 105.424 105.424 112.758 -7.334 RESID 36 (C): HA 4.801 4.801 4.225 0.576 RESID 36 (C): H 8.410 8.410 8.420 -0.010 RESID 37 (K): N 120.965 120.965 117.961 3.004 RESID 37 (K): HA 4.703 4.703 4.380 0.323 RESID 37 (K): H 7.939 7.939 7.250 0.689 RESID 38 (F): N 119.722 119.722 120.844 -1.122 RESID 38 (F): HA 5.141 5.141 4.625 0.516 RESID 38 (F): H 8.192 8.192 8.496 -0.304 RESID 39 (S): N 121.524 121.524 121.841 -0.317 RESID 39 (S): HA 4.274 4.274 4.344 -0.070 RESID 39 (S): H 8.963 8.963 8.434 0.529 RESID 40 (R): N 121.711 121.711 119.972 1.739 RESID 40 (R): HA 4.101 4.101 4.503 -0.402 RESID 40 (R): H 8.485 8.485 8.452 0.033 RESID 41 (A): N 123.576 123.576 122.882 0.694 RESID 41 (A): HA 3.724 3.724 4.316 -0.592 RESID 41 (A): H 8.417 8.417 8.338 0.079 RESID 42 (G): N 110.397 110.397 108.337 2.060 RESID 42 (G): H 8.520 8.520 8.793 -0.273 RESID 43 (K): N 122.643 122.643 120.380 2.263 RESID 43 (K): HA 4.149 4.149 4.619 -0.470 RESID 43 (K): H 7.441 7.441 7.325 0.116 RESID 44 (I): N 128.798 128.798 128.966 -0.168 RESID 44 (I): HA 4.122 4.122 4.332 -0.210 RESID 44 (I): H 8.793 8.793 8.871 -0.078 RESID 45 (C): N 123.700 123.700 123.146 0.554 RESID 45 (C): HA 5.172 5.172 4.744 0.428 RESID 45 (C): H 9.325 9.325 8.516 0.809 RESID 46 (R): N 123.265 123.265 119.326 3.939 RESID 46 (R): HA 4.442 4.442 4.574 -0.132 RESID 46 (R): H 7.475 7.475 7.556 -0.081 RESID 47 (I): N 127.244 127.244 122.028 5.216 RESID 47 (I): HA 4.254 4.254 4.086 0.168 RESID 47 (I): H 8.417 8.417 8.417 -0.000 RESID 48 (A): N 130.660 130.660 128.316 2.344 RESID 48 (A): HA 4.245 4.245 4.749 -0.504 RESID 48 (A): H 9.322 9.322 8.196 1.126 RESID 49 (R): N 120.352 120.352 122.286 -1.934 RESID 49 (R): HA 4.407 4.407 4.598 -0.191 RESID 49 (R): H 8.150 8.150 8.981 -0.831 RESID 50 (G): N 108.819 108.819 112.724 -3.905 RESID 50 (G): H 7.329 7.329 8.440 -1.111 RESID 51 (D): N 121.337 121.337 118.702 2.635 RESID 51 (D): HA 4.561 4.561 4.574 -0.013 RESID 51 (D): H 8.090 8.090 6.306 1.784 RESID 52 (W): N 119.227 119.227 120.506 -1.279 RESID 52 (W): HA 4.640 4.640 5.036 -0.396 RESID 52 (W): H 7.812 7.812 7.058 0.754 RESID 53 (N): N 116.695 116.695 119.856 -3.161 RESID 53 (N): HA 4.750 4.750 4.769 -0.019 RESID 53 (N): H 8.310 8.310 8.585 -0.275 RESID 54 (D): N 119.908 119.908 120.351 -0.443 RESID 54 (D): HA 4.819 4.819 4.744 0.075 RESID 54 (D): H 8.090 8.090 8.453 -0.363 RESID 55 (D): N 121.524 121.524 119.716 1.808 RESID 55 (D): HA 5.023 5.023 4.857 0.166 RESID 55 (D): H 8.520 8.520 8.454 0.066 RESID 56 (R): N 119.970 119.970 120.834 -0.864 RESID 56 (R): HA 5.291 5.291 4.645 0.646 RESID 56 (R): H 8.533 8.533 8.501 0.032 RESID 57 (C): N 119.286 119.286 124.127 -4.841 RESID 57 (C): HA 4.856 4.856 4.300 0.556 RESID 57 (C): H 9.222 9.222 8.895 0.327 RESID 58 (T): N 113.194 113.194 120.044 -6.850 RESID 58 (T): HA 4.442 4.442 4.110 0.332 RESID 58 (T): H 10.048 10.048 8.771 1.277 RESID 59 (G): N 111.765 111.765 110.122 1.643 RESID 59 (G): H 8.458 8.458 7.655 0.803 RESID 60 (Q): N 114.377 114.377 120.445 -6.068 RESID 60 (Q): HA 4.298 4.298 3.941 0.357 RESID 60 (Q): H 7.857 7.857 7.763 0.094 RESID 61 (S): N 110.770 110.770 114.089 -3.319 RESID 61 (S): HA 3.880 3.880 4.321 -0.441 RESID 61 (S): H 6.540 6.540 7.485 -0.945 RESID 62 (A): N 125.565 125.565 124.630 0.935 RESID 62 (A): HA 4.435 4.435 4.568 -0.133 RESID 62 (A): H 8.936 8.936 8.717 0.219 RESID 63 (D): N 117.546 117.546 118.981 -1.435 RESID 63 (D): HA 4.895 4.895 4.725 0.170 RESID 63 (D): H 8.117 8.117 7.889 0.228 RESID 64 (C): N 121.338 121.338 123.082 -1.744 RESID 64 (C): HA 5.441 5.441 4.276 1.165 RESID 64 (C): H 8.868 8.868 8.549 0.319 RESID 65 (P): HA 4.361 4.361 4.441 -0.080 RESID 66 (R): N 119.930 119.930 121.903 -1.973 RESID 66 (R): HA 4.386 4.386 4.531 -0.145 RESID 66 (R): H 8.232 8.232 8.172 0.060 RESID 67 (N): N 124.642 124.642 118.491 6.151 RESID 67 (N): HA 4.784 4.784 4.364 0.420 RESID 67 (N): H 8.887 8.887 8.332 0.555 RESID 68 (P): HA 4.313 4.313 4.316 -0.003 RESID 69 (W): N 118.875 118.875 116.933 1.942 RESID 69 (W): HA 4.554 4.554 4.559 -0.005 RESID 69 (W): H 7.941 7.941 7.399 0.542 RESID 70 (N): N 119.579 119.579 118.314 1.265 RESID 70 (N): HA 4.707 4.707 4.904 -0.197 RESID 70 (N): H 7.866 7.866 7.522 0.344 N HA C CA CB H RESID 3 (E): 3.361 -0.174 ----- ----- ----- 0.556 RESID 4 (C): -0.871 0.143 ----- ----- ----- -0.144 RESID 5 (D): -3.597 0.171 ----- ----- ----- -0.177 RESID 6 (C): -3.837 0.179 ----- ----- ----- -1.039 RESID 7 (S): 2.543 -0.367 ----- ----- ----- 1.111 RESID 8 (S): -1.781 0.467 ----- ----- ----- 0.071 RESID 9 (P): ----- 0.196 ----- ----- ----- ----- RESID 10 (E): -1.115 0.185 ----- ----- ----- -0.213 RESID 11 (N): 0.351 0.007 ----- ----- ----- -0.795 RESID 12 (P): ----- 0.278 ----- ----- ----- ----- RESID 13 (C): 0.665 0.297 ----- ----- ----- 0.956 RESID 14 (C): -5.931 0.188 ----- ----- ----- -0.059 RESID 15 (D): -5.392 0.105 ----- ----- ----- -0.768 RESID 16 (A): 1.583 0.149 ----- ----- ----- 0.231 RESID 17 (A): -4.418 0.259 ----- ----- ----- 0.399 RESID 18 (T): -3.935 -0.008 ----- ----- ----- -0.576 RESID 19 (C): 2.636 0.488 ----- ----- ----- 0.771 RESID 20 (K): 0.830 0.266 ----- ----- ----- 0.533 RESID 21 (L): -0.886 -0.298 ----- ----- ----- 0.552 RESID 22 (R): -3.444 0.094 ----- ----- ----- 0.319 RESID 23 (P): ----- -0.164 ----- ----- ----- ----- RESID 24 (G): 7.694 ----- ----- ----- ----- 0.479 RESID 25 (A): 1.168 0.355 ----- ----- ----- 0.443 RESID 26 (Q): -4.923 -0.022 ----- ----- ----- 0.541 RESID 27 (C): 0.934 -0.082 ----- ----- ----- 0.570 RESID 28 (G): -5.161 ----- ----- ----- ----- 0.387 RESID 29 (E): -1.133 0.244 ----- ----- ----- 0.232 RESID 30 (G): 1.200 ----- ----- ----- ----- 0.245 RESID 31 (L): 2.798 -0.289 ----- ----- ----- 0.763 RESID 32 (C): -3.746 0.611 ----- ----- ----- 0.165 RESID 33 (C): -0.557 0.204 ----- ----- ----- -0.679 RESID 34 (E): -0.398 0.108 ----- ----- ----- 0.894 RESID 35 (Q): 0.470 0.040 ----- ----- ----- 0.284 RESID 36 (C): -7.334 0.576 ----- ----- ----- -0.010 RESID 37 (K): 3.004 0.323 ----- ----- ----- 0.689 RESID 38 (F): -1.122 0.516 ----- ----- ----- -0.304 RESID 39 (S): -0.317 -0.070 ----- ----- ----- 0.529 RESID 40 (R): 1.739 -0.402 ----- ----- ----- 0.033 RESID 41 (A): 0.694 -0.592 ----- ----- ----- 0.079 RESID 42 (G): 2.060 ----- ----- ----- ----- -0.273 RESID 43 (K): 2.263 -0.470 ----- ----- ----- 0.116 RESID 44 (I): -0.168 -0.210 ----- ----- ----- -0.078 RESID 45 (C): 0.554 0.428 ----- ----- ----- 0.809 RESID 46 (R): 3.939 -0.132 ----- ----- ----- -0.081 RESID 47 (I): 5.216 0.168 ----- ----- ----- -0.000 RESID 48 (A): 2.344 -0.504 ----- ----- ----- 1.126 RESID 49 (R): -1.934 -0.191 ----- ----- ----- -0.831 RESID 50 (G): -3.905 ----- ----- ----- ----- -1.111 RESID 51 (D): 2.635 -0.013 ----- ----- ----- 1.784 RESID 52 (W): -1.279 -0.396 ----- ----- ----- 0.754 RESID 53 (N): -3.161 -0.019 ----- ----- ----- -0.275 RESID 54 (D): -0.443 0.075 ----- ----- ----- -0.363 RESID 55 (D): 1.808 0.166 ----- ----- ----- 0.066 RESID 56 (R): -0.864 0.646 ----- ----- ----- 0.032 RESID 57 (C): -4.841 0.556 ----- ----- ----- 0.327 RESID 58 (T): -6.850 0.332 ----- ----- ----- 1.277 RESID 59 (G): 1.643 ----- ----- ----- ----- 0.803 RESID 60 (Q): -6.068 0.357 ----- ----- ----- 0.094 RESID 61 (S): -3.319 -0.441 ----- ----- ----- -0.945 RESID 62 (A): 0.935 -0.133 ----- ----- ----- 0.219 RESID 63 (D): -1.435 0.170 ----- ----- ----- 0.228 RESID 64 (C): -1.744 1.165 ----- ----- ----- 0.319 RESID 65 (P): ----- -0.080 ----- ----- ----- ----- RESID 66 (R): -1.973 -0.145 ----- ----- ----- 0.060 RESID 67 (N): 6.151 0.420 ----- ----- ----- 0.555 RESID 68 (P): ----- -0.003 ----- ----- ----- ----- RESID 69 (W): 1.942 -0.005 ----- ----- ----- 0.542 RESID 70 (N): 1.265 -0.197 ----- ----- ----- 0.344 DATA CS_STAT_INFO N RMS: 3.221 ppm Count: 64 Average Difference: 0.577 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 74 Average Difference: -0.142 +/- 0.373 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: 0.599 ppm Count: 64 Average Difference: -0.193 +/- 0.572 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.468 -1.317 RESID 2 (K): H 8.253 8.253 8.720 -0.467 RESID 3 (E): N 121.214 121.214 117.775 3.439 RESID 3 (E): HA 4.322 4.322 4.483 -0.161 RESID 3 (E): H 8.581 8.581 8.429 0.152 RESID 4 (C): N 119.597 119.597 119.698 -0.101 RESID 4 (C): HA 4.975 4.975 4.655 0.320 RESID 4 (C): H 8.028 8.028 7.784 0.244 RESID 5 (D): N 119.597 119.597 126.041 -6.444 RESID 5 (D): HA 4.817 4.817 4.994 -0.177 RESID 5 (D): H 8.690 8.690 9.103 -0.413 RESID 6 (C): N 112.573 112.573 112.147 0.426 RESID 6 (C): HA 4.931 4.931 4.923 0.008 RESID 6 (C): H 6.888 6.888 7.385 -0.497 RESID 7 (S): N 119.349 119.349 114.742 4.607 RESID 7 (S): HA 4.226 4.226 4.603 -0.377 RESID 7 (S): H 9.584 9.584 8.459 1.125 RESID 8 (S): N 115.557 115.557 117.776 -2.219 RESID 8 (S): HA 5.137 5.137 4.845 0.292 RESID 8 (S): H 7.776 7.776 7.709 0.067 RESID 9 (P): HA 4.559 4.559 4.498 0.061 RESID 10 (E): N 116.738 116.738 118.441 -1.703 RESID 10 (E): HA 4.294 4.294 4.404 -0.110 RESID 10 (E): H 8.165 8.165 8.001 0.164 RESID 11 (N): N 120.592 120.592 119.715 0.877 RESID 11 (N): HA 4.794 4.794 5.019 -0.225 RESID 11 (N): H 7.175 7.175 7.635 -0.460 RESID 12 (P): HA 4.704 4.704 4.442 0.262 RESID 13 (C): N 117.795 117.795 116.372 1.423 RESID 13 (C): HA 4.648 4.648 4.535 0.113 RESID 13 (C): H 8.847 8.847 8.210 0.637 RESID 14 (C): N 112.262 112.262 120.328 -8.066 RESID 14 (C): HA 5.056 5.056 4.848 0.208 RESID 14 (C): H 7.448 7.448 7.304 0.144 RESID 15 (D): N 121.027 121.027 127.423 -6.396 RESID 15 (D): HA 4.570 4.570 4.460 0.110 RESID 15 (D): H 8.130 8.130 8.527 -0.397 RESID 16 (A): N 130.920 130.920 129.742 1.178 RESID 16 (A): HA 4.148 4.148 4.063 0.085 RESID 16 (A): H 8.915 8.915 8.742 0.173 RESID 17 (A): N 117.732 117.732 120.199 -2.467 RESID 17 (A): HA 4.361 4.361 4.115 0.246 RESID 17 (A): H 8.588 8.588 8.122 0.466 RESID 18 (T): N 105.299 105.299 107.700 -2.401 RESID 18 (T): HA 4.445 4.445 4.339 0.106 RESID 18 (T): H 7.660 7.660 7.562 0.098 RESID 19 (C): N 119.038 119.038 119.501 -0.463 RESID 19 (C): HA 4.642 4.642 4.094 0.548 RESID 19 (C): H 8.520 8.520 8.616 -0.096 RESID 20 (K): N 118.354 118.354 118.534 -0.180 RESID 20 (K): HA 4.945 4.945 4.676 0.269 RESID 20 (K): H 7.878 7.878 7.777 0.101 RESID 21 (L): N 120.405 120.405 119.505 0.900 RESID 21 (L): HA 4.285 4.285 4.412 -0.127 RESID 21 (L): H 9.127 9.127 8.327 0.800 RESID 22 (R): N 122.457 122.457 126.295 -3.838 RESID 22 (R): HA 4.448 4.448 4.358 0.090 RESID 22 (R): H 8.403 8.403 8.035 0.368 RESID 23 (P): HA 4.389 4.389 4.501 -0.112 RESID 24 (G): N 113.629 113.629 106.114 7.515 RESID 24 (G): H 8.752 8.752 8.213 0.539 RESID 25 (A): N 123.389 123.389 121.357 2.032 RESID 25 (A): HA 4.540 4.540 4.091 0.449 RESID 25 (A): H 7.857 7.857 7.300 0.557 RESID 26 (Q): N 117.396 117.396 119.129 -1.733 RESID 26 (Q): HA 4.113 4.113 4.078 0.035 RESID 26 (Q): H 8.745 8.745 8.464 0.281 RESID 27 (C): N 113.256 113.256 111.860 1.396 RESID 27 (C): HA 4.555 4.555 4.742 -0.187 RESID 27 (C): H 7.721 7.721 7.254 0.467 RESID 28 (G): N 104.864 104.864 109.589 -4.725 RESID 28 (G): H 9.086 9.086 8.935 0.151 RESID 29 (E): N 118.034 118.034 119.861 -1.827 RESID 29 (E): HA 4.782 4.782 4.571 0.211 RESID 29 (E): H 7.762 7.762 7.813 -0.051 RESID 30 (G): N 108.470 108.470 110.296 -1.826 RESID 30 (G): H 8.315 8.315 8.298 0.017 RESID 31 (L): N 120.903 120.903 120.901 0.002 RESID 31 (L): HA 4.354 4.354 4.281 0.073 RESID 31 (L): H 8.895 8.895 8.525 0.370 RESID 32 (C): N 114.873 114.873 117.787 -2.914 RESID 32 (C): HA 5.108 5.108 4.566 0.542 RESID 32 (C): H 8.376 8.376 8.650 -0.274 RESID 33 (C): N 121.151 121.151 121.752 -0.601 RESID 33 (C): HA 5.291 5.291 5.465 -0.174 RESID 33 (C): H 7.291 7.291 7.798 -0.507 RESID 34 (E): N 128.487 128.487 128.382 0.105 RESID 34 (E): HA 4.682 4.682 4.597 0.085 RESID 34 (E): H 9.652 9.652 8.422 1.230 RESID 35 (Q): N 125.441 125.441 123.726 1.715 RESID 35 (Q): HA 3.999 3.999 3.969 0.030 RESID 35 (Q): H 9.373 9.373 9.154 0.219 RESID 36 (C): N 105.424 105.424 113.959 -8.535 RESID 36 (C): HA 4.801 4.801 4.176 0.625 RESID 36 (C): H 8.410 8.410 8.539 -0.129 RESID 37 (K): N 120.965 120.965 118.287 2.678 RESID 37 (K): HA 4.703 4.703 4.387 0.316 RESID 37 (K): H 7.939 7.939 7.454 0.485 RESID 38 (F): N 119.722 119.722 120.018 -0.296 RESID 38 (F): HA 5.141 5.141 4.953 0.188 RESID 38 (F): H 8.192 8.192 8.416 -0.224 RESID 39 (S): N 121.524 121.524 120.320 1.204 RESID 39 (S): HA 4.274 4.274 4.349 -0.075 RESID 39 (S): H 8.963 8.963 8.606 0.357 RESID 40 (R): N 121.711 121.711 119.935 1.776 RESID 40 (R): HA 4.101 4.101 4.314 -0.213 RESID 40 (R): H 8.485 8.485 8.588 -0.103 RESID 41 (A): N 123.576 123.576 121.420 2.156 RESID 41 (A): HA 3.724 3.724 4.702 -0.978 RESID 41 (A): H 8.417 8.417 8.041 0.376 RESID 42 (G): N 110.397 110.397 108.840 1.557 RESID 42 (G): H 8.520 8.520 8.966 -0.446 RESID 43 (K): N 122.643 122.643 120.095 2.548 RESID 43 (K): HA 4.149 4.149 4.464 -0.315 RESID 43 (K): H 7.441 7.441 7.349 0.092 RESID 44 (I): N 128.798 128.798 128.471 0.327 RESID 44 (I): HA 4.122 4.122 4.313 -0.191 RESID 44 (I): H 8.793 8.793 8.656 0.137 RESID 45 (C): N 123.700 123.700 126.028 -2.328 RESID 45 (C): HA 5.172 5.172 4.600 0.572 RESID 45 (C): H 9.325 9.325 9.255 0.070 RESID 46 (R): N 123.265 123.265 117.904 5.361 RESID 46 (R): HA 4.442 4.442 4.627 -0.185 RESID 46 (R): H 7.475 7.475 7.382 0.093 RESID 47 (I): N 127.244 127.244 120.666 6.578 RESID 47 (I): HA 4.254 4.254 4.154 0.100 RESID 47 (I): H 8.417 8.417 8.179 0.238 RESID 48 (A): N 130.660 130.660 123.264 7.396 RESID 48 (A): HA 4.245 4.245 4.862 -0.618 RESID 48 (A): H 9.322 9.322 8.260 1.062 RESID 49 (R): N 120.352 120.352 125.649 -5.297 RESID 49 (R): HA 4.407 4.407 4.490 -0.083 RESID 49 (R): H 8.150 8.150 9.185 -1.035 RESID 50 (G): N 108.819 108.819 114.163 -5.344 RESID 50 (G): H 7.329 7.329 7.969 -0.640 RESID 51 (D): N 121.337 121.337 118.896 2.441 RESID 51 (D): HA 4.561 4.561 4.617 -0.056 RESID 51 (D): H 8.090 8.090 6.811 1.279 RESID 52 (W): N 119.227 119.227 120.949 -1.722 RESID 52 (W): HA 4.640 4.640 4.848 -0.208 RESID 52 (W): H 7.812 7.812 7.202 0.610 RESID 53 (N): N 116.695 116.695 120.182 -3.487 RESID 53 (N): HA 4.750 4.750 5.095 -0.345 RESID 53 (N): H 8.310 8.310 8.704 -0.394 RESID 54 (D): N 119.908 119.908 120.385 -0.477 RESID 54 (D): HA 4.819 4.819 4.609 0.210 RESID 54 (D): H 8.090 8.090 8.636 -0.546 RESID 55 (D): N 121.524 121.524 119.742 1.782 RESID 55 (D): HA 5.023 5.023 4.846 0.177 RESID 55 (D): H 8.520 8.520 8.269 0.251 RESID 56 (R): N 119.970 119.970 124.020 -4.050 RESID 56 (R): HA 5.291 5.291 4.468 0.823 RESID 56 (R): H 8.533 8.533 8.535 -0.002 RESID 57 (C): N 119.286 119.286 124.397 -5.111 RESID 57 (C): HA 4.856 4.856 4.445 0.411 RESID 57 (C): H 9.222 9.222 8.734 0.488 RESID 58 (T): N 113.194 113.194 118.629 -5.435 RESID 58 (T): HA 4.442 4.442 4.128 0.314 RESID 58 (T): H 10.048 10.048 9.055 0.993 RESID 59 (G): N 111.765 111.765 108.383 3.382 RESID 59 (G): H 8.458 8.458 8.220 0.238 RESID 60 (Q): N 114.377 114.377 118.709 -4.332 RESID 60 (Q): HA 4.298 4.298 3.993 0.305 RESID 60 (Q): H 7.857 7.857 7.986 -0.129 RESID 61 (S): N 110.770 110.770 113.392 -2.622 RESID 61 (S): HA 3.880 3.880 4.283 -0.403 RESID 61 (S): H 6.540 6.540 7.339 -0.799 RESID 62 (A): N 125.565 125.565 129.867 -4.302 RESID 62 (A): HA 4.435 4.435 4.552 -0.117 RESID 62 (A): H 8.936 8.936 8.997 -0.061 RESID 63 (D): N 117.546 117.546 115.476 2.070 RESID 63 (D): HA 4.895 4.895 4.797 0.098 RESID 63 (D): H 8.117 8.117 8.024 0.093 RESID 64 (C): N 121.338 121.338 119.140 2.198 RESID 64 (C): HA 5.441 5.441 4.969 0.472 RESID 64 (C): H 8.868 8.868 8.411 0.457 RESID 65 (P): HA 4.361 4.361 4.632 -0.271 RESID 66 (R): N 119.930 119.930 118.337 1.593 RESID 66 (R): HA 4.386 4.386 4.612 -0.226 RESID 66 (R): H 8.232 8.232 8.295 -0.063 RESID 67 (N): N 124.642 124.642 117.403 7.239 RESID 67 (N): HA 4.784 4.784 4.687 0.097 RESID 67 (N): H 8.887 8.887 8.252 0.635 RESID 68 (P): HA 4.313 4.313 4.422 -0.109 RESID 69 (W): N 118.875 118.875 116.069 2.806 RESID 69 (W): HA 4.554 4.554 4.706 -0.152 RESID 69 (W): H 7.941 7.941 7.403 0.538 RESID 70 (N): N 119.579 119.579 120.373 -0.794 RESID 70 (N): HA 4.707 4.707 4.243 0.464 RESID 70 (N): H 7.866 7.866 7.384 0.482 N HA C CA CB H RESID 3 (E): 3.439 -0.161 ----- ----- ----- 0.152 RESID 4 (C): -0.101 0.320 ----- ----- ----- 0.244 RESID 5 (D): -6.444 -0.177 ----- ----- ----- -0.413 RESID 6 (C): 0.426 0.008 ----- ----- ----- -0.497 RESID 7 (S): 4.607 -0.377 ----- ----- ----- 1.125 RESID 8 (S): -2.219 0.292 ----- ----- ----- 0.067 RESID 9 (P): ----- 0.061 ----- ----- ----- ----- RESID 10 (E): -1.703 -0.110 ----- ----- ----- 0.164 RESID 11 (N): 0.877 -0.225 ----- ----- ----- -0.460 RESID 12 (P): ----- 0.262 ----- ----- ----- ----- RESID 13 (C): 1.423 0.113 ----- ----- ----- 0.637 RESID 14 (C): -8.066 0.208 ----- ----- ----- 0.144 RESID 15 (D): -6.396 0.110 ----- ----- ----- -0.397 RESID 16 (A): 1.178 0.085 ----- ----- ----- 0.173 RESID 17 (A): -2.467 0.246 ----- ----- ----- 0.466 RESID 18 (T): -2.401 0.106 ----- ----- ----- 0.098 RESID 19 (C): -0.463 0.548 ----- ----- ----- -0.096 RESID 20 (K): -0.180 0.269 ----- ----- ----- 0.101 RESID 21 (L): 0.900 -0.127 ----- ----- ----- 0.800 RESID 22 (R): -3.838 0.090 ----- ----- ----- 0.368 RESID 23 (P): ----- -0.112 ----- ----- ----- ----- RESID 24 (G): 7.515 ----- ----- ----- ----- 0.539 RESID 25 (A): 2.032 0.449 ----- ----- ----- 0.557 RESID 26 (Q): -1.733 0.035 ----- ----- ----- 0.281 RESID 27 (C): 1.396 -0.187 ----- ----- ----- 0.467 RESID 28 (G): -4.725 ----- ----- ----- ----- 0.151 RESID 29 (E): -1.827 0.211 ----- ----- ----- -0.051 RESID 30 (G): -1.826 ----- ----- ----- ----- 0.017 RESID 31 (L): 0.002 0.073 ----- ----- ----- 0.370 RESID 32 (C): -2.914 0.542 ----- ----- ----- -0.274 RESID 33 (C): -0.601 -0.174 ----- ----- ----- -0.507 RESID 34 (E): 0.105 0.085 ----- ----- ----- 1.230 RESID 35 (Q): 1.715 0.030 ----- ----- ----- 0.219 RESID 36 (C): -8.535 0.625 ----- ----- ----- -0.129 RESID 37 (K): 2.678 0.316 ----- ----- ----- 0.485 RESID 38 (F): -0.296 0.188 ----- ----- ----- -0.224 RESID 39 (S): 1.204 -0.075 ----- ----- ----- 0.357 RESID 40 (R): 1.776 -0.213 ----- ----- ----- -0.103 RESID 41 (A): 2.156 -0.978 ----- ----- ----- 0.376 RESID 42 (G): 1.557 ----- ----- ----- ----- -0.446 RESID 43 (K): 2.548 -0.315 ----- ----- ----- 0.092 RESID 44 (I): 0.327 -0.191 ----- ----- ----- 0.137 RESID 45 (C): -2.328 0.572 ----- ----- ----- 0.070 RESID 46 (R): 5.361 -0.185 ----- ----- ----- 0.093 RESID 47 (I): 6.578 0.100 ----- ----- ----- 0.238 RESID 48 (A): 7.396 -0.618 ----- ----- ----- 1.062 RESID 49 (R): -5.297 -0.083 ----- ----- ----- -1.035 RESID 50 (G): -5.344 ----- ----- ----- ----- -0.640 RESID 51 (D): 2.441 -0.056 ----- ----- ----- 1.279 RESID 52 (W): -1.722 -0.208 ----- ----- ----- 0.610 RESID 53 (N): -3.487 -0.345 ----- ----- ----- -0.394 RESID 54 (D): -0.477 0.210 ----- ----- ----- -0.546 RESID 55 (D): 1.782 0.177 ----- ----- ----- 0.251 RESID 56 (R): -4.050 0.823 ----- ----- ----- -0.002 RESID 57 (C): -5.111 0.411 ----- ----- ----- 0.488 RESID 58 (T): -5.435 0.314 ----- ----- ----- 0.993 RESID 59 (G): 3.382 ----- ----- ----- ----- 0.238 RESID 60 (Q): -4.332 0.305 ----- ----- ----- -0.129 RESID 61 (S): -2.622 -0.403 ----- ----- ----- -0.799 RESID 62 (A): -4.302 -0.117 ----- ----- ----- -0.061 RESID 63 (D): 2.070 0.098 ----- ----- ----- 0.093 RESID 64 (C): 2.198 0.472 ----- ----- ----- 0.457 RESID 65 (P): ----- -0.271 ----- ----- ----- ----- RESID 66 (R): 1.593 -0.226 ----- ----- ----- -0.063 RESID 67 (N): 7.239 0.097 ----- ----- ----- 0.635 RESID 68 (P): ----- -0.109 ----- ----- ----- ----- RESID 69 (W): 2.806 -0.152 ----- ----- ----- 0.538 RESID 70 (N): -0.794 0.464 ----- ----- ----- 0.482 DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 64 Average Difference: 0.354 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 74 Average Difference: -0.093 +/- 0.346 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: 0.499 ppm Count: 64 Average Difference: -0.150 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.021 -0.870 RESID 2 (K): H 8.253 8.253 8.392 -0.139 RESID 3 (E): N 121.214 121.214 119.385 1.829 RESID 3 (E): HA 4.322 4.322 4.509 -0.187 RESID 3 (E): H 8.581 8.581 8.240 0.341 RESID 4 (C): N 119.597 119.597 118.358 1.239 RESID 4 (C): HA 4.975 4.975 4.975 -0.000 RESID 4 (C): H 8.028 8.028 7.990 0.038 RESID 5 (D): N 119.597 119.597 125.756 -6.159 RESID 5 (D): HA 4.817 4.817 4.619 0.198 RESID 5 (D): H 8.690 8.690 9.206 -0.516 RESID 6 (C): N 112.573 112.573 113.551 -0.978 RESID 6 (C): HA 4.931 4.931 4.857 0.074 RESID 6 (C): H 6.888 6.888 7.419 -0.531 RESID 7 (S): N 119.349 119.349 114.522 4.827 RESID 7 (S): HA 4.226 4.226 4.485 -0.259 RESID 7 (S): H 9.584 9.584 8.468 1.116 RESID 8 (S): N 115.557 115.557 119.284 -3.727 RESID 8 (S): HA 5.137 5.137 4.925 0.212 RESID 8 (S): H 7.776 7.776 7.776 0.000 RESID 9 (P): HA 4.559 4.559 4.485 0.074 RESID 10 (E): N 116.738 116.738 117.202 -0.464 RESID 10 (E): HA 4.294 4.294 4.331 -0.037 RESID 10 (E): H 8.165 8.165 8.137 0.028 RESID 11 (N): N 120.592 120.592 120.316 0.276 RESID 11 (N): HA 4.794 4.794 4.859 -0.065 RESID 11 (N): H 7.175 7.175 7.463 -0.288 RESID 12 (P): HA 4.704 4.704 4.532 0.172 RESID 13 (C): N 117.795 117.795 114.697 3.098 RESID 13 (C): HA 4.648 4.648 4.738 -0.090 RESID 13 (C): H 8.847 8.847 8.631 0.216 RESID 14 (C): N 112.262 112.262 117.473 -5.211 RESID 14 (C): HA 5.056 5.056 5.154 -0.098 RESID 14 (C): H 7.448 7.448 7.544 -0.096 RESID 15 (D): N 121.027 121.027 122.245 -1.218 RESID 15 (D): HA 4.570 4.570 4.637 -0.067 RESID 15 (D): H 8.130 8.130 8.769 -0.639 RESID 16 (A): N 130.920 130.920 129.956 0.964 RESID 16 (A): HA 4.148 4.148 4.095 0.053 RESID 16 (A): H 8.915 8.915 8.649 0.266 RESID 17 (A): N 117.732 117.732 121.748 -4.016 RESID 17 (A): HA 4.361 4.361 4.053 0.308 RESID 17 (A): H 8.588 8.588 8.183 0.405 RESID 18 (T): N 105.299 105.299 106.761 -1.462 RESID 18 (T): HA 4.445 4.445 4.320 0.125 RESID 18 (T): H 7.660 7.660 7.566 0.094 RESID 19 (C): N 119.038 119.038 121.670 -2.632 RESID 19 (C): HA 4.642 4.642 4.125 0.517 RESID 19 (C): H 8.520 8.520 8.425 0.095 RESID 20 (K): N 118.354 118.354 116.885 1.469 RESID 20 (K): HA 4.945 4.945 4.716 0.229 RESID 20 (K): H 7.878 7.878 7.532 0.346 RESID 21 (L): N 120.405 120.405 120.347 0.058 RESID 21 (L): HA 4.285 4.285 4.485 -0.200 RESID 21 (L): H 9.127 9.127 8.573 0.554 RESID 22 (R): N 122.457 122.457 126.575 -4.118 RESID 22 (R): HA 4.448 4.448 4.426 0.022 RESID 22 (R): H 8.403 8.403 8.039 0.364 RESID 23 (P): HA 4.389 4.389 4.491 -0.102 RESID 24 (G): N 113.629 113.629 107.231 6.398 RESID 24 (G): H 8.752 8.752 8.560 0.192 RESID 25 (A): N 123.389 123.389 124.041 -0.652 RESID 25 (A): HA 4.540 4.540 4.585 -0.045 RESID 25 (A): H 7.857 7.857 7.941 -0.084 RESID 26 (Q): N 117.396 117.396 117.258 0.138 RESID 26 (Q): HA 4.113 4.113 4.108 0.005 RESID 26 (Q): H 8.745 8.745 8.254 0.491 RESID 27 (C): N 113.256 113.256 115.776 -2.520 RESID 27 (C): HA 4.555 4.555 4.660 -0.105 RESID 27 (C): H 7.721 7.721 7.183 0.538 RESID 28 (G): N 104.864 104.864 108.236 -3.372 RESID 28 (G): H 9.086 9.086 8.972 0.114 RESID 29 (E): N 118.034 118.034 117.597 0.437 RESID 29 (E): HA 4.782 4.782 4.519 0.263 RESID 29 (E): H 7.762 7.762 7.584 0.178 RESID 30 (G): N 108.470 108.470 108.977 -0.507 RESID 30 (G): H 8.315 8.315 8.157 0.158 RESID 31 (L): N 120.903 120.903 121.684 -0.781 RESID 31 (L): HA 4.354 4.354 4.193 0.161 RESID 31 (L): H 8.895 8.895 8.741 0.154 RESID 32 (C): N 114.873 114.873 116.478 -1.605 RESID 32 (C): HA 5.108 5.108 4.789 0.319 RESID 32 (C): H 8.376 8.376 8.926 -0.550 RESID 33 (C): N 121.151 121.151 122.228 -1.077 RESID 33 (C): HA 5.291 5.291 5.102 0.189 RESID 33 (C): H 7.291 7.291 7.690 -0.399 RESID 34 (E): N 128.487 128.487 125.217 3.270 RESID 34 (E): HA 4.682 4.682 4.376 0.306 RESID 34 (E): H 9.652 9.652 8.382 1.270 RESID 35 (Q): N 125.441 125.441 123.104 2.337 RESID 35 (Q): HA 3.999 3.999 4.026 -0.027 RESID 35 (Q): H 9.373 9.373 8.678 0.695 RESID 36 (C): N 105.424 105.424 113.026 -7.602 RESID 36 (C): HA 4.801 4.801 4.240 0.561 RESID 36 (C): H 8.410 8.410 8.383 0.027 RESID 37 (K): N 120.965 120.965 116.778 4.187 RESID 37 (K): HA 4.703 4.703 4.364 0.339 RESID 37 (K): H 7.939 7.939 7.424 0.515 RESID 38 (F): N 119.722 119.722 120.118 -0.396 RESID 38 (F): HA 5.141 5.141 4.997 0.144 RESID 38 (F): H 8.192 8.192 8.418 -0.226 RESID 39 (S): N 121.524 121.524 119.435 2.089 RESID 39 (S): HA 4.274 4.274 4.389 -0.115 RESID 39 (S): H 8.963 8.963 9.148 -0.185 RESID 40 (R): N 121.711 121.711 121.584 0.127 RESID 40 (R): HA 4.101 4.101 4.229 -0.128 RESID 40 (R): H 8.485 8.485 8.558 -0.073 RESID 41 (A): N 123.576 123.576 122.245 1.331 RESID 41 (A): HA 3.724 3.724 4.408 -0.684 RESID 41 (A): H 8.417 8.417 7.954 0.463 RESID 42 (G): N 110.397 110.397 107.799 2.598 RESID 42 (G): H 8.520 8.520 8.746 -0.226 RESID 43 (K): N 122.643 122.643 120.232 2.411 RESID 43 (K): HA 4.149 4.149 4.525 -0.376 RESID 43 (K): H 7.441 7.441 7.309 0.132 RESID 44 (I): N 128.798 128.798 128.061 0.737 RESID 44 (I): HA 4.122 4.122 4.286 -0.164 RESID 44 (I): H 8.793 8.793 8.798 -0.005 RESID 45 (C): N 123.700 123.700 121.976 1.724 RESID 45 (C): HA 5.172 5.172 4.364 0.808 RESID 45 (C): H 9.325 9.325 8.233 1.092 RESID 46 (R): N 123.265 123.265 118.359 4.906 RESID 46 (R): HA 4.442 4.442 4.590 -0.148 RESID 46 (R): H 7.475 7.475 7.396 0.079 RESID 47 (I): N 127.244 127.244 123.895 3.349 RESID 47 (I): HA 4.254 4.254 4.012 0.242 RESID 47 (I): H 8.417 8.417 8.469 -0.052 RESID 48 (A): N 130.660 130.660 129.383 1.277 RESID 48 (A): HA 4.245 4.245 4.352 -0.107 RESID 48 (A): H 9.322 9.322 8.465 0.857 RESID 49 (R): N 120.352 120.352 124.249 -3.897 RESID 49 (R): HA 4.407 4.407 4.478 -0.071 RESID 49 (R): H 8.150 8.150 8.602 -0.452 RESID 50 (G): N 108.819 108.819 114.131 -5.312 RESID 50 (G): H 7.329 7.329 7.918 -0.589 RESID 51 (D): N 121.337 121.337 118.686 2.651 RESID 51 (D): HA 4.561 4.561 4.633 -0.072 RESID 51 (D): H 8.090 8.090 6.535 1.555 RESID 52 (W): N 119.227 119.227 119.614 -0.387 RESID 52 (W): HA 4.640 4.640 5.048 -0.408 RESID 52 (W): H 7.812 7.812 6.804 1.008 RESID 53 (N): N 116.695 116.695 120.069 -3.374 RESID 53 (N): HA 4.750 4.750 4.683 0.067 RESID 53 (N): H 8.310 8.310 8.524 -0.214 RESID 54 (D): N 119.908 119.908 121.049 -1.141 RESID 54 (D): HA 4.819 4.819 4.745 0.074 RESID 54 (D): H 8.090 8.090 8.473 -0.383 RESID 55 (D): N 121.524 121.524 119.838 1.686 RESID 55 (D): HA 5.023 5.023 4.750 0.273 RESID 55 (D): H 8.520 8.520 8.521 -0.001 RESID 56 (R): N 119.970 119.970 120.913 -0.943 RESID 56 (R): HA 5.291 5.291 4.884 0.407 RESID 56 (R): H 8.533 8.533 8.525 0.008 RESID 57 (C): N 119.286 119.286 122.270 -2.984 RESID 57 (C): HA 4.856 4.856 4.422 0.434 RESID 57 (C): H 9.222 9.222 8.974 0.248 RESID 58 (T): N 113.194 113.194 119.859 -6.665 RESID 58 (T): HA 4.442 4.442 4.090 0.352 RESID 58 (T): H 10.048 10.048 9.127 0.921 RESID 59 (G): N 111.765 111.765 108.475 3.290 RESID 59 (G): H 8.458 8.458 7.852 0.606 RESID 60 (Q): N 114.377 114.377 116.800 -2.423 RESID 60 (Q): HA 4.298 4.298 4.099 0.199 RESID 60 (Q): H 7.857 7.857 8.316 -0.459 RESID 61 (S): N 110.770 110.770 114.874 -4.104 RESID 61 (S): HA 3.880 3.880 4.242 -0.362 RESID 61 (S): H 6.540 6.540 7.494 -0.954 RESID 62 (A): N 125.565 125.565 130.669 -5.104 RESID 62 (A): HA 4.435 4.435 4.221 0.214 RESID 62 (A): H 8.936 8.936 8.695 0.241 RESID 63 (D): N 117.546 117.546 115.337 2.209 RESID 63 (D): HA 4.895 4.895 4.669 0.226 RESID 63 (D): H 8.117 8.117 7.842 0.275 RESID 64 (C): N 121.338 121.338 118.262 3.076 RESID 64 (C): HA 5.441 5.441 4.984 0.457 RESID 64 (C): H 8.868 8.868 8.383 0.485 RESID 65 (P): HA 4.361 4.361 4.537 -0.176 RESID 66 (R): N 119.930 119.930 120.011 -0.081 RESID 66 (R): HA 4.386 4.386 4.628 -0.242 RESID 66 (R): H 8.232 8.232 8.210 0.022 RESID 67 (N): N 124.642 124.642 119.452 5.190 RESID 67 (N): HA 4.784 4.784 4.913 -0.129 RESID 67 (N): H 8.887 8.887 8.665 0.222 RESID 68 (P): HA 4.313 4.313 4.254 0.059 RESID 69 (W): N 118.875 118.875 121.041 -2.166 RESID 69 (W): HA 4.554 4.554 4.451 0.103 RESID 69 (W): H 7.941 7.941 7.585 0.356 RESID 70 (N): N 119.579 119.579 119.654 -0.075 RESID 70 (N): HA 4.707 4.707 4.831 -0.124 RESID 70 (N): H 7.866 7.866 7.906 -0.040 N HA C CA CB H RESID 3 (E): 1.829 -0.187 ----- ----- ----- 0.341 RESID 4 (C): 1.239 -0.000 ----- ----- ----- 0.038 RESID 5 (D): -6.159 0.198 ----- ----- ----- -0.516 RESID 6 (C): -0.978 0.074 ----- ----- ----- -0.531 RESID 7 (S): 4.827 -0.259 ----- ----- ----- 1.116 RESID 8 (S): -3.727 0.212 ----- ----- ----- 0.000 RESID 9 (P): ----- 0.074 ----- ----- ----- ----- RESID 10 (E): -0.464 -0.037 ----- ----- ----- 0.028 RESID 11 (N): 0.276 -0.065 ----- ----- ----- -0.288 RESID 12 (P): ----- 0.172 ----- ----- ----- ----- RESID 13 (C): 3.098 -0.090 ----- ----- ----- 0.216 RESID 14 (C): -5.211 -0.098 ----- ----- ----- -0.096 RESID 15 (D): -1.218 -0.067 ----- ----- ----- -0.639 RESID 16 (A): 0.964 0.053 ----- ----- ----- 0.266 RESID 17 (A): -4.016 0.308 ----- ----- ----- 0.405 RESID 18 (T): -1.462 0.125 ----- ----- ----- 0.094 RESID 19 (C): -2.632 0.517 ----- ----- ----- 0.095 RESID 20 (K): 1.469 0.229 ----- ----- ----- 0.346 RESID 21 (L): 0.058 -0.200 ----- ----- ----- 0.554 RESID 22 (R): -4.118 0.022 ----- ----- ----- 0.364 RESID 23 (P): ----- -0.102 ----- ----- ----- ----- RESID 24 (G): 6.398 ----- ----- ----- ----- 0.192 RESID 25 (A): -0.652 -0.045 ----- ----- ----- -0.084 RESID 26 (Q): 0.138 0.005 ----- ----- ----- 0.491 RESID 27 (C): -2.520 -0.105 ----- ----- ----- 0.538 RESID 28 (G): -3.372 ----- ----- ----- ----- 0.114 RESID 29 (E): 0.437 0.263 ----- ----- ----- 0.178 RESID 30 (G): -0.507 ----- ----- ----- ----- 0.158 RESID 31 (L): -0.781 0.161 ----- ----- ----- 0.154 RESID 32 (C): -1.605 0.319 ----- ----- ----- -0.550 RESID 33 (C): -1.077 0.189 ----- ----- ----- -0.399 RESID 34 (E): 3.270 0.306 ----- ----- ----- 1.270 RESID 35 (Q): 2.337 -0.027 ----- ----- ----- 0.695 RESID 36 (C): -7.602 0.561 ----- ----- ----- 0.027 RESID 37 (K): 4.187 0.339 ----- ----- ----- 0.515 RESID 38 (F): -0.396 0.144 ----- ----- ----- -0.226 RESID 39 (S): 2.089 -0.115 ----- ----- ----- -0.185 RESID 40 (R): 0.127 -0.128 ----- ----- ----- -0.073 RESID 41 (A): 1.331 -0.684 ----- ----- ----- 0.463 RESID 42 (G): 2.598 ----- ----- ----- ----- -0.226 RESID 43 (K): 2.411 -0.376 ----- ----- ----- 0.132 RESID 44 (I): 0.737 -0.164 ----- ----- ----- -0.005 RESID 45 (C): 1.724 0.808 ----- ----- ----- 1.092 RESID 46 (R): 4.906 -0.148 ----- ----- ----- 0.079 RESID 47 (I): 3.349 0.242 ----- ----- ----- -0.052 RESID 48 (A): 1.277 -0.107 ----- ----- ----- 0.857 RESID 49 (R): -3.897 -0.071 ----- ----- ----- -0.452 RESID 50 (G): -5.312 ----- ----- ----- ----- -0.589 RESID 51 (D): 2.651 -0.072 ----- ----- ----- 1.555 RESID 52 (W): -0.387 -0.408 ----- ----- ----- 1.008 RESID 53 (N): -3.374 0.067 ----- ----- ----- -0.214 RESID 54 (D): -1.141 0.074 ----- ----- ----- -0.383 RESID 55 (D): 1.686 0.273 ----- ----- ----- -0.001 RESID 56 (R): -0.943 0.407 ----- ----- ----- 0.008 RESID 57 (C): -2.984 0.434 ----- ----- ----- 0.248 RESID 58 (T): -6.665 0.352 ----- ----- ----- 0.921 RESID 59 (G): 3.290 ----- ----- ----- ----- 0.606 RESID 60 (Q): -2.423 0.199 ----- ----- ----- -0.459 RESID 61 (S): -4.104 -0.362 ----- ----- ----- -0.954 RESID 62 (A): -5.104 0.214 ----- ----- ----- 0.241 RESID 63 (D): 2.209 0.226 ----- ----- ----- 0.275 RESID 64 (C): 3.076 0.457 ----- ----- ----- 0.485 RESID 65 (P): ----- -0.176 ----- ----- ----- ----- RESID 66 (R): -0.081 -0.242 ----- ----- ----- 0.022 RESID 67 (N): 5.190 -0.129 ----- ----- ----- 0.222 RESID 68 (P): ----- 0.059 ----- ----- ----- ----- RESID 69 (W): -2.166 0.103 ----- ----- ----- 0.356 RESID 70 (N): -0.075 -0.124 ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 64 Average Difference: 0.294 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 74 Average Difference: -0.106 +/- 0.320 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: 0.503 ppm Count: 64 Average Difference: -0.151 +/- 0.484 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 123.685 -2.534 RESID 2 (K): H 8.253 8.253 8.234 0.019 RESID 3 (E): N 121.214 121.214 121.158 0.056 RESID 3 (E): HA 4.322 4.322 4.476 -0.154 RESID 3 (E): H 8.581 8.581 8.705 -0.124 RESID 4 (C): N 119.597 119.597 117.564 2.033 RESID 4 (C): HA 4.975 4.975 4.989 -0.014 RESID 4 (C): H 8.028 8.028 7.696 0.332 RESID 5 (D): N 119.597 119.597 124.394 -4.797 RESID 5 (D): HA 4.817 4.817 4.904 -0.087 RESID 5 (D): H 8.690 8.690 9.141 -0.451 RESID 6 (C): N 112.573 112.573 113.679 -1.106 RESID 6 (C): HA 4.931 4.931 4.951 -0.020 RESID 6 (C): H 6.888 6.888 7.467 -0.579 RESID 7 (S): N 119.349 119.349 115.680 3.669 RESID 7 (S): HA 4.226 4.226 4.519 -0.293 RESID 7 (S): H 9.584 9.584 8.559 1.025 RESID 8 (S): N 115.557 115.557 117.484 -1.927 RESID 8 (S): HA 5.137 5.137 4.779 0.358 RESID 8 (S): H 7.776 7.776 7.812 -0.036 RESID 9 (P): HA 4.559 4.559 4.464 0.095 RESID 10 (E): N 116.738 116.738 117.901 -1.163 RESID 10 (E): HA 4.294 4.294 4.150 0.144 RESID 10 (E): H 8.165 8.165 8.334 -0.169 RESID 11 (N): N 120.592 120.592 119.080 1.512 RESID 11 (N): HA 4.794 4.794 4.739 0.055 RESID 11 (N): H 7.175 7.175 7.987 -0.812 RESID 12 (P): HA 4.704 4.704 4.372 0.332 RESID 13 (C): N 117.795 117.795 116.784 1.011 RESID 13 (C): HA 4.648 4.648 4.246 0.402 RESID 13 (C): H 8.847 8.847 8.306 0.541 RESID 14 (C): N 112.262 112.262 116.714 -4.452 RESID 14 (C): HA 5.056 5.056 4.977 0.079 RESID 14 (C): H 7.448 7.448 7.400 0.048 RESID 15 (D): N 121.027 121.027 124.743 -3.716 RESID 15 (D): HA 4.570 4.570 4.569 0.001 RESID 15 (D): H 8.130 8.130 8.718 -0.588 RESID 16 (A): N 130.920 130.920 129.439 1.481 RESID 16 (A): HA 4.148 4.148 4.051 0.097 RESID 16 (A): H 8.915 8.915 8.629 0.286 RESID 17 (A): N 117.732 117.732 122.031 -4.299 RESID 17 (A): HA 4.361 4.361 4.034 0.327 RESID 17 (A): H 8.588 8.588 8.385 0.203 RESID 18 (T): N 105.299 105.299 110.198 -4.899 RESID 18 (T): HA 4.445 4.445 4.316 0.129 RESID 18 (T): H 7.660 7.660 7.916 -0.256 RESID 19 (C): N 119.038 119.038 120.104 -1.066 RESID 19 (C): HA 4.642 4.642 4.141 0.501 RESID 19 (C): H 8.520 8.520 8.150 0.370 RESID 20 (K): N 118.354 118.354 116.312 2.042 RESID 20 (K): HA 4.945 4.945 4.801 0.144 RESID 20 (K): H 7.878 7.878 7.498 0.380 RESID 21 (L): N 120.405 120.405 120.861 -0.456 RESID 21 (L): HA 4.285 4.285 4.453 -0.168 RESID 21 (L): H 9.127 9.127 8.620 0.507 RESID 22 (R): N 122.457 122.457 125.563 -3.106 RESID 22 (R): HA 4.448 4.448 4.368 0.080 RESID 22 (R): H 8.403 8.403 8.207 0.196 RESID 23 (P): HA 4.389 4.389 4.480 -0.091 RESID 24 (G): N 113.629 113.629 105.694 7.935 RESID 24 (G): H 8.752 8.752 8.360 0.392 RESID 25 (A): N 123.389 123.389 121.619 1.770 RESID 25 (A): HA 4.540 4.540 4.141 0.399 RESID 25 (A): H 7.857 7.857 7.252 0.605 RESID 26 (Q): N 117.396 117.396 121.457 -4.061 RESID 26 (Q): HA 4.113 4.113 3.831 0.282 RESID 26 (Q): H 8.745 8.745 8.379 0.366 RESID 27 (C): N 113.256 113.256 114.006 -0.750 RESID 27 (C): HA 4.555 4.555 4.918 -0.363 RESID 27 (C): H 7.721 7.721 7.480 0.241 RESID 28 (G): N 104.864 104.864 107.774 -2.910 RESID 28 (G): H 9.086 9.086 8.885 0.201 RESID 29 (E): N 118.034 118.034 118.357 -0.323 RESID 29 (E): HA 4.782 4.782 4.481 0.301 RESID 29 (E): H 7.762 7.762 7.697 0.065 RESID 30 (G): N 108.470 108.470 109.187 -0.717 RESID 30 (G): H 8.315 8.315 8.022 0.293 RESID 31 (L): N 120.903 120.903 121.264 -0.361 RESID 31 (L): HA 4.354 4.354 4.427 -0.073 RESID 31 (L): H 8.895 8.895 8.439 0.456 RESID 32 (C): N 114.873 114.873 120.115 -5.242 RESID 32 (C): HA 5.108 5.108 4.503 0.605 RESID 32 (C): H 8.376 8.376 8.576 -0.200 RESID 33 (C): N 121.151 121.151 122.353 -1.202 RESID 33 (C): HA 5.291 5.291 5.443 -0.152 RESID 33 (C): H 7.291 7.291 8.017 -0.726 RESID 34 (E): N 128.487 128.487 125.207 3.280 RESID 34 (E): HA 4.682 4.682 4.484 0.198 RESID 34 (E): H 9.652 9.652 8.742 0.910 RESID 35 (Q): N 125.441 125.441 124.428 1.013 RESID 35 (Q): HA 3.999 3.999 3.996 0.003 RESID 35 (Q): H 9.373 9.373 9.197 0.176 RESID 36 (C): N 105.424 105.424 114.186 -8.762 RESID 36 (C): HA 4.801 4.801 4.228 0.573 RESID 36 (C): H 8.410 8.410 8.444 -0.034 RESID 37 (K): N 120.965 120.965 118.451 2.514 RESID 37 (K): HA 4.703 4.703 4.503 0.200 RESID 37 (K): H 7.939 7.939 7.592 0.347 RESID 38 (F): N 119.722 119.722 120.380 -0.658 RESID 38 (F): HA 5.141 5.141 5.050 0.091 RESID 38 (F): H 8.192 8.192 8.452 -0.260 RESID 39 (S): N 121.524 121.524 120.964 0.560 RESID 39 (S): HA 4.274 4.274 4.371 -0.097 RESID 39 (S): H 8.963 8.963 8.773 0.190 RESID 40 (R): N 121.711 121.711 119.439 2.272 RESID 40 (R): HA 4.101 4.101 4.327 -0.226 RESID 40 (R): H 8.485 8.485 8.381 0.104 RESID 41 (A): N 123.576 123.576 121.963 1.613 RESID 41 (A): HA 3.724 3.724 4.277 -0.553 RESID 41 (A): H 8.417 8.417 8.204 0.213 RESID 42 (G): N 110.397 110.397 108.193 2.204 RESID 42 (G): H 8.520 8.520 8.929 -0.409 RESID 43 (K): N 122.643 122.643 120.235 2.408 RESID 43 (K): HA 4.149 4.149 4.514 -0.365 RESID 43 (K): H 7.441 7.441 7.340 0.101 RESID 44 (I): N 128.798 128.798 129.534 -0.736 RESID 44 (I): HA 4.122 4.122 4.136 -0.014 RESID 44 (I): H 8.793 8.793 8.780 0.013 RESID 45 (C): N 123.700 123.700 124.842 -1.142 RESID 45 (C): HA 5.172 5.172 4.730 0.442 RESID 45 (C): H 9.325 9.325 9.066 0.259 RESID 46 (R): N 123.265 123.265 118.359 4.906 RESID 46 (R): HA 4.442 4.442 4.580 -0.138 RESID 46 (R): H 7.475 7.475 7.640 -0.165 RESID 47 (I): N 127.244 127.244 120.848 6.396 RESID 47 (I): HA 4.254 4.254 4.207 0.047 RESID 47 (I): H 8.417 8.417 8.374 0.043 RESID 48 (A): N 130.660 130.660 129.612 1.048 RESID 48 (A): HA 4.245 4.245 4.753 -0.507 RESID 48 (A): H 9.322 9.322 8.345 0.977 RESID 49 (R): N 120.352 120.352 124.486 -4.134 RESID 49 (R): HA 4.407 4.407 4.288 0.119 RESID 49 (R): H 8.150 8.150 8.777 -0.627 RESID 50 (G): N 108.819 108.819 113.564 -4.745 RESID 50 (G): H 7.329 7.329 8.602 -1.273 RESID 51 (D): N 121.337 121.337 116.401 4.936 RESID 51 (D): HA 4.561 4.561 4.310 0.251 RESID 51 (D): H 8.090 8.090 7.506 0.584 RESID 52 (W): N 119.227 119.227 120.573 -1.346 RESID 52 (W): HA 4.640 4.640 4.510 0.130 RESID 52 (W): H 7.812 7.812 6.782 1.030 RESID 53 (N): N 116.695 116.695 120.347 -3.652 RESID 53 (N): HA 4.750 4.750 4.523 0.227 RESID 53 (N): H 8.310 8.310 8.591 -0.281 RESID 54 (D): N 119.908 119.908 120.871 -0.963 RESID 54 (D): HA 4.819 4.819 4.626 0.193 RESID 54 (D): H 8.090 8.090 8.422 -0.332 RESID 55 (D): N 121.524 121.524 120.414 1.110 RESID 55 (D): HA 5.023 5.023 4.859 0.164 RESID 55 (D): H 8.520 8.520 8.673 -0.153 RESID 56 (R): N 119.970 119.970 122.312 -2.342 RESID 56 (R): HA 5.291 5.291 4.722 0.569 RESID 56 (R): H 8.533 8.533 8.500 0.033 RESID 57 (C): N 119.286 119.286 123.781 -4.495 RESID 57 (C): HA 4.856 4.856 4.337 0.519 RESID 57 (C): H 9.222 9.222 8.747 0.475 RESID 58 (T): N 113.194 113.194 121.479 -8.285 RESID 58 (T): HA 4.442 4.442 4.090 0.352 RESID 58 (T): H 10.048 10.048 9.007 1.041 RESID 59 (G): N 111.765 111.765 109.025 2.740 RESID 59 (G): H 8.458 8.458 7.518 0.940 RESID 60 (Q): N 114.377 114.377 118.041 -3.664 RESID 60 (Q): HA 4.298 4.298 4.321 -0.023 RESID 60 (Q): H 7.857 7.857 8.121 -0.264 RESID 61 (S): N 110.770 110.770 115.281 -4.511 RESID 61 (S): HA 3.880 3.880 4.119 -0.239 RESID 61 (S): H 6.540 6.540 7.767 -1.227 RESID 62 (A): N 125.565 125.565 129.861 -4.296 RESID 62 (A): HA 4.435 4.435 4.140 0.295 RESID 62 (A): H 8.936 8.936 8.453 0.483 RESID 63 (D): N 117.546 117.546 117.534 0.012 RESID 63 (D): HA 4.895 4.895 4.661 0.234 RESID 63 (D): H 8.117 8.117 7.874 0.243 RESID 64 (C): N 121.338 121.338 119.005 2.333 RESID 64 (C): HA 5.441 5.441 4.736 0.705 RESID 64 (C): H 8.868 8.868 8.497 0.371 RESID 65 (P): HA 4.361 4.361 4.503 -0.142 RESID 66 (R): N 119.930 119.930 121.245 -1.315 RESID 66 (R): HA 4.386 4.386 4.716 -0.330 RESID 66 (R): H 8.232 8.232 8.221 0.011 RESID 67 (N): N 124.642 124.642 119.178 5.464 RESID 67 (N): HA 4.784 4.784 4.431 0.353 RESID 67 (N): H 8.887 8.887 8.290 0.597 RESID 68 (P): HA 4.313 4.313 4.324 -0.011 RESID 69 (W): N 118.875 118.875 116.535 2.340 RESID 69 (W): HA 4.554 4.554 4.631 -0.077 RESID 69 (W): H 7.941 7.941 7.074 0.867 RESID 70 (N): N 119.579 119.579 117.480 2.099 RESID 70 (N): HA 4.707 4.707 3.851 0.856 RESID 70 (N): H 7.866 7.866 7.160 0.706 N HA C CA CB H RESID 3 (E): 0.056 -0.154 ----- ----- ----- -0.124 RESID 4 (C): 2.033 -0.014 ----- ----- ----- 0.332 RESID 5 (D): -4.797 -0.087 ----- ----- ----- -0.451 RESID 6 (C): -1.106 -0.020 ----- ----- ----- -0.579 RESID 7 (S): 3.669 -0.293 ----- ----- ----- 1.025 RESID 8 (S): -1.927 0.358 ----- ----- ----- -0.036 RESID 9 (P): ----- 0.095 ----- ----- ----- ----- RESID 10 (E): -1.163 0.144 ----- ----- ----- -0.169 RESID 11 (N): 1.512 0.055 ----- ----- ----- -0.812 RESID 12 (P): ----- 0.332 ----- ----- ----- ----- RESID 13 (C): 1.011 0.402 ----- ----- ----- 0.541 RESID 14 (C): -4.452 0.079 ----- ----- ----- 0.048 RESID 15 (D): -3.716 0.001 ----- ----- ----- -0.588 RESID 16 (A): 1.481 0.097 ----- ----- ----- 0.286 RESID 17 (A): -4.299 0.327 ----- ----- ----- 0.203 RESID 18 (T): -4.899 0.129 ----- ----- ----- -0.256 RESID 19 (C): -1.066 0.501 ----- ----- ----- 0.370 RESID 20 (K): 2.042 0.144 ----- ----- ----- 0.380 RESID 21 (L): -0.456 -0.168 ----- ----- ----- 0.507 RESID 22 (R): -3.106 0.080 ----- ----- ----- 0.196 RESID 23 (P): ----- -0.091 ----- ----- ----- ----- RESID 24 (G): 7.935 ----- ----- ----- ----- 0.392 RESID 25 (A): 1.770 0.399 ----- ----- ----- 0.605 RESID 26 (Q): -4.061 0.282 ----- ----- ----- 0.366 RESID 27 (C): -0.750 -0.363 ----- ----- ----- 0.241 RESID 28 (G): -2.910 ----- ----- ----- ----- 0.201 RESID 29 (E): -0.323 0.301 ----- ----- ----- 0.065 RESID 30 (G): -0.717 ----- ----- ----- ----- 0.293 RESID 31 (L): -0.361 -0.073 ----- ----- ----- 0.456 RESID 32 (C): -5.242 0.605 ----- ----- ----- -0.200 RESID 33 (C): -1.202 -0.152 ----- ----- ----- -0.726 RESID 34 (E): 3.280 0.198 ----- ----- ----- 0.910 RESID 35 (Q): 1.013 0.003 ----- ----- ----- 0.176 RESID 36 (C): -8.762 0.573 ----- ----- ----- -0.034 RESID 37 (K): 2.514 0.200 ----- ----- ----- 0.347 RESID 38 (F): -0.658 0.091 ----- ----- ----- -0.260 RESID 39 (S): 0.560 -0.097 ----- ----- ----- 0.190 RESID 40 (R): 2.272 -0.226 ----- ----- ----- 0.104 RESID 41 (A): 1.613 -0.553 ----- ----- ----- 0.213 RESID 42 (G): 2.204 ----- ----- ----- ----- -0.409 RESID 43 (K): 2.408 -0.365 ----- ----- ----- 0.101 RESID 44 (I): -0.736 -0.014 ----- ----- ----- 0.013 RESID 45 (C): -1.142 0.442 ----- ----- ----- 0.259 RESID 46 (R): 4.906 -0.138 ----- ----- ----- -0.165 RESID 47 (I): 6.396 0.047 ----- ----- ----- 0.043 RESID 48 (A): 1.048 -0.507 ----- ----- ----- 0.977 RESID 49 (R): -4.134 0.119 ----- ----- ----- -0.627 RESID 50 (G): -4.745 ----- ----- ----- ----- -1.273 RESID 51 (D): 4.936 0.251 ----- ----- ----- 0.584 RESID 52 (W): -1.346 0.130 ----- ----- ----- 1.030 RESID 53 (N): -3.652 0.227 ----- ----- ----- -0.281 RESID 54 (D): -0.963 0.193 ----- ----- ----- -0.332 RESID 55 (D): 1.110 0.164 ----- ----- ----- -0.153 RESID 56 (R): -2.342 0.569 ----- ----- ----- 0.033 RESID 57 (C): -4.495 0.519 ----- ----- ----- 0.475 RESID 58 (T): -8.285 0.352 ----- ----- ----- 1.041 RESID 59 (G): 2.740 ----- ----- ----- ----- 0.940 RESID 60 (Q): -3.664 -0.023 ----- ----- ----- -0.264 RESID 61 (S): -4.511 -0.239 ----- ----- ----- -1.227 RESID 62 (A): -4.296 0.295 ----- ----- ----- 0.483 RESID 63 (D): 0.012 0.234 ----- ----- ----- 0.243 RESID 64 (C): 2.333 0.705 ----- ----- ----- 0.371 RESID 65 (P): ----- -0.142 ----- ----- ----- ----- RESID 66 (R): -1.315 -0.330 ----- ----- ----- 0.011 RESID 67 (N): 5.464 0.353 ----- ----- ----- 0.597 RESID 68 (P): ----- -0.011 ----- ----- ----- ----- RESID 69 (W): 2.340 -0.077 ----- ----- ----- 0.867 RESID 70 (N): 2.099 0.856 ----- ----- ----- 0.706 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 64 Average Difference: 0.521 +/- 3.376 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 74 Average Difference: -0.155 +/- 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: 0.519 ppm Count: 64 Average Difference: -0.129 +/- 0.507 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 121.913 -0.762 RESID 2 (K): H 8.253 8.253 8.395 -0.142 RESID 3 (E): N 121.214 121.214 119.189 2.025 RESID 3 (E): HA 4.322 4.322 4.506 -0.184 RESID 3 (E): H 8.581 8.581 8.092 0.489 RESID 4 (C): N 119.597 119.597 118.550 1.047 RESID 4 (C): HA 4.975 4.975 4.996 -0.021 RESID 4 (C): H 8.028 8.028 8.242 -0.214 RESID 5 (D): N 119.597 119.597 125.710 -6.113 RESID 5 (D): HA 4.817 4.817 4.825 -0.008 RESID 5 (D): H 8.690 8.690 8.877 -0.187 RESID 6 (C): N 112.573 112.573 114.344 -1.771 RESID 6 (C): HA 4.931 4.931 4.905 0.026 RESID 6 (C): H 6.888 6.888 7.349 -0.461 RESID 7 (S): N 119.349 119.349 117.297 2.052 RESID 7 (S): HA 4.226 4.226 4.439 -0.213 RESID 7 (S): H 9.584 9.584 8.595 0.989 RESID 8 (S): N 115.557 115.557 117.707 -2.150 RESID 8 (S): HA 5.137 5.137 4.866 0.271 RESID 8 (S): H 7.776 7.776 7.821 -0.045 RESID 9 (P): HA 4.559 4.559 4.484 0.075 RESID 10 (E): N 116.738 116.738 118.458 -1.720 RESID 10 (E): HA 4.294 4.294 4.319 -0.025 RESID 10 (E): H 8.165 8.165 8.092 0.073 RESID 11 (N): N 120.592 120.592 119.068 1.524 RESID 11 (N): HA 4.794 4.794 5.013 -0.219 RESID 11 (N): H 7.175 7.175 7.512 -0.337 RESID 12 (P): HA 4.704 4.704 4.543 0.161 RESID 13 (C): N 117.795 117.795 117.262 0.533 RESID 13 (C): HA 4.648 4.648 4.483 0.165 RESID 13 (C): H 8.847 8.847 7.944 0.903 RESID 14 (C): N 112.262 112.262 116.980 -4.718 RESID 14 (C): HA 5.056 5.056 5.007 0.049 RESID 14 (C): H 7.448 7.448 7.487 -0.039 RESID 15 (D): N 121.027 121.027 123.562 -2.535 RESID 15 (D): HA 4.570 4.570 4.453 0.117 RESID 15 (D): H 8.130 8.130 8.694 -0.564 RESID 16 (A): N 130.920 130.920 130.317 0.603 RESID 16 (A): HA 4.148 4.148 4.107 0.041 RESID 16 (A): H 8.915 8.915 8.616 0.299 RESID 17 (A): N 117.732 117.732 121.898 -4.166 RESID 17 (A): HA 4.361 4.361 4.059 0.302 RESID 17 (A): H 8.588 8.588 8.246 0.342 RESID 18 (T): N 105.299 105.299 108.499 -3.200 RESID 18 (T): HA 4.445 4.445 4.201 0.244 RESID 18 (T): H 7.660 7.660 7.683 -0.023 RESID 19 (C): N 119.038 119.038 121.357 -2.319 RESID 19 (C): HA 4.642 4.642 4.117 0.525 RESID 19 (C): H 8.520 8.520 8.371 0.149 RESID 20 (K): N 118.354 118.354 117.095 1.259 RESID 20 (K): HA 4.945 4.945 4.676 0.269 RESID 20 (K): H 7.878 7.878 7.498 0.380 RESID 21 (L): N 120.405 120.405 120.912 -0.507 RESID 21 (L): HA 4.285 4.285 4.323 -0.038 RESID 21 (L): H 9.127 9.127 8.561 0.566 RESID 22 (R): N 122.457 122.457 126.454 -3.997 RESID 22 (R): HA 4.448 4.448 4.397 0.051 RESID 22 (R): H 8.403 8.403 8.091 0.312 RESID 23 (P): HA 4.389 4.389 4.528 -0.139 RESID 24 (G): N 113.629 113.629 106.136 7.493 RESID 24 (G): H 8.752 8.752 8.249 0.503 RESID 25 (A): N 123.389 123.389 121.444 1.945 RESID 25 (A): HA 4.540 4.540 4.377 0.163 RESID 25 (A): H 7.857 7.857 7.477 0.380 RESID 26 (Q): N 117.396 117.396 120.190 -2.794 RESID 26 (Q): HA 4.113 4.113 3.993 0.120 RESID 26 (Q): H 8.745 8.745 8.404 0.341 RESID 27 (C): N 113.256 113.256 115.114 -1.858 RESID 27 (C): HA 4.555 4.555 4.669 -0.114 RESID 27 (C): H 7.721 7.721 7.022 0.699 RESID 28 (G): N 104.864 104.864 109.559 -4.695 RESID 28 (G): H 9.086 9.086 8.973 0.113 RESID 29 (E): N 118.034 118.034 117.678 0.356 RESID 29 (E): HA 4.782 4.782 4.486 0.296 RESID 29 (E): H 7.762 7.762 7.615 0.147 RESID 30 (G): N 108.470 108.470 109.225 -0.755 RESID 30 (G): H 8.315 8.315 8.194 0.121 RESID 31 (L): N 120.903 120.903 121.091 -0.188 RESID 31 (L): HA 4.354 4.354 4.253 0.101 RESID 31 (L): H 8.895 8.895 8.760 0.135 RESID 32 (C): N 114.873 114.873 115.110 -0.237 RESID 32 (C): HA 5.108 5.108 4.635 0.473 RESID 32 (C): H 8.376 8.376 8.917 -0.541 RESID 33 (C): N 121.151 121.151 120.854 0.297 RESID 33 (C): HA 5.291 5.291 5.518 -0.227 RESID 33 (C): H 7.291 7.291 7.864 -0.573 RESID 34 (E): N 128.487 128.487 125.937 2.550 RESID 34 (E): HA 4.682 4.682 4.597 0.085 RESID 34 (E): H 9.652 9.652 8.277 1.375 RESID 35 (Q): N 125.441 125.441 122.768 2.673 RESID 35 (Q): HA 3.999 3.999 3.961 0.038 RESID 35 (Q): H 9.373 9.373 8.968 0.405 RESID 36 (C): N 105.424 105.424 115.541 -10.117 RESID 36 (C): HA 4.801 4.801 4.233 0.568 RESID 36 (C): H 8.410 8.410 8.429 -0.019 RESID 37 (K): N 120.965 120.965 116.931 4.034 RESID 37 (K): HA 4.703 4.703 4.325 0.378 RESID 37 (K): H 7.939 7.939 7.339 0.600 RESID 38 (F): N 119.722 119.722 121.222 -1.500 RESID 38 (F): HA 5.141 5.141 5.158 -0.017 RESID 38 (F): H 8.192 8.192 8.331 -0.139 RESID 39 (S): N 121.524 121.524 120.600 0.924 RESID 39 (S): HA 4.274 4.274 4.387 -0.113 RESID 39 (S): H 8.963 8.963 8.654 0.309 RESID 40 (R): N 121.711 121.711 117.101 4.610 RESID 40 (R): HA 4.101 4.101 4.551 -0.450 RESID 40 (R): H 8.485 8.485 8.296 0.189 RESID 41 (A): N 123.576 123.576 122.397 1.179 RESID 41 (A): HA 3.724 3.724 4.461 -0.737 RESID 41 (A): H 8.417 8.417 8.275 0.142 RESID 42 (G): N 110.397 110.397 107.779 2.618 RESID 42 (G): H 8.520 8.520 8.480 0.040 RESID 43 (K): N 122.643 122.643 120.159 2.484 RESID 43 (K): HA 4.149 4.149 4.512 -0.363 RESID 43 (K): H 7.441 7.441 7.326 0.115 RESID 44 (I): N 128.798 128.798 128.896 -0.098 RESID 44 (I): HA 4.122 4.122 4.260 -0.138 RESID 44 (I): H 8.793 8.793 8.719 0.074 RESID 45 (C): N 123.700 123.700 126.190 -2.490 RESID 45 (C): HA 5.172 5.172 4.388 0.784 RESID 45 (C): H 9.325 9.325 8.884 0.441 RESID 46 (R): N 123.265 123.265 117.255 6.010 RESID 46 (R): HA 4.442 4.442 4.628 -0.186 RESID 46 (R): H 7.475 7.475 7.399 0.076 RESID 47 (I): N 127.244 127.244 118.720 8.524 RESID 47 (I): HA 4.254 4.254 4.224 0.030 RESID 47 (I): H 8.417 8.417 8.304 0.113 RESID 48 (A): N 130.660 130.660 127.459 3.201 RESID 48 (A): HA 4.245 4.245 4.661 -0.416 RESID 48 (A): H 9.322 9.322 8.421 0.900 RESID 49 (R): N 120.352 120.352 124.073 -3.721 RESID 49 (R): HA 4.407 4.407 4.510 -0.103 RESID 49 (R): H 8.150 8.150 9.010 -0.860 RESID 50 (G): N 108.819 108.819 114.084 -5.265 RESID 50 (G): H 7.329 7.329 8.340 -1.011 RESID 51 (D): N 121.337 121.337 118.405 2.932 RESID 51 (D): HA 4.561 4.561 4.422 0.139 RESID 51 (D): H 8.090 8.090 6.460 1.630 RESID 52 (W): N 119.227 119.227 119.947 -0.720 RESID 52 (W): HA 4.640 4.640 5.075 -0.435 RESID 52 (W): H 7.812 7.812 7.544 0.268 RESID 53 (N): N 116.695 116.695 118.109 -1.414 RESID 53 (N): HA 4.750 4.750 4.966 -0.216 RESID 53 (N): H 8.310 8.310 8.352 -0.042 RESID 54 (D): N 119.908 119.908 119.618 0.290 RESID 54 (D): HA 4.819 4.819 5.054 -0.235 RESID 54 (D): H 8.090 8.090 8.488 -0.398 RESID 55 (D): N 121.524 121.524 120.416 1.108 RESID 55 (D): HA 5.023 5.023 4.855 0.168 RESID 55 (D): H 8.520 8.520 8.334 0.186 RESID 56 (R): N 119.970 119.970 122.486 -2.516 RESID 56 (R): HA 5.291 5.291 4.835 0.456 RESID 56 (R): H 8.533 8.533 8.452 0.081 RESID 57 (C): N 119.286 119.286 122.352 -3.066 RESID 57 (C): HA 4.856 4.856 4.414 0.442 RESID 57 (C): H 9.222 9.222 8.719 0.503 RESID 58 (T): N 113.194 113.194 116.478 -3.284 RESID 58 (T): HA 4.442 4.442 4.125 0.317 RESID 58 (T): H 10.048 10.048 8.953 1.095 RESID 59 (G): N 111.765 111.765 108.024 3.741 RESID 59 (G): H 8.458 8.458 8.319 0.139 RESID 60 (Q): N 114.377 114.377 117.592 -3.215 RESID 60 (Q): HA 4.298 4.298 4.208 0.090 RESID 60 (Q): H 7.857 7.857 8.140 -0.283 RESID 61 (S): N 110.770 110.770 115.057 -4.287 RESID 61 (S): HA 3.880 3.880 4.255 -0.375 RESID 61 (S): H 6.540 6.540 7.421 -0.881 RESID 62 (A): N 125.565 125.565 128.597 -3.032 RESID 62 (A): HA 4.435 4.435 4.486 -0.051 RESID 62 (A): H 8.936 8.936 8.893 0.043 RESID 63 (D): N 117.546 117.546 115.884 1.662 RESID 63 (D): HA 4.895 4.895 4.676 0.219 RESID 63 (D): H 8.117 8.117 8.078 0.039 RESID 64 (C): N 121.338 121.338 118.766 2.572 RESID 64 (C): HA 5.441 5.441 4.946 0.495 RESID 64 (C): H 8.868 8.868 8.316 0.552 RESID 65 (P): HA 4.361 4.361 4.664 -0.303 RESID 66 (R): N 119.930 119.930 118.872 1.058 RESID 66 (R): HA 4.386 4.386 4.477 -0.091 RESID 66 (R): H 8.232 8.232 8.061 0.171 RESID 67 (N): N 124.642 124.642 120.598 4.044 RESID 67 (N): HA 4.784 4.784 4.594 0.190 RESID 67 (N): H 8.887 8.887 8.494 0.393 RESID 68 (P): HA 4.313 4.313 4.057 0.256 RESID 69 (W): N 118.875 118.875 118.278 0.597 RESID 69 (W): HA 4.554 4.554 4.713 -0.159 RESID 69 (W): H 7.941 7.941 6.719 1.222 RESID 70 (N): N 119.579 119.579 118.534 1.045 RESID 70 (N): HA 4.707 4.707 4.793 -0.086 RESID 70 (N): H 7.866 7.866 8.066 -0.200 N HA C CA CB H RESID 3 (E): 2.025 -0.184 ----- ----- ----- 0.489 RESID 4 (C): 1.047 -0.021 ----- ----- ----- -0.214 RESID 5 (D): -6.113 -0.008 ----- ----- ----- -0.187 RESID 6 (C): -1.771 0.026 ----- ----- ----- -0.461 RESID 7 (S): 2.052 -0.213 ----- ----- ----- 0.989 RESID 8 (S): -2.150 0.271 ----- ----- ----- -0.045 RESID 9 (P): ----- 0.075 ----- ----- ----- ----- RESID 10 (E): -1.720 -0.025 ----- ----- ----- 0.073 RESID 11 (N): 1.524 -0.219 ----- ----- ----- -0.337 RESID 12 (P): ----- 0.161 ----- ----- ----- ----- RESID 13 (C): 0.533 0.165 ----- ----- ----- 0.903 RESID 14 (C): -4.718 0.049 ----- ----- ----- -0.039 RESID 15 (D): -2.535 0.117 ----- ----- ----- -0.564 RESID 16 (A): 0.603 0.041 ----- ----- ----- 0.299 RESID 17 (A): -4.166 0.302 ----- ----- ----- 0.342 RESID 18 (T): -3.200 0.244 ----- ----- ----- -0.023 RESID 19 (C): -2.319 0.525 ----- ----- ----- 0.149 RESID 20 (K): 1.259 0.269 ----- ----- ----- 0.380 RESID 21 (L): -0.507 -0.038 ----- ----- ----- 0.566 RESID 22 (R): -3.997 0.051 ----- ----- ----- 0.312 RESID 23 (P): ----- -0.139 ----- ----- ----- ----- RESID 24 (G): 7.493 ----- ----- ----- ----- 0.503 RESID 25 (A): 1.945 0.163 ----- ----- ----- 0.380 RESID 26 (Q): -2.794 0.120 ----- ----- ----- 0.341 RESID 27 (C): -1.858 -0.114 ----- ----- ----- 0.699 RESID 28 (G): -4.695 ----- ----- ----- ----- 0.113 RESID 29 (E): 0.356 0.296 ----- ----- ----- 0.147 RESID 30 (G): -0.755 ----- ----- ----- ----- 0.121 RESID 31 (L): -0.188 0.101 ----- ----- ----- 0.135 RESID 32 (C): -0.237 0.473 ----- ----- ----- -0.541 RESID 33 (C): 0.297 -0.227 ----- ----- ----- -0.573 RESID 34 (E): 2.550 0.085 ----- ----- ----- 1.375 RESID 35 (Q): 2.673 0.038 ----- ----- ----- 0.405 RESID 36 (C): -10.117 0.568 ----- ----- ----- -0.019 RESID 37 (K): 4.034 0.378 ----- ----- ----- 0.600 RESID 38 (F): -1.500 -0.017 ----- ----- ----- -0.139 RESID 39 (S): 0.924 -0.113 ----- ----- ----- 0.309 RESID 40 (R): 4.610 -0.450 ----- ----- ----- 0.189 RESID 41 (A): 1.179 -0.737 ----- ----- ----- 0.142 RESID 42 (G): 2.618 ----- ----- ----- ----- 0.040 RESID 43 (K): 2.484 -0.363 ----- ----- ----- 0.115 RESID 44 (I): -0.098 -0.138 ----- ----- ----- 0.074 RESID 45 (C): -2.490 0.784 ----- ----- ----- 0.441 RESID 46 (R): 6.010 -0.186 ----- ----- ----- 0.076 RESID 47 (I): 8.524 0.030 ----- ----- ----- 0.113 RESID 48 (A): 3.201 -0.416 ----- ----- ----- 0.900 RESID 49 (R): -3.721 -0.103 ----- ----- ----- -0.860 RESID 50 (G): -5.265 ----- ----- ----- ----- -1.011 RESID 51 (D): 2.932 0.139 ----- ----- ----- 1.630 RESID 52 (W): -0.720 -0.435 ----- ----- ----- 0.268 RESID 53 (N): -1.414 -0.216 ----- ----- ----- -0.042 RESID 54 (D): 0.290 -0.235 ----- ----- ----- -0.398 RESID 55 (D): 1.108 0.168 ----- ----- ----- 0.186 RESID 56 (R): -2.516 0.456 ----- ----- ----- 0.081 RESID 57 (C): -3.066 0.442 ----- ----- ----- 0.503 RESID 58 (T): -3.284 0.317 ----- ----- ----- 1.095 RESID 59 (G): 3.741 ----- ----- ----- ----- 0.139 RESID 60 (Q): -3.215 0.090 ----- ----- ----- -0.283 RESID 61 (S): -4.287 -0.375 ----- ----- ----- -0.881 RESID 62 (A): -3.032 -0.051 ----- ----- ----- 0.043 RESID 63 (D): 1.662 0.219 ----- ----- ----- 0.039 RESID 64 (C): 2.572 0.495 ----- ----- ----- 0.552 RESID 65 (P): ----- -0.303 ----- ----- ----- ----- RESID 66 (R): 1.058 -0.091 ----- ----- ----- 0.171 RESID 67 (N): 4.044 0.190 ----- ----- ----- 0.393 RESID 68 (P): ----- 0.256 ----- ----- ----- ----- RESID 69 (W): 0.597 -0.159 ----- ----- ----- 1.222 RESID 70 (N): 1.045 -0.086 ----- ----- ----- -0.200 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 64 Average Difference: 0.191 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 74 Average Difference: -0.092 +/- 0.335 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: 0.529 ppm Count: 64 Average Difference: -0.173 +/- 0.504 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.665 0.486 RESID 2 (K): H 8.253 8.253 8.278 -0.025 RESID 3 (E): N 121.214 121.214 121.163 0.051 RESID 3 (E): HA 4.322 4.322 4.288 0.034 RESID 3 (E): H 8.581 8.581 8.755 -0.174 RESID 4 (C): N 119.597 119.597 117.892 1.705 RESID 4 (C): HA 4.975 4.975 4.819 0.156 RESID 4 (C): H 8.028 8.028 7.750 0.278 RESID 5 (D): N 119.597 119.597 125.331 -5.734 RESID 5 (D): HA 4.817 4.817 4.814 0.003 RESID 5 (D): H 8.690 8.690 9.277 -0.587 RESID 6 (C): N 112.573 112.573 112.176 0.397 RESID 6 (C): HA 4.931 4.931 5.264 -0.333 RESID 6 (C): H 6.888 6.888 7.370 -0.482 RESID 7 (S): N 119.349 119.349 114.716 4.633 RESID 7 (S): HA 4.226 4.226 4.556 -0.330 RESID 7 (S): H 9.584 9.584 8.912 0.672 RESID 8 (S): N 115.557 115.557 117.872 -2.315 RESID 8 (S): HA 5.137 5.137 4.940 0.197 RESID 8 (S): H 7.776 7.776 7.842 -0.066 RESID 9 (P): HA 4.559 4.559 4.577 -0.018 RESID 10 (E): N 116.738 116.738 116.972 -0.234 RESID 10 (E): HA 4.294 4.294 4.424 -0.130 RESID 10 (E): H 8.165 8.165 8.157 0.008 RESID 11 (N): N 120.592 120.592 119.377 1.215 RESID 11 (N): HA 4.794 4.794 4.905 -0.111 RESID 11 (N): H 7.175 7.175 7.480 -0.305 RESID 12 (P): HA 4.704 4.704 4.442 0.262 RESID 13 (C): N 117.795 117.795 116.491 1.304 RESID 13 (C): HA 4.648 4.648 4.274 0.374 RESID 13 (C): H 8.847 8.847 8.396 0.451 RESID 14 (C): N 112.262 112.262 116.398 -4.136 RESID 14 (C): HA 5.056 5.056 4.957 0.099 RESID 14 (C): H 7.448 7.448 7.364 0.084 RESID 15 (D): N 121.027 121.027 125.039 -4.012 RESID 15 (D): HA 4.570 4.570 4.497 0.073 RESID 15 (D): H 8.130 8.130 8.905 -0.775 RESID 16 (A): N 130.920 130.920 129.805 1.115 RESID 16 (A): HA 4.148 4.148 4.098 0.050 RESID 16 (A): H 8.915 8.915 8.630 0.285 RESID 17 (A): N 117.732 117.732 122.247 -4.515 RESID 17 (A): HA 4.361 4.361 4.032 0.329 RESID 17 (A): H 8.588 8.588 8.436 0.152 RESID 18 (T): N 105.299 105.299 107.525 -2.226 RESID 18 (T): HA 4.445 4.445 4.287 0.158 RESID 18 (T): H 7.660 7.660 7.567 0.093 RESID 19 (C): N 119.038 119.038 121.324 -2.286 RESID 19 (C): HA 4.642 4.642 4.127 0.515 RESID 19 (C): H 8.520 8.520 8.255 0.265 RESID 20 (K): N 118.354 118.354 117.110 1.244 RESID 20 (K): HA 4.945 4.945 4.707 0.238 RESID 20 (K): H 7.878 7.878 7.503 0.375 RESID 21 (L): N 120.405 120.405 121.462 -1.057 RESID 21 (L): HA 4.285 4.285 4.484 -0.199 RESID 21 (L): H 9.127 9.127 8.692 0.435 RESID 22 (R): N 122.457 122.457 126.207 -3.750 RESID 22 (R): HA 4.448 4.448 4.310 0.138 RESID 22 (R): H 8.403 8.403 8.179 0.224 RESID 23 (P): HA 4.389 4.389 4.467 -0.078 RESID 24 (G): N 113.629 113.629 106.344 7.285 RESID 24 (G): H 8.752 8.752 8.333 0.419 RESID 25 (A): N 123.389 123.389 121.992 1.397 RESID 25 (A): HA 4.540 4.540 4.099 0.441 RESID 25 (A): H 7.857 7.857 7.518 0.339 RESID 26 (Q): N 117.396 117.396 121.313 -3.917 RESID 26 (Q): HA 4.113 4.113 4.007 0.106 RESID 26 (Q): H 8.745 8.745 8.326 0.419 RESID 27 (C): N 113.256 113.256 111.386 1.870 RESID 27 (C): HA 4.555 4.555 5.089 -0.534 RESID 27 (C): H 7.721 7.721 7.516 0.205 RESID 28 (G): N 104.864 104.864 108.577 -3.713 RESID 28 (G): H 9.086 9.086 8.674 0.412 RESID 29 (E): N 118.034 118.034 117.731 0.303 RESID 29 (E): HA 4.782 4.782 4.582 0.200 RESID 29 (E): H 7.762 7.762 7.635 0.127 RESID 30 (G): N 108.470 108.470 107.206 1.264 RESID 30 (G): H 8.315 8.315 8.133 0.182 RESID 31 (L): N 120.903 120.903 120.777 0.126 RESID 31 (L): HA 4.354 4.354 4.294 0.060 RESID 31 (L): H 8.895 8.895 8.270 0.625 RESID 32 (C): N 114.873 114.873 115.935 -1.062 RESID 32 (C): HA 5.108 5.108 4.668 0.440 RESID 32 (C): H 8.376 8.376 8.333 0.043 RESID 33 (C): N 121.151 121.151 122.010 -0.859 RESID 33 (C): HA 5.291 5.291 5.552 -0.261 RESID 33 (C): H 7.291 7.291 8.202 -0.911 RESID 34 (E): N 128.487 128.487 127.999 0.488 RESID 34 (E): HA 4.682 4.682 4.542 0.140 RESID 34 (E): H 9.652 9.652 8.383 1.269 RESID 35 (Q): N 125.441 125.441 121.530 3.911 RESID 35 (Q): HA 3.999 3.999 3.967 0.032 RESID 35 (Q): H 9.373 9.373 9.150 0.223 RESID 36 (C): N 105.424 105.424 113.105 -7.681 RESID 36 (C): HA 4.801 4.801 4.135 0.666 RESID 36 (C): H 8.410 8.410 8.465 -0.055 RESID 37 (K): N 120.965 120.965 118.161 2.804 RESID 37 (K): HA 4.703 4.703 4.403 0.300 RESID 37 (K): H 7.939 7.939 7.876 0.063 RESID 38 (F): N 119.722 119.722 120.216 -0.494 RESID 38 (F): HA 5.141 5.141 4.842 0.299 RESID 38 (F): H 8.192 8.192 8.393 -0.201 RESID 39 (S): N 121.524 121.524 121.113 0.411 RESID 39 (S): HA 4.274 4.274 4.387 -0.113 RESID 39 (S): H 8.963 8.963 9.233 -0.270 RESID 40 (R): N 121.711 121.711 118.447 3.264 RESID 40 (R): HA 4.101 4.101 4.548 -0.447 RESID 40 (R): H 8.485 8.485 8.172 0.313 RESID 41 (A): N 123.576 123.576 123.256 0.320 RESID 41 (A): HA 3.724 3.724 4.409 -0.685 RESID 41 (A): H 8.417 8.417 8.369 0.048 RESID 42 (G): N 110.397 110.397 107.889 2.508 RESID 42 (G): H 8.520 8.520 8.598 -0.078 RESID 43 (K): N 122.643 122.643 120.382 2.261 RESID 43 (K): HA 4.149 4.149 4.512 -0.363 RESID 43 (K): H 7.441 7.441 7.294 0.147 RESID 44 (I): N 128.798 128.798 129.315 -0.517 RESID 44 (I): HA 4.122 4.122 4.125 -0.003 RESID 44 (I): H 8.793 8.793 8.732 0.061 RESID 45 (C): N 123.700 123.700 125.726 -2.026 RESID 45 (C): HA 5.172 5.172 4.391 0.781 RESID 45 (C): H 9.325 9.325 8.819 0.506 RESID 46 (R): N 123.265 123.265 117.224 6.041 RESID 46 (R): HA 4.442 4.442 4.635 -0.193 RESID 46 (R): H 7.475 7.475 7.435 0.040 RESID 47 (I): N 127.244 127.244 117.961 9.283 RESID 47 (I): HA 4.254 4.254 4.345 -0.091 RESID 47 (I): H 8.417 8.417 8.265 0.152 RESID 48 (A): N 130.660 130.660 123.307 7.353 RESID 48 (A): HA 4.245 4.245 4.908 -0.663 RESID 48 (A): H 9.322 9.322 8.246 1.076 RESID 49 (R): N 120.352 120.352 119.876 0.476 RESID 49 (R): HA 4.407 4.407 4.319 0.088 RESID 49 (R): H 8.150 8.150 7.761 0.389 RESID 50 (G): N 108.819 108.819 107.687 1.132 RESID 50 (G): H 7.329 7.329 6.881 0.448 RESID 51 (D): N 121.337 121.337 120.642 0.695 RESID 51 (D): HA 4.561 4.561 4.521 0.040 RESID 51 (D): H 8.090 8.090 8.079 0.011 RESID 52 (W): N 119.227 119.227 121.176 -1.949 RESID 52 (W): HA 4.640 4.640 5.035 -0.395 RESID 52 (W): H 7.812 7.812 7.329 0.483 RESID 53 (N): N 116.695 116.695 119.780 -3.085 RESID 53 (N): HA 4.750 4.750 4.488 0.262 RESID 53 (N): H 8.310 8.310 8.563 -0.253 RESID 54 (D): N 119.908 119.908 119.348 0.560 RESID 54 (D): HA 4.819 4.819 4.561 0.258 RESID 54 (D): H 8.090 8.090 8.436 -0.346 RESID 55 (D): N 121.524 121.524 120.078 1.446 RESID 55 (D): HA 5.023 5.023 4.922 0.101 RESID 55 (D): H 8.520 8.520 8.265 0.255 RESID 56 (R): N 119.970 119.970 121.996 -2.026 RESID 56 (R): HA 5.291 5.291 4.686 0.605 RESID 56 (R): H 8.533 8.533 8.482 0.051 RESID 57 (C): N 119.286 119.286 120.778 -1.492 RESID 57 (C): HA 4.856 4.856 4.567 0.289 RESID 57 (C): H 9.222 9.222 8.781 0.441 RESID 58 (T): N 113.194 113.194 116.232 -3.038 RESID 58 (T): HA 4.442 4.442 4.126 0.316 RESID 58 (T): H 10.048 10.048 9.058 0.990 RESID 59 (G): N 111.765 111.765 108.630 3.135 RESID 59 (G): H 8.458 8.458 8.214 0.244 RESID 60 (Q): N 114.377 114.377 116.287 -1.910 RESID 60 (Q): HA 4.298 4.298 4.055 0.243 RESID 60 (Q): H 7.857 7.857 8.114 -0.257 RESID 61 (S): N 110.770 110.770 115.434 -4.664 RESID 61 (S): HA 3.880 3.880 4.053 -0.173 RESID 61 (S): H 6.540 6.540 7.319 -0.779 RESID 62 (A): N 125.565 125.565 127.696 -2.131 RESID 62 (A): HA 4.435 4.435 4.180 0.255 RESID 62 (A): H 8.936 8.936 8.746 0.190 RESID 63 (D): N 117.546 117.546 116.565 0.981 RESID 63 (D): HA 4.895 4.895 4.782 0.113 RESID 63 (D): H 8.117 8.117 7.850 0.267 RESID 64 (C): N 121.338 121.338 117.813 3.525 RESID 64 (C): HA 5.441 5.441 4.904 0.537 RESID 64 (C): H 8.868 8.868 8.256 0.612 RESID 65 (P): HA 4.361 4.361 4.442 -0.082 RESID 66 (R): N 119.930 119.930 124.241 -4.311 RESID 66 (R): HA 4.386 4.386 4.261 0.125 RESID 66 (R): H 8.232 8.232 7.831 0.401 RESID 67 (N): N 124.642 124.642 118.520 6.122 RESID 67 (N): HA 4.784 4.784 4.388 0.396 RESID 67 (N): H 8.887 8.887 8.238 0.649 RESID 68 (P): HA 4.313 4.313 4.298 0.015 RESID 69 (W): N 118.875 118.875 117.093 1.782 RESID 69 (W): HA 4.554 4.554 4.661 -0.107 RESID 69 (W): H 7.941 7.941 7.190 0.751 RESID 70 (N): N 119.579 119.579 117.111 2.468 RESID 70 (N): HA 4.707 4.707 4.793 -0.086 RESID 70 (N): H 7.866 7.866 7.223 0.643 N HA C CA CB H RESID 3 (E): 0.051 0.034 ----- ----- ----- -0.174 RESID 4 (C): 1.705 0.156 ----- ----- ----- 0.278 RESID 5 (D): -5.734 0.003 ----- ----- ----- -0.587 RESID 6 (C): 0.397 -0.333 ----- ----- ----- -0.482 RESID 7 (S): 4.633 -0.330 ----- ----- ----- 0.672 RESID 8 (S): -2.315 0.197 ----- ----- ----- -0.066 RESID 9 (P): ----- -0.018 ----- ----- ----- ----- RESID 10 (E): -0.234 -0.130 ----- ----- ----- 0.008 RESID 11 (N): 1.215 -0.111 ----- ----- ----- -0.305 RESID 12 (P): ----- 0.262 ----- ----- ----- ----- RESID 13 (C): 1.304 0.374 ----- ----- ----- 0.451 RESID 14 (C): -4.136 0.099 ----- ----- ----- 0.084 RESID 15 (D): -4.012 0.073 ----- ----- ----- -0.775 RESID 16 (A): 1.115 0.050 ----- ----- ----- 0.285 RESID 17 (A): -4.515 0.329 ----- ----- ----- 0.152 RESID 18 (T): -2.226 0.158 ----- ----- ----- 0.093 RESID 19 (C): -2.286 0.515 ----- ----- ----- 0.265 RESID 20 (K): 1.244 0.238 ----- ----- ----- 0.375 RESID 21 (L): -1.057 -0.199 ----- ----- ----- 0.435 RESID 22 (R): -3.750 0.138 ----- ----- ----- 0.224 RESID 23 (P): ----- -0.078 ----- ----- ----- ----- RESID 24 (G): 7.285 ----- ----- ----- ----- 0.419 RESID 25 (A): 1.397 0.441 ----- ----- ----- 0.339 RESID 26 (Q): -3.917 0.106 ----- ----- ----- 0.419 RESID 27 (C): 1.870 -0.534 ----- ----- ----- 0.205 RESID 28 (G): -3.713 ----- ----- ----- ----- 0.412 RESID 29 (E): 0.303 0.200 ----- ----- ----- 0.127 RESID 30 (G): 1.264 ----- ----- ----- ----- 0.182 RESID 31 (L): 0.126 0.060 ----- ----- ----- 0.625 RESID 32 (C): -1.062 0.440 ----- ----- ----- 0.043 RESID 33 (C): -0.859 -0.261 ----- ----- ----- -0.911 RESID 34 (E): 0.488 0.140 ----- ----- ----- 1.269 RESID 35 (Q): 3.911 0.032 ----- ----- ----- 0.223 RESID 36 (C): -7.681 0.666 ----- ----- ----- -0.055 RESID 37 (K): 2.804 0.300 ----- ----- ----- 0.063 RESID 38 (F): -0.494 0.299 ----- ----- ----- -0.201 RESID 39 (S): 0.411 -0.113 ----- ----- ----- -0.270 RESID 40 (R): 3.264 -0.447 ----- ----- ----- 0.313 RESID 41 (A): 0.320 -0.685 ----- ----- ----- 0.048 RESID 42 (G): 2.508 ----- ----- ----- ----- -0.078 RESID 43 (K): 2.261 -0.363 ----- ----- ----- 0.147 RESID 44 (I): -0.517 -0.003 ----- ----- ----- 0.061 RESID 45 (C): -2.026 0.781 ----- ----- ----- 0.506 RESID 46 (R): 6.041 -0.193 ----- ----- ----- 0.040 RESID 47 (I): 9.283 -0.091 ----- ----- ----- 0.152 RESID 48 (A): 7.353 -0.663 ----- ----- ----- 1.076 RESID 49 (R): 0.476 0.088 ----- ----- ----- 0.389 RESID 50 (G): 1.132 ----- ----- ----- ----- 0.448 RESID 51 (D): 0.695 0.040 ----- ----- ----- 0.011 RESID 52 (W): -1.949 -0.395 ----- ----- ----- 0.483 RESID 53 (N): -3.085 0.262 ----- ----- ----- -0.253 RESID 54 (D): 0.560 0.258 ----- ----- ----- -0.346 RESID 55 (D): 1.446 0.101 ----- ----- ----- 0.255 RESID 56 (R): -2.026 0.605 ----- ----- ----- 0.051 RESID 57 (C): -1.492 0.289 ----- ----- ----- 0.441 RESID 58 (T): -3.038 0.316 ----- ----- ----- 0.990 RESID 59 (G): 3.135 ----- ----- ----- ----- 0.244 RESID 60 (Q): -1.910 0.243 ----- ----- ----- -0.257 RESID 61 (S): -4.664 -0.173 ----- ----- ----- -0.779 RESID 62 (A): -2.131 0.255 ----- ----- ----- 0.190 RESID 63 (D): 0.981 0.113 ----- ----- ----- 0.267 RESID 64 (C): 3.525 0.537 ----- ----- ----- 0.612 RESID 65 (P): ----- -0.082 ----- ----- ----- ----- RESID 66 (R): -4.311 0.125 ----- ----- ----- 0.401 RESID 67 (N): 6.122 0.396 ----- ----- ----- 0.649 RESID 68 (P): ----- 0.015 ----- ----- ----- ----- RESID 69 (W): 1.782 -0.107 ----- ----- ----- 0.751 RESID 70 (N): 2.468 -0.086 ----- ----- ----- 0.643 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 64 Average Difference: -0.160 +/- 3.274 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 74 Average Difference: -0.118 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 64 Average Difference: -0.176 +/- 0.412 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.896 0.255 RESID 2 (K): H 8.253 8.253 8.172 0.081 RESID 3 (E): N 121.214 121.214 118.901 2.313 RESID 3 (E): HA 4.322 4.322 4.369 -0.047 RESID 3 (E): H 8.581 8.581 8.090 0.491 RESID 4 (C): N 119.597 119.597 119.632 -0.035 RESID 4 (C): HA 4.975 4.975 4.793 0.182 RESID 4 (C): H 8.028 8.028 8.065 -0.037 RESID 5 (D): N 119.597 119.597 125.581 -5.984 RESID 5 (D): HA 4.817 4.817 4.765 0.052 RESID 5 (D): H 8.690 8.690 9.113 -0.423 RESID 6 (C): N 112.573 112.573 116.608 -4.035 RESID 6 (C): HA 4.931 4.931 4.870 0.061 RESID 6 (C): H 6.888 6.888 7.801 -0.913 RESID 7 (S): N 119.349 119.349 118.426 0.923 RESID 7 (S): HA 4.226 4.226 4.395 -0.169 RESID 7 (S): H 9.584 9.584 8.681 0.903 RESID 8 (S): N 115.557 115.557 119.083 -3.526 RESID 8 (S): HA 5.137 5.137 4.692 0.445 RESID 8 (S): H 7.776 7.776 7.863 -0.087 RESID 9 (P): HA 4.559 4.559 4.370 0.189 RESID 10 (E): N 116.738 116.738 118.420 -1.682 RESID 10 (E): HA 4.294 4.294 4.327 -0.033 RESID 10 (E): H 8.165 8.165 8.186 -0.021 RESID 11 (N): N 120.592 120.592 119.093 1.499 RESID 11 (N): HA 4.794 4.794 4.963 -0.169 RESID 11 (N): H 7.175 7.175 7.509 -0.334 RESID 12 (P): HA 4.704 4.704 4.517 0.187 RESID 13 (C): N 117.795 117.795 115.630 2.165 RESID 13 (C): HA 4.648 4.648 4.221 0.427 RESID 13 (C): H 8.847 8.847 8.274 0.573 RESID 14 (C): N 112.262 112.262 115.783 -3.521 RESID 14 (C): HA 5.056 5.056 4.613 0.443 RESID 14 (C): H 7.448 7.448 7.721 -0.274 RESID 15 (D): N 121.027 121.027 120.688 0.339 RESID 15 (D): HA 4.570 4.570 4.901 -0.331 RESID 15 (D): H 8.130 8.130 8.724 -0.594 RESID 16 (A): N 130.920 130.920 129.078 1.842 RESID 16 (A): HA 4.148 4.148 4.108 0.040 RESID 16 (A): H 8.915 8.915 8.742 0.173 RESID 17 (A): N 117.732 117.732 122.167 -4.435 RESID 17 (A): HA 4.361 4.361 4.006 0.355 RESID 17 (A): H 8.588 8.588 8.075 0.513 RESID 18 (T): N 105.299 105.299 110.142 -4.843 RESID 18 (T): HA 4.445 4.445 4.327 0.118 RESID 18 (T): H 7.660 7.660 7.667 -0.007 RESID 19 (C): N 119.038 119.038 119.903 -0.865 RESID 19 (C): HA 4.642 4.642 4.101 0.541 RESID 19 (C): H 8.520 8.520 8.405 0.115 RESID 20 (K): N 118.354 118.354 117.325 1.029 RESID 20 (K): HA 4.945 4.945 4.693 0.252 RESID 20 (K): H 7.878 7.878 7.449 0.429 RESID 21 (L): N 120.405 120.405 121.096 -0.691 RESID 21 (L): HA 4.285 4.285 4.081 0.204 RESID 21 (L): H 9.127 9.127 8.499 0.628 RESID 22 (R): N 122.457 122.457 125.230 -2.773 RESID 22 (R): HA 4.448 4.448 4.416 0.032 RESID 22 (R): H 8.403 8.403 8.289 0.114 RESID 23 (P): HA 4.389 4.389 4.561 -0.172 RESID 24 (G): N 113.629 113.629 106.667 6.962 RESID 24 (G): H 8.752 8.752 8.281 0.471 RESID 25 (A): N 123.389 123.389 121.678 1.711 RESID 25 (A): HA 4.540 4.540 4.099 0.441 RESID 25 (A): H 7.857 7.857 7.408 0.449 RESID 26 (Q): N 117.396 117.396 117.284 0.112 RESID 26 (Q): HA 4.113 4.113 4.306 -0.193 RESID 26 (Q): H 8.745 8.745 8.390 0.355 RESID 27 (C): N 113.256 113.256 113.440 -0.184 RESID 27 (C): HA 4.555 4.555 4.690 -0.135 RESID 27 (C): H 7.721 7.721 7.247 0.474 RESID 28 (G): N 104.864 104.864 108.411 -3.547 RESID 28 (G): H 9.086 9.086 8.789 0.297 RESID 29 (E): N 118.034 118.034 116.876 1.158 RESID 29 (E): HA 4.782 4.782 4.538 0.244 RESID 29 (E): H 7.762 7.762 7.576 0.186 RESID 30 (G): N 108.470 108.470 106.989 1.481 RESID 30 (G): H 8.315 8.315 8.162 0.153 RESID 31 (L): N 120.903 120.903 122.337 -1.434 RESID 31 (L): HA 4.354 4.354 4.137 0.217 RESID 31 (L): H 8.895 8.895 8.814 0.081 RESID 32 (C): N 114.873 114.873 114.223 0.650 RESID 32 (C): HA 5.108 5.108 4.562 0.546 RESID 32 (C): H 8.376 8.376 8.529 -0.153 RESID 33 (C): N 121.151 121.151 122.655 -1.504 RESID 33 (C): HA 5.291 5.291 4.798 0.493 RESID 33 (C): H 7.291 7.291 7.696 -0.405 RESID 34 (E): N 128.487 128.487 128.852 -0.365 RESID 34 (E): HA 4.682 4.682 4.611 0.071 RESID 34 (E): H 9.652 9.652 8.249 1.403 RESID 35 (Q): N 125.441 125.441 121.329 4.112 RESID 35 (Q): HA 3.999 3.999 3.960 0.039 RESID 35 (Q): H 9.373 9.373 9.054 0.319 RESID 36 (C): N 105.424 105.424 109.512 -4.088 RESID 36 (C): HA 4.801 4.801 4.162 0.639 RESID 36 (C): H 8.410 8.410 8.433 -0.023 RESID 37 (K): N 120.965 120.965 117.852 3.113 RESID 37 (K): HA 4.703 4.703 4.486 0.217 RESID 37 (K): H 7.939 7.939 7.726 0.213 RESID 38 (F): N 119.722 119.722 119.715 0.007 RESID 38 (F): HA 5.141 5.141 4.495 0.646 RESID 38 (F): H 8.192 8.192 8.477 -0.285 RESID 39 (S): N 121.524 121.524 121.368 0.156 RESID 39 (S): HA 4.274 4.274 4.373 -0.099 RESID 39 (S): H 8.963 8.963 8.396 0.567 RESID 40 (R): N 121.711 121.711 118.358 3.353 RESID 40 (R): HA 4.101 4.101 4.518 -0.417 RESID 40 (R): H 8.485 8.485 8.201 0.284 RESID 41 (A): N 123.576 123.576 122.636 0.940 RESID 41 (A): HA 3.724 3.724 4.457 -0.733 RESID 41 (A): H 8.417 8.417 8.362 0.055 RESID 42 (G): N 110.397 110.397 110.138 0.259 RESID 42 (G): H 8.520 8.520 9.053 -0.533 RESID 43 (K): N 122.643 122.643 120.359 2.284 RESID 43 (K): HA 4.149 4.149 4.484 -0.335 RESID 43 (K): H 7.441 7.441 7.322 0.119 RESID 44 (I): N 128.798 128.798 128.136 0.662 RESID 44 (I): HA 4.122 4.122 4.126 -0.004 RESID 44 (I): H 8.793 8.793 8.714 0.079 RESID 45 (C): N 123.700 123.700 125.761 -2.061 RESID 45 (C): HA 5.172 5.172 4.698 0.474 RESID 45 (C): H 9.325 9.325 9.104 0.221 RESID 46 (R): N 123.265 123.265 119.360 3.905 RESID 46 (R): HA 4.442 4.442 4.576 -0.134 RESID 46 (R): H 7.475 7.475 7.447 0.028 RESID 47 (I): N 127.244 127.244 121.767 5.477 RESID 47 (I): HA 4.254 4.254 4.574 -0.320 RESID 47 (I): H 8.417 8.417 8.493 -0.076 RESID 48 (A): N 130.660 130.660 131.075 -0.415 RESID 48 (A): HA 4.245 4.245 4.609 -0.364 RESID 48 (A): H 9.322 9.322 8.405 0.917 RESID 49 (R): N 120.352 120.352 123.161 -2.809 RESID 49 (R): HA 4.407 4.407 4.558 -0.151 RESID 49 (R): H 8.150 8.150 8.833 -0.683 RESID 50 (G): N 108.819 108.819 114.413 -5.594 RESID 50 (G): H 7.329 7.329 8.394 -1.065 RESID 51 (D): N 121.337 121.337 119.026 2.311 RESID 51 (D): HA 4.561 4.561 4.543 0.018 RESID 51 (D): H 8.090 8.090 6.461 1.629 RESID 52 (W): N 119.227 119.227 119.967 -0.740 RESID 52 (W): HA 4.640 4.640 5.097 -0.457 RESID 52 (W): H 7.812 7.812 6.658 1.154 RESID 53 (N): N 116.695 116.695 120.076 -3.381 RESID 53 (N): HA 4.750 4.750 4.812 -0.062 RESID 53 (N): H 8.310 8.310 8.553 -0.243 RESID 54 (D): N 119.908 119.908 121.541 -1.633 RESID 54 (D): HA 4.819 4.819 4.676 0.143 RESID 54 (D): H 8.090 8.090 8.593 -0.503 RESID 55 (D): N 121.524 121.524 119.782 1.742 RESID 55 (D): HA 5.023 5.023 4.950 0.073 RESID 55 (D): H 8.520 8.520 8.298 0.222 RESID 56 (R): N 119.970 119.970 123.607 -3.637 RESID 56 (R): HA 5.291 5.291 4.478 0.813 RESID 56 (R): H 8.533 8.533 8.572 -0.039 RESID 57 (C): N 119.286 119.286 124.246 -4.960 RESID 57 (C): HA 4.856 4.856 4.498 0.358 RESID 57 (C): H 9.222 9.222 8.712 0.510 RESID 58 (T): N 113.194 113.194 116.844 -3.650 RESID 58 (T): HA 4.442 4.442 4.107 0.335 RESID 58 (T): H 10.048 10.048 9.078 0.970 RESID 59 (G): N 111.765 111.765 109.175 2.590 RESID 59 (G): H 8.458 8.458 8.457 0.001 RESID 60 (Q): N 114.377 114.377 119.448 -5.071 RESID 60 (Q): HA 4.298 4.298 3.910 0.388 RESID 60 (Q): H 7.857 7.857 7.586 0.271 RESID 61 (S): N 110.770 110.770 112.448 -1.678 RESID 61 (S): HA 3.880 3.880 4.311 -0.431 RESID 61 (S): H 6.540 6.540 7.187 -0.647 RESID 62 (A): N 125.565 125.565 129.949 -4.384 RESID 62 (A): HA 4.435 4.435 4.366 0.069 RESID 62 (A): H 8.936 8.936 9.088 -0.152 RESID 63 (D): N 117.546 117.546 117.233 0.313 RESID 63 (D): HA 4.895 4.895 4.778 0.117 RESID 63 (D): H 8.117 8.117 7.829 0.288 RESID 64 (C): N 121.338 121.338 119.001 2.337 RESID 64 (C): HA 5.441 5.441 4.778 0.663 RESID 64 (C): H 8.868 8.868 8.275 0.593 RESID 65 (P): HA 4.361 4.361 4.734 -0.373 RESID 66 (R): N 119.930 119.930 118.208 1.722 RESID 66 (R): HA 4.386 4.386 4.507 -0.121 RESID 66 (R): H 8.232 8.232 8.120 0.112 RESID 67 (N): N 124.642 124.642 118.468 6.174 RESID 67 (N): HA 4.784 4.784 4.903 -0.119 RESID 67 (N): H 8.887 8.887 8.574 0.313 RESID 68 (P): HA 4.313 4.313 4.283 0.030 RESID 69 (W): N 118.875 118.875 121.207 -2.332 RESID 69 (W): HA 4.554 4.554 4.674 -0.120 RESID 69 (W): H 7.941 7.941 7.336 0.605 RESID 70 (N): N 119.579 119.579 120.202 -0.623 RESID 70 (N): HA 4.707 4.707 4.607 0.100 RESID 70 (N): H 7.866 7.866 7.921 -0.055 N HA C CA CB H RESID 3 (E): 2.313 -0.047 ----- ----- ----- 0.491 RESID 4 (C): -0.035 0.182 ----- ----- ----- -0.037 RESID 5 (D): -5.984 0.052 ----- ----- ----- -0.423 RESID 6 (C): -4.035 0.061 ----- ----- ----- -0.913 RESID 7 (S): 0.923 -0.169 ----- ----- ----- 0.903 RESID 8 (S): -3.526 0.445 ----- ----- ----- -0.087 RESID 9 (P): ----- 0.189 ----- ----- ----- ----- RESID 10 (E): -1.682 -0.033 ----- ----- ----- -0.021 RESID 11 (N): 1.499 -0.169 ----- ----- ----- -0.334 RESID 12 (P): ----- 0.187 ----- ----- ----- ----- RESID 13 (C): 2.165 0.427 ----- ----- ----- 0.573 RESID 14 (C): -3.521 0.443 ----- ----- ----- -0.274 RESID 15 (D): 0.339 -0.331 ----- ----- ----- -0.594 RESID 16 (A): 1.842 0.040 ----- ----- ----- 0.173 RESID 17 (A): -4.435 0.355 ----- ----- ----- 0.513 RESID 18 (T): -4.843 0.118 ----- ----- ----- -0.007 RESID 19 (C): -0.865 0.541 ----- ----- ----- 0.115 RESID 20 (K): 1.029 0.252 ----- ----- ----- 0.429 RESID 21 (L): -0.691 0.204 ----- ----- ----- 0.628 RESID 22 (R): -2.773 0.032 ----- ----- ----- 0.114 RESID 23 (P): ----- -0.172 ----- ----- ----- ----- RESID 24 (G): 6.962 ----- ----- ----- ----- 0.471 RESID 25 (A): 1.711 0.441 ----- ----- ----- 0.449 RESID 26 (Q): 0.112 -0.193 ----- ----- ----- 0.355 RESID 27 (C): -0.184 -0.135 ----- ----- ----- 0.474 RESID 28 (G): -3.547 ----- ----- ----- ----- 0.297 RESID 29 (E): 1.158 0.244 ----- ----- ----- 0.186 RESID 30 (G): 1.481 ----- ----- ----- ----- 0.153 RESID 31 (L): -1.434 0.217 ----- ----- ----- 0.081 RESID 32 (C): 0.650 0.546 ----- ----- ----- -0.153 RESID 33 (C): -1.504 0.493 ----- ----- ----- -0.405 RESID 34 (E): -0.365 0.071 ----- ----- ----- 1.403 RESID 35 (Q): 4.112 0.039 ----- ----- ----- 0.319 RESID 36 (C): -4.088 0.639 ----- ----- ----- -0.023 RESID 37 (K): 3.113 0.217 ----- ----- ----- 0.213 RESID 38 (F): 0.007 0.646 ----- ----- ----- -0.285 RESID 39 (S): 0.156 -0.099 ----- ----- ----- 0.567 RESID 40 (R): 3.353 -0.417 ----- ----- ----- 0.284 RESID 41 (A): 0.940 -0.733 ----- ----- ----- 0.055 RESID 42 (G): 0.259 ----- ----- ----- ----- -0.533 RESID 43 (K): 2.284 -0.335 ----- ----- ----- 0.119 RESID 44 (I): 0.662 -0.004 ----- ----- ----- 0.079 RESID 45 (C): -2.061 0.474 ----- ----- ----- 0.221 RESID 46 (R): 3.905 -0.134 ----- ----- ----- 0.028 RESID 47 (I): 5.477 -0.320 ----- ----- ----- -0.076 RESID 48 (A): -0.415 -0.364 ----- ----- ----- 0.917 RESID 49 (R): -2.809 -0.151 ----- ----- ----- -0.683 RESID 50 (G): -5.594 ----- ----- ----- ----- -1.065 RESID 51 (D): 2.311 0.018 ----- ----- ----- 1.629 RESID 52 (W): -0.740 -0.457 ----- ----- ----- 1.154 RESID 53 (N): -3.381 -0.062 ----- ----- ----- -0.243 RESID 54 (D): -1.633 0.143 ----- ----- ----- -0.503 RESID 55 (D): 1.742 0.073 ----- ----- ----- 0.222 RESID 56 (R): -3.637 0.813 ----- ----- ----- -0.039 RESID 57 (C): -4.960 0.358 ----- ----- ----- 0.510 RESID 58 (T): -3.650 0.335 ----- ----- ----- 0.970 RESID 59 (G): 2.590 ----- ----- ----- ----- 0.001 RESID 60 (Q): -5.071 0.388 ----- ----- ----- 0.271 RESID 61 (S): -1.678 -0.431 ----- ----- ----- -0.647 RESID 62 (A): -4.384 0.069 ----- ----- ----- -0.152 RESID 63 (D): 0.313 0.117 ----- ----- ----- 0.288 RESID 64 (C): 2.337 0.663 ----- ----- ----- 0.593 RESID 65 (P): ----- -0.373 ----- ----- ----- ----- RESID 66 (R): 1.722 -0.121 ----- ----- ----- 0.112 RESID 67 (N): 6.174 -0.119 ----- ----- ----- 0.313 RESID 68 (P): ----- 0.030 ----- ----- ----- ----- RESID 69 (W): -2.332 -0.120 ----- ----- ----- 0.605 RESID 70 (N): -0.623 0.100 ----- ----- ----- -0.055 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 64 Average Difference: 0.353 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 74 Average Difference: -0.139 +/- 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: 0.521 ppm Count: 64 Average Difference: -0.153 +/- 0.501 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 121.743 -0.592 RESID 2 (K): H 8.253 8.253 8.249 0.004 RESID 3 (E): N 121.214 121.214 119.219 1.995 RESID 3 (E): HA 4.322 4.322 4.399 -0.077 RESID 3 (E): H 8.581 8.581 8.171 0.410 RESID 4 (C): N 119.597 119.597 117.968 1.629 RESID 4 (C): HA 4.975 4.975 4.872 0.103 RESID 4 (C): H 8.028 8.028 7.816 0.212 RESID 5 (D): N 119.597 119.597 125.239 -5.642 RESID 5 (D): HA 4.817 4.817 4.480 0.337 RESID 5 (D): H 8.690 8.690 8.840 -0.150 RESID 6 (C): N 112.573 112.573 114.273 -1.700 RESID 6 (C): HA 4.931 4.931 5.028 -0.097 RESID 6 (C): H 6.888 6.888 7.709 -0.821 RESID 7 (S): N 119.349 119.349 114.580 4.769 RESID 7 (S): HA 4.226 4.226 4.532 -0.306 RESID 7 (S): H 9.584 9.584 8.699 0.885 RESID 8 (S): N 115.557 115.557 118.392 -2.835 RESID 8 (S): HA 5.137 5.137 4.874 0.263 RESID 8 (S): H 7.776 7.776 7.968 -0.192 RESID 9 (P): HA 4.559 4.559 4.485 0.074 RESID 10 (E): N 116.738 116.738 118.680 -1.942 RESID 10 (E): HA 4.294 4.294 4.401 -0.107 RESID 10 (E): H 8.165 8.165 8.056 0.109 RESID 11 (N): N 120.592 120.592 118.636 1.956 RESID 11 (N): HA 4.794 4.794 4.953 -0.159 RESID 11 (N): H 7.175 7.175 7.994 -0.819 RESID 12 (P): HA 4.704 4.704 4.656 0.048 RESID 13 (C): N 117.795 117.795 116.894 0.901 RESID 13 (C): HA 4.648 4.648 4.699 -0.051 RESID 13 (C): H 8.847 8.847 9.244 -0.397 RESID 14 (C): N 112.262 112.262 118.184 -5.922 RESID 14 (C): HA 5.056 5.056 5.035 0.021 RESID 14 (C): H 7.448 7.448 7.500 -0.052 RESID 15 (D): N 121.027 121.027 124.703 -3.676 RESID 15 (D): HA 4.570 4.570 4.523 0.047 RESID 15 (D): H 8.130 8.130 8.914 -0.784 RESID 16 (A): N 130.920 130.920 129.317 1.603 RESID 16 (A): HA 4.148 4.148 4.030 0.118 RESID 16 (A): H 8.915 8.915 8.665 0.250 RESID 17 (A): N 117.732 117.732 121.609 -3.877 RESID 17 (A): HA 4.361 4.361 4.146 0.215 RESID 17 (A): H 8.588 8.588 8.179 0.409 RESID 18 (T): N 105.299 105.299 113.348 -8.049 RESID 18 (T): HA 4.445 4.445 4.372 0.073 RESID 18 (T): H 7.660 7.660 8.027 -0.367 RESID 19 (C): N 119.038 119.038 115.887 3.151 RESID 19 (C): HA 4.642 4.642 4.191 0.451 RESID 19 (C): H 8.520 8.520 7.605 0.915 RESID 20 (K): N 118.354 118.354 117.732 0.622 RESID 20 (K): HA 4.945 4.945 4.648 0.297 RESID 20 (K): H 7.878 7.878 7.376 0.502 RESID 21 (L): N 120.405 120.405 121.747 -1.342 RESID 21 (L): HA 4.285 4.285 4.604 -0.319 RESID 21 (L): H 9.127 9.127 8.653 0.474 RESID 22 (R): N 122.457 122.457 125.693 -3.236 RESID 22 (R): HA 4.448 4.448 4.344 0.104 RESID 22 (R): H 8.403 8.403 8.155 0.247 RESID 23 (P): HA 4.389 4.389 4.512 -0.123 RESID 24 (G): N 113.629 113.629 107.098 6.531 RESID 24 (G): H 8.752 8.752 8.525 0.227 RESID 25 (A): N 123.389 123.389 123.566 -0.177 RESID 25 (A): HA 4.540 4.540 4.839 -0.299 RESID 25 (A): H 7.857 7.857 7.672 0.185 RESID 26 (Q): N 117.396 117.396 120.740 -3.344 RESID 26 (Q): HA 4.113 4.113 4.032 0.081 RESID 26 (Q): H 8.745 8.745 8.245 0.500 RESID 27 (C): N 113.256 113.256 115.747 -2.491 RESID 27 (C): HA 4.555 4.555 4.993 -0.438 RESID 27 (C): H 7.721 7.721 7.176 0.545 RESID 28 (G): N 104.864 104.864 108.634 -3.770 RESID 28 (G): H 9.086 9.086 8.534 0.552 RESID 29 (E): N 118.034 118.034 117.257 0.777 RESID 29 (E): HA 4.782 4.782 4.463 0.319 RESID 29 (E): H 7.762 7.762 7.590 0.172 RESID 30 (G): N 108.470 108.470 107.800 0.670 RESID 30 (G): H 8.315 8.315 7.967 0.348 RESID 31 (L): N 120.903 120.903 120.914 -0.011 RESID 31 (L): HA 4.354 4.354 4.354 -0.000 RESID 31 (L): H 8.895 8.895 8.248 0.647 RESID 32 (C): N 114.873 114.873 119.841 -4.968 RESID 32 (C): HA 5.108 5.108 4.638 0.470 RESID 32 (C): H 8.376 8.376 8.646 -0.270 RESID 33 (C): N 121.151 121.151 121.534 -0.383 RESID 33 (C): HA 5.291 5.291 5.433 -0.142 RESID 33 (C): H 7.291 7.291 8.249 -0.958 RESID 34 (E): N 128.487 128.487 125.235 3.252 RESID 34 (E): HA 4.682 4.682 4.429 0.253 RESID 34 (E): H 9.652 9.652 8.335 1.317 RESID 35 (Q): N 125.441 125.441 123.232 2.209 RESID 35 (Q): HA 3.999 3.999 3.945 0.054 RESID 35 (Q): H 9.373 9.373 9.125 0.248 RESID 36 (C): N 105.424 105.424 114.171 -8.747 RESID 36 (C): HA 4.801 4.801 4.115 0.686 RESID 36 (C): H 8.410 8.410 8.375 0.035 RESID 37 (K): N 120.965 120.965 117.825 3.140 RESID 37 (K): HA 4.703 4.703 4.573 0.130 RESID 37 (K): H 7.939 7.939 7.487 0.452 RESID 38 (F): N 119.722 119.722 120.353 -0.631 RESID 38 (F): HA 5.141 5.141 4.669 0.472 RESID 38 (F): H 8.192 8.192 8.619 -0.427 RESID 39 (S): N 121.524 121.524 120.558 0.966 RESID 39 (S): HA 4.274 4.274 4.552 -0.278 RESID 39 (S): H 8.963 8.963 8.611 0.352 RESID 40 (R): N 121.711 121.711 118.794 2.917 RESID 40 (R): HA 4.101 4.101 4.480 -0.379 RESID 40 (R): H 8.485 8.485 8.194 0.291 RESID 41 (A): N 123.576 123.576 123.770 -0.194 RESID 41 (A): HA 3.724 3.724 4.300 -0.576 RESID 41 (A): H 8.417 8.417 8.306 0.111 RESID 42 (G): N 110.397 110.397 106.643 3.754 RESID 42 (G): H 8.520 8.520 8.451 0.069 RESID 43 (K): N 122.643 122.643 119.871 2.772 RESID 43 (K): HA 4.149 4.149 4.538 -0.389 RESID 43 (K): H 7.441 7.441 7.332 0.109 RESID 44 (I): N 128.798 128.798 128.376 0.422 RESID 44 (I): HA 4.122 4.122 4.245 -0.123 RESID 44 (I): H 8.793 8.793 8.586 0.207 RESID 45 (C): N 123.700 123.700 124.602 -0.902 RESID 45 (C): HA 5.172 5.172 4.250 0.922 RESID 45 (C): H 9.325 9.325 8.597 0.728 RESID 46 (R): N 123.265 123.265 118.718 4.547 RESID 46 (R): HA 4.442 4.442 4.502 -0.060 RESID 46 (R): H 7.475 7.475 7.517 -0.042 RESID 47 (I): N 127.244 127.244 124.813 2.431 RESID 47 (I): HA 4.254 4.254 4.022 0.232 RESID 47 (I): H 8.417 8.417 8.672 -0.255 RESID 48 (A): N 130.660 130.660 131.003 -0.343 RESID 48 (A): HA 4.245 4.245 4.786 -0.541 RESID 48 (A): H 9.322 9.322 8.451 0.871 RESID 49 (R): N 120.352 120.352 126.238 -5.886 RESID 49 (R): HA 4.407 4.407 4.419 -0.012 RESID 49 (R): H 8.150 8.150 8.648 -0.498 RESID 50 (G): N 108.819 108.819 111.350 -2.531 RESID 50 (G): H 7.329 7.329 8.109 -0.780 RESID 51 (D): N 121.337 121.337 117.245 4.092 RESID 51 (D): HA 4.561 4.561 4.351 0.210 RESID 51 (D): H 8.090 8.090 6.977 1.113 RESID 52 (W): N 119.227 119.227 120.799 -1.572 RESID 52 (W): HA 4.640 4.640 4.272 0.368 RESID 52 (W): H 7.812 7.812 7.174 0.638 RESID 53 (N): N 116.695 116.695 119.413 -2.718 RESID 53 (N): HA 4.750 4.750 4.690 0.060 RESID 53 (N): H 8.310 8.310 8.171 0.139 RESID 54 (D): N 119.908 119.908 118.255 1.653 RESID 54 (D): HA 4.819 4.819 4.467 0.352 RESID 54 (D): H 8.090 8.090 8.428 -0.338 RESID 55 (D): N 121.524 121.524 124.143 -2.619 RESID 55 (D): HA 5.023 5.023 4.650 0.373 RESID 55 (D): H 8.520 8.520 8.268 0.252 RESID 56 (R): N 119.970 119.970 123.413 -3.443 RESID 56 (R): HA 5.291 5.291 4.662 0.629 RESID 56 (R): H 8.533 8.533 8.086 0.447 RESID 57 (C): N 119.286 119.286 119.864 -0.578 RESID 57 (C): HA 4.856 4.856 4.773 0.083 RESID 57 (C): H 9.222 9.222 8.554 0.668 RESID 58 (T): N 113.194 113.194 115.396 -2.202 RESID 58 (T): HA 4.442 4.442 4.211 0.231 RESID 58 (T): H 10.048 10.048 9.022 1.026 RESID 59 (G): N 111.765 111.765 110.067 1.698 RESID 59 (G): H 8.458 8.458 8.455 0.003 RESID 60 (Q): N 114.377 114.377 121.016 -6.639 RESID 60 (Q): HA 4.298 4.298 3.653 0.645 RESID 60 (Q): H 7.857 7.857 7.700 0.157 RESID 61 (S): N 110.770 110.770 113.242 -2.472 RESID 61 (S): HA 3.880 3.880 4.495 -0.615 RESID 61 (S): H 6.540 6.540 7.553 -1.013 RESID 62 (A): N 125.565 125.565 126.269 -0.704 RESID 62 (A): HA 4.435 4.435 4.565 -0.130 RESID 62 (A): H 8.936 8.936 8.916 0.020 RESID 63 (D): N 117.546 117.546 117.434 0.112 RESID 63 (D): HA 4.895 4.895 4.684 0.211 RESID 63 (D): H 8.117 8.117 8.088 0.029 RESID 64 (C): N 121.338 121.338 121.608 -0.270 RESID 64 (C): HA 5.441 5.441 4.733 0.708 RESID 64 (C): H 8.868 8.868 8.489 0.379 RESID 65 (P): HA 4.361 4.361 4.400 -0.039 RESID 66 (R): N 119.930 119.930 116.954 2.976 RESID 66 (R): HA 4.386 4.386 4.564 -0.178 RESID 66 (R): H 8.232 8.232 7.339 0.893 RESID 67 (N): N 124.642 124.642 119.198 5.444 RESID 67 (N): HA 4.784 4.784 5.387 -0.603 RESID 67 (N): H 8.887 8.887 8.055 0.832 RESID 68 (P): HA 4.313 4.313 4.021 0.292 RESID 69 (W): N 118.875 118.875 118.576 0.299 RESID 69 (W): HA 4.554 4.554 4.161 0.393 RESID 69 (W): H 7.941 7.941 6.524 1.417 RESID 70 (N): N 119.579 119.579 115.402 4.177 RESID 70 (N): HA 4.707 4.707 4.516 0.191 RESID 70 (N): H 7.866 7.866 7.971 -0.105 N HA C CA CB H RESID 3 (E): 1.995 -0.077 ----- ----- ----- 0.410 RESID 4 (C): 1.629 0.103 ----- ----- ----- 0.212 RESID 5 (D): -5.642 0.337 ----- ----- ----- -0.150 RESID 6 (C): -1.700 -0.097 ----- ----- ----- -0.821 RESID 7 (S): 4.769 -0.306 ----- ----- ----- 0.885 RESID 8 (S): -2.835 0.263 ----- ----- ----- -0.192 RESID 9 (P): ----- 0.074 ----- ----- ----- ----- RESID 10 (E): -1.942 -0.107 ----- ----- ----- 0.109 RESID 11 (N): 1.956 -0.159 ----- ----- ----- -0.819 RESID 12 (P): ----- 0.048 ----- ----- ----- ----- RESID 13 (C): 0.901 -0.051 ----- ----- ----- -0.397 RESID 14 (C): -5.922 0.021 ----- ----- ----- -0.052 RESID 15 (D): -3.676 0.047 ----- ----- ----- -0.784 RESID 16 (A): 1.603 0.118 ----- ----- ----- 0.250 RESID 17 (A): -3.877 0.215 ----- ----- ----- 0.409 RESID 18 (T): -8.049 0.073 ----- ----- ----- -0.367 RESID 19 (C): 3.151 0.451 ----- ----- ----- 0.915 RESID 20 (K): 0.622 0.297 ----- ----- ----- 0.502 RESID 21 (L): -1.342 -0.319 ----- ----- ----- 0.474 RESID 22 (R): -3.236 0.104 ----- ----- ----- 0.247 RESID 23 (P): ----- -0.123 ----- ----- ----- ----- RESID 24 (G): 6.531 ----- ----- ----- ----- 0.227 RESID 25 (A): -0.177 -0.299 ----- ----- ----- 0.185 RESID 26 (Q): -3.344 0.081 ----- ----- ----- 0.500 RESID 27 (C): -2.491 -0.438 ----- ----- ----- 0.545 RESID 28 (G): -3.770 ----- ----- ----- ----- 0.552 RESID 29 (E): 0.777 0.319 ----- ----- ----- 0.172 RESID 30 (G): 0.670 ----- ----- ----- ----- 0.348 RESID 31 (L): -0.011 -0.000 ----- ----- ----- 0.647 RESID 32 (C): -4.968 0.470 ----- ----- ----- -0.270 RESID 33 (C): -0.383 -0.142 ----- ----- ----- -0.958 RESID 34 (E): 3.252 0.253 ----- ----- ----- 1.317 RESID 35 (Q): 2.209 0.054 ----- ----- ----- 0.248 RESID 36 (C): -8.747 0.686 ----- ----- ----- 0.035 RESID 37 (K): 3.140 0.130 ----- ----- ----- 0.452 RESID 38 (F): -0.631 0.472 ----- ----- ----- -0.427 RESID 39 (S): 0.966 -0.278 ----- ----- ----- 0.352 RESID 40 (R): 2.917 -0.379 ----- ----- ----- 0.291 RESID 41 (A): -0.194 -0.576 ----- ----- ----- 0.111 RESID 42 (G): 3.754 ----- ----- ----- ----- 0.069 RESID 43 (K): 2.772 -0.389 ----- ----- ----- 0.109 RESID 44 (I): 0.422 -0.123 ----- ----- ----- 0.207 RESID 45 (C): -0.902 0.922 ----- ----- ----- 0.728 RESID 46 (R): 4.547 -0.060 ----- ----- ----- -0.042 RESID 47 (I): 2.431 0.232 ----- ----- ----- -0.255 RESID 48 (A): -0.343 -0.541 ----- ----- ----- 0.871 RESID 49 (R): -5.886 -0.012 ----- ----- ----- -0.498 RESID 50 (G): -2.531 ----- ----- ----- ----- -0.780 RESID 51 (D): 4.092 0.210 ----- ----- ----- 1.113 RESID 52 (W): -1.572 0.368 ----- ----- ----- 0.638 RESID 53 (N): -2.718 0.060 ----- ----- ----- 0.139 RESID 54 (D): 1.653 0.352 ----- ----- ----- -0.338 RESID 55 (D): -2.619 0.373 ----- ----- ----- 0.252 RESID 56 (R): -3.443 0.629 ----- ----- ----- 0.447 RESID 57 (C): -0.578 0.083 ----- ----- ----- 0.668 RESID 58 (T): -2.202 0.231 ----- ----- ----- 1.026 RESID 59 (G): 1.698 ----- ----- ----- ----- 0.003 RESID 60 (Q): -6.639 0.645 ----- ----- ----- 0.157 RESID 61 (S): -2.472 -0.615 ----- ----- ----- -1.013 RESID 62 (A): -0.704 -0.130 ----- ----- ----- 0.020 RESID 63 (D): 0.112 0.211 ----- ----- ----- 0.029 RESID 64 (C): -0.270 0.708 ----- ----- ----- 0.379 RESID 65 (P): ----- -0.039 ----- ----- ----- ----- RESID 66 (R): 2.976 -0.178 ----- ----- ----- 0.893 RESID 67 (N): 5.444 -0.603 ----- ----- ----- 0.832 RESID 68 (P): ----- 0.292 ----- ----- ----- ----- RESID 69 (W): 0.299 0.393 ----- ----- ----- 1.417 RESID 70 (N): 4.177 0.191 ----- ----- ----- -0.105 DATA CS_STAT_INFO N RMS: 3.307 ppm Count: 64 Average Difference: 0.390 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 74 Average Difference: -0.127 +/- 0.379 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: 0.564 ppm Count: 64 Average Difference: -0.189 +/- 0.535 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.901 0.250 RESID 2 (K): H 8.253 8.253 8.281 -0.028 RESID 3 (E): N 121.214 121.214 117.331 3.883 RESID 3 (E): HA 4.322 4.322 4.443 -0.121 RESID 3 (E): H 8.581 8.581 7.993 0.588 RESID 4 (C): N 119.597 119.597 118.446 1.151 RESID 4 (C): HA 4.975 4.975 4.821 0.154 RESID 4 (C): H 8.028 8.028 7.843 0.185 RESID 5 (D): N 119.597 119.597 123.858 -4.261 RESID 5 (D): HA 4.817 4.817 4.615 0.202 RESID 5 (D): H 8.690 8.690 8.913 -0.223 RESID 6 (C): N 112.573 112.573 112.493 0.080 RESID 6 (C): HA 4.931 4.931 4.815 0.116 RESID 6 (C): H 6.888 6.888 7.558 -0.670 RESID 7 (S): N 119.349 119.349 115.039 4.310 RESID 7 (S): HA 4.226 4.226 4.539 -0.313 RESID 7 (S): H 9.584 9.584 8.933 0.651 RESID 8 (S): N 115.557 115.557 119.276 -3.719 RESID 8 (S): HA 5.137 5.137 4.815 0.322 RESID 8 (S): H 7.776 7.776 7.966 -0.190 RESID 9 (P): HA 4.559 4.559 4.482 0.076 RESID 10 (E): N 116.738 116.738 117.105 -0.367 RESID 10 (E): HA 4.294 4.294 4.422 -0.128 RESID 10 (E): H 8.165 8.165 7.965 0.200 RESID 11 (N): N 120.592 120.592 119.465 1.127 RESID 11 (N): HA 4.794 4.794 4.999 -0.205 RESID 11 (N): H 7.175 7.175 7.519 -0.344 RESID 12 (P): HA 4.704 4.704 4.471 0.233 RESID 13 (C): N 117.795 117.795 114.459 3.336 RESID 13 (C): HA 4.648 4.648 4.324 0.324 RESID 13 (C): H 8.847 8.847 8.538 0.309 RESID 14 (C): N 112.262 112.262 116.265 -4.003 RESID 14 (C): HA 5.056 5.056 4.998 0.058 RESID 14 (C): H 7.448 7.448 7.557 -0.109 RESID 15 (D): N 121.027 121.027 124.175 -3.148 RESID 15 (D): HA 4.570 4.570 4.518 0.052 RESID 15 (D): H 8.130 8.130 8.908 -0.778 RESID 16 (A): N 130.920 130.920 128.667 2.253 RESID 16 (A): HA 4.148 4.148 4.103 0.045 RESID 16 (A): H 8.915 8.915 8.614 0.301 RESID 17 (A): N 117.732 117.732 121.680 -3.948 RESID 17 (A): HA 4.361 4.361 4.073 0.288 RESID 17 (A): H 8.588 8.588 8.385 0.203 RESID 18 (T): N 105.299 105.299 108.440 -3.141 RESID 18 (T): HA 4.445 4.445 4.316 0.129 RESID 18 (T): H 7.660 7.660 7.856 -0.196 RESID 19 (C): N 119.038 119.038 116.597 2.441 RESID 19 (C): HA 4.642 4.642 4.204 0.438 RESID 19 (C): H 8.520 8.520 7.703 0.817 RESID 20 (K): N 118.354 118.354 117.422 0.932 RESID 20 (K): HA 4.945 4.945 4.561 0.384 RESID 20 (K): H 7.878 7.878 7.320 0.558 RESID 21 (L): N 120.405 120.405 122.104 -1.699 RESID 21 (L): HA 4.285 4.285 4.497 -0.212 RESID 21 (L): H 9.127 9.127 8.651 0.476 RESID 22 (R): N 122.457 122.457 126.664 -4.207 RESID 22 (R): HA 4.448 4.448 4.402 0.046 RESID 22 (R): H 8.403 8.403 8.031 0.372 RESID 23 (P): HA 4.389 4.389 4.518 -0.129 RESID 24 (G): N 113.629 113.629 107.265 6.364 RESID 24 (G): H 8.752 8.752 8.481 0.271 RESID 25 (A): N 123.389 123.389 124.012 -0.623 RESID 25 (A): HA 4.540 4.540 4.485 0.055 RESID 25 (A): H 7.857 7.857 8.149 -0.292 RESID 26 (Q): N 117.396 117.396 117.445 -0.049 RESID 26 (Q): HA 4.113 4.113 4.174 -0.061 RESID 26 (Q): H 8.745 8.745 8.492 0.253 RESID 27 (C): N 113.256 113.256 115.852 -2.596 RESID 27 (C): HA 4.555 4.555 4.838 -0.283 RESID 27 (C): H 7.721 7.721 7.112 0.609 RESID 28 (G): N 104.864 104.864 107.602 -2.738 RESID 28 (G): H 9.086 9.086 8.609 0.477 RESID 29 (E): N 118.034 118.034 117.618 0.416 RESID 29 (E): HA 4.782 4.782 4.497 0.285 RESID 29 (E): H 7.762 7.762 7.735 0.027 RESID 30 (G): N 108.470 108.470 107.749 0.721 RESID 30 (G): H 8.315 8.315 8.406 -0.091 RESID 31 (L): N 120.903 120.903 121.833 -0.930 RESID 31 (L): HA 4.354 4.354 4.087 0.267 RESID 31 (L): H 8.895 8.895 8.538 0.357 RESID 32 (C): N 114.873 114.873 117.810 -2.937 RESID 32 (C): HA 5.108 5.108 4.632 0.476 RESID 32 (C): H 8.376 8.376 8.628 -0.252 RESID 33 (C): N 121.151 121.151 121.912 -0.761 RESID 33 (C): HA 5.291 5.291 5.453 -0.162 RESID 33 (C): H 7.291 7.291 8.303 -1.012 RESID 34 (E): N 128.487 128.487 124.830 3.657 RESID 34 (E): HA 4.682 4.682 4.506 0.176 RESID 34 (E): H 9.652 9.652 8.378 1.274 RESID 35 (Q): N 125.441 125.441 121.720 3.721 RESID 35 (Q): HA 3.999 3.999 3.997 0.002 RESID 35 (Q): H 9.373 9.373 9.033 0.340 RESID 36 (C): N 105.424 105.424 112.167 -6.743 RESID 36 (C): HA 4.801 4.801 4.182 0.619 RESID 36 (C): H 8.410 8.410 8.307 0.103 RESID 37 (K): N 120.965 120.965 117.165 3.800 RESID 37 (K): HA 4.703 4.703 4.682 0.021 RESID 37 (K): H 7.939 7.939 6.948 0.991 RESID 38 (F): N 119.722 119.722 120.800 -1.078 RESID 38 (F): HA 5.141 5.141 5.141 -0.000 RESID 38 (F): H 8.192 8.192 8.198 -0.006 RESID 39 (S): N 121.524 121.524 120.819 0.705 RESID 39 (S): HA 4.274 4.274 4.345 -0.071 RESID 39 (S): H 8.963 8.963 9.000 -0.037 RESID 40 (R): N 121.711 121.711 119.325 2.386 RESID 40 (R): HA 4.101 4.101 4.331 -0.230 RESID 40 (R): H 8.485 8.485 8.352 0.133 RESID 41 (A): N 123.576 123.576 121.257 2.319 RESID 41 (A): HA 3.724 3.724 4.491 -0.767 RESID 41 (A): H 8.417 8.417 8.034 0.383 RESID 42 (G): N 110.397 110.397 108.544 1.853 RESID 42 (G): H 8.520 8.520 8.913 -0.393 RESID 43 (K): N 122.643 122.643 120.204 2.439 RESID 43 (K): HA 4.149 4.149 4.543 -0.394 RESID 43 (K): H 7.441 7.441 7.330 0.111 RESID 44 (I): N 128.798 128.798 128.037 0.761 RESID 44 (I): HA 4.122 4.122 4.294 -0.172 RESID 44 (I): H 8.793 8.793 8.754 0.039 RESID 45 (C): N 123.700 123.700 123.825 -0.125 RESID 45 (C): HA 5.172 5.172 4.729 0.443 RESID 45 (C): H 9.325 9.325 8.536 0.789 RESID 46 (R): N 123.265 123.265 119.066 4.199 RESID 46 (R): HA 4.442 4.442 4.634 -0.192 RESID 46 (R): H 7.475 7.475 7.472 0.003 RESID 47 (I): N 127.244 127.244 120.532 6.712 RESID 47 (I): HA 4.254 4.254 4.372 -0.118 RESID 47 (I): H 8.417 8.417 8.569 -0.152 RESID 48 (A): N 130.660 130.660 128.084 2.576 RESID 48 (A): HA 4.245 4.245 4.698 -0.453 RESID 48 (A): H 9.322 9.322 8.414 0.908 RESID 49 (R): N 120.352 120.352 125.840 -5.488 RESID 49 (R): HA 4.407 4.407 4.262 0.145 RESID 49 (R): H 8.150 8.150 8.936 -0.786 RESID 50 (G): N 108.819 108.819 113.210 -4.391 RESID 50 (G): H 7.329 7.329 7.996 -0.667 RESID 51 (D): N 121.337 121.337 120.052 1.285 RESID 51 (D): HA 4.561 4.561 4.526 0.035 RESID 51 (D): H 8.090 8.090 6.330 1.760 RESID 52 (W): N 119.227 119.227 119.753 -0.526 RESID 52 (W): HA 4.640 4.640 5.043 -0.403 RESID 52 (W): H 7.812 7.812 6.846 0.966 RESID 53 (N): N 116.695 116.695 120.895 -4.200 RESID 53 (N): HA 4.750 4.750 4.734 0.016 RESID 53 (N): H 8.310 8.310 8.596 -0.286 RESID 54 (D): N 119.908 119.908 121.751 -1.843 RESID 54 (D): HA 4.819 4.819 4.659 0.160 RESID 54 (D): H 8.090 8.090 8.442 -0.352 RESID 55 (D): N 121.524 121.524 119.864 1.660 RESID 55 (D): HA 5.023 5.023 4.700 0.323 RESID 55 (D): H 8.520 8.520 8.709 -0.189 RESID 56 (R): N 119.970 119.970 123.627 -3.657 RESID 56 (R): HA 5.291 5.291 4.912 0.379 RESID 56 (R): H 8.533 8.533 8.613 -0.080 RESID 57 (C): N 119.286 119.286 122.912 -3.626 RESID 57 (C): HA 4.856 4.856 4.349 0.507 RESID 57 (C): H 9.222 9.222 9.069 0.153 RESID 58 (T): N 113.194 113.194 116.821 -3.627 RESID 58 (T): HA 4.442 4.442 4.299 0.143 RESID 58 (T): H 10.048 10.048 8.995 1.053 RESID 59 (G): N 111.765 111.765 109.510 2.255 RESID 59 (G): H 8.458 8.458 8.204 0.254 RESID 60 (Q): N 114.377 114.377 117.254 -2.877 RESID 60 (Q): HA 4.298 4.298 4.235 0.063 RESID 60 (Q): H 7.857 7.857 8.351 -0.494 RESID 61 (S): N 110.770 110.770 116.142 -5.372 RESID 61 (S): HA 3.880 3.880 4.039 -0.159 RESID 61 (S): H 6.540 6.540 7.821 -1.281 RESID 62 (A): N 125.565 125.565 124.677 0.888 RESID 62 (A): HA 4.435 4.435 4.596 -0.161 RESID 62 (A): H 8.936 8.936 8.503 0.433 RESID 63 (D): N 117.546 117.546 117.093 0.453 RESID 63 (D): HA 4.895 4.895 4.648 0.247 RESID 63 (D): H 8.117 8.117 8.179 -0.062 RESID 64 (C): N 121.338 121.338 119.915 1.423 RESID 64 (C): HA 5.441 5.441 4.857 0.584 RESID 64 (C): H 8.868 8.868 8.375 0.493 RESID 65 (P): HA 4.361 4.361 4.511 -0.150 RESID 66 (R): N 119.930 119.930 121.694 -1.764 RESID 66 (R): HA 4.386 4.386 4.798 -0.411 RESID 66 (R): H 8.232 8.232 8.294 -0.062 RESID 67 (N): N 124.642 124.642 118.551 6.091 RESID 67 (N): HA 4.784 4.784 4.835 -0.051 RESID 67 (N): H 8.887 8.887 8.514 0.373 RESID 68 (P): HA 4.313 4.313 4.143 0.170 RESID 69 (W): N 118.875 118.875 116.915 1.960 RESID 69 (W): HA 4.554 4.554 4.577 -0.023 RESID 69 (W): H 7.941 7.941 7.156 0.785 RESID 70 (N): N 119.579 119.579 117.491 2.088 RESID 70 (N): HA 4.707 4.707 4.556 0.151 RESID 70 (N): H 7.866 7.866 7.251 0.615 N HA C CA CB H RESID 3 (E): 3.883 -0.121 ----- ----- ----- 0.588 RESID 4 (C): 1.151 0.154 ----- ----- ----- 0.185 RESID 5 (D): -4.261 0.202 ----- ----- ----- -0.223 RESID 6 (C): 0.080 0.116 ----- ----- ----- -0.670 RESID 7 (S): 4.310 -0.313 ----- ----- ----- 0.651 RESID 8 (S): -3.719 0.322 ----- ----- ----- -0.190 RESID 9 (P): ----- 0.076 ----- ----- ----- ----- RESID 10 (E): -0.367 -0.128 ----- ----- ----- 0.200 RESID 11 (N): 1.127 -0.205 ----- ----- ----- -0.344 RESID 12 (P): ----- 0.233 ----- ----- ----- ----- RESID 13 (C): 3.336 0.324 ----- ----- ----- 0.309 RESID 14 (C): -4.003 0.058 ----- ----- ----- -0.109 RESID 15 (D): -3.148 0.052 ----- ----- ----- -0.778 RESID 16 (A): 2.253 0.045 ----- ----- ----- 0.301 RESID 17 (A): -3.948 0.288 ----- ----- ----- 0.203 RESID 18 (T): -3.141 0.129 ----- ----- ----- -0.196 RESID 19 (C): 2.441 0.438 ----- ----- ----- 0.817 RESID 20 (K): 0.932 0.384 ----- ----- ----- 0.558 RESID 21 (L): -1.699 -0.212 ----- ----- ----- 0.476 RESID 22 (R): -4.207 0.046 ----- ----- ----- 0.372 RESID 23 (P): ----- -0.129 ----- ----- ----- ----- RESID 24 (G): 6.364 ----- ----- ----- ----- 0.271 RESID 25 (A): -0.623 0.055 ----- ----- ----- -0.292 RESID 26 (Q): -0.049 -0.061 ----- ----- ----- 0.253 RESID 27 (C): -2.596 -0.283 ----- ----- ----- 0.609 RESID 28 (G): -2.738 ----- ----- ----- ----- 0.477 RESID 29 (E): 0.416 0.285 ----- ----- ----- 0.027 RESID 30 (G): 0.721 ----- ----- ----- ----- -0.091 RESID 31 (L): -0.930 0.267 ----- ----- ----- 0.357 RESID 32 (C): -2.937 0.476 ----- ----- ----- -0.252 RESID 33 (C): -0.761 -0.162 ----- ----- ----- -1.012 RESID 34 (E): 3.657 0.176 ----- ----- ----- 1.274 RESID 35 (Q): 3.721 0.002 ----- ----- ----- 0.340 RESID 36 (C): -6.743 0.619 ----- ----- ----- 0.103 RESID 37 (K): 3.800 0.021 ----- ----- ----- 0.991 RESID 38 (F): -1.078 -0.000 ----- ----- ----- -0.006 RESID 39 (S): 0.705 -0.071 ----- ----- ----- -0.037 RESID 40 (R): 2.386 -0.230 ----- ----- ----- 0.133 RESID 41 (A): 2.319 -0.767 ----- ----- ----- 0.383 RESID 42 (G): 1.853 ----- ----- ----- ----- -0.393 RESID 43 (K): 2.439 -0.394 ----- ----- ----- 0.111 RESID 44 (I): 0.761 -0.172 ----- ----- ----- 0.039 RESID 45 (C): -0.125 0.443 ----- ----- ----- 0.789 RESID 46 (R): 4.199 -0.192 ----- ----- ----- 0.003 RESID 47 (I): 6.712 -0.118 ----- ----- ----- -0.152 RESID 48 (A): 2.576 -0.453 ----- ----- ----- 0.908 RESID 49 (R): -5.488 0.145 ----- ----- ----- -0.786 RESID 50 (G): -4.391 ----- ----- ----- ----- -0.667 RESID 51 (D): 1.285 0.035 ----- ----- ----- 1.760 RESID 52 (W): -0.526 -0.403 ----- ----- ----- 0.966 RESID 53 (N): -4.200 0.016 ----- ----- ----- -0.286 RESID 54 (D): -1.843 0.160 ----- ----- ----- -0.352 RESID 55 (D): 1.660 0.323 ----- ----- ----- -0.189 RESID 56 (R): -3.657 0.379 ----- ----- ----- -0.080 RESID 57 (C): -3.626 0.507 ----- ----- ----- 0.153 RESID 58 (T): -3.627 0.143 ----- ----- ----- 1.053 RESID 59 (G): 2.255 ----- ----- ----- ----- 0.254 RESID 60 (Q): -2.877 0.063 ----- ----- ----- -0.494 RESID 61 (S): -5.372 -0.159 ----- ----- ----- -1.281 RESID 62 (A): 0.888 -0.161 ----- ----- ----- 0.433 RESID 63 (D): 0.453 0.247 ----- ----- ----- -0.062 RESID 64 (C): 1.423 0.584 ----- ----- ----- 0.493 RESID 65 (P): ----- -0.150 ----- ----- ----- ----- RESID 66 (R): -1.764 -0.411 ----- ----- ----- -0.062 RESID 67 (N): 6.091 -0.051 ----- ----- ----- 0.373 RESID 68 (P): ----- 0.170 ----- ----- ----- ----- RESID 69 (W): 1.960 -0.023 ----- ----- ----- 0.785 RESID 70 (N): 2.088 0.151 ----- ----- ----- 0.615 DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 64 Average Difference: 0.062 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 74 Average Difference: -0.092 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 64 Average Difference: -0.150 +/- 0.547 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.202 -1.051 RESID 2 (K): H 8.253 8.253 8.296 -0.043 RESID 3 (E): N 121.214 121.214 119.113 2.101 RESID 3 (E): HA 4.322 4.322 4.323 -0.001 RESID 3 (E): H 8.581 8.581 8.385 0.196 RESID 4 (C): N 119.597 119.597 118.661 0.936 RESID 4 (C): HA 4.975 4.975 4.632 0.343 RESID 4 (C): H 8.028 8.028 7.825 0.203 RESID 5 (D): N 119.597 119.597 123.768 -4.171 RESID 5 (D): HA 4.817 4.817 4.594 0.223 RESID 5 (D): H 8.690 8.690 8.774 -0.084 RESID 6 (C): N 112.573 112.573 112.567 0.006 RESID 6 (C): HA 4.931 4.931 5.111 -0.180 RESID 6 (C): H 6.888 6.888 7.985 -1.097 RESID 7 (S): N 119.349 119.349 115.261 4.088 RESID 7 (S): HA 4.226 4.226 4.531 -0.305 RESID 7 (S): H 9.584 9.584 8.751 0.833 RESID 8 (S): N 115.557 115.557 118.596 -3.039 RESID 8 (S): HA 5.137 5.137 4.856 0.281 RESID 8 (S): H 7.776 7.776 7.916 -0.140 RESID 9 (P): HA 4.559 4.559 4.489 0.070 RESID 10 (E): N 116.738 116.738 116.615 0.123 RESID 10 (E): HA 4.294 4.294 4.306 -0.012 RESID 10 (E): H 8.165 8.165 8.321 -0.156 RESID 11 (N): N 120.592 120.592 120.308 0.284 RESID 11 (N): HA 4.794 4.794 4.856 -0.062 RESID 11 (N): H 7.175 7.175 7.433 -0.258 RESID 12 (P): HA 4.704 4.704 4.512 0.192 RESID 13 (C): N 117.795 117.795 116.820 0.975 RESID 13 (C): HA 4.648 4.648 4.578 0.070 RESID 13 (C): H 8.847 8.847 7.928 0.919 RESID 14 (C): N 112.262 112.262 117.456 -5.194 RESID 14 (C): HA 5.056 5.056 5.108 -0.052 RESID 14 (C): H 7.448 7.448 7.527 -0.079 RESID 15 (D): N 121.027 121.027 124.691 -3.664 RESID 15 (D): HA 4.570 4.570 4.442 0.128 RESID 15 (D): H 8.130 8.130 8.676 -0.546 RESID 16 (A): N 130.920 130.920 129.686 1.234 RESID 16 (A): HA 4.148 4.148 4.021 0.127 RESID 16 (A): H 8.915 8.915 8.680 0.235 RESID 17 (A): N 117.732 117.732 121.989 -4.257 RESID 17 (A): HA 4.361 4.361 4.050 0.311 RESID 17 (A): H 8.588 8.588 8.105 0.483 RESID 18 (T): N 105.299 105.299 109.362 -4.063 RESID 18 (T): HA 4.445 4.445 4.250 0.195 RESID 18 (T): H 7.660 7.660 7.910 -0.250 RESID 19 (C): N 119.038 119.038 115.417 3.621 RESID 19 (C): HA 4.642 4.642 4.118 0.524 RESID 19 (C): H 8.520 8.520 7.668 0.852 RESID 20 (K): N 118.354 118.354 117.837 0.517 RESID 20 (K): HA 4.945 4.945 4.686 0.259 RESID 20 (K): H 7.878 7.878 7.319 0.559 RESID 21 (L): N 120.405 120.405 120.730 -0.325 RESID 21 (L): HA 4.285 4.285 4.451 -0.166 RESID 21 (L): H 9.127 9.127 8.604 0.523 RESID 22 (R): N 122.457 122.457 126.008 -3.551 RESID 22 (R): HA 4.448 4.448 4.393 0.055 RESID 22 (R): H 8.403 8.403 8.165 0.238 RESID 23 (P): HA 4.389 4.389 4.575 -0.186 RESID 24 (G): N 113.629 113.629 105.822 7.807 RESID 24 (G): H 8.752 8.752 8.242 0.510 RESID 25 (A): N 123.389 123.389 121.581 1.808 RESID 25 (A): HA 4.540 4.540 4.095 0.445 RESID 25 (A): H 7.857 7.857 7.326 0.531 RESID 26 (Q): N 117.396 117.396 122.088 -4.692 RESID 26 (Q): HA 4.113 4.113 3.955 0.158 RESID 26 (Q): H 8.745 8.745 8.423 0.322 RESID 27 (C): N 113.256 113.256 112.107 1.149 RESID 27 (C): HA 4.555 4.555 4.658 -0.103 RESID 27 (C): H 7.721 7.721 7.196 0.525 RESID 28 (G): N 104.864 104.864 108.011 -3.147 RESID 28 (G): H 9.086 9.086 8.918 0.168 RESID 29 (E): N 118.034 118.034 117.871 0.163 RESID 29 (E): HA 4.782 4.782 4.536 0.246 RESID 29 (E): H 7.762 7.762 7.607 0.155 RESID 30 (G): N 108.470 108.470 108.364 0.106 RESID 30 (G): H 8.315 8.315 8.221 0.094 RESID 31 (L): N 120.903 120.903 121.160 -0.257 RESID 31 (L): HA 4.354 4.354 4.205 0.149 RESID 31 (L): H 8.895 8.895 8.866 0.029 RESID 32 (C): N 114.873 114.873 114.648 0.225 RESID 32 (C): HA 5.108 5.108 4.660 0.448 RESID 32 (C): H 8.376 8.376 8.800 -0.424 RESID 33 (C): N 121.151 121.151 121.667 -0.516 RESID 33 (C): HA 5.291 5.291 5.582 -0.291 RESID 33 (C): H 7.291 7.291 7.562 -0.271 RESID 34 (E): N 128.487 128.487 129.345 -0.858 RESID 34 (E): HA 4.682 4.682 4.591 0.091 RESID 34 (E): H 9.652 9.652 8.246 1.406 RESID 35 (Q): N 125.441 125.441 120.318 5.123 RESID 35 (Q): HA 3.999 3.999 4.019 -0.020 RESID 35 (Q): H 9.373 9.373 8.979 0.394 RESID 36 (C): N 105.424 105.424 113.367 -7.943 RESID 36 (C): HA 4.801 4.801 4.195 0.606 RESID 36 (C): H 8.410 8.410 8.338 0.072 RESID 37 (K): N 120.965 120.965 117.906 3.059 RESID 37 (K): HA 4.703 4.703 4.385 0.318 RESID 37 (K): H 7.939 7.939 7.259 0.680 RESID 38 (F): N 119.722 119.722 119.447 0.275 RESID 38 (F): HA 5.141 5.141 4.752 0.390 RESID 38 (F): H 8.192 8.192 8.419 -0.227 RESID 39 (S): N 121.524 121.524 120.009 1.515 RESID 39 (S): HA 4.274 4.274 4.402 -0.128 RESID 39 (S): H 8.963 8.963 8.848 0.115 RESID 40 (R): N 121.711 121.711 119.885 1.826 RESID 40 (R): HA 4.101 4.101 4.472 -0.371 RESID 40 (R): H 8.485 8.485 8.444 0.041 RESID 41 (A): N 123.576 123.576 121.626 1.950 RESID 41 (A): HA 3.724 3.724 4.578 -0.854 RESID 41 (A): H 8.417 8.417 8.333 0.084 RESID 42 (G): N 110.397 110.397 107.447 2.950 RESID 42 (G): H 8.520 8.520 8.386 0.134 RESID 43 (K): N 122.643 122.643 120.253 2.390 RESID 43 (K): HA 4.149 4.149 4.547 -0.398 RESID 43 (K): H 7.441 7.441 7.321 0.120 RESID 44 (I): N 128.798 128.798 129.271 -0.473 RESID 44 (I): HA 4.122 4.122 4.258 -0.136 RESID 44 (I): H 8.793 8.793 8.797 -0.004 RESID 45 (C): N 123.700 123.700 125.029 -1.329 RESID 45 (C): HA 5.172 5.172 4.649 0.523 RESID 45 (C): H 9.325 9.325 9.341 -0.016 RESID 46 (R): N 123.265 123.265 119.466 3.799 RESID 46 (R): HA 4.442 4.442 4.581 -0.139 RESID 46 (R): H 7.475 7.475 7.494 -0.019 RESID 47 (I): N 127.244 127.244 124.076 3.168 RESID 47 (I): HA 4.254 4.254 4.509 -0.255 RESID 47 (I): H 8.417 8.417 8.529 -0.112 RESID 48 (A): N 130.660 130.660 131.090 -0.430 RESID 48 (A): HA 4.245 4.245 4.648 -0.403 RESID 48 (A): H 9.322 9.322 8.343 0.979 RESID 49 (R): N 120.352 120.352 121.669 -1.317 RESID 49 (R): HA 4.407 4.407 4.277 0.130 RESID 49 (R): H 8.150 8.150 8.662 -0.512 RESID 50 (G): N 108.819 108.819 113.544 -4.725 RESID 50 (G): H 7.329 7.329 8.429 -1.100 RESID 51 (D): N 121.337 121.337 117.127 4.210 RESID 51 (D): HA 4.561 4.561 4.336 0.225 RESID 51 (D): H 8.090 8.090 7.330 0.760 RESID 52 (W): N 119.227 119.227 120.863 -1.636 RESID 52 (W): HA 4.640 4.640 4.614 0.026 RESID 52 (W): H 7.812 7.812 7.335 0.477 RESID 53 (N): N 116.695 116.695 121.165 -4.470 RESID 53 (N): HA 4.750 4.750 4.531 0.219 RESID 53 (N): H 8.310 8.310 8.408 -0.098 RESID 54 (D): N 119.908 119.908 118.859 1.049 RESID 54 (D): HA 4.819 4.819 4.648 0.171 RESID 54 (D): H 8.090 8.090 8.364 -0.274 RESID 55 (D): N 121.524 121.524 120.996 0.528 RESID 55 (D): HA 5.023 5.023 4.852 0.171 RESID 55 (D): H 8.520 8.520 8.956 -0.436 RESID 56 (R): N 119.970 119.970 122.788 -2.818 RESID 56 (R): HA 5.291 5.291 4.950 0.341 RESID 56 (R): H 8.533 8.533 8.464 0.069 RESID 57 (C): N 119.286 119.286 122.329 -3.043 RESID 57 (C): HA 4.856 4.856 4.385 0.471 RESID 57 (C): H 9.222 9.222 8.921 0.301 RESID 58 (T): N 113.194 113.194 116.237 -3.043 RESID 58 (T): HA 4.442 4.442 4.162 0.280 RESID 58 (T): H 10.048 10.048 8.944 1.104 RESID 59 (G): N 111.765 111.765 108.210 3.555 RESID 59 (G): H 8.458 8.458 8.544 -0.086 RESID 60 (Q): N 114.377 114.377 115.827 -1.450 RESID 60 (Q): HA 4.298 4.298 4.155 0.143 RESID 60 (Q): H 7.857 7.857 8.056 -0.199 RESID 61 (S): N 110.770 110.770 115.153 -4.383 RESID 61 (S): HA 3.880 3.880 4.237 -0.357 RESID 61 (S): H 6.540 6.540 7.457 -0.916 RESID 62 (A): N 125.565 125.565 128.863 -3.298 RESID 62 (A): HA 4.435 4.435 4.280 0.155 RESID 62 (A): H 8.936 8.936 8.763 0.173 RESID 63 (D): N 117.546 117.546 115.668 1.878 RESID 63 (D): HA 4.895 4.895 4.722 0.173 RESID 63 (D): H 8.117 8.117 8.093 0.024 RESID 64 (C): N 121.338 121.338 119.918 1.420 RESID 64 (C): HA 5.441 5.441 4.867 0.574 RESID 64 (C): H 8.868 8.868 8.374 0.494 RESID 65 (P): HA 4.361 4.361 4.553 -0.192 RESID 66 (R): N 119.930 119.930 118.104 1.826 RESID 66 (R): HA 4.386 4.386 4.673 -0.287 RESID 66 (R): H 8.232 8.232 8.197 0.035 RESID 67 (N): N 124.642 124.642 120.061 4.581 RESID 67 (N): HA 4.784 4.784 4.932 -0.148 RESID 67 (N): H 8.887 8.887 8.541 0.346 RESID 68 (P): HA 4.313 4.313 4.199 0.114 RESID 69 (W): N 118.875 118.875 118.998 -0.123 RESID 69 (W): HA 4.554 4.554 4.540 0.014 RESID 69 (W): H 7.941 7.941 7.203 0.738 RESID 70 (N): N 119.579 119.579 120.068 -0.489 RESID 70 (N): HA 4.707 4.707 4.835 -0.128 RESID 70 (N): H 7.866 7.866 8.142 -0.276 N HA C CA CB H RESID 3 (E): 2.101 -0.001 ----- ----- ----- 0.196 RESID 4 (C): 0.936 0.343 ----- ----- ----- 0.203 RESID 5 (D): -4.171 0.223 ----- ----- ----- -0.084 RESID 6 (C): 0.006 -0.180 ----- ----- ----- -1.097 RESID 7 (S): 4.088 -0.305 ----- ----- ----- 0.833 RESID 8 (S): -3.039 0.281 ----- ----- ----- -0.140 RESID 9 (P): ----- 0.070 ----- ----- ----- ----- RESID 10 (E): 0.123 -0.012 ----- ----- ----- -0.156 RESID 11 (N): 0.284 -0.062 ----- ----- ----- -0.258 RESID 12 (P): ----- 0.192 ----- ----- ----- ----- RESID 13 (C): 0.975 0.070 ----- ----- ----- 0.919 RESID 14 (C): -5.194 -0.052 ----- ----- ----- -0.079 RESID 15 (D): -3.664 0.128 ----- ----- ----- -0.546 RESID 16 (A): 1.234 0.127 ----- ----- ----- 0.235 RESID 17 (A): -4.257 0.311 ----- ----- ----- 0.483 RESID 18 (T): -4.063 0.195 ----- ----- ----- -0.250 RESID 19 (C): 3.621 0.524 ----- ----- ----- 0.852 RESID 20 (K): 0.517 0.259 ----- ----- ----- 0.559 RESID 21 (L): -0.325 -0.166 ----- ----- ----- 0.523 RESID 22 (R): -3.551 0.055 ----- ----- ----- 0.238 RESID 23 (P): ----- -0.186 ----- ----- ----- ----- RESID 24 (G): 7.807 ----- ----- ----- ----- 0.510 RESID 25 (A): 1.808 0.445 ----- ----- ----- 0.531 RESID 26 (Q): -4.692 0.158 ----- ----- ----- 0.322 RESID 27 (C): 1.149 -0.103 ----- ----- ----- 0.525 RESID 28 (G): -3.147 ----- ----- ----- ----- 0.168 RESID 29 (E): 0.163 0.246 ----- ----- ----- 0.155 RESID 30 (G): 0.106 ----- ----- ----- ----- 0.094 RESID 31 (L): -0.257 0.149 ----- ----- ----- 0.029 RESID 32 (C): 0.225 0.448 ----- ----- ----- -0.424 RESID 33 (C): -0.516 -0.291 ----- ----- ----- -0.271 RESID 34 (E): -0.858 0.091 ----- ----- ----- 1.406 RESID 35 (Q): 5.123 -0.020 ----- ----- ----- 0.394 RESID 36 (C): -7.943 0.606 ----- ----- ----- 0.072 RESID 37 (K): 3.059 0.318 ----- ----- ----- 0.680 RESID 38 (F): 0.275 0.390 ----- ----- ----- -0.227 RESID 39 (S): 1.515 -0.128 ----- ----- ----- 0.115 RESID 40 (R): 1.826 -0.371 ----- ----- ----- 0.041 RESID 41 (A): 1.950 -0.854 ----- ----- ----- 0.084 RESID 42 (G): 2.950 ----- ----- ----- ----- 0.134 RESID 43 (K): 2.390 -0.398 ----- ----- ----- 0.120 RESID 44 (I): -0.473 -0.136 ----- ----- ----- -0.004 RESID 45 (C): -1.329 0.523 ----- ----- ----- -0.016 RESID 46 (R): 3.799 -0.139 ----- ----- ----- -0.019 RESID 47 (I): 3.168 -0.255 ----- ----- ----- -0.112 RESID 48 (A): -0.430 -0.403 ----- ----- ----- 0.979 RESID 49 (R): -1.317 0.130 ----- ----- ----- -0.512 RESID 50 (G): -4.725 ----- ----- ----- ----- -1.100 RESID 51 (D): 4.210 0.225 ----- ----- ----- 0.760 RESID 52 (W): -1.636 0.026 ----- ----- ----- 0.477 RESID 53 (N): -4.470 0.219 ----- ----- ----- -0.098 RESID 54 (D): 1.049 0.171 ----- ----- ----- -0.274 RESID 55 (D): 0.528 0.171 ----- ----- ----- -0.436 RESID 56 (R): -2.818 0.341 ----- ----- ----- 0.069 RESID 57 (C): -3.043 0.471 ----- ----- ----- 0.301 RESID 58 (T): -3.043 0.280 ----- ----- ----- 1.104 RESID 59 (G): 3.555 ----- ----- ----- ----- -0.086 RESID 60 (Q): -1.450 0.143 ----- ----- ----- -0.199 RESID 61 (S): -4.383 -0.357 ----- ----- ----- -0.916 RESID 62 (A): -3.298 0.155 ----- ----- ----- 0.173 RESID 63 (D): 1.878 0.173 ----- ----- ----- 0.024 RESID 64 (C): 1.420 0.574 ----- ----- ----- 0.494 RESID 65 (P): ----- -0.192 ----- ----- ----- ----- RESID 66 (R): 1.826 -0.287 ----- ----- ----- 0.035 RESID 67 (N): 4.581 -0.148 ----- ----- ----- 0.346 RESID 68 (P): ----- 0.114 ----- ----- ----- ----- RESID 69 (W): -0.123 0.014 ----- ----- ----- 0.738 RESID 70 (N): -0.489 -0.128 ----- ----- ----- -0.276 DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 64 Average Difference: 0.149 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 74 Average Difference: -0.113 +/- 0.324 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: -0.130 +/- 0.481 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 124.081 -2.930 RESID 2 (K): H 8.253 8.253 8.385 -0.132 RESID 3 (E): N 121.214 121.214 117.921 3.293 RESID 3 (E): HA 4.322 4.322 4.278 0.044 RESID 3 (E): H 8.581 8.581 8.185 0.396 RESID 4 (C): N 119.597 119.597 120.385 -0.788 RESID 4 (C): HA 4.975 4.975 4.727 0.248 RESID 4 (C): H 8.028 8.028 7.687 0.341 RESID 5 (D): N 119.597 119.597 126.531 -6.934 RESID 5 (D): HA 4.817 4.817 4.874 -0.057 RESID 5 (D): H 8.690 8.690 8.811 -0.121 RESID 6 (C): N 112.573 112.573 116.781 -4.208 RESID 6 (C): HA 4.931 4.931 4.847 0.084 RESID 6 (C): H 6.888 6.888 7.495 -0.607 RESID 7 (S): N 119.349 119.349 118.537 0.812 RESID 7 (S): HA 4.226 4.226 4.326 -0.100 RESID 7 (S): H 9.584 9.584 8.644 0.940 RESID 8 (S): N 115.557 115.557 119.774 -4.217 RESID 8 (S): HA 5.137 5.137 4.672 0.465 RESID 8 (S): H 7.776 7.776 7.838 -0.062 RESID 9 (P): HA 4.559 4.559 4.385 0.174 RESID 10 (E): N 116.738 116.738 116.566 0.172 RESID 10 (E): HA 4.294 4.294 4.319 -0.025 RESID 10 (E): H 8.165 8.165 8.293 -0.128 RESID 11 (N): N 120.592 120.592 119.619 0.973 RESID 11 (N): HA 4.794 4.794 4.993 -0.199 RESID 11 (N): H 7.175 7.175 7.571 -0.396 RESID 12 (P): HA 4.704 4.704 4.455 0.249 RESID 13 (C): N 117.795 117.795 117.329 0.466 RESID 13 (C): HA 4.648 4.648 4.398 0.250 RESID 13 (C): H 8.847 8.847 8.379 0.468 RESID 14 (C): N 112.262 112.262 119.617 -7.355 RESID 14 (C): HA 5.056 5.056 4.853 0.203 RESID 14 (C): H 7.448 7.448 7.667 -0.219 RESID 15 (D): N 121.027 121.027 126.324 -5.297 RESID 15 (D): HA 4.570 4.570 4.517 0.053 RESID 15 (D): H 8.130 8.130 8.488 -0.358 RESID 16 (A): N 130.920 130.920 130.558 0.362 RESID 16 (A): HA 4.148 4.148 4.073 0.075 RESID 16 (A): H 8.915 8.915 8.761 0.154 RESID 17 (A): N 117.732 117.732 121.554 -3.822 RESID 17 (A): HA 4.361 4.361 4.005 0.356 RESID 17 (A): H 8.588 8.588 8.586 0.002 RESID 18 (T): N 105.299 105.299 106.080 -0.781 RESID 18 (T): HA 4.445 4.445 4.240 0.205 RESID 18 (T): H 7.660 7.660 7.581 0.079 RESID 19 (C): N 119.038 119.038 119.842 -0.804 RESID 19 (C): HA 4.642 4.642 4.114 0.528 RESID 19 (C): H 8.520 8.520 8.581 -0.061 RESID 20 (K): N 118.354 118.354 116.862 1.492 RESID 20 (K): HA 4.945 4.945 4.734 0.211 RESID 20 (K): H 7.878 7.878 7.937 -0.059 RESID 21 (L): N 120.405 120.405 120.350 0.055 RESID 21 (L): HA 4.285 4.285 4.534 -0.249 RESID 21 (L): H 9.127 9.127 8.510 0.617 RESID 22 (R): N 122.457 122.457 125.908 -3.451 RESID 22 (R): HA 4.448 4.448 4.282 0.166 RESID 22 (R): H 8.403 8.403 8.281 0.122 RESID 23 (P): HA 4.389 4.389 4.556 -0.167 RESID 24 (G): N 113.629 113.629 106.490 7.139 RESID 24 (G): H 8.752 8.752 8.232 0.520 RESID 25 (A): N 123.389 123.389 121.773 1.616 RESID 25 (A): HA 4.540 4.540 4.164 0.376 RESID 25 (A): H 7.857 7.857 7.368 0.489 RESID 26 (Q): N 117.396 117.396 119.745 -2.349 RESID 26 (Q): HA 4.113 4.113 4.021 0.092 RESID 26 (Q): H 8.745 8.745 8.257 0.488 RESID 27 (C): N 113.256 113.256 115.104 -1.848 RESID 27 (C): HA 4.555 4.555 4.733 -0.178 RESID 27 (C): H 7.721 7.721 7.736 -0.015 RESID 28 (G): N 104.864 104.864 109.222 -4.358 RESID 28 (G): H 9.086 9.086 8.581 0.505 RESID 29 (E): N 118.034 118.034 118.220 -0.186 RESID 29 (E): HA 4.782 4.782 4.555 0.227 RESID 29 (E): H 7.762 7.762 7.571 0.191 RESID 30 (G): N 108.470 108.470 109.741 -1.271 RESID 30 (G): H 8.315 8.315 8.212 0.103 RESID 31 (L): N 120.903 120.903 121.903 -1.000 RESID 31 (L): HA 4.354 4.354 4.179 0.175 RESID 31 (L): H 8.895 8.895 8.656 0.239 RESID 32 (C): N 114.873 114.873 118.390 -3.517 RESID 32 (C): HA 5.108 5.108 4.611 0.497 RESID 32 (C): H 8.376 8.376 8.745 -0.369 RESID 33 (C): N 121.151 121.151 121.844 -0.693 RESID 33 (C): HA 5.291 5.291 5.438 -0.147 RESID 33 (C): H 7.291 7.291 7.793 -0.502 RESID 34 (E): N 128.487 128.487 124.774 3.713 RESID 34 (E): HA 4.682 4.682 4.515 0.167 RESID 34 (E): H 9.652 9.652 8.505 1.147 RESID 35 (Q): N 125.441 125.441 123.568 1.873 RESID 35 (Q): HA 3.999 3.999 3.951 0.048 RESID 35 (Q): H 9.373 9.373 9.239 0.134 RESID 36 (C): N 105.424 105.424 112.912 -7.488 RESID 36 (C): HA 4.801 4.801 4.216 0.585 RESID 36 (C): H 8.410 8.410 8.501 -0.091 RESID 37 (K): N 120.965 120.965 118.048 2.917 RESID 37 (K): HA 4.703 4.703 4.560 0.143 RESID 37 (K): H 7.939 7.939 7.528 0.411 RESID 38 (F): N 119.722 119.722 121.688 -1.966 RESID 38 (F): HA 5.141 5.141 5.156 -0.015 RESID 38 (F): H 8.192 8.192 8.735 -0.543 RESID 39 (S): N 121.524 121.524 120.210 1.314 RESID 39 (S): HA 4.274 4.274 4.286 -0.012 RESID 39 (S): H 8.963 8.963 9.032 -0.069 RESID 40 (R): N 121.711 121.711 119.825 1.886 RESID 40 (R): HA 4.101 4.101 4.473 -0.372 RESID 40 (R): H 8.485 8.485 8.331 0.154 RESID 41 (A): N 123.576 123.576 122.620 0.956 RESID 41 (A): HA 3.724 3.724 4.358 -0.634 RESID 41 (A): H 8.417 8.417 8.175 0.242 RESID 42 (G): N 110.397 110.397 106.156 4.241 RESID 42 (G): H 8.520 8.520 8.432 0.088 RESID 43 (K): N 122.643 122.643 120.075 2.568 RESID 43 (K): HA 4.149 4.149 4.568 -0.419 RESID 43 (K): H 7.441 7.441 7.294 0.147 RESID 44 (I): N 128.798 128.798 129.709 -0.911 RESID 44 (I): HA 4.122 4.122 4.305 -0.183 RESID 44 (I): H 8.793 8.793 8.850 -0.057 RESID 45 (C): N 123.700 123.700 122.803 0.897 RESID 45 (C): HA 5.172 5.172 4.219 0.953 RESID 45 (C): H 9.325 9.325 8.760 0.565 RESID 46 (R): N 123.265 123.265 117.826 5.439 RESID 46 (R): HA 4.442 4.442 4.557 -0.115 RESID 46 (R): H 7.475 7.475 7.352 0.123 RESID 47 (I): N 127.244 127.244 122.817 4.427 RESID 47 (I): HA 4.254 4.254 4.185 0.069 RESID 47 (I): H 8.417 8.417 8.427 -0.010 RESID 48 (A): N 130.660 130.660 131.324 -0.664 RESID 48 (A): HA 4.245 4.245 4.507 -0.262 RESID 48 (A): H 9.322 9.322 8.304 1.018 RESID 49 (R): N 120.352 120.352 124.709 -4.357 RESID 49 (R): HA 4.407 4.407 4.445 -0.038 RESID 49 (R): H 8.150 8.150 9.621 -1.471 RESID 50 (G): N 108.819 108.819 114.230 -5.411 RESID 50 (G): H 7.329 7.329 7.895 -0.566 RESID 51 (D): N 121.337 121.337 118.412 2.925 RESID 51 (D): HA 4.561 4.561 4.486 0.075 RESID 51 (D): H 8.090 8.090 6.853 1.237 RESID 52 (W): N 119.227 119.227 121.282 -2.055 RESID 52 (W): HA 4.640 4.640 5.060 -0.420 RESID 52 (W): H 7.812 7.812 7.174 0.638 RESID 53 (N): N 116.695 116.695 121.305 -4.610 RESID 53 (N): HA 4.750 4.750 5.008 -0.258 RESID 53 (N): H 8.310 8.310 8.623 -0.313 RESID 54 (D): N 119.908 119.908 120.891 -0.983 RESID 54 (D): HA 4.819 4.819 4.787 0.032 RESID 54 (D): H 8.090 8.090 8.534 -0.444 RESID 55 (D): N 121.524 121.524 119.912 1.612 RESID 55 (D): HA 5.023 5.023 4.769 0.254 RESID 55 (D): H 8.520 8.520 8.765 -0.245 RESID 56 (R): N 119.970 119.970 123.287 -3.317 RESID 56 (R): HA 5.291 5.291 4.635 0.656 RESID 56 (R): H 8.533 8.533 8.433 0.100 RESID 57 (C): N 119.286 119.286 124.767 -5.481 RESID 57 (C): HA 4.856 4.856 4.413 0.443 RESID 57 (C): H 9.222 9.222 9.000 0.222 RESID 58 (T): N 113.194 113.194 116.607 -3.413 RESID 58 (T): HA 4.442 4.442 4.197 0.245 RESID 58 (T): H 10.048 10.048 9.022 1.026 RESID 59 (G): N 111.765 111.765 109.385 2.380 RESID 59 (G): H 8.458 8.458 7.909 0.549 RESID 60 (Q): N 114.377 114.377 120.754 -6.377 RESID 60 (Q): HA 4.298 4.298 4.622 -0.324 RESID 60 (Q): H 7.857 7.857 7.800 0.057 RESID 61 (S): N 110.770 110.770 115.314 -4.544 RESID 61 (S): HA 3.880 3.880 4.241 -0.361 RESID 61 (S): H 6.540 6.540 7.495 -0.955 RESID 62 (A): N 125.565 125.565 127.479 -1.914 RESID 62 (A): HA 4.435 4.435 3.610 0.825 RESID 62 (A): H 8.936 8.936 8.126 0.810 RESID 63 (D): N 117.546 117.546 115.202 2.344 RESID 63 (D): HA 4.895 4.895 4.617 0.278 RESID 63 (D): H 8.117 8.117 7.737 0.380 RESID 64 (C): N 121.338 121.338 118.373 2.965 RESID 64 (C): HA 5.441 5.441 4.806 0.635 RESID 64 (C): H 8.868 8.868 8.172 0.696 RESID 65 (P): HA 4.361 4.361 4.491 -0.130 RESID 66 (R): N 119.930 119.930 120.104 -0.174 RESID 66 (R): HA 4.386 4.386 4.543 -0.157 RESID 66 (R): H 8.232 8.232 8.092 0.140 RESID 67 (N): N 124.642 124.642 119.889 4.753 RESID 67 (N): HA 4.784 4.784 4.613 0.171 RESID 67 (N): H 8.887 8.887 8.506 0.381 RESID 68 (P): HA 4.313 4.313 4.254 0.059 RESID 69 (W): N 118.875 118.875 118.994 -0.119 RESID 69 (W): HA 4.554 4.554 4.747 -0.193 RESID 69 (W): H 7.941 7.941 7.588 0.353 RESID 70 (N): N 119.579 119.579 116.715 2.864 RESID 70 (N): HA 4.707 4.707 5.140 -0.433 RESID 70 (N): H 7.866 7.866 7.561 0.305 N HA C CA CB H RESID 3 (E): 3.293 0.044 ----- ----- ----- 0.396 RESID 4 (C): -0.788 0.248 ----- ----- ----- 0.341 RESID 5 (D): -6.934 -0.057 ----- ----- ----- -0.121 RESID 6 (C): -4.208 0.084 ----- ----- ----- -0.607 RESID 7 (S): 0.812 -0.100 ----- ----- ----- 0.940 RESID 8 (S): -4.217 0.465 ----- ----- ----- -0.062 RESID 9 (P): ----- 0.174 ----- ----- ----- ----- RESID 10 (E): 0.172 -0.025 ----- ----- ----- -0.128 RESID 11 (N): 0.973 -0.199 ----- ----- ----- -0.396 RESID 12 (P): ----- 0.249 ----- ----- ----- ----- RESID 13 (C): 0.466 0.250 ----- ----- ----- 0.468 RESID 14 (C): -7.355 0.203 ----- ----- ----- -0.219 RESID 15 (D): -5.297 0.053 ----- ----- ----- -0.358 RESID 16 (A): 0.362 0.075 ----- ----- ----- 0.154 RESID 17 (A): -3.822 0.356 ----- ----- ----- 0.002 RESID 18 (T): -0.781 0.205 ----- ----- ----- 0.079 RESID 19 (C): -0.804 0.528 ----- ----- ----- -0.061 RESID 20 (K): 1.492 0.211 ----- ----- ----- -0.059 RESID 21 (L): 0.055 -0.249 ----- ----- ----- 0.617 RESID 22 (R): -3.451 0.166 ----- ----- ----- 0.122 RESID 23 (P): ----- -0.167 ----- ----- ----- ----- RESID 24 (G): 7.139 ----- ----- ----- ----- 0.520 RESID 25 (A): 1.616 0.376 ----- ----- ----- 0.489 RESID 26 (Q): -2.349 0.092 ----- ----- ----- 0.488 RESID 27 (C): -1.848 -0.178 ----- ----- ----- -0.015 RESID 28 (G): -4.358 ----- ----- ----- ----- 0.505 RESID 29 (E): -0.186 0.227 ----- ----- ----- 0.191 RESID 30 (G): -1.271 ----- ----- ----- ----- 0.103 RESID 31 (L): -1.000 0.175 ----- ----- ----- 0.239 RESID 32 (C): -3.517 0.497 ----- ----- ----- -0.369 RESID 33 (C): -0.693 -0.147 ----- ----- ----- -0.502 RESID 34 (E): 3.713 0.167 ----- ----- ----- 1.147 RESID 35 (Q): 1.873 0.048 ----- ----- ----- 0.134 RESID 36 (C): -7.488 0.585 ----- ----- ----- -0.091 RESID 37 (K): 2.917 0.143 ----- ----- ----- 0.411 RESID 38 (F): -1.966 -0.015 ----- ----- ----- -0.543 RESID 39 (S): 1.314 -0.012 ----- ----- ----- -0.069 RESID 40 (R): 1.886 -0.372 ----- ----- ----- 0.154 RESID 41 (A): 0.956 -0.634 ----- ----- ----- 0.242 RESID 42 (G): 4.241 ----- ----- ----- ----- 0.088 RESID 43 (K): 2.568 -0.419 ----- ----- ----- 0.147 RESID 44 (I): -0.911 -0.183 ----- ----- ----- -0.057 RESID 45 (C): 0.897 0.953 ----- ----- ----- 0.565 RESID 46 (R): 5.439 -0.115 ----- ----- ----- 0.123 RESID 47 (I): 4.427 0.069 ----- ----- ----- -0.010 RESID 48 (A): -0.664 -0.262 ----- ----- ----- 1.018 RESID 49 (R): -4.357 -0.038 ----- ----- ----- -1.471 RESID 50 (G): -5.411 ----- ----- ----- ----- -0.566 RESID 51 (D): 2.925 0.075 ----- ----- ----- 1.237 RESID 52 (W): -2.055 -0.420 ----- ----- ----- 0.638 RESID 53 (N): -4.610 -0.258 ----- ----- ----- -0.313 RESID 54 (D): -0.983 0.032 ----- ----- ----- -0.444 RESID 55 (D): 1.612 0.254 ----- ----- ----- -0.245 RESID 56 (R): -3.317 0.656 ----- ----- ----- 0.100 RESID 57 (C): -5.481 0.443 ----- ----- ----- 0.222 RESID 58 (T): -3.413 0.245 ----- ----- ----- 1.026 RESID 59 (G): 2.380 ----- ----- ----- ----- 0.549 RESID 60 (Q): -6.377 -0.324 ----- ----- ----- 0.057 RESID 61 (S): -4.544 -0.361 ----- ----- ----- -0.955 RESID 62 (A): -1.914 0.825 ----- ----- ----- 0.810 RESID 63 (D): 2.344 0.278 ----- ----- ----- 0.380 RESID 64 (C): 2.965 0.635 ----- ----- ----- 0.696 RESID 65 (P): ----- -0.130 ----- ----- ----- ----- RESID 66 (R): -0.174 -0.157 ----- ----- ----- 0.140 RESID 67 (N): 4.753 0.171 ----- ----- ----- 0.381 RESID 68 (P): ----- 0.059 ----- ----- ----- ----- RESID 69 (W): -0.119 -0.193 ----- ----- ----- 0.353 RESID 70 (N): 2.864 -0.433 ----- ----- ----- 0.305 DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 64 Average Difference: 0.674 +/- 3.352 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 74 Average Difference: -0.124 +/- 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: 0.502 ppm Count: 64 Average Difference: -0.137 +/- 0.487 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 119.672 1.479 RESID 2 (K): H 8.253 8.253 8.494 -0.241 RESID 3 (E): N 121.214 121.214 119.118 2.096 RESID 3 (E): HA 4.322 4.322 4.527 -0.205 RESID 3 (E): H 8.581 8.581 8.509 0.072 RESID 4 (C): N 119.597 119.597 117.595 2.002 RESID 4 (C): HA 4.975 4.975 4.846 0.129 RESID 4 (C): H 8.028 8.028 7.997 0.031 RESID 5 (D): N 119.597 119.597 124.848 -5.251 RESID 5 (D): HA 4.817 4.817 4.616 0.201 RESID 5 (D): H 8.690 8.690 8.771 -0.081 RESID 6 (C): N 112.573 112.573 113.302 -0.729 RESID 6 (C): HA 4.931 4.931 4.954 -0.023 RESID 6 (C): H 6.888 6.888 7.922 -1.034 RESID 7 (S): N 119.349 119.349 115.677 3.672 RESID 7 (S): HA 4.226 4.226 4.606 -0.380 RESID 7 (S): H 9.584 9.584 8.715 0.869 RESID 8 (S): N 115.557 115.557 118.844 -3.287 RESID 8 (S): HA 5.137 5.137 4.861 0.276 RESID 8 (S): H 7.776 7.776 7.892 -0.116 RESID 9 (P): HA 4.559 4.559 4.482 0.077 RESID 10 (E): N 116.738 116.738 117.369 -0.631 RESID 10 (E): HA 4.294 4.294 4.129 0.165 RESID 10 (E): H 8.165 8.165 8.175 -0.010 RESID 11 (N): N 120.592 120.592 119.766 0.826 RESID 11 (N): HA 4.794 4.794 4.806 -0.012 RESID 11 (N): H 7.175 7.175 8.066 -0.891 RESID 12 (P): HA 4.704 4.704 4.469 0.235 RESID 13 (C): N 117.795 117.795 116.506 1.289 RESID 13 (C): HA 4.648 4.648 4.334 0.314 RESID 13 (C): H 8.847 8.847 8.459 0.388 RESID 14 (C): N 112.262 112.262 115.953 -3.691 RESID 14 (C): HA 5.056 5.056 5.120 -0.064 RESID 14 (C): H 7.448 7.448 7.415 0.033 RESID 15 (D): N 121.027 121.027 123.403 -2.376 RESID 15 (D): HA 4.570 4.570 4.607 -0.037 RESID 15 (D): H 8.130 8.130 8.667 -0.537 RESID 16 (A): N 130.920 130.920 128.641 2.279 RESID 16 (A): HA 4.148 4.148 4.120 0.028 RESID 16 (A): H 8.915 8.915 8.476 0.439 RESID 17 (A): N 117.732 117.732 120.528 -2.796 RESID 17 (A): HA 4.361 4.361 4.205 0.156 RESID 17 (A): H 8.588 8.588 7.986 0.602 RESID 18 (T): N 105.299 105.299 113.688 -8.389 RESID 18 (T): HA 4.445 4.445 4.357 0.088 RESID 18 (T): H 7.660 7.660 8.065 -0.405 RESID 19 (C): N 119.038 119.038 115.161 3.877 RESID 19 (C): HA 4.642 4.642 4.195 0.447 RESID 19 (C): H 8.520 8.520 7.623 0.897 RESID 20 (K): N 118.354 118.354 118.546 -0.192 RESID 20 (K): HA 4.945 4.945 4.676 0.269 RESID 20 (K): H 7.878 7.878 7.388 0.490 RESID 21 (L): N 120.405 120.405 120.582 -0.177 RESID 21 (L): HA 4.285 4.285 4.523 -0.238 RESID 21 (L): H 9.127 9.127 8.534 0.593 RESID 22 (R): N 122.457 122.457 125.820 -3.363 RESID 22 (R): HA 4.448 4.448 4.341 0.107 RESID 22 (R): H 8.403 8.403 8.226 0.177 RESID 23 (P): HA 4.389 4.389 4.530 -0.141 RESID 24 (G): N 113.629 113.629 107.202 6.427 RESID 24 (G): H 8.752 8.752 8.420 0.332 RESID 25 (A): N 123.389 123.389 122.537 0.852 RESID 25 (A): HA 4.540 4.540 4.405 0.135 RESID 25 (A): H 7.857 7.857 7.285 0.572 RESID 26 (Q): N 117.396 117.396 121.021 -3.625 RESID 26 (Q): HA 4.113 4.113 4.022 0.091 RESID 26 (Q): H 8.745 8.745 8.597 0.148 RESID 27 (C): N 113.256 113.256 115.529 -2.273 RESID 27 (C): HA 4.555 4.555 5.124 -0.569 RESID 27 (C): H 7.721 7.721 7.659 0.062 RESID 28 (G): N 104.864 104.864 109.455 -4.591 RESID 28 (G): H 9.086 9.086 8.716 0.370 RESID 29 (E): N 118.034 118.034 118.062 -0.028 RESID 29 (E): HA 4.782 4.782 4.549 0.233 RESID 29 (E): H 7.762 7.762 7.551 0.211 RESID 30 (G): N 108.470 108.470 108.509 -0.039 RESID 30 (G): H 8.315 8.315 8.103 0.212 RESID 31 (L): N 120.903 120.903 121.582 -0.679 RESID 31 (L): HA 4.354 4.354 4.104 0.250 RESID 31 (L): H 8.895 8.895 8.804 0.091 RESID 32 (C): N 114.873 114.873 118.060 -3.187 RESID 32 (C): HA 5.108 5.108 4.557 0.551 RESID 32 (C): H 8.376 8.376 8.606 -0.230 RESID 33 (C): N 121.151 121.151 122.411 -1.260 RESID 33 (C): HA 5.291 5.291 5.319 -0.028 RESID 33 (C): H 7.291 7.291 7.705 -0.414 RESID 34 (E): N 128.487 128.487 126.443 2.044 RESID 34 (E): HA 4.682 4.682 4.518 0.164 RESID 34 (E): H 9.652 9.652 8.531 1.121 RESID 35 (Q): N 125.441 125.441 120.262 5.179 RESID 35 (Q): HA 3.999 3.999 3.988 0.011 RESID 35 (Q): H 9.373 9.373 9.045 0.328 RESID 36 (C): N 105.424 105.424 112.991 -7.567 RESID 36 (C): HA 4.801 4.801 4.247 0.554 RESID 36 (C): H 8.410 8.410 8.477 -0.067 RESID 37 (K): N 120.965 120.965 117.975 2.990 RESID 37 (K): HA 4.703 4.703 4.957 -0.254 RESID 37 (K): H 7.939 7.939 7.410 0.529 RESID 38 (F): N 119.722 119.722 121.340 -1.618 RESID 38 (F): HA 5.141 5.141 4.861 0.280 RESID 38 (F): H 8.192 8.192 8.335 -0.143 RESID 39 (S): N 121.524 121.524 120.191 1.333 RESID 39 (S): HA 4.274 4.274 4.387 -0.113 RESID 39 (S): H 8.963 8.963 8.906 0.057 RESID 40 (R): N 121.711 121.711 119.709 2.002 RESID 40 (R): HA 4.101 4.101 4.448 -0.347 RESID 40 (R): H 8.485 8.485 8.605 -0.120 RESID 41 (A): N 123.576 123.576 121.678 1.898 RESID 41 (A): HA 3.724 3.724 4.138 -0.414 RESID 41 (A): H 8.417 8.417 8.233 0.184 RESID 42 (G): N 110.397 110.397 106.997 3.400 RESID 42 (G): H 8.520 8.520 8.882 -0.362 RESID 43 (K): N 122.643 122.643 120.295 2.348 RESID 43 (K): HA 4.149 4.149 4.543 -0.394 RESID 43 (K): H 7.441 7.441 7.308 0.133 RESID 44 (I): N 128.798 128.798 128.084 0.714 RESID 44 (I): HA 4.122 4.122 4.044 0.078 RESID 44 (I): H 8.793 8.793 8.829 -0.036 RESID 45 (C): N 123.700 123.700 122.959 0.741 RESID 45 (C): HA 5.172 5.172 4.728 0.444 RESID 45 (C): H 9.325 9.325 8.565 0.760 RESID 46 (R): N 123.265 123.265 118.391 4.874 RESID 46 (R): HA 4.442 4.442 4.612 -0.170 RESID 46 (R): H 7.475 7.475 7.522 -0.047 RESID 47 (I): N 127.244 127.244 118.681 8.563 RESID 47 (I): HA 4.254 4.254 4.663 -0.409 RESID 47 (I): H 8.417 8.417 8.437 -0.020 RESID 48 (A): N 130.660 130.660 128.401 2.259 RESID 48 (A): HA 4.245 4.245 4.823 -0.578 RESID 48 (A): H 9.322 9.322 8.362 0.960 RESID 49 (R): N 120.352 120.352 118.239 2.113 RESID 49 (R): HA 4.407 4.407 4.351 0.056 RESID 49 (R): H 8.150 8.150 7.195 0.955 RESID 50 (G): N 108.819 108.819 108.121 0.698 RESID 50 (G): H 7.329 7.329 6.981 0.348 RESID 51 (D): N 121.337 121.337 119.971 1.366 RESID 51 (D): HA 4.561 4.561 4.580 -0.019 RESID 51 (D): H 8.090 8.090 8.279 -0.189 RESID 52 (W): N 119.227 119.227 116.918 2.309 RESID 52 (W): HA 4.640 4.640 5.109 -0.469 RESID 52 (W): H 7.812 7.812 6.623 1.189 RESID 53 (N): N 116.695 116.695 117.175 -0.480 RESID 53 (N): HA 4.750 4.750 4.710 0.040 RESID 53 (N): H 8.310 8.310 8.498 -0.188 RESID 54 (D): N 119.908 119.908 119.129 0.779 RESID 54 (D): HA 4.819 4.819 4.759 0.060 RESID 54 (D): H 8.090 8.090 8.515 -0.425 RESID 55 (D): N 121.524 121.524 123.231 -1.707 RESID 55 (D): HA 5.023 5.023 4.726 0.297 RESID 55 (D): H 8.520 8.520 8.169 0.351 RESID 56 (R): N 119.970 119.970 119.510 0.460 RESID 56 (R): HA 5.291 5.291 4.894 0.397 RESID 56 (R): H 8.533 8.533 8.463 0.070 RESID 57 (C): N 119.286 119.286 123.193 -3.907 RESID 57 (C): HA 4.856 4.856 4.251 0.605 RESID 57 (C): H 9.222 9.222 8.860 0.362 RESID 58 (T): N 113.194 113.194 121.074 -7.880 RESID 58 (T): HA 4.442 4.442 4.150 0.292 RESID 58 (T): H 10.048 10.048 9.034 1.014 RESID 59 (G): N 111.765 111.765 110.015 1.750 RESID 59 (G): H 8.458 8.458 7.641 0.817 RESID 60 (Q): N 114.377 114.377 119.895 -5.518 RESID 60 (Q): HA 4.298 4.298 4.759 -0.461 RESID 60 (Q): H 7.857 7.857 8.457 -0.600 RESID 61 (S): N 110.770 110.770 116.361 -5.591 RESID 61 (S): HA 3.880 3.880 4.469 -0.589 RESID 61 (S): H 6.540 6.540 7.931 -1.391 RESID 62 (A): N 125.565 125.565 127.638 -2.073 RESID 62 (A): HA 4.435 4.435 3.523 0.912 RESID 62 (A): H 8.936 8.936 8.088 0.848 RESID 63 (D): N 117.546 117.546 115.450 2.096 RESID 63 (D): HA 4.895 4.895 4.523 0.372 RESID 63 (D): H 8.117 8.117 7.756 0.361 RESID 64 (C): N 121.338 121.338 118.485 2.853 RESID 64 (C): HA 5.441 5.441 4.839 0.602 RESID 64 (C): H 8.868 8.868 8.234 0.634 RESID 65 (P): HA 4.361 4.361 4.497 -0.136 RESID 66 (R): N 119.930 119.930 123.209 -3.279 RESID 66 (R): HA 4.386 4.386 5.151 -0.765 RESID 66 (R): H 8.232 8.232 8.277 -0.045 RESID 67 (N): N 124.642 124.642 118.985 5.657 RESID 67 (N): HA 4.784 4.784 4.637 0.147 RESID 67 (N): H 8.887 8.887 8.240 0.647 RESID 68 (P): HA 4.313 4.313 4.379 -0.066 RESID 69 (W): N 118.875 118.875 115.208 3.667 RESID 69 (W): HA 4.554 4.554 4.764 -0.210 RESID 69 (W): H 7.941 7.941 7.511 0.430 RESID 70 (N): N 119.579 119.579 119.201 0.378 RESID 70 (N): HA 4.707 4.707 2.337 2.370 RESID 70 (N): H 7.866 7.866 7.628 0.238 N HA C CA CB H RESID 3 (E): 2.096 -0.205 ----- ----- ----- 0.072 RESID 4 (C): 2.002 0.129 ----- ----- ----- 0.031 RESID 5 (D): -5.251 0.201 ----- ----- ----- -0.081 RESID 6 (C): -0.729 -0.023 ----- ----- ----- -1.034 RESID 7 (S): 3.672 -0.380 ----- ----- ----- 0.869 RESID 8 (S): -3.287 0.276 ----- ----- ----- -0.116 RESID 9 (P): ----- 0.077 ----- ----- ----- ----- RESID 10 (E): -0.631 0.165 ----- ----- ----- -0.010 RESID 11 (N): 0.826 -0.012 ----- ----- ----- -0.891 RESID 12 (P): ----- 0.235 ----- ----- ----- ----- RESID 13 (C): 1.289 0.314 ----- ----- ----- 0.388 RESID 14 (C): -3.691 -0.064 ----- ----- ----- 0.033 RESID 15 (D): -2.376 -0.037 ----- ----- ----- -0.537 RESID 16 (A): 2.279 0.028 ----- ----- ----- 0.439 RESID 17 (A): -2.796 0.156 ----- ----- ----- 0.602 RESID 18 (T): -8.389 0.088 ----- ----- ----- -0.405 RESID 19 (C): 3.877 0.447 ----- ----- ----- 0.897 RESID 20 (K): -0.192 0.269 ----- ----- ----- 0.490 RESID 21 (L): -0.177 -0.238 ----- ----- ----- 0.593 RESID 22 (R): -3.363 0.107 ----- ----- ----- 0.177 RESID 23 (P): ----- -0.141 ----- ----- ----- ----- RESID 24 (G): 6.427 ----- ----- ----- ----- 0.332 RESID 25 (A): 0.852 0.135 ----- ----- ----- 0.572 RESID 26 (Q): -3.625 0.091 ----- ----- ----- 0.148 RESID 27 (C): -2.273 -0.569 ----- ----- ----- 0.062 RESID 28 (G): -4.591 ----- ----- ----- ----- 0.370 RESID 29 (E): -0.028 0.233 ----- ----- ----- 0.211 RESID 30 (G): -0.039 ----- ----- ----- ----- 0.212 RESID 31 (L): -0.679 0.250 ----- ----- ----- 0.091 RESID 32 (C): -3.187 0.551 ----- ----- ----- -0.230 RESID 33 (C): -1.260 -0.028 ----- ----- ----- -0.414 RESID 34 (E): 2.044 0.164 ----- ----- ----- 1.121 RESID 35 (Q): 5.179 0.011 ----- ----- ----- 0.328 RESID 36 (C): -7.567 0.554 ----- ----- ----- -0.067 RESID 37 (K): 2.990 -0.254 ----- ----- ----- 0.529 RESID 38 (F): -1.618 0.280 ----- ----- ----- -0.143 RESID 39 (S): 1.333 -0.113 ----- ----- ----- 0.057 RESID 40 (R): 2.002 -0.347 ----- ----- ----- -0.120 RESID 41 (A): 1.898 -0.414 ----- ----- ----- 0.184 RESID 42 (G): 3.400 ----- ----- ----- ----- -0.362 RESID 43 (K): 2.348 -0.394 ----- ----- ----- 0.133 RESID 44 (I): 0.714 0.078 ----- ----- ----- -0.036 RESID 45 (C): 0.741 0.444 ----- ----- ----- 0.760 RESID 46 (R): 4.874 -0.170 ----- ----- ----- -0.047 RESID 47 (I): 8.563 -0.409 ----- ----- ----- -0.020 RESID 48 (A): 2.259 -0.578 ----- ----- ----- 0.960 RESID 49 (R): 2.113 0.056 ----- ----- ----- 0.955 RESID 50 (G): 0.698 ----- ----- ----- ----- 0.348 RESID 51 (D): 1.366 -0.019 ----- ----- ----- -0.189 RESID 52 (W): 2.309 -0.469 ----- ----- ----- 1.189 RESID 53 (N): -0.480 0.040 ----- ----- ----- -0.188 RESID 54 (D): 0.779 0.060 ----- ----- ----- -0.425 RESID 55 (D): -1.707 0.297 ----- ----- ----- 0.351 RESID 56 (R): 0.460 0.397 ----- ----- ----- 0.070 RESID 57 (C): -3.907 0.605 ----- ----- ----- 0.362 RESID 58 (T): -7.880 0.292 ----- ----- ----- 1.014 RESID 59 (G): 1.750 ----- ----- ----- ----- 0.817 RESID 60 (Q): -5.518 -0.461 ----- ----- ----- -0.600 RESID 61 (S): -5.591 -0.589 ----- ----- ----- -1.391 RESID 62 (A): -2.073 0.912 ----- ----- ----- 0.848 RESID 63 (D): 2.096 0.372 ----- ----- ----- 0.361 RESID 64 (C): 2.853 0.602 ----- ----- ----- 0.634 RESID 65 (P): ----- -0.136 ----- ----- ----- ----- RESID 66 (R): -3.279 -0.765 ----- ----- ----- -0.045 RESID 67 (N): 5.657 0.147 ----- ----- ----- 0.647 RESID 68 (P): ----- -0.066 ----- ----- ----- ----- RESID 69 (W): 3.667 -0.210 ----- ----- ----- 0.430 RESID 70 (N): 0.378 2.370 ----- ----- ----- 0.238 DATA CS_STAT_INFO N RMS: 3.422 ppm Count: 64 Average Difference: -0.017 +/- 3.449 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 74 Average Difference: -0.112 +/- 0.460 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: 0.537 ppm Count: 64 Average Difference: -0.177 +/- 0.511 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.513 0.638 RESID 2 (K): H 8.253 8.253 8.380 -0.127 RESID 3 (E): N 121.214 121.214 118.462 2.752 RESID 3 (E): HA 4.322 4.322 4.422 -0.100 RESID 3 (E): H 8.581 8.581 8.331 0.250 RESID 4 (C): N 119.597 119.597 120.059 -0.462 RESID 4 (C): HA 4.975 4.975 4.626 0.349 RESID 4 (C): H 8.028 8.028 7.646 0.382 RESID 5 (D): N 119.597 119.597 126.081 -6.484 RESID 5 (D): HA 4.817 4.817 4.895 -0.078 RESID 5 (D): H 8.690 8.690 9.197 -0.507 RESID 6 (C): N 112.573 112.573 116.313 -3.740 RESID 6 (C): HA 4.931 4.931 4.763 0.168 RESID 6 (C): H 6.888 6.888 7.698 -0.810 RESID 7 (S): N 119.349 119.349 116.822 2.527 RESID 7 (S): HA 4.226 4.226 4.533 -0.307 RESID 7 (S): H 9.584 9.584 8.752 0.832 RESID 8 (S): N 115.557 115.557 117.342 -1.785 RESID 8 (S): HA 5.137 5.137 4.846 0.291 RESID 8 (S): H 7.776 7.776 7.698 0.078 RESID 9 (P): HA 4.559 4.559 4.511 0.048 RESID 10 (E): N 116.738 116.738 117.780 -1.042 RESID 10 (E): HA 4.294 4.294 4.419 -0.125 RESID 10 (E): H 8.165 8.165 8.311 -0.146 RESID 11 (N): N 120.592 120.592 119.764 0.828 RESID 11 (N): HA 4.794 4.794 4.970 -0.176 RESID 11 (N): H 7.175 7.175 7.594 -0.419 RESID 12 (P): HA 4.704 4.704 4.470 0.234 RESID 13 (C): N 117.795 117.795 116.977 0.818 RESID 13 (C): HA 4.648 4.648 4.716 -0.068 RESID 13 (C): H 8.847 8.847 9.198 -0.351 RESID 14 (C): N 112.262 112.262 118.574 -6.312 RESID 14 (C): HA 5.056 5.056 5.048 0.008 RESID 14 (C): H 7.448 7.448 7.440 0.008 RESID 15 (D): N 121.027 121.027 123.694 -2.667 RESID 15 (D): HA 4.570 4.570 4.645 -0.075 RESID 15 (D): H 8.130 8.130 8.509 -0.379 RESID 16 (A): N 130.920 130.920 130.319 0.601 RESID 16 (A): HA 4.148 4.148 4.127 0.021 RESID 16 (A): H 8.915 8.915 8.681 0.234 RESID 17 (A): N 117.732 117.732 121.620 -3.888 RESID 17 (A): HA 4.361 4.361 4.050 0.311 RESID 17 (A): H 8.588 8.588 8.217 0.371 RESID 18 (T): N 105.299 105.299 106.309 -1.010 RESID 18 (T): HA 4.445 4.445 4.251 0.194 RESID 18 (T): H 7.660 7.660 7.487 0.173 RESID 19 (C): N 119.038 119.038 120.349 -1.311 RESID 19 (C): HA 4.642 4.642 4.120 0.522 RESID 19 (C): H 8.520 8.520 8.602 -0.082 RESID 20 (K): N 118.354 118.354 118.695 -0.341 RESID 20 (K): HA 4.945 4.945 4.644 0.301 RESID 20 (K): H 7.878 7.878 7.690 0.188 RESID 21 (L): N 120.405 120.405 120.611 -0.206 RESID 21 (L): HA 4.285 4.285 4.512 -0.227 RESID 21 (L): H 9.127 9.127 8.436 0.691 RESID 22 (R): N 122.457 122.457 123.531 -1.074 RESID 22 (R): HA 4.448 4.448 4.336 0.112 RESID 22 (R): H 8.403 8.403 8.561 -0.158 RESID 23 (P): HA 4.389 4.389 4.563 -0.174 RESID 24 (G): N 113.629 113.629 106.404 7.225 RESID 24 (G): H 8.752 8.752 8.290 0.462 RESID 25 (A): N 123.389 123.389 121.919 1.470 RESID 25 (A): HA 4.540 4.540 4.152 0.388 RESID 25 (A): H 7.857 7.857 7.480 0.377 RESID 26 (Q): N 117.396 117.396 120.759 -3.363 RESID 26 (Q): HA 4.113 4.113 3.892 0.221 RESID 26 (Q): H 8.745 8.745 8.293 0.452 RESID 27 (C): N 113.256 113.256 115.621 -2.365 RESID 27 (C): HA 4.555 4.555 5.044 -0.489 RESID 27 (C): H 7.721 7.721 7.595 0.126 RESID 28 (G): N 104.864 104.864 108.774 -3.910 RESID 28 (G): H 9.086 9.086 8.792 0.294 RESID 29 (E): N 118.034 118.034 118.093 -0.059 RESID 29 (E): HA 4.782 4.782 4.567 0.215 RESID 29 (E): H 7.762 7.762 7.608 0.154 RESID 30 (G): N 108.470 108.470 109.081 -0.611 RESID 30 (G): H 8.315 8.315 8.101 0.214 RESID 31 (L): N 120.903 120.903 121.390 -0.487 RESID 31 (L): HA 4.354 4.354 4.145 0.209 RESID 31 (L): H 8.895 8.895 8.841 0.054 RESID 32 (C): N 114.873 114.873 116.973 -2.100 RESID 32 (C): HA 5.108 5.108 4.669 0.439 RESID 32 (C): H 8.376 8.376 8.753 -0.377 RESID 33 (C): N 121.151 121.151 121.934 -0.783 RESID 33 (C): HA 5.291 5.291 5.287 0.004 RESID 33 (C): H 7.291 7.291 7.948 -0.657 RESID 34 (E): N 128.487 128.487 125.027 3.460 RESID 34 (E): HA 4.682 4.682 4.470 0.212 RESID 34 (E): H 9.652 9.652 8.542 1.110 RESID 35 (Q): N 125.441 125.441 124.569 0.872 RESID 35 (Q): HA 3.999 3.999 3.990 0.009 RESID 35 (Q): H 9.373 9.373 9.193 0.180 RESID 36 (C): N 105.424 105.424 112.343 -6.919 RESID 36 (C): HA 4.801 4.801 4.194 0.607 RESID 36 (C): H 8.410 8.410 8.373 0.037 RESID 37 (K): N 120.965 120.965 118.628 2.337 RESID 37 (K): HA 4.703 4.703 4.417 0.286 RESID 37 (K): H 7.939 7.939 7.338 0.601 RESID 38 (F): N 119.722 119.722 120.299 -0.577 RESID 38 (F): HA 5.141 5.141 5.003 0.138 RESID 38 (F): H 8.192 8.192 8.355 -0.163 RESID 39 (S): N 121.524 121.524 119.983 1.541 RESID 39 (S): HA 4.274 4.274 4.417 -0.143 RESID 39 (S): H 8.963 8.963 9.269 -0.306 RESID 40 (R): N 121.711 121.711 119.014 2.697 RESID 40 (R): HA 4.101 4.101 4.593 -0.492 RESID 40 (R): H 8.485 8.485 8.449 0.036 RESID 41 (A): N 123.576 123.576 122.544 1.032 RESID 41 (A): HA 3.724 3.724 4.316 -0.592 RESID 41 (A): H 8.417 8.417 8.309 0.108 RESID 42 (G): N 110.397 110.397 108.274 2.123 RESID 42 (G): H 8.520 8.520 8.736 -0.216 RESID 43 (K): N 122.643 122.643 120.173 2.470 RESID 43 (K): HA 4.149 4.149 4.526 -0.377 RESID 43 (K): H 7.441 7.441 7.327 0.114 RESID 44 (I): N 128.798 128.798 129.620 -0.822 RESID 44 (I): HA 4.122 4.122 4.214 -0.092 RESID 44 (I): H 8.793 8.793 8.787 0.006 RESID 45 (C): N 123.700 123.700 124.631 -0.931 RESID 45 (C): HA 5.172 5.172 4.557 0.615 RESID 45 (C): H 9.325 9.325 8.876 0.449 RESID 46 (R): N 123.265 123.265 118.854 4.411 RESID 46 (R): HA 4.442 4.442 4.615 -0.173 RESID 46 (R): H 7.475 7.475 7.443 0.032 RESID 47 (I): N 127.244 127.244 120.803 6.441 RESID 47 (I): HA 4.254 4.254 4.268 -0.014 RESID 47 (I): H 8.417 8.417 8.470 -0.053 RESID 48 (A): N 130.660 130.660 130.568 0.092 RESID 48 (A): HA 4.245 4.245 4.704 -0.459 RESID 48 (A): H 9.322 9.322 8.349 0.973 RESID 49 (R): N 120.352 120.352 124.030 -3.678 RESID 49 (R): HA 4.407 4.407 4.517 -0.110 RESID 49 (R): H 8.150 8.150 8.996 -0.846 RESID 50 (G): N 108.819 108.819 114.612 -5.793 RESID 50 (G): H 7.329 7.329 8.509 -1.180 RESID 51 (D): N 121.337 121.337 119.210 2.127 RESID 51 (D): HA 4.561 4.561 4.463 0.098 RESID 51 (D): H 8.090 8.090 6.598 1.492 RESID 52 (W): N 119.227 119.227 121.097 -1.870 RESID 52 (W): HA 4.640 4.640 5.016 -0.376 RESID 52 (W): H 7.812 7.812 6.838 0.974 RESID 53 (N): N 116.695 116.695 121.180 -4.485 RESID 53 (N): HA 4.750 4.750 4.850 -0.100 RESID 53 (N): H 8.310 8.310 8.553 -0.243 RESID 54 (D): N 119.908 119.908 122.024 -2.116 RESID 54 (D): HA 4.819 4.819 4.854 -0.035 RESID 54 (D): H 8.090 8.090 8.447 -0.357 RESID 55 (D): N 121.524 121.524 120.280 1.244 RESID 55 (D): HA 5.023 5.023 4.871 0.152 RESID 55 (D): H 8.520 8.520 8.580 -0.060 RESID 56 (R): N 119.970 119.970 122.756 -2.786 RESID 56 (R): HA 5.291 5.291 4.470 0.821 RESID 56 (R): H 8.533 8.533 8.517 0.016 RESID 57 (C): N 119.286 119.286 123.550 -4.264 RESID 57 (C): HA 4.856 4.856 4.324 0.532 RESID 57 (C): H 9.222 9.222 8.887 0.335 RESID 58 (T): N 113.194 113.194 117.126 -3.932 RESID 58 (T): HA 4.442 4.442 4.240 0.202 RESID 58 (T): H 10.048 10.048 8.985 1.063 RESID 59 (G): N 111.765 111.765 110.091 1.674 RESID 59 (G): H 8.458 8.458 8.092 0.366 RESID 60 (Q): N 114.377 114.377 114.422 -0.045 RESID 60 (Q): HA 4.298 4.298 4.307 -0.009 RESID 60 (Q): H 7.857 7.857 7.872 -0.015 RESID 61 (S): N 110.770 110.770 118.153 -7.383 RESID 61 (S): HA 3.880 3.880 4.042 -0.162 RESID 61 (S): H 6.540 6.540 7.319 -0.779 RESID 62 (A): N 125.565 125.565 124.928 0.637 RESID 62 (A): HA 4.435 4.435 4.248 0.187 RESID 62 (A): H 8.936 8.936 8.533 0.403 RESID 63 (D): N 117.546 117.546 115.613 1.933 RESID 63 (D): HA 4.895 4.895 4.697 0.198 RESID 63 (D): H 8.117 8.117 8.077 0.040 RESID 64 (C): N 121.338 121.338 118.997 2.341 RESID 64 (C): HA 5.441 5.441 4.810 0.631 RESID 64 (C): H 8.868 8.868 8.271 0.597 RESID 65 (P): HA 4.361 4.361 4.736 -0.375 RESID 66 (R): N 119.930 119.930 117.768 2.162 RESID 66 (R): HA 4.386 4.386 4.747 -0.361 RESID 66 (R): H 8.232 8.232 8.130 0.102 RESID 67 (N): N 124.642 124.642 118.313 6.329 RESID 67 (N): HA 4.784 4.784 4.878 -0.094 RESID 67 (N): H 8.887 8.887 8.660 0.227 RESID 68 (P): HA 4.313 4.313 4.384 -0.071 RESID 69 (W): N 118.875 118.875 121.398 -2.523 RESID 69 (W): HA 4.554 4.554 4.688 -0.134 RESID 69 (W): H 7.941 7.941 7.399 0.542 RESID 70 (N): N 119.579 119.579 121.239 -1.660 RESID 70 (N): HA 4.707 4.707 4.592 0.115 RESID 70 (N): H 7.866 7.866 8.118 -0.252 N HA C CA CB H RESID 3 (E): 2.752 -0.100 ----- ----- ----- 0.250 RESID 4 (C): -0.462 0.349 ----- ----- ----- 0.382 RESID 5 (D): -6.484 -0.078 ----- ----- ----- -0.507 RESID 6 (C): -3.740 0.168 ----- ----- ----- -0.810 RESID 7 (S): 2.527 -0.307 ----- ----- ----- 0.832 RESID 8 (S): -1.785 0.291 ----- ----- ----- 0.078 RESID 9 (P): ----- 0.048 ----- ----- ----- ----- RESID 10 (E): -1.042 -0.125 ----- ----- ----- -0.146 RESID 11 (N): 0.828 -0.176 ----- ----- ----- -0.419 RESID 12 (P): ----- 0.234 ----- ----- ----- ----- RESID 13 (C): 0.818 -0.068 ----- ----- ----- -0.351 RESID 14 (C): -6.312 0.008 ----- ----- ----- 0.008 RESID 15 (D): -2.667 -0.075 ----- ----- ----- -0.379 RESID 16 (A): 0.601 0.021 ----- ----- ----- 0.234 RESID 17 (A): -3.888 0.311 ----- ----- ----- 0.371 RESID 18 (T): -1.010 0.194 ----- ----- ----- 0.173 RESID 19 (C): -1.311 0.522 ----- ----- ----- -0.082 RESID 20 (K): -0.341 0.301 ----- ----- ----- 0.188 RESID 21 (L): -0.206 -0.227 ----- ----- ----- 0.691 RESID 22 (R): -1.074 0.112 ----- ----- ----- -0.158 RESID 23 (P): ----- -0.174 ----- ----- ----- ----- RESID 24 (G): 7.225 ----- ----- ----- ----- 0.462 RESID 25 (A): 1.470 0.388 ----- ----- ----- 0.377 RESID 26 (Q): -3.363 0.221 ----- ----- ----- 0.452 RESID 27 (C): -2.365 -0.489 ----- ----- ----- 0.126 RESID 28 (G): -3.910 ----- ----- ----- ----- 0.294 RESID 29 (E): -0.059 0.215 ----- ----- ----- 0.154 RESID 30 (G): -0.611 ----- ----- ----- ----- 0.214 RESID 31 (L): -0.487 0.209 ----- ----- ----- 0.054 RESID 32 (C): -2.100 0.439 ----- ----- ----- -0.377 RESID 33 (C): -0.783 0.004 ----- ----- ----- -0.657 RESID 34 (E): 3.460 0.212 ----- ----- ----- 1.110 RESID 35 (Q): 0.872 0.009 ----- ----- ----- 0.180 RESID 36 (C): -6.919 0.607 ----- ----- ----- 0.037 RESID 37 (K): 2.337 0.286 ----- ----- ----- 0.601 RESID 38 (F): -0.577 0.138 ----- ----- ----- -0.163 RESID 39 (S): 1.541 -0.143 ----- ----- ----- -0.306 RESID 40 (R): 2.697 -0.492 ----- ----- ----- 0.036 RESID 41 (A): 1.032 -0.592 ----- ----- ----- 0.108 RESID 42 (G): 2.123 ----- ----- ----- ----- -0.216 RESID 43 (K): 2.470 -0.377 ----- ----- ----- 0.114 RESID 44 (I): -0.822 -0.092 ----- ----- ----- 0.006 RESID 45 (C): -0.931 0.615 ----- ----- ----- 0.449 RESID 46 (R): 4.411 -0.173 ----- ----- ----- 0.032 RESID 47 (I): 6.441 -0.014 ----- ----- ----- -0.053 RESID 48 (A): 0.092 -0.459 ----- ----- ----- 0.973 RESID 49 (R): -3.678 -0.110 ----- ----- ----- -0.846 RESID 50 (G): -5.793 ----- ----- ----- ----- -1.180 RESID 51 (D): 2.127 0.098 ----- ----- ----- 1.492 RESID 52 (W): -1.870 -0.376 ----- ----- ----- 0.974 RESID 53 (N): -4.485 -0.100 ----- ----- ----- -0.243 RESID 54 (D): -2.116 -0.035 ----- ----- ----- -0.357 RESID 55 (D): 1.244 0.152 ----- ----- ----- -0.060 RESID 56 (R): -2.786 0.821 ----- ----- ----- 0.016 RESID 57 (C): -4.264 0.532 ----- ----- ----- 0.335 RESID 58 (T): -3.932 0.202 ----- ----- ----- 1.063 RESID 59 (G): 1.674 ----- ----- ----- ----- 0.366 RESID 60 (Q): -0.045 -0.009 ----- ----- ----- -0.015 RESID 61 (S): -7.383 -0.162 ----- ----- ----- -0.779 RESID 62 (A): 0.637 0.187 ----- ----- ----- 0.403 RESID 63 (D): 1.933 0.198 ----- ----- ----- 0.040 RESID 64 (C): 2.341 0.631 ----- ----- ----- 0.597 RESID 65 (P): ----- -0.375 ----- ----- ----- ----- RESID 66 (R): 2.162 -0.361 ----- ----- ----- 0.102 RESID 67 (N): 6.329 -0.094 ----- ----- ----- 0.227 RESID 68 (P): ----- -0.071 ----- ----- ----- ----- RESID 69 (W): -2.523 -0.134 ----- ----- ----- 0.542 RESID 70 (N): -1.660 0.115 ----- ----- ----- -0.252 DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 64 Average Difference: 0.484 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 74 Average Difference: -0.090 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 64 Average Difference: -0.104 +/- 0.489 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.019 -0.868 RESID 2 (K): H 8.253 8.253 8.421 -0.168 RESID 3 (E): N 121.214 121.214 119.842 1.372 RESID 3 (E): HA 4.322 4.322 4.542 -0.220 RESID 3 (E): H 8.581 8.581 8.764 -0.183 RESID 4 (C): N 119.597 119.597 118.571 1.026 RESID 4 (C): HA 4.975 4.975 4.974 0.001 RESID 4 (C): H 8.028 8.028 7.958 0.070 RESID 5 (D): N 119.597 119.597 125.537 -5.940 RESID 5 (D): HA 4.817 4.817 4.651 0.166 RESID 5 (D): H 8.690 8.690 9.111 -0.421 RESID 6 (C): N 112.573 112.573 111.349 1.224 RESID 6 (C): HA 4.931 4.931 4.919 0.012 RESID 6 (C): H 6.888 6.888 7.385 -0.497 RESID 7 (S): N 119.349 119.349 114.529 4.820 RESID 7 (S): HA 4.226 4.226 4.493 -0.267 RESID 7 (S): H 9.584 9.584 8.562 1.022 RESID 8 (S): N 115.557 115.557 118.559 -3.002 RESID 8 (S): HA 5.137 5.137 4.863 0.274 RESID 8 (S): H 7.776 7.776 7.750 0.026 RESID 9 (P): HA 4.559 4.559 4.509 0.050 RESID 10 (E): N 116.738 116.738 116.089 0.649 RESID 10 (E): HA 4.294 4.294 4.387 -0.093 RESID 10 (E): H 8.165 8.165 8.078 0.087 RESID 11 (N): N 120.592 120.592 120.039 0.553 RESID 11 (N): HA 4.794 4.794 4.808 -0.014 RESID 11 (N): H 7.175 7.175 7.506 -0.331 RESID 12 (P): HA 4.704 4.704 4.536 0.168 RESID 13 (C): N 117.795 117.795 115.160 2.635 RESID 13 (C): HA 4.648 4.648 4.367 0.281 RESID 13 (C): H 8.847 8.847 9.280 -0.433 RESID 14 (C): N 112.262 112.262 116.154 -3.892 RESID 14 (C): HA 5.056 5.056 5.026 0.030 RESID 14 (C): H 7.448 7.448 7.449 -0.001 RESID 15 (D): N 121.027 121.027 123.212 -2.185 RESID 15 (D): HA 4.570 4.570 4.586 -0.016 RESID 15 (D): H 8.130 8.130 8.661 -0.531 RESID 16 (A): N 130.920 130.920 128.905 2.015 RESID 16 (A): HA 4.148 4.148 4.120 0.028 RESID 16 (A): H 8.915 8.915 8.577 0.338 RESID 17 (A): N 117.732 117.732 121.689 -3.957 RESID 17 (A): HA 4.361 4.361 4.072 0.289 RESID 17 (A): H 8.588 8.588 8.127 0.461 RESID 18 (T): N 105.299 105.299 110.717 -5.418 RESID 18 (T): HA 4.445 4.445 4.269 0.176 RESID 18 (T): H 7.660 7.660 7.779 -0.119 RESID 19 (C): N 119.038 119.038 120.517 -1.479 RESID 19 (C): HA 4.642 4.642 4.167 0.475 RESID 19 (C): H 8.520 8.520 8.075 0.445 RESID 20 (K): N 118.354 118.354 116.682 1.672 RESID 20 (K): HA 4.945 4.945 4.713 0.232 RESID 20 (K): H 7.878 7.878 7.536 0.342 RESID 21 (L): N 120.405 120.405 121.043 -0.638 RESID 21 (L): HA 4.285 4.285 4.431 -0.146 RESID 21 (L): H 9.127 9.127 8.477 0.650 RESID 22 (R): N 122.457 122.457 127.863 -5.406 RESID 22 (R): HA 4.448 4.448 4.422 0.026 RESID 22 (R): H 8.403 8.403 8.344 0.059 RESID 23 (P): HA 4.389 4.389 4.481 -0.092 RESID 24 (G): N 113.629 113.629 107.086 6.543 RESID 24 (G): H 8.752 8.752 8.520 0.232 RESID 25 (A): N 123.389 123.389 124.576 -1.187 RESID 25 (A): HA 4.540 4.540 4.411 0.129 RESID 25 (A): H 7.857 7.857 7.475 0.382 RESID 26 (Q): N 117.396 117.396 117.482 -0.086 RESID 26 (Q): HA 4.113 4.113 4.233 -0.120 RESID 26 (Q): H 8.745 8.745 8.330 0.415 RESID 27 (C): N 113.256 113.256 115.480 -2.224 RESID 27 (C): HA 4.555 4.555 5.192 -0.637 RESID 27 (C): H 7.721 7.721 7.642 0.079 RESID 28 (G): N 104.864 104.864 108.147 -3.283 RESID 28 (G): H 9.086 9.086 8.944 0.142 RESID 29 (E): N 118.034 118.034 118.199 -0.165 RESID 29 (E): HA 4.782 4.782 4.586 0.196 RESID 29 (E): H 7.762 7.762 7.600 0.162 RESID 30 (G): N 108.470 108.470 108.812 -0.342 RESID 30 (G): H 8.315 8.315 8.179 0.136 RESID 31 (L): N 120.903 120.903 121.296 -0.393 RESID 31 (L): HA 4.354 4.354 4.206 0.148 RESID 31 (L): H 8.895 8.895 8.757 0.138 RESID 32 (C): N 114.873 114.873 117.855 -2.982 RESID 32 (C): HA 5.108 5.108 4.604 0.504 RESID 32 (C): H 8.376 8.376 8.571 -0.195 RESID 33 (C): N 121.151 121.151 121.763 -0.612 RESID 33 (C): HA 5.291 5.291 5.366 -0.075 RESID 33 (C): H 7.291 7.291 7.616 -0.325 RESID 34 (E): N 128.487 128.487 124.991 3.496 RESID 34 (E): HA 4.682 4.682 4.478 0.204 RESID 34 (E): H 9.652 9.652 8.821 0.831 RESID 35 (Q): N 125.441 125.441 125.560 -0.119 RESID 35 (Q): HA 3.999 3.999 3.994 0.005 RESID 35 (Q): H 9.373 9.373 9.166 0.207 RESID 36 (C): N 105.424 105.424 111.267 -5.843 RESID 36 (C): HA 4.801 4.801 4.168 0.633 RESID 36 (C): H 8.410 8.410 8.486 -0.076 RESID 37 (K): N 120.965 120.965 118.400 2.565 RESID 37 (K): HA 4.703 4.703 4.769 -0.066 RESID 37 (K): H 7.939 7.939 7.368 0.571 RESID 38 (F): N 119.722 119.722 119.404 0.318 RESID 38 (F): HA 5.141 5.141 4.935 0.206 RESID 38 (F): H 8.192 8.192 8.242 -0.050 RESID 39 (S): N 121.524 121.524 120.617 0.907 RESID 39 (S): HA 4.274 4.274 4.341 -0.067 RESID 39 (S): H 8.963 8.963 9.259 -0.296 RESID 40 (R): N 121.711 121.711 119.888 1.823 RESID 40 (R): HA 4.101 4.101 4.463 -0.362 RESID 40 (R): H 8.485 8.485 8.385 0.100 RESID 41 (A): N 123.576 123.576 123.290 0.286 RESID 41 (A): HA 3.724 3.724 4.399 -0.675 RESID 41 (A): H 8.417 8.417 8.296 0.121 RESID 42 (G): N 110.397 110.397 106.814 3.583 RESID 42 (G): H 8.520 8.520 8.465 0.055 RESID 43 (K): N 122.643 122.643 120.090 2.553 RESID 43 (K): HA 4.149 4.149 4.629 -0.480 RESID 43 (K): H 7.441 7.441 7.331 0.110 RESID 44 (I): N 128.798 128.798 128.838 -0.040 RESID 44 (I): HA 4.122 4.122 4.319 -0.197 RESID 44 (I): H 8.793 8.793 8.843 -0.050 RESID 45 (C): N 123.700 123.700 123.202 0.498 RESID 45 (C): HA 5.172 5.172 4.727 0.445 RESID 45 (C): H 9.325 9.325 8.930 0.395 RESID 46 (R): N 123.265 123.265 118.794 4.471 RESID 46 (R): HA 4.442 4.442 4.580 -0.138 RESID 46 (R): H 7.475 7.475 7.436 0.039 RESID 47 (I): N 127.244 127.244 120.255 6.989 RESID 47 (I): HA 4.254 4.254 4.471 -0.217 RESID 47 (I): H 8.417 8.417 8.436 -0.019 RESID 48 (A): N 130.660 130.660 130.931 -0.271 RESID 48 (A): HA 4.245 4.245 4.433 -0.188 RESID 48 (A): H 9.322 9.322 8.267 1.055 RESID 49 (R): N 120.352 120.352 124.481 -4.129 RESID 49 (R): HA 4.407 4.407 4.385 0.022 RESID 49 (R): H 8.150 8.150 8.824 -0.674 RESID 50 (G): N 108.819 108.819 113.915 -5.096 RESID 50 (G): H 7.329 7.329 8.384 -1.055 RESID 51 (D): N 121.337 121.337 118.607 2.730 RESID 51 (D): HA 4.561 4.561 4.367 0.194 RESID 51 (D): H 8.090 8.090 6.341 1.749 RESID 52 (W): N 119.227 119.227 119.886 -0.659 RESID 52 (W): HA 4.640 4.640 5.041 -0.401 RESID 52 (W): H 7.812 7.812 7.654 0.158 RESID 53 (N): N 116.695 116.695 118.620 -1.925 RESID 53 (N): HA 4.750 4.750 4.988 -0.238 RESID 53 (N): H 8.310 8.310 8.393 -0.083 RESID 54 (D): N 119.908 119.908 118.690 1.218 RESID 54 (D): HA 4.819 4.819 5.044 -0.225 RESID 54 (D): H 8.090 8.090 8.492 -0.402 RESID 55 (D): N 121.524 121.524 119.598 1.926 RESID 55 (D): HA 5.023 5.023 4.850 0.173 RESID 55 (D): H 8.520 8.520 8.809 -0.289 RESID 56 (R): N 119.970 119.970 122.703 -2.733 RESID 56 (R): HA 5.291 5.291 4.730 0.561 RESID 56 (R): H 8.533 8.533 8.132 0.401 RESID 57 (C): N 119.286 119.286 126.118 -6.832 RESID 57 (C): HA 4.856 4.856 4.312 0.544 RESID 57 (C): H 9.222 9.222 9.066 0.156 RESID 58 (T): N 113.194 113.194 116.786 -3.592 RESID 58 (T): HA 4.442 4.442 4.257 0.185 RESID 58 (T): H 10.048 10.048 8.927 1.121 RESID 59 (G): N 111.765 111.765 109.832 1.933 RESID 59 (G): H 8.458 8.458 7.646 0.812 RESID 60 (Q): N 114.377 114.377 117.430 -3.053 RESID 60 (Q): HA 4.298 4.298 4.410 -0.112 RESID 60 (Q): H 7.857 7.857 8.422 -0.565 RESID 61 (S): N 110.770 110.770 113.655 -2.885 RESID 61 (S): HA 3.880 3.880 4.172 -0.292 RESID 61 (S): H 6.540 6.540 7.247 -0.708 RESID 62 (A): N 125.565 125.565 121.005 4.560 RESID 62 (A): HA 4.435 4.435 4.426 0.009 RESID 62 (A): H 8.936 8.936 8.295 0.641 RESID 63 (D): N 117.546 117.546 117.709 -0.163 RESID 63 (D): HA 4.895 4.895 4.721 0.174 RESID 63 (D): H 8.117 8.117 8.098 0.019 RESID 64 (C): N 121.338 121.338 119.089 2.249 RESID 64 (C): HA 5.441 5.441 4.776 0.665 RESID 64 (C): H 8.868 8.868 8.420 0.448 RESID 65 (P): HA 4.361 4.361 4.599 -0.238 RESID 66 (R): N 119.930 119.930 122.352 -2.422 RESID 66 (R): HA 4.386 4.386 4.551 -0.165 RESID 66 (R): H 8.232 8.232 8.433 -0.201 RESID 67 (N): N 124.642 124.642 116.372 8.270 RESID 67 (N): HA 4.784 4.784 4.998 -0.214 RESID 67 (N): H 8.887 8.887 8.322 0.565 RESID 68 (P): HA 4.313 4.313 4.290 0.023 RESID 69 (W): N 118.875 118.875 118.515 0.360 RESID 69 (W): HA 4.554 4.554 4.680 -0.126 RESID 69 (W): H 7.941 7.941 7.099 0.842 RESID 70 (N): N 119.579 119.579 117.229 2.350 RESID 70 (N): HA 4.707 4.707 4.848 -0.141 RESID 70 (N): H 7.866 7.866 8.292 -0.426 N HA C CA CB H RESID 3 (E): 1.372 -0.220 ----- ----- ----- -0.183 RESID 4 (C): 1.026 0.001 ----- ----- ----- 0.070 RESID 5 (D): -5.940 0.166 ----- ----- ----- -0.421 RESID 6 (C): 1.224 0.012 ----- ----- ----- -0.497 RESID 7 (S): 4.820 -0.267 ----- ----- ----- 1.022 RESID 8 (S): -3.002 0.274 ----- ----- ----- 0.026 RESID 9 (P): ----- 0.050 ----- ----- ----- ----- RESID 10 (E): 0.649 -0.093 ----- ----- ----- 0.087 RESID 11 (N): 0.553 -0.014 ----- ----- ----- -0.331 RESID 12 (P): ----- 0.168 ----- ----- ----- ----- RESID 13 (C): 2.635 0.281 ----- ----- ----- -0.433 RESID 14 (C): -3.892 0.030 ----- ----- ----- -0.001 RESID 15 (D): -2.185 -0.016 ----- ----- ----- -0.531 RESID 16 (A): 2.015 0.028 ----- ----- ----- 0.338 RESID 17 (A): -3.957 0.289 ----- ----- ----- 0.461 RESID 18 (T): -5.418 0.176 ----- ----- ----- -0.119 RESID 19 (C): -1.479 0.475 ----- ----- ----- 0.445 RESID 20 (K): 1.672 0.232 ----- ----- ----- 0.342 RESID 21 (L): -0.638 -0.146 ----- ----- ----- 0.650 RESID 22 (R): -5.406 0.026 ----- ----- ----- 0.059 RESID 23 (P): ----- -0.092 ----- ----- ----- ----- RESID 24 (G): 6.543 ----- ----- ----- ----- 0.232 RESID 25 (A): -1.187 0.129 ----- ----- ----- 0.382 RESID 26 (Q): -0.086 -0.120 ----- ----- ----- 0.415 RESID 27 (C): -2.224 -0.637 ----- ----- ----- 0.079 RESID 28 (G): -3.283 ----- ----- ----- ----- 0.142 RESID 29 (E): -0.165 0.196 ----- ----- ----- 0.162 RESID 30 (G): -0.342 ----- ----- ----- ----- 0.136 RESID 31 (L): -0.393 0.148 ----- ----- ----- 0.138 RESID 32 (C): -2.982 0.504 ----- ----- ----- -0.195 RESID 33 (C): -0.612 -0.075 ----- ----- ----- -0.325 RESID 34 (E): 3.496 0.204 ----- ----- ----- 0.831 RESID 35 (Q): -0.119 0.005 ----- ----- ----- 0.207 RESID 36 (C): -5.843 0.633 ----- ----- ----- -0.076 RESID 37 (K): 2.565 -0.066 ----- ----- ----- 0.571 RESID 38 (F): 0.318 0.206 ----- ----- ----- -0.050 RESID 39 (S): 0.907 -0.067 ----- ----- ----- -0.296 RESID 40 (R): 1.823 -0.362 ----- ----- ----- 0.100 RESID 41 (A): 0.286 -0.675 ----- ----- ----- 0.121 RESID 42 (G): 3.583 ----- ----- ----- ----- 0.055 RESID 43 (K): 2.553 -0.480 ----- ----- ----- 0.110 RESID 44 (I): -0.040 -0.197 ----- ----- ----- -0.050 RESID 45 (C): 0.498 0.445 ----- ----- ----- 0.395 RESID 46 (R): 4.471 -0.138 ----- ----- ----- 0.039 RESID 47 (I): 6.989 -0.217 ----- ----- ----- -0.019 RESID 48 (A): -0.271 -0.188 ----- ----- ----- 1.055 RESID 49 (R): -4.129 0.022 ----- ----- ----- -0.674 RESID 50 (G): -5.096 ----- ----- ----- ----- -1.055 RESID 51 (D): 2.730 0.194 ----- ----- ----- 1.749 RESID 52 (W): -0.659 -0.401 ----- ----- ----- 0.158 RESID 53 (N): -1.925 -0.238 ----- ----- ----- -0.083 RESID 54 (D): 1.218 -0.225 ----- ----- ----- -0.402 RESID 55 (D): 1.926 0.173 ----- ----- ----- -0.289 RESID 56 (R): -2.733 0.561 ----- ----- ----- 0.401 RESID 57 (C): -6.832 0.544 ----- ----- ----- 0.156 RESID 58 (T): -3.592 0.185 ----- ----- ----- 1.121 RESID 59 (G): 1.933 ----- ----- ----- ----- 0.812 RESID 60 (Q): -3.053 -0.112 ----- ----- ----- -0.565 RESID 61 (S): -2.885 -0.292 ----- ----- ----- -0.708 RESID 62 (A): 4.560 0.009 ----- ----- ----- 0.641 RESID 63 (D): -0.163 0.174 ----- ----- ----- 0.019 RESID 64 (C): 2.249 0.665 ----- ----- ----- 0.448 RESID 65 (P): ----- -0.238 ----- ----- ----- ----- RESID 66 (R): -2.422 -0.165 ----- ----- ----- -0.201 RESID 67 (N): 8.270 -0.214 ----- ----- ----- 0.565 RESID 68 (P): ----- 0.023 ----- ----- ----- ----- RESID 69 (W): 0.360 -0.126 ----- ----- ----- 0.842 RESID 70 (N): 2.350 -0.141 ----- ----- ----- -0.426 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 64 Average Difference: 0.129 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 74 Average Difference: -0.067 +/- 0.340 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: 0.499 ppm Count: 64 Average Difference: -0.117 +/- 0.489 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.644 -1.493 RESID 2 (K): H 8.253 8.253 8.372 -0.119 RESID 3 (E): N 121.214 121.214 119.389 1.825 RESID 3 (E): HA 4.322 4.322 4.500 -0.177 RESID 3 (E): H 8.581 8.581 8.614 -0.033 RESID 4 (C): N 119.597 119.597 118.865 0.732 RESID 4 (C): HA 4.975 4.975 4.924 0.051 RESID 4 (C): H 8.028 8.028 7.705 0.323 RESID 5 (D): N 119.597 119.597 124.454 -4.857 RESID 5 (D): HA 4.817 4.817 4.654 0.163 RESID 5 (D): H 8.690 8.690 8.821 -0.131 RESID 6 (C): N 112.573 112.573 114.241 -1.668 RESID 6 (C): HA 4.931 4.931 4.904 0.027 RESID 6 (C): H 6.888 6.888 7.422 -0.534 RESID 7 (S): N 119.349 119.349 116.406 2.943 RESID 7 (S): HA 4.226 4.226 4.387 -0.161 RESID 7 (S): H 9.584 9.584 8.641 0.943 RESID 8 (S): N 115.557 115.557 118.908 -3.351 RESID 8 (S): HA 5.137 5.137 4.885 0.252 RESID 8 (S): H 7.776 7.776 7.857 -0.081 RESID 9 (P): HA 4.559 4.559 4.463 0.096 RESID 10 (E): N 116.738 116.738 115.529 1.209 RESID 10 (E): HA 4.294 4.294 4.346 -0.052 RESID 10 (E): H 8.165 8.165 8.258 -0.093 RESID 11 (N): N 120.592 120.592 120.387 0.205 RESID 11 (N): HA 4.794 4.794 4.755 0.039 RESID 11 (N): H 7.175 7.175 7.495 -0.320 RESID 12 (P): HA 4.704 4.704 4.437 0.267 RESID 13 (C): N 117.795 117.795 116.783 1.012 RESID 13 (C): HA 4.648 4.648 4.269 0.379 RESID 13 (C): H 8.847 8.847 8.298 0.549 RESID 14 (C): N 112.262 112.262 115.037 -2.775 RESID 14 (C): HA 5.056 5.056 5.039 0.017 RESID 14 (C): H 7.448 7.448 7.726 -0.278 RESID 15 (D): N 121.027 121.027 124.634 -3.607 RESID 15 (D): HA 4.570 4.570 4.455 0.115 RESID 15 (D): H 8.130 8.130 8.888 -0.758 RESID 16 (A): N 130.920 130.920 127.739 3.181 RESID 16 (A): HA 4.148 4.148 4.158 -0.010 RESID 16 (A): H 8.915 8.915 8.423 0.492 RESID 17 (A): N 117.732 117.732 120.190 -2.458 RESID 17 (A): HA 4.361 4.361 4.219 0.142 RESID 17 (A): H 8.588 8.588 8.200 0.388 RESID 18 (T): N 105.299 105.299 109.619 -4.320 RESID 18 (T): HA 4.445 4.445 4.601 -0.156 RESID 18 (T): H 7.660 7.660 7.831 -0.171 RESID 19 (C): N 119.038 119.038 116.454 2.584 RESID 19 (C): HA 4.642 4.642 4.152 0.490 RESID 19 (C): H 8.520 8.520 7.931 0.589 RESID 20 (K): N 118.354 118.354 118.147 0.207 RESID 20 (K): HA 4.945 4.945 4.593 0.352 RESID 20 (K): H 7.878 7.878 7.335 0.543 RESID 21 (L): N 120.405 120.405 122.070 -1.665 RESID 21 (L): HA 4.285 4.285 4.311 -0.026 RESID 21 (L): H 9.127 9.127 8.624 0.503 RESID 22 (R): N 122.457 122.457 126.559 -4.102 RESID 22 (R): HA 4.448 4.448 4.322 0.126 RESID 22 (R): H 8.403 8.403 8.001 0.402 RESID 23 (P): HA 4.389 4.389 4.527 -0.138 RESID 24 (G): N 113.629 113.629 106.314 7.315 RESID 24 (G): H 8.752 8.752 8.231 0.521 RESID 25 (A): N 123.389 123.389 121.333 2.056 RESID 25 (A): HA 4.540 4.540 4.172 0.368 RESID 25 (A): H 7.857 7.857 7.283 0.574 RESID 26 (Q): N 117.396 117.396 118.435 -1.039 RESID 26 (Q): HA 4.113 4.113 4.210 -0.097 RESID 26 (Q): H 8.745 8.745 8.327 0.418 RESID 27 (C): N 113.256 113.256 112.094 1.162 RESID 27 (C): HA 4.555 4.555 4.798 -0.243 RESID 27 (C): H 7.721 7.721 7.089 0.632 RESID 28 (G): N 104.864 104.864 109.143 -4.279 RESID 28 (G): H 9.086 9.086 8.982 0.104 RESID 29 (E): N 118.034 118.034 117.523 0.511 RESID 29 (E): HA 4.782 4.782 4.550 0.232 RESID 29 (E): H 7.762 7.762 7.728 0.034 RESID 30 (G): N 108.470 108.470 106.932 1.538 RESID 30 (G): H 8.315 8.315 8.016 0.299 RESID 31 (L): N 120.903 120.903 120.674 0.229 RESID 31 (L): HA 4.354 4.354 4.306 0.048 RESID 31 (L): H 8.895 8.895 8.664 0.231 RESID 32 (C): N 114.873 114.873 116.034 -1.161 RESID 32 (C): HA 5.108 5.108 4.564 0.544 RESID 32 (C): H 8.376 8.376 8.769 -0.393 RESID 33 (C): N 121.151 121.151 122.516 -1.365 RESID 33 (C): HA 5.291 5.291 4.787 0.504 RESID 33 (C): H 7.291 7.291 8.295 -1.004 RESID 34 (E): N 128.487 128.487 128.892 -0.405 RESID 34 (E): HA 4.682 4.682 4.526 0.156 RESID 34 (E): H 9.652 9.652 8.188 1.464 RESID 35 (Q): N 125.441 125.441 122.254 3.187 RESID 35 (Q): HA 3.999 3.999 3.974 0.025 RESID 35 (Q): H 9.373 9.373 9.116 0.257 RESID 36 (C): N 105.424 105.424 114.012 -8.588 RESID 36 (C): HA 4.801 4.801 4.176 0.625 RESID 36 (C): H 8.410 8.410 8.388 0.022 RESID 37 (K): N 120.965 120.965 117.911 3.054 RESID 37 (K): HA 4.703 4.703 4.483 0.220 RESID 37 (K): H 7.939 7.939 7.727 0.212 RESID 38 (F): N 119.722 119.722 120.208 -0.486 RESID 38 (F): HA 5.141 5.141 4.550 0.591 RESID 38 (F): H 8.192 8.192 8.475 -0.283 RESID 39 (S): N 121.524 121.524 119.254 2.270 RESID 39 (S): HA 4.274 4.274 4.407 -0.133 RESID 39 (S): H 8.963 8.963 8.115 0.848 RESID 40 (R): N 121.711 121.711 119.828 1.883 RESID 40 (R): HA 4.101 4.101 4.425 -0.324 RESID 40 (R): H 8.485 8.485 8.601 -0.116 RESID 41 (A): N 123.576 123.576 121.611 1.965 RESID 41 (A): HA 3.724 3.724 4.540 -0.816 RESID 41 (A): H 8.417 8.417 8.281 0.136 RESID 42 (G): N 110.397 110.397 109.415 0.982 RESID 42 (G): H 8.520 8.520 8.828 -0.308 RESID 43 (K): N 122.643 122.643 120.115 2.528 RESID 43 (K): HA 4.149 4.149 4.605 -0.456 RESID 43 (K): H 7.441 7.441 7.337 0.104 RESID 44 (I): N 128.798 128.798 126.613 2.185 RESID 44 (I): HA 4.122 4.122 4.459 -0.337 RESID 44 (I): H 8.793 8.793 8.711 0.082 RESID 45 (C): N 123.700 123.700 123.411 0.289 RESID 45 (C): HA 5.172 5.172 4.664 0.508 RESID 45 (C): H 9.325 9.325 9.184 0.141 RESID 46 (R): N 123.265 123.265 118.332 4.933 RESID 46 (R): HA 4.442 4.442 4.586 -0.144 RESID 46 (R): H 7.475 7.475 7.450 0.025 RESID 47 (I): N 127.244 127.244 119.879 7.365 RESID 47 (I): HA 4.254 4.254 4.320 -0.066 RESID 47 (I): H 8.417 8.417 8.503 -0.086 RESID 48 (A): N 130.660 130.660 129.335 1.325 RESID 48 (A): HA 4.245 4.245 4.709 -0.464 RESID 48 (A): H 9.322 9.322 8.564 0.758 RESID 49 (R): N 120.352 120.352 125.652 -5.300 RESID 49 (R): HA 4.407 4.407 4.235 0.172 RESID 49 (R): H 8.150 8.150 8.862 -0.712 RESID 50 (G): N 108.819 108.819 113.812 -4.993 RESID 50 (G): H 7.329 7.329 8.145 -0.816 RESID 51 (D): N 121.337 121.337 119.691 1.646 RESID 51 (D): HA 4.561 4.561 4.482 0.079 RESID 51 (D): H 8.090 8.090 6.105 1.985 RESID 52 (W): N 119.227 119.227 120.298 -1.071 RESID 52 (W): HA 4.640 4.640 5.061 -0.421 RESID 52 (W): H 7.812 7.812 6.953 0.859 RESID 53 (N): N 116.695 116.695 120.952 -4.257 RESID 53 (N): HA 4.750 4.750 4.793 -0.043 RESID 53 (N): H 8.310 8.310 8.557 -0.247 RESID 54 (D): N 119.908 119.908 122.120 -2.212 RESID 54 (D): HA 4.819 4.819 4.649 0.170 RESID 54 (D): H 8.090 8.090 8.462 -0.372 RESID 55 (D): N 121.524 121.524 120.842 0.682 RESID 55 (D): HA 5.023 5.023 4.883 0.140 RESID 55 (D): H 8.520 8.520 8.453 0.067 RESID 56 (R): N 119.970 119.970 123.356 -3.386 RESID 56 (R): HA 5.291 5.291 4.967 0.324 RESID 56 (R): H 8.533 8.533 8.418 0.115 RESID 57 (C): N 119.286 119.286 124.277 -4.991 RESID 57 (C): HA 4.856 4.856 4.436 0.420 RESID 57 (C): H 9.222 9.222 9.081 0.141 RESID 58 (T): N 113.194 113.194 115.898 -2.704 RESID 58 (T): HA 4.442 4.442 4.114 0.328 RESID 58 (T): H 10.048 10.048 9.030 1.018 RESID 59 (G): N 111.765 111.765 108.711 3.054 RESID 59 (G): H 8.458 8.458 8.433 0.025 RESID 60 (Q): N 114.377 114.377 120.679 -6.302 RESID 60 (Q): HA 4.298 4.298 3.968 0.330 RESID 60 (Q): H 7.857 7.857 7.866 -0.009 RESID 61 (S): N 110.770 110.770 115.803 -5.033 RESID 61 (S): HA 3.880 3.880 4.289 -0.409 RESID 61 (S): H 6.540 6.540 7.704 -1.164 RESID 62 (A): N 125.565 125.565 128.507 -2.942 RESID 62 (A): HA 4.435 4.435 4.253 0.182 RESID 62 (A): H 8.936 8.936 8.702 0.234 RESID 63 (D): N 117.546 117.546 115.626 1.920 RESID 63 (D): HA 4.895 4.895 4.715 0.180 RESID 63 (D): H 8.117 8.117 7.983 0.134 RESID 64 (C): N 121.338 121.338 118.297 3.041 RESID 64 (C): HA 5.441 5.441 4.730 0.711 RESID 64 (C): H 8.868 8.868 8.313 0.555 RESID 65 (P): HA 4.361 4.361 4.579 -0.218 RESID 66 (R): N 119.930 119.930 121.935 -2.005 RESID 66 (R): HA 4.386 4.386 4.485 -0.099 RESID 66 (R): H 8.232 8.232 8.414 -0.182 RESID 67 (N): N 124.642 124.642 118.265 6.377 RESID 67 (N): HA 4.784 4.784 5.003 -0.219 RESID 67 (N): H 8.887 8.887 8.445 0.442 RESID 68 (P): HA 4.313 4.313 4.122 0.191 RESID 69 (W): N 118.875 118.875 119.111 -0.236 RESID 69 (W): HA 4.554 4.554 4.666 -0.112 RESID 69 (W): H 7.941 7.941 7.112 0.829 RESID 70 (N): N 119.579 119.579 116.030 3.549 RESID 70 (N): HA 4.707 4.707 4.535 0.172 RESID 70 (N): H 7.866 7.866 8.033 -0.167 N HA C CA CB H RESID 3 (E): 1.825 -0.177 ----- ----- ----- -0.033 RESID 4 (C): 0.732 0.051 ----- ----- ----- 0.323 RESID 5 (D): -4.857 0.163 ----- ----- ----- -0.131 RESID 6 (C): -1.668 0.027 ----- ----- ----- -0.534 RESID 7 (S): 2.943 -0.161 ----- ----- ----- 0.943 RESID 8 (S): -3.351 0.252 ----- ----- ----- -0.081 RESID 9 (P): ----- 0.096 ----- ----- ----- ----- RESID 10 (E): 1.209 -0.052 ----- ----- ----- -0.093 RESID 11 (N): 0.205 0.039 ----- ----- ----- -0.320 RESID 12 (P): ----- 0.267 ----- ----- ----- ----- RESID 13 (C): 1.012 0.379 ----- ----- ----- 0.549 RESID 14 (C): -2.775 0.017 ----- ----- ----- -0.278 RESID 15 (D): -3.607 0.115 ----- ----- ----- -0.758 RESID 16 (A): 3.181 -0.010 ----- ----- ----- 0.492 RESID 17 (A): -2.458 0.142 ----- ----- ----- 0.388 RESID 18 (T): -4.320 -0.156 ----- ----- ----- -0.171 RESID 19 (C): 2.584 0.490 ----- ----- ----- 0.589 RESID 20 (K): 0.207 0.352 ----- ----- ----- 0.543 RESID 21 (L): -1.665 -0.026 ----- ----- ----- 0.503 RESID 22 (R): -4.102 0.126 ----- ----- ----- 0.402 RESID 23 (P): ----- -0.138 ----- ----- ----- ----- RESID 24 (G): 7.315 ----- ----- ----- ----- 0.521 RESID 25 (A): 2.056 0.368 ----- ----- ----- 0.574 RESID 26 (Q): -1.039 -0.097 ----- ----- ----- 0.418 RESID 27 (C): 1.162 -0.243 ----- ----- ----- 0.632 RESID 28 (G): -4.279 ----- ----- ----- ----- 0.104 RESID 29 (E): 0.511 0.232 ----- ----- ----- 0.034 RESID 30 (G): 1.538 ----- ----- ----- ----- 0.299 RESID 31 (L): 0.229 0.048 ----- ----- ----- 0.231 RESID 32 (C): -1.161 0.544 ----- ----- ----- -0.393 RESID 33 (C): -1.365 0.504 ----- ----- ----- -1.004 RESID 34 (E): -0.405 0.156 ----- ----- ----- 1.464 RESID 35 (Q): 3.187 0.025 ----- ----- ----- 0.257 RESID 36 (C): -8.588 0.625 ----- ----- ----- 0.022 RESID 37 (K): 3.054 0.220 ----- ----- ----- 0.212 RESID 38 (F): -0.486 0.591 ----- ----- ----- -0.283 RESID 39 (S): 2.270 -0.133 ----- ----- ----- 0.848 RESID 40 (R): 1.883 -0.324 ----- ----- ----- -0.116 RESID 41 (A): 1.965 -0.816 ----- ----- ----- 0.136 RESID 42 (G): 0.982 ----- ----- ----- ----- -0.308 RESID 43 (K): 2.528 -0.456 ----- ----- ----- 0.104 RESID 44 (I): 2.185 -0.337 ----- ----- ----- 0.082 RESID 45 (C): 0.289 0.508 ----- ----- ----- 0.141 RESID 46 (R): 4.933 -0.144 ----- ----- ----- 0.025 RESID 47 (I): 7.365 -0.066 ----- ----- ----- -0.086 RESID 48 (A): 1.325 -0.464 ----- ----- ----- 0.758 RESID 49 (R): -5.300 0.172 ----- ----- ----- -0.712 RESID 50 (G): -4.993 ----- ----- ----- ----- -0.816 RESID 51 (D): 1.646 0.079 ----- ----- ----- 1.985 RESID 52 (W): -1.071 -0.421 ----- ----- ----- 0.859 RESID 53 (N): -4.257 -0.043 ----- ----- ----- -0.247 RESID 54 (D): -2.212 0.170 ----- ----- ----- -0.372 RESID 55 (D): 0.682 0.140 ----- ----- ----- 0.067 RESID 56 (R): -3.386 0.324 ----- ----- ----- 0.115 RESID 57 (C): -4.991 0.420 ----- ----- ----- 0.141 RESID 58 (T): -2.704 0.328 ----- ----- ----- 1.018 RESID 59 (G): 3.054 ----- ----- ----- ----- 0.025 RESID 60 (Q): -6.302 0.330 ----- ----- ----- -0.009 RESID 61 (S): -5.033 -0.409 ----- ----- ----- -1.164 RESID 62 (A): -2.942 0.182 ----- ----- ----- 0.234 RESID 63 (D): 1.920 0.180 ----- ----- ----- 0.134 RESID 64 (C): 3.041 0.711 ----- ----- ----- 0.555 RESID 65 (P): ----- -0.218 ----- ----- ----- ----- RESID 66 (R): -2.005 -0.099 ----- ----- ----- -0.182 RESID 67 (N): 6.377 -0.219 ----- ----- ----- 0.442 RESID 68 (P): ----- 0.191 ----- ----- ----- ----- RESID 69 (W): -0.236 -0.112 ----- ----- ----- 0.829 RESID 70 (N): 3.549 0.172 ----- ----- ----- -0.167 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 64 Average Difference: 0.220 +/- 3.319 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 74 Average Difference: -0.117 +/- 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: 0.558 ppm Count: 64 Average Difference: -0.150 +/- 0.542 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 125.228 -4.077 RESID 2 (K): H 8.253 8.253 8.272 -0.019 RESID 3 (E): N 121.214 121.214 121.051 0.163 RESID 3 (E): HA 4.322 4.322 4.388 -0.066 RESID 3 (E): H 8.581 8.581 8.561 0.020 RESID 4 (C): N 119.597 119.597 120.995 -1.398 RESID 4 (C): HA 4.975 4.975 4.845 0.130 RESID 4 (C): H 8.028 8.028 8.041 -0.013 RESID 5 (D): N 119.597 119.597 124.688 -5.091 RESID 5 (D): HA 4.817 4.817 4.770 0.047 RESID 5 (D): H 8.690 8.690 9.082 -0.392 RESID 6 (C): N 112.573 112.573 112.735 -0.162 RESID 6 (C): HA 4.931 4.931 4.815 0.116 RESID 6 (C): H 6.888 6.888 7.288 -0.400 RESID 7 (S): N 119.349 119.349 115.213 4.136 RESID 7 (S): HA 4.226 4.226 4.579 -0.353 RESID 7 (S): H 9.584 9.584 8.444 1.140 RESID 8 (S): N 115.557 115.557 118.597 -3.040 RESID 8 (S): HA 5.137 5.137 4.909 0.228 RESID 8 (S): H 7.776 7.776 7.791 -0.015 RESID 9 (P): HA 4.559 4.559 4.481 0.078 RESID 10 (E): N 116.738 116.738 116.074 0.664 RESID 10 (E): HA 4.294 4.294 4.354 -0.060 RESID 10 (E): H 8.165 8.165 8.237 -0.072 RESID 11 (N): N 120.592 120.592 120.748 -0.156 RESID 11 (N): HA 4.794 4.794 4.804 -0.010 RESID 11 (N): H 7.175 7.175 7.595 -0.420 RESID 12 (P): HA 4.704 4.704 4.690 0.014 RESID 13 (C): N 117.795 117.795 114.841 2.954 RESID 13 (C): HA 4.648 4.648 4.678 -0.030 RESID 13 (C): H 8.847 8.847 9.344 -0.497 RESID 14 (C): N 112.262 112.262 117.450 -5.188 RESID 14 (C): HA 5.056 5.056 4.969 0.087 RESID 14 (C): H 7.448 7.448 7.470 -0.022 RESID 15 (D): N 121.027 121.027 123.501 -2.474 RESID 15 (D): HA 4.570 4.570 4.599 -0.029 RESID 15 (D): H 8.130 8.130 8.961 -0.831 RESID 16 (A): N 130.920 130.920 129.282 1.638 RESID 16 (A): HA 4.148 4.148 4.092 0.056 RESID 16 (A): H 8.915 8.915 8.595 0.320 RESID 17 (A): N 117.732 117.732 121.567 -3.835 RESID 17 (A): HA 4.361 4.361 4.017 0.344 RESID 17 (A): H 8.588 8.588 8.207 0.381 RESID 18 (T): N 105.299 105.299 110.973 -5.674 RESID 18 (T): HA 4.445 4.445 4.230 0.215 RESID 18 (T): H 7.660 7.660 7.780 -0.120 RESID 19 (C): N 119.038 119.038 120.773 -1.735 RESID 19 (C): HA 4.642 4.642 4.165 0.477 RESID 19 (C): H 8.520 8.520 8.120 0.400 RESID 20 (K): N 118.354 118.354 116.829 1.525 RESID 20 (K): HA 4.945 4.945 4.681 0.264 RESID 20 (K): H 7.878 7.878 7.461 0.417 RESID 21 (L): N 120.405 120.405 121.595 -1.190 RESID 21 (L): HA 4.285 4.285 4.424 -0.139 RESID 21 (L): H 9.127 9.127 8.720 0.407 RESID 22 (R): N 122.457 122.457 126.508 -4.051 RESID 22 (R): HA 4.448 4.448 4.457 -0.009 RESID 22 (R): H 8.403 8.403 8.130 0.273 RESID 23 (P): HA 4.389 4.389 4.547 -0.158 RESID 24 (G): N 113.629 113.629 107.501 6.128 RESID 24 (G): H 8.752 8.752 8.478 0.274 RESID 25 (A): N 123.389 123.389 122.230 1.159 RESID 25 (A): HA 4.540 4.540 4.435 0.105 RESID 25 (A): H 7.857 7.857 8.107 -0.250 RESID 26 (Q): N 117.396 117.396 117.586 -0.190 RESID 26 (Q): HA 4.113 4.113 4.306 -0.193 RESID 26 (Q): H 8.745 8.745 8.405 0.340 RESID 27 (C): N 113.256 113.256 115.385 -2.129 RESID 27 (C): HA 4.555 4.555 4.804 -0.249 RESID 27 (C): H 7.721 7.721 7.389 0.332 RESID 28 (G): N 104.864 104.864 107.442 -2.578 RESID 28 (G): H 9.086 9.086 8.693 0.393 RESID 29 (E): N 118.034 118.034 117.900 0.134 RESID 29 (E): HA 4.782 4.782 4.595 0.187 RESID 29 (E): H 7.762 7.762 7.813 -0.051 RESID 30 (G): N 108.470 108.470 108.069 0.401 RESID 30 (G): H 8.315 8.315 8.118 0.197 RESID 31 (L): N 120.903 120.903 120.322 0.581 RESID 31 (L): HA 4.354 4.354 4.260 0.094 RESID 31 (L): H 8.895 8.895 8.684 0.211 RESID 32 (C): N 114.873 114.873 115.321 -0.448 RESID 32 (C): HA 5.108 5.108 4.680 0.428 RESID 32 (C): H 8.376 8.376 8.927 -0.551 RESID 33 (C): N 121.151 121.151 121.452 -0.301 RESID 33 (C): HA 5.291 5.291 5.555 -0.264 RESID 33 (C): H 7.291 7.291 7.922 -0.631 RESID 34 (E): N 128.487 128.487 124.561 3.926 RESID 34 (E): HA 4.682 4.682 4.611 0.071 RESID 34 (E): H 9.652 9.652 8.503 1.149 RESID 35 (Q): N 125.441 125.441 120.078 5.363 RESID 35 (Q): HA 3.999 3.999 3.939 0.060 RESID 35 (Q): H 9.373 9.373 9.085 0.288 RESID 36 (C): N 105.424 105.424 109.630 -4.206 RESID 36 (C): HA 4.801 4.801 3.961 0.840 RESID 36 (C): H 8.410 8.410 8.599 -0.189 RESID 37 (K): N 120.965 120.965 118.403 2.562 RESID 37 (K): HA 4.703 4.703 4.530 0.173 RESID 37 (K): H 7.939 7.939 7.585 0.354 RESID 38 (F): N 119.722 119.722 119.515 0.207 RESID 38 (F): HA 5.141 5.141 4.952 0.189 RESID 38 (F): H 8.192 8.192 8.406 -0.214 RESID 39 (S): N 121.524 121.524 121.136 0.388 RESID 39 (S): HA 4.274 4.274 4.447 -0.173 RESID 39 (S): H 8.963 8.963 9.170 -0.207 RESID 40 (R): N 121.711 121.711 119.555 2.156 RESID 40 (R): HA 4.101 4.101 4.525 -0.424 RESID 40 (R): H 8.485 8.485 8.403 0.082 RESID 41 (A): N 123.576 123.576 122.374 1.202 RESID 41 (A): HA 3.724 3.724 4.575 -0.851 RESID 41 (A): H 8.417 8.417 8.323 0.094 RESID 42 (G): N 110.397 110.397 107.653 2.744 RESID 42 (G): H 8.520 8.520 8.484 0.036 RESID 43 (K): N 122.643 122.643 120.246 2.397 RESID 43 (K): HA 4.149 4.149 4.493 -0.344 RESID 43 (K): H 7.441 7.441 7.316 0.125 RESID 44 (I): N 128.798 128.798 128.983 -0.185 RESID 44 (I): HA 4.122 4.122 4.361 -0.239 RESID 44 (I): H 8.793 8.793 8.702 0.091 RESID 45 (C): N 123.700 123.700 126.168 -2.468 RESID 45 (C): HA 5.172 5.172 4.350 0.822 RESID 45 (C): H 9.325 9.325 8.568 0.757 RESID 46 (R): N 123.265 123.265 117.641 5.624 RESID 46 (R): HA 4.442 4.442 4.643 -0.201 RESID 46 (R): H 7.475 7.475 7.348 0.127 RESID 47 (I): N 127.244 127.244 119.331 7.913 RESID 47 (I): HA 4.254 4.254 4.234 0.020 RESID 47 (I): H 8.417 8.417 8.393 0.024 RESID 48 (A): N 130.660 130.660 128.298 2.362 RESID 48 (A): HA 4.245 4.245 4.899 -0.654 RESID 48 (A): H 9.322 9.322 8.183 1.139 RESID 49 (R): N 120.352 120.352 119.439 0.913 RESID 49 (R): HA 4.407 4.407 4.443 -0.036 RESID 49 (R): H 8.150 8.150 8.655 -0.505 RESID 50 (G): N 108.819 108.819 113.687 -4.868 RESID 50 (G): H 7.329 7.329 8.423 -1.094 RESID 51 (D): N 121.337 121.337 117.162 4.175 RESID 51 (D): HA 4.561 4.561 4.359 0.202 RESID 51 (D): H 8.090 8.090 7.218 0.872 RESID 52 (W): N 119.227 119.227 121.188 -1.961 RESID 52 (W): HA 4.640 4.640 4.569 0.071 RESID 52 (W): H 7.812 7.812 7.334 0.478 RESID 53 (N): N 116.695 116.695 120.063 -3.368 RESID 53 (N): HA 4.750 4.750 4.579 0.171 RESID 53 (N): H 8.310 8.310 8.495 -0.185 RESID 54 (D): N 119.908 119.908 120.512 -0.604 RESID 54 (D): HA 4.819 4.819 4.651 0.168 RESID 54 (D): H 8.090 8.090 8.507 -0.417 RESID 55 (D): N 121.524 121.524 120.158 1.366 RESID 55 (D): HA 5.023 5.023 4.897 0.126 RESID 55 (D): H 8.520 8.520 8.382 0.138 RESID 56 (R): N 119.970 119.970 121.767 -1.797 RESID 56 (R): HA 5.291 5.291 4.817 0.474 RESID 56 (R): H 8.533 8.533 8.456 0.077 RESID 57 (C): N 119.286 119.286 122.915 -3.629 RESID 57 (C): HA 4.856 4.856 4.387 0.469 RESID 57 (C): H 9.222 9.222 8.962 0.260 RESID 58 (T): N 113.194 113.194 117.360 -4.166 RESID 58 (T): HA 4.442 4.442 4.162 0.280 RESID 58 (T): H 10.048 10.048 8.946 1.102 RESID 59 (G): N 111.765 111.765 108.894 2.871 RESID 59 (G): H 8.458 8.458 8.651 -0.193 RESID 60 (Q): N 114.377 114.377 117.445 -3.068 RESID 60 (Q): HA 4.298 4.298 4.043 0.255 RESID 60 (Q): H 7.857 7.857 8.110 -0.253 RESID 61 (S): N 110.770 110.770 114.877 -4.107 RESID 61 (S): HA 3.880 3.880 4.280 -0.400 RESID 61 (S): H 6.540 6.540 7.402 -0.862 RESID 62 (A): N 125.565 125.565 129.980 -4.415 RESID 62 (A): HA 4.435 4.435 4.330 0.105 RESID 62 (A): H 8.936 8.936 8.777 0.159 RESID 63 (D): N 117.546 117.546 115.446 2.100 RESID 63 (D): HA 4.895 4.895 4.750 0.145 RESID 63 (D): H 8.117 8.117 7.991 0.126 RESID 64 (C): N 121.338 121.338 118.968 2.370 RESID 64 (C): HA 5.441 5.441 4.821 0.620 RESID 64 (C): H 8.868 8.868 8.306 0.562 RESID 65 (P): HA 4.361 4.361 4.529 -0.168 RESID 66 (R): N 119.930 119.930 120.967 -1.037 RESID 66 (R): HA 4.386 4.386 4.469 -0.083 RESID 66 (R): H 8.232 8.232 8.127 0.105 RESID 67 (N): N 124.642 124.642 118.670 5.972 RESID 67 (N): HA 4.784 4.784 4.523 0.261 RESID 67 (N): H 8.887 8.887 8.453 0.434 RESID 68 (P): HA 4.313 4.313 4.384 -0.071 RESID 69 (W): N 118.875 118.875 116.071 2.804 RESID 69 (W): HA 4.554 4.554 4.620 -0.066 RESID 69 (W): H 7.941 7.941 7.303 0.638 RESID 70 (N): N 119.579 119.579 119.715 -0.136 RESID 70 (N): HA 4.707 4.707 4.154 0.553 RESID 70 (N): H 7.866 7.866 7.238 0.628 N HA C CA CB H RESID 3 (E): 0.163 -0.066 ----- ----- ----- 0.020 RESID 4 (C): -1.398 0.130 ----- ----- ----- -0.013 RESID 5 (D): -5.091 0.047 ----- ----- ----- -0.392 RESID 6 (C): -0.162 0.116 ----- ----- ----- -0.400 RESID 7 (S): 4.136 -0.353 ----- ----- ----- 1.140 RESID 8 (S): -3.040 0.228 ----- ----- ----- -0.015 RESID 9 (P): ----- 0.078 ----- ----- ----- ----- RESID 10 (E): 0.664 -0.060 ----- ----- ----- -0.072 RESID 11 (N): -0.156 -0.010 ----- ----- ----- -0.420 RESID 12 (P): ----- 0.014 ----- ----- ----- ----- RESID 13 (C): 2.954 -0.030 ----- ----- ----- -0.497 RESID 14 (C): -5.188 0.087 ----- ----- ----- -0.022 RESID 15 (D): -2.474 -0.029 ----- ----- ----- -0.831 RESID 16 (A): 1.638 0.056 ----- ----- ----- 0.320 RESID 17 (A): -3.835 0.344 ----- ----- ----- 0.381 RESID 18 (T): -5.674 0.215 ----- ----- ----- -0.120 RESID 19 (C): -1.735 0.477 ----- ----- ----- 0.400 RESID 20 (K): 1.525 0.264 ----- ----- ----- 0.417 RESID 21 (L): -1.190 -0.139 ----- ----- ----- 0.407 RESID 22 (R): -4.051 -0.009 ----- ----- ----- 0.273 RESID 23 (P): ----- -0.158 ----- ----- ----- ----- RESID 24 (G): 6.128 ----- ----- ----- ----- 0.274 RESID 25 (A): 1.159 0.105 ----- ----- ----- -0.250 RESID 26 (Q): -0.190 -0.193 ----- ----- ----- 0.340 RESID 27 (C): -2.129 -0.249 ----- ----- ----- 0.332 RESID 28 (G): -2.578 ----- ----- ----- ----- 0.393 RESID 29 (E): 0.134 0.187 ----- ----- ----- -0.051 RESID 30 (G): 0.401 ----- ----- ----- ----- 0.197 RESID 31 (L): 0.581 0.094 ----- ----- ----- 0.211 RESID 32 (C): -0.448 0.428 ----- ----- ----- -0.551 RESID 33 (C): -0.301 -0.264 ----- ----- ----- -0.631 RESID 34 (E): 3.926 0.071 ----- ----- ----- 1.149 RESID 35 (Q): 5.363 0.060 ----- ----- ----- 0.288 RESID 36 (C): -4.206 0.840 ----- ----- ----- -0.189 RESID 37 (K): 2.562 0.173 ----- ----- ----- 0.354 RESID 38 (F): 0.207 0.189 ----- ----- ----- -0.214 RESID 39 (S): 0.388 -0.173 ----- ----- ----- -0.207 RESID 40 (R): 2.156 -0.424 ----- ----- ----- 0.082 RESID 41 (A): 1.202 -0.851 ----- ----- ----- 0.094 RESID 42 (G): 2.744 ----- ----- ----- ----- 0.036 RESID 43 (K): 2.397 -0.344 ----- ----- ----- 0.125 RESID 44 (I): -0.185 -0.239 ----- ----- ----- 0.091 RESID 45 (C): -2.468 0.822 ----- ----- ----- 0.757 RESID 46 (R): 5.624 -0.201 ----- ----- ----- 0.127 RESID 47 (I): 7.913 0.020 ----- ----- ----- 0.024 RESID 48 (A): 2.362 -0.654 ----- ----- ----- 1.139 RESID 49 (R): 0.913 -0.036 ----- ----- ----- -0.505 RESID 50 (G): -4.868 ----- ----- ----- ----- -1.094 RESID 51 (D): 4.175 0.202 ----- ----- ----- 0.872 RESID 52 (W): -1.961 0.071 ----- ----- ----- 0.478 RESID 53 (N): -3.368 0.171 ----- ----- ----- -0.185 RESID 54 (D): -0.604 0.168 ----- ----- ----- -0.417 RESID 55 (D): 1.366 0.126 ----- ----- ----- 0.138 RESID 56 (R): -1.797 0.474 ----- ----- ----- 0.077 RESID 57 (C): -3.629 0.469 ----- ----- ----- 0.260 RESID 58 (T): -4.166 0.280 ----- ----- ----- 1.102 RESID 59 (G): 2.871 ----- ----- ----- ----- -0.193 RESID 60 (Q): -3.068 0.255 ----- ----- ----- -0.253 RESID 61 (S): -4.107 -0.400 ----- ----- ----- -0.862 RESID 62 (A): -4.415 0.105 ----- ----- ----- 0.159 RESID 63 (D): 2.100 0.145 ----- ----- ----- 0.126 RESID 64 (C): 2.370 0.620 ----- ----- ----- 0.562 RESID 65 (P): ----- -0.168 ----- ----- ----- ----- RESID 66 (R): -1.037 -0.083 ----- ----- ----- 0.105 RESID 67 (N): 5.972 0.261 ----- ----- ----- 0.434 RESID 68 (P): ----- -0.071 ----- ----- ----- ----- RESID 69 (W): 2.804 -0.066 ----- ----- ----- 0.638 RESID 70 (N): -0.136 0.553 ----- ----- ----- 0.628 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 64 Average Difference: 0.076 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 74 Average Difference: -0.107 +/- 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: 0.478 ppm Count: 64 Average Difference: -0.102 +/- 0.470 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.546 0.605 RESID 2 (K): H 8.253 8.253 8.153 0.100 RESID 3 (E): N 121.214 121.214 117.130 4.084 RESID 3 (E): HA 4.322 4.322 4.550 -0.228 RESID 3 (E): H 8.581 8.581 7.854 0.727 RESID 4 (C): N 119.597 119.597 123.646 -4.049 RESID 4 (C): HA 4.975 4.975 4.801 0.174 RESID 4 (C): H 8.028 8.028 8.861 -0.833 RESID 5 (D): N 119.597 119.597 125.024 -5.427 RESID 5 (D): HA 4.817 4.817 4.835 -0.018 RESID 5 (D): H 8.690 8.690 9.088 -0.398 RESID 6 (C): N 112.573 112.573 115.679 -3.106 RESID 6 (C): HA 4.931 4.931 4.790 0.141 RESID 6 (C): H 6.888 6.888 7.510 -0.622 RESID 7 (S): N 119.349 119.349 116.461 2.888 RESID 7 (S): HA 4.226 4.226 4.584 -0.358 RESID 7 (S): H 9.584 9.584 9.044 0.540 RESID 8 (S): N 115.557 115.557 117.563 -2.006 RESID 8 (S): HA 5.137 5.137 4.895 0.242 RESID 8 (S): H 7.776 7.776 7.566 0.210 RESID 9 (P): HA 4.559 4.559 4.434 0.125 RESID 10 (E): N 116.738 116.738 118.096 -1.358 RESID 10 (E): HA 4.294 4.294 4.389 -0.095 RESID 10 (E): H 8.165 8.165 8.119 0.046 RESID 11 (N): N 120.592 120.592 118.318 2.274 RESID 11 (N): HA 4.794 4.794 4.986 -0.192 RESID 11 (N): H 7.175 7.175 7.544 -0.369 RESID 12 (P): HA 4.704 4.704 4.494 0.210 RESID 13 (C): N 117.795 117.795 117.826 -0.031 RESID 13 (C): HA 4.648 4.648 4.415 0.233 RESID 13 (C): H 8.847 8.847 7.855 0.992 RESID 14 (C): N 112.262 112.262 116.152 -3.890 RESID 14 (C): HA 5.056 5.056 4.839 0.217 RESID 14 (C): H 7.448 7.448 7.777 -0.329 RESID 15 (D): N 121.027 121.027 124.882 -3.855 RESID 15 (D): HA 4.570 4.570 4.528 0.042 RESID 15 (D): H 8.130 8.130 8.837 -0.707 RESID 16 (A): N 130.920 130.920 129.332 1.588 RESID 16 (A): HA 4.148 4.148 4.048 0.100 RESID 16 (A): H 8.915 8.915 8.508 0.407 RESID 17 (A): N 117.732 117.732 121.753 -4.021 RESID 17 (A): HA 4.361 4.361 4.023 0.338 RESID 17 (A): H 8.588 8.588 8.350 0.238 RESID 18 (T): N 105.299 105.299 107.863 -2.564 RESID 18 (T): HA 4.445 4.445 4.450 -0.005 RESID 18 (T): H 7.660 7.660 8.031 -0.371 RESID 19 (C): N 119.038 119.038 115.337 3.701 RESID 19 (C): HA 4.642 4.642 4.094 0.548 RESID 19 (C): H 8.520 8.520 8.130 0.390 RESID 20 (K): N 118.354 118.354 118.050 0.304 RESID 20 (K): HA 4.945 4.945 4.662 0.283 RESID 20 (K): H 7.878 7.878 7.292 0.586 RESID 21 (L): N 120.405 120.405 120.610 -0.205 RESID 21 (L): HA 4.285 4.285 4.374 -0.089 RESID 21 (L): H 9.127 9.127 8.549 0.578 RESID 22 (R): N 122.457 122.457 126.823 -4.366 RESID 22 (R): HA 4.448 4.448 4.359 0.089 RESID 22 (R): H 8.403 8.403 8.210 0.193 RESID 23 (P): HA 4.389 4.389 4.517 -0.128 RESID 24 (G): N 113.629 113.629 106.256 7.373 RESID 24 (G): H 8.752 8.752 8.241 0.511 RESID 25 (A): N 123.389 123.389 121.748 1.641 RESID 25 (A): HA 4.540 4.540 4.272 0.268 RESID 25 (A): H 7.857 7.857 7.441 0.416 RESID 26 (Q): N 117.396 117.396 122.505 -5.109 RESID 26 (Q): HA 4.113 4.113 4.051 0.062 RESID 26 (Q): H 8.745 8.745 8.144 0.601 RESID 27 (C): N 113.256 113.256 111.917 1.339 RESID 27 (C): HA 4.555 4.555 4.816 -0.261 RESID 27 (C): H 7.721 7.721 7.120 0.601 RESID 28 (G): N 104.864 104.864 108.107 -3.243 RESID 28 (G): H 9.086 9.086 8.894 0.192 RESID 29 (E): N 118.034 118.034 117.470 0.564 RESID 29 (E): HA 4.782 4.782 4.544 0.238 RESID 29 (E): H 7.762 7.762 7.592 0.170 RESID 30 (G): N 108.470 108.470 107.817 0.653 RESID 30 (G): H 8.315 8.315 8.200 0.115 RESID 31 (L): N 120.903 120.903 120.589 0.314 RESID 31 (L): HA 4.354 4.354 4.660 -0.306 RESID 31 (L): H 8.895 8.895 8.195 0.700 RESID 32 (C): N 114.873 114.873 116.627 -1.754 RESID 32 (C): HA 5.108 5.108 4.721 0.387 RESID 32 (C): H 8.376 8.376 8.905 -0.529 RESID 33 (C): N 121.151 121.151 122.123 -0.972 RESID 33 (C): HA 5.291 5.291 5.374 -0.083 RESID 33 (C): H 7.291 7.291 8.590 -1.299 RESID 34 (E): N 128.487 128.487 127.849 0.638 RESID 34 (E): HA 4.682 4.682 4.493 0.189 RESID 34 (E): H 9.652 9.652 8.374 1.278 RESID 35 (Q): N 125.441 125.441 121.881 3.560 RESID 35 (Q): HA 3.999 3.999 3.955 0.044 RESID 35 (Q): H 9.373 9.373 9.122 0.251 RESID 36 (C): N 105.424 105.424 114.247 -8.823 RESID 36 (C): HA 4.801 4.801 4.138 0.663 RESID 36 (C): H 8.410 8.410 8.367 0.043 RESID 37 (K): N 120.965 120.965 117.218 3.747 RESID 37 (K): HA 4.703 4.703 4.363 0.340 RESID 37 (K): H 7.939 7.939 7.344 0.595 RESID 38 (F): N 119.722 119.722 121.605 -1.883 RESID 38 (F): HA 5.141 5.141 4.865 0.276 RESID 38 (F): H 8.192 8.192 8.489 -0.297 RESID 39 (S): N 121.524 121.524 121.129 0.395 RESID 39 (S): HA 4.274 4.274 4.361 -0.087 RESID 39 (S): H 8.963 8.963 9.137 -0.174 RESID 40 (R): N 121.711 121.711 119.541 2.170 RESID 40 (R): HA 4.101 4.101 4.360 -0.259 RESID 40 (R): H 8.485 8.485 8.426 0.059 RESID 41 (A): N 123.576 123.576 121.893 1.683 RESID 41 (A): HA 3.724 3.724 4.576 -0.852 RESID 41 (A): H 8.417 8.417 8.425 -0.008 RESID 42 (G): N 110.397 110.397 107.524 2.873 RESID 42 (G): H 8.520 8.520 8.523 -0.003 RESID 43 (K): N 122.643 122.643 120.220 2.423 RESID 43 (K): HA 4.149 4.149 4.549 -0.400 RESID 43 (K): H 7.441 7.441 7.323 0.118 RESID 44 (I): N 128.798 128.798 128.647 0.151 RESID 44 (I): HA 4.122 4.122 4.351 -0.229 RESID 44 (I): H 8.793 8.793 8.779 0.014 RESID 45 (C): N 123.700 123.700 123.798 -0.098 RESID 45 (C): HA 5.172 5.172 4.678 0.494 RESID 45 (C): H 9.325 9.325 8.333 0.992 RESID 46 (R): N 123.265 123.265 117.959 5.306 RESID 46 (R): HA 4.442 4.442 4.577 -0.135 RESID 46 (R): H 7.475 7.475 7.473 0.002 RESID 47 (I): N 127.244 127.244 118.190 9.054 RESID 47 (I): HA 4.254 4.254 4.379 -0.125 RESID 47 (I): H 8.417 8.417 8.370 0.047 RESID 48 (A): N 130.660 130.660 130.480 0.180 RESID 48 (A): HA 4.245 4.245 4.708 -0.463 RESID 48 (A): H 9.322 9.322 8.404 0.918 RESID 49 (R): N 120.352 120.352 124.109 -3.757 RESID 49 (R): HA 4.407 4.407 4.428 -0.021 RESID 49 (R): H 8.150 8.150 8.868 -0.718 RESID 50 (G): N 108.819 108.819 114.122 -5.303 RESID 50 (G): H 7.329 7.329 8.162 -0.833 RESID 51 (D): N 121.337 121.337 118.423 2.914 RESID 51 (D): HA 4.561 4.561 4.407 0.154 RESID 51 (D): H 8.090 8.090 6.359 1.731 RESID 52 (W): N 119.227 119.227 120.905 -1.678 RESID 52 (W): HA 4.640 4.640 5.050 -0.410 RESID 52 (W): H 7.812 7.812 7.317 0.495 RESID 53 (N): N 116.695 116.695 119.055 -2.360 RESID 53 (N): HA 4.750 4.750 4.899 -0.149 RESID 53 (N): H 8.310 8.310 8.325 -0.015 RESID 54 (D): N 119.908 119.908 121.441 -1.533 RESID 54 (D): HA 4.819 4.819 4.726 0.093 RESID 54 (D): H 8.090 8.090 8.493 -0.403 RESID 55 (D): N 121.524 121.524 119.375 2.149 RESID 55 (D): HA 5.023 5.023 4.813 0.210 RESID 55 (D): H 8.520 8.520 8.361 0.159 RESID 56 (R): N 119.970 119.970 120.216 -0.246 RESID 56 (R): HA 5.291 5.291 5.054 0.237 RESID 56 (R): H 8.533 8.533 8.503 0.030 RESID 57 (C): N 119.286 119.286 123.643 -4.357 RESID 57 (C): HA 4.856 4.856 4.311 0.545 RESID 57 (C): H 9.222 9.222 9.065 0.157 RESID 58 (T): N 113.194 113.194 116.770 -3.576 RESID 58 (T): HA 4.442 4.442 4.167 0.275 RESID 58 (T): H 10.048 10.048 8.950 1.098 RESID 59 (G): N 111.765 111.765 108.834 2.931 RESID 59 (G): H 8.458 8.458 8.409 0.049 RESID 60 (Q): N 114.377 114.377 116.477 -2.100 RESID 60 (Q): HA 4.298 4.298 4.162 0.136 RESID 60 (Q): H 7.857 7.857 7.992 -0.135 RESID 61 (S): N 110.770 110.770 113.942 -3.172 RESID 61 (S): HA 3.880 3.880 4.137 -0.257 RESID 61 (S): H 6.540 6.540 7.369 -0.829 RESID 62 (A): N 125.565 125.565 128.608 -3.043 RESID 62 (A): HA 4.435 4.435 4.447 -0.012 RESID 62 (A): H 8.936 8.936 8.776 0.160 RESID 63 (D): N 117.546 117.546 116.051 1.495 RESID 63 (D): HA 4.895 4.895 4.736 0.159 RESID 63 (D): H 8.117 8.117 8.249 -0.132 RESID 64 (C): N 121.338 121.338 119.288 2.050 RESID 64 (C): HA 5.441 5.441 4.798 0.643 RESID 64 (C): H 8.868 8.868 8.340 0.528 RESID 65 (P): HA 4.361 4.361 4.586 -0.225 RESID 66 (R): N 119.930 119.930 119.569 0.361 RESID 66 (R): HA 4.386 4.386 4.520 -0.134 RESID 66 (R): H 8.232 8.232 8.120 0.112 RESID 67 (N): N 124.642 124.642 118.692 5.950 RESID 67 (N): HA 4.784 4.784 4.792 -0.008 RESID 67 (N): H 8.887 8.887 8.628 0.259 RESID 68 (P): HA 4.313 4.313 4.025 0.288 RESID 69 (W): N 118.875 118.875 117.953 0.922 RESID 69 (W): HA 4.554 4.554 4.635 -0.081 RESID 69 (W): H 7.941 7.941 7.043 0.898 RESID 70 (N): N 119.579 119.579 121.451 -1.872 RESID 70 (N): HA 4.707 4.707 5.076 -0.369 RESID 70 (N): H 7.866 7.866 7.879 -0.013 N HA C CA CB H RESID 3 (E): 4.084 -0.228 ----- ----- ----- 0.727 RESID 4 (C): -4.049 0.174 ----- ----- ----- -0.833 RESID 5 (D): -5.427 -0.018 ----- ----- ----- -0.398 RESID 6 (C): -3.106 0.141 ----- ----- ----- -0.622 RESID 7 (S): 2.888 -0.358 ----- ----- ----- 0.540 RESID 8 (S): -2.006 0.242 ----- ----- ----- 0.210 RESID 9 (P): ----- 0.125 ----- ----- ----- ----- RESID 10 (E): -1.358 -0.095 ----- ----- ----- 0.046 RESID 11 (N): 2.274 -0.192 ----- ----- ----- -0.369 RESID 12 (P): ----- 0.210 ----- ----- ----- ----- RESID 13 (C): -0.031 0.233 ----- ----- ----- 0.992 RESID 14 (C): -3.890 0.217 ----- ----- ----- -0.329 RESID 15 (D): -3.855 0.042 ----- ----- ----- -0.707 RESID 16 (A): 1.588 0.100 ----- ----- ----- 0.407 RESID 17 (A): -4.021 0.338 ----- ----- ----- 0.238 RESID 18 (T): -2.564 -0.005 ----- ----- ----- -0.371 RESID 19 (C): 3.701 0.548 ----- ----- ----- 0.390 RESID 20 (K): 0.304 0.283 ----- ----- ----- 0.586 RESID 21 (L): -0.205 -0.089 ----- ----- ----- 0.578 RESID 22 (R): -4.366 0.089 ----- ----- ----- 0.193 RESID 23 (P): ----- -0.128 ----- ----- ----- ----- RESID 24 (G): 7.373 ----- ----- ----- ----- 0.511 RESID 25 (A): 1.641 0.268 ----- ----- ----- 0.416 RESID 26 (Q): -5.109 0.062 ----- ----- ----- 0.601 RESID 27 (C): 1.339 -0.261 ----- ----- ----- 0.601 RESID 28 (G): -3.243 ----- ----- ----- ----- 0.192 RESID 29 (E): 0.564 0.238 ----- ----- ----- 0.170 RESID 30 (G): 0.653 ----- ----- ----- ----- 0.115 RESID 31 (L): 0.314 -0.306 ----- ----- ----- 0.700 RESID 32 (C): -1.754 0.387 ----- ----- ----- -0.529 RESID 33 (C): -0.972 -0.083 ----- ----- ----- -1.299 RESID 34 (E): 0.638 0.189 ----- ----- ----- 1.278 RESID 35 (Q): 3.560 0.044 ----- ----- ----- 0.251 RESID 36 (C): -8.823 0.663 ----- ----- ----- 0.043 RESID 37 (K): 3.747 0.340 ----- ----- ----- 0.595 RESID 38 (F): -1.883 0.276 ----- ----- ----- -0.297 RESID 39 (S): 0.395 -0.087 ----- ----- ----- -0.174 RESID 40 (R): 2.170 -0.259 ----- ----- ----- 0.059 RESID 41 (A): 1.683 -0.852 ----- ----- ----- -0.008 RESID 42 (G): 2.873 ----- ----- ----- ----- -0.003 RESID 43 (K): 2.423 -0.400 ----- ----- ----- 0.118 RESID 44 (I): 0.151 -0.229 ----- ----- ----- 0.014 RESID 45 (C): -0.098 0.494 ----- ----- ----- 0.992 RESID 46 (R): 5.306 -0.135 ----- ----- ----- 0.002 RESID 47 (I): 9.054 -0.125 ----- ----- ----- 0.047 RESID 48 (A): 0.180 -0.463 ----- ----- ----- 0.918 RESID 49 (R): -3.757 -0.021 ----- ----- ----- -0.718 RESID 50 (G): -5.303 ----- ----- ----- ----- -0.833 RESID 51 (D): 2.914 0.154 ----- ----- ----- 1.731 RESID 52 (W): -1.678 -0.410 ----- ----- ----- 0.495 RESID 53 (N): -2.360 -0.149 ----- ----- ----- -0.015 RESID 54 (D): -1.533 0.093 ----- ----- ----- -0.403 RESID 55 (D): 2.149 0.210 ----- ----- ----- 0.159 RESID 56 (R): -0.246 0.237 ----- ----- ----- 0.030 RESID 57 (C): -4.357 0.545 ----- ----- ----- 0.157 RESID 58 (T): -3.576 0.275 ----- ----- ----- 1.098 RESID 59 (G): 2.931 ----- ----- ----- ----- 0.049 RESID 60 (Q): -2.100 0.136 ----- ----- ----- -0.135 RESID 61 (S): -3.172 -0.257 ----- ----- ----- -0.829 RESID 62 (A): -3.043 -0.012 ----- ----- ----- 0.160 RESID 63 (D): 1.495 0.159 ----- ----- ----- -0.132 RESID 64 (C): 2.050 0.643 ----- ----- ----- 0.528 RESID 65 (P): ----- -0.225 ----- ----- ----- ----- RESID 66 (R): 0.361 -0.134 ----- ----- ----- 0.112 RESID 67 (N): 5.950 -0.008 ----- ----- ----- 0.259 RESID 68 (P): ----- 0.288 ----- ----- ----- ----- RESID 69 (W): 0.922 -0.081 ----- ----- ----- 0.898 RESID 70 (N): -1.872 -0.369 ----- ----- ----- -0.013 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 64 Average Difference: 0.179 +/- 3.322 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 74 Average Difference: -0.094 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 64 Average Difference: -0.145 +/- 0.552 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.753 -1.602 RESID 2 (K): H 8.253 8.253 8.522 -0.269 RESID 3 (E): N 121.214 121.214 119.953 1.261 RESID 3 (E): HA 4.322 4.322 4.421 -0.099 RESID 3 (E): H 8.581 8.581 8.345 0.236 RESID 4 (C): N 119.597 119.597 118.573 1.024 RESID 4 (C): HA 4.975 4.975 4.991 -0.016 RESID 4 (C): H 8.028 8.028 7.992 0.036 RESID 5 (D): N 119.597 119.597 123.914 -4.317 RESID 5 (D): HA 4.817 4.817 4.666 0.151 RESID 5 (D): H 8.690 8.690 8.451 0.239 RESID 6 (C): N 112.573 112.573 114.695 -2.122 RESID 6 (C): HA 4.931 4.931 4.699 0.232 RESID 6 (C): H 6.888 6.888 7.357 -0.469 RESID 7 (S): N 119.349 119.349 115.852 3.497 RESID 7 (S): HA 4.226 4.226 4.571 -0.345 RESID 7 (S): H 9.584 9.584 8.665 0.919 RESID 8 (S): N 115.557 115.557 118.702 -3.145 RESID 8 (S): HA 5.137 5.137 4.778 0.359 RESID 8 (S): H 7.776 7.776 7.765 0.011 RESID 9 (P): HA 4.559 4.559 4.496 0.063 RESID 10 (E): N 116.738 116.738 118.242 -1.504 RESID 10 (E): HA 4.294 4.294 4.442 -0.148 RESID 10 (E): H 8.165 8.165 8.041 0.124 RESID 11 (N): N 120.592 120.592 119.281 1.311 RESID 11 (N): HA 4.794 4.794 5.033 -0.239 RESID 11 (N): H 7.175 7.175 7.716 -0.541 RESID 12 (P): HA 4.704 4.704 4.489 0.215 RESID 13 (C): N 117.795 117.795 117.679 0.116 RESID 13 (C): HA 4.648 4.648 4.575 0.073 RESID 13 (C): H 8.847 8.847 8.219 0.628 RESID 14 (C): N 112.262 112.262 118.832 -6.570 RESID 14 (C): HA 5.056 5.056 4.798 0.258 RESID 14 (C): H 7.448 7.448 7.365 0.083 RESID 15 (D): N 121.027 121.027 125.246 -4.219 RESID 15 (D): HA 4.570 4.570 4.587 -0.017 RESID 15 (D): H 8.130 8.130 8.925 -0.795 RESID 16 (A): N 130.920 130.920 130.099 0.821 RESID 16 (A): HA 4.148 4.148 4.001 0.147 RESID 16 (A): H 8.915 8.915 8.671 0.244 RESID 17 (A): N 117.732 117.732 122.319 -4.587 RESID 17 (A): HA 4.361 4.361 3.996 0.365 RESID 17 (A): H 8.588 8.588 8.461 0.127 RESID 18 (T): N 105.299 105.299 109.243 -3.944 RESID 18 (T): HA 4.445 4.445 4.225 0.220 RESID 18 (T): H 7.660 7.660 7.663 -0.003 RESID 19 (C): N 119.038 119.038 120.797 -1.759 RESID 19 (C): HA 4.642 4.642 4.127 0.515 RESID 19 (C): H 8.520 8.520 8.331 0.189 RESID 20 (K): N 118.354 118.354 116.716 1.638 RESID 20 (K): HA 4.945 4.945 4.748 0.197 RESID 20 (K): H 7.878 7.878 7.702 0.176 RESID 21 (L): N 120.405 120.405 120.585 -0.180 RESID 21 (L): HA 4.285 4.285 4.448 -0.163 RESID 21 (L): H 9.127 9.127 8.701 0.426 RESID 22 (R): N 122.457 122.457 126.834 -4.377 RESID 22 (R): HA 4.448 4.448 4.371 0.077 RESID 22 (R): H 8.403 8.403 8.207 0.196 RESID 23 (P): HA 4.389 4.389 4.463 -0.074 RESID 24 (G): N 113.629 113.629 105.883 7.746 RESID 24 (G): H 8.752 8.752 8.371 0.381 RESID 25 (A): N 123.389 123.389 121.751 1.638 RESID 25 (A): HA 4.540 4.540 4.200 0.340 RESID 25 (A): H 7.857 7.857 7.280 0.577 RESID 26 (Q): N 117.396 117.396 119.348 -1.952 RESID 26 (Q): HA 4.113 4.113 3.973 0.140 RESID 26 (Q): H 8.745 8.745 8.370 0.375 RESID 27 (C): N 113.256 113.256 110.139 3.117 RESID 27 (C): HA 4.555 4.555 4.786 -0.231 RESID 27 (C): H 7.721 7.721 7.188 0.533 RESID 28 (G): N 104.864 104.864 108.474 -3.610 RESID 28 (G): H 9.086 9.086 8.836 0.250 RESID 29 (E): N 118.034 118.034 118.288 -0.254 RESID 29 (E): HA 4.782 4.782 4.579 0.203 RESID 29 (E): H 7.762 7.762 7.690 0.072 RESID 30 (G): N 108.470 108.470 109.082 -0.612 RESID 30 (G): H 8.315 8.315 8.108 0.207 RESID 31 (L): N 120.903 120.903 120.846 0.057 RESID 31 (L): HA 4.354 4.354 4.592 -0.238 RESID 31 (L): H 8.895 8.895 8.199 0.696 RESID 32 (C): N 114.873 114.873 118.767 -3.894 RESID 32 (C): HA 5.108 5.108 4.691 0.417 RESID 32 (C): H 8.376 8.376 8.456 -0.080 RESID 33 (C): N 121.151 121.151 122.491 -1.340 RESID 33 (C): HA 5.291 5.291 5.379 -0.088 RESID 33 (C): H 7.291 7.291 8.432 -1.141 RESID 34 (E): N 128.487 128.487 127.647 0.840 RESID 34 (E): HA 4.682 4.682 4.420 0.262 RESID 34 (E): H 9.652 9.652 8.260 1.392 RESID 35 (Q): N 125.441 125.441 123.758 1.683 RESID 35 (Q): HA 3.999 3.999 3.959 0.040 RESID 35 (Q): H 9.373 9.373 9.129 0.244 RESID 36 (C): N 105.424 105.424 112.598 -7.174 RESID 36 (C): HA 4.801 4.801 4.226 0.575 RESID 36 (C): H 8.410 8.410 8.471 -0.061 RESID 37 (K): N 120.965 120.965 117.388 3.577 RESID 37 (K): HA 4.703 4.703 4.402 0.301 RESID 37 (K): H 7.939 7.939 7.200 0.739 RESID 38 (F): N 119.722 119.722 120.256 -0.534 RESID 38 (F): HA 5.141 5.141 4.876 0.265 RESID 38 (F): H 8.192 8.192 8.472 -0.280 RESID 39 (S): N 121.524 121.524 121.197 0.327 RESID 39 (S): HA 4.274 4.274 4.438 -0.164 RESID 39 (S): H 8.963 8.963 8.981 -0.018 RESID 40 (R): N 121.711 121.711 118.802 2.909 RESID 40 (R): HA 4.101 4.101 4.565 -0.464 RESID 40 (R): H 8.485 8.485 8.233 0.252 RESID 41 (A): N 123.576 123.576 123.744 -0.168 RESID 41 (A): HA 3.724 3.724 4.417 -0.693 RESID 41 (A): H 8.417 8.417 8.396 0.021 RESID 42 (G): N 110.397 110.397 108.414 1.983 RESID 42 (G): H 8.520 8.520 8.719 -0.199 RESID 43 (K): N 122.643 122.643 120.431 2.212 RESID 43 (K): HA 4.149 4.149 4.582 -0.433 RESID 43 (K): H 7.441 7.441 7.326 0.115 RESID 44 (I): N 128.798 128.798 129.528 -0.730 RESID 44 (I): HA 4.122 4.122 4.250 -0.128 RESID 44 (I): H 8.793 8.793 8.731 0.062 RESID 45 (C): N 123.700 123.700 124.965 -1.265 RESID 45 (C): HA 5.172 5.172 4.474 0.698 RESID 45 (C): H 9.325 9.325 8.679 0.646 RESID 46 (R): N 123.265 123.265 117.930 5.335 RESID 46 (R): HA 4.442 4.442 4.565 -0.123 RESID 46 (R): H 7.475 7.475 7.490 -0.015 RESID 47 (I): N 127.244 127.244 122.532 4.712 RESID 47 (I): HA 4.254 4.254 4.440 -0.186 RESID 47 (I): H 8.417 8.417 8.432 -0.015 RESID 48 (A): N 130.660 130.660 132.089 -1.429 RESID 48 (A): HA 4.245 4.245 4.552 -0.307 RESID 48 (A): H 9.322 9.322 8.340 0.982 RESID 49 (R): N 120.352 120.352 120.211 0.141 RESID 49 (R): HA 4.407 4.407 4.306 0.101 RESID 49 (R): H 8.150 8.150 8.802 -0.652 RESID 50 (G): N 108.819 108.819 114.359 -5.540 RESID 50 (G): H 7.329 7.329 8.482 -1.153 RESID 51 (D): N 121.337 121.337 117.086 4.251 RESID 51 (D): HA 4.561 4.561 4.374 0.187 RESID 51 (D): H 8.090 8.090 7.380 0.710 RESID 52 (W): N 119.227 119.227 121.009 -1.782 RESID 52 (W): HA 4.640 4.640 4.544 0.096 RESID 52 (W): H 7.812 7.812 7.221 0.591 RESID 53 (N): N 116.695 116.695 119.901 -3.206 RESID 53 (N): HA 4.750 4.750 4.544 0.206 RESID 53 (N): H 8.310 8.310 8.467 -0.157 RESID 54 (D): N 119.908 119.908 119.116 0.792 RESID 54 (D): HA 4.819 4.819 4.607 0.212 RESID 54 (D): H 8.090 8.090 8.372 -0.282 RESID 55 (D): N 121.524 121.524 119.524 2.000 RESID 55 (D): HA 5.023 5.023 4.859 0.164 RESID 55 (D): H 8.520 8.520 8.325 0.195 RESID 56 (R): N 119.970 119.970 122.845 -2.875 RESID 56 (R): HA 5.291 5.291 4.655 0.636 RESID 56 (R): H 8.533 8.533 8.451 0.082 RESID 57 (C): N 119.286 119.286 122.381 -3.095 RESID 57 (C): HA 4.856 4.856 4.387 0.469 RESID 57 (C): H 9.222 9.222 8.848 0.374 RESID 58 (T): N 113.194 113.194 116.942 -3.748 RESID 58 (T): HA 4.442 4.442 4.191 0.251 RESID 58 (T): H 10.048 10.048 9.050 0.998 RESID 59 (G): N 111.765 111.765 109.236 2.529 RESID 59 (G): H 8.458 8.458 8.480 -0.022 RESID 60 (Q): N 114.377 114.377 116.915 -2.538 RESID 60 (Q): HA 4.298 4.298 4.035 0.263 RESID 60 (Q): H 7.857 7.857 7.993 -0.136 RESID 61 (S): N 110.770 110.770 113.698 -2.928 RESID 61 (S): HA 3.880 3.880 4.125 -0.245 RESID 61 (S): H 6.540 6.540 7.283 -0.743 RESID 62 (A): N 125.565 125.565 130.904 -5.339 RESID 62 (A): HA 4.435 4.435 4.267 0.168 RESID 62 (A): H 8.936 8.936 8.945 -0.009 RESID 63 (D): N 117.546 117.546 115.879 1.667 RESID 63 (D): HA 4.895 4.895 4.758 0.137 RESID 63 (D): H 8.117 8.117 7.914 0.203 RESID 64 (C): N 121.338 121.338 118.225 3.113 RESID 64 (C): HA 5.441 5.441 4.954 0.487 RESID 64 (C): H 8.868 8.868 8.336 0.532 RESID 65 (P): HA 4.361 4.361 4.867 -0.506 RESID 66 (R): N 119.930 119.930 115.715 4.215 RESID 66 (R): HA 4.386 4.386 4.920 -0.534 RESID 66 (R): H 8.232 8.232 8.172 0.060 RESID 67 (N): N 124.642 124.642 118.060 6.582 RESID 67 (N): HA 4.784 4.784 4.841 -0.057 RESID 67 (N): H 8.887 8.887 8.516 0.371 RESID 68 (P): HA 4.313 4.313 4.241 0.072 RESID 69 (W): N 118.875 118.875 117.138 1.737 RESID 69 (W): HA 4.554 4.554 4.750 -0.196 RESID 69 (W): H 7.941 7.941 7.533 0.408 RESID 70 (N): N 119.579 119.579 118.243 1.336 RESID 70 (N): HA 4.707 4.707 4.530 0.177 RESID 70 (N): H 7.866 7.866 7.497 0.369 N HA C CA CB H RESID 3 (E): 1.261 -0.099 ----- ----- ----- 0.236 RESID 4 (C): 1.024 -0.016 ----- ----- ----- 0.036 RESID 5 (D): -4.317 0.151 ----- ----- ----- 0.239 RESID 6 (C): -2.122 0.232 ----- ----- ----- -0.469 RESID 7 (S): 3.497 -0.345 ----- ----- ----- 0.919 RESID 8 (S): -3.145 0.359 ----- ----- ----- 0.011 RESID 9 (P): ----- 0.063 ----- ----- ----- ----- RESID 10 (E): -1.504 -0.148 ----- ----- ----- 0.124 RESID 11 (N): 1.311 -0.239 ----- ----- ----- -0.541 RESID 12 (P): ----- 0.215 ----- ----- ----- ----- RESID 13 (C): 0.116 0.073 ----- ----- ----- 0.628 RESID 14 (C): -6.570 0.258 ----- ----- ----- 0.083 RESID 15 (D): -4.219 -0.017 ----- ----- ----- -0.795 RESID 16 (A): 0.821 0.147 ----- ----- ----- 0.244 RESID 17 (A): -4.587 0.365 ----- ----- ----- 0.127 RESID 18 (T): -3.944 0.220 ----- ----- ----- -0.003 RESID 19 (C): -1.759 0.515 ----- ----- ----- 0.189 RESID 20 (K): 1.638 0.197 ----- ----- ----- 0.176 RESID 21 (L): -0.180 -0.163 ----- ----- ----- 0.426 RESID 22 (R): -4.377 0.077 ----- ----- ----- 0.196 RESID 23 (P): ----- -0.074 ----- ----- ----- ----- RESID 24 (G): 7.746 ----- ----- ----- ----- 0.381 RESID 25 (A): 1.638 0.340 ----- ----- ----- 0.577 RESID 26 (Q): -1.952 0.140 ----- ----- ----- 0.375 RESID 27 (C): 3.117 -0.231 ----- ----- ----- 0.533 RESID 28 (G): -3.610 ----- ----- ----- ----- 0.250 RESID 29 (E): -0.254 0.203 ----- ----- ----- 0.072 RESID 30 (G): -0.612 ----- ----- ----- ----- 0.207 RESID 31 (L): 0.057 -0.238 ----- ----- ----- 0.696 RESID 32 (C): -3.894 0.417 ----- ----- ----- -0.080 RESID 33 (C): -1.340 -0.088 ----- ----- ----- -1.141 RESID 34 (E): 0.840 0.262 ----- ----- ----- 1.392 RESID 35 (Q): 1.683 0.040 ----- ----- ----- 0.244 RESID 36 (C): -7.174 0.575 ----- ----- ----- -0.061 RESID 37 (K): 3.577 0.301 ----- ----- ----- 0.739 RESID 38 (F): -0.534 0.265 ----- ----- ----- -0.280 RESID 39 (S): 0.327 -0.164 ----- ----- ----- -0.018 RESID 40 (R): 2.909 -0.464 ----- ----- ----- 0.252 RESID 41 (A): -0.168 -0.693 ----- ----- ----- 0.021 RESID 42 (G): 1.983 ----- ----- ----- ----- -0.199 RESID 43 (K): 2.212 -0.433 ----- ----- ----- 0.115 RESID 44 (I): -0.730 -0.128 ----- ----- ----- 0.062 RESID 45 (C): -1.265 0.698 ----- ----- ----- 0.646 RESID 46 (R): 5.335 -0.123 ----- ----- ----- -0.015 RESID 47 (I): 4.712 -0.186 ----- ----- ----- -0.015 RESID 48 (A): -1.429 -0.307 ----- ----- ----- 0.982 RESID 49 (R): 0.141 0.101 ----- ----- ----- -0.652 RESID 50 (G): -5.540 ----- ----- ----- ----- -1.153 RESID 51 (D): 4.251 0.187 ----- ----- ----- 0.710 RESID 52 (W): -1.782 0.096 ----- ----- ----- 0.591 RESID 53 (N): -3.206 0.206 ----- ----- ----- -0.157 RESID 54 (D): 0.792 0.212 ----- ----- ----- -0.282 RESID 55 (D): 2.000 0.164 ----- ----- ----- 0.195 RESID 56 (R): -2.875 0.636 ----- ----- ----- 0.082 RESID 57 (C): -3.095 0.469 ----- ----- ----- 0.374 RESID 58 (T): -3.748 0.251 ----- ----- ----- 0.998 RESID 59 (G): 2.529 ----- ----- ----- ----- -0.022 RESID 60 (Q): -2.538 0.263 ----- ----- ----- -0.136 RESID 61 (S): -2.928 -0.245 ----- ----- ----- -0.743 RESID 62 (A): -5.339 0.168 ----- ----- ----- -0.009 RESID 63 (D): 1.667 0.137 ----- ----- ----- 0.203 RESID 64 (C): 3.113 0.487 ----- ----- ----- 0.532 RESID 65 (P): ----- -0.506 ----- ----- ----- ----- RESID 66 (R): 4.215 -0.534 ----- ----- ----- 0.060 RESID 67 (N): 6.582 -0.057 ----- ----- ----- 0.371 RESID 68 (P): ----- 0.072 ----- ----- ----- ----- RESID 69 (W): 1.737 -0.196 ----- ----- ----- 0.408 RESID 70 (N): 1.336 0.177 ----- ----- ----- 0.369 DATA CS_STAT_INFO N RMS: 3.191 ppm Count: 64 Average Difference: 0.284 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 74 Average Difference: -0.107 +/- 0.337 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: 0.486 ppm Count: 64 Average Difference: -0.141 +/- 0.469 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 121.662 -0.511 RESID 2 (K): H 8.253 8.253 8.214 0.039 RESID 3 (E): N 121.214 121.214 119.915 1.299 RESID 3 (E): HA 4.322 4.322 4.370 -0.048 RESID 3 (E): H 8.581 8.581 8.371 0.210 RESID 4 (C): N 119.597 119.597 118.439 1.158 RESID 4 (C): HA 4.975 4.975 4.803 0.172 RESID 4 (C): H 8.028 8.028 7.779 0.249 RESID 5 (D): N 119.597 119.597 124.637 -5.040 RESID 5 (D): HA 4.817 4.817 4.593 0.224 RESID 5 (D): H 8.690 8.690 8.907 -0.217 RESID 6 (C): N 112.573 112.573 113.195 -0.622 RESID 6 (C): HA 4.931 4.931 4.882 0.049 RESID 6 (C): H 6.888 6.888 7.814 -0.926 RESID 7 (S): N 119.349 119.349 115.090 4.259 RESID 7 (S): HA 4.226 4.226 4.550 -0.324 RESID 7 (S): H 9.584 9.584 8.835 0.749 RESID 8 (S): N 115.557 115.557 118.736 -3.179 RESID 8 (S): HA 5.137 5.137 4.779 0.358 RESID 8 (S): H 7.776 7.776 7.991 -0.215 RESID 9 (P): HA 4.559 4.559 4.531 0.028 RESID 10 (E): N 116.738 116.738 116.637 0.101 RESID 10 (E): HA 4.294 4.294 4.247 0.047 RESID 10 (E): H 8.165 8.165 8.276 -0.111 RESID 11 (N): N 120.592 120.592 119.619 0.973 RESID 11 (N): HA 4.794 4.794 4.764 0.030 RESID 11 (N): H 7.175 7.175 7.509 -0.334 RESID 12 (P): HA 4.704 4.704 4.462 0.242 RESID 13 (C): N 117.795 117.795 117.150 0.645 RESID 13 (C): HA 4.648 4.648 4.448 0.200 RESID 13 (C): H 8.847 8.847 8.071 0.776 RESID 14 (C): N 112.262 112.262 116.792 -4.530 RESID 14 (C): HA 5.056 5.056 5.071 -0.015 RESID 14 (C): H 7.448 7.448 7.428 0.020 RESID 15 (D): N 121.027 121.027 124.442 -3.415 RESID 15 (D): HA 4.570 4.570 4.514 0.056 RESID 15 (D): H 8.130 8.130 8.742 -0.612 RESID 16 (A): N 130.920 130.920 129.523 1.397 RESID 16 (A): HA 4.148 4.148 4.044 0.104 RESID 16 (A): H 8.915 8.915 8.656 0.259 RESID 17 (A): N 117.732 117.732 121.866 -4.134 RESID 17 (A): HA 4.361 4.361 4.058 0.303 RESID 17 (A): H 8.588 8.588 8.246 0.342 RESID 18 (T): N 105.299 105.299 107.887 -2.588 RESID 18 (T): HA 4.445 4.445 4.310 0.135 RESID 18 (T): H 7.660 7.660 7.910 -0.250 RESID 19 (C): N 119.038 119.038 115.475 3.563 RESID 19 (C): HA 4.642 4.642 4.190 0.452 RESID 19 (C): H 8.520 8.520 7.643 0.877 RESID 20 (K): N 118.354 118.354 118.151 0.203 RESID 20 (K): HA 4.945 4.945 4.701 0.244 RESID 20 (K): H 7.878 7.878 7.324 0.554 RESID 21 (L): N 120.405 120.405 120.782 -0.377 RESID 21 (L): HA 4.285 4.285 4.529 -0.244 RESID 21 (L): H 9.127 9.127 8.564 0.563 RESID 22 (R): N 122.457 122.457 125.478 -3.021 RESID 22 (R): HA 4.448 4.448 4.376 0.072 RESID 22 (R): H 8.403 8.403 8.041 0.362 RESID 23 (P): HA 4.389 4.389 4.520 -0.131 RESID 24 (G): N 113.629 113.629 106.836 6.793 RESID 24 (G): H 8.752 8.752 8.382 0.370 RESID 25 (A): N 123.389 123.389 122.123 1.266 RESID 25 (A): HA 4.540 4.540 4.268 0.273 RESID 25 (A): H 7.857 7.857 7.113 0.744 RESID 26 (Q): N 117.396 117.396 121.446 -4.050 RESID 26 (Q): HA 4.113 4.113 3.930 0.183 RESID 26 (Q): H 8.745 8.745 8.399 0.346 RESID 27 (C): N 113.256 113.256 115.389 -2.133 RESID 27 (C): HA 4.555 4.555 4.696 -0.141 RESID 27 (C): H 7.721 7.721 8.011 -0.290 RESID 28 (G): N 104.864 104.864 108.864 -4.000 RESID 28 (G): H 9.086 9.086 8.650 0.436 RESID 29 (E): N 118.034 118.034 118.480 -0.446 RESID 29 (E): HA 4.782 4.782 4.552 0.230 RESID 29 (E): H 7.762 7.762 7.596 0.166 RESID 30 (G): N 108.470 108.470 109.125 -0.655 RESID 30 (G): H 8.315 8.315 8.047 0.268 RESID 31 (L): N 120.903 120.903 117.301 3.602 RESID 31 (L): HA 4.354 4.354 4.456 -0.102 RESID 31 (L): H 8.895 8.895 8.414 0.481 RESID 32 (C): N 114.873 114.873 118.607 -3.734 RESID 32 (C): HA 5.108 5.108 4.630 0.478 RESID 32 (C): H 8.376 8.376 8.253 0.123 RESID 33 (C): N 121.151 121.151 122.394 -1.243 RESID 33 (C): HA 5.291 5.291 5.472 -0.181 RESID 33 (C): H 7.291 7.291 7.482 -0.191 RESID 34 (E): N 128.487 128.487 124.088 4.399 RESID 34 (E): HA 4.682 4.682 4.535 0.147 RESID 34 (E): H 9.652 9.652 8.638 1.014 RESID 35 (Q): N 125.441 125.441 121.965 3.476 RESID 35 (Q): HA 3.999 3.999 3.947 0.052 RESID 35 (Q): H 9.373 9.373 9.136 0.237 RESID 36 (C): N 105.424 105.424 111.765 -6.341 RESID 36 (C): HA 4.801 4.801 4.229 0.572 RESID 36 (C): H 8.410 8.410 8.438 -0.028 RESID 37 (K): N 120.965 120.965 118.004 2.961 RESID 37 (K): HA 4.703 4.703 4.615 0.088 RESID 37 (K): H 7.939 7.939 7.805 0.134 RESID 38 (F): N 119.722 119.722 120.747 -1.025 RESID 38 (F): HA 5.141 5.141 4.871 0.270 RESID 38 (F): H 8.192 8.192 8.350 -0.158 RESID 39 (S): N 121.524 121.524 120.215 1.309 RESID 39 (S): HA 4.274 4.274 4.342 -0.068 RESID 39 (S): H 8.963 8.963 9.153 -0.190 RESID 40 (R): N 121.711 121.711 119.315 2.396 RESID 40 (R): HA 4.101 4.101 4.496 -0.395 RESID 40 (R): H 8.485 8.485 8.366 0.119 RESID 41 (A): N 123.576 123.576 121.690 1.886 RESID 41 (A): HA 3.724 3.724 4.654 -0.930 RESID 41 (A): H 8.417 8.417 8.074 0.343 RESID 42 (G): N 110.397 110.397 109.030 1.367 RESID 42 (G): H 8.520 8.520 9.016 -0.496 RESID 43 (K): N 122.643 122.643 120.263 2.380 RESID 43 (K): HA 4.149 4.149 4.445 -0.296 RESID 43 (K): H 7.441 7.441 7.301 0.140 RESID 44 (I): N 128.798 128.798 129.565 -0.767 RESID 44 (I): HA 4.122 4.122 4.280 -0.158 RESID 44 (I): H 8.793 8.793 8.702 0.091 RESID 45 (C): N 123.700 123.700 124.711 -1.011 RESID 45 (C): HA 5.172 5.172 4.545 0.627 RESID 45 (C): H 9.325 9.325 8.855 0.470 RESID 46 (R): N 123.265 123.265 119.232 4.033 RESID 46 (R): HA 4.442 4.442 4.653 -0.211 RESID 46 (R): H 7.475 7.475 7.550 -0.075 RESID 47 (I): N 127.244 127.244 120.885 6.359 RESID 47 (I): HA 4.254 4.254 4.158 0.096 RESID 47 (I): H 8.417 8.417 8.545 -0.128 RESID 48 (A): N 130.660 130.660 127.176 3.484 RESID 48 (A): HA 4.245 4.245 4.975 -0.730 RESID 48 (A): H 9.322 9.322 8.291 1.030 RESID 49 (R): N 120.352 120.352 124.071 -3.719 RESID 49 (R): HA 4.407 4.407 4.385 0.022 RESID 49 (R): H 8.150 8.150 9.075 -0.925 RESID 50 (G): N 108.819 108.819 111.846 -3.027 RESID 50 (G): H 7.329 7.329 8.206 -0.877 RESID 51 (D): N 121.337 121.337 117.414 3.923 RESID 51 (D): HA 4.561 4.561 4.431 0.130 RESID 51 (D): H 8.090 8.090 7.448 0.642 RESID 52 (W): N 119.227 119.227 121.047 -1.820 RESID 52 (W): HA 4.640 4.640 4.547 0.093 RESID 52 (W): H 7.812 7.812 7.384 0.428 RESID 53 (N): N 116.695 116.695 120.569 -3.874 RESID 53 (N): HA 4.750 4.750 4.594 0.156 RESID 53 (N): H 8.310 8.310 8.375 -0.065 RESID 54 (D): N 119.908 119.908 119.465 0.443 RESID 54 (D): HA 4.819 4.819 4.553 0.266 RESID 54 (D): H 8.090 8.090 8.401 -0.311 RESID 55 (D): N 121.524 121.524 118.857 2.667 RESID 55 (D): HA 5.023 5.023 4.862 0.161 RESID 55 (D): H 8.520 8.520 8.377 0.143 RESID 56 (R): N 119.970 119.970 122.799 -2.829 RESID 56 (R): HA 5.291 5.291 4.534 0.757 RESID 56 (R): H 8.533 8.533 8.451 0.082 RESID 57 (C): N 119.286 119.286 124.165 -4.879 RESID 57 (C): HA 4.856 4.856 4.351 0.505 RESID 57 (C): H 9.222 9.222 8.758 0.464 RESID 58 (T): N 113.194 113.194 118.571 -5.377 RESID 58 (T): HA 4.442 4.442 4.161 0.281 RESID 58 (T): H 10.048 10.048 8.990 1.058 RESID 59 (G): N 111.765 111.765 110.057 1.708 RESID 59 (G): H 8.458 8.458 7.883 0.575 RESID 60 (Q): N 114.377 114.377 119.395 -5.018 RESID 60 (Q): HA 4.298 4.298 4.546 -0.248 RESID 60 (Q): H 7.857 7.857 8.427 -0.570 RESID 61 (S): N 110.770 110.770 114.000 -3.230 RESID 61 (S): HA 3.880 3.880 4.230 -0.350 RESID 61 (S): H 6.540 6.540 7.310 -0.770 RESID 62 (A): N 125.565 125.565 124.691 0.874 RESID 62 (A): HA 4.435 4.435 3.822 0.613 RESID 62 (A): H 8.936 8.936 8.423 0.513 RESID 63 (D): N 117.546 117.546 115.682 1.864 RESID 63 (D): HA 4.895 4.895 4.579 0.316 RESID 63 (D): H 8.117 8.117 7.956 0.161 RESID 64 (C): N 121.338 121.338 118.771 2.567 RESID 64 (C): HA 5.441 5.441 4.823 0.618 RESID 64 (C): H 8.868 8.868 8.201 0.667 RESID 65 (P): HA 4.361 4.361 4.493 -0.132 RESID 66 (R): N 119.930 119.930 122.765 -2.835 RESID 66 (R): HA 4.386 4.386 5.000 -0.614 RESID 66 (R): H 8.232 8.232 8.223 0.009 RESID 67 (N): N 124.642 124.642 116.626 8.016 RESID 67 (N): HA 4.784 4.784 4.688 0.096 RESID 67 (N): H 8.887 8.887 8.410 0.477 RESID 68 (P): HA 4.313 4.313 4.362 -0.049 RESID 69 (W): N 118.875 118.875 115.858 3.017 RESID 69 (W): HA 4.554 4.554 4.610 -0.056 RESID 69 (W): H 7.941 7.941 7.264 0.677 RESID 70 (N): N 119.579 119.579 121.631 -2.052 RESID 70 (N): HA 4.707 4.707 3.719 0.988 RESID 70 (N): H 7.866 7.866 7.351 0.514 N HA C CA CB H RESID 3 (E): 1.299 -0.048 ----- ----- ----- 0.210 RESID 4 (C): 1.158 0.172 ----- ----- ----- 0.249 RESID 5 (D): -5.040 0.224 ----- ----- ----- -0.217 RESID 6 (C): -0.622 0.049 ----- ----- ----- -0.926 RESID 7 (S): 4.259 -0.324 ----- ----- ----- 0.749 RESID 8 (S): -3.179 0.358 ----- ----- ----- -0.215 RESID 9 (P): ----- 0.028 ----- ----- ----- ----- RESID 10 (E): 0.101 0.047 ----- ----- ----- -0.111 RESID 11 (N): 0.973 0.030 ----- ----- ----- -0.334 RESID 12 (P): ----- 0.242 ----- ----- ----- ----- RESID 13 (C): 0.645 0.200 ----- ----- ----- 0.776 RESID 14 (C): -4.530 -0.015 ----- ----- ----- 0.020 RESID 15 (D): -3.415 0.056 ----- ----- ----- -0.612 RESID 16 (A): 1.397 0.104 ----- ----- ----- 0.259 RESID 17 (A): -4.134 0.303 ----- ----- ----- 0.342 RESID 18 (T): -2.588 0.135 ----- ----- ----- -0.250 RESID 19 (C): 3.563 0.452 ----- ----- ----- 0.877 RESID 20 (K): 0.203 0.244 ----- ----- ----- 0.554 RESID 21 (L): -0.377 -0.244 ----- ----- ----- 0.563 RESID 22 (R): -3.021 0.072 ----- ----- ----- 0.362 RESID 23 (P): ----- -0.131 ----- ----- ----- ----- RESID 24 (G): 6.793 ----- ----- ----- ----- 0.370 RESID 25 (A): 1.266 0.273 ----- ----- ----- 0.744 RESID 26 (Q): -4.050 0.183 ----- ----- ----- 0.346 RESID 27 (C): -2.133 -0.141 ----- ----- ----- -0.290 RESID 28 (G): -4.000 ----- ----- ----- ----- 0.436 RESID 29 (E): -0.446 0.230 ----- ----- ----- 0.166 RESID 30 (G): -0.655 ----- ----- ----- ----- 0.268 RESID 31 (L): 3.602 -0.102 ----- ----- ----- 0.481 RESID 32 (C): -3.734 0.478 ----- ----- ----- 0.123 RESID 33 (C): -1.243 -0.181 ----- ----- ----- -0.191 RESID 34 (E): 4.399 0.147 ----- ----- ----- 1.014 RESID 35 (Q): 3.476 0.052 ----- ----- ----- 0.237 RESID 36 (C): -6.341 0.572 ----- ----- ----- -0.028 RESID 37 (K): 2.961 0.088 ----- ----- ----- 0.134 RESID 38 (F): -1.025 0.270 ----- ----- ----- -0.158 RESID 39 (S): 1.309 -0.068 ----- ----- ----- -0.190 RESID 40 (R): 2.396 -0.395 ----- ----- ----- 0.119 RESID 41 (A): 1.886 -0.930 ----- ----- ----- 0.343 RESID 42 (G): 1.367 ----- ----- ----- ----- -0.496 RESID 43 (K): 2.380 -0.296 ----- ----- ----- 0.140 RESID 44 (I): -0.767 -0.158 ----- ----- ----- 0.091 RESID 45 (C): -1.011 0.627 ----- ----- ----- 0.470 RESID 46 (R): 4.033 -0.211 ----- ----- ----- -0.075 RESID 47 (I): 6.359 0.096 ----- ----- ----- -0.128 RESID 48 (A): 3.484 -0.730 ----- ----- ----- 1.030 RESID 49 (R): -3.719 0.022 ----- ----- ----- -0.925 RESID 50 (G): -3.027 ----- ----- ----- ----- -0.877 RESID 51 (D): 3.923 0.130 ----- ----- ----- 0.642 RESID 52 (W): -1.820 0.093 ----- ----- ----- 0.428 RESID 53 (N): -3.874 0.156 ----- ----- ----- -0.065 RESID 54 (D): 0.443 0.266 ----- ----- ----- -0.311 RESID 55 (D): 2.667 0.161 ----- ----- ----- 0.143 RESID 56 (R): -2.829 0.757 ----- ----- ----- 0.082 RESID 57 (C): -4.879 0.505 ----- ----- ----- 0.464 RESID 58 (T): -5.377 0.281 ----- ----- ----- 1.058 RESID 59 (G): 1.708 ----- ----- ----- ----- 0.575 RESID 60 (Q): -5.018 -0.248 ----- ----- ----- -0.570 RESID 61 (S): -3.230 -0.350 ----- ----- ----- -0.770 RESID 62 (A): 0.874 0.613 ----- ----- ----- 0.513 RESID 63 (D): 1.864 0.316 ----- ----- ----- 0.161 RESID 64 (C): 2.567 0.618 ----- ----- ----- 0.667 RESID 65 (P): ----- -0.132 ----- ----- ----- ----- RESID 66 (R): -2.835 -0.614 ----- ----- ----- 0.009 RESID 67 (N): 8.016 0.096 ----- ----- ----- 0.477 RESID 68 (P): ----- -0.049 ----- ----- ----- ----- RESID 69 (W): 3.017 -0.056 ----- ----- ----- 0.677 RESID 70 (N): -2.052 0.988 ----- ----- ----- 0.514 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 64 Average Difference: 0.111 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 74 Average Difference: -0.126 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.159 +/- 0.468 ppm