For BMRB entry 18269: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 117.314 4.276 RESID 2 (E): HA 4.294 4.294 4.060 0.234 RESID 2 (E): CA 56.517 56.517 57.897 -1.380 RESID 2 (E): CB 30.151 30.151 29.785 0.366 RESID 2 (E): H 8.621 8.621 8.616 0.005 RESID 3 (A): N 125.815 125.815 119.985 5.830 RESID 3 (A): HA 4.366 4.366 4.514 -0.148 RESID 3 (A): CA 52.657 52.657 51.709 0.948 RESID 3 (A): CB 18.947 18.947 21.214 -2.267 RESID 3 (A): H 8.598 8.598 8.147 0.451 RESID 4 (G): N 108.386 108.386 108.230 0.156 RESID 4 (G): CA 45.137 45.137 46.112 -0.975 RESID 4 (G): H 8.487 8.487 8.680 -0.193 RESID 5 (G): N 108.367 108.367 114.940 -6.573 RESID 5 (G): CA 44.754 44.754 44.578 0.176 RESID 5 (G): H 8.274 8.274 8.201 0.073 RESID 6 (R): N 121.577 121.577 118.735 2.842 RESID 6 (R): HA 4.675 4.675 4.053 0.622 RESID 6 (R): CA 53.881 53.881 55.867 -1.986 RESID 6 (R): CB 30.135 30.135 27.992 2.143 RESID 6 (R): H 8.297 8.297 8.105 0.192 RESID 7 (P): HA 4.491 4.491 4.707 -0.216 RESID 7 (P): CA 63.353 63.353 62.055 1.298 RESID 7 (P): CB 32.047 32.047 30.810 1.237 RESID 8 (G): N 109.658 109.658 108.165 1.493 RESID 8 (G): CA 45.088 45.088 46.417 -1.329 RESID 8 (G): H 8.660 8.660 7.979 0.681 RESID 9 (A): N 123.995 123.995 119.214 4.781 RESID 9 (A): HA 4.440 4.440 4.324 0.116 RESID 9 (A): CA 51.797 51.797 52.686 -0.889 RESID 9 (A): CB 19.279 19.279 18.775 0.504 RESID 9 (A): H 8.200 8.200 8.006 0.194 RESID 10 (D): N 119.834 119.834 118.184 1.650 RESID 10 (D): HA 4.657 4.657 4.701 -0.044 RESID 10 (D): CA 54.540 54.540 55.103 -0.563 RESID 10 (D): CB 41.506 41.506 41.990 -0.484 RESID 10 (D): H 8.290 8.290 8.249 0.041 RESID 11 (C): HA 4.630 4.630 4.308 0.322 RESID 11 (C): CA 54.758 54.758 61.360 -6.602 RESID 11 (C): CB 40.460 40.460 27.496 12.964 RESID 12 (E): HA 3.964 3.964 4.314 -0.350 RESID 12 (E): CA 61.377 61.377 57.205 4.172 RESID 12 (E): CB 31.255 31.255 30.194 1.061 RESID 13 (V): N 117.224 117.224 121.929 -4.705 RESID 13 (V): HA 3.746 3.746 3.706 0.040 RESID 13 (V): CA 65.046 65.046 66.843 -1.796 RESID 13 (V): CB 31.218 31.218 31.551 -0.333 RESID 13 (V): H 7.040 7.040 8.324 -1.284 RESID 14 (C): HA 4.085 4.085 4.149 -0.064 RESID 14 (C): CA 61.445 61.445 62.743 -1.298 RESID 14 (C): CB 41.219 41.219 25.877 15.342 RESID 15 (K): HA 4.059 4.059 4.063 -0.004 RESID 15 (K): CA 57.571 57.571 59.420 -1.849 RESID 15 (K): CB 32.250 32.250 31.960 0.290 RESID 16 (E): HA 4.331 4.331 4.147 0.184 RESID 16 (E): CA 59.174 59.174 59.126 0.048 RESID 16 (E): CB 29.406 29.406 29.334 0.072 RESID 16 (E): H 8.098 8.098 8.676 -0.578 RESID 17 (F): N 120.745 120.745 122.141 -1.396 RESID 17 (F): HA 4.315 4.315 4.381 -0.066 RESID 17 (F): CA 62.514 62.514 61.583 0.931 RESID 17 (F): CB 40.513 40.513 39.274 1.239 RESID 17 (F): H 9.126 9.126 8.331 0.795 RESID 18 (L): N 115.787 115.787 119.457 -3.670 RESID 18 (L): HA 4.143 4.143 3.592 0.551 RESID 18 (L): CA 57.877 57.877 58.280 -0.403 RESID 18 (L): CB 40.952 40.952 41.401 -0.449 RESID 18 (L): H 8.505 8.505 8.019 0.486 RESID 19 (N): N 117.635 117.635 116.809 0.826 RESID 19 (N): HA 4.876 4.876 4.397 0.479 RESID 19 (N): CA 56.474 56.474 56.838 -0.364 RESID 19 (N): CB 38.328 38.328 38.859 -0.532 RESID 19 (N): H 8.405 8.405 8.496 -0.091 RESID 20 (R): N 122.851 122.851 118.539 4.312 RESID 20 (R): HA 4.117 4.117 4.037 0.080 RESID 20 (R): CA 60.289 60.289 59.331 0.958 RESID 20 (R): CB 30.455 30.455 30.160 0.294 RESID 20 (R): H 8.325 8.325 8.007 0.318 RESID 21 (F): N 121.774 121.774 121.259 0.515 RESID 21 (F): HA 3.280 3.280 3.328 -0.048 RESID 21 (F): CA 59.011 59.011 60.373 -1.363 RESID 21 (F): CB 38.011 38.011 38.236 -0.225 RESID 21 (F): H 8.438 8.438 8.347 0.091 RESID 22 (Y): N 119.937 119.937 120.813 -0.876 RESID 22 (Y): HA 3.789 3.789 3.841 -0.052 RESID 22 (Y): CA 61.652 61.652 61.187 0.465 RESID 22 (Y): CB 38.274 38.274 38.256 0.018 RESID 22 (Y): H 8.708 8.708 8.255 0.453 RESID 23 (K): N 116.431 116.431 117.323 -0.892 RESID 23 (K): HA 3.859 3.859 3.794 0.065 RESID 23 (K): CA 59.143 59.143 58.142 1.001 RESID 23 (K): CB 32.217 32.217 31.343 0.874 RESID 23 (K): H 7.928 7.928 8.216 -0.288 RESID 24 (S): N 113.888 113.888 116.600 -2.712 RESID 24 (S): HA 4.325 4.325 4.165 0.160 RESID 24 (S): CA 61.016 61.016 61.562 -0.546 RESID 24 (S): CB 62.837 62.837 62.880 -0.043 RESID 24 (S): H 7.665 7.665 7.598 0.067 RESID 25 (L): N 119.663 119.663 121.941 -2.278 RESID 25 (L): HA 3.679 3.679 3.851 -0.172 RESID 25 (L): CA 57.505 57.505 58.301 -0.796 RESID 25 (L): CB 41.902 41.902 41.234 0.668 RESID 25 (L): H 7.573 7.573 7.623 -0.050 RESID 26 (I): N 119.781 119.781 118.428 1.353 RESID 26 (I): HA 3.856 3.856 3.554 0.302 RESID 26 (I): CA 63.549 63.549 63.678 -0.129 RESID 26 (I): CB 37.305 37.305 36.498 0.806 RESID 26 (I): H 8.094 8.094 7.502 0.592 RESID 27 (D): N 122.421 122.421 119.958 2.463 RESID 27 (D): HA 4.376 4.376 4.413 -0.037 RESID 27 (D): CA 57.020 57.020 56.505 0.515 RESID 27 (D): CB 40.080 40.080 41.239 -1.159 RESID 27 (D): H 9.091 9.091 7.768 1.323 RESID 28 (R): N 115.349 115.349 117.666 -2.317 RESID 28 (R): HA 4.305 4.305 4.157 0.148 RESID 28 (R): CA 56.498 56.498 56.911 -0.413 RESID 28 (R): CB 31.613 31.613 30.451 1.162 RESID 28 (R): H 7.587 7.587 8.434 -0.847 RESID 29 (G): N 109.999 109.999 107.531 2.468 RESID 29 (G): CA 46.661 46.661 45.359 1.302 RESID 29 (G): H 7.909 7.909 7.763 0.146 RESID 30 (V): N 118.740 118.740 118.112 0.628 RESID 30 (V): HA 3.759 3.759 4.446 -0.687 RESID 30 (V): CA 62.470 62.470 60.264 2.206 RESID 30 (V): CB 32.326 32.326 31.628 0.698 RESID 30 (V): H 7.701 7.701 8.116 -0.414 RESID 31 (N): N 123.250 123.250 118.297 4.953 RESID 31 (N): HA 4.713 4.713 4.778 -0.065 RESID 31 (N): CA 53.488 53.488 52.127 1.361 RESID 31 (N): CB 39.211 39.211 40.477 -1.266 RESID 31 (N): H 8.498 8.498 7.406 1.092 RESID 32 (F): N 126.076 126.076 114.310 11.766 RESID 32 (F): HA 4.138 4.138 4.170 -0.032 RESID 32 (F): CA 58.647 58.647 59.586 -0.938 RESID 32 (F): CB 36.779 36.779 38.067 -1.288 RESID 32 (F): H 8.783 8.783 8.604 0.179 RESID 33 (S): N 115.958 115.958 115.123 0.835 RESID 33 (S): HA 4.736 4.736 4.809 -0.073 RESID 33 (S): CA 56.745 56.745 56.989 -0.244 RESID 33 (S): CB 64.899 64.899 64.304 0.595 RESID 33 (S): H 7.699 7.699 7.798 -0.099 RESID 34 (L): N 124.359 124.359 127.512 -3.153 RESID 34 (L): HA 3.853 3.853 4.007 -0.154 RESID 34 (L): CA 59.671 59.671 58.198 1.473 RESID 34 (L): CB 41.546 41.546 41.540 0.006 RESID 34 (L): H 8.935 8.935 8.975 -0.040 RESID 35 (D): N 115.345 115.345 117.402 -2.057 RESID 35 (D): HA 4.378 4.378 4.466 -0.088 RESID 35 (D): CA 56.858 56.858 57.733 -0.875 RESID 35 (D): CB 40.160 40.160 40.254 -0.094 RESID 35 (D): H 8.575 8.575 8.609 -0.034 RESID 36 (T): N 116.789 116.789 116.927 -0.138 RESID 36 (T): HA 4.015 4.015 4.213 -0.198 RESID 36 (T): CA 66.069 66.069 66.410 -0.341 RESID 36 (T): CB 68.780 68.780 68.704 0.076 RESID 36 (T): H 7.593 7.593 7.325 0.268 RESID 37 (I): N 120.685 120.685 121.587 -0.902 RESID 37 (I): HA 3.369 3.369 3.781 -0.412 RESID 37 (I): CA 65.800 65.800 65.811 -0.010 RESID 37 (I): CB 37.091 37.091 37.548 -0.457 RESID 37 (I): H 8.436 8.436 8.616 -0.180 RESID 38 (E): N 118.792 118.792 120.688 -1.896 RESID 38 (E): HA 3.678 3.678 3.972 -0.294 RESID 38 (E): CA 61.060 61.060 59.819 1.241 RESID 38 (E): CB 29.871 29.871 29.515 0.356 RESID 38 (E): H 8.122 8.122 7.992 0.130 RESID 39 (K): N 116.986 116.986 120.060 -3.074 RESID 39 (K): HA 3.961 3.961 4.142 -0.181 RESID 39 (K): CA 59.746 59.746 58.722 1.024 RESID 39 (K): CB 32.310 32.310 32.121 0.189 RESID 39 (K): H 7.586 7.586 7.648 -0.062 RESID 40 (E): N 117.892 117.892 119.644 -1.752 RESID 40 (E): HA 4.205 4.205 4.365 -0.160 RESID 40 (E): CA 58.359 58.359 58.458 -0.099 RESID 40 (E): CB 28.579 28.579 29.412 -0.833 RESID 40 (E): H 8.690 8.690 8.532 0.158 RESID 41 (L): N 125.830 125.830 121.590 4.240 RESID 41 (L): HA 3.547 3.547 3.816 -0.269 RESID 41 (L): CA 57.828 57.828 58.356 -0.528 RESID 41 (L): CB 40.338 40.338 41.757 -1.419 RESID 41 (L): H 8.978 8.978 8.318 0.660 RESID 42 (I): N 119.900 119.900 119.093 0.807 RESID 42 (I): HA 3.584 3.584 3.491 0.093 RESID 42 (I): CA 65.832 65.832 65.732 0.100 RESID 42 (I): CB 37.790 37.790 37.565 0.225 RESID 42 (I): H 7.884 7.884 7.759 0.125 RESID 43 (S): N 114.071 114.071 116.249 -2.178 RESID 43 (S): HA 4.277 4.277 4.132 0.145 RESID 43 (S): CA 61.598 61.598 61.825 -0.227 RESID 43 (S): CB 62.767 62.767 63.220 -0.453 RESID 43 (S): H 7.791 7.791 8.159 -0.368 RESID 44 (F): N 125.036 125.036 122.842 2.194 RESID 44 (F): HA 4.329 4.329 4.429 -0.100 RESID 44 (F): CA 61.257 61.257 62.047 -0.790 RESID 44 (F): CB 40.631 40.631 39.627 1.004 RESID 44 (F): H 9.060 9.060 8.790 0.270 RESID 45 (C): N 112.824 112.824 118.851 -6.027 RESID 45 (C): HA 4.606 4.606 4.232 0.374 RESID 45 (C): CA 59.236 59.236 63.141 -3.905 RESID 45 (C): CB 42.623 42.623 25.975 16.648 RESID 45 (C): H 8.254 8.254 8.704 -0.450 RESID 46 (L): N 123.875 123.875 117.806 6.069 RESID 46 (L): HA 4.175 4.175 4.192 -0.017 RESID 46 (L): CA 58.151 58.151 56.844 1.307 RESID 46 (L): CB 42.252 42.252 42.178 0.074 RESID 46 (L): H 7.776 7.776 7.751 0.025 RESID 47 (D): N 116.880 116.880 119.638 -2.758 RESID 47 (D): HA 4.910 4.910 4.711 0.199 RESID 47 (D): CA 53.585 53.585 53.641 -0.056 RESID 47 (D): CB 40.375 40.375 39.835 0.540 RESID 47 (D): H 7.852 7.852 7.933 -0.081 RESID 48 (T): N 108.053 108.053 113.972 -5.919 RESID 48 (T): HA 4.461 4.461 4.430 0.031 RESID 48 (T): CA 60.844 60.844 60.634 0.210 RESID 48 (T): CB 73.395 73.395 71.111 2.284 RESID 48 (T): H 7.139 7.139 7.680 -0.541 RESID 49 (K): N 118.308 118.308 119.980 -1.672 RESID 49 (K): HA 4.718 4.718 4.651 0.067 RESID 49 (K): CA 54.044 54.044 54.152 -0.108 RESID 49 (K): CB 36.570 36.570 33.048 3.522 RESID 49 (K): H 8.755 8.755 8.326 0.429 RESID 50 (G): N 108.996 108.996 110.658 -1.662 RESID 50 (G): CA 46.843 46.843 47.773 -0.930 RESID 50 (G): H 8.866 8.866 8.684 0.182 RESID 51 (K): N 126.155 126.155 121.480 4.675 RESID 51 (K): HA 3.970 3.970 3.954 0.016 RESID 51 (K): CA 58.110 58.110 59.650 -1.540 RESID 51 (K): CB 32.619 32.619 31.793 0.826 RESID 51 (K): H 9.254 9.254 8.622 0.632 RESID 52 (E): N 116.496 116.496 118.396 -1.900 RESID 52 (E): HA 3.523 3.523 4.053 -0.530 RESID 52 (E): CA 59.390 59.390 59.124 0.266 RESID 52 (E): CB 28.686 28.686 29.845 -1.159 RESID 52 (E): H 8.223 8.223 8.105 0.118 RESID 53 (N): N 119.000 119.000 118.602 0.398 RESID 53 (N): HA 4.384 4.384 4.649 -0.265 RESID 53 (N): CA 56.978 56.978 55.511 1.467 RESID 53 (N): CB 39.446 39.446 38.564 0.882 RESID 53 (N): H 6.840 6.840 8.408 -1.568 RESID 54 (R): N 118.480 118.480 119.173 -0.693 RESID 54 (R): HA 3.769 3.769 4.449 -0.680 RESID 54 (R): CA 57.397 57.397 57.479 -0.082 RESID 54 (R): CB 28.740 28.740 30.418 -1.678 RESID 54 (R): H 7.456 7.456 8.069 -0.613 RESID 55 (L): N 118.688 118.688 121.985 -3.297 RESID 55 (L): HA 3.808 3.808 4.274 -0.466 RESID 55 (L): CA 58.459 58.459 58.162 0.297 RESID 55 (L): CB 40.120 40.120 41.861 -1.741 RESID 55 (L): H 7.843 7.843 7.938 -0.095 RESID 56 (C): N 115.905 115.905 117.057 -1.152 RESID 56 (C): HA 3.873 3.873 3.834 0.039 RESID 56 (C): CA 63.037 63.037 62.431 0.606 RESID 56 (C): CB 41.905 41.905 24.563 17.342 RESID 56 (C): H 7.752 7.752 7.711 0.041 RESID 57 (Y): N 121.810 121.810 118.614 3.196 RESID 57 (Y): HA 4.143 4.143 4.098 0.045 RESID 57 (Y): CA 61.315 61.315 60.420 0.894 RESID 57 (Y): CB 37.054 37.054 37.334 -0.280 RESID 57 (Y): H 7.911 7.911 7.437 0.474 RESID 58 (Y): N 121.916 121.916 114.297 7.619 RESID 58 (Y): HA 4.375 4.375 4.429 -0.054 RESID 58 (Y): CA 59.009 59.009 60.309 -1.300 RESID 58 (Y): CB 38.024 38.024 38.445 -0.421 RESID 58 (Y): H 8.334 8.334 7.716 0.618 RESID 59 (L): N 114.461 114.461 116.398 -1.937 RESID 59 (L): HA 4.120 4.120 4.565 -0.445 RESID 59 (L): CA 55.229 55.229 54.952 0.277 RESID 59 (L): CB 42.045 42.045 43.270 -1.225 RESID 59 (L): H 8.079 8.079 7.437 0.642 RESID 60 (G): N 102.559 102.559 104.724 -2.165 RESID 60 (G): CA 45.572 45.572 44.492 1.080 RESID 60 (G): H 7.562 7.562 7.917 -0.355 RESID 61 (A): N 120.327 120.327 123.492 -3.165 RESID 61 (A): HA 4.401 4.401 3.935 0.466 RESID 61 (A): CA 51.265 51.265 53.407 -2.142 RESID 61 (A): CB 20.337 20.337 18.011 2.326 RESID 61 (A): H 7.995 7.995 8.280 -0.285 RESID 62 (T): N 106.895 106.895 108.738 -1.843 RESID 62 (T): HA 4.518 4.518 3.869 0.649 RESID 62 (T): CA 59.982 59.982 63.130 -3.148 RESID 62 (T): CB 70.540 70.540 68.207 2.333 RESID 62 (T): H 7.156 7.156 8.589 -1.433 RESID 63 (K): N 121.251 121.251 114.798 6.453 RESID 63 (K): HA 4.097 4.097 4.060 0.037 RESID 63 (K): CA 58.272 58.272 57.892 0.380 RESID 63 (K): CB 32.155 32.155 31.291 0.864 RESID 63 (K): H 8.626 8.626 8.260 0.366 RESID 64 (D): N 116.607 116.607 118.385 -1.778 RESID 64 (D): HA 4.557 4.557 4.772 -0.215 RESID 64 (D): CA 53.902 53.902 53.098 0.804 RESID 64 (D): CB 40.106 40.106 43.133 -3.027 RESID 64 (D): H 8.441 8.441 7.827 0.614 RESID 65 (A): N 122.486 122.486 123.615 -1.129 RESID 65 (A): HA 4.085 4.085 4.024 0.061 RESID 65 (A): CA 52.549 52.549 53.872 -1.323 RESID 65 (A): CB 19.557 19.557 18.102 1.455 RESID 65 (A): H 7.368 7.368 8.475 -1.107 RESID 66 (A): N 124.171 124.171 123.795 0.376 RESID 66 (A): HA 4.444 4.444 4.704 -0.260 RESID 66 (A): CA 52.471 52.471 51.749 0.722 RESID 66 (A): CB 19.265 19.265 20.477 -1.212 RESID 66 (A): H 8.300 8.300 7.914 0.386 RESID 67 (T): N 111.638 111.638 117.806 -6.168 RESID 67 (T): HA 4.496 4.496 4.175 0.321 RESID 67 (T): CA 60.881 60.881 64.256 -3.375 RESID 67 (T): CB 70.199 70.199 68.989 1.210 RESID 67 (T): H 7.730 7.730 8.472 -0.742 RESID 68 (K): N 121.732 121.732 121.788 -0.056 RESID 68 (K): HA 4.536 4.536 4.229 0.307 RESID 68 (K): CA 56.562 56.562 58.216 -1.654 RESID 68 (K): CB 33.099 33.099 31.921 1.178 RESID 68 (K): H 8.502 8.502 8.196 0.306 RESID 69 (I): HA 4.339 4.339 3.917 0.422 RESID 69 (I): CA 61.706 61.706 63.209 -1.503 RESID 69 (I): CB 37.800 37.800 37.562 0.238 RESID 70 (L): HA 4.131 4.131 4.075 0.056 RESID 70 (L): CA 58.616 58.616 57.838 0.778 RESID 70 (L): CB 41.738 41.738 41.811 -0.073 RESID 71 (S): HA 4.817 4.817 4.251 0.566 RESID 71 (S): CA 60.667 60.667 61.323 -0.656 RESID 71 (S): CB 62.646 62.646 62.638 0.008 RESID 72 (E): HA 4.264 4.264 4.196 0.068 RESID 72 (E): CA 56.629 56.629 58.229 -1.600 RESID 72 (E): CB 28.247 28.247 29.420 -1.173 RESID 73 (V): N 114.786 114.786 116.531 -1.745 RESID 73 (V): HA 4.102 4.102 3.933 0.169 RESID 73 (V): CA 63.741 63.741 65.237 -1.496 RESID 73 (V): CB 33.265 33.265 33.041 0.224 RESID 73 (V): H 7.812 7.812 7.403 0.409 RESID 74 (T): HA 3.767 3.767 3.937 -0.170 RESID 74 (T): CA 65.584 65.584 66.148 -0.564 RESID 74 (T): CB 67.470 67.470 68.859 -1.389 RESID 75 (R): HA 4.246 4.246 4.218 0.028 RESID 75 (R): CA 61.383 61.383 60.155 1.228 RESID 75 (R): CB 28.620 28.620 27.889 0.731 RESID 76 (P): HA 4.485 4.485 4.534 -0.049 RESID 76 (P): CA 65.697 65.697 64.751 0.946 RESID 76 (P): CB 30.895 30.895 31.411 -0.516 RESID 77 (M): N 117.583 117.583 117.280 0.303 RESID 77 (M): HA 4.684 4.684 4.512 0.172 RESID 77 (M): CA 59.347 59.347 55.752 3.595 RESID 77 (M): CB 32.996 32.996 32.048 0.948 RESID 77 (M): H 7.685 7.685 7.779 -0.094 RESID 78 (S): N 114.578 114.578 113.871 0.707 RESID 78 (S): HA 4.226 4.226 4.602 -0.376 RESID 78 (S): CA 61.922 61.922 58.868 3.054 RESID 78 (S): CB 62.406 62.406 64.030 -1.624 RESID 78 (S): H 8.285 8.285 7.556 0.729 RESID 79 (V): N 111.248 111.248 119.314 -8.066 RESID 79 (V): HA 4.751 4.751 4.217 0.534 RESID 79 (V): CA 60.126 60.126 60.259 -0.133 RESID 79 (V): CB 30.346 30.346 34.981 -4.635 RESID 79 (V): H 7.004 7.004 7.122 -0.118 RESID 80 (H): N 116.703 116.703 128.004 -11.301 RESID 80 (H): HA 4.116 4.116 5.058 -0.942 RESID 80 (H): CA 56.826 56.826 57.450 -0.624 RESID 80 (H): CB 25.889 25.889 29.394 -3.505 RESID 80 (H): H 8.289 8.289 8.733 -0.444 RESID 81 (M): N 120.978 120.978 126.394 -5.416 RESID 81 (M): HA 4.512 4.512 4.873 -0.361 RESID 81 (M): CA 55.007 55.007 52.869 2.138 RESID 81 (M): CB 33.265 33.265 34.694 -1.429 RESID 81 (M): H 8.006 8.006 8.788 -0.782 RESID 82 (P): HA 4.341 4.341 4.161 0.180 RESID 82 (P): CA 63.236 63.236 64.628 -1.392 RESID 82 (P): CB 32.663 32.663 30.626 2.037 RESID 83 (A): N 126.545 126.545 119.554 6.991 RESID 83 (A): HA 3.946 3.946 3.729 0.217 RESID 83 (A): CA 55.973 55.973 54.573 1.400 RESID 83 (A): CB 19.475 19.475 18.180 1.295 RESID 83 (A): H 9.196 9.196 7.897 1.299 RESID 84 (M): N 114.734 114.734 117.290 -2.556 RESID 84 (M): HA 4.024 4.024 4.290 -0.266 RESID 84 (M): CA 58.812 58.812 58.662 0.150 RESID 84 (M): CB 32.242 32.242 32.457 -0.215 RESID 84 (M): H 9.289 9.289 7.782 1.507 RESID 85 (K): N 116.490 116.490 120.539 -4.049 RESID 85 (K): HA 4.174 4.174 4.337 -0.163 RESID 85 (K): CA 58.116 58.116 58.501 -0.385 RESID 85 (K): CB 31.793 31.793 31.854 -0.061 RESID 85 (K): H 6.997 6.997 8.150 -1.153 RESID 86 (I): N 120.561 120.561 119.909 0.652 RESID 86 (I): HA 3.615 3.615 3.720 -0.105 RESID 86 (I): CA 66.278 66.278 64.438 1.840 RESID 86 (I): CB 37.520 37.520 37.668 -0.148 RESID 86 (I): H 7.875 7.875 7.765 0.110 RESID 87 (C): N 117.323 117.323 119.029 -1.706 RESID 87 (C): HA 4.076 4.076 4.180 -0.104 RESID 87 (C): CA 61.060 61.060 61.061 -0.001 RESID 87 (C): CB 42.733 42.733 25.847 16.886 RESID 87 (C): H 8.643 8.643 7.756 0.887 RESID 88 (E): N 118.070 118.070 120.279 -2.209 RESID 88 (E): HA 3.948 3.948 4.011 -0.063 RESID 88 (E): CA 59.763 59.763 59.061 0.702 RESID 88 (E): CB 29.764 29.764 29.461 0.303 RESID 88 (E): H 8.045 8.045 7.919 0.126 RESID 89 (K): N 119.719 119.719 119.715 0.004 RESID 89 (K): HA 4.138 4.138 4.061 0.077 RESID 89 (K): CA 59.130 59.130 59.123 0.007 RESID 89 (K): CB 31.703 31.703 32.358 -0.655 RESID 89 (K): H 7.530 7.530 8.064 -0.534 RESID 90 (L): N 119.550 119.550 120.100 -0.550 RESID 90 (L): HA 3.965 3.965 4.023 -0.058 RESID 90 (L): CA 57.343 57.343 57.840 -0.497 RESID 90 (L): CB 40.991 40.991 41.579 -0.588 RESID 90 (L): H 8.422 8.422 8.223 0.199 RESID 91 (K): N 119.180 119.180 116.976 2.204 RESID 91 (K): HA 3.862 3.862 4.270 -0.408 RESID 91 (K): CA 58.605 58.605 58.083 0.522 RESID 91 (K): CB 32.477 32.477 32.067 0.410 RESID 91 (K): H 8.218 8.218 7.346 0.872 RESID 92 (K): N 113.632 113.632 117.657 -4.025 RESID 92 (K): HA 4.053 4.053 4.163 -0.110 RESID 92 (K): CA 57.558 57.558 57.543 0.015 RESID 92 (K): CB 31.934 31.934 32.681 -0.747 RESID 92 (K): H 6.984 6.984 7.492 -0.508 RESID 93 (L): N 119.104 119.104 118.828 0.276 RESID 93 (L): HA 4.290 4.290 4.366 -0.076 RESID 93 (L): CA 56.104 56.104 55.727 0.377 RESID 93 (L): CB 42.102 42.102 43.633 -1.531 RESID 93 (L): H 7.456 7.456 7.501 -0.045 RESID 94 (D): N 116.790 116.790 116.121 0.669 RESID 94 (D): HA 4.556 4.556 4.820 -0.264 RESID 94 (D): CA 54.366 54.366 54.016 0.350 RESID 94 (D): CB 41.173 41.173 44.271 -3.098 RESID 94 (D): H 7.911 7.911 8.277 -0.366 RESID 95 (S): N 122.399 122.399 118.721 3.678 RESID 95 (S): HA 4.186 4.186 4.282 -0.096 RESID 95 (S): CA 61.472 61.472 60.058 1.414 RESID 95 (S): CB 62.568 62.568 63.348 -0.780 RESID 95 (S): H 8.894 8.894 8.751 0.143 RESID 96 (Q): N 120.800 120.800 121.692 -0.892 RESID 96 (Q): HA 3.862 3.862 4.011 -0.149 RESID 96 (Q): CA 58.151 58.151 57.349 0.802 RESID 96 (Q): CB 28.417 28.417 28.213 0.204 RESID 96 (Q): H 8.610 8.610 8.651 -0.041 RESID 97 (I): N 117.387 117.387 116.355 1.032 RESID 97 (I): HA 3.399 3.399 3.461 -0.062 RESID 97 (I): CA 65.831 65.831 62.879 2.952 RESID 97 (I): CB 38.274 38.274 37.896 0.378 RESID 97 (I): H 7.470 7.470 7.566 -0.096 RESID 98 (C): N 113.485 113.485 120.814 -7.329 RESID 98 (C): HA 5.071 5.071 4.325 0.746 RESID 98 (C): CA 61.973 61.973 59.162 2.811 RESID 98 (C): CB 48.586 48.586 24.260 24.326 RESID 98 (C): H 7.410 7.410 7.563 -0.153 RESID 99 (E): N 119.123 119.123 125.156 -6.033 RESID 99 (E): HA 4.323 4.323 4.276 0.047 RESID 99 (E): CA 56.726 56.726 56.351 0.375 RESID 99 (E): CB 29.979 29.979 31.044 -1.065 RESID 99 (E): H 7.308 7.308 7.817 -0.509 RESID 100 (L): N 115.771 115.771 117.018 -1.247 RESID 100 (L): HA 4.297 4.297 3.921 0.376 RESID 100 (L): CA 55.682 55.682 55.596 0.086 RESID 100 (L): CB 42.961 42.961 40.630 2.331 RESID 100 (L): H 6.496 6.496 8.513 -2.017 RESID 101 (K): N 125.672 125.672 118.988 6.684 RESID 101 (K): HA 4.594 4.594 4.060 0.534 RESID 101 (K): CA 55.350 55.350 56.351 -1.001 RESID 101 (K): CB 35.723 35.723 32.040 3.683 RESID 101 (K): H 8.575 8.575 7.295 1.280 RESID 102 (Y): N 120.395 120.395 124.099 -3.704 RESID 102 (Y): HA 4.382 4.382 4.218 0.164 RESID 102 (Y): CA 60.024 60.024 61.617 -1.593 RESID 102 (Y): CB 38.328 38.328 38.909 -0.581 RESID 102 (Y): H 8.756 8.756 8.846 -0.090 RESID 103 (E): N 121.550 121.550 116.319 5.231 RESID 103 (E): HA 4.392 4.392 4.573 -0.181 RESID 103 (E): CA 56.327 56.327 55.934 0.393 RESID 103 (E): CB 30.302 30.302 29.314 0.988 RESID 103 (E): H 8.835 8.835 8.326 0.509 RESID 104 (K): N 122.957 122.957 121.637 1.320 RESID 104 (K): HA 4.461 4.461 4.292 0.169 RESID 104 (K): CA 56.274 56.274 56.620 -0.346 RESID 104 (K): CB 33.047 33.047 32.716 0.331 RESID 104 (K): H 8.490 8.490 8.927 -0.437 N HA C CA CB H RESID 3 (A): 5.830 -0.148 ----- 0.948 -2.267 0.451 RESID 4 (G): 0.156 ----- ----- -0.975 ----- -0.193 RESID 5 (G): -6.573 ----- ----- 0.176 ----- 0.073 RESID 6 (R): 2.842 0.622 ----- -1.986 2.143 0.192 RESID 7 (P): ----- -0.216 ----- 1.298 1.237 ----- RESID 8 (G): 1.493 ----- ----- -1.329 ----- 0.681 RESID 9 (A): 4.781 0.116 ----- -0.889 0.504 0.194 RESID 10 (D): 1.650 -0.044 ----- -0.563 -0.484 0.041 RESID 11 (C): ----- 0.322 ----- -6.602 12.964 ----- RESID 12 (E): ----- -0.350 ----- 4.172 1.061 ----- RESID 13 (V): -4.705 0.040 ----- -1.796 -0.333 -1.284 RESID 14 (C): ----- -0.064 ----- -1.298 15.342 ----- RESID 15 (K): ----- -0.004 ----- -1.849 0.290 ----- RESID 16 (E): ----- 0.184 ----- 0.048 0.072 -0.578 RESID 17 (F): -1.396 -0.066 ----- 0.931 1.239 0.795 RESID 18 (L): -3.670 0.551 ----- -0.403 -0.449 0.486 RESID 19 (N): 0.826 0.479 ----- -0.364 -0.532 -0.091 RESID 20 (R): 4.312 0.080 ----- 0.958 0.294 0.318 RESID 21 (F): 0.515 -0.048 ----- -1.363 -0.225 0.091 RESID 22 (Y): -0.876 -0.052 ----- 0.465 0.018 0.453 RESID 23 (K): -0.892 0.065 ----- 1.001 0.874 -0.288 RESID 24 (S): -2.712 0.160 ----- -0.546 -0.043 0.067 RESID 25 (L): -2.278 -0.172 ----- -0.796 0.668 -0.050 RESID 26 (I): 1.353 0.302 ----- -0.129 0.806 0.592 RESID 27 (D): 2.463 -0.037 ----- 0.515 -1.159 1.323 RESID 28 (R): -2.317 0.148 ----- -0.413 1.162 -0.847 RESID 29 (G): 2.468 ----- ----- 1.302 ----- 0.146 RESID 30 (V): 0.628 -0.687 ----- 2.206 0.698 -0.414 RESID 31 (N): 4.953 -0.065 ----- 1.361 -1.266 1.092 RESID 32 (F): 11.766 -0.032 ----- -0.938 -1.288 0.179 RESID 33 (S): 0.835 -0.073 ----- -0.244 0.595 -0.099 RESID 34 (L): -3.153 -0.154 ----- 1.473 0.006 -0.040 RESID 35 (D): -2.057 -0.088 ----- -0.875 -0.094 -0.034 RESID 36 (T): -0.138 -0.198 ----- -0.341 0.076 0.268 RESID 37 (I): -0.902 -0.412 ----- -0.010 -0.457 -0.180 RESID 38 (E): -1.896 -0.294 ----- 1.241 0.356 0.130 RESID 39 (K): -3.074 -0.181 ----- 1.024 0.189 -0.062 RESID 40 (E): -1.752 -0.160 ----- -0.099 -0.833 0.158 RESID 41 (L): 4.240 -0.269 ----- -0.528 -1.419 0.660 RESID 42 (I): 0.807 0.093 ----- 0.100 0.225 0.125 RESID 43 (S): -2.178 0.145 ----- -0.227 -0.453 -0.368 RESID 44 (F): 2.194 -0.100 ----- -0.790 1.004 0.270 RESID 45 (C): -6.027 0.374 ----- -3.905 16.648 -0.450 RESID 46 (L): 6.069 -0.017 ----- 1.307 0.074 0.025 RESID 47 (D): -2.758 0.199 ----- -0.056 0.540 -0.081 RESID 48 (T): -5.919 0.031 ----- 0.210 2.284 -0.541 RESID 49 (K): -1.672 0.067 ----- -0.108 3.522 0.429 RESID 50 (G): -1.662 ----- ----- -0.930 ----- 0.182 RESID 51 (K): 4.675 0.016 ----- -1.540 0.826 0.632 RESID 52 (E): -1.900 -0.530 ----- 0.266 -1.159 0.118 RESID 53 (N): 0.398 -0.265 ----- 1.467 0.882 -1.568 RESID 54 (R): -0.693 -0.680 ----- -0.082 -1.678 -0.613 RESID 55 (L): -3.297 -0.466 ----- 0.297 -1.741 -0.095 RESID 56 (C): -1.152 0.039 ----- 0.606 17.342 0.041 RESID 57 (Y): 3.196 0.045 ----- 0.894 -0.280 0.474 RESID 58 (Y): 7.619 -0.054 ----- -1.300 -0.421 0.618 RESID 59 (L): -1.937 -0.445 ----- 0.277 -1.225 0.642 RESID 60 (G): -2.165 ----- ----- 1.080 ----- -0.355 RESID 61 (A): -3.165 0.466 ----- -2.142 2.326 -0.285 RESID 62 (T): -1.843 0.649 ----- -3.148 2.333 -1.433 RESID 63 (K): 6.453 0.037 ----- 0.380 0.864 0.366 RESID 64 (D): -1.778 -0.215 ----- 0.804 -3.027 0.614 RESID 65 (A): -1.129 0.061 ----- -1.323 1.455 -1.107 RESID 66 (A): 0.376 -0.260 ----- 0.722 -1.212 0.386 RESID 67 (T): -6.168 0.321 ----- -3.375 1.210 -0.742 RESID 68 (K): -0.056 0.307 ----- -1.654 1.178 0.306 RESID 69 (I): ----- 0.422 ----- -1.503 0.238 ----- RESID 70 (L): ----- 0.056 ----- 0.778 -0.073 ----- RESID 71 (S): ----- 0.566 ----- -0.656 0.008 ----- RESID 72 (E): ----- 0.068 ----- -1.600 -1.173 ----- RESID 73 (V): -1.745 0.169 ----- -1.496 0.224 0.409 RESID 74 (T): ----- -0.170 ----- -0.564 -1.389 ----- RESID 75 (R): ----- 0.028 ----- 1.228 0.731 ----- RESID 76 (P): ----- -0.049 ----- 0.946 -0.516 ----- RESID 77 (M): 0.303 0.172 ----- 3.595 0.948 -0.094 RESID 78 (S): 0.707 -0.376 ----- 3.054 -1.624 0.729 RESID 79 (V): -8.066 0.534 ----- -0.133 -4.635 -0.118 RESID 80 (H): -11.301 -0.942 ----- -0.624 -3.505 -0.444 RESID 81 (M): -5.416 -0.361 ----- 2.138 -1.429 -0.782 RESID 82 (P): ----- 0.180 ----- -1.392 2.037 ----- RESID 83 (A): 6.991 0.217 ----- 1.400 1.295 1.299 RESID 84 (M): -2.556 -0.266 ----- 0.150 -0.215 1.507 RESID 85 (K): -4.049 -0.163 ----- -0.385 -0.061 -1.153 RESID 86 (I): 0.652 -0.105 ----- 1.840 -0.148 0.110 RESID 87 (C): -1.706 -0.104 ----- -0.001 16.886 0.887 RESID 88 (E): -2.209 -0.063 ----- 0.702 0.303 0.126 RESID 89 (K): 0.004 0.077 ----- 0.007 -0.655 -0.534 RESID 90 (L): -0.550 -0.058 ----- -0.497 -0.588 0.199 RESID 91 (K): 2.204 -0.408 ----- 0.522 0.410 0.872 RESID 92 (K): -4.025 -0.110 ----- 0.015 -0.747 -0.508 RESID 93 (L): 0.276 -0.076 ----- 0.377 -1.531 -0.045 RESID 94 (D): 0.669 -0.264 ----- 0.350 -3.098 -0.366 RESID 95 (S): 3.678 -0.096 ----- 1.414 -0.780 0.143 RESID 96 (Q): -0.892 -0.149 ----- 0.802 0.204 -0.041 RESID 97 (I): 1.032 -0.062 ----- 2.952 0.378 -0.096 RESID 98 (C): -7.329 0.746 ----- 2.811 24.326 -0.153 RESID 99 (E): -6.033 0.047 ----- 0.375 -1.065 -0.509 RESID 100 (L): -1.247 0.376 ----- 0.086 2.331 -2.017 RESID 101 (K): 6.684 0.534 ----- -1.001 3.683 1.280 RESID 102 (Y): -3.704 0.164 ----- -1.593 -0.581 -0.090 RESID 103 (E): 5.231 -0.181 ----- 0.393 0.988 0.509 RESID 104 (K): 1.320 0.169 ----- -0.346 0.331 -0.437 DATA CS_STAT_INFO N RMS: 3.824 ppm Count: 89 Average Difference: 0.312 +/- 3.833 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 107 Average Difference: -0.020 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 103 Average Difference: 0.045 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 4.572 ppm Count: 97 Average Difference: -1.063 +/- 4.470 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 90 Average Difference: -0.028 +/- 0.622 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 117.985 3.605 RESID 2 (E): HA 4.294 4.294 3.974 0.320 RESID 2 (E): CA 56.517 56.517 57.330 -0.813 RESID 2 (E): CB 30.151 30.151 29.254 0.897 RESID 2 (E): H 8.621 8.621 8.873 -0.252 RESID 3 (A): N 125.815 125.815 123.708 2.107 RESID 3 (A): HA 4.366 4.366 4.740 -0.374 RESID 3 (A): CA 52.657 52.657 50.949 1.708 RESID 3 (A): CB 18.947 18.947 21.813 -2.866 RESID 3 (A): H 8.598 8.598 8.265 0.333 RESID 4 (G): N 108.386 108.386 108.573 -0.187 RESID 4 (G): CA 45.137 45.137 45.987 -0.850 RESID 4 (G): H 8.487 8.487 8.747 -0.260 RESID 5 (G): N 108.367 108.367 114.858 -6.491 RESID 5 (G): CA 44.754 44.754 44.669 0.085 RESID 5 (G): H 8.274 8.274 8.136 0.138 RESID 6 (R): N 121.577 121.577 117.982 3.595 RESID 6 (R): HA 4.675 4.675 4.030 0.645 RESID 6 (R): CA 53.881 53.881 55.861 -1.980 RESID 6 (R): CB 30.135 30.135 27.717 2.418 RESID 6 (R): H 8.297 8.297 8.122 0.175 RESID 7 (P): HA 4.491 4.491 4.729 -0.238 RESID 7 (P): CA 63.353 63.353 62.022 1.331 RESID 7 (P): CB 32.047 32.047 31.105 0.942 RESID 8 (G): N 109.658 109.658 108.020 1.638 RESID 8 (G): CA 45.088 45.088 45.655 -0.567 RESID 8 (G): H 8.660 8.660 8.045 0.615 RESID 9 (A): N 123.995 123.995 120.715 3.280 RESID 9 (A): HA 4.440 4.440 4.389 0.051 RESID 9 (A): CA 51.797 51.797 52.905 -1.108 RESID 9 (A): CB 19.279 19.279 18.885 0.394 RESID 9 (A): H 8.200 8.200 8.091 0.109 RESID 10 (D): N 119.834 119.834 117.161 2.673 RESID 10 (D): HA 4.657 4.657 4.619 0.038 RESID 10 (D): CA 54.540 54.540 54.266 0.274 RESID 10 (D): CB 41.506 41.506 41.509 -0.003 RESID 10 (D): H 8.290 8.290 8.374 -0.084 RESID 11 (C): HA 4.630 4.630 4.481 0.149 RESID 11 (C): CA 54.758 54.758 60.273 -5.515 RESID 11 (C): CB 40.460 40.460 25.385 15.075 RESID 12 (E): HA 3.964 3.964 3.995 -0.031 RESID 12 (E): CA 61.377 61.377 60.428 0.949 RESID 12 (E): CB 31.255 31.255 29.765 1.490 RESID 13 (V): N 117.224 117.224 118.203 -0.979 RESID 13 (V): HA 3.746 3.746 3.806 -0.060 RESID 13 (V): CA 65.046 65.046 65.955 -0.909 RESID 13 (V): CB 31.218 31.218 30.477 0.740 RESID 13 (V): H 7.040 7.040 8.006 -0.966 RESID 14 (C): HA 4.085 4.085 4.120 -0.035 RESID 14 (C): CA 61.445 61.445 62.493 -1.048 RESID 14 (C): CB 41.219 41.219 25.976 15.243 RESID 15 (K): HA 4.059 4.059 4.038 0.021 RESID 15 (K): CA 57.571 57.571 59.548 -1.978 RESID 15 (K): CB 32.250 32.250 31.781 0.469 RESID 16 (E): HA 4.331 4.331 4.193 0.138 RESID 16 (E): CA 59.174 59.174 58.926 0.248 RESID 16 (E): CB 29.406 29.406 29.193 0.213 RESID 16 (E): H 8.098 8.098 8.084 0.014 RESID 17 (F): N 120.745 120.745 122.571 -1.826 RESID 17 (F): HA 4.315 4.315 4.407 -0.092 RESID 17 (F): CA 62.514 62.514 62.197 0.317 RESID 17 (F): CB 40.513 40.513 39.312 1.201 RESID 17 (F): H 9.126 9.126 8.111 1.015 RESID 18 (L): N 115.787 115.787 119.359 -3.572 RESID 18 (L): HA 4.143 4.143 3.824 0.319 RESID 18 (L): CA 57.877 57.877 58.398 -0.521 RESID 18 (L): CB 40.952 40.952 41.436 -0.484 RESID 18 (L): H 8.505 8.505 8.379 0.126 RESID 19 (N): N 117.635 117.635 116.780 0.855 RESID 19 (N): HA 4.876 4.876 4.447 0.429 RESID 19 (N): CA 56.474 56.474 56.852 -0.378 RESID 19 (N): CB 38.328 38.328 38.846 -0.518 RESID 19 (N): H 8.405 8.405 8.404 0.001 RESID 20 (R): N 122.851 122.851 119.225 3.626 RESID 20 (R): HA 4.117 4.117 4.024 0.093 RESID 20 (R): CA 60.289 60.289 59.653 0.636 RESID 20 (R): CB 30.455 30.455 30.216 0.239 RESID 20 (R): H 8.325 8.325 7.816 0.509 RESID 21 (F): N 121.774 121.774 121.685 0.089 RESID 21 (F): HA 3.280 3.280 2.870 0.410 RESID 21 (F): CA 59.011 59.011 60.469 -1.458 RESID 21 (F): CB 38.011 38.011 38.017 -0.006 RESID 21 (F): H 8.438 8.438 7.826 0.612 RESID 22 (Y): N 119.937 119.937 120.399 -0.462 RESID 22 (Y): HA 3.789 3.789 3.825 -0.036 RESID 22 (Y): CA 61.652 61.652 60.156 1.496 RESID 22 (Y): CB 38.274 38.274 38.295 -0.021 RESID 22 (Y): H 8.708 8.708 8.507 0.201 RESID 23 (K): N 116.431 116.431 117.234 -0.803 RESID 23 (K): HA 3.859 3.859 3.897 -0.038 RESID 23 (K): CA 59.143 59.143 58.094 1.048 RESID 23 (K): CB 32.217 32.217 31.514 0.703 RESID 23 (K): H 7.928 7.928 7.746 0.182 RESID 24 (S): N 113.888 113.888 118.280 -4.392 RESID 24 (S): HA 4.325 4.325 4.127 0.198 RESID 24 (S): CA 61.016 61.016 62.926 -1.910 RESID 24 (S): CB 62.837 62.837 62.825 0.012 RESID 24 (S): H 7.665 7.665 7.900 -0.235 RESID 25 (L): N 119.663 119.663 120.657 -0.994 RESID 25 (L): HA 3.679 3.679 3.912 -0.233 RESID 25 (L): CA 57.505 57.505 57.948 -0.443 RESID 25 (L): CB 41.902 41.902 40.886 1.016 RESID 25 (L): H 7.573 7.573 7.489 0.084 RESID 26 (I): N 119.781 119.781 119.173 0.608 RESID 26 (I): HA 3.856 3.856 3.741 0.115 RESID 26 (I): CA 63.549 63.549 63.863 -0.314 RESID 26 (I): CB 37.305 37.305 36.783 0.522 RESID 26 (I): H 8.094 8.094 7.007 1.087 RESID 27 (D): N 122.421 122.421 120.095 2.326 RESID 27 (D): HA 4.376 4.376 4.411 -0.035 RESID 27 (D): CA 57.020 57.020 56.679 0.341 RESID 27 (D): CB 40.080 40.080 41.340 -1.260 RESID 27 (D): H 9.091 9.091 7.988 1.103 RESID 28 (R): N 115.349 115.349 116.965 -1.616 RESID 28 (R): HA 4.305 4.305 4.456 -0.151 RESID 28 (R): CA 56.498 56.498 56.284 0.214 RESID 28 (R): CB 31.613 31.613 30.911 0.702 RESID 28 (R): H 7.587 7.587 8.362 -0.775 RESID 29 (G): N 109.999 109.999 109.005 0.994 RESID 29 (G): CA 46.661 46.661 45.488 1.173 RESID 29 (G): H 7.909 7.909 7.782 0.127 RESID 30 (V): N 118.740 118.740 118.201 0.539 RESID 30 (V): HA 3.759 3.759 4.200 -0.441 RESID 30 (V): CA 62.470 62.470 61.713 0.757 RESID 30 (V): CB 32.326 32.326 32.940 -0.614 RESID 30 (V): H 7.701 7.701 8.502 -0.801 RESID 31 (N): N 123.250 123.250 117.643 5.607 RESID 31 (N): HA 4.713 4.713 4.657 0.056 RESID 31 (N): CA 53.488 53.488 52.343 1.145 RESID 31 (N): CB 39.211 39.211 39.462 -0.252 RESID 31 (N): H 8.498 8.498 7.480 1.018 RESID 32 (F): N 126.076 126.076 111.896 14.180 RESID 32 (F): HA 4.138 4.138 4.314 -0.176 RESID 32 (F): CA 58.647 58.647 60.057 -1.410 RESID 32 (F): CB 36.779 36.779 37.678 -0.899 RESID 32 (F): H 8.783 8.783 8.716 0.067 RESID 33 (S): N 115.958 115.958 115.342 0.616 RESID 33 (S): HA 4.736 4.736 4.863 -0.127 RESID 33 (S): CA 56.745 56.745 57.300 -0.555 RESID 33 (S): CB 64.899 64.899 64.490 0.409 RESID 33 (S): H 7.699 7.699 7.836 -0.137 RESID 34 (L): N 124.359 124.359 128.434 -4.075 RESID 34 (L): HA 3.853 3.853 4.072 -0.219 RESID 34 (L): CA 59.671 59.671 58.183 1.488 RESID 34 (L): CB 41.546 41.546 41.822 -0.276 RESID 34 (L): H 8.935 8.935 8.871 0.064 RESID 35 (D): N 115.345 115.345 117.628 -2.283 RESID 35 (D): HA 4.378 4.378 4.458 -0.080 RESID 35 (D): CA 56.858 56.858 57.485 -0.627 RESID 35 (D): CB 40.160 40.160 40.570 -0.410 RESID 35 (D): H 8.575 8.575 8.601 -0.026 RESID 36 (T): N 116.789 116.789 117.022 -0.233 RESID 36 (T): HA 4.015 4.015 4.146 -0.131 RESID 36 (T): CA 66.069 66.069 66.801 -0.732 RESID 36 (T): CB 68.780 68.780 68.767 0.013 RESID 36 (T): H 7.593 7.593 7.301 0.292 RESID 37 (I): N 120.685 120.685 121.561 -0.876 RESID 37 (I): HA 3.369 3.369 3.718 -0.349 RESID 37 (I): CA 65.800 65.800 65.817 -0.017 RESID 37 (I): CB 37.091 37.091 37.631 -0.540 RESID 37 (I): H 8.436 8.436 8.672 -0.236 RESID 38 (E): N 118.792 118.792 121.020 -2.228 RESID 38 (E): HA 3.678 3.678 3.919 -0.241 RESID 38 (E): CA 61.060 61.060 59.928 1.132 RESID 38 (E): CB 29.871 29.871 29.533 0.338 RESID 38 (E): H 8.122 8.122 8.046 0.076 RESID 39 (K): N 116.986 116.986 118.667 -1.681 RESID 39 (K): HA 3.961 3.961 4.096 -0.135 RESID 39 (K): CA 59.746 59.746 58.763 0.983 RESID 39 (K): CB 32.310 32.310 32.027 0.283 RESID 39 (K): H 7.586 7.586 7.877 -0.291 RESID 40 (E): N 117.892 117.892 118.895 -1.003 RESID 40 (E): HA 4.205 4.205 4.378 -0.173 RESID 40 (E): CA 58.359 58.359 57.864 0.495 RESID 40 (E): CB 28.579 28.579 29.296 -0.717 RESID 40 (E): H 8.690 8.690 7.993 0.697 RESID 41 (L): N 125.830 125.830 122.940 2.890 RESID 41 (L): HA 3.547 3.547 3.850 -0.303 RESID 41 (L): CA 57.828 57.828 57.996 -0.168 RESID 41 (L): CB 40.338 40.338 41.697 -1.359 RESID 41 (L): H 8.978 8.978 8.141 0.837 RESID 42 (I): N 119.900 119.900 119.654 0.246 RESID 42 (I): HA 3.584 3.584 4.056 -0.472 RESID 42 (I): CA 65.832 65.832 64.372 1.460 RESID 42 (I): CB 37.790 37.790 37.734 0.056 RESID 42 (I): H 7.884 7.884 8.164 -0.280 RESID 43 (S): N 114.071 114.071 115.777 -1.706 RESID 43 (S): HA 4.277 4.277 4.164 0.113 RESID 43 (S): CA 61.598 61.598 61.732 -0.134 RESID 43 (S): CB 62.767 62.767 63.225 -0.458 RESID 43 (S): H 7.791 7.791 7.998 -0.207 RESID 44 (F): N 125.036 125.036 121.706 3.330 RESID 44 (F): HA 4.329 4.329 4.256 0.073 RESID 44 (F): CA 61.257 61.257 61.424 -0.167 RESID 44 (F): CB 40.631 40.631 39.255 1.376 RESID 44 (F): H 9.060 9.060 8.772 0.288 RESID 45 (C): N 112.824 112.824 119.594 -6.770 RESID 45 (C): HA 4.606 4.606 4.320 0.286 RESID 45 (C): CA 59.236 59.236 63.279 -4.043 RESID 45 (C): CB 42.623 42.623 26.219 16.404 RESID 45 (C): H 8.254 8.254 8.332 -0.078 RESID 46 (L): N 123.875 123.875 117.459 6.416 RESID 46 (L): HA 4.175 4.175 4.237 -0.062 RESID 46 (L): CA 58.151 58.151 55.929 2.222 RESID 46 (L): CB 42.252 42.252 41.856 0.396 RESID 46 (L): H 7.776 7.776 7.625 0.151 RESID 47 (D): N 116.880 116.880 118.086 -1.206 RESID 47 (D): HA 4.910 4.910 4.395 0.515 RESID 47 (D): CA 53.585 53.585 55.729 -2.144 RESID 47 (D): CB 40.375 40.375 41.444 -1.069 RESID 47 (D): H 7.852 7.852 8.000 -0.148 RESID 48 (T): N 108.053 108.053 112.402 -4.349 RESID 48 (T): HA 4.461 4.461 4.201 0.260 RESID 48 (T): CA 60.844 60.844 62.130 -1.286 RESID 48 (T): CB 73.395 73.395 70.080 3.315 RESID 48 (T): H 7.139 7.139 7.498 -0.359 RESID 49 (K): N 118.308 118.308 117.554 0.754 RESID 49 (K): HA 4.718 4.718 4.524 0.194 RESID 49 (K): CA 54.044 54.044 55.238 -1.194 RESID 49 (K): CB 36.570 36.570 34.002 2.568 RESID 49 (K): H 8.755 8.755 8.161 0.594 RESID 50 (G): N 108.996 108.996 108.330 0.666 RESID 50 (G): CA 46.843 46.843 47.617 -0.774 RESID 50 (G): H 8.866 8.866 8.853 0.013 RESID 51 (K): N 126.155 126.155 121.159 4.996 RESID 51 (K): HA 3.970 3.970 4.035 -0.066 RESID 51 (K): CA 58.110 58.110 59.487 -1.377 RESID 51 (K): CB 32.619 32.619 32.118 0.501 RESID 51 (K): H 9.254 9.254 8.538 0.716 RESID 52 (E): N 116.496 116.496 119.338 -2.842 RESID 52 (E): HA 3.523 3.523 4.211 -0.688 RESID 52 (E): CA 59.390 59.390 59.477 -0.087 RESID 52 (E): CB 28.686 28.686 29.478 -0.792 RESID 52 (E): H 8.223 8.223 8.122 0.101 RESID 53 (N): N 119.000 119.000 119.931 -0.931 RESID 53 (N): HA 4.384 4.384 4.743 -0.359 RESID 53 (N): CA 56.978 56.978 55.883 1.095 RESID 53 (N): CB 39.446 39.446 38.678 0.768 RESID 53 (N): H 6.840 6.840 8.742 -1.902 RESID 54 (R): N 118.480 118.480 120.140 -1.660 RESID 54 (R): HA 3.769 3.769 4.205 -0.436 RESID 54 (R): CA 57.397 57.397 58.074 -0.677 RESID 54 (R): CB 28.740 28.740 29.945 -1.205 RESID 54 (R): H 7.456 7.456 8.038 -0.582 RESID 55 (L): N 118.688 118.688 121.225 -2.537 RESID 55 (L): HA 3.808 3.808 4.158 -0.350 RESID 55 (L): CA 58.459 58.459 58.011 0.448 RESID 55 (L): CB 40.120 40.120 41.840 -1.720 RESID 55 (L): H 7.843 7.843 8.077 -0.234 RESID 56 (C): N 115.905 115.905 117.423 -1.518 RESID 56 (C): HA 3.873 3.873 3.689 0.184 RESID 56 (C): CA 63.037 63.037 61.951 1.086 RESID 56 (C): CB 41.905 41.905 25.165 16.740 RESID 56 (C): H 7.752 7.752 7.860 -0.108 RESID 57 (Y): N 121.810 121.810 118.505 3.305 RESID 57 (Y): HA 4.143 4.143 4.080 0.063 RESID 57 (Y): CA 61.315 61.315 61.021 0.294 RESID 57 (Y): CB 37.054 37.054 37.511 -0.457 RESID 57 (Y): H 7.911 7.911 7.546 0.365 RESID 58 (Y): N 121.916 121.916 114.820 7.096 RESID 58 (Y): HA 4.375 4.375 4.418 -0.043 RESID 58 (Y): CA 59.009 59.009 59.041 -0.033 RESID 58 (Y): CB 38.024 38.024 38.021 0.003 RESID 58 (Y): H 8.334 8.334 7.161 1.173 RESID 59 (L): N 114.461 114.461 115.629 -1.168 RESID 59 (L): HA 4.120 4.120 4.293 -0.173 RESID 59 (L): CA 55.229 55.229 54.993 0.236 RESID 59 (L): CB 42.045 42.045 42.101 -0.056 RESID 59 (L): H 8.079 8.079 7.336 0.743 RESID 60 (G): N 102.559 102.559 105.739 -3.180 RESID 60 (G): CA 45.572 45.572 45.363 0.209 RESID 60 (G): H 7.562 7.562 7.679 -0.117 RESID 61 (A): N 120.327 120.327 119.352 0.975 RESID 61 (A): HA 4.401 4.401 4.694 -0.293 RESID 61 (A): CA 51.265 51.265 51.513 -0.248 RESID 61 (A): CB 20.337 20.337 20.328 0.009 RESID 61 (A): H 7.995 7.995 7.740 0.255 RESID 62 (T): N 106.895 106.895 114.279 -7.384 RESID 62 (T): HA 4.518 4.518 4.334 0.184 RESID 62 (T): CA 59.982 59.982 61.218 -1.236 RESID 62 (T): CB 70.540 70.540 69.895 0.645 RESID 62 (T): H 7.156 7.156 7.757 -0.601 RESID 63 (K): N 121.251 121.251 121.123 0.128 RESID 63 (K): HA 4.097 4.097 4.419 -0.322 RESID 63 (K): CA 58.272 58.272 55.747 2.525 RESID 63 (K): CB 32.155 32.155 33.831 -1.676 RESID 63 (K): H 8.626 8.626 8.040 0.586 RESID 64 (D): N 116.607 116.607 119.329 -2.722 RESID 64 (D): HA 4.557 4.557 4.352 0.205 RESID 64 (D): CA 53.902 53.902 54.850 -0.948 RESID 64 (D): CB 40.106 40.106 40.569 -0.463 RESID 64 (D): H 8.441 8.441 8.720 -0.279 RESID 65 (A): N 122.486 122.486 120.808 1.678 RESID 65 (A): HA 4.085 4.085 4.463 -0.378 RESID 65 (A): CA 52.549 52.549 51.266 1.283 RESID 65 (A): CB 19.557 19.557 20.795 -1.238 RESID 65 (A): H 7.368 7.368 7.603 -0.235 RESID 66 (A): N 124.171 124.171 121.826 2.345 RESID 66 (A): HA 4.444 4.444 4.397 0.047 RESID 66 (A): CA 52.471 52.471 52.248 0.223 RESID 66 (A): CB 19.265 19.265 18.942 0.323 RESID 66 (A): H 8.300 8.300 8.543 -0.243 RESID 67 (T): N 111.638 111.638 118.697 -7.059 RESID 67 (T): HA 4.496 4.496 4.027 0.469 RESID 67 (T): CA 60.881 60.881 64.760 -3.879 RESID 67 (T): CB 70.199 70.199 68.989 1.210 RESID 67 (T): H 7.730 7.730 8.635 -0.905 RESID 68 (K): N 121.732 121.732 121.801 -0.069 RESID 68 (K): HA 4.536 4.536 4.170 0.366 RESID 68 (K): CA 56.562 56.562 58.249 -1.687 RESID 68 (K): CB 33.099 33.099 31.595 1.504 RESID 68 (K): H 8.502 8.502 8.212 0.290 RESID 69 (I): HA 4.339 4.339 3.857 0.482 RESID 69 (I): CA 61.706 61.706 63.592 -1.886 RESID 69 (I): CB 37.800 37.800 37.595 0.205 RESID 70 (L): HA 4.131 4.131 3.968 0.163 RESID 70 (L): CA 58.616 58.616 58.436 0.180 RESID 70 (L): CB 41.738 41.738 41.386 0.352 RESID 71 (S): HA 4.817 4.817 4.342 0.475 RESID 71 (S): CA 60.667 60.667 61.412 -0.745 RESID 71 (S): CB 62.646 62.646 62.745 -0.099 RESID 72 (E): HA 4.264 4.264 4.121 0.143 RESID 72 (E): CA 56.629 56.629 58.574 -1.945 RESID 72 (E): CB 28.247 28.247 29.278 -1.031 RESID 73 (V): N 114.786 114.786 118.580 -3.794 RESID 73 (V): HA 4.102 4.102 3.901 0.201 RESID 73 (V): CA 63.741 63.741 65.413 -1.673 RESID 73 (V): CB 33.265 33.265 32.334 0.930 RESID 73 (V): H 7.812 7.812 8.015 -0.203 RESID 74 (T): HA 3.767 3.767 3.991 -0.224 RESID 74 (T): CA 65.584 65.584 65.875 -0.291 RESID 74 (T): CB 67.470 67.470 68.557 -1.087 RESID 75 (R): HA 4.246 4.246 4.262 -0.016 RESID 75 (R): CA 61.383 61.383 60.701 0.682 RESID 75 (R): CB 28.620 28.620 28.435 0.185 RESID 76 (P): HA 4.485 4.485 4.463 0.022 RESID 76 (P): CA 65.697 65.697 64.990 0.707 RESID 76 (P): CB 30.895 30.895 31.501 -0.606 RESID 77 (M): N 117.583 117.583 116.094 1.489 RESID 77 (M): HA 4.684 4.684 4.407 0.277 RESID 77 (M): CA 59.347 59.347 55.712 3.635 RESID 77 (M): CB 32.996 32.996 31.286 1.710 RESID 77 (M): H 7.685 7.685 7.737 -0.052 RESID 78 (S): N 114.578 114.578 113.558 1.020 RESID 78 (S): HA 4.226 4.226 4.284 -0.058 RESID 78 (S): CA 61.922 61.922 59.637 2.285 RESID 78 (S): CB 62.406 62.406 64.269 -1.863 RESID 78 (S): H 8.285 8.285 7.756 0.529 RESID 79 (V): N 111.248 111.248 118.771 -7.523 RESID 79 (V): HA 4.751 4.751 4.092 0.659 RESID 79 (V): CA 60.126 60.126 60.359 -0.233 RESID 79 (V): CB 30.346 30.346 34.608 -4.262 RESID 79 (V): H 7.004 7.004 7.066 -0.062 RESID 80 (H): N 116.703 116.703 127.595 -10.892 RESID 80 (H): HA 4.116 4.116 5.006 -0.890 RESID 80 (H): CA 56.826 56.826 57.657 -0.831 RESID 80 (H): CB 25.889 25.889 29.390 -3.501 RESID 80 (H): H 8.289 8.289 8.725 -0.436 RESID 81 (M): N 120.978 120.978 126.532 -5.554 RESID 81 (M): HA 4.512 4.512 4.912 -0.400 RESID 81 (M): CA 55.007 55.007 52.862 2.145 RESID 81 (M): CB 33.265 33.265 34.919 -1.653 RESID 81 (M): H 8.006 8.006 9.035 -1.029 RESID 82 (P): HA 4.341 4.341 4.176 0.165 RESID 82 (P): CA 63.236 63.236 64.512 -1.276 RESID 82 (P): CB 32.663 32.663 30.367 2.296 RESID 83 (A): N 126.545 126.545 120.602 5.943 RESID 83 (A): HA 3.946 3.946 3.760 0.186 RESID 83 (A): CA 55.973 55.973 54.917 1.056 RESID 83 (A): CB 19.475 19.475 17.908 1.567 RESID 83 (A): H 9.196 9.196 8.115 1.081 RESID 84 (M): N 114.734 114.734 117.543 -2.809 RESID 84 (M): HA 4.024 4.024 4.385 -0.361 RESID 84 (M): CA 58.812 58.812 58.758 0.054 RESID 84 (M): CB 32.242 32.242 32.393 -0.151 RESID 84 (M): H 9.289 9.289 8.061 1.228 RESID 85 (K): N 116.490 116.490 117.822 -1.332 RESID 85 (K): HA 4.174 4.174 4.099 0.075 RESID 85 (K): CA 58.116 58.116 58.789 -0.673 RESID 85 (K): CB 31.793 31.793 31.741 0.052 RESID 85 (K): H 6.997 6.997 8.570 -1.573 RESID 86 (I): N 120.561 120.561 120.843 -0.282 RESID 86 (I): HA 3.615 3.615 3.676 -0.061 RESID 86 (I): CA 66.278 66.278 64.712 1.566 RESID 86 (I): CB 37.520 37.520 37.617 -0.097 RESID 86 (I): H 7.875 7.875 7.360 0.515 RESID 87 (C): N 117.323 117.323 120.571 -3.248 RESID 87 (C): HA 4.076 4.076 4.095 -0.019 RESID 87 (C): CA 61.060 61.060 62.549 -1.489 RESID 87 (C): CB 42.733 42.733 25.818 16.915 RESID 87 (C): H 8.643 8.643 7.921 0.722 RESID 88 (E): N 118.070 118.070 118.696 -0.626 RESID 88 (E): HA 3.948 3.948 4.086 -0.138 RESID 88 (E): CA 59.763 59.763 58.769 0.994 RESID 88 (E): CB 29.764 29.764 28.955 0.809 RESID 88 (E): H 8.045 8.045 7.890 0.155 RESID 89 (K): N 119.719 119.719 119.648 0.071 RESID 89 (K): HA 4.138 4.138 4.122 0.016 RESID 89 (K): CA 59.130 59.130 58.860 0.270 RESID 89 (K): CB 31.703 31.703 32.512 -0.809 RESID 89 (K): H 7.530 7.530 7.795 -0.265 RESID 90 (L): N 119.550 119.550 120.643 -1.093 RESID 90 (L): HA 3.965 3.965 4.072 -0.107 RESID 90 (L): CA 57.343 57.343 56.953 0.390 RESID 90 (L): CB 40.991 40.991 40.788 0.202 RESID 90 (L): H 8.422 8.422 8.430 -0.008 RESID 91 (K): N 119.180 119.180 117.360 1.820 RESID 91 (K): HA 3.862 3.862 4.276 -0.414 RESID 91 (K): CA 58.605 58.605 57.974 0.631 RESID 91 (K): CB 32.477 32.477 31.874 0.603 RESID 91 (K): H 8.218 8.218 7.596 0.622 RESID 92 (K): N 113.632 113.632 117.590 -3.958 RESID 92 (K): HA 4.053 4.053 4.126 -0.073 RESID 92 (K): CA 57.558 57.558 57.963 -0.405 RESID 92 (K): CB 31.934 31.934 32.450 -0.516 RESID 92 (K): H 6.984 6.984 7.447 -0.463 RESID 93 (L): N 119.104 119.104 119.331 -0.227 RESID 93 (L): HA 4.290 4.290 4.356 -0.066 RESID 93 (L): CA 56.104 56.104 56.355 -0.251 RESID 93 (L): CB 42.102 42.102 43.430 -1.328 RESID 93 (L): H 7.456 7.456 7.511 -0.055 RESID 94 (D): N 116.790 116.790 116.138 0.652 RESID 94 (D): HA 4.556 4.556 4.730 -0.174 RESID 94 (D): CA 54.366 54.366 54.090 0.276 RESID 94 (D): CB 41.173 41.173 43.398 -2.225 RESID 94 (D): H 7.911 7.911 8.281 -0.370 RESID 95 (S): N 122.399 122.399 119.611 2.788 RESID 95 (S): HA 4.186 4.186 4.305 -0.119 RESID 95 (S): CA 61.472 61.472 60.343 1.129 RESID 95 (S): CB 62.568 62.568 63.527 -0.959 RESID 95 (S): H 8.894 8.894 8.703 0.191 RESID 96 (Q): N 120.800 120.800 122.712 -1.912 RESID 96 (Q): HA 3.862 3.862 3.939 -0.077 RESID 96 (Q): CA 58.151 58.151 58.498 -0.346 RESID 96 (Q): CB 28.417 28.417 28.262 0.155 RESID 96 (Q): H 8.610 8.610 8.721 -0.111 RESID 97 (I): N 117.387 117.387 117.705 -0.318 RESID 97 (I): HA 3.399 3.399 3.562 -0.163 RESID 97 (I): CA 65.831 65.831 63.946 1.885 RESID 97 (I): CB 38.274 38.274 37.604 0.670 RESID 97 (I): H 7.470 7.470 7.913 -0.443 RESID 98 (C): N 113.485 113.485 118.144 -4.659 RESID 98 (C): HA 5.071 5.071 4.263 0.808 RESID 98 (C): CA 61.973 61.973 60.077 1.896 RESID 98 (C): CB 48.586 48.586 27.714 20.872 RESID 98 (C): H 7.410 7.410 7.697 -0.287 RESID 99 (E): N 119.123 119.123 119.261 -0.138 RESID 99 (E): HA 4.323 4.323 4.358 -0.035 RESID 99 (E): CA 56.726 56.726 55.992 0.734 RESID 99 (E): CB 29.979 29.979 29.421 0.558 RESID 99 (E): H 7.308 7.308 7.697 -0.389 RESID 100 (L): N 115.771 115.771 120.364 -4.593 RESID 100 (L): HA 4.297 4.297 4.035 0.262 RESID 100 (L): CA 55.682 55.682 56.382 -0.700 RESID 100 (L): CB 42.961 42.961 42.494 0.467 RESID 100 (L): H 6.496 6.496 7.589 -1.093 RESID 101 (K): N 125.672 125.672 112.281 13.391 RESID 101 (K): HA 4.594 4.594 3.733 0.861 RESID 101 (K): CA 55.350 55.350 57.412 -2.062 RESID 101 (K): CB 35.723 35.723 31.703 4.020 RESID 101 (K): H 8.575 8.575 7.604 0.971 RESID 102 (Y): N 120.395 120.395 119.783 0.612 RESID 102 (Y): HA 4.382 4.382 4.487 -0.105 RESID 102 (Y): CA 60.024 60.024 57.971 2.053 RESID 102 (Y): CB 38.328 38.328 39.644 -1.316 RESID 102 (Y): H 8.756 8.756 8.760 -0.004 RESID 103 (E): N 121.550 121.550 119.770 1.780 RESID 103 (E): HA 4.392 4.392 4.245 0.147 RESID 103 (E): CA 56.327 56.327 57.883 -1.556 RESID 103 (E): CB 30.302 30.302 29.769 0.533 RESID 103 (E): H 8.835 8.835 8.656 0.179 RESID 104 (K): N 122.957 122.957 118.772 4.185 RESID 104 (K): HA 4.461 4.461 4.017 0.444 RESID 104 (K): CA 56.274 56.274 58.164 -1.891 RESID 104 (K): CB 33.047 33.047 31.817 1.230 RESID 104 (K): H 8.490 8.490 8.630 -0.140 N HA C CA CB H RESID 3 (A): 2.107 -0.374 ----- 1.708 -2.866 0.333 RESID 4 (G): -0.187 ----- ----- -0.850 ----- -0.260 RESID 5 (G): -6.491 ----- ----- 0.085 ----- 0.138 RESID 6 (R): 3.595 0.645 ----- -1.980 2.418 0.175 RESID 7 (P): ----- -0.238 ----- 1.331 0.942 ----- RESID 8 (G): 1.638 ----- ----- -0.567 ----- 0.615 RESID 9 (A): 3.280 0.051 ----- -1.108 0.394 0.109 RESID 10 (D): 2.673 0.038 ----- 0.274 -0.003 -0.084 RESID 11 (C): ----- 0.149 ----- -5.515 15.075 ----- RESID 12 (E): ----- -0.031 ----- 0.949 1.490 ----- RESID 13 (V): -0.979 -0.060 ----- -0.909 0.740 -0.966 RESID 14 (C): ----- -0.035 ----- -1.048 15.243 ----- RESID 15 (K): ----- 0.021 ----- -1.978 0.469 ----- RESID 16 (E): ----- 0.138 ----- 0.248 0.213 0.014 RESID 17 (F): -1.826 -0.092 ----- 0.317 1.201 1.015 RESID 18 (L): -3.572 0.319 ----- -0.521 -0.484 0.126 RESID 19 (N): 0.855 0.429 ----- -0.378 -0.518 0.001 RESID 20 (R): 3.626 0.093 ----- 0.636 0.239 0.509 RESID 21 (F): 0.089 0.410 ----- -1.458 -0.006 0.612 RESID 22 (Y): -0.462 -0.036 ----- 1.496 -0.021 0.201 RESID 23 (K): -0.803 -0.038 ----- 1.048 0.703 0.182 RESID 24 (S): -4.392 0.198 ----- -1.910 0.012 -0.235 RESID 25 (L): -0.994 -0.233 ----- -0.443 1.016 0.084 RESID 26 (I): 0.608 0.115 ----- -0.314 0.522 1.087 RESID 27 (D): 2.326 -0.035 ----- 0.341 -1.260 1.103 RESID 28 (R): -1.616 -0.151 ----- 0.214 0.702 -0.775 RESID 29 (G): 0.994 ----- ----- 1.173 ----- 0.127 RESID 30 (V): 0.539 -0.441 ----- 0.757 -0.614 -0.801 RESID 31 (N): 5.607 0.056 ----- 1.145 -0.252 1.018 RESID 32 (F): 14.180 -0.176 ----- -1.410 -0.899 0.067 RESID 33 (S): 0.616 -0.127 ----- -0.555 0.409 -0.137 RESID 34 (L): -4.075 -0.219 ----- 1.488 -0.276 0.064 RESID 35 (D): -2.283 -0.080 ----- -0.627 -0.410 -0.026 RESID 36 (T): -0.233 -0.131 ----- -0.732 0.013 0.292 RESID 37 (I): -0.876 -0.349 ----- -0.017 -0.540 -0.236 RESID 38 (E): -2.228 -0.241 ----- 1.132 0.338 0.076 RESID 39 (K): -1.681 -0.135 ----- 0.983 0.283 -0.291 RESID 40 (E): -1.003 -0.173 ----- 0.495 -0.717 0.697 RESID 41 (L): 2.890 -0.303 ----- -0.168 -1.359 0.837 RESID 42 (I): 0.246 -0.472 ----- 1.460 0.056 -0.280 RESID 43 (S): -1.706 0.113 ----- -0.134 -0.458 -0.207 RESID 44 (F): 3.330 0.073 ----- -0.167 1.376 0.288 RESID 45 (C): -6.770 0.286 ----- -4.043 16.404 -0.078 RESID 46 (L): 6.416 -0.062 ----- 2.222 0.396 0.151 RESID 47 (D): -1.206 0.515 ----- -2.144 -1.069 -0.148 RESID 48 (T): -4.349 0.260 ----- -1.286 3.315 -0.359 RESID 49 (K): 0.754 0.194 ----- -1.194 2.568 0.594 RESID 50 (G): 0.666 ----- ----- -0.774 ----- 0.013 RESID 51 (K): 4.996 -0.066 ----- -1.377 0.501 0.716 RESID 52 (E): -2.842 -0.688 ----- -0.087 -0.792 0.101 RESID 53 (N): -0.931 -0.359 ----- 1.095 0.768 -1.902 RESID 54 (R): -1.660 -0.436 ----- -0.677 -1.205 -0.582 RESID 55 (L): -2.537 -0.350 ----- 0.448 -1.720 -0.234 RESID 56 (C): -1.518 0.184 ----- 1.086 16.740 -0.108 RESID 57 (Y): 3.305 0.063 ----- 0.294 -0.457 0.365 RESID 58 (Y): 7.096 -0.043 ----- -0.033 0.003 1.173 RESID 59 (L): -1.168 -0.173 ----- 0.236 -0.056 0.743 RESID 60 (G): -3.180 ----- ----- 0.209 ----- -0.117 RESID 61 (A): 0.975 -0.293 ----- -0.248 0.009 0.255 RESID 62 (T): -7.384 0.184 ----- -1.236 0.645 -0.601 RESID 63 (K): 0.128 -0.322 ----- 2.525 -1.676 0.586 RESID 64 (D): -2.722 0.205 ----- -0.948 -0.463 -0.279 RESID 65 (A): 1.678 -0.378 ----- 1.283 -1.238 -0.235 RESID 66 (A): 2.345 0.047 ----- 0.223 0.323 -0.243 RESID 67 (T): -7.059 0.469 ----- -3.879 1.210 -0.905 RESID 68 (K): -0.069 0.366 ----- -1.687 1.504 0.290 RESID 69 (I): ----- 0.482 ----- -1.886 0.205 ----- RESID 70 (L): ----- 0.163 ----- 0.180 0.352 ----- RESID 71 (S): ----- 0.475 ----- -0.745 -0.099 ----- RESID 72 (E): ----- 0.143 ----- -1.945 -1.031 ----- RESID 73 (V): -3.794 0.201 ----- -1.673 0.930 -0.203 RESID 74 (T): ----- -0.224 ----- -0.291 -1.087 ----- RESID 75 (R): ----- -0.016 ----- 0.682 0.185 ----- RESID 76 (P): ----- 0.022 ----- 0.707 -0.606 ----- RESID 77 (M): 1.489 0.277 ----- 3.635 1.710 -0.052 RESID 78 (S): 1.020 -0.058 ----- 2.285 -1.863 0.529 RESID 79 (V): -7.523 0.659 ----- -0.233 -4.262 -0.062 RESID 80 (H): -10.892 -0.890 ----- -0.831 -3.501 -0.436 RESID 81 (M): -5.554 -0.400 ----- 2.145 -1.653 -1.029 RESID 82 (P): ----- 0.165 ----- -1.276 2.296 ----- RESID 83 (A): 5.943 0.186 ----- 1.056 1.567 1.081 RESID 84 (M): -2.809 -0.361 ----- 0.054 -0.151 1.228 RESID 85 (K): -1.332 0.075 ----- -0.673 0.052 -1.573 RESID 86 (I): -0.282 -0.061 ----- 1.566 -0.097 0.515 RESID 87 (C): -3.248 -0.019 ----- -1.489 16.915 0.722 RESID 88 (E): -0.626 -0.138 ----- 0.994 0.809 0.155 RESID 89 (K): 0.071 0.016 ----- 0.270 -0.809 -0.265 RESID 90 (L): -1.093 -0.107 ----- 0.390 0.202 -0.008 RESID 91 (K): 1.820 -0.414 ----- 0.631 0.603 0.622 RESID 92 (K): -3.958 -0.073 ----- -0.405 -0.516 -0.463 RESID 93 (L): -0.227 -0.066 ----- -0.251 -1.328 -0.055 RESID 94 (D): 0.652 -0.174 ----- 0.276 -2.225 -0.370 RESID 95 (S): 2.788 -0.119 ----- 1.129 -0.959 0.191 RESID 96 (Q): -1.912 -0.077 ----- -0.346 0.155 -0.111 RESID 97 (I): -0.318 -0.163 ----- 1.885 0.670 -0.443 RESID 98 (C): -4.659 0.808 ----- 1.896 20.872 -0.287 RESID 99 (E): -0.138 -0.035 ----- 0.734 0.558 -0.389 RESID 100 (L): -4.593 0.262 ----- -0.700 0.467 -1.093 RESID 101 (K): 13.391 0.861 ----- -2.062 4.020 0.971 RESID 102 (Y): 0.612 -0.105 ----- 2.053 -1.316 -0.004 RESID 103 (E): 1.780 0.147 ----- -1.556 0.533 0.179 RESID 104 (K): 4.185 0.444 ----- -1.891 1.230 -0.140 DATA CS_STAT_INFO N RMS: 3.886 ppm Count: 89 Average Difference: 0.189 +/- 3.904 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 107 Average Difference: -0.028 +/- 0.301 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: 1.412 ppm Count: 103 Average Difference: 0.116 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 4.399 ppm Count: 97 Average Difference: -1.058 +/- 4.292 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 90 Average Difference: -0.040 +/- 0.577 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 119.181 2.409 RESID 2 (E): HA 4.294 4.294 3.876 0.418 RESID 2 (E): CA 56.517 56.517 58.908 -2.391 RESID 2 (E): CB 30.151 30.151 28.671 1.480 RESID 2 (E): H 8.621 8.621 8.742 -0.121 RESID 3 (A): N 125.815 125.815 122.327 3.488 RESID 3 (A): HA 4.366 4.366 4.523 -0.157 RESID 3 (A): CA 52.657 52.657 52.518 0.139 RESID 3 (A): CB 18.947 18.947 19.577 -0.630 RESID 3 (A): H 8.598 8.598 7.805 0.793 RESID 4 (G): N 108.386 108.386 106.473 1.913 RESID 4 (G): CA 45.137 45.137 44.351 0.786 RESID 4 (G): H 8.487 8.487 8.389 0.098 RESID 5 (G): N 108.367 108.367 107.684 0.683 RESID 5 (G): CA 44.754 44.754 44.745 0.009 RESID 5 (G): H 8.274 8.274 8.011 0.263 RESID 6 (R): N 121.577 121.577 115.880 5.697 RESID 6 (R): HA 4.675 4.675 4.227 0.448 RESID 6 (R): CA 53.881 53.881 55.616 -1.735 RESID 6 (R): CB 30.135 30.135 28.242 1.893 RESID 6 (R): H 8.297 8.297 8.281 0.016 RESID 7 (P): HA 4.491 4.491 4.630 -0.139 RESID 7 (P): CA 63.353 63.353 62.159 1.194 RESID 7 (P): CB 32.047 32.047 30.998 1.049 RESID 8 (G): N 109.658 109.658 107.701 1.957 RESID 8 (G): CA 45.088 45.088 45.885 -0.797 RESID 8 (G): H 8.660 8.660 8.156 0.504 RESID 9 (A): N 123.995 123.995 120.201 3.794 RESID 9 (A): HA 4.440 4.440 4.632 -0.192 RESID 9 (A): CA 51.797 51.797 53.093 -1.296 RESID 9 (A): CB 19.279 19.279 19.199 0.080 RESID 9 (A): H 8.200 8.200 8.050 0.149 RESID 10 (D): N 119.834 119.834 118.067 1.767 RESID 10 (D): HA 4.657 4.657 4.651 0.006 RESID 10 (D): CA 54.540 54.540 54.498 0.042 RESID 10 (D): CB 41.506 41.506 41.594 -0.088 RESID 10 (D): H 8.290 8.290 8.380 -0.090 RESID 11 (C): HA 4.630 4.630 4.470 0.160 RESID 11 (C): CA 54.758 54.758 59.631 -4.873 RESID 11 (C): CB 40.460 40.460 28.315 12.145 RESID 12 (E): HA 3.964 3.964 4.481 -0.517 RESID 12 (E): CA 61.377 61.377 57.302 4.075 RESID 12 (E): CB 31.255 31.255 31.278 -0.023 RESID 13 (V): N 117.224 117.224 121.107 -3.883 RESID 13 (V): HA 3.746 3.746 3.480 0.266 RESID 13 (V): CA 65.046 65.046 67.368 -2.322 RESID 13 (V): CB 31.218 31.218 31.561 -0.343 RESID 13 (V): H 7.040 7.040 7.851 -0.811 RESID 14 (C): HA 4.085 4.085 3.995 0.090 RESID 14 (C): CA 61.445 61.445 62.898 -1.453 RESID 14 (C): CB 41.219 41.219 25.560 15.659 RESID 15 (K): HA 4.059 4.059 3.900 0.159 RESID 15 (K): CA 57.571 57.571 60.055 -2.484 RESID 15 (K): CB 32.250 32.250 32.124 0.126 RESID 16 (E): HA 4.331 4.331 4.154 0.177 RESID 16 (E): CA 59.174 59.174 59.422 -0.248 RESID 16 (E): CB 29.406 29.406 29.496 -0.090 RESID 16 (E): H 8.098 8.098 8.789 -0.691 RESID 17 (F): N 120.745 120.745 121.846 -1.101 RESID 17 (F): HA 4.315 4.315 4.344 -0.029 RESID 17 (F): CA 62.514 62.514 61.745 0.769 RESID 17 (F): CB 40.513 40.513 39.155 1.358 RESID 17 (F): H 9.126 9.126 8.641 0.485 RESID 18 (L): N 115.787 115.787 119.150 -3.363 RESID 18 (L): HA 4.143 4.143 3.579 0.564 RESID 18 (L): CA 57.877 57.877 58.244 -0.367 RESID 18 (L): CB 40.952 40.952 41.424 -0.472 RESID 18 (L): H 8.505 8.505 8.054 0.451 RESID 19 (N): N 117.635 117.635 116.988 0.647 RESID 19 (N): HA 4.876 4.876 4.503 0.373 RESID 19 (N): CA 56.474 56.474 56.834 -0.360 RESID 19 (N): CB 38.328 38.328 38.828 -0.500 RESID 19 (N): H 8.405 8.405 8.073 0.332 RESID 20 (R): N 122.851 122.851 119.411 3.440 RESID 20 (R): HA 4.117 4.117 4.077 0.040 RESID 20 (R): CA 60.289 60.289 59.273 1.016 RESID 20 (R): CB 30.455 30.455 30.227 0.228 RESID 20 (R): H 8.325 8.325 8.415 -0.090 RESID 21 (F): N 121.774 121.774 121.542 0.232 RESID 21 (F): HA 3.280 3.280 3.310 -0.030 RESID 21 (F): CA 59.011 59.011 60.878 -1.867 RESID 21 (F): CB 38.011 38.011 38.212 -0.201 RESID 21 (F): H 8.438 8.438 8.486 -0.048 RESID 22 (Y): N 119.937 119.937 120.570 -0.633 RESID 22 (Y): HA 3.789 3.789 3.837 -0.048 RESID 22 (Y): CA 61.652 61.652 59.903 1.750 RESID 22 (Y): CB 38.274 38.274 38.173 0.101 RESID 22 (Y): H 8.708 8.708 8.168 0.540 RESID 23 (K): N 116.431 116.431 117.631 -1.200 RESID 23 (K): HA 3.859 3.859 3.974 -0.115 RESID 23 (K): CA 59.143 59.143 58.346 0.798 RESID 23 (K): CB 32.217 32.217 31.311 0.906 RESID 23 (K): H 7.928 7.928 7.861 0.067 RESID 24 (S): N 113.888 113.888 117.574 -3.686 RESID 24 (S): HA 4.325 4.325 4.218 0.107 RESID 24 (S): CA 61.016 61.016 62.170 -1.154 RESID 24 (S): CB 62.837 62.837 62.831 0.007 RESID 24 (S): H 7.665 7.665 7.806 -0.141 RESID 25 (L): N 119.663 119.663 121.101 -1.438 RESID 25 (L): HA 3.679 3.679 4.105 -0.426 RESID 25 (L): CA 57.505 57.505 57.672 -0.167 RESID 25 (L): CB 41.902 41.902 41.311 0.591 RESID 25 (L): H 7.573 7.573 7.571 0.002 RESID 26 (I): N 119.781 119.781 119.170 0.611 RESID 26 (I): HA 3.856 3.856 3.785 0.071 RESID 26 (I): CA 63.549 63.549 63.181 0.368 RESID 26 (I): CB 37.305 37.305 36.776 0.529 RESID 26 (I): H 8.094 8.094 7.094 1.000 RESID 27 (D): N 122.421 122.421 120.335 2.086 RESID 27 (D): HA 4.376 4.376 4.354 0.022 RESID 27 (D): CA 57.020 57.020 57.194 -0.174 RESID 27 (D): CB 40.080 40.080 40.876 -0.796 RESID 27 (D): H 9.091 9.091 8.452 0.639 RESID 28 (R): N 115.349 115.349 116.510 -1.161 RESID 28 (R): HA 4.305 4.305 4.245 0.060 RESID 28 (R): CA 56.498 56.498 56.409 0.089 RESID 28 (R): CB 31.613 31.613 30.844 0.769 RESID 28 (R): H 7.587 7.587 8.245 -0.658 RESID 29 (G): N 109.999 109.999 108.421 1.578 RESID 29 (G): CA 46.661 46.661 46.079 0.582 RESID 29 (G): H 7.909 7.909 7.543 0.366 RESID 30 (V): N 118.740 118.740 113.724 5.016 RESID 30 (V): HA 3.759 3.759 4.205 -0.446 RESID 30 (V): CA 62.470 62.470 61.483 0.987 RESID 30 (V): CB 32.326 32.326 32.228 0.098 RESID 30 (V): H 7.701 7.701 7.517 0.184 RESID 31 (N): N 123.250 123.250 118.211 5.039 RESID 31 (N): HA 4.713 4.713 4.618 0.095 RESID 31 (N): CA 53.488 53.488 53.264 0.224 RESID 31 (N): CB 39.211 39.211 39.322 -0.111 RESID 31 (N): H 8.498 8.498 7.355 1.143 RESID 32 (F): N 126.076 126.076 114.507 11.569 RESID 32 (F): HA 4.138 4.138 4.318 -0.180 RESID 32 (F): CA 58.647 58.647 60.285 -1.638 RESID 32 (F): CB 36.779 36.779 38.491 -1.712 RESID 32 (F): H 8.783 8.783 9.126 -0.343 RESID 33 (S): N 115.958 115.958 117.393 -1.435 RESID 33 (S): HA 4.736 4.736 4.738 -0.002 RESID 33 (S): CA 56.745 56.745 57.085 -0.340 RESID 33 (S): CB 64.899 64.899 63.773 1.126 RESID 33 (S): H 7.699 7.699 7.690 0.009 RESID 34 (L): N 124.359 124.359 128.430 -4.071 RESID 34 (L): HA 3.853 3.853 4.055 -0.202 RESID 34 (L): CA 59.671 59.671 57.864 1.806 RESID 34 (L): CB 41.546 41.546 42.248 -0.702 RESID 34 (L): H 8.935 8.935 8.583 0.352 RESID 35 (D): N 115.345 115.345 117.245 -1.900 RESID 35 (D): HA 4.378 4.378 4.389 -0.011 RESID 35 (D): CA 56.858 56.858 57.869 -1.011 RESID 35 (D): CB 40.160 40.160 40.418 -0.258 RESID 35 (D): H 8.575 8.575 8.597 -0.022 RESID 36 (T): N 116.789 116.789 115.161 1.628 RESID 36 (T): HA 4.015 4.015 4.050 -0.035 RESID 36 (T): CA 66.069 66.069 66.394 -0.325 RESID 36 (T): CB 68.780 68.780 68.729 0.051 RESID 36 (T): H 7.593 7.593 7.877 -0.284 RESID 37 (I): N 120.685 120.685 121.364 -0.679 RESID 37 (I): HA 3.369 3.369 3.746 -0.377 RESID 37 (I): CA 65.800 65.800 65.716 0.084 RESID 37 (I): CB 37.091 37.091 37.346 -0.255 RESID 37 (I): H 8.436 8.436 8.433 0.003 RESID 38 (E): N 118.792 118.792 120.814 -2.022 RESID 38 (E): HA 3.678 3.678 3.938 -0.260 RESID 38 (E): CA 61.060 61.060 59.913 1.147 RESID 38 (E): CB 29.871 29.871 29.520 0.351 RESID 38 (E): H 8.122 8.122 7.764 0.358 RESID 39 (K): N 116.986 116.986 118.906 -1.920 RESID 39 (K): HA 3.961 3.961 4.097 -0.136 RESID 39 (K): CA 59.746 59.746 58.791 0.955 RESID 39 (K): CB 32.310 32.310 31.876 0.434 RESID 39 (K): H 7.586 7.586 7.649 -0.063 RESID 40 (E): N 117.892 117.892 120.303 -2.411 RESID 40 (E): HA 4.205 4.205 4.303 -0.098 RESID 40 (E): CA 58.359 58.359 59.129 -0.770 RESID 40 (E): CB 28.579 28.579 29.558 -0.979 RESID 40 (E): H 8.690 8.690 8.603 0.087 RESID 41 (L): N 125.830 125.830 121.462 4.368 RESID 41 (L): HA 3.547 3.547 3.781 -0.234 RESID 41 (L): CA 57.828 57.828 58.418 -0.590 RESID 41 (L): CB 40.338 40.338 41.700 -1.362 RESID 41 (L): H 8.978 8.978 8.457 0.521 RESID 42 (I): N 119.900 119.900 119.529 0.371 RESID 42 (I): HA 3.584 3.584 3.707 -0.123 RESID 42 (I): CA 65.832 65.832 64.504 1.328 RESID 42 (I): CB 37.790 37.790 37.676 0.114 RESID 42 (I): H 7.884 7.884 7.961 -0.077 RESID 43 (S): N 114.071 114.071 116.382 -2.311 RESID 43 (S): HA 4.277 4.277 4.173 0.104 RESID 43 (S): CA 61.598 61.598 62.654 -1.056 RESID 43 (S): CB 62.767 62.767 63.232 -0.465 RESID 43 (S): H 7.791 7.791 8.329 -0.538 RESID 44 (F): N 125.036 125.036 123.891 1.145 RESID 44 (F): HA 4.329 4.329 4.398 -0.069 RESID 44 (F): CA 61.257 61.257 62.133 -0.876 RESID 44 (F): CB 40.631 40.631 39.437 1.194 RESID 44 (F): H 9.060 9.060 8.895 0.165 RESID 45 (C): N 112.824 112.824 118.341 -5.517 RESID 45 (C): HA 4.606 4.606 4.360 0.246 RESID 45 (C): CA 59.236 59.236 62.844 -3.608 RESID 45 (C): CB 42.623 42.623 25.473 17.150 RESID 45 (C): H 8.254 8.254 8.925 -0.671 RESID 46 (L): N 123.875 123.875 120.389 3.486 RESID 46 (L): HA 4.175 4.175 4.306 -0.131 RESID 46 (L): CA 58.151 58.151 57.327 0.824 RESID 46 (L): CB 42.252 42.252 42.601 -0.349 RESID 46 (L): H 7.776 7.776 7.858 -0.082 RESID 47 (D): N 116.880 116.880 119.220 -2.340 RESID 47 (D): HA 4.910 4.910 4.661 0.249 RESID 47 (D): CA 53.585 53.585 54.840 -1.255 RESID 47 (D): CB 40.375 40.375 39.576 0.799 RESID 47 (D): H 7.852 7.852 8.381 -0.529 RESID 48 (T): N 108.053 108.053 113.270 -5.217 RESID 48 (T): HA 4.461 4.461 4.440 0.021 RESID 48 (T): CA 60.844 60.844 60.640 0.204 RESID 48 (T): CB 73.395 73.395 71.356 2.039 RESID 48 (T): H 7.139 7.139 8.015 -0.876 RESID 49 (K): N 118.308 118.308 118.745 -0.437 RESID 49 (K): HA 4.718 4.718 4.684 0.034 RESID 49 (K): CA 54.044 54.044 54.709 -0.665 RESID 49 (K): CB 36.570 36.570 33.606 2.964 RESID 49 (K): H 8.755 8.755 8.293 0.462 RESID 50 (G): N 108.996 108.996 110.006 -1.010 RESID 50 (G): CA 46.843 46.843 47.598 -0.755 RESID 50 (G): H 8.866 8.866 8.786 0.080 RESID 51 (K): N 126.155 126.155 121.814 4.341 RESID 51 (K): HA 3.970 3.970 4.001 -0.031 RESID 51 (K): CA 58.110 58.110 59.663 -1.553 RESID 51 (K): CB 32.619 32.619 31.938 0.681 RESID 51 (K): H 9.254 9.254 8.701 0.553 RESID 52 (E): N 116.496 116.496 119.089 -2.593 RESID 52 (E): HA 3.523 3.523 4.059 -0.536 RESID 52 (E): CA 59.390 59.390 59.607 -0.217 RESID 52 (E): CB 28.686 28.686 29.737 -1.051 RESID 52 (E): H 8.223 8.223 8.029 0.194 RESID 53 (N): N 119.000 119.000 118.955 0.045 RESID 53 (N): HA 4.384 4.384 4.784 -0.400 RESID 53 (N): CA 56.978 56.978 55.782 1.196 RESID 53 (N): CB 39.446 39.446 38.669 0.777 RESID 53 (N): H 6.840 6.840 8.627 -1.787 RESID 54 (R): N 118.480 118.480 119.528 -1.048 RESID 54 (R): HA 3.769 3.769 4.422 -0.653 RESID 54 (R): CA 57.397 57.397 58.157 -0.760 RESID 54 (R): CB 28.740 28.740 30.211 -1.471 RESID 54 (R): H 7.456 7.456 8.255 -0.799 RESID 55 (L): N 118.688 118.688 121.843 -3.155 RESID 55 (L): HA 3.808 3.808 4.150 -0.342 RESID 55 (L): CA 58.459 58.459 58.290 0.169 RESID 55 (L): CB 40.120 40.120 41.907 -1.787 RESID 55 (L): H 7.843 7.843 8.170 -0.327 RESID 56 (C): N 115.905 115.905 116.072 -0.167 RESID 56 (C): HA 3.873 3.873 3.939 -0.066 RESID 56 (C): CA 63.037 63.037 61.707 1.330 RESID 56 (C): CB 41.905 41.905 24.558 17.347 RESID 56 (C): H 7.752 7.752 7.779 -0.027 RESID 57 (Y): N 121.810 121.810 119.224 2.586 RESID 57 (Y): HA 4.143 4.143 4.125 0.018 RESID 57 (Y): CA 61.315 61.315 61.217 0.098 RESID 57 (Y): CB 37.054 37.054 37.708 -0.654 RESID 57 (Y): H 7.911 7.911 7.905 0.006 RESID 58 (Y): N 121.916 121.916 117.031 4.885 RESID 58 (Y): HA 4.375 4.375 4.364 0.011 RESID 58 (Y): CA 59.009 59.009 61.063 -2.054 RESID 58 (Y): CB 38.024 38.024 38.647 -0.623 RESID 58 (Y): H 8.334 8.334 7.903 0.431 RESID 59 (L): N 114.461 114.461 116.148 -1.687 RESID 59 (L): HA 4.120 4.120 4.022 0.098 RESID 59 (L): CA 55.229 55.229 55.963 -0.734 RESID 59 (L): CB 42.045 42.045 42.355 -0.310 RESID 59 (L): H 8.079 8.079 7.888 0.191 RESID 60 (G): N 102.559 102.559 104.243 -1.684 RESID 60 (G): CA 45.572 45.572 45.325 0.247 RESID 60 (G): H 7.562 7.562 7.938 -0.376 RESID 61 (A): N 120.327 120.327 126.463 -6.136 RESID 61 (A): HA 4.401 4.401 4.394 0.007 RESID 61 (A): CA 51.265 51.265 51.574 -0.309 RESID 61 (A): CB 20.337 20.337 18.078 2.259 RESID 61 (A): H 7.995 7.995 7.518 0.477 RESID 62 (T): N 106.895 106.895 117.573 -10.678 RESID 62 (T): HA 4.518 4.518 4.391 0.127 RESID 62 (T): CA 59.982 59.982 60.890 -0.908 RESID 62 (T): CB 70.540 70.540 71.734 -1.194 RESID 62 (T): H 7.156 7.156 7.659 -0.503 RESID 63 (K): N 121.251 121.251 120.361 0.890 RESID 63 (K): HA 4.097 4.097 4.122 -0.025 RESID 63 (K): CA 58.272 58.272 58.510 -0.238 RESID 63 (K): CB 32.155 32.155 32.581 -0.426 RESID 63 (K): H 8.626 8.626 8.496 0.130 RESID 64 (D): N 116.607 116.607 118.504 -1.897 RESID 64 (D): HA 4.557 4.557 4.711 -0.154 RESID 64 (D): CA 53.902 53.902 53.748 0.154 RESID 64 (D): CB 40.106 40.106 42.119 -2.013 RESID 64 (D): H 8.441 8.441 7.743 0.698 RESID 65 (A): N 122.486 122.486 120.527 1.959 RESID 65 (A): HA 4.085 4.085 3.976 0.109 RESID 65 (A): CA 52.549 52.549 52.848 -0.299 RESID 65 (A): CB 19.557 19.557 18.349 1.208 RESID 65 (A): H 7.368 7.368 8.267 -0.899 RESID 66 (A): N 124.171 124.171 122.708 1.463 RESID 66 (A): HA 4.444 4.444 4.518 -0.074 RESID 66 (A): CA 52.471 52.471 51.311 1.160 RESID 66 (A): CB 19.265 19.265 19.530 -0.265 RESID 66 (A): H 8.300 8.300 8.499 -0.199 RESID 67 (T): N 111.638 111.638 115.413 -3.775 RESID 67 (T): HA 4.496 4.496 4.194 0.302 RESID 67 (T): CA 60.881 60.881 63.539 -2.658 RESID 67 (T): CB 70.199 70.199 69.234 0.965 RESID 67 (T): H 7.730 7.730 8.538 -0.808 RESID 68 (K): N 121.732 121.732 122.027 -0.295 RESID 68 (K): HA 4.536 4.536 4.212 0.324 RESID 68 (K): CA 56.562 56.562 57.696 -1.134 RESID 68 (K): CB 33.099 33.099 31.839 1.260 RESID 68 (K): H 8.502 8.502 8.183 0.319 RESID 69 (I): HA 4.339 4.339 3.834 0.505 RESID 69 (I): CA 61.706 61.706 63.565 -1.859 RESID 69 (I): CB 37.800 37.800 37.602 0.198 RESID 70 (L): HA 4.131 4.131 3.980 0.151 RESID 70 (L): CA 58.616 58.616 58.102 0.513 RESID 70 (L): CB 41.738 41.738 41.642 0.096 RESID 71 (S): HA 4.817 4.817 4.260 0.557 RESID 71 (S): CA 60.667 60.667 60.961 -0.294 RESID 71 (S): CB 62.646 62.646 62.335 0.311 RESID 72 (E): HA 4.264 4.264 4.162 0.102 RESID 72 (E): CA 56.629 56.629 59.115 -2.486 RESID 72 (E): CB 28.247 28.247 29.278 -1.031 RESID 73 (V): N 114.786 114.786 119.688 -4.902 RESID 73 (V): HA 4.102 4.102 3.698 0.404 RESID 73 (V): CA 63.741 63.741 66.240 -2.499 RESID 73 (V): CB 33.265 33.265 30.851 2.414 RESID 73 (V): H 7.812 7.812 7.896 -0.084 RESID 74 (T): HA 3.767 3.767 3.908 -0.141 RESID 74 (T): CA 65.584 65.584 65.647 -0.063 RESID 74 (T): CB 67.470 67.470 68.647 -1.177 RESID 75 (R): HA 4.246 4.246 4.226 0.020 RESID 75 (R): CA 61.383 61.383 60.226 1.157 RESID 75 (R): CB 28.620 28.620 27.830 0.790 RESID 76 (P): HA 4.485 4.485 4.365 0.120 RESID 76 (P): CA 65.697 65.697 65.166 0.531 RESID 76 (P): CB 30.895 30.895 31.430 -0.535 RESID 77 (M): N 117.583 117.583 115.027 2.556 RESID 77 (M): HA 4.684 4.684 4.107 0.577 RESID 77 (M): CA 59.347 59.347 55.917 3.430 RESID 77 (M): CB 32.996 32.996 30.920 2.076 RESID 77 (M): H 7.685 7.685 7.864 -0.179 RESID 78 (S): N 114.578 114.578 113.884 0.694 RESID 78 (S): HA 4.226 4.226 4.441 -0.215 RESID 78 (S): CA 61.922 61.922 60.048 1.874 RESID 78 (S): CB 62.406 62.406 64.013 -1.607 RESID 78 (S): H 8.285 8.285 7.725 0.560 RESID 79 (V): N 111.248 111.248 114.993 -3.745 RESID 79 (V): HA 4.751 4.751 4.574 0.177 RESID 79 (V): CA 60.126 60.126 60.049 0.077 RESID 79 (V): CB 30.346 30.346 33.446 -3.100 RESID 79 (V): H 7.004 7.004 7.342 -0.338 RESID 80 (H): N 116.703 116.703 121.683 -4.980 RESID 80 (H): HA 4.116 4.116 5.620 -1.504 RESID 80 (H): CA 56.826 56.826 55.693 1.133 RESID 80 (H): CB 25.889 25.889 29.277 -3.388 RESID 80 (H): H 8.289 8.289 8.724 -0.435 RESID 81 (M): N 120.978 120.978 125.527 -4.549 RESID 81 (M): HA 4.512 4.512 4.848 -0.336 RESID 81 (M): CA 55.007 55.007 52.365 2.642 RESID 81 (M): CB 33.265 33.265 34.716 -1.451 RESID 81 (M): H 8.006 8.006 8.102 -0.096 RESID 82 (P): HA 4.341 4.341 4.141 0.200 RESID 82 (P): CA 63.236 63.236 64.421 -1.185 RESID 82 (P): CB 32.663 32.663 30.457 2.206 RESID 83 (A): N 126.545 126.545 120.948 5.597 RESID 83 (A): HA 3.946 3.946 3.846 0.100 RESID 83 (A): CA 55.973 55.973 55.031 0.942 RESID 83 (A): CB 19.475 19.475 17.963 1.512 RESID 83 (A): H 9.196 9.196 8.165 1.031 RESID 84 (M): N 114.734 114.734 115.669 -0.935 RESID 84 (M): HA 4.024 4.024 4.606 -0.582 RESID 84 (M): CA 58.812 58.812 58.105 0.707 RESID 84 (M): CB 32.242 32.242 31.901 0.341 RESID 84 (M): H 9.289 9.289 7.966 1.323 RESID 85 (K): N 116.490 116.490 119.674 -3.184 RESID 85 (K): HA 4.174 4.174 4.141 0.033 RESID 85 (K): CA 58.116 58.116 58.751 -0.635 RESID 85 (K): CB 31.793 31.793 31.855 -0.062 RESID 85 (K): H 6.997 6.997 8.219 -1.222 RESID 86 (I): N 120.561 120.561 119.999 0.562 RESID 86 (I): HA 3.615 3.615 3.723 -0.108 RESID 86 (I): CA 66.278 66.278 64.606 1.673 RESID 86 (I): CB 37.520 37.520 37.630 -0.110 RESID 86 (I): H 7.875 7.875 7.700 0.175 RESID 87 (C): N 117.323 117.323 119.980 -2.657 RESID 87 (C): HA 4.076 4.076 4.122 -0.046 RESID 87 (C): CA 61.060 61.060 62.471 -1.411 RESID 87 (C): CB 42.733 42.733 25.822 16.911 RESID 87 (C): H 8.643 8.643 7.833 0.810 RESID 88 (E): N 118.070 118.070 119.386 -1.316 RESID 88 (E): HA 3.948 3.948 4.092 -0.144 RESID 88 (E): CA 59.763 59.763 58.848 0.915 RESID 88 (E): CB 29.764 29.764 29.022 0.742 RESID 88 (E): H 8.045 8.045 7.848 0.197 RESID 89 (K): N 119.719 119.719 118.707 1.012 RESID 89 (K): HA 4.138 4.138 4.174 -0.036 RESID 89 (K): CA 59.130 59.130 58.708 0.422 RESID 89 (K): CB 31.703 31.703 32.760 -1.057 RESID 89 (K): H 7.530 7.530 7.619 -0.089 RESID 90 (L): N 119.550 119.550 120.545 -0.995 RESID 90 (L): HA 3.965 3.965 4.029 -0.064 RESID 90 (L): CA 57.343 57.343 57.396 -0.053 RESID 90 (L): CB 40.991 40.991 41.445 -0.454 RESID 90 (L): H 8.422 8.422 8.307 0.115 RESID 91 (K): N 119.180 119.180 119.458 -0.278 RESID 91 (K): HA 3.862 3.862 4.231 -0.369 RESID 91 (K): CA 58.605 58.605 59.352 -0.747 RESID 91 (K): CB 32.477 32.477 31.921 0.556 RESID 91 (K): H 8.218 8.218 7.898 0.320 RESID 92 (K): N 113.632 113.632 118.342 -4.710 RESID 92 (K): HA 4.053 4.053 4.139 -0.086 RESID 92 (K): CA 57.558 57.558 58.724 -1.166 RESID 92 (K): CB 31.934 31.934 32.308 -0.374 RESID 92 (K): H 6.984 6.984 7.429 -0.445 RESID 93 (L): N 119.104 119.104 118.948 0.156 RESID 93 (L): HA 4.290 4.290 4.318 -0.028 RESID 93 (L): CA 56.104 56.104 56.373 -0.269 RESID 93 (L): CB 42.102 42.102 43.329 -1.227 RESID 93 (L): H 7.456 7.456 7.588 -0.132 RESID 94 (D): N 116.790 116.790 118.880 -2.090 RESID 94 (D): HA 4.556 4.556 4.765 -0.209 RESID 94 (D): CA 54.366 54.366 53.505 0.861 RESID 94 (D): CB 41.173 41.173 42.375 -1.202 RESID 94 (D): H 7.911 7.911 8.408 -0.497 RESID 95 (S): N 122.399 122.399 121.175 1.224 RESID 95 (S): HA 4.186 4.186 4.371 -0.185 RESID 95 (S): CA 61.472 61.472 60.154 1.317 RESID 95 (S): CB 62.568 62.568 63.343 -0.775 RESID 95 (S): H 8.894 8.894 8.818 0.076 RESID 96 (Q): N 120.800 120.800 121.975 -1.175 RESID 96 (Q): HA 3.862 3.862 3.989 -0.127 RESID 96 (Q): CA 58.151 58.151 58.153 -0.001 RESID 96 (Q): CB 28.417 28.417 28.023 0.394 RESID 96 (Q): H 8.610 8.610 7.708 0.902 RESID 97 (I): N 117.387 117.387 118.720 -1.333 RESID 97 (I): HA 3.399 3.399 3.276 0.123 RESID 97 (I): CA 65.831 65.831 64.604 1.227 RESID 97 (I): CB 38.274 38.274 37.660 0.614 RESID 97 (I): H 7.470 7.470 8.345 -0.875 RESID 98 (C): N 113.485 113.485 118.681 -5.196 RESID 98 (C): HA 5.071 5.071 4.191 0.880 RESID 98 (C): CA 61.973 61.973 61.137 0.836 RESID 98 (C): CB 48.586 48.586 26.429 22.157 RESID 98 (C): H 7.410 7.410 7.456 -0.046 RESID 99 (E): N 119.123 119.123 117.660 1.463 RESID 99 (E): HA 4.323 4.323 4.278 0.045 RESID 99 (E): CA 56.726 56.726 55.959 0.767 RESID 99 (E): CB 29.979 29.979 28.672 1.307 RESID 99 (E): H 7.308 7.308 7.874 -0.566 RESID 100 (L): N 115.771 115.771 122.350 -6.579 RESID 100 (L): HA 4.297 4.297 4.149 0.148 RESID 100 (L): CA 55.682 55.682 54.712 0.970 RESID 100 (L): CB 42.961 42.961 41.435 1.526 RESID 100 (L): H 6.496 6.496 7.212 -0.716 RESID 101 (K): N 125.672 125.672 123.210 2.462 RESID 101 (K): HA 4.594 4.594 4.498 0.096 RESID 101 (K): CA 55.350 55.350 54.469 0.881 RESID 101 (K): CB 35.723 35.723 34.808 0.915 RESID 101 (K): H 8.575 8.575 8.007 0.568 RESID 102 (Y): N 120.395 120.395 122.921 -2.526 RESID 102 (Y): HA 4.382 4.382 4.379 0.003 RESID 102 (Y): CA 60.024 60.024 58.765 1.259 RESID 102 (Y): CB 38.328 38.328 38.513 -0.185 RESID 102 (Y): H 8.756 8.756 9.516 -0.760 RESID 103 (E): N 121.550 121.550 119.979 1.571 RESID 103 (E): HA 4.392 4.392 4.148 0.244 RESID 103 (E): CA 56.327 56.327 59.020 -2.693 RESID 103 (E): CB 30.302 30.302 29.706 0.596 RESID 103 (E): H 8.835 8.835 8.783 0.052 RESID 104 (K): N 122.957 122.957 115.831 7.126 RESID 104 (K): HA 4.461 4.461 4.401 0.060 RESID 104 (K): CA 56.274 56.274 56.750 -0.476 RESID 104 (K): CB 33.047 33.047 32.980 0.067 RESID 104 (K): H 8.490 8.490 8.027 0.463 N HA C CA CB H RESID 3 (A): 3.488 -0.157 ----- 0.139 -0.630 0.793 RESID 4 (G): 1.913 ----- ----- 0.786 ----- 0.098 RESID 5 (G): 0.683 ----- ----- 0.009 ----- 0.263 RESID 6 (R): 5.697 0.448 ----- -1.735 1.893 0.016 RESID 7 (P): ----- -0.139 ----- 1.194 1.049 ----- RESID 8 (G): 1.957 ----- ----- -0.797 ----- 0.504 RESID 9 (A): 3.794 -0.192 ----- -1.296 0.080 0.149 RESID 10 (D): 1.767 0.006 ----- 0.042 -0.088 -0.090 RESID 11 (C): ----- 0.160 ----- -4.873 12.145 ----- RESID 12 (E): ----- -0.517 ----- 4.075 -0.023 ----- RESID 13 (V): -3.883 0.266 ----- -2.322 -0.343 -0.811 RESID 14 (C): ----- 0.090 ----- -1.453 15.659 ----- RESID 15 (K): ----- 0.159 ----- -2.484 0.126 ----- RESID 16 (E): ----- 0.177 ----- -0.248 -0.090 -0.691 RESID 17 (F): -1.101 -0.029 ----- 0.769 1.358 0.485 RESID 18 (L): -3.363 0.564 ----- -0.367 -0.472 0.451 RESID 19 (N): 0.647 0.373 ----- -0.360 -0.500 0.332 RESID 20 (R): 3.440 0.040 ----- 1.016 0.228 -0.090 RESID 21 (F): 0.232 -0.030 ----- -1.867 -0.201 -0.048 RESID 22 (Y): -0.633 -0.048 ----- 1.750 0.101 0.540 RESID 23 (K): -1.200 -0.115 ----- 0.798 0.906 0.067 RESID 24 (S): -3.686 0.107 ----- -1.154 0.007 -0.141 RESID 25 (L): -1.438 -0.426 ----- -0.167 0.591 0.002 RESID 26 (I): 0.611 0.071 ----- 0.368 0.529 1.000 RESID 27 (D): 2.086 0.022 ----- -0.174 -0.796 0.639 RESID 28 (R): -1.161 0.060 ----- 0.089 0.769 -0.658 RESID 29 (G): 1.578 ----- ----- 0.582 ----- 0.366 RESID 30 (V): 5.016 -0.446 ----- 0.987 0.098 0.184 RESID 31 (N): 5.039 0.095 ----- 0.224 -0.111 1.143 RESID 32 (F): 11.569 -0.180 ----- -1.638 -1.712 -0.343 RESID 33 (S): -1.435 -0.002 ----- -0.340 1.126 0.009 RESID 34 (L): -4.071 -0.202 ----- 1.806 -0.702 0.352 RESID 35 (D): -1.900 -0.011 ----- -1.011 -0.258 -0.022 RESID 36 (T): 1.628 -0.035 ----- -0.325 0.051 -0.284 RESID 37 (I): -0.679 -0.377 ----- 0.084 -0.255 0.003 RESID 38 (E): -2.022 -0.260 ----- 1.147 0.351 0.358 RESID 39 (K): -1.920 -0.136 ----- 0.955 0.434 -0.063 RESID 40 (E): -2.411 -0.098 ----- -0.770 -0.979 0.087 RESID 41 (L): 4.368 -0.234 ----- -0.590 -1.362 0.521 RESID 42 (I): 0.371 -0.123 ----- 1.328 0.114 -0.077 RESID 43 (S): -2.311 0.104 ----- -1.056 -0.465 -0.538 RESID 44 (F): 1.145 -0.069 ----- -0.876 1.194 0.165 RESID 45 (C): -5.517 0.246 ----- -3.608 17.150 -0.671 RESID 46 (L): 3.486 -0.131 ----- 0.824 -0.349 -0.082 RESID 47 (D): -2.340 0.249 ----- -1.255 0.799 -0.529 RESID 48 (T): -5.217 0.021 ----- 0.204 2.039 -0.876 RESID 49 (K): -0.437 0.034 ----- -0.665 2.964 0.462 RESID 50 (G): -1.010 ----- ----- -0.755 ----- 0.080 RESID 51 (K): 4.341 -0.031 ----- -1.553 0.681 0.553 RESID 52 (E): -2.593 -0.536 ----- -0.217 -1.051 0.194 RESID 53 (N): 0.045 -0.400 ----- 1.196 0.777 -1.787 RESID 54 (R): -1.048 -0.653 ----- -0.760 -1.471 -0.799 RESID 55 (L): -3.155 -0.342 ----- 0.169 -1.787 -0.327 RESID 56 (C): -0.167 -0.066 ----- 1.330 17.347 -0.027 RESID 57 (Y): 2.586 0.018 ----- 0.098 -0.654 0.006 RESID 58 (Y): 4.885 0.011 ----- -2.054 -0.623 0.431 RESID 59 (L): -1.687 0.098 ----- -0.734 -0.310 0.191 RESID 60 (G): -1.684 ----- ----- 0.247 ----- -0.376 RESID 61 (A): -6.136 0.007 ----- -0.309 2.259 0.477 RESID 62 (T): -10.678 0.127 ----- -0.908 -1.194 -0.503 RESID 63 (K): 0.890 -0.025 ----- -0.238 -0.426 0.130 RESID 64 (D): -1.897 -0.154 ----- 0.154 -2.013 0.698 RESID 65 (A): 1.959 0.109 ----- -0.299 1.208 -0.899 RESID 66 (A): 1.463 -0.074 ----- 1.160 -0.265 -0.199 RESID 67 (T): -3.775 0.302 ----- -2.658 0.965 -0.808 RESID 68 (K): -0.295 0.324 ----- -1.134 1.260 0.319 RESID 69 (I): ----- 0.505 ----- -1.859 0.198 ----- RESID 70 (L): ----- 0.151 ----- 0.513 0.096 ----- RESID 71 (S): ----- 0.557 ----- -0.294 0.311 ----- RESID 72 (E): ----- 0.102 ----- -2.486 -1.031 ----- RESID 73 (V): -4.902 0.404 ----- -2.499 2.414 -0.084 RESID 74 (T): ----- -0.141 ----- -0.063 -1.177 ----- RESID 75 (R): ----- 0.020 ----- 1.157 0.790 ----- RESID 76 (P): ----- 0.120 ----- 0.531 -0.535 ----- RESID 77 (M): 2.556 0.577 ----- 3.430 2.076 -0.179 RESID 78 (S): 0.694 -0.215 ----- 1.874 -1.607 0.560 RESID 79 (V): -3.745 0.177 ----- 0.077 -3.100 -0.338 RESID 80 (H): -4.980 -1.504 ----- 1.133 -3.388 -0.435 RESID 81 (M): -4.549 -0.336 ----- 2.642 -1.451 -0.096 RESID 82 (P): ----- 0.200 ----- -1.185 2.206 ----- RESID 83 (A): 5.597 0.100 ----- 0.942 1.512 1.031 RESID 84 (M): -0.935 -0.582 ----- 0.707 0.341 1.323 RESID 85 (K): -3.184 0.033 ----- -0.635 -0.062 -1.222 RESID 86 (I): 0.562 -0.108 ----- 1.673 -0.110 0.175 RESID 87 (C): -2.657 -0.046 ----- -1.411 16.911 0.810 RESID 88 (E): -1.316 -0.144 ----- 0.915 0.742 0.197 RESID 89 (K): 1.012 -0.036 ----- 0.422 -1.057 -0.089 RESID 90 (L): -0.995 -0.064 ----- -0.053 -0.454 0.115 RESID 91 (K): -0.278 -0.369 ----- -0.747 0.556 0.320 RESID 92 (K): -4.710 -0.086 ----- -1.166 -0.374 -0.445 RESID 93 (L): 0.156 -0.028 ----- -0.269 -1.227 -0.132 RESID 94 (D): -2.090 -0.209 ----- 0.861 -1.202 -0.497 RESID 95 (S): 1.224 -0.185 ----- 1.317 -0.775 0.076 RESID 96 (Q): -1.175 -0.127 ----- -0.001 0.394 0.902 RESID 97 (I): -1.333 0.123 ----- 1.227 0.614 -0.875 RESID 98 (C): -5.196 0.880 ----- 0.836 22.157 -0.046 RESID 99 (E): 1.463 0.045 ----- 0.767 1.307 -0.566 RESID 100 (L): -6.579 0.148 ----- 0.970 1.526 -0.716 RESID 101 (K): 2.462 0.096 ----- 0.881 0.915 0.568 RESID 102 (Y): -2.526 0.003 ----- 1.259 -0.185 -0.760 RESID 103 (E): 1.571 0.244 ----- -2.693 0.596 0.052 RESID 104 (K): 7.126 0.060 ----- -0.476 0.067 0.463 DATA CS_STAT_INFO N RMS: 3.402 ppm Count: 89 Average Difference: 0.320 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 107 Average Difference: -0.010 +/- 0.300 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: 1.393 ppm Count: 103 Average Difference: 0.132 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 4.405 ppm Count: 97 Average Difference: -1.099 +/- 4.288 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 90 Average Difference: -0.004 +/- 0.542 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 120.768 0.822 RESID 2 (E): HA 4.294 4.294 4.090 0.204 RESID 2 (E): CA 56.517 56.517 56.818 -0.301 RESID 2 (E): CB 30.151 30.151 28.709 1.442 RESID 2 (E): H 8.621 8.621 8.618 0.003 RESID 3 (A): N 125.815 125.815 124.373 1.442 RESID 3 (A): HA 4.366 4.366 4.210 0.156 RESID 3 (A): CA 52.657 52.657 52.537 0.120 RESID 3 (A): CB 18.947 18.947 18.837 0.110 RESID 3 (A): H 8.598 8.598 8.580 0.018 RESID 4 (G): N 108.386 108.386 107.541 0.845 RESID 4 (G): CA 45.137 45.137 45.328 -0.191 RESID 4 (G): H 8.487 8.487 8.249 0.238 RESID 5 (G): N 108.367 108.367 108.954 -0.587 RESID 5 (G): CA 44.754 44.754 44.245 0.509 RESID 5 (G): H 8.274 8.274 7.860 0.414 RESID 6 (R): N 121.577 121.577 117.260 4.317 RESID 6 (R): HA 4.675 4.675 4.318 0.357 RESID 6 (R): CA 53.881 53.881 55.199 -1.318 RESID 6 (R): CB 30.135 30.135 27.350 2.785 RESID 6 (R): H 8.297 8.297 8.008 0.289 RESID 7 (P): HA 4.491 4.491 4.655 -0.164 RESID 7 (P): CA 63.353 63.353 61.940 1.413 RESID 7 (P): CB 32.047 32.047 31.098 0.949 RESID 8 (G): N 109.658 109.658 106.799 2.859 RESID 8 (G): CA 45.088 45.088 44.686 0.402 RESID 8 (G): H 8.660 8.660 7.874 0.786 RESID 9 (A): N 123.995 123.995 121.515 2.480 RESID 9 (A): HA 4.440 4.440 4.383 0.057 RESID 9 (A): CA 51.797 51.797 52.583 -0.786 RESID 9 (A): CB 19.279 19.279 19.231 0.048 RESID 9 (A): H 8.200 8.200 7.416 0.784 RESID 10 (D): N 119.834 119.834 119.221 0.613 RESID 10 (D): HA 4.657 4.657 4.679 -0.022 RESID 10 (D): CA 54.540 54.540 55.222 -0.682 RESID 10 (D): CB 41.506 41.506 41.725 -0.219 RESID 10 (D): H 8.290 8.290 8.649 -0.359 RESID 11 (C): HA 4.630 4.630 4.248 0.382 RESID 11 (C): CA 54.758 54.758 61.618 -6.860 RESID 11 (C): CB 40.460 40.460 26.811 13.649 RESID 12 (E): HA 3.964 3.964 4.268 -0.304 RESID 12 (E): CA 61.377 61.377 57.361 4.016 RESID 12 (E): CB 31.255 31.255 29.556 1.698 RESID 13 (V): N 117.224 117.224 121.889 -4.665 RESID 13 (V): HA 3.746 3.746 3.675 0.071 RESID 13 (V): CA 65.046 65.046 67.247 -2.201 RESID 13 (V): CB 31.218 31.218 31.795 -0.577 RESID 13 (V): H 7.040 7.040 8.359 -1.319 RESID 14 (C): HA 4.085 4.085 4.216 -0.131 RESID 14 (C): CA 61.445 61.445 61.120 0.325 RESID 14 (C): CB 41.219 41.219 25.745 15.473 RESID 15 (K): HA 4.059 4.059 4.220 -0.161 RESID 15 (K): CA 57.571 57.571 59.263 -1.692 RESID 15 (K): CB 32.250 32.250 32.288 -0.039 RESID 16 (E): HA 4.331 4.331 4.136 0.195 RESID 16 (E): CA 59.174 59.174 59.746 -0.572 RESID 16 (E): CB 29.406 29.406 29.386 0.020 RESID 16 (E): H 8.098 8.098 7.990 0.108 RESID 17 (F): N 120.745 120.745 121.411 -0.666 RESID 17 (F): HA 4.315 4.315 4.433 -0.118 RESID 17 (F): CA 62.514 62.514 61.991 0.523 RESID 17 (F): CB 40.513 40.513 39.353 1.160 RESID 17 (F): H 9.126 9.126 8.090 1.036 RESID 18 (L): N 115.787 115.787 119.387 -3.600 RESID 18 (L): HA 4.143 4.143 3.910 0.233 RESID 18 (L): CA 57.877 57.877 58.516 -0.639 RESID 18 (L): CB 40.952 40.952 41.481 -0.529 RESID 18 (L): H 8.505 8.505 8.825 -0.320 RESID 19 (N): N 117.635 117.635 117.019 0.616 RESID 19 (N): HA 4.876 4.876 4.350 0.526 RESID 19 (N): CA 56.474 56.474 56.707 -0.233 RESID 19 (N): CB 38.328 38.328 38.797 -0.469 RESID 19 (N): H 8.405 8.405 8.471 -0.066 RESID 20 (R): N 122.851 122.851 119.747 3.104 RESID 20 (R): HA 4.117 4.117 4.034 0.083 RESID 20 (R): CA 60.289 60.289 59.464 0.825 RESID 20 (R): CB 30.455 30.455 30.239 0.215 RESID 20 (R): H 8.325 8.325 7.760 0.566 RESID 21 (F): N 121.774 121.774 121.613 0.161 RESID 21 (F): HA 3.280 3.280 3.125 0.155 RESID 21 (F): CA 59.011 59.011 60.301 -1.290 RESID 21 (F): CB 38.011 38.011 38.277 -0.266 RESID 21 (F): H 8.438 8.438 8.392 0.046 RESID 22 (Y): N 119.937 119.937 120.445 -0.508 RESID 22 (Y): HA 3.789 3.789 3.725 0.064 RESID 22 (Y): CA 61.652 61.652 62.319 -0.667 RESID 22 (Y): CB 38.274 38.274 38.476 -0.202 RESID 22 (Y): H 8.708 8.708 8.606 0.102 RESID 23 (K): N 116.431 116.431 117.328 -0.897 RESID 23 (K): HA 3.859 3.859 3.945 -0.086 RESID 23 (K): CA 59.143 59.143 59.027 0.116 RESID 23 (K): CB 32.217 32.217 31.529 0.688 RESID 23 (K): H 7.928 7.928 8.480 -0.552 RESID 24 (S): N 113.888 113.888 115.754 -1.866 RESID 24 (S): HA 4.325 4.325 4.175 0.150 RESID 24 (S): CA 61.016 61.016 61.580 -0.564 RESID 24 (S): CB 62.837 62.837 62.720 0.117 RESID 24 (S): H 7.665 7.665 7.707 -0.042 RESID 25 (L): N 119.663 119.663 121.590 -1.927 RESID 25 (L): HA 3.679 3.679 4.009 -0.330 RESID 25 (L): CA 57.505 57.505 57.754 -0.249 RESID 25 (L): CB 41.902 41.902 41.566 0.336 RESID 25 (L): H 7.573 7.573 7.483 0.090 RESID 26 (I): N 119.781 119.781 119.264 0.517 RESID 26 (I): HA 3.856 3.856 3.605 0.251 RESID 26 (I): CA 63.549 63.549 63.164 0.385 RESID 26 (I): CB 37.305 37.305 36.590 0.715 RESID 26 (I): H 8.094 8.094 7.496 0.598 RESID 27 (D): N 122.421 122.421 119.965 2.456 RESID 27 (D): HA 4.376 4.376 4.436 -0.060 RESID 27 (D): CA 57.020 57.020 56.752 0.268 RESID 27 (D): CB 40.080 40.080 41.288 -1.208 RESID 27 (D): H 9.091 9.091 8.311 0.780 RESID 28 (R): N 115.349 115.349 118.957 -3.608 RESID 28 (R): HA 4.305 4.305 4.352 -0.047 RESID 28 (R): CA 56.498 56.498 56.559 -0.061 RESID 28 (R): CB 31.613 31.613 31.180 0.433 RESID 28 (R): H 7.587 7.587 7.748 -0.161 RESID 29 (G): N 109.999 109.999 107.338 2.661 RESID 29 (G): CA 46.661 46.661 44.939 1.722 RESID 29 (G): H 7.909 7.909 8.100 -0.191 RESID 30 (V): N 118.740 118.740 122.356 -3.616 RESID 30 (V): HA 3.759 3.759 4.154 -0.395 RESID 30 (V): CA 62.470 62.470 62.162 0.308 RESID 30 (V): CB 32.326 32.326 31.438 0.888 RESID 30 (V): H 7.701 7.701 7.559 0.142 RESID 31 (N): N 123.250 123.250 125.732 -2.482 RESID 31 (N): HA 4.713 4.713 4.774 -0.061 RESID 31 (N): CA 53.488 53.488 52.412 1.076 RESID 31 (N): CB 39.211 39.211 40.085 -0.874 RESID 31 (N): H 8.498 8.498 7.779 0.719 RESID 32 (F): N 126.076 126.076 115.748 10.328 RESID 32 (F): HA 4.138 4.138 4.303 -0.165 RESID 32 (F): CA 58.647 58.647 59.457 -0.810 RESID 32 (F): CB 36.779 36.779 37.608 -0.830 RESID 32 (F): H 8.783 8.783 8.509 0.274 RESID 33 (S): N 115.958 115.958 114.192 1.766 RESID 33 (S): HA 4.736 4.736 4.695 0.041 RESID 33 (S): CA 56.745 56.745 57.611 -0.866 RESID 33 (S): CB 64.899 64.899 64.725 0.174 RESID 33 (S): H 7.699 7.699 7.851 -0.152 RESID 34 (L): N 124.359 124.359 127.856 -3.497 RESID 34 (L): HA 3.853 3.853 4.035 -0.182 RESID 34 (L): CA 59.671 59.671 58.209 1.462 RESID 34 (L): CB 41.546 41.546 41.489 0.057 RESID 34 (L): H 8.935 8.935 8.664 0.271 RESID 35 (D): N 115.345 115.345 117.883 -2.538 RESID 35 (D): HA 4.378 4.378 4.432 -0.054 RESID 35 (D): CA 56.858 56.858 57.911 -1.053 RESID 35 (D): CB 40.160 40.160 40.426 -0.266 RESID 35 (D): H 8.575 8.575 8.741 -0.166 RESID 36 (T): N 116.789 116.789 116.608 0.181 RESID 36 (T): HA 4.015 4.015 4.107 -0.092 RESID 36 (T): CA 66.069 66.069 66.356 -0.287 RESID 36 (T): CB 68.780 68.780 68.946 -0.166 RESID 36 (T): H 7.593 7.593 7.252 0.341 RESID 37 (I): N 120.685 120.685 121.476 -0.791 RESID 37 (I): HA 3.369 3.369 3.828 -0.459 RESID 37 (I): CA 65.800 65.800 63.431 2.369 RESID 37 (I): CB 37.091 37.091 36.244 0.847 RESID 37 (I): H 8.436 8.436 8.661 -0.225 RESID 38 (E): N 118.792 118.792 121.014 -2.222 RESID 38 (E): HA 3.678 3.678 3.942 -0.264 RESID 38 (E): CA 61.060 61.060 60.008 1.052 RESID 38 (E): CB 29.871 29.871 29.588 0.283 RESID 38 (E): H 8.122 8.122 8.162 -0.040 RESID 39 (K): N 116.986 116.986 117.612 -0.626 RESID 39 (K): HA 3.961 3.961 4.240 -0.279 RESID 39 (K): CA 59.746 59.746 57.656 2.090 RESID 39 (K): CB 32.310 32.310 31.821 0.489 RESID 39 (K): H 7.586 7.586 8.055 -0.469 RESID 40 (E): N 117.892 117.892 120.503 -2.611 RESID 40 (E): HA 4.205 4.205 4.427 -0.222 RESID 40 (E): CA 58.359 58.359 57.560 0.799 RESID 40 (E): CB 28.579 28.579 29.439 -0.860 RESID 40 (E): H 8.690 8.690 8.645 0.045 RESID 41 (L): N 125.830 125.830 122.581 3.249 RESID 41 (L): HA 3.547 3.547 3.868 -0.321 RESID 41 (L): CA 57.828 57.828 58.758 -0.930 RESID 41 (L): CB 40.338 40.338 41.832 -1.494 RESID 41 (L): H 8.978 8.978 8.258 0.720 RESID 42 (I): N 119.900 119.900 118.878 1.022 RESID 42 (I): HA 3.584 3.584 3.938 -0.354 RESID 42 (I): CA 65.832 65.832 65.073 0.759 RESID 42 (I): CB 37.790 37.790 37.808 -0.018 RESID 42 (I): H 7.884 7.884 8.636 -0.752 RESID 43 (S): N 114.071 114.071 115.161 -1.090 RESID 43 (S): HA 4.277 4.277 4.241 0.036 RESID 43 (S): CA 61.598 61.598 61.406 0.192 RESID 43 (S): CB 62.767 62.767 62.995 -0.228 RESID 43 (S): H 7.791 7.791 7.661 0.130 RESID 44 (F): N 125.036 125.036 123.194 1.842 RESID 44 (F): HA 4.329 4.329 4.404 -0.075 RESID 44 (F): CA 61.257 61.257 61.825 -0.568 RESID 44 (F): CB 40.631 40.631 39.325 1.306 RESID 44 (F): H 9.060 9.060 8.652 0.408 RESID 45 (C): N 112.824 112.824 117.976 -5.152 RESID 45 (C): HA 4.606 4.606 4.567 0.039 RESID 45 (C): CA 59.236 59.236 62.403 -3.167 RESID 45 (C): CB 42.623 42.623 25.465 17.158 RESID 45 (C): H 8.254 8.254 9.031 -0.777 RESID 46 (L): N 123.875 123.875 120.407 3.468 RESID 46 (L): HA 4.175 4.175 4.379 -0.204 RESID 46 (L): CA 58.151 58.151 57.166 0.985 RESID 46 (L): CB 42.252 42.252 42.329 -0.077 RESID 46 (L): H 7.776 7.776 7.473 0.303 RESID 47 (D): N 116.880 116.880 120.948 -4.068 RESID 47 (D): HA 4.910 4.910 4.655 0.255 RESID 47 (D): CA 53.585 53.585 54.885 -1.300 RESID 47 (D): CB 40.375 40.375 39.425 0.950 RESID 47 (D): H 7.852 7.852 8.316 -0.464 RESID 48 (T): N 108.053 108.053 110.657 -2.604 RESID 48 (T): HA 4.461 4.461 4.381 0.080 RESID 48 (T): CA 60.844 60.844 60.220 0.624 RESID 48 (T): CB 73.395 73.395 71.495 1.900 RESID 48 (T): H 7.139 7.139 7.749 -0.610 RESID 49 (K): N 118.308 118.308 119.377 -1.069 RESID 49 (K): HA 4.718 4.718 4.601 0.117 RESID 49 (K): CA 54.044 54.044 54.958 -0.914 RESID 49 (K): CB 36.570 36.570 33.820 2.750 RESID 49 (K): H 8.755 8.755 9.351 -0.596 RESID 50 (G): N 108.996 108.996 109.925 -0.929 RESID 50 (G): CA 46.843 46.843 47.640 -0.797 RESID 50 (G): H 8.866 8.866 8.651 0.215 RESID 51 (K): N 126.155 126.155 122.086 4.069 RESID 51 (K): HA 3.970 3.970 4.077 -0.107 RESID 51 (K): CA 58.110 58.110 59.131 -1.021 RESID 51 (K): CB 32.619 32.619 32.208 0.411 RESID 51 (K): H 9.254 9.254 8.778 0.476 RESID 52 (E): N 116.496 116.496 119.146 -2.650 RESID 52 (E): HA 3.523 3.523 4.123 -0.600 RESID 52 (E): CA 59.390 59.390 59.272 0.118 RESID 52 (E): CB 28.686 28.686 29.609 -0.923 RESID 52 (E): H 8.223 8.223 7.981 0.242 RESID 53 (N): N 119.000 119.000 118.621 0.379 RESID 53 (N): HA 4.384 4.384 4.788 -0.404 RESID 53 (N): CA 56.978 56.978 55.790 1.188 RESID 53 (N): CB 39.446 39.446 38.688 0.758 RESID 53 (N): H 6.840 6.840 8.739 -1.899 RESID 54 (R): N 118.480 118.480 119.021 -0.541 RESID 54 (R): HA 3.769 3.769 4.541 -0.772 RESID 54 (R): CA 57.397 57.397 57.500 -0.103 RESID 54 (R): CB 28.740 28.740 30.392 -1.652 RESID 54 (R): H 7.456 7.456 7.912 -0.456 RESID 55 (L): N 118.688 118.688 122.375 -3.687 RESID 55 (L): HA 3.808 3.808 4.200 -0.392 RESID 55 (L): CA 58.459 58.459 58.289 0.170 RESID 55 (L): CB 40.120 40.120 41.698 -1.578 RESID 55 (L): H 7.843 7.843 8.261 -0.418 RESID 56 (C): N 115.905 115.905 117.668 -1.763 RESID 56 (C): HA 3.873 3.873 3.893 -0.020 RESID 56 (C): CA 63.037 63.037 60.773 2.264 RESID 56 (C): CB 41.905 41.905 24.417 17.488 RESID 56 (C): H 7.752 7.752 7.916 -0.164 RESID 57 (Y): N 121.810 121.810 118.424 3.386 RESID 57 (Y): HA 4.143 4.143 4.265 -0.122 RESID 57 (Y): CA 61.315 61.315 60.804 0.511 RESID 57 (Y): CB 37.054 37.054 37.785 -0.731 RESID 57 (Y): H 7.911 7.911 8.014 -0.103 RESID 58 (Y): N 121.916 121.916 116.667 5.249 RESID 58 (Y): HA 4.375 4.375 4.382 -0.007 RESID 58 (Y): CA 59.009 59.009 60.397 -1.388 RESID 58 (Y): CB 38.024 38.024 38.795 -0.771 RESID 58 (Y): H 8.334 8.334 7.668 0.666 RESID 59 (L): N 114.461 114.461 116.852 -2.391 RESID 59 (L): HA 4.120 4.120 4.052 0.068 RESID 59 (L): CA 55.229 55.229 56.090 -0.861 RESID 59 (L): CB 42.045 42.045 42.457 -0.412 RESID 59 (L): H 8.079 8.079 7.521 0.558 RESID 60 (G): N 102.559 102.559 103.002 -0.443 RESID 60 (G): CA 45.572 45.572 45.081 0.491 RESID 60 (G): H 7.562 7.562 8.230 -0.668 RESID 61 (A): N 120.327 120.327 124.592 -4.265 RESID 61 (A): HA 4.401 4.401 4.645 -0.244 RESID 61 (A): CA 51.265 51.265 51.275 -0.010 RESID 61 (A): CB 20.337 20.337 17.633 2.704 RESID 61 (A): H 7.995 7.995 7.601 0.394 RESID 62 (T): N 106.895 106.895 116.141 -9.246 RESID 62 (T): HA 4.518 4.518 4.376 0.142 RESID 62 (T): CA 59.982 59.982 62.775 -2.793 RESID 62 (T): CB 70.540 70.540 70.072 0.468 RESID 62 (T): H 7.156 7.156 7.661 -0.505 RESID 63 (K): N 121.251 121.251 118.827 2.424 RESID 63 (K): HA 4.097 4.097 4.451 -0.354 RESID 63 (K): CA 58.272 58.272 56.408 1.864 RESID 63 (K): CB 32.155 32.155 34.416 -2.261 RESID 63 (K): H 8.626 8.626 7.723 0.903 RESID 64 (D): N 116.607 116.607 120.755 -4.148 RESID 64 (D): HA 4.557 4.557 4.815 -0.258 RESID 64 (D): CA 53.902 53.902 54.030 -0.128 RESID 64 (D): CB 40.106 40.106 41.034 -0.928 RESID 64 (D): H 8.441 8.441 8.497 -0.056 RESID 65 (A): N 122.486 122.486 125.632 -3.146 RESID 65 (A): HA 4.085 4.085 4.420 -0.335 RESID 65 (A): CA 52.549 52.549 53.498 -0.949 RESID 65 (A): CB 19.557 19.557 20.137 -0.580 RESID 65 (A): H 7.368 7.368 8.618 -1.250 RESID 66 (A): N 124.171 124.171 123.434 0.737 RESID 66 (A): HA 4.444 4.444 4.683 -0.239 RESID 66 (A): CA 52.471 52.471 52.595 -0.124 RESID 66 (A): CB 19.265 19.265 19.094 0.171 RESID 66 (A): H 8.300 8.300 8.039 0.261 RESID 67 (T): N 111.638 111.638 114.347 -2.709 RESID 67 (T): HA 4.496 4.496 4.036 0.460 RESID 67 (T): CA 60.881 60.881 64.167 -3.286 RESID 67 (T): CB 70.199 70.199 68.928 1.270 RESID 67 (T): H 7.730 7.730 8.267 -0.537 RESID 68 (K): N 121.732 121.732 119.145 2.587 RESID 68 (K): HA 4.536 4.536 4.242 0.294 RESID 68 (K): CA 56.562 56.562 58.111 -1.549 RESID 68 (K): CB 33.099 33.099 32.388 0.711 RESID 68 (K): H 8.502 8.502 8.058 0.444 RESID 69 (I): HA 4.339 4.339 4.176 0.163 RESID 69 (I): CA 61.706 61.706 62.800 -1.095 RESID 69 (I): CB 37.800 37.800 38.742 -0.942 RESID 70 (L): HA 4.131 4.131 4.184 -0.053 RESID 70 (L): CA 58.616 58.616 57.304 1.312 RESID 70 (L): CB 41.738 41.738 40.880 0.858 RESID 71 (S): HA 4.817 4.817 4.221 0.596 RESID 71 (S): CA 60.667 60.667 61.512 -0.845 RESID 71 (S): CB 62.646 62.646 62.796 -0.150 RESID 72 (E): HA 4.264 4.264 4.209 0.055 RESID 72 (E): CA 56.629 56.629 58.288 -1.659 RESID 72 (E): CB 28.247 28.247 29.282 -1.035 RESID 73 (V): N 114.786 114.786 119.366 -4.580 RESID 73 (V): HA 4.102 4.102 3.954 0.148 RESID 73 (V): CA 63.741 63.741 65.661 -1.920 RESID 73 (V): CB 33.265 33.265 31.613 1.652 RESID 73 (V): H 7.812 7.812 7.931 -0.119 RESID 74 (T): HA 3.767 3.767 4.028 -0.261 RESID 74 (T): CA 65.584 65.584 66.586 -1.002 RESID 74 (T): CB 67.470 67.470 68.482 -1.012 RESID 75 (R): HA 4.246 4.246 4.111 0.135 RESID 75 (R): CA 61.383 61.383 60.898 0.485 RESID 75 (R): CB 28.620 28.620 28.197 0.423 RESID 76 (P): HA 4.485 4.485 4.235 0.250 RESID 76 (P): CA 65.697 65.697 65.699 -0.002 RESID 76 (P): CB 30.895 30.895 31.368 -0.473 RESID 77 (M): N 117.583 117.583 113.608 3.975 RESID 77 (M): HA 4.684 4.684 4.274 0.410 RESID 77 (M): CA 59.347 59.347 56.381 2.966 RESID 77 (M): CB 32.996 32.996 31.252 1.744 RESID 77 (M): H 7.685 7.685 8.198 -0.513 RESID 78 (S): N 114.578 114.578 113.329 1.249 RESID 78 (S): HA 4.226 4.226 4.319 -0.093 RESID 78 (S): CA 61.922 61.922 59.298 2.624 RESID 78 (S): CB 62.406 62.406 63.679 -1.273 RESID 78 (S): H 8.285 8.285 7.534 0.751 RESID 79 (V): N 111.248 111.248 118.705 -7.457 RESID 79 (V): HA 4.751 4.751 4.138 0.613 RESID 79 (V): CA 60.126 60.126 59.906 0.220 RESID 79 (V): CB 30.346 30.346 35.334 -4.988 RESID 79 (V): H 7.004 7.004 7.388 -0.384 RESID 80 (H): N 116.703 116.703 123.741 -7.038 RESID 80 (H): HA 4.116 4.116 4.582 -0.466 RESID 80 (H): CA 56.826 56.826 57.074 -0.248 RESID 80 (H): CB 25.889 25.889 29.029 -3.140 RESID 80 (H): H 8.289 8.289 8.591 -0.302 RESID 81 (M): N 120.978 120.978 125.755 -4.777 RESID 81 (M): HA 4.512 4.512 4.860 -0.348 RESID 81 (M): CA 55.007 55.007 52.496 2.511 RESID 81 (M): CB 33.265 33.265 34.153 -0.888 RESID 81 (M): H 8.006 8.006 8.231 -0.225 RESID 82 (P): HA 4.341 4.341 4.189 0.152 RESID 82 (P): CA 63.236 63.236 64.722 -1.486 RESID 82 (P): CB 32.663 32.663 30.532 2.131 RESID 83 (A): N 126.545 126.545 120.809 5.736 RESID 83 (A): HA 3.946 3.946 3.930 0.016 RESID 83 (A): CA 55.973 55.973 55.078 0.895 RESID 83 (A): CB 19.475 19.475 18.470 1.005 RESID 83 (A): H 9.196 9.196 8.095 1.101 RESID 84 (M): N 114.734 114.734 115.758 -1.024 RESID 84 (M): HA 4.024 4.024 4.579 -0.555 RESID 84 (M): CA 58.812 58.812 57.426 1.386 RESID 84 (M): CB 32.242 32.242 31.120 1.122 RESID 84 (M): H 9.289 9.289 7.739 1.550 RESID 85 (K): N 116.490 116.490 121.021 -4.531 RESID 85 (K): HA 4.174 4.174 4.111 0.063 RESID 85 (K): CA 58.116 58.116 59.029 -0.913 RESID 85 (K): CB 31.793 31.793 32.106 -0.313 RESID 85 (K): H 6.997 6.997 8.273 -1.276 RESID 86 (I): N 120.561 120.561 118.927 1.634 RESID 86 (I): HA 3.615 3.615 3.714 -0.099 RESID 86 (I): CA 66.278 66.278 64.507 1.770 RESID 86 (I): CB 37.520 37.520 37.831 -0.311 RESID 86 (I): H 7.875 7.875 7.537 0.338 RESID 87 (C): N 117.323 117.323 118.165 -0.842 RESID 87 (C): HA 4.076 4.076 4.225 -0.149 RESID 87 (C): CA 61.060 61.060 61.291 -0.231 RESID 87 (C): CB 42.733 42.733 25.788 16.945 RESID 87 (C): H 8.643 8.643 7.925 0.718 RESID 88 (E): N 118.070 118.070 121.721 -3.651 RESID 88 (E): HA 3.948 3.948 4.013 -0.065 RESID 88 (E): CA 59.763 59.763 59.304 0.459 RESID 88 (E): CB 29.764 29.764 29.401 0.362 RESID 88 (E): H 8.045 8.045 7.750 0.295 RESID 89 (K): N 119.719 119.719 119.350 0.369 RESID 89 (K): HA 4.138 4.138 4.062 0.076 RESID 89 (K): CA 59.130 59.130 59.226 -0.096 RESID 89 (K): CB 31.703 31.703 32.261 -0.558 RESID 89 (K): H 7.530 7.530 7.850 -0.320 RESID 90 (L): N 119.550 119.550 119.673 -0.123 RESID 90 (L): HA 3.965 3.965 4.030 -0.065 RESID 90 (L): CA 57.343 57.343 57.181 0.162 RESID 90 (L): CB 40.991 40.991 41.569 -0.578 RESID 90 (L): H 8.422 8.422 7.907 0.515 RESID 91 (K): N 119.180 119.180 118.928 0.252 RESID 91 (K): HA 3.862 3.862 4.196 -0.334 RESID 91 (K): CA 58.605 58.605 59.128 -0.523 RESID 91 (K): CB 32.477 32.477 32.050 0.427 RESID 91 (K): H 8.218 8.218 7.581 0.637 RESID 92 (K): N 113.632 113.632 119.374 -5.742 RESID 92 (K): HA 4.053 4.053 4.220 -0.167 RESID 92 (K): CA 57.558 57.558 57.668 -0.110 RESID 92 (K): CB 31.934 31.934 32.027 -0.093 RESID 92 (K): H 6.984 6.984 7.628 -0.644 RESID 93 (L): N 119.104 119.104 119.884 -0.780 RESID 93 (L): HA 4.290 4.290 4.340 -0.050 RESID 93 (L): CA 56.104 56.104 56.708 -0.604 RESID 93 (L): CB 42.102 42.102 43.058 -0.956 RESID 93 (L): H 7.456 7.456 7.479 -0.023 RESID 94 (D): N 116.790 116.790 116.193 0.597 RESID 94 (D): HA 4.556 4.556 4.807 -0.251 RESID 94 (D): CA 54.366 54.366 53.898 0.468 RESID 94 (D): CB 41.173 41.173 42.843 -1.670 RESID 94 (D): H 7.911 7.911 8.307 -0.396 RESID 95 (S): N 122.399 122.399 120.603 1.796 RESID 95 (S): HA 4.186 4.186 4.364 -0.178 RESID 95 (S): CA 61.472 61.472 60.073 1.399 RESID 95 (S): CB 62.568 62.568 63.462 -0.894 RESID 95 (S): H 8.894 8.894 8.700 0.194 RESID 96 (Q): N 120.800 120.800 120.527 0.273 RESID 96 (Q): HA 3.862 3.862 3.995 -0.133 RESID 96 (Q): CA 58.151 58.151 57.353 0.798 RESID 96 (Q): CB 28.417 28.417 28.255 0.162 RESID 96 (Q): H 8.610 8.610 8.336 0.274 RESID 97 (I): N 117.387 117.387 117.755 -0.368 RESID 97 (I): HA 3.399 3.399 3.590 -0.191 RESID 97 (I): CA 65.831 65.831 63.634 2.197 RESID 97 (I): CB 38.274 38.274 38.118 0.155 RESID 97 (I): H 7.470 7.470 7.345 0.125 RESID 98 (C): N 113.485 113.485 116.368 -2.883 RESID 98 (C): HA 5.071 5.071 4.327 0.744 RESID 98 (C): CA 61.973 61.973 59.780 2.193 RESID 98 (C): CB 48.586 48.586 27.826 20.761 RESID 98 (C): H 7.410 7.410 7.377 0.033 RESID 99 (E): N 119.123 119.123 120.069 -0.946 RESID 99 (E): HA 4.323 4.323 4.333 -0.010 RESID 99 (E): CA 56.726 56.726 55.702 1.024 RESID 99 (E): CB 29.979 29.979 27.527 2.452 RESID 99 (E): H 7.308 7.308 7.997 -0.689 RESID 100 (L): N 115.771 115.771 121.517 -5.746 RESID 100 (L): HA 4.297 4.297 4.325 -0.028 RESID 100 (L): CA 55.682 55.682 53.556 2.126 RESID 100 (L): CB 42.961 42.961 42.341 0.620 RESID 100 (L): H 6.496 6.496 7.353 -0.857 RESID 101 (K): N 125.672 125.672 118.560 7.112 RESID 101 (K): HA 4.594 4.594 4.021 0.573 RESID 101 (K): CA 55.350 55.350 55.100 0.250 RESID 101 (K): CB 35.723 35.723 32.896 2.827 RESID 101 (K): H 8.575 8.575 7.666 0.909 RESID 102 (Y): N 120.395 120.395 121.099 -0.704 RESID 102 (Y): HA 4.382 4.382 4.245 0.137 RESID 102 (Y): CA 60.024 60.024 59.273 0.751 RESID 102 (Y): CB 38.328 38.328 36.974 1.354 RESID 102 (Y): H 8.756 8.756 8.433 0.323 RESID 103 (E): N 121.550 121.550 120.326 1.224 RESID 103 (E): HA 4.392 4.392 4.043 0.349 RESID 103 (E): CA 56.327 56.327 57.084 -0.757 RESID 103 (E): CB 30.302 30.302 27.928 2.374 RESID 103 (E): H 8.835 8.835 8.384 0.451 RESID 104 (K): N 122.957 122.957 125.187 -2.230 RESID 104 (K): HA 4.461 4.461 4.468 -0.007 RESID 104 (K): CA 56.274 56.274 56.303 -0.029 RESID 104 (K): CB 33.047 33.047 32.572 0.475 RESID 104 (K): H 8.490 8.490 8.309 0.181 N HA C CA CB H RESID 3 (A): 1.442 0.156 ----- 0.120 0.110 0.018 RESID 4 (G): 0.845 ----- ----- -0.191 ----- 0.238 RESID 5 (G): -0.587 ----- ----- 0.509 ----- 0.414 RESID 6 (R): 4.317 0.357 ----- -1.318 2.785 0.289 RESID 7 (P): ----- -0.164 ----- 1.413 0.949 ----- RESID 8 (G): 2.859 ----- ----- 0.402 ----- 0.786 RESID 9 (A): 2.480 0.057 ----- -0.786 0.048 0.784 RESID 10 (D): 0.613 -0.022 ----- -0.682 -0.219 -0.359 RESID 11 (C): ----- 0.382 ----- -6.860 13.649 ----- RESID 12 (E): ----- -0.304 ----- 4.016 1.698 ----- RESID 13 (V): -4.665 0.071 ----- -2.201 -0.577 -1.319 RESID 14 (C): ----- -0.131 ----- 0.325 15.473 ----- RESID 15 (K): ----- -0.161 ----- -1.692 -0.039 ----- RESID 16 (E): ----- 0.195 ----- -0.572 0.020 0.108 RESID 17 (F): -0.666 -0.118 ----- 0.523 1.160 1.036 RESID 18 (L): -3.600 0.233 ----- -0.639 -0.529 -0.320 RESID 19 (N): 0.616 0.526 ----- -0.233 -0.469 -0.066 RESID 20 (R): 3.104 0.083 ----- 0.825 0.215 0.566 RESID 21 (F): 0.161 0.155 ----- -1.290 -0.266 0.046 RESID 22 (Y): -0.508 0.064 ----- -0.667 -0.202 0.102 RESID 23 (K): -0.897 -0.086 ----- 0.116 0.688 -0.552 RESID 24 (S): -1.866 0.150 ----- -0.564 0.117 -0.042 RESID 25 (L): -1.927 -0.330 ----- -0.249 0.336 0.090 RESID 26 (I): 0.517 0.251 ----- 0.385 0.715 0.598 RESID 27 (D): 2.456 -0.060 ----- 0.268 -1.208 0.780 RESID 28 (R): -3.608 -0.047 ----- -0.061 0.433 -0.161 RESID 29 (G): 2.661 ----- ----- 1.722 ----- -0.191 RESID 30 (V): -3.616 -0.395 ----- 0.308 0.888 0.142 RESID 31 (N): -2.482 -0.061 ----- 1.076 -0.874 0.719 RESID 32 (F): 10.328 -0.165 ----- -0.810 -0.830 0.274 RESID 33 (S): 1.766 0.041 ----- -0.866 0.174 -0.152 RESID 34 (L): -3.497 -0.182 ----- 1.462 0.057 0.271 RESID 35 (D): -2.538 -0.054 ----- -1.053 -0.266 -0.166 RESID 36 (T): 0.181 -0.092 ----- -0.287 -0.166 0.341 RESID 37 (I): -0.791 -0.459 ----- 2.369 0.847 -0.225 RESID 38 (E): -2.222 -0.264 ----- 1.052 0.283 -0.040 RESID 39 (K): -0.626 -0.279 ----- 2.090 0.489 -0.469 RESID 40 (E): -2.611 -0.222 ----- 0.799 -0.860 0.045 RESID 41 (L): 3.249 -0.321 ----- -0.930 -1.494 0.720 RESID 42 (I): 1.022 -0.354 ----- 0.759 -0.018 -0.752 RESID 43 (S): -1.090 0.036 ----- 0.192 -0.228 0.130 RESID 44 (F): 1.842 -0.075 ----- -0.568 1.306 0.408 RESID 45 (C): -5.152 0.039 ----- -3.167 17.158 -0.777 RESID 46 (L): 3.468 -0.204 ----- 0.985 -0.077 0.303 RESID 47 (D): -4.068 0.255 ----- -1.300 0.950 -0.464 RESID 48 (T): -2.604 0.080 ----- 0.624 1.900 -0.610 RESID 49 (K): -1.069 0.117 ----- -0.914 2.750 -0.596 RESID 50 (G): -0.929 ----- ----- -0.797 ----- 0.215 RESID 51 (K): 4.069 -0.107 ----- -1.021 0.411 0.476 RESID 52 (E): -2.650 -0.600 ----- 0.118 -0.923 0.242 RESID 53 (N): 0.379 -0.404 ----- 1.188 0.758 -1.899 RESID 54 (R): -0.541 -0.772 ----- -0.103 -1.652 -0.456 RESID 55 (L): -3.687 -0.392 ----- 0.170 -1.578 -0.418 RESID 56 (C): -1.763 -0.020 ----- 2.264 17.488 -0.164 RESID 57 (Y): 3.386 -0.122 ----- 0.511 -0.731 -0.103 RESID 58 (Y): 5.249 -0.007 ----- -1.388 -0.771 0.666 RESID 59 (L): -2.391 0.068 ----- -0.861 -0.412 0.558 RESID 60 (G): -0.443 ----- ----- 0.491 ----- -0.668 RESID 61 (A): -4.265 -0.244 ----- -0.010 2.704 0.394 RESID 62 (T): -9.246 0.142 ----- -2.793 0.468 -0.505 RESID 63 (K): 2.424 -0.354 ----- 1.864 -2.261 0.903 RESID 64 (D): -4.148 -0.258 ----- -0.128 -0.928 -0.056 RESID 65 (A): -3.146 -0.335 ----- -0.949 -0.580 -1.250 RESID 66 (A): 0.737 -0.239 ----- -0.124 0.171 0.261 RESID 67 (T): -2.709 0.460 ----- -3.286 1.270 -0.537 RESID 68 (K): 2.587 0.294 ----- -1.549 0.711 0.444 RESID 69 (I): ----- 0.163 ----- -1.095 -0.942 ----- RESID 70 (L): ----- -0.053 ----- 1.312 0.858 ----- RESID 71 (S): ----- 0.596 ----- -0.845 -0.150 ----- RESID 72 (E): ----- 0.055 ----- -1.659 -1.035 ----- RESID 73 (V): -4.580 0.148 ----- -1.920 1.652 -0.119 RESID 74 (T): ----- -0.261 ----- -1.002 -1.012 ----- RESID 75 (R): ----- 0.135 ----- 0.485 0.423 ----- RESID 76 (P): ----- 0.250 ----- -0.002 -0.473 ----- RESID 77 (M): 3.975 0.410 ----- 2.966 1.744 -0.513 RESID 78 (S): 1.249 -0.093 ----- 2.624 -1.273 0.751 RESID 79 (V): -7.457 0.613 ----- 0.220 -4.988 -0.384 RESID 80 (H): -7.038 -0.466 ----- -0.248 -3.140 -0.302 RESID 81 (M): -4.777 -0.348 ----- 2.511 -0.888 -0.225 RESID 82 (P): ----- 0.152 ----- -1.486 2.131 ----- RESID 83 (A): 5.736 0.016 ----- 0.895 1.005 1.101 RESID 84 (M): -1.024 -0.555 ----- 1.386 1.122 1.550 RESID 85 (K): -4.531 0.063 ----- -0.913 -0.313 -1.276 RESID 86 (I): 1.634 -0.099 ----- 1.770 -0.311 0.338 RESID 87 (C): -0.842 -0.149 ----- -0.231 16.945 0.718 RESID 88 (E): -3.651 -0.065 ----- 0.459 0.362 0.295 RESID 89 (K): 0.369 0.076 ----- -0.096 -0.558 -0.320 RESID 90 (L): -0.123 -0.065 ----- 0.162 -0.578 0.515 RESID 91 (K): 0.252 -0.334 ----- -0.523 0.427 0.637 RESID 92 (K): -5.742 -0.167 ----- -0.110 -0.093 -0.644 RESID 93 (L): -0.780 -0.050 ----- -0.604 -0.956 -0.023 RESID 94 (D): 0.597 -0.251 ----- 0.468 -1.670 -0.396 RESID 95 (S): 1.796 -0.178 ----- 1.399 -0.894 0.194 RESID 96 (Q): 0.273 -0.133 ----- 0.798 0.162 0.274 RESID 97 (I): -0.368 -0.191 ----- 2.197 0.155 0.125 RESID 98 (C): -2.883 0.744 ----- 2.193 20.761 0.033 RESID 99 (E): -0.946 -0.010 ----- 1.024 2.452 -0.689 RESID 100 (L): -5.746 -0.028 ----- 2.126 0.620 -0.857 RESID 101 (K): 7.112 0.573 ----- 0.250 2.827 0.909 RESID 102 (Y): -0.704 0.137 ----- 0.751 1.354 0.323 RESID 103 (E): 1.224 0.349 ----- -0.757 2.374 0.451 RESID 104 (K): -2.230 -0.007 ----- -0.029 0.475 0.181 DATA CS_STAT_INFO N RMS: 3.300 ppm Count: 89 Average Difference: 0.587 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 107 Average Difference: 0.013 +/- 0.274 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: 1.450 ppm Count: 103 Average Difference: -0.021 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 4.413 ppm Count: 97 Average Difference: -1.145 +/- 4.284 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 90 Average Difference: -0.030 +/- 0.581 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 118.069 3.521 RESID 2 (E): HA 4.294 4.294 4.128 0.166 RESID 2 (E): CA 56.517 56.517 57.457 -0.940 RESID 2 (E): CB 30.151 30.151 30.026 0.124 RESID 2 (E): H 8.621 8.621 8.563 0.058 RESID 3 (A): N 125.815 125.815 125.756 0.059 RESID 3 (A): HA 4.366 4.366 4.515 -0.149 RESID 3 (A): CA 52.657 52.657 52.285 0.372 RESID 3 (A): CB 18.947 18.947 20.426 -1.479 RESID 3 (A): H 8.598 8.598 8.726 -0.128 RESID 4 (G): N 108.386 108.386 106.732 1.654 RESID 4 (G): CA 45.137 45.137 44.957 0.180 RESID 4 (G): H 8.487 8.487 8.066 0.421 RESID 5 (G): N 108.367 108.367 110.502 -2.135 RESID 5 (G): CA 44.754 44.754 44.872 -0.118 RESID 5 (G): H 8.274 8.274 9.180 -0.906 RESID 6 (R): N 121.577 121.577 116.848 4.729 RESID 6 (R): HA 4.675 4.675 3.986 0.689 RESID 6 (R): CA 53.881 53.881 56.000 -2.119 RESID 6 (R): CB 30.135 30.135 28.175 1.960 RESID 6 (R): H 8.297 8.297 8.627 -0.330 RESID 7 (P): HA 4.491 4.491 4.583 -0.092 RESID 7 (P): CA 63.353 63.353 62.385 0.968 RESID 7 (P): CB 32.047 32.047 30.955 1.092 RESID 8 (G): N 109.658 109.658 107.725 1.933 RESID 8 (G): CA 45.088 45.088 46.638 -1.550 RESID 8 (G): H 8.660 8.660 8.200 0.460 RESID 9 (A): N 123.995 123.995 118.482 5.513 RESID 9 (A): HA 4.440 4.440 4.426 0.014 RESID 9 (A): CA 51.797 51.797 53.100 -1.303 RESID 9 (A): CB 19.279 19.279 18.849 0.429 RESID 9 (A): H 8.200 8.200 8.090 0.110 RESID 10 (D): N 119.834 119.834 118.660 1.174 RESID 10 (D): HA 4.657 4.657 4.614 0.043 RESID 10 (D): CA 54.540 54.540 54.999 -0.459 RESID 10 (D): CB 41.506 41.506 41.997 -0.491 RESID 10 (D): H 8.290 8.290 8.305 -0.015 RESID 11 (C): HA 4.630 4.630 4.573 0.057 RESID 11 (C): CA 54.758 54.758 58.748 -3.990 RESID 11 (C): CB 40.460 40.460 27.888 12.572 RESID 12 (E): HA 3.964 3.964 3.988 -0.024 RESID 12 (E): CA 61.377 61.377 60.462 0.915 RESID 12 (E): CB 31.255 31.255 29.339 1.916 RESID 13 (V): N 117.224 117.224 118.154 -0.930 RESID 13 (V): HA 3.746 3.746 3.583 0.163 RESID 13 (V): CA 65.046 65.046 67.421 -2.375 RESID 13 (V): CB 31.218 31.218 31.185 0.033 RESID 13 (V): H 7.040 7.040 8.431 -1.391 RESID 14 (C): HA 4.085 4.085 4.203 -0.118 RESID 14 (C): CA 61.445 61.445 62.128 -0.683 RESID 14 (C): CB 41.219 41.219 26.002 15.217 RESID 15 (K): HA 4.059 4.059 4.091 -0.032 RESID 15 (K): CA 57.571 57.571 59.495 -1.925 RESID 15 (K): CB 32.250 32.250 31.915 0.335 RESID 16 (E): HA 4.331 4.331 4.142 0.189 RESID 16 (E): CA 59.174 59.174 59.245 -0.070 RESID 16 (E): CB 29.406 29.406 29.367 0.039 RESID 16 (E): H 8.098 8.098 8.677 -0.579 RESID 17 (F): N 120.745 120.745 121.505 -0.760 RESID 17 (F): HA 4.315 4.315 4.376 -0.061 RESID 17 (F): CA 62.514 62.514 61.852 0.662 RESID 17 (F): CB 40.513 40.513 39.395 1.118 RESID 17 (F): H 9.126 9.126 8.077 1.049 RESID 18 (L): N 115.787 115.787 119.340 -3.553 RESID 18 (L): HA 4.143 4.143 3.833 0.310 RESID 18 (L): CA 57.877 57.877 58.500 -0.623 RESID 18 (L): CB 40.952 40.952 41.443 -0.491 RESID 18 (L): H 8.505 8.505 8.363 0.142 RESID 19 (N): N 117.635 117.635 116.547 1.088 RESID 19 (N): HA 4.876 4.876 4.371 0.505 RESID 19 (N): CA 56.474 56.474 56.633 -0.159 RESID 19 (N): CB 38.328 38.328 38.690 -0.362 RESID 19 (N): H 8.405 8.405 8.089 0.316 RESID 20 (R): N 122.851 122.851 120.310 2.541 RESID 20 (R): HA 4.117 4.117 4.103 0.014 RESID 20 (R): CA 60.289 60.289 59.363 0.926 RESID 20 (R): CB 30.455 30.455 30.245 0.210 RESID 20 (R): H 8.325 8.325 7.816 0.509 RESID 21 (F): N 121.774 121.774 121.370 0.404 RESID 21 (F): HA 3.280 3.280 3.329 -0.049 RESID 21 (F): CA 59.011 59.011 61.201 -2.190 RESID 21 (F): CB 38.011 38.011 38.245 -0.234 RESID 21 (F): H 8.438 8.438 8.428 0.010 RESID 22 (Y): N 119.937 119.937 120.087 -0.150 RESID 22 (Y): HA 3.789 3.789 3.764 0.025 RESID 22 (Y): CA 61.652 61.652 61.824 -0.172 RESID 22 (Y): CB 38.274 38.274 38.422 -0.148 RESID 22 (Y): H 8.708 8.708 8.593 0.115 RESID 23 (K): N 116.431 116.431 117.431 -1.000 RESID 23 (K): HA 3.859 3.859 4.058 -0.199 RESID 23 (K): CA 59.143 59.143 57.720 1.423 RESID 23 (K): CB 32.217 32.217 31.902 0.315 RESID 23 (K): H 7.928 7.928 8.064 -0.136 RESID 24 (S): N 113.888 113.888 115.938 -2.050 RESID 24 (S): HA 4.325 4.325 4.169 0.156 RESID 24 (S): CA 61.016 61.016 60.996 0.020 RESID 24 (S): CB 62.837 62.837 62.539 0.298 RESID 24 (S): H 7.665 7.665 8.220 -0.555 RESID 25 (L): N 119.663 119.663 121.943 -2.280 RESID 25 (L): HA 3.679 3.679 3.896 -0.217 RESID 25 (L): CA 57.505 57.505 57.934 -0.428 RESID 25 (L): CB 41.902 41.902 41.299 0.603 RESID 25 (L): H 7.573 7.573 7.956 -0.383 RESID 26 (I): N 119.781 119.781 118.557 1.224 RESID 26 (I): HA 3.856 3.856 3.587 0.269 RESID 26 (I): CA 63.549 63.549 63.348 0.201 RESID 26 (I): CB 37.305 37.305 36.565 0.740 RESID 26 (I): H 8.094 8.094 7.103 0.991 RESID 27 (D): N 122.421 122.421 120.716 1.705 RESID 27 (D): HA 4.376 4.376 4.377 -0.001 RESID 27 (D): CA 57.020 57.020 56.770 0.249 RESID 27 (D): CB 40.080 40.080 41.111 -1.031 RESID 27 (D): H 9.091 9.091 8.110 0.981 RESID 28 (R): N 115.349 115.349 117.368 -2.019 RESID 28 (R): HA 4.305 4.305 4.220 0.085 RESID 28 (R): CA 56.498 56.498 56.903 -0.405 RESID 28 (R): CB 31.613 31.613 30.979 0.635 RESID 28 (R): H 7.587 7.587 7.964 -0.377 RESID 29 (G): N 109.999 109.999 107.061 2.938 RESID 29 (G): CA 46.661 46.661 44.823 1.838 RESID 29 (G): H 7.909 7.909 8.052 -0.143 RESID 30 (V): N 118.740 118.740 119.367 -0.627 RESID 30 (V): HA 3.759 3.759 4.462 -0.703 RESID 30 (V): CA 62.470 62.470 60.912 1.558 RESID 30 (V): CB 32.326 32.326 33.076 -0.750 RESID 30 (V): H 7.701 7.701 7.951 -0.250 RESID 31 (N): N 123.250 123.250 124.095 -0.845 RESID 31 (N): HA 4.713 4.713 4.510 0.203 RESID 31 (N): CA 53.488 53.488 53.434 0.055 RESID 31 (N): CB 39.211 39.211 39.302 -0.091 RESID 31 (N): H 8.498 8.498 8.589 -0.091 RESID 32 (F): N 126.076 126.076 119.902 6.174 RESID 32 (F): HA 4.138 4.138 4.684 -0.546 RESID 32 (F): CA 58.647 58.647 58.710 -0.063 RESID 32 (F): CB 36.779 36.779 37.567 -0.788 RESID 32 (F): H 8.783 8.783 8.410 0.373 RESID 33 (S): N 115.958 115.958 115.277 0.681 RESID 33 (S): HA 4.736 4.736 4.669 0.067 RESID 33 (S): CA 56.745 56.745 57.278 -0.533 RESID 33 (S): CB 64.899 64.899 65.360 -0.461 RESID 33 (S): H 7.699 7.699 8.196 -0.497 RESID 34 (L): N 124.359 124.359 128.982 -4.623 RESID 34 (L): HA 3.853 3.853 4.039 -0.186 RESID 34 (L): CA 59.671 59.671 58.279 1.392 RESID 34 (L): CB 41.546 41.546 41.479 0.067 RESID 34 (L): H 8.935 8.935 8.709 0.226 RESID 35 (D): N 115.345 115.345 118.187 -2.842 RESID 35 (D): HA 4.378 4.378 4.408 -0.030 RESID 35 (D): CA 56.858 56.858 57.715 -0.856 RESID 35 (D): CB 40.160 40.160 40.775 -0.615 RESID 35 (D): H 8.575 8.575 8.648 -0.073 RESID 36 (T): N 116.789 116.789 116.283 0.506 RESID 36 (T): HA 4.015 4.015 4.106 -0.091 RESID 36 (T): CA 66.069 66.069 66.433 -0.364 RESID 36 (T): CB 68.780 68.780 68.595 0.185 RESID 36 (T): H 7.593 7.593 7.275 0.318 RESID 37 (I): N 120.685 120.685 121.819 -1.134 RESID 37 (I): HA 3.369 3.369 3.723 -0.354 RESID 37 (I): CA 65.800 65.800 65.798 0.002 RESID 37 (I): CB 37.091 37.091 37.556 -0.465 RESID 37 (I): H 8.436 8.436 8.702 -0.266 RESID 38 (E): N 118.792 118.792 120.630 -1.838 RESID 38 (E): HA 3.678 3.678 3.931 -0.253 RESID 38 (E): CA 61.060 61.060 59.786 1.274 RESID 38 (E): CB 29.871 29.871 29.593 0.278 RESID 38 (E): H 8.122 8.122 8.055 0.067 RESID 39 (K): N 116.986 116.986 120.163 -3.177 RESID 39 (K): HA 3.961 3.961 4.044 -0.083 RESID 39 (K): CA 59.746 59.746 59.197 0.549 RESID 39 (K): CB 32.310 32.310 32.291 0.019 RESID 39 (K): H 7.586 7.586 8.080 -0.494 RESID 40 (E): N 117.892 117.892 118.751 -0.859 RESID 40 (E): HA 4.205 4.205 4.341 -0.136 RESID 40 (E): CA 58.359 58.359 58.224 0.135 RESID 40 (E): CB 28.579 28.579 29.532 -0.953 RESID 40 (E): H 8.690 8.690 8.444 0.246 RESID 41 (L): N 125.830 125.830 122.143 3.687 RESID 41 (L): HA 3.547 3.547 3.838 -0.291 RESID 41 (L): CA 57.828 57.828 58.466 -0.638 RESID 41 (L): CB 40.338 40.338 41.770 -1.432 RESID 41 (L): H 8.978 8.978 8.444 0.534 RESID 42 (I): N 119.900 119.900 119.851 0.049 RESID 42 (I): HA 3.584 3.584 3.614 -0.030 RESID 42 (I): CA 65.832 65.832 65.460 0.371 RESID 42 (I): CB 37.790 37.790 37.847 -0.057 RESID 42 (I): H 7.884 7.884 8.098 -0.214 RESID 43 (S): N 114.071 114.071 116.050 -1.979 RESID 43 (S): HA 4.277 4.277 4.146 0.131 RESID 43 (S): CA 61.598 61.598 61.888 -0.290 RESID 43 (S): CB 62.767 62.767 63.201 -0.434 RESID 43 (S): H 7.791 7.791 8.131 -0.340 RESID 44 (F): N 125.036 125.036 122.725 2.311 RESID 44 (F): HA 4.329 4.329 4.366 -0.037 RESID 44 (F): CA 61.257 61.257 61.813 -0.556 RESID 44 (F): CB 40.631 40.631 39.732 0.899 RESID 44 (F): H 9.060 9.060 8.575 0.485 RESID 45 (C): N 112.824 112.824 118.282 -5.458 RESID 45 (C): HA 4.606 4.606 4.472 0.134 RESID 45 (C): CA 59.236 59.236 62.768 -3.532 RESID 45 (C): CB 42.623 42.623 25.910 16.713 RESID 45 (C): H 8.254 8.254 8.845 -0.591 RESID 46 (L): N 123.875 123.875 119.648 4.227 RESID 46 (L): HA 4.175 4.175 4.245 -0.070 RESID 46 (L): CA 58.151 58.151 57.140 1.011 RESID 46 (L): CB 42.252 42.252 42.186 0.066 RESID 46 (L): H 7.776 7.776 7.818 -0.042 RESID 47 (D): N 116.880 116.880 117.353 -0.473 RESID 47 (D): HA 4.910 4.910 4.608 0.302 RESID 47 (D): CA 53.585 53.585 55.638 -2.053 RESID 47 (D): CB 40.375 40.375 42.015 -1.640 RESID 47 (D): H 7.852 7.852 7.716 0.136 RESID 48 (T): N 108.053 108.053 113.300 -5.247 RESID 48 (T): HA 4.461 4.461 4.088 0.373 RESID 48 (T): CA 60.844 60.844 62.447 -1.603 RESID 48 (T): CB 73.395 73.395 69.573 3.822 RESID 48 (T): H 7.139 7.139 7.681 -0.542 RESID 49 (K): N 118.308 118.308 119.467 -1.159 RESID 49 (K): HA 4.718 4.718 4.556 0.162 RESID 49 (K): CA 54.044 54.044 54.726 -0.682 RESID 49 (K): CB 36.570 36.570 33.109 3.461 RESID 49 (K): H 8.755 8.755 9.165 -0.410 RESID 50 (G): N 108.996 108.996 109.495 -0.499 RESID 50 (G): CA 46.843 46.843 47.789 -0.947 RESID 50 (G): H 8.866 8.866 8.835 0.031 RESID 51 (K): N 126.155 126.155 120.929 5.226 RESID 51 (K): HA 3.970 3.970 4.027 -0.057 RESID 51 (K): CA 58.110 58.110 59.282 -1.172 RESID 51 (K): CB 32.619 32.619 31.936 0.683 RESID 51 (K): H 9.254 9.254 8.677 0.577 RESID 52 (E): N 116.496 116.496 119.392 -2.896 RESID 52 (E): HA 3.523 3.523 4.105 -0.582 RESID 52 (E): CA 59.390 59.390 59.307 0.083 RESID 52 (E): CB 28.686 28.686 29.785 -1.099 RESID 52 (E): H 8.223 8.223 8.015 0.208 RESID 53 (N): N 119.000 119.000 119.779 -0.779 RESID 53 (N): HA 4.384 4.384 4.612 -0.228 RESID 53 (N): CA 56.978 56.978 55.912 1.066 RESID 53 (N): CB 39.446 39.446 38.630 0.816 RESID 53 (N): H 6.840 6.840 8.734 -1.894 RESID 54 (R): N 118.480 118.480 119.766 -1.286 RESID 54 (R): HA 3.769 3.769 4.147 -0.378 RESID 54 (R): CA 57.397 57.397 58.120 -0.723 RESID 54 (R): CB 28.740 28.740 29.882 -1.142 RESID 54 (R): H 7.456 7.456 8.271 -0.815 RESID 55 (L): N 118.688 118.688 121.282 -2.594 RESID 55 (L): HA 3.808 3.808 4.219 -0.411 RESID 55 (L): CA 58.459 58.459 58.003 0.456 RESID 55 (L): CB 40.120 40.120 41.933 -1.813 RESID 55 (L): H 7.843 7.843 7.735 0.108 RESID 56 (C): N 115.905 115.905 116.219 -0.314 RESID 56 (C): HA 3.873 3.873 3.938 -0.065 RESID 56 (C): CA 63.037 63.037 61.725 1.312 RESID 56 (C): CB 41.905 41.905 24.610 17.295 RESID 56 (C): H 7.752 7.752 7.687 0.065 RESID 57 (Y): N 121.810 121.810 119.067 2.743 RESID 57 (Y): HA 4.143 4.143 4.015 0.128 RESID 57 (Y): CA 61.315 61.315 61.826 -0.511 RESID 57 (Y): CB 37.054 37.054 37.513 -0.459 RESID 57 (Y): H 7.911 7.911 7.595 0.316 RESID 58 (Y): N 121.916 121.916 116.234 5.682 RESID 58 (Y): HA 4.375 4.375 4.356 0.019 RESID 58 (Y): CA 59.009 59.009 60.005 -0.996 RESID 58 (Y): CB 38.024 38.024 38.422 -0.398 RESID 58 (Y): H 8.334 8.334 7.274 1.060 RESID 59 (L): N 114.461 114.461 116.659 -2.198 RESID 59 (L): HA 4.120 4.120 4.012 0.108 RESID 59 (L): CA 55.229 55.229 56.327 -1.098 RESID 59 (L): CB 42.045 42.045 42.487 -0.442 RESID 59 (L): H 8.079 8.079 8.138 -0.059 RESID 60 (G): N 102.559 102.559 103.960 -1.401 RESID 60 (G): CA 45.572 45.572 45.245 0.327 RESID 60 (G): H 7.562 7.562 8.027 -0.465 RESID 61 (A): N 120.327 120.327 126.052 -5.725 RESID 61 (A): HA 4.401 4.401 4.323 0.078 RESID 61 (A): CA 51.265 51.265 51.572 -0.306 RESID 61 (A): CB 20.337 20.337 17.883 2.454 RESID 61 (A): H 7.995 7.995 7.615 0.380 RESID 62 (T): N 106.895 106.895 114.173 -7.278 RESID 62 (T): HA 4.518 4.518 4.228 0.290 RESID 62 (T): CA 59.982 59.982 61.601 -1.619 RESID 62 (T): CB 70.540 70.540 71.442 -0.902 RESID 62 (T): H 7.156 7.156 7.644 -0.488 RESID 63 (K): N 121.251 121.251 123.528 -2.277 RESID 63 (K): HA 4.097 4.097 4.221 -0.124 RESID 63 (K): CA 58.272 58.272 57.645 0.627 RESID 63 (K): CB 32.155 32.155 32.214 -0.059 RESID 63 (K): H 8.626 8.626 8.729 -0.103 RESID 64 (D): N 116.607 116.607 117.496 -0.889 RESID 64 (D): HA 4.557 4.557 4.679 -0.122 RESID 64 (D): CA 53.902 53.902 53.750 0.152 RESID 64 (D): CB 40.106 40.106 41.646 -1.540 RESID 64 (D): H 8.441 8.441 7.898 0.543 RESID 65 (A): N 122.486 122.486 122.070 0.416 RESID 65 (A): HA 4.085 4.085 4.608 -0.523 RESID 65 (A): CA 52.549 52.549 50.576 1.973 RESID 65 (A): CB 19.557 19.557 21.129 -1.572 RESID 65 (A): H 7.368 7.368 7.507 -0.139 RESID 66 (A): N 124.171 124.171 120.820 3.351 RESID 66 (A): HA 4.444 4.444 4.430 0.014 RESID 66 (A): CA 52.471 52.471 51.655 0.816 RESID 66 (A): CB 19.265 19.265 19.273 -0.008 RESID 66 (A): H 8.300 8.300 8.598 -0.298 RESID 67 (T): N 111.638 111.638 115.932 -4.294 RESID 67 (T): HA 4.496 4.496 4.179 0.317 RESID 67 (T): CA 60.881 60.881 64.567 -3.686 RESID 67 (T): CB 70.199 70.199 68.996 1.203 RESID 67 (T): H 7.730 7.730 8.376 -0.646 RESID 68 (K): N 121.732 121.732 121.049 0.683 RESID 68 (K): HA 4.536 4.536 4.221 0.315 RESID 68 (K): CA 56.562 56.562 57.893 -1.331 RESID 68 (K): CB 33.099 33.099 31.731 1.368 RESID 68 (K): H 8.502 8.502 8.446 0.056 RESID 69 (I): HA 4.339 4.339 4.048 0.291 RESID 69 (I): CA 61.706 61.706 62.371 -0.665 RESID 69 (I): CB 37.800 37.800 38.030 -0.230 RESID 70 (L): HA 4.131 4.131 4.042 0.089 RESID 70 (L): CA 58.616 58.616 57.297 1.319 RESID 70 (L): CB 41.738 41.738 41.627 0.111 RESID 71 (S): HA 4.817 4.817 4.284 0.533 RESID 71 (S): CA 60.667 60.667 60.591 0.076 RESID 71 (S): CB 62.646 62.646 62.932 -0.286 RESID 72 (E): HA 4.264 4.264 4.194 0.070 RESID 72 (E): CA 56.629 56.629 57.884 -1.255 RESID 72 (E): CB 28.247 28.247 29.332 -1.085 RESID 73 (V): N 114.786 114.786 117.811 -3.025 RESID 73 (V): HA 4.102 4.102 3.965 0.137 RESID 73 (V): CA 63.741 63.741 65.626 -1.885 RESID 73 (V): CB 33.265 33.265 32.224 1.042 RESID 73 (V): H 7.812 7.812 7.383 0.429 RESID 74 (T): HA 3.767 3.767 3.937 -0.170 RESID 74 (T): CA 65.584 65.584 66.323 -0.740 RESID 74 (T): CB 67.470 67.470 68.523 -1.053 RESID 75 (R): HA 4.246 4.246 4.110 0.136 RESID 75 (R): CA 61.383 61.383 60.279 1.104 RESID 75 (R): CB 28.620 28.620 27.647 0.973 RESID 76 (P): HA 4.485 4.485 4.435 0.050 RESID 76 (P): CA 65.697 65.697 64.957 0.740 RESID 76 (P): CB 30.895 30.895 31.394 -0.499 RESID 77 (M): N 117.583 117.583 114.636 2.947 RESID 77 (M): HA 4.684 4.684 4.499 0.185 RESID 77 (M): CA 59.347 59.347 56.038 3.308 RESID 77 (M): CB 32.996 32.996 31.510 1.486 RESID 77 (M): H 7.685 7.685 7.573 0.112 RESID 78 (S): N 114.578 114.578 113.397 1.181 RESID 78 (S): HA 4.226 4.226 4.117 0.109 RESID 78 (S): CA 61.922 61.922 59.383 2.539 RESID 78 (S): CB 62.406 62.406 63.895 -1.489 RESID 78 (S): H 8.285 8.285 7.668 0.617 RESID 79 (V): N 111.248 111.248 117.872 -6.624 RESID 79 (V): HA 4.751 4.751 4.252 0.499 RESID 79 (V): CA 60.126 60.126 60.664 -0.538 RESID 79 (V): CB 30.346 30.346 34.907 -4.561 RESID 79 (V): H 7.004 7.004 6.989 0.015 RESID 80 (H): N 116.703 116.703 124.870 -8.167 RESID 80 (H): HA 4.116 4.116 4.853 -0.737 RESID 80 (H): CA 56.826 56.826 56.923 -0.097 RESID 80 (H): CB 25.889 25.889 28.688 -2.799 RESID 80 (H): H 8.289 8.289 8.663 -0.374 RESID 81 (M): N 120.978 120.978 124.420 -3.442 RESID 81 (M): HA 4.512 4.512 4.823 -0.311 RESID 81 (M): CA 55.007 55.007 52.478 2.529 RESID 81 (M): CB 33.265 33.265 33.883 -0.619 RESID 81 (M): H 8.006 8.006 7.915 0.091 RESID 82 (P): HA 4.341 4.341 4.097 0.244 RESID 82 (P): CA 63.236 63.236 64.832 -1.595 RESID 82 (P): CB 32.663 32.663 31.037 1.626 RESID 83 (A): N 126.545 126.545 120.098 6.447 RESID 83 (A): HA 3.946 3.946 3.857 0.089 RESID 83 (A): CA 55.973 55.973 54.971 1.002 RESID 83 (A): CB 19.475 19.475 18.471 1.004 RESID 83 (A): H 9.196 9.196 7.877 1.319 RESID 84 (M): N 114.734 114.734 116.486 -1.752 RESID 84 (M): HA 4.024 4.024 4.440 -0.416 RESID 84 (M): CA 58.812 58.812 57.941 0.871 RESID 84 (M): CB 32.242 32.242 32.048 0.194 RESID 84 (M): H 9.289 9.289 7.899 1.390 RESID 85 (K): N 116.490 116.490 120.921 -4.431 RESID 85 (K): HA 4.174 4.174 4.300 -0.126 RESID 85 (K): CA 58.116 58.116 58.710 -0.594 RESID 85 (K): CB 31.793 31.793 31.517 0.276 RESID 85 (K): H 6.997 6.997 7.687 -0.690 RESID 86 (I): N 120.561 120.561 120.113 0.448 RESID 86 (I): HA 3.615 3.615 3.770 -0.155 RESID 86 (I): CA 66.278 66.278 64.401 1.877 RESID 86 (I): CB 37.520 37.520 37.683 -0.163 RESID 86 (I): H 7.875 7.875 8.033 -0.158 RESID 87 (C): N 117.323 117.323 117.602 -0.279 RESID 87 (C): HA 4.076 4.076 4.299 -0.223 RESID 87 (C): CA 61.060 61.060 61.557 -0.497 RESID 87 (C): CB 42.733 42.733 25.506 17.227 RESID 87 (C): H 8.643 8.643 7.996 0.647 RESID 88 (E): N 118.070 118.070 121.110 -3.040 RESID 88 (E): HA 3.948 3.948 4.118 -0.170 RESID 88 (E): CA 59.763 59.763 58.820 0.943 RESID 88 (E): CB 29.764 29.764 29.523 0.241 RESID 88 (E): H 8.045 8.045 7.813 0.232 RESID 89 (K): N 119.719 119.719 121.960 -2.241 RESID 89 (K): HA 4.138 4.138 4.093 0.045 RESID 89 (K): CA 59.130 59.130 59.176 -0.046 RESID 89 (K): CB 31.703 31.703 32.490 -0.788 RESID 89 (K): H 7.530 7.530 8.301 -0.771 RESID 90 (L): N 119.550 119.550 118.943 0.607 RESID 90 (L): HA 3.965 3.965 4.096 -0.131 RESID 90 (L): CA 57.343 57.343 56.715 0.628 RESID 90 (L): CB 40.991 40.991 41.652 -0.661 RESID 90 (L): H 8.422 8.422 8.608 -0.186 RESID 91 (K): N 119.180 119.180 118.597 0.583 RESID 91 (K): HA 3.862 3.862 4.175 -0.313 RESID 91 (K): CA 58.605 58.605 58.449 0.156 RESID 91 (K): CB 32.477 32.477 31.993 0.484 RESID 91 (K): H 8.218 8.218 7.512 0.706 RESID 92 (K): N 113.632 113.632 118.153 -4.521 RESID 92 (K): HA 4.053 4.053 4.084 -0.031 RESID 92 (K): CA 57.558 57.558 58.487 -0.929 RESID 92 (K): CB 31.934 31.934 32.391 -0.457 RESID 92 (K): H 6.984 6.984 7.528 -0.544 RESID 93 (L): N 119.104 119.104 118.804 0.300 RESID 93 (L): HA 4.290 4.290 4.328 -0.038 RESID 93 (L): CA 56.104 56.104 56.422 -0.318 RESID 93 (L): CB 42.102 42.102 43.312 -1.210 RESID 93 (L): H 7.456 7.456 7.619 -0.163 RESID 94 (D): N 116.790 116.790 116.369 0.421 RESID 94 (D): HA 4.556 4.556 4.699 -0.143 RESID 94 (D): CA 54.366 54.366 54.173 0.193 RESID 94 (D): CB 41.173 41.173 42.102 -0.929 RESID 94 (D): H 7.911 7.911 8.223 -0.312 RESID 95 (S): N 122.399 122.399 120.157 2.242 RESID 95 (S): HA 4.186 4.186 4.311 -0.125 RESID 95 (S): CA 61.472 61.472 60.464 1.008 RESID 95 (S): CB 62.568 62.568 63.474 -0.906 RESID 95 (S): H 8.894 8.894 8.697 0.197 RESID 96 (Q): N 120.800 120.800 123.184 -2.384 RESID 96 (Q): HA 3.862 3.862 4.298 -0.436 RESID 96 (Q): CA 58.151 58.151 58.249 -0.098 RESID 96 (Q): CB 28.417 28.417 27.511 0.906 RESID 96 (Q): H 8.610 8.610 8.142 0.468 RESID 97 (I): N 117.387 117.387 121.286 -3.899 RESID 97 (I): HA 3.399 3.399 3.564 -0.165 RESID 97 (I): CA 65.831 65.831 64.455 1.376 RESID 97 (I): CB 38.274 38.274 37.701 0.573 RESID 97 (I): H 7.470 7.470 8.053 -0.583 RESID 98 (C): N 113.485 113.485 114.813 -1.328 RESID 98 (C): HA 5.071 5.071 4.303 0.768 RESID 98 (C): CA 61.973 61.973 59.547 2.426 RESID 98 (C): CB 48.586 48.586 26.561 22.025 RESID 98 (C): H 7.410 7.410 7.565 -0.155 RESID 99 (E): N 119.123 119.123 118.581 0.542 RESID 99 (E): HA 4.323 4.323 4.310 0.013 RESID 99 (E): CA 56.726 56.726 55.630 1.096 RESID 99 (E): CB 29.979 29.979 28.910 1.069 RESID 99 (E): H 7.308 7.308 7.588 -0.280 RESID 100 (L): N 115.771 115.771 121.725 -5.954 RESID 100 (L): HA 4.297 4.297 3.989 0.308 RESID 100 (L): CA 55.682 55.682 57.113 -1.431 RESID 100 (L): CB 42.961 42.961 41.846 1.115 RESID 100 (L): H 6.496 6.496 7.341 -0.845 RESID 101 (K): N 125.672 125.672 111.960 13.712 RESID 101 (K): HA 4.594 4.594 3.896 0.698 RESID 101 (K): CA 55.350 55.350 56.502 -1.152 RESID 101 (K): CB 35.723 35.723 31.683 4.040 RESID 101 (K): H 8.575 8.575 8.103 0.472 RESID 102 (Y): N 120.395 120.395 122.836 -2.441 RESID 102 (Y): HA 4.382 4.382 4.306 0.076 RESID 102 (Y): CA 60.024 60.024 59.410 0.614 RESID 102 (Y): CB 38.328 38.328 37.799 0.529 RESID 102 (Y): H 8.756 8.756 8.609 0.147 RESID 103 (E): N 121.550 121.550 122.109 -0.559 RESID 103 (E): HA 4.392 4.392 4.139 0.253 RESID 103 (E): CA 56.327 56.327 57.384 -1.057 RESID 103 (E): CB 30.302 30.302 27.449 2.853 RESID 103 (E): H 8.835 8.835 9.049 -0.214 RESID 104 (K): N 122.957 122.957 116.740 6.217 RESID 104 (K): HA 4.461 4.461 3.911 0.550 RESID 104 (K): CA 56.274 56.274 57.588 -1.314 RESID 104 (K): CB 33.047 33.047 31.518 1.529 RESID 104 (K): H 8.490 8.490 8.127 0.363 N HA C CA CB H RESID 3 (A): 0.059 -0.149 ----- 0.372 -1.479 -0.128 RESID 4 (G): 1.654 ----- ----- 0.180 ----- 0.421 RESID 5 (G): -2.135 ----- ----- -0.118 ----- -0.906 RESID 6 (R): 4.729 0.689 ----- -2.119 1.960 -0.330 RESID 7 (P): ----- -0.092 ----- 0.968 1.092 ----- RESID 8 (G): 1.933 ----- ----- -1.550 ----- 0.460 RESID 9 (A): 5.513 0.014 ----- -1.303 0.429 0.110 RESID 10 (D): 1.174 0.043 ----- -0.459 -0.491 -0.015 RESID 11 (C): ----- 0.057 ----- -3.990 12.572 ----- RESID 12 (E): ----- -0.024 ----- 0.915 1.916 ----- RESID 13 (V): -0.930 0.163 ----- -2.375 0.033 -1.391 RESID 14 (C): ----- -0.118 ----- -0.683 15.217 ----- RESID 15 (K): ----- -0.032 ----- -1.925 0.335 ----- RESID 16 (E): ----- 0.189 ----- -0.070 0.039 -0.579 RESID 17 (F): -0.760 -0.061 ----- 0.662 1.118 1.049 RESID 18 (L): -3.553 0.310 ----- -0.623 -0.491 0.142 RESID 19 (N): 1.088 0.505 ----- -0.159 -0.362 0.316 RESID 20 (R): 2.541 0.014 ----- 0.926 0.210 0.509 RESID 21 (F): 0.404 -0.049 ----- -2.190 -0.234 0.010 RESID 22 (Y): -0.150 0.025 ----- -0.172 -0.148 0.115 RESID 23 (K): -1.000 -0.199 ----- 1.423 0.315 -0.136 RESID 24 (S): -2.050 0.156 ----- 0.020 0.298 -0.555 RESID 25 (L): -2.280 -0.217 ----- -0.428 0.603 -0.383 RESID 26 (I): 1.224 0.269 ----- 0.201 0.740 0.991 RESID 27 (D): 1.705 -0.001 ----- 0.249 -1.031 0.981 RESID 28 (R): -2.019 0.085 ----- -0.405 0.635 -0.377 RESID 29 (G): 2.938 ----- ----- 1.838 ----- -0.143 RESID 30 (V): -0.627 -0.703 ----- 1.558 -0.750 -0.250 RESID 31 (N): -0.845 0.203 ----- 0.055 -0.091 -0.091 RESID 32 (F): 6.174 -0.546 ----- -0.063 -0.788 0.373 RESID 33 (S): 0.681 0.067 ----- -0.533 -0.461 -0.497 RESID 34 (L): -4.623 -0.186 ----- 1.392 0.067 0.226 RESID 35 (D): -2.842 -0.030 ----- -0.856 -0.615 -0.073 RESID 36 (T): 0.506 -0.091 ----- -0.364 0.185 0.318 RESID 37 (I): -1.134 -0.354 ----- 0.002 -0.465 -0.266 RESID 38 (E): -1.838 -0.253 ----- 1.274 0.278 0.067 RESID 39 (K): -3.177 -0.083 ----- 0.549 0.019 -0.494 RESID 40 (E): -0.859 -0.136 ----- 0.135 -0.953 0.246 RESID 41 (L): 3.687 -0.291 ----- -0.638 -1.432 0.534 RESID 42 (I): 0.049 -0.030 ----- 0.371 -0.057 -0.214 RESID 43 (S): -1.979 0.131 ----- -0.290 -0.434 -0.340 RESID 44 (F): 2.311 -0.037 ----- -0.556 0.899 0.485 RESID 45 (C): -5.458 0.134 ----- -3.532 16.713 -0.591 RESID 46 (L): 4.227 -0.070 ----- 1.011 0.066 -0.042 RESID 47 (D): -0.473 0.302 ----- -2.053 -1.640 0.136 RESID 48 (T): -5.247 0.373 ----- -1.603 3.822 -0.542 RESID 49 (K): -1.159 0.162 ----- -0.682 3.461 -0.410 RESID 50 (G): -0.499 ----- ----- -0.947 ----- 0.031 RESID 51 (K): 5.226 -0.057 ----- -1.172 0.683 0.577 RESID 52 (E): -2.896 -0.582 ----- 0.083 -1.099 0.208 RESID 53 (N): -0.779 -0.228 ----- 1.066 0.816 -1.894 RESID 54 (R): -1.286 -0.378 ----- -0.723 -1.142 -0.815 RESID 55 (L): -2.594 -0.411 ----- 0.456 -1.813 0.108 RESID 56 (C): -0.314 -0.065 ----- 1.312 17.295 0.065 RESID 57 (Y): 2.743 0.128 ----- -0.511 -0.459 0.316 RESID 58 (Y): 5.682 0.019 ----- -0.996 -0.398 1.060 RESID 59 (L): -2.198 0.108 ----- -1.098 -0.442 -0.059 RESID 60 (G): -1.401 ----- ----- 0.327 ----- -0.465 RESID 61 (A): -5.725 0.078 ----- -0.306 2.454 0.380 RESID 62 (T): -7.278 0.290 ----- -1.619 -0.902 -0.488 RESID 63 (K): -2.277 -0.124 ----- 0.627 -0.059 -0.103 RESID 64 (D): -0.889 -0.122 ----- 0.152 -1.540 0.543 RESID 65 (A): 0.416 -0.523 ----- 1.973 -1.572 -0.139 RESID 66 (A): 3.351 0.014 ----- 0.816 -0.008 -0.298 RESID 67 (T): -4.294 0.317 ----- -3.686 1.203 -0.646 RESID 68 (K): 0.683 0.315 ----- -1.331 1.368 0.056 RESID 69 (I): ----- 0.291 ----- -0.665 -0.230 ----- RESID 70 (L): ----- 0.089 ----- 1.319 0.111 ----- RESID 71 (S): ----- 0.533 ----- 0.076 -0.286 ----- RESID 72 (E): ----- 0.070 ----- -1.255 -1.085 ----- RESID 73 (V): -3.025 0.137 ----- -1.885 1.042 0.429 RESID 74 (T): ----- -0.170 ----- -0.740 -1.053 ----- RESID 75 (R): ----- 0.136 ----- 1.104 0.973 ----- RESID 76 (P): ----- 0.050 ----- 0.740 -0.499 ----- RESID 77 (M): 2.947 0.185 ----- 3.308 1.486 0.112 RESID 78 (S): 1.181 0.109 ----- 2.539 -1.489 0.617 RESID 79 (V): -6.624 0.499 ----- -0.538 -4.561 0.015 RESID 80 (H): -8.167 -0.737 ----- -0.097 -2.799 -0.374 RESID 81 (M): -3.442 -0.311 ----- 2.529 -0.619 0.091 RESID 82 (P): ----- 0.244 ----- -1.595 1.626 ----- RESID 83 (A): 6.447 0.089 ----- 1.002 1.004 1.319 RESID 84 (M): -1.752 -0.416 ----- 0.871 0.194 1.390 RESID 85 (K): -4.431 -0.126 ----- -0.594 0.276 -0.690 RESID 86 (I): 0.448 -0.155 ----- 1.877 -0.163 -0.158 RESID 87 (C): -0.279 -0.223 ----- -0.497 17.227 0.647 RESID 88 (E): -3.040 -0.170 ----- 0.943 0.241 0.232 RESID 89 (K): -2.241 0.045 ----- -0.046 -0.788 -0.771 RESID 90 (L): 0.607 -0.131 ----- 0.628 -0.661 -0.186 RESID 91 (K): 0.583 -0.313 ----- 0.156 0.484 0.706 RESID 92 (K): -4.521 -0.031 ----- -0.929 -0.457 -0.544 RESID 93 (L): 0.300 -0.038 ----- -0.318 -1.210 -0.163 RESID 94 (D): 0.421 -0.143 ----- 0.193 -0.929 -0.312 RESID 95 (S): 2.242 -0.125 ----- 1.008 -0.906 0.197 RESID 96 (Q): -2.384 -0.436 ----- -0.098 0.906 0.468 RESID 97 (I): -3.899 -0.165 ----- 1.376 0.573 -0.583 RESID 98 (C): -1.328 0.768 ----- 2.426 22.025 -0.155 RESID 99 (E): 0.542 0.013 ----- 1.096 1.069 -0.280 RESID 100 (L): -5.954 0.308 ----- -1.431 1.115 -0.845 RESID 101 (K): 13.712 0.698 ----- -1.152 4.040 0.472 RESID 102 (Y): -2.441 0.076 ----- 0.614 0.529 0.147 RESID 103 (E): -0.559 0.253 ----- -1.057 2.853 -0.214 RESID 104 (K): 6.217 0.550 ----- -1.314 1.529 0.363 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 89 Average Difference: 0.357 +/- 3.458 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 107 Average Difference: -0.032 +/- 0.285 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: 1.290 ppm Count: 103 Average Difference: 0.122 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 4.427 ppm Count: 97 Average Difference: -1.105 +/- 4.309 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 90 Average Difference: 0.009 +/- 0.543 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 119.195 2.395 RESID 2 (E): HA 4.294 4.294 4.058 0.236 RESID 2 (E): CA 56.517 56.517 57.067 -0.550 RESID 2 (E): CB 30.151 30.151 29.921 0.230 RESID 2 (E): H 8.621 8.621 8.520 0.101 RESID 3 (A): N 125.815 125.815 122.106 3.709 RESID 3 (A): HA 4.366 4.366 4.386 -0.020 RESID 3 (A): CA 52.657 52.657 52.285 0.372 RESID 3 (A): CB 18.947 18.947 20.343 -1.396 RESID 3 (A): H 8.598 8.598 8.515 0.083 RESID 4 (G): N 108.386 108.386 107.434 0.952 RESID 4 (G): CA 45.137 45.137 45.280 -0.143 RESID 4 (G): H 8.487 8.487 8.504 -0.017 RESID 5 (G): N 108.367 108.367 108.337 0.030 RESID 5 (G): CA 44.754 44.754 44.852 -0.098 RESID 5 (G): H 8.274 8.274 8.766 -0.492 RESID 6 (R): N 121.577 121.577 118.763 2.814 RESID 6 (R): HA 4.675 4.675 4.013 0.662 RESID 6 (R): CA 53.881 53.881 56.283 -2.402 RESID 6 (R): CB 30.135 30.135 29.056 1.079 RESID 6 (R): H 8.297 8.297 8.448 -0.151 RESID 7 (P): HA 4.491 4.491 4.710 -0.220 RESID 7 (P): CA 63.353 63.353 61.706 1.647 RESID 7 (P): CB 32.047 32.047 31.695 0.352 RESID 8 (G): N 109.658 109.658 108.119 1.539 RESID 8 (G): CA 45.088 45.088 45.006 0.082 RESID 8 (G): H 8.660 8.660 8.075 0.585 RESID 9 (A): N 123.995 123.995 121.462 2.533 RESID 9 (A): HA 4.440 4.440 4.485 -0.045 RESID 9 (A): CA 51.797 51.797 52.499 -0.702 RESID 9 (A): CB 19.279 19.279 19.190 0.089 RESID 9 (A): H 8.200 8.200 7.456 0.744 RESID 10 (D): N 119.834 119.834 119.485 0.349 RESID 10 (D): HA 4.657 4.657 4.739 -0.082 RESID 10 (D): CA 54.540 54.540 54.306 0.234 RESID 10 (D): CB 41.506 41.506 42.353 -0.847 RESID 10 (D): H 8.290 8.290 8.479 -0.189 RESID 11 (C): HA 4.630 4.630 4.425 0.205 RESID 11 (C): CA 54.758 54.758 59.888 -5.130 RESID 11 (C): CB 40.460 40.460 25.489 14.971 RESID 12 (E): HA 3.964 3.964 3.962 0.001 RESID 12 (E): CA 61.377 61.377 60.326 1.051 RESID 12 (E): CB 31.255 31.255 29.680 1.575 RESID 13 (V): N 117.224 117.224 118.153 -0.929 RESID 13 (V): HA 3.746 3.746 3.645 0.101 RESID 13 (V): CA 65.046 65.046 66.004 -0.958 RESID 13 (V): CB 31.218 31.218 31.347 -0.129 RESID 13 (V): H 7.040 7.040 8.393 -1.353 RESID 14 (C): HA 4.085 4.085 4.150 -0.065 RESID 14 (C): CA 61.445 61.445 61.766 -0.321 RESID 14 (C): CB 41.219 41.219 25.660 15.559 RESID 15 (K): HA 4.059 4.059 4.003 0.056 RESID 15 (K): CA 57.571 57.571 60.364 -2.793 RESID 15 (K): CB 32.250 32.250 32.141 0.109 RESID 16 (E): HA 4.331 4.331 4.131 0.200 RESID 16 (E): CA 59.174 59.174 59.411 -0.237 RESID 16 (E): CB 29.406 29.406 29.490 -0.084 RESID 16 (E): H 8.098 8.098 7.868 0.230 RESID 17 (F): N 120.745 120.745 121.184 -0.439 RESID 17 (F): HA 4.315 4.315 4.450 -0.135 RESID 17 (F): CA 62.514 62.514 62.021 0.493 RESID 17 (F): CB 40.513 40.513 39.279 1.234 RESID 17 (F): H 9.126 9.126 7.922 1.204 RESID 18 (L): N 115.787 115.787 119.451 -3.664 RESID 18 (L): HA 4.143 4.143 3.942 0.201 RESID 18 (L): CA 57.877 57.877 58.527 -0.650 RESID 18 (L): CB 40.952 40.952 41.557 -0.605 RESID 18 (L): H 8.505 8.505 8.645 -0.140 RESID 19 (N): N 117.635 117.635 117.152 0.483 RESID 19 (N): HA 4.876 4.876 4.361 0.515 RESID 19 (N): CA 56.474 56.474 56.782 -0.308 RESID 19 (N): CB 38.328 38.328 38.898 -0.570 RESID 19 (N): H 8.405 8.405 8.749 -0.344 RESID 20 (R): N 122.851 122.851 119.511 3.340 RESID 20 (R): HA 4.117 4.117 4.032 0.085 RESID 20 (R): CA 60.289 60.289 59.542 0.747 RESID 20 (R): CB 30.455 30.455 30.123 0.332 RESID 20 (R): H 8.325 8.325 8.043 0.282 RESID 21 (F): N 121.774 121.774 121.775 -0.001 RESID 21 (F): HA 3.280 3.280 2.873 0.407 RESID 21 (F): CA 59.011 59.011 60.616 -1.605 RESID 21 (F): CB 38.011 38.011 38.189 -0.178 RESID 21 (F): H 8.438 8.438 8.389 0.049 RESID 22 (Y): N 119.937 119.937 120.711 -0.774 RESID 22 (Y): HA 3.789 3.789 3.685 0.104 RESID 22 (Y): CA 61.652 61.652 62.346 -0.695 RESID 22 (Y): CB 38.274 38.274 38.413 -0.140 RESID 22 (Y): H 8.708 8.708 8.531 0.177 RESID 23 (K): N 116.431 116.431 116.961 -0.530 RESID 23 (K): HA 3.859 3.859 3.950 -0.091 RESID 23 (K): CA 59.143 59.143 58.661 0.482 RESID 23 (K): CB 32.217 32.217 31.373 0.844 RESID 23 (K): H 7.928 7.928 8.437 -0.509 RESID 24 (S): N 113.888 113.888 117.746 -3.858 RESID 24 (S): HA 4.325 4.325 4.151 0.174 RESID 24 (S): CA 61.016 61.016 62.126 -1.110 RESID 24 (S): CB 62.837 62.837 62.795 0.042 RESID 24 (S): H 7.665 7.665 7.992 -0.327 RESID 25 (L): N 119.663 119.663 122.714 -3.051 RESID 25 (L): HA 3.679 3.679 3.806 -0.127 RESID 25 (L): CA 57.505 57.505 58.267 -0.762 RESID 25 (L): CB 41.902 41.902 41.046 0.856 RESID 25 (L): H 7.573 7.573 8.029 -0.456 RESID 26 (I): N 119.781 119.781 118.345 1.436 RESID 26 (I): HA 3.856 3.856 3.590 0.266 RESID 26 (I): CA 63.549 63.549 63.663 -0.114 RESID 26 (I): CB 37.305 37.305 36.234 1.071 RESID 26 (I): H 8.094 8.094 7.426 0.668 RESID 27 (D): N 122.421 122.421 120.477 1.944 RESID 27 (D): HA 4.376 4.376 4.364 0.012 RESID 27 (D): CA 57.020 57.020 56.789 0.231 RESID 27 (D): CB 40.080 40.080 41.217 -1.137 RESID 27 (D): H 9.091 9.091 8.097 0.994 RESID 28 (R): N 115.349 115.349 117.718 -2.369 RESID 28 (R): HA 4.305 4.305 4.180 0.125 RESID 28 (R): CA 56.498 56.498 56.728 -0.230 RESID 28 (R): CB 31.613 31.613 30.664 0.949 RESID 28 (R): H 7.587 7.587 8.331 -0.744 RESID 29 (G): N 109.999 109.999 107.731 2.268 RESID 29 (G): CA 46.661 46.661 45.155 1.506 RESID 29 (G): H 7.909 7.909 7.753 0.156 RESID 30 (V): N 118.740 118.740 120.316 -1.576 RESID 30 (V): HA 3.759 3.759 4.397 -0.638 RESID 30 (V): CA 62.470 62.470 61.095 1.375 RESID 30 (V): CB 32.326 32.326 32.331 -0.005 RESID 30 (V): H 7.701 7.701 8.069 -0.368 RESID 31 (N): N 123.250 123.250 124.648 -1.398 RESID 31 (N): HA 4.713 4.713 4.715 -0.002 RESID 31 (N): CA 53.488 53.488 52.657 0.831 RESID 31 (N): CB 39.211 39.211 40.283 -1.072 RESID 31 (N): H 8.498 8.498 8.143 0.355 RESID 32 (F): N 126.076 126.076 114.716 11.360 RESID 32 (F): HA 4.138 4.138 4.268 -0.130 RESID 32 (F): CA 58.647 58.647 59.123 -0.476 RESID 32 (F): CB 36.779 36.779 37.632 -0.853 RESID 32 (F): H 8.783 8.783 8.114 0.669 RESID 33 (S): N 115.958 115.958 113.755 2.203 RESID 33 (S): HA 4.736 4.736 4.740 -0.004 RESID 33 (S): CA 56.745 56.745 57.389 -0.644 RESID 33 (S): CB 64.899 64.899 64.269 0.630 RESID 33 (S): H 7.699 7.699 7.768 -0.069 RESID 34 (L): N 124.359 124.359 127.168 -2.809 RESID 34 (L): HA 3.853 3.853 4.019 -0.166 RESID 34 (L): CA 59.671 59.671 58.345 1.326 RESID 34 (L): CB 41.546 41.546 41.728 -0.182 RESID 34 (L): H 8.935 8.935 8.828 0.107 RESID 35 (D): N 115.345 115.345 116.769 -1.424 RESID 35 (D): HA 4.378 4.378 4.664 -0.286 RESID 35 (D): CA 56.858 56.858 57.320 -0.462 RESID 35 (D): CB 40.160 40.160 40.215 -0.055 RESID 35 (D): H 8.575 8.575 8.643 -0.068 RESID 36 (T): N 116.789 116.789 116.697 0.092 RESID 36 (T): HA 4.015 4.015 4.206 -0.191 RESID 36 (T): CA 66.069 66.069 66.224 -0.155 RESID 36 (T): CB 68.780 68.780 68.796 -0.016 RESID 36 (T): H 7.593 7.593 7.436 0.157 RESID 37 (I): N 120.685 120.685 121.297 -0.612 RESID 37 (I): HA 3.369 3.369 3.831 -0.462 RESID 37 (I): CA 65.800 65.800 62.824 2.976 RESID 37 (I): CB 37.091 37.091 36.113 0.978 RESID 37 (I): H 8.436 8.436 8.373 0.063 RESID 38 (E): N 118.792 118.792 118.046 0.746 RESID 38 (E): HA 3.678 3.678 4.075 -0.397 RESID 38 (E): CA 61.060 61.060 59.062 1.998 RESID 38 (E): CB 29.871 29.871 29.260 0.611 RESID 38 (E): H 8.122 8.122 8.048 0.074 RESID 39 (K): N 116.986 116.986 119.462 -2.476 RESID 39 (K): HA 3.961 3.961 4.289 -0.328 RESID 39 (K): CA 59.746 59.746 58.482 1.264 RESID 39 (K): CB 32.310 32.310 32.819 -0.509 RESID 39 (K): H 7.586 7.586 7.465 0.121 RESID 40 (E): N 117.892 117.892 120.218 -2.326 RESID 40 (E): HA 4.205 4.205 4.310 -0.105 RESID 40 (E): CA 58.359 58.359 58.367 -0.008 RESID 40 (E): CB 28.579 28.579 29.412 -0.833 RESID 40 (E): H 8.690 8.690 8.120 0.570 RESID 41 (L): N 125.830 125.830 120.701 5.129 RESID 41 (L): HA 3.547 3.547 3.888 -0.341 RESID 41 (L): CA 57.828 57.828 58.098 -0.270 RESID 41 (L): CB 40.338 40.338 41.830 -1.492 RESID 41 (L): H 8.978 8.978 8.575 0.403 RESID 42 (I): N 119.900 119.900 120.079 -0.179 RESID 42 (I): HA 3.584 3.584 3.949 -0.365 RESID 42 (I): CA 65.832 65.832 64.823 1.009 RESID 42 (I): CB 37.790 37.790 38.117 -0.327 RESID 42 (I): H 7.884 7.884 7.634 0.250 RESID 43 (S): N 114.071 114.071 116.956 -2.885 RESID 43 (S): HA 4.277 4.277 4.147 0.130 RESID 43 (S): CA 61.598 61.598 61.906 -0.308 RESID 43 (S): CB 62.767 62.767 63.208 -0.441 RESID 43 (S): H 7.791 7.791 8.318 -0.527 RESID 44 (F): N 125.036 125.036 122.167 2.869 RESID 44 (F): HA 4.329 4.329 4.504 -0.175 RESID 44 (F): CA 61.257 61.257 61.268 -0.011 RESID 44 (F): CB 40.631 40.631 40.002 0.629 RESID 44 (F): H 9.060 9.060 8.680 0.380 RESID 45 (C): N 112.824 112.824 119.326 -6.502 RESID 45 (C): HA 4.606 4.606 4.904 -0.298 RESID 45 (C): CA 59.236 59.236 60.289 -1.053 RESID 45 (C): CB 42.623 42.623 26.106 16.517 RESID 45 (C): H 8.254 8.254 8.365 -0.111 RESID 46 (L): N 123.875 123.875 121.728 2.147 RESID 46 (L): HA 4.175 4.175 4.387 -0.212 RESID 46 (L): CA 58.151 58.151 57.191 0.959 RESID 46 (L): CB 42.252 42.252 42.480 -0.228 RESID 46 (L): H 7.776 7.776 7.965 -0.189 RESID 47 (D): N 116.880 116.880 119.828 -2.948 RESID 47 (D): HA 4.910 4.910 4.641 0.269 RESID 47 (D): CA 53.585 53.585 54.563 -0.978 RESID 47 (D): CB 40.375 40.375 39.827 0.548 RESID 47 (D): H 7.852 7.852 7.954 -0.102 RESID 48 (T): N 108.053 108.053 113.984 -5.931 RESID 48 (T): HA 4.461 4.461 4.409 0.052 RESID 48 (T): CA 60.844 60.844 60.598 0.246 RESID 48 (T): CB 73.395 73.395 70.797 2.598 RESID 48 (T): H 7.139 7.139 7.909 -0.770 RESID 49 (K): N 118.308 118.308 119.670 -1.362 RESID 49 (K): HA 4.718 4.718 4.687 0.031 RESID 49 (K): CA 54.044 54.044 54.426 -0.382 RESID 49 (K): CB 36.570 36.570 33.696 2.874 RESID 49 (K): H 8.755 8.755 9.535 -0.780 RESID 50 (G): N 108.996 108.996 110.210 -1.214 RESID 50 (G): CA 46.843 46.843 47.886 -1.043 RESID 50 (G): H 8.866 8.866 8.664 0.202 RESID 51 (K): N 126.155 126.155 121.588 4.567 RESID 51 (K): HA 3.970 3.970 4.042 -0.072 RESID 51 (K): CA 58.110 58.110 58.903 -0.793 RESID 51 (K): CB 32.619 32.619 32.025 0.594 RESID 51 (K): H 9.254 9.254 8.705 0.549 RESID 52 (E): N 116.496 116.496 119.260 -2.764 RESID 52 (E): HA 3.523 3.523 4.150 -0.627 RESID 52 (E): CA 59.390 59.390 58.927 0.463 RESID 52 (E): CB 28.686 28.686 29.719 -1.033 RESID 52 (E): H 8.223 8.223 8.036 0.187 RESID 53 (N): N 119.000 119.000 119.621 -0.621 RESID 53 (N): HA 4.384 4.384 4.826 -0.442 RESID 53 (N): CA 56.978 56.978 55.891 1.087 RESID 53 (N): CB 39.446 39.446 38.725 0.721 RESID 53 (N): H 6.840 6.840 8.797 -1.957 RESID 54 (R): N 118.480 118.480 119.403 -0.923 RESID 54 (R): HA 3.769 3.769 4.405 -0.636 RESID 54 (R): CA 57.397 57.397 57.771 -0.374 RESID 54 (R): CB 28.740 28.740 29.973 -1.233 RESID 54 (R): H 7.456 7.456 8.281 -0.825 RESID 55 (L): N 118.688 118.688 121.670 -2.982 RESID 55 (L): HA 3.808 3.808 4.239 -0.431 RESID 55 (L): CA 58.459 58.459 57.678 0.781 RESID 55 (L): CB 40.120 40.120 41.577 -1.457 RESID 55 (L): H 7.843 7.843 7.886 -0.043 RESID 56 (C): N 115.905 115.905 118.588 -2.683 RESID 56 (C): HA 3.873 3.873 3.855 0.018 RESID 56 (C): CA 63.037 63.037 62.569 0.468 RESID 56 (C): CB 41.905 41.905 25.351 16.554 RESID 56 (C): H 7.752 7.752 7.953 -0.201 RESID 57 (Y): N 121.810 121.810 116.859 4.951 RESID 57 (Y): HA 4.143 4.143 4.392 -0.249 RESID 57 (Y): CA 61.315 61.315 60.696 0.619 RESID 57 (Y): CB 37.054 37.054 37.414 -0.360 RESID 57 (Y): H 7.911 7.911 8.038 -0.127 RESID 58 (Y): N 121.916 121.916 117.640 4.276 RESID 58 (Y): HA 4.375 4.375 4.245 0.130 RESID 58 (Y): CA 59.009 59.009 60.802 -1.793 RESID 58 (Y): CB 38.024 38.024 38.893 -0.869 RESID 58 (Y): H 8.334 8.334 7.449 0.885 RESID 59 (L): N 114.461 114.461 115.217 -0.756 RESID 59 (L): HA 4.120 4.120 4.015 0.105 RESID 59 (L): CA 55.229 55.229 55.917 -0.688 RESID 59 (L): CB 42.045 42.045 41.993 0.052 RESID 59 (L): H 8.079 8.079 8.363 -0.284 RESID 60 (G): N 102.559 102.559 104.032 -1.473 RESID 60 (G): CA 45.572 45.572 45.042 0.530 RESID 60 (G): H 7.562 7.562 7.694 -0.132 RESID 61 (A): N 120.327 120.327 121.276 -0.949 RESID 61 (A): HA 4.401 4.401 4.389 0.012 RESID 61 (A): CA 51.265 51.265 51.595 -0.330 RESID 61 (A): CB 20.337 20.337 19.551 0.786 RESID 61 (A): H 7.995 7.995 8.017 -0.022 RESID 62 (T): N 106.895 106.895 110.451 -3.556 RESID 62 (T): HA 4.518 4.518 4.508 0.010 RESID 62 (T): CA 59.982 59.982 59.901 0.081 RESID 62 (T): CB 70.540 70.540 71.303 -0.763 RESID 62 (T): H 7.156 7.156 7.384 -0.228 RESID 63 (K): N 121.251 121.251 124.439 -3.188 RESID 63 (K): HA 4.097 4.097 4.158 -0.061 RESID 63 (K): CA 58.272 58.272 58.437 -0.165 RESID 63 (K): CB 32.155 32.155 32.304 -0.149 RESID 63 (K): H 8.626 8.626 8.590 0.036 RESID 64 (D): N 116.607 116.607 115.393 1.214 RESID 64 (D): HA 4.557 4.557 4.548 0.009 RESID 64 (D): CA 53.902 53.902 54.905 -1.003 RESID 64 (D): CB 40.106 40.106 41.164 -1.058 RESID 64 (D): H 8.441 8.441 7.761 0.680 RESID 65 (A): N 122.486 122.486 120.928 1.558 RESID 65 (A): HA 4.085 4.085 4.636 -0.551 RESID 65 (A): CA 52.549 52.549 51.041 1.508 RESID 65 (A): CB 19.557 19.557 20.731 -1.174 RESID 65 (A): H 7.368 7.368 7.296 0.072 RESID 66 (A): N 124.171 124.171 121.863 2.308 RESID 66 (A): HA 4.444 4.444 4.182 0.262 RESID 66 (A): CA 52.471 52.471 53.022 -0.551 RESID 66 (A): CB 19.265 19.265 18.040 1.225 RESID 66 (A): H 8.300 8.300 8.554 -0.254 RESID 67 (T): N 111.638 111.638 120.017 -8.379 RESID 67 (T): HA 4.496 4.496 4.212 0.284 RESID 67 (T): CA 60.881 60.881 64.939 -4.058 RESID 67 (T): CB 70.199 70.199 69.068 1.131 RESID 67 (T): H 7.730 7.730 8.233 -0.503 RESID 68 (K): N 121.732 121.732 121.617 0.115 RESID 68 (K): HA 4.536 4.536 4.153 0.383 RESID 68 (K): CA 56.562 56.562 58.710 -2.148 RESID 68 (K): CB 33.099 33.099 32.296 0.803 RESID 68 (K): H 8.502 8.502 8.117 0.385 RESID 69 (I): HA 4.339 4.339 3.812 0.527 RESID 69 (I): CA 61.706 61.706 63.187 -1.481 RESID 69 (I): CB 37.800 37.800 37.684 0.116 RESID 70 (L): HA 4.131 4.131 3.972 0.159 RESID 70 (L): CA 58.616 58.616 58.059 0.558 RESID 70 (L): CB 41.738 41.738 41.713 0.025 RESID 71 (S): HA 4.817 4.817 4.201 0.616 RESID 71 (S): CA 60.667 60.667 61.479 -0.812 RESID 71 (S): CB 62.646 62.646 62.937 -0.291 RESID 72 (E): HA 4.264 4.264 4.193 0.071 RESID 72 (E): CA 56.629 56.629 58.719 -2.090 RESID 72 (E): CB 28.247 28.247 29.617 -1.370 RESID 73 (V): N 114.786 114.786 116.765 -1.979 RESID 73 (V): HA 4.102 4.102 4.058 0.044 RESID 73 (V): CA 63.741 63.741 65.120 -1.379 RESID 73 (V): CB 33.265 33.265 32.240 1.024 RESID 73 (V): H 7.812 7.812 7.905 -0.093 RESID 74 (T): HA 3.767 3.767 3.991 -0.224 RESID 74 (T): CA 65.584 65.584 66.358 -0.774 RESID 74 (T): CB 67.470 67.470 68.423 -0.953 RESID 75 (R): HA 4.246 4.246 4.168 0.078 RESID 75 (R): CA 61.383 61.383 60.191 1.192 RESID 75 (R): CB 28.620 28.620 28.046 0.574 RESID 76 (P): HA 4.485 4.485 4.301 0.184 RESID 76 (P): CA 65.697 65.697 65.383 0.314 RESID 76 (P): CB 30.895 30.895 31.530 -0.635 RESID 77 (M): N 117.583 117.583 114.901 2.682 RESID 77 (M): HA 4.684 4.684 4.352 0.332 RESID 77 (M): CA 59.347 59.347 56.292 3.055 RESID 77 (M): CB 32.996 32.996 31.192 1.804 RESID 77 (M): H 7.685 7.685 8.610 -0.925 RESID 78 (S): N 114.578 114.578 113.798 0.780 RESID 78 (S): HA 4.226 4.226 4.124 0.102 RESID 78 (S): CA 61.922 61.922 59.840 2.082 RESID 78 (S): CB 62.406 62.406 63.763 -1.357 RESID 78 (S): H 8.285 8.285 7.687 0.598 RESID 79 (V): N 111.248 111.248 118.501 -7.253 RESID 79 (V): HA 4.751 4.751 3.704 1.047 RESID 79 (V): CA 60.126 60.126 59.060 1.066 RESID 79 (V): CB 30.346 30.346 35.382 -5.035 RESID 79 (V): H 7.004 7.004 7.366 -0.362 RESID 80 (H): N 116.703 116.703 122.201 -5.498 RESID 80 (H): HA 4.116 4.116 4.357 -0.241 RESID 80 (H): CA 56.826 56.826 56.924 -0.098 RESID 80 (H): CB 25.889 25.889 29.659 -3.770 RESID 80 (H): H 8.289 8.289 8.619 -0.330 RESID 81 (M): N 120.978 120.978 124.313 -3.335 RESID 81 (M): HA 4.512 4.512 4.904 -0.392 RESID 81 (M): CA 55.007 55.007 52.474 2.533 RESID 81 (M): CB 33.265 33.265 34.257 -0.992 RESID 81 (M): H 8.006 8.006 8.622 -0.616 RESID 82 (P): HA 4.341 4.341 4.209 0.132 RESID 82 (P): CA 63.236 63.236 64.696 -1.460 RESID 82 (P): CB 32.663 32.663 30.583 2.080 RESID 83 (A): N 126.545 126.545 120.530 6.015 RESID 83 (A): HA 3.946 3.946 3.908 0.038 RESID 83 (A): CA 55.973 55.973 54.937 1.036 RESID 83 (A): CB 19.475 19.475 18.437 1.038 RESID 83 (A): H 9.196 9.196 8.049 1.147 RESID 84 (M): N 114.734 114.734 117.188 -2.454 RESID 84 (M): HA 4.024 4.024 4.268 -0.244 RESID 84 (M): CA 58.812 58.812 58.310 0.501 RESID 84 (M): CB 32.242 32.242 32.007 0.235 RESID 84 (M): H 9.289 9.289 8.079 1.210 RESID 85 (K): N 116.490 116.490 119.309 -2.819 RESID 85 (K): HA 4.174 4.174 4.245 -0.071 RESID 85 (K): CA 58.116 58.116 58.606 -0.490 RESID 85 (K): CB 31.793 31.793 31.821 -0.028 RESID 85 (K): H 6.997 6.997 8.591 -1.593 RESID 86 (I): N 120.561 120.561 121.641 -1.080 RESID 86 (I): HA 3.615 3.615 3.643 -0.028 RESID 86 (I): CA 66.278 66.278 65.419 0.859 RESID 86 (I): CB 37.520 37.520 37.775 -0.255 RESID 86 (I): H 7.875 7.875 7.443 0.432 RESID 87 (C): N 117.323 117.323 117.493 -0.170 RESID 87 (C): HA 4.076 4.076 4.131 -0.055 RESID 87 (C): CA 61.060 61.060 61.582 -0.522 RESID 87 (C): CB 42.733 42.733 25.406 17.327 RESID 87 (C): H 8.643 8.643 7.834 0.809 RESID 88 (E): N 118.070 118.070 121.106 -3.036 RESID 88 (E): HA 3.948 3.948 4.127 -0.179 RESID 88 (E): CA 59.763 59.763 58.690 1.073 RESID 88 (E): CB 29.764 29.764 29.413 0.351 RESID 88 (E): H 8.045 8.045 7.612 0.433 RESID 89 (K): N 119.719 119.719 120.311 -0.592 RESID 89 (K): HA 4.138 4.138 4.075 0.063 RESID 89 (K): CA 59.130 59.130 59.080 0.050 RESID 89 (K): CB 31.703 31.703 32.193 -0.490 RESID 89 (K): H 7.530 7.530 8.253 -0.723 RESID 90 (L): N 119.550 119.550 119.993 -0.443 RESID 90 (L): HA 3.965 3.965 4.050 -0.085 RESID 90 (L): CA 57.343 57.343 56.985 0.358 RESID 90 (L): CB 40.991 40.991 41.481 -0.490 RESID 90 (L): H 8.422 8.422 8.042 0.380 RESID 91 (K): N 119.180 119.180 118.960 0.220 RESID 91 (K): HA 3.862 3.862 4.201 -0.339 RESID 91 (K): CA 58.605 58.605 58.947 -0.342 RESID 91 (K): CB 32.477 32.477 32.047 0.430 RESID 91 (K): H 8.218 8.218 7.932 0.286 RESID 92 (K): N 113.632 113.632 119.697 -6.065 RESID 92 (K): HA 4.053 4.053 4.154 -0.101 RESID 92 (K): CA 57.558 57.558 58.304 -0.746 RESID 92 (K): CB 31.934 31.934 32.147 -0.213 RESID 92 (K): H 6.984 6.984 7.464 -0.480 RESID 93 (L): N 119.104 119.104 118.462 0.642 RESID 93 (L): HA 4.290 4.290 4.313 -0.023 RESID 93 (L): CA 56.104 56.104 55.834 0.270 RESID 93 (L): CB 42.102 42.102 43.218 -1.116 RESID 93 (L): H 7.456 7.456 7.534 -0.078 RESID 94 (D): N 116.790 116.790 116.340 0.450 RESID 94 (D): HA 4.556 4.556 4.773 -0.217 RESID 94 (D): CA 54.366 54.366 53.510 0.856 RESID 94 (D): CB 41.173 41.173 42.763 -1.590 RESID 94 (D): H 7.911 7.911 8.138 -0.227 RESID 95 (S): N 122.399 122.399 119.310 3.089 RESID 95 (S): HA 4.186 4.186 4.331 -0.145 RESID 95 (S): CA 61.472 61.472 60.375 1.097 RESID 95 (S): CB 62.568 62.568 63.321 -0.753 RESID 95 (S): H 8.894 8.894 8.676 0.218 RESID 96 (Q): N 120.800 120.800 121.227 -0.427 RESID 96 (Q): HA 3.862 3.862 4.099 -0.237 RESID 96 (Q): CA 58.151 58.151 58.547 -0.396 RESID 96 (Q): CB 28.417 28.417 28.673 -0.256 RESID 96 (Q): H 8.610 8.610 8.807 -0.197 RESID 97 (I): N 117.387 117.387 118.804 -1.417 RESID 97 (I): HA 3.399 3.399 3.581 -0.182 RESID 97 (I): CA 65.831 65.831 63.841 1.990 RESID 97 (I): CB 38.274 38.274 37.679 0.595 RESID 97 (I): H 7.470 7.470 7.821 -0.351 RESID 98 (C): N 113.485 113.485 117.217 -3.732 RESID 98 (C): HA 5.071 5.071 4.333 0.738 RESID 98 (C): CA 61.973 61.973 59.366 2.607 RESID 98 (C): CB 48.586 48.586 26.939 21.647 RESID 98 (C): H 7.410 7.410 7.572 -0.162 RESID 99 (E): N 119.123 119.123 119.841 -0.718 RESID 99 (E): HA 4.323 4.323 4.240 0.083 RESID 99 (E): CA 56.726 56.726 57.556 -0.830 RESID 99 (E): CB 29.979 29.979 29.902 0.077 RESID 99 (E): H 7.308 7.308 7.376 -0.068 RESID 100 (L): N 115.771 115.771 114.879 0.892 RESID 100 (L): HA 4.297 4.297 3.679 0.618 RESID 100 (L): CA 55.682 55.682 57.135 -1.452 RESID 100 (L): CB 42.961 42.961 41.287 1.674 RESID 100 (L): H 6.496 6.496 8.292 -1.796 RESID 101 (K): N 125.672 125.672 113.582 12.090 RESID 101 (K): HA 4.594 4.594 4.018 0.576 RESID 101 (K): CA 55.350 55.350 57.088 -1.738 RESID 101 (K): CB 35.723 35.723 31.378 4.345 RESID 101 (K): H 8.575 8.575 7.964 0.611 RESID 102 (Y): N 120.395 120.395 121.815 -1.420 RESID 102 (Y): HA 4.382 4.382 4.219 0.163 RESID 102 (Y): CA 60.024 60.024 61.656 -1.632 RESID 102 (Y): CB 38.328 38.328 38.842 -0.514 RESID 102 (Y): H 8.756 8.756 9.196 -0.440 RESID 103 (E): N 121.550 121.550 115.894 5.656 RESID 103 (E): HA 4.392 4.392 4.382 0.010 RESID 103 (E): CA 56.327 56.327 56.125 0.202 RESID 103 (E): CB 30.302 30.302 31.061 -0.759 RESID 103 (E): H 8.835 8.835 8.288 0.547 RESID 104 (K): N 122.957 122.957 118.782 4.175 RESID 104 (K): HA 4.461 4.461 4.002 0.459 RESID 104 (K): CA 56.274 56.274 57.014 -0.740 RESID 104 (K): CB 33.047 33.047 31.287 1.760 RESID 104 (K): H 8.490 8.490 8.421 0.069 N HA C CA CB H RESID 3 (A): 3.709 -0.020 ----- 0.372 -1.396 0.083 RESID 4 (G): 0.952 ----- ----- -0.143 ----- -0.017 RESID 5 (G): 0.030 ----- ----- -0.098 ----- -0.492 RESID 6 (R): 2.814 0.662 ----- -2.402 1.079 -0.151 RESID 7 (P): ----- -0.220 ----- 1.647 0.352 ----- RESID 8 (G): 1.539 ----- ----- 0.082 ----- 0.585 RESID 9 (A): 2.533 -0.045 ----- -0.702 0.089 0.744 RESID 10 (D): 0.349 -0.082 ----- 0.234 -0.847 -0.189 RESID 11 (C): ----- 0.205 ----- -5.130 14.971 ----- RESID 12 (E): ----- 0.001 ----- 1.051 1.575 ----- RESID 13 (V): -0.929 0.101 ----- -0.958 -0.129 -1.353 RESID 14 (C): ----- -0.065 ----- -0.321 15.559 ----- RESID 15 (K): ----- 0.056 ----- -2.793 0.109 ----- RESID 16 (E): ----- 0.200 ----- -0.237 -0.084 0.230 RESID 17 (F): -0.439 -0.135 ----- 0.493 1.234 1.204 RESID 18 (L): -3.664 0.201 ----- -0.650 -0.605 -0.140 RESID 19 (N): 0.483 0.515 ----- -0.308 -0.570 -0.344 RESID 20 (R): 3.340 0.085 ----- 0.747 0.332 0.282 RESID 21 (F): -0.001 0.407 ----- -1.605 -0.178 0.049 RESID 22 (Y): -0.774 0.104 ----- -0.695 -0.140 0.177 RESID 23 (K): -0.530 -0.091 ----- 0.482 0.844 -0.509 RESID 24 (S): -3.858 0.174 ----- -1.110 0.042 -0.327 RESID 25 (L): -3.051 -0.127 ----- -0.762 0.856 -0.456 RESID 26 (I): 1.436 0.266 ----- -0.114 1.071 0.668 RESID 27 (D): 1.944 0.012 ----- 0.231 -1.137 0.994 RESID 28 (R): -2.369 0.125 ----- -0.230 0.949 -0.744 RESID 29 (G): 2.268 ----- ----- 1.506 ----- 0.156 RESID 30 (V): -1.576 -0.638 ----- 1.375 -0.005 -0.368 RESID 31 (N): -1.398 -0.002 ----- 0.831 -1.072 0.355 RESID 32 (F): 11.360 -0.130 ----- -0.476 -0.853 0.669 RESID 33 (S): 2.203 -0.004 ----- -0.644 0.630 -0.069 RESID 34 (L): -2.809 -0.166 ----- 1.326 -0.182 0.107 RESID 35 (D): -1.424 -0.286 ----- -0.462 -0.055 -0.068 RESID 36 (T): 0.092 -0.191 ----- -0.155 -0.016 0.157 RESID 37 (I): -0.612 -0.462 ----- 2.976 0.978 0.063 RESID 38 (E): 0.746 -0.397 ----- 1.998 0.611 0.074 RESID 39 (K): -2.476 -0.328 ----- 1.264 -0.509 0.121 RESID 40 (E): -2.326 -0.105 ----- -0.008 -0.833 0.570 RESID 41 (L): 5.129 -0.341 ----- -0.270 -1.492 0.403 RESID 42 (I): -0.179 -0.365 ----- 1.009 -0.327 0.250 RESID 43 (S): -2.885 0.130 ----- -0.308 -0.441 -0.527 RESID 44 (F): 2.869 -0.175 ----- -0.011 0.629 0.380 RESID 45 (C): -6.502 -0.298 ----- -1.053 16.517 -0.111 RESID 46 (L): 2.147 -0.212 ----- 0.959 -0.228 -0.189 RESID 47 (D): -2.948 0.269 ----- -0.978 0.548 -0.102 RESID 48 (T): -5.931 0.052 ----- 0.246 2.598 -0.770 RESID 49 (K): -1.362 0.031 ----- -0.382 2.874 -0.780 RESID 50 (G): -1.214 ----- ----- -1.043 ----- 0.202 RESID 51 (K): 4.567 -0.072 ----- -0.793 0.594 0.549 RESID 52 (E): -2.764 -0.627 ----- 0.463 -1.033 0.187 RESID 53 (N): -0.621 -0.442 ----- 1.087 0.721 -1.957 RESID 54 (R): -0.923 -0.636 ----- -0.374 -1.233 -0.825 RESID 55 (L): -2.982 -0.431 ----- 0.781 -1.457 -0.043 RESID 56 (C): -2.683 0.018 ----- 0.468 16.554 -0.201 RESID 57 (Y): 4.951 -0.249 ----- 0.619 -0.360 -0.127 RESID 58 (Y): 4.276 0.130 ----- -1.793 -0.869 0.885 RESID 59 (L): -0.756 0.105 ----- -0.688 0.052 -0.284 RESID 60 (G): -1.473 ----- ----- 0.530 ----- -0.132 RESID 61 (A): -0.949 0.012 ----- -0.330 0.786 -0.022 RESID 62 (T): -3.556 0.010 ----- 0.081 -0.763 -0.228 RESID 63 (K): -3.188 -0.061 ----- -0.165 -0.149 0.036 RESID 64 (D): 1.214 0.009 ----- -1.003 -1.058 0.680 RESID 65 (A): 1.558 -0.551 ----- 1.508 -1.174 0.072 RESID 66 (A): 2.308 0.262 ----- -0.551 1.225 -0.254 RESID 67 (T): -8.379 0.284 ----- -4.058 1.131 -0.503 RESID 68 (K): 0.115 0.383 ----- -2.148 0.803 0.385 RESID 69 (I): ----- 0.527 ----- -1.481 0.116 ----- RESID 70 (L): ----- 0.159 ----- 0.558 0.025 ----- RESID 71 (S): ----- 0.616 ----- -0.812 -0.291 ----- RESID 72 (E): ----- 0.071 ----- -2.090 -1.370 ----- RESID 73 (V): -1.979 0.044 ----- -1.379 1.024 -0.093 RESID 74 (T): ----- -0.224 ----- -0.774 -0.953 ----- RESID 75 (R): ----- 0.078 ----- 1.192 0.574 ----- RESID 76 (P): ----- 0.184 ----- 0.314 -0.635 ----- RESID 77 (M): 2.682 0.332 ----- 3.055 1.804 -0.925 RESID 78 (S): 0.780 0.102 ----- 2.082 -1.357 0.598 RESID 79 (V): -7.253 1.047 ----- 1.066 -5.035 -0.362 RESID 80 (H): -5.498 -0.241 ----- -0.098 -3.770 -0.330 RESID 81 (M): -3.335 -0.392 ----- 2.533 -0.992 -0.616 RESID 82 (P): ----- 0.132 ----- -1.460 2.080 ----- RESID 83 (A): 6.015 0.038 ----- 1.036 1.038 1.147 RESID 84 (M): -2.454 -0.244 ----- 0.501 0.235 1.210 RESID 85 (K): -2.819 -0.071 ----- -0.490 -0.028 -1.593 RESID 86 (I): -1.080 -0.028 ----- 0.859 -0.255 0.432 RESID 87 (C): -0.170 -0.055 ----- -0.522 17.327 0.809 RESID 88 (E): -3.036 -0.179 ----- 1.073 0.351 0.433 RESID 89 (K): -0.592 0.063 ----- 0.050 -0.490 -0.723 RESID 90 (L): -0.443 -0.085 ----- 0.358 -0.490 0.380 RESID 91 (K): 0.220 -0.339 ----- -0.342 0.430 0.286 RESID 92 (K): -6.065 -0.101 ----- -0.746 -0.213 -0.480 RESID 93 (L): 0.642 -0.023 ----- 0.270 -1.116 -0.078 RESID 94 (D): 0.450 -0.217 ----- 0.856 -1.590 -0.227 RESID 95 (S): 3.089 -0.145 ----- 1.097 -0.753 0.218 RESID 96 (Q): -0.427 -0.237 ----- -0.396 -0.256 -0.197 RESID 97 (I): -1.417 -0.182 ----- 1.990 0.595 -0.351 RESID 98 (C): -3.732 0.738 ----- 2.607 21.647 -0.162 RESID 99 (E): -0.718 0.083 ----- -0.830 0.077 -0.068 RESID 100 (L): 0.892 0.618 ----- -1.452 1.674 -1.796 RESID 101 (K): 12.090 0.576 ----- -1.738 4.345 0.611 RESID 102 (Y): -1.420 0.163 ----- -1.632 -0.514 -0.440 RESID 103 (E): 5.656 0.010 ----- 0.202 -0.759 0.547 RESID 104 (K): 4.175 0.459 ----- -0.740 1.760 0.069 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 89 Average Difference: 0.179 +/- 3.409 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 107 Average Difference: -0.026 +/- 0.303 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: 1.297 ppm Count: 103 Average Difference: 0.072 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 4.448 ppm Count: 97 Average Difference: -1.047 +/- 4.345 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 90 Average Difference: 0.028 +/- 0.587 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 123.005 -1.415 RESID 2 (E): HA 4.294 4.294 4.741 -0.447 RESID 2 (E): CA 56.517 56.517 55.228 1.289 RESID 2 (E): CB 30.151 30.151 33.291 -3.140 RESID 2 (E): H 8.621 8.621 8.465 0.156 RESID 3 (A): N 125.815 125.815 119.874 5.941 RESID 3 (A): HA 4.366 4.366 4.628 -0.262 RESID 3 (A): CA 52.657 52.657 51.522 1.135 RESID 3 (A): CB 18.947 18.947 20.885 -1.938 RESID 3 (A): H 8.598 8.598 8.881 -0.283 RESID 4 (G): N 108.386 108.386 109.536 -1.150 RESID 4 (G): CA 45.137 45.137 47.075 -1.938 RESID 4 (G): H 8.487 8.487 9.295 -0.808 RESID 5 (G): N 108.367 108.367 112.482 -4.115 RESID 5 (G): CA 44.754 44.754 44.874 -0.120 RESID 5 (G): H 8.274 8.274 8.444 -0.170 RESID 6 (R): N 121.577 121.577 121.495 0.082 RESID 6 (R): HA 4.675 4.675 4.478 0.197 RESID 6 (R): CA 53.881 53.881 53.794 0.087 RESID 6 (R): CB 30.135 30.135 30.492 -0.357 RESID 6 (R): H 8.297 8.297 8.032 0.265 RESID 7 (P): HA 4.491 4.491 4.600 -0.109 RESID 7 (P): CA 63.353 63.353 62.473 0.880 RESID 7 (P): CB 32.047 32.047 31.253 0.794 RESID 8 (G): N 109.658 109.658 109.217 0.441 RESID 8 (G): CA 45.088 45.088 46.292 -1.204 RESID 8 (G): H 8.660 8.660 8.200 0.460 RESID 9 (A): N 123.995 123.995 120.715 3.280 RESID 9 (A): HA 4.440 4.440 4.439 0.001 RESID 9 (A): CA 51.797 51.797 52.906 -1.109 RESID 9 (A): CB 19.279 19.279 19.084 0.195 RESID 9 (A): H 8.200 8.200 7.730 0.470 RESID 10 (D): N 119.834 119.834 117.895 1.939 RESID 10 (D): HA 4.657 4.657 4.644 0.013 RESID 10 (D): CA 54.540 54.540 55.084 -0.543 RESID 10 (D): CB 41.506 41.506 42.603 -1.097 RESID 10 (D): H 8.290 8.290 8.417 -0.127 RESID 11 (C): HA 4.630 4.630 4.426 0.204 RESID 11 (C): CA 54.758 54.758 60.719 -5.961 RESID 11 (C): CB 40.460 40.460 27.522 12.938 RESID 12 (E): HA 3.964 3.964 4.243 -0.279 RESID 12 (E): CA 61.377 61.377 59.262 2.115 RESID 12 (E): CB 31.255 31.255 30.313 0.942 RESID 13 (V): N 117.224 117.224 119.684 -2.460 RESID 13 (V): HA 3.746 3.746 3.823 -0.077 RESID 13 (V): CA 65.046 65.046 66.549 -1.503 RESID 13 (V): CB 31.218 31.218 30.943 0.275 RESID 13 (V): H 7.040 7.040 7.786 -0.746 RESID 14 (C): HA 4.085 4.085 4.182 -0.097 RESID 14 (C): CA 61.445 61.445 62.459 -1.014 RESID 14 (C): CB 41.219 41.219 25.874 15.345 RESID 15 (K): HA 4.059 4.059 3.995 0.064 RESID 15 (K): CA 57.571 57.571 59.328 -1.757 RESID 15 (K): CB 32.250 32.250 31.807 0.443 RESID 16 (E): HA 4.331 4.331 4.161 0.170 RESID 16 (E): CA 59.174 59.174 59.252 -0.078 RESID 16 (E): CB 29.406 29.406 29.302 0.104 RESID 16 (E): H 8.098 8.098 8.078 0.020 RESID 17 (F): N 120.745 120.745 122.454 -1.709 RESID 17 (F): HA 4.315 4.315 4.322 -0.007 RESID 17 (F): CA 62.514 62.514 61.786 0.728 RESID 17 (F): CB 40.513 40.513 39.132 1.381 RESID 17 (F): H 9.126 9.126 7.952 1.174 RESID 18 (L): N 115.787 115.787 118.584 -2.797 RESID 18 (L): HA 4.143 4.143 3.653 0.490 RESID 18 (L): CA 57.877 57.877 58.044 -0.167 RESID 18 (L): CB 40.952 40.952 41.316 -0.364 RESID 18 (L): H 8.505 8.505 8.215 0.290 RESID 19 (N): N 117.635 117.635 117.749 -0.114 RESID 19 (N): HA 4.876 4.876 4.362 0.514 RESID 19 (N): CA 56.474 56.474 56.900 -0.426 RESID 19 (N): CB 38.328 38.328 38.823 -0.495 RESID 19 (N): H 8.405 8.405 8.241 0.164 RESID 20 (R): N 122.851 122.851 119.719 3.132 RESID 20 (R): HA 4.117 4.117 4.001 0.116 RESID 20 (R): CA 60.289 60.289 59.396 0.893 RESID 20 (R): CB 30.455 30.455 29.871 0.584 RESID 20 (R): H 8.325 8.325 7.776 0.549 RESID 21 (F): N 121.774 121.774 120.929 0.845 RESID 21 (F): HA 3.280 3.280 3.270 0.010 RESID 21 (F): CA 59.011 59.011 61.061 -2.050 RESID 21 (F): CB 38.011 38.011 38.114 -0.103 RESID 21 (F): H 8.438 8.438 7.886 0.552 RESID 22 (Y): N 119.937 119.937 120.407 -0.470 RESID 22 (Y): HA 3.789 3.789 3.790 -0.001 RESID 22 (Y): CA 61.652 61.652 62.122 -0.470 RESID 22 (Y): CB 38.274 38.274 38.390 -0.116 RESID 22 (Y): H 8.708 8.708 8.414 0.294 RESID 23 (K): N 116.431 116.431 117.443 -1.012 RESID 23 (K): HA 3.859 3.859 3.885 -0.026 RESID 23 (K): CA 59.143 59.143 58.852 0.291 RESID 23 (K): CB 32.217 32.217 31.511 0.706 RESID 23 (K): H 7.928 7.928 8.210 -0.282 RESID 24 (S): N 113.888 113.888 117.944 -4.056 RESID 24 (S): HA 4.325 4.325 4.170 0.155 RESID 24 (S): CA 61.016 61.016 62.435 -1.419 RESID 24 (S): CB 62.837 62.837 62.897 -0.060 RESID 24 (S): H 7.665 7.665 8.401 -0.736 RESID 25 (L): N 119.663 119.663 122.149 -2.486 RESID 25 (L): HA 3.679 3.679 3.873 -0.194 RESID 25 (L): CA 57.505 57.505 58.033 -0.528 RESID 25 (L): CB 41.902 41.902 41.213 0.689 RESID 25 (L): H 7.573 7.573 7.785 -0.212 RESID 26 (I): N 119.781 119.781 119.709 0.072 RESID 26 (I): HA 3.856 3.856 3.523 0.333 RESID 26 (I): CA 63.549 63.549 63.911 -0.362 RESID 26 (I): CB 37.305 37.305 36.335 0.970 RESID 26 (I): H 8.094 8.094 7.554 0.540 RESID 27 (D): N 122.421 122.421 119.573 2.848 RESID 27 (D): HA 4.376 4.376 4.375 0.001 RESID 27 (D): CA 57.020 57.020 56.884 0.136 RESID 27 (D): CB 40.080 40.080 40.650 -0.570 RESID 27 (D): H 9.091 9.091 8.262 0.829 RESID 28 (R): N 115.349 115.349 117.002 -1.653 RESID 28 (R): HA 4.305 4.305 4.338 -0.033 RESID 28 (R): CA 56.498 56.498 56.430 0.068 RESID 28 (R): CB 31.613 31.613 31.075 0.538 RESID 28 (R): H 7.587 7.587 7.710 -0.123 RESID 29 (G): N 109.999 109.999 107.290 2.709 RESID 29 (G): CA 46.661 46.661 45.196 1.465 RESID 29 (G): H 7.909 7.909 8.007 -0.098 RESID 30 (V): N 118.740 118.740 121.280 -2.540 RESID 30 (V): HA 3.759 3.759 4.085 -0.326 RESID 30 (V): CA 62.470 62.470 62.630 -0.160 RESID 30 (V): CB 32.326 32.326 30.072 2.254 RESID 30 (V): H 7.701 7.701 8.170 -0.469 RESID 31 (N): N 123.250 123.250 124.182 -0.932 RESID 31 (N): HA 4.713 4.713 4.691 0.022 RESID 31 (N): CA 53.488 53.488 53.306 0.182 RESID 31 (N): CB 39.211 39.211 40.185 -0.974 RESID 31 (N): H 8.498 8.498 8.190 0.308 RESID 32 (F): N 126.076 126.076 122.837 3.239 RESID 32 (F): HA 4.138 4.138 4.947 -0.809 RESID 32 (F): CA 58.647 58.647 58.001 0.646 RESID 32 (F): CB 36.779 36.779 38.017 -1.238 RESID 32 (F): H 8.783 8.783 8.513 0.270 RESID 33 (S): N 115.958 115.958 118.075 -2.117 RESID 33 (S): HA 4.736 4.736 4.545 0.191 RESID 33 (S): CA 56.745 56.745 57.256 -0.511 RESID 33 (S): CB 64.899 64.899 65.531 -0.632 RESID 33 (S): H 7.699 7.699 8.543 -0.844 RESID 34 (L): N 124.359 124.359 128.057 -3.698 RESID 34 (L): HA 3.853 3.853 4.005 -0.152 RESID 34 (L): CA 59.671 59.671 58.503 1.168 RESID 34 (L): CB 41.546 41.546 41.491 0.055 RESID 34 (L): H 8.935 8.935 8.753 0.182 RESID 35 (D): N 115.345 115.345 116.471 -1.126 RESID 35 (D): HA 4.378 4.378 4.423 -0.045 RESID 35 (D): CA 56.858 56.858 57.901 -1.043 RESID 35 (D): CB 40.160 40.160 40.489 -0.329 RESID 35 (D): H 8.575 8.575 8.650 -0.075 RESID 36 (T): N 116.789 116.789 117.359 -0.570 RESID 36 (T): HA 4.015 4.015 4.123 -0.108 RESID 36 (T): CA 66.069 66.069 66.558 -0.489 RESID 36 (T): CB 68.780 68.780 69.052 -0.272 RESID 36 (T): H 7.593 7.593 7.189 0.404 RESID 37 (I): N 120.685 120.685 120.888 -0.203 RESID 37 (I): HA 3.369 3.369 3.850 -0.481 RESID 37 (I): CA 65.800 65.800 62.906 2.894 RESID 37 (I): CB 37.091 37.091 35.831 1.260 RESID 37 (I): H 8.436 8.436 8.703 -0.267 RESID 38 (E): N 118.792 118.792 121.466 -2.674 RESID 38 (E): HA 3.678 3.678 3.915 -0.237 RESID 38 (E): CA 61.060 61.060 60.092 0.969 RESID 38 (E): CB 29.871 29.871 29.488 0.383 RESID 38 (E): H 8.122 8.122 8.057 0.065 RESID 39 (K): N 116.986 116.986 118.834 -1.848 RESID 39 (K): HA 3.961 3.961 4.109 -0.148 RESID 39 (K): CA 59.746 59.746 58.906 0.840 RESID 39 (K): CB 32.310 32.310 32.103 0.207 RESID 39 (K): H 7.586 7.586 7.724 -0.138 RESID 40 (E): N 117.892 117.892 120.421 -2.529 RESID 40 (E): HA 4.205 4.205 4.304 -0.099 RESID 40 (E): CA 58.359 58.359 58.854 -0.495 RESID 40 (E): CB 28.579 28.579 29.454 -0.875 RESID 40 (E): H 8.690 8.690 8.488 0.202 RESID 41 (L): N 125.830 125.830 121.605 4.225 RESID 41 (L): HA 3.547 3.547 3.975 -0.428 RESID 41 (L): CA 57.828 57.828 58.487 -0.659 RESID 41 (L): CB 40.338 40.338 41.806 -1.468 RESID 41 (L): H 8.978 8.978 8.526 0.452 RESID 42 (I): N 119.900 119.900 119.987 -0.087 RESID 42 (I): HA 3.584 3.584 3.952 -0.368 RESID 42 (I): CA 65.832 65.832 65.302 0.530 RESID 42 (I): CB 37.790 37.790 37.930 -0.140 RESID 42 (I): H 7.884 7.884 7.894 -0.010 RESID 43 (S): N 114.071 114.071 115.956 -1.885 RESID 43 (S): HA 4.277 4.277 4.215 0.062 RESID 43 (S): CA 61.598 61.598 62.415 -0.817 RESID 43 (S): CB 62.767 62.767 63.130 -0.363 RESID 43 (S): H 7.791 7.791 8.334 -0.543 RESID 44 (F): N 125.036 125.036 122.868 2.168 RESID 44 (F): HA 4.329 4.329 4.384 -0.055 RESID 44 (F): CA 61.257 61.257 62.017 -0.760 RESID 44 (F): CB 40.631 40.631 39.628 1.003 RESID 44 (F): H 9.060 9.060 8.757 0.303 RESID 45 (C): N 112.824 112.824 118.843 -6.019 RESID 45 (C): HA 4.606 4.606 4.389 0.217 RESID 45 (C): CA 59.236 59.236 62.702 -3.466 RESID 45 (C): CB 42.623 42.623 26.090 16.533 RESID 45 (C): H 8.254 8.254 8.946 -0.692 RESID 46 (L): N 123.875 123.875 119.300 4.575 RESID 46 (L): HA 4.175 4.175 4.265 -0.090 RESID 46 (L): CA 58.151 58.151 56.860 1.291 RESID 46 (L): CB 42.252 42.252 41.230 1.022 RESID 46 (L): H 7.776 7.776 7.939 -0.163 RESID 47 (D): N 116.880 116.880 118.219 -1.339 RESID 47 (D): HA 4.910 4.910 4.518 0.392 RESID 47 (D): CA 53.585 53.585 56.189 -2.604 RESID 47 (D): CB 40.375 40.375 41.758 -1.383 RESID 47 (D): H 7.852 7.852 8.077 -0.225 RESID 48 (T): N 108.053 108.053 114.332 -6.279 RESID 48 (T): HA 4.461 4.461 4.161 0.300 RESID 48 (T): CA 60.844 60.844 62.682 -1.838 RESID 48 (T): CB 73.395 73.395 69.752 3.643 RESID 48 (T): H 7.139 7.139 7.586 -0.447 RESID 49 (K): N 118.308 118.308 119.351 -1.043 RESID 49 (K): HA 4.718 4.718 4.479 0.239 RESID 49 (K): CA 54.044 54.044 55.285 -1.241 RESID 49 (K): CB 36.570 36.570 33.795 2.775 RESID 49 (K): H 8.755 8.755 9.177 -0.422 RESID 50 (G): N 108.996 108.996 110.176 -1.180 RESID 50 (G): CA 46.843 46.843 47.662 -0.819 RESID 50 (G): H 8.866 8.866 8.665 0.201 RESID 51 (K): N 126.155 126.155 121.747 4.408 RESID 51 (K): HA 3.970 3.970 4.074 -0.104 RESID 51 (K): CA 58.110 58.110 59.130 -1.020 RESID 51 (K): CB 32.619 32.619 32.108 0.511 RESID 51 (K): H 9.254 9.254 8.639 0.615 RESID 52 (E): N 116.496 116.496 119.229 -2.733 RESID 52 (E): HA 3.523 3.523 4.132 -0.609 RESID 52 (E): CA 59.390 59.390 59.159 0.231 RESID 52 (E): CB 28.686 28.686 29.658 -0.972 RESID 52 (E): H 8.223 8.223 8.086 0.137 RESID 53 (N): N 119.000 119.000 119.725 -0.725 RESID 53 (N): HA 4.384 4.384 4.717 -0.333 RESID 53 (N): CA 56.978 56.978 55.784 1.194 RESID 53 (N): CB 39.446 39.446 38.635 0.811 RESID 53 (N): H 6.840 6.840 8.818 -1.978 RESID 54 (R): N 118.480 118.480 120.341 -1.861 RESID 54 (R): HA 3.769 3.769 4.101 -0.332 RESID 54 (R): CA 57.397 57.397 58.199 -0.802 RESID 54 (R): CB 28.740 28.740 29.801 -1.061 RESID 54 (R): H 7.456 7.456 8.231 -0.775 RESID 55 (L): N 118.688 118.688 120.845 -2.157 RESID 55 (L): HA 3.808 3.808 4.182 -0.374 RESID 55 (L): CA 58.459 58.459 58.509 -0.050 RESID 55 (L): CB 40.120 40.120 41.739 -1.619 RESID 55 (L): H 7.843 7.843 7.873 -0.030 RESID 56 (C): N 115.905 115.905 115.837 0.068 RESID 56 (C): HA 3.873 3.873 3.982 -0.109 RESID 56 (C): CA 63.037 63.037 61.614 1.423 RESID 56 (C): CB 41.905 41.905 24.482 17.423 RESID 56 (C): H 7.752 7.752 7.727 0.025 RESID 57 (Y): N 121.810 121.810 119.464 2.346 RESID 57 (Y): HA 4.143 4.143 4.182 -0.039 RESID 57 (Y): CA 61.315 61.315 61.303 0.012 RESID 57 (Y): CB 37.054 37.054 37.898 -0.844 RESID 57 (Y): H 7.911 7.911 7.480 0.431 RESID 58 (Y): N 121.916 121.916 117.019 4.897 RESID 58 (Y): HA 4.375 4.375 4.311 0.064 RESID 58 (Y): CA 59.009 59.009 60.569 -1.560 RESID 58 (Y): CB 38.024 38.024 38.618 -0.594 RESID 58 (Y): H 8.334 8.334 7.471 0.863 RESID 59 (L): N 114.461 114.461 116.083 -1.622 RESID 59 (L): HA 4.120 4.120 3.957 0.163 RESID 59 (L): CA 55.229 55.229 55.900 -0.671 RESID 59 (L): CB 42.045 42.045 41.974 0.071 RESID 59 (L): H 8.079 8.079 7.917 0.162 RESID 60 (G): N 102.559 102.559 103.562 -1.003 RESID 60 (G): CA 45.572 45.572 45.440 0.132 RESID 60 (G): H 7.562 7.562 7.981 -0.419 RESID 61 (A): N 120.327 120.327 121.998 -1.671 RESID 61 (A): HA 4.401 4.401 4.586 -0.185 RESID 61 (A): CA 51.265 51.265 51.331 -0.066 RESID 61 (A): CB 20.337 20.337 18.927 1.410 RESID 61 (A): H 7.995 7.995 7.775 0.220 RESID 62 (T): N 106.895 106.895 110.745 -3.850 RESID 62 (T): HA 4.518 4.518 4.429 0.089 RESID 62 (T): CA 59.982 59.982 59.642 0.340 RESID 62 (T): CB 70.540 70.540 71.012 -0.472 RESID 62 (T): H 7.156 7.156 7.178 -0.022 RESID 63 (K): N 121.251 121.251 120.827 0.424 RESID 63 (K): HA 4.097 4.097 4.140 -0.043 RESID 63 (K): CA 58.272 58.272 58.053 0.219 RESID 63 (K): CB 32.155 32.155 32.362 -0.207 RESID 63 (K): H 8.626 8.626 8.680 -0.054 RESID 64 (D): N 116.607 116.607 115.778 0.829 RESID 64 (D): HA 4.557 4.557 4.641 -0.084 RESID 64 (D): CA 53.902 53.902 53.301 0.601 RESID 64 (D): CB 40.106 40.106 40.814 -0.708 RESID 64 (D): H 8.441 8.441 7.825 0.616 RESID 65 (A): N 122.486 122.486 123.088 -0.602 RESID 65 (A): HA 4.085 4.085 4.418 -0.333 RESID 65 (A): CA 52.549 52.549 50.764 1.786 RESID 65 (A): CB 19.557 19.557 21.393 -1.836 RESID 65 (A): H 7.368 7.368 7.308 0.060 RESID 66 (A): N 124.171 124.171 121.392 2.779 RESID 66 (A): HA 4.444 4.444 4.408 0.036 RESID 66 (A): CA 52.471 52.471 51.968 0.503 RESID 66 (A): CB 19.265 19.265 18.869 0.397 RESID 66 (A): H 8.300 8.300 8.499 -0.199 RESID 67 (T): N 111.638 111.638 119.090 -7.452 RESID 67 (T): HA 4.496 4.496 4.104 0.392 RESID 67 (T): CA 60.881 60.881 64.284 -3.403 RESID 67 (T): CB 70.199 70.199 68.992 1.207 RESID 67 (T): H 7.730 7.730 8.729 -0.999 RESID 68 (K): N 121.732 121.732 122.969 -1.237 RESID 68 (K): HA 4.536 4.536 4.062 0.474 RESID 68 (K): CA 56.562 56.562 60.030 -3.468 RESID 68 (K): CB 33.099 33.099 32.107 0.992 RESID 68 (K): H 8.502 8.502 8.238 0.264 RESID 69 (I): HA 4.339 4.339 3.886 0.453 RESID 69 (I): CA 61.706 61.706 63.107 -1.401 RESID 69 (I): CB 37.800 37.800 37.873 -0.073 RESID 70 (L): HA 4.131 4.131 3.871 0.260 RESID 70 (L): CA 58.616 58.616 58.057 0.559 RESID 70 (L): CB 41.738 41.738 42.075 -0.337 RESID 71 (S): HA 4.817 4.817 4.267 0.550 RESID 71 (S): CA 60.667 60.667 61.207 -0.540 RESID 71 (S): CB 62.646 62.646 62.860 -0.214 RESID 72 (E): HA 4.264 4.264 4.168 0.096 RESID 72 (E): CA 56.629 56.629 58.606 -1.977 RESID 72 (E): CB 28.247 28.247 29.388 -1.141 RESID 73 (V): N 114.786 114.786 118.420 -3.634 RESID 73 (V): HA 4.102 4.102 3.955 0.147 RESID 73 (V): CA 63.741 63.741 65.489 -1.748 RESID 73 (V): CB 33.265 33.265 31.963 1.302 RESID 73 (V): H 7.812 7.812 7.511 0.301 RESID 74 (T): HA 3.767 3.767 3.959 -0.192 RESID 74 (T): CA 65.584 65.584 66.367 -0.783 RESID 74 (T): CB 67.470 67.470 68.698 -1.228 RESID 75 (R): HA 4.246 4.246 4.130 0.116 RESID 75 (R): CA 61.383 61.383 60.934 0.449 RESID 75 (R): CB 28.620 28.620 28.362 0.258 RESID 76 (P): HA 4.485 4.485 4.377 0.108 RESID 76 (P): CA 65.697 65.697 65.043 0.654 RESID 76 (P): CB 30.895 30.895 31.715 -0.820 RESID 77 (M): N 117.583 117.583 116.103 1.480 RESID 77 (M): HA 4.684 4.684 4.383 0.301 RESID 77 (M): CA 59.347 59.347 56.763 2.584 RESID 77 (M): CB 32.996 32.996 31.392 1.604 RESID 77 (M): H 7.685 7.685 8.589 -0.904 RESID 78 (S): N 114.578 114.578 114.210 0.368 RESID 78 (S): HA 4.226 4.226 4.505 -0.279 RESID 78 (S): CA 61.922 61.922 60.112 1.810 RESID 78 (S): CB 62.406 62.406 63.441 -1.035 RESID 78 (S): H 8.285 8.285 7.842 0.443 RESID 79 (V): N 111.248 111.248 112.968 -1.720 RESID 79 (V): HA 4.751 4.751 4.740 0.011 RESID 79 (V): CA 60.126 60.126 59.158 0.968 RESID 79 (V): CB 30.346 30.346 34.791 -4.445 RESID 79 (V): H 7.004 7.004 7.591 -0.587 RESID 80 (H): N 116.703 116.703 120.794 -4.091 RESID 80 (H): HA 4.116 4.116 4.460 -0.344 RESID 80 (H): CA 56.826 56.826 57.111 -0.285 RESID 80 (H): CB 25.889 25.889 29.413 -3.525 RESID 80 (H): H 8.289 8.289 8.725 -0.436 RESID 81 (M): N 120.978 120.978 126.349 -5.371 RESID 81 (M): HA 4.512 4.512 4.920 -0.408 RESID 81 (M): CA 55.007 55.007 52.089 2.918 RESID 81 (M): CB 33.265 33.265 33.697 -0.432 RESID 81 (M): H 8.006 8.006 8.182 -0.176 RESID 82 (P): HA 4.341 4.341 4.133 0.208 RESID 82 (P): CA 63.236 63.236 64.606 -1.371 RESID 82 (P): CB 32.663 32.663 30.604 2.059 RESID 83 (A): N 126.545 126.545 120.034 6.511 RESID 83 (A): HA 3.946 3.946 3.854 0.092 RESID 83 (A): CA 55.973 55.973 54.890 1.083 RESID 83 (A): CB 19.475 19.475 18.111 1.364 RESID 83 (A): H 9.196 9.196 7.975 1.221 RESID 84 (M): N 114.734 114.734 117.362 -2.628 RESID 84 (M): HA 4.024 4.024 4.239 -0.215 RESID 84 (M): CA 58.812 58.812 58.689 0.123 RESID 84 (M): CB 32.242 32.242 32.170 0.072 RESID 84 (M): H 9.289 9.289 7.849 1.440 RESID 85 (K): N 116.490 116.490 118.566 -2.076 RESID 85 (K): HA 4.174 4.174 4.093 0.081 RESID 85 (K): CA 58.116 58.116 58.856 -0.740 RESID 85 (K): CB 31.793 31.793 32.275 -0.482 RESID 85 (K): H 6.997 6.997 8.367 -1.370 RESID 86 (I): N 120.561 120.561 120.916 -0.355 RESID 86 (I): HA 3.615 3.615 3.633 -0.018 RESID 86 (I): CA 66.278 66.278 65.035 1.243 RESID 86 (I): CB 37.520 37.520 37.743 -0.223 RESID 86 (I): H 7.875 7.875 7.378 0.497 RESID 87 (C): N 117.323 117.323 118.804 -1.481 RESID 87 (C): HA 4.076 4.076 4.065 0.011 RESID 87 (C): CA 61.060 61.060 62.497 -1.437 RESID 87 (C): CB 42.733 42.733 25.813 16.920 RESID 87 (C): H 8.643 8.643 7.844 0.799 RESID 88 (E): N 118.070 118.070 119.211 -1.141 RESID 88 (E): HA 3.948 3.948 4.122 -0.174 RESID 88 (E): CA 59.763 59.763 58.743 1.020 RESID 88 (E): CB 29.764 29.764 29.229 0.535 RESID 88 (E): H 8.045 8.045 7.767 0.278 RESID 89 (K): N 119.719 119.719 120.806 -1.087 RESID 89 (K): HA 4.138 4.138 4.126 0.012 RESID 89 (K): CA 59.130 59.130 58.896 0.234 RESID 89 (K): CB 31.703 31.703 32.473 -0.770 RESID 89 (K): H 7.530 7.530 8.297 -0.767 RESID 90 (L): N 119.550 119.550 119.425 0.125 RESID 90 (L): HA 3.965 3.965 4.117 -0.152 RESID 90 (L): CA 57.343 57.343 56.633 0.710 RESID 90 (L): CB 40.991 40.991 41.558 -0.567 RESID 90 (L): H 8.422 8.422 8.275 0.147 RESID 91 (K): N 119.180 119.180 117.989 1.191 RESID 91 (K): HA 3.862 3.862 4.280 -0.418 RESID 91 (K): CA 58.605 58.605 58.060 0.545 RESID 91 (K): CB 32.477 32.477 32.171 0.306 RESID 91 (K): H 8.218 8.218 7.433 0.785 RESID 92 (K): N 113.632 113.632 119.323 -5.691 RESID 92 (K): HA 4.053 4.053 4.088 -0.035 RESID 92 (K): CA 57.558 57.558 58.466 -0.908 RESID 92 (K): CB 31.934 31.934 32.494 -0.560 RESID 92 (K): H 6.984 6.984 7.369 -0.385 RESID 93 (L): N 119.104 119.104 119.097 0.007 RESID 93 (L): HA 4.290 4.290 4.228 0.062 RESID 93 (L): CA 56.104 56.104 56.723 -0.619 RESID 93 (L): CB 42.102 42.102 42.940 -0.838 RESID 93 (L): H 7.456 7.456 7.503 -0.047 RESID 94 (D): N 116.790 116.790 114.342 2.448 RESID 94 (D): HA 4.556 4.556 4.789 -0.233 RESID 94 (D): CA 54.366 54.366 53.908 0.458 RESID 94 (D): CB 41.173 41.173 42.637 -1.464 RESID 94 (D): H 7.911 7.911 7.773 0.138 RESID 95 (S): N 122.399 122.399 119.409 2.990 RESID 95 (S): HA 4.186 4.186 4.245 -0.059 RESID 95 (S): CA 61.472 61.472 60.552 0.920 RESID 95 (S): CB 62.568 62.568 63.654 -1.086 RESID 95 (S): H 8.894 8.894 8.670 0.224 RESID 96 (Q): N 120.800 120.800 120.805 -0.005 RESID 96 (Q): HA 3.862 3.862 3.992 -0.130 RESID 96 (Q): CA 58.151 58.151 57.609 0.542 RESID 96 (Q): CB 28.417 28.417 28.377 0.040 RESID 96 (Q): H 8.610 8.610 7.999 0.611 RESID 97 (I): N 117.387 117.387 116.354 1.033 RESID 97 (I): HA 3.399 3.399 3.656 -0.257 RESID 97 (I): CA 65.831 65.831 63.111 2.720 RESID 97 (I): CB 38.274 38.274 38.175 0.099 RESID 97 (I): H 7.470 7.470 7.759 -0.289 RESID 98 (C): N 113.485 113.485 113.399 0.086 RESID 98 (C): HA 5.071 5.071 4.704 0.367 RESID 98 (C): CA 61.973 61.973 57.954 4.019 RESID 98 (C): CB 48.586 48.586 28.535 20.051 RESID 98 (C): H 7.410 7.410 7.474 -0.064 RESID 99 (E): N 119.123 119.123 122.051 -2.928 RESID 99 (E): HA 4.323 4.323 4.117 0.206 RESID 99 (E): CA 56.726 56.726 58.884 -2.158 RESID 99 (E): CB 29.979 29.979 29.982 -0.003 RESID 99 (E): H 7.308 7.308 7.550 -0.242 RESID 100 (L): N 115.771 115.771 115.438 0.333 RESID 100 (L): HA 4.297 4.297 3.782 0.515 RESID 100 (L): CA 55.682 55.682 56.680 -0.998 RESID 100 (L): CB 42.961 42.961 41.410 1.551 RESID 100 (L): H 6.496 6.496 8.290 -1.794 RESID 101 (K): N 125.672 125.672 113.828 11.844 RESID 101 (K): HA 4.594 4.594 4.159 0.435 RESID 101 (K): CA 55.350 55.350 56.714 -1.364 RESID 101 (K): CB 35.723 35.723 31.125 4.598 RESID 101 (K): H 8.575 8.575 8.049 0.526 RESID 102 (Y): N 120.395 120.395 123.719 -3.324 RESID 102 (Y): HA 4.382 4.382 4.305 0.077 RESID 102 (Y): CA 60.024 60.024 58.847 1.177 RESID 102 (Y): CB 38.328 38.328 39.089 -0.761 RESID 102 (Y): H 8.756 8.756 9.188 -0.432 RESID 103 (E): N 121.550 121.550 123.746 -2.196 RESID 103 (E): HA 4.392 4.392 4.160 0.232 RESID 103 (E): CA 56.327 56.327 57.369 -1.042 RESID 103 (E): CB 30.302 30.302 28.936 1.366 RESID 103 (E): H 8.835 8.835 8.854 -0.019 RESID 104 (K): N 122.957 122.957 125.113 -2.156 RESID 104 (K): HA 4.461 4.461 4.473 -0.012 RESID 104 (K): CA 56.274 56.274 57.208 -0.934 RESID 104 (K): CB 33.047 33.047 33.129 -0.082 RESID 104 (K): H 8.490 8.490 8.716 -0.226 N HA C CA CB H RESID 3 (A): 5.941 -0.262 ----- 1.135 -1.938 -0.283 RESID 4 (G): -1.150 ----- ----- -1.938 ----- -0.808 RESID 5 (G): -4.115 ----- ----- -0.120 ----- -0.170 RESID 6 (R): 0.082 0.197 ----- 0.087 -0.357 0.265 RESID 7 (P): ----- -0.109 ----- 0.880 0.794 ----- RESID 8 (G): 0.441 ----- ----- -1.204 ----- 0.460 RESID 9 (A): 3.280 0.001 ----- -1.109 0.195 0.470 RESID 10 (D): 1.939 0.013 ----- -0.543 -1.097 -0.127 RESID 11 (C): ----- 0.204 ----- -5.961 12.938 ----- RESID 12 (E): ----- -0.279 ----- 2.115 0.942 ----- RESID 13 (V): -2.460 -0.077 ----- -1.503 0.275 -0.746 RESID 14 (C): ----- -0.097 ----- -1.014 15.345 ----- RESID 15 (K): ----- 0.064 ----- -1.757 0.443 ----- RESID 16 (E): ----- 0.170 ----- -0.078 0.104 0.020 RESID 17 (F): -1.709 -0.007 ----- 0.728 1.381 1.174 RESID 18 (L): -2.797 0.490 ----- -0.167 -0.364 0.290 RESID 19 (N): -0.114 0.514 ----- -0.426 -0.495 0.164 RESID 20 (R): 3.132 0.116 ----- 0.893 0.584 0.549 RESID 21 (F): 0.845 0.010 ----- -2.050 -0.103 0.552 RESID 22 (Y): -0.470 -0.001 ----- -0.470 -0.116 0.294 RESID 23 (K): -1.012 -0.026 ----- 0.291 0.706 -0.282 RESID 24 (S): -4.056 0.155 ----- -1.419 -0.060 -0.736 RESID 25 (L): -2.486 -0.194 ----- -0.528 0.689 -0.212 RESID 26 (I): 0.072 0.333 ----- -0.362 0.970 0.540 RESID 27 (D): 2.848 0.001 ----- 0.136 -0.570 0.829 RESID 28 (R): -1.653 -0.033 ----- 0.068 0.538 -0.123 RESID 29 (G): 2.709 ----- ----- 1.465 ----- -0.098 RESID 30 (V): -2.540 -0.326 ----- -0.160 2.254 -0.469 RESID 31 (N): -0.932 0.022 ----- 0.182 -0.974 0.308 RESID 32 (F): 3.239 -0.809 ----- 0.646 -1.238 0.270 RESID 33 (S): -2.117 0.191 ----- -0.511 -0.632 -0.844 RESID 34 (L): -3.698 -0.152 ----- 1.168 0.055 0.182 RESID 35 (D): -1.126 -0.045 ----- -1.043 -0.329 -0.075 RESID 36 (T): -0.570 -0.108 ----- -0.489 -0.272 0.404 RESID 37 (I): -0.203 -0.481 ----- 2.894 1.260 -0.267 RESID 38 (E): -2.674 -0.237 ----- 0.969 0.383 0.065 RESID 39 (K): -1.848 -0.148 ----- 0.840 0.207 -0.138 RESID 40 (E): -2.529 -0.099 ----- -0.495 -0.875 0.202 RESID 41 (L): 4.225 -0.428 ----- -0.659 -1.468 0.452 RESID 42 (I): -0.087 -0.368 ----- 0.530 -0.140 -0.010 RESID 43 (S): -1.885 0.062 ----- -0.817 -0.363 -0.543 RESID 44 (F): 2.168 -0.055 ----- -0.760 1.003 0.303 RESID 45 (C): -6.019 0.217 ----- -3.466 16.533 -0.692 RESID 46 (L): 4.575 -0.090 ----- 1.291 1.022 -0.163 RESID 47 (D): -1.339 0.392 ----- -2.604 -1.383 -0.225 RESID 48 (T): -6.279 0.300 ----- -1.838 3.643 -0.447 RESID 49 (K): -1.043 0.239 ----- -1.241 2.775 -0.422 RESID 50 (G): -1.180 ----- ----- -0.819 ----- 0.201 RESID 51 (K): 4.408 -0.104 ----- -1.020 0.511 0.615 RESID 52 (E): -2.733 -0.609 ----- 0.231 -0.972 0.137 RESID 53 (N): -0.725 -0.333 ----- 1.194 0.811 -1.978 RESID 54 (R): -1.861 -0.332 ----- -0.802 -1.061 -0.775 RESID 55 (L): -2.157 -0.374 ----- -0.050 -1.619 -0.030 RESID 56 (C): 0.068 -0.109 ----- 1.423 17.423 0.025 RESID 57 (Y): 2.346 -0.039 ----- 0.012 -0.844 0.431 RESID 58 (Y): 4.897 0.064 ----- -1.560 -0.594 0.863 RESID 59 (L): -1.622 0.163 ----- -0.671 0.071 0.162 RESID 60 (G): -1.003 ----- ----- 0.132 ----- -0.419 RESID 61 (A): -1.671 -0.185 ----- -0.066 1.410 0.220 RESID 62 (T): -3.850 0.089 ----- 0.340 -0.472 -0.022 RESID 63 (K): 0.424 -0.043 ----- 0.219 -0.207 -0.054 RESID 64 (D): 0.829 -0.084 ----- 0.601 -0.708 0.616 RESID 65 (A): -0.602 -0.333 ----- 1.786 -1.836 0.060 RESID 66 (A): 2.779 0.036 ----- 0.503 0.397 -0.199 RESID 67 (T): -7.452 0.392 ----- -3.403 1.207 -0.999 RESID 68 (K): -1.237 0.474 ----- -3.468 0.992 0.264 RESID 69 (I): ----- 0.453 ----- -1.401 -0.073 ----- RESID 70 (L): ----- 0.260 ----- 0.559 -0.337 ----- RESID 71 (S): ----- 0.550 ----- -0.540 -0.214 ----- RESID 72 (E): ----- 0.096 ----- -1.977 -1.141 ----- RESID 73 (V): -3.634 0.147 ----- -1.748 1.302 0.301 RESID 74 (T): ----- -0.192 ----- -0.783 -1.228 ----- RESID 75 (R): ----- 0.116 ----- 0.449 0.258 ----- RESID 76 (P): ----- 0.108 ----- 0.654 -0.820 ----- RESID 77 (M): 1.480 0.301 ----- 2.584 1.604 -0.904 RESID 78 (S): 0.368 -0.279 ----- 1.810 -1.035 0.443 RESID 79 (V): -1.720 0.011 ----- 0.968 -4.445 -0.587 RESID 80 (H): -4.091 -0.344 ----- -0.285 -3.525 -0.436 RESID 81 (M): -5.371 -0.408 ----- 2.918 -0.432 -0.176 RESID 82 (P): ----- 0.208 ----- -1.371 2.059 ----- RESID 83 (A): 6.511 0.092 ----- 1.083 1.364 1.221 RESID 84 (M): -2.628 -0.215 ----- 0.123 0.072 1.440 RESID 85 (K): -2.076 0.081 ----- -0.740 -0.482 -1.370 RESID 86 (I): -0.355 -0.018 ----- 1.243 -0.223 0.497 RESID 87 (C): -1.481 0.011 ----- -1.437 16.920 0.799 RESID 88 (E): -1.141 -0.174 ----- 1.020 0.535 0.278 RESID 89 (K): -1.087 0.012 ----- 0.234 -0.770 -0.767 RESID 90 (L): 0.125 -0.152 ----- 0.710 -0.567 0.147 RESID 91 (K): 1.191 -0.418 ----- 0.545 0.306 0.785 RESID 92 (K): -5.691 -0.035 ----- -0.908 -0.560 -0.385 RESID 93 (L): 0.007 0.062 ----- -0.619 -0.838 -0.047 RESID 94 (D): 2.448 -0.233 ----- 0.458 -1.464 0.138 RESID 95 (S): 2.990 -0.059 ----- 0.920 -1.086 0.224 RESID 96 (Q): -0.005 -0.130 ----- 0.542 0.040 0.611 RESID 97 (I): 1.033 -0.257 ----- 2.720 0.099 -0.289 RESID 98 (C): 0.086 0.367 ----- 4.019 20.051 -0.064 RESID 99 (E): -2.928 0.206 ----- -2.158 -0.003 -0.242 RESID 100 (L): 0.333 0.515 ----- -0.998 1.551 -1.794 RESID 101 (K): 11.844 0.435 ----- -1.364 4.598 0.526 RESID 102 (Y): -3.324 0.077 ----- 1.177 -0.761 -0.432 RESID 103 (E): -2.196 0.232 ----- -1.042 1.366 -0.019 RESID 104 (K): -2.156 -0.012 ----- -0.934 -0.082 -0.226 DATA CS_STAT_INFO N RMS: 3.027 ppm Count: 89 Average Difference: 0.502 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 107 Average Difference: -0.016 +/- 0.270 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: 1.466 ppm Count: 103 Average Difference: 0.156 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 4.335 ppm Count: 97 Average Difference: -0.986 +/- 4.243 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 90 Average Difference: 0.013 +/- 0.581 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 120.452 1.138 RESID 2 (E): HA 4.294 4.294 3.841 0.453 RESID 2 (E): CA 56.517 56.517 59.023 -2.506 RESID 2 (E): CB 30.151 30.151 29.219 0.932 RESID 2 (E): H 8.621 8.621 9.442 -0.821 RESID 3 (A): N 125.815 125.815 122.715 3.100 RESID 3 (A): HA 4.366 4.366 4.294 0.072 RESID 3 (A): CA 52.657 52.657 53.058 -0.401 RESID 3 (A): CB 18.947 18.947 18.999 -0.052 RESID 3 (A): H 8.598 8.598 8.019 0.579 RESID 4 (G): N 108.386 108.386 107.889 0.497 RESID 4 (G): CA 45.137 45.137 44.354 0.783 RESID 4 (G): H 8.487 8.487 8.331 0.156 RESID 5 (G): N 108.367 108.367 107.849 0.518 RESID 5 (G): CA 44.754 44.754 44.842 -0.088 RESID 5 (G): H 8.274 8.274 8.077 0.197 RESID 6 (R): N 121.577 121.577 115.184 6.393 RESID 6 (R): HA 4.675 4.675 4.170 0.505 RESID 6 (R): CA 53.881 53.881 55.489 -1.608 RESID 6 (R): CB 30.135 30.135 27.904 2.232 RESID 6 (R): H 8.297 8.297 7.873 0.424 RESID 7 (P): HA 4.491 4.491 4.716 -0.225 RESID 7 (P): CA 63.353 63.353 62.138 1.215 RESID 7 (P): CB 32.047 32.047 31.000 1.047 RESID 8 (G): N 109.658 109.658 108.120 1.538 RESID 8 (G): CA 45.088 45.088 45.994 -0.906 RESID 8 (G): H 8.660 8.660 8.092 0.568 RESID 9 (A): N 123.995 123.995 120.608 3.387 RESID 9 (A): HA 4.440 4.440 4.453 -0.013 RESID 9 (A): CA 51.797 51.797 52.228 -0.431 RESID 9 (A): CB 19.279 19.279 19.116 0.163 RESID 9 (A): H 8.200 8.200 7.335 0.865 RESID 10 (D): N 119.834 119.834 119.527 0.307 RESID 10 (D): HA 4.657 4.657 4.700 -0.043 RESID 10 (D): CA 54.540 54.540 54.461 0.079 RESID 10 (D): CB 41.506 41.506 42.399 -0.893 RESID 10 (D): H 8.290 8.290 8.529 -0.239 RESID 11 (C): HA 4.630 4.630 4.369 0.261 RESID 11 (C): CA 54.758 54.758 58.996 -4.238 RESID 11 (C): CB 40.460 40.460 25.109 15.351 RESID 12 (E): HA 3.964 3.964 3.960 0.004 RESID 12 (E): CA 61.377 61.377 60.156 1.221 RESID 12 (E): CB 31.255 31.255 29.466 1.789 RESID 13 (V): N 117.224 117.224 118.421 -1.197 RESID 13 (V): HA 3.746 3.746 3.584 0.162 RESID 13 (V): CA 65.046 65.046 66.942 -1.896 RESID 13 (V): CB 31.218 31.218 31.229 -0.011 RESID 13 (V): H 7.040 7.040 8.178 -1.138 RESID 14 (C): HA 4.085 4.085 4.141 -0.056 RESID 14 (C): CA 61.445 61.445 61.732 -0.287 RESID 14 (C): CB 41.219 41.219 25.543 15.676 RESID 15 (K): HA 4.059 4.059 3.861 0.198 RESID 15 (K): CA 57.571 57.571 60.168 -2.597 RESID 15 (K): CB 32.250 32.250 32.028 0.222 RESID 16 (E): HA 4.331 4.331 4.095 0.236 RESID 16 (E): CA 59.174 59.174 59.373 -0.199 RESID 16 (E): CB 29.406 29.406 29.350 0.056 RESID 16 (E): H 8.098 8.098 8.183 -0.085 RESID 17 (F): N 120.745 120.745 121.255 -0.510 RESID 17 (F): HA 4.315 4.315 4.273 0.042 RESID 17 (F): CA 62.514 62.514 61.884 0.630 RESID 17 (F): CB 40.513 40.513 39.203 1.310 RESID 17 (F): H 9.126 9.126 7.971 1.155 RESID 18 (L): N 115.787 115.787 119.482 -3.695 RESID 18 (L): HA 4.143 4.143 3.857 0.286 RESID 18 (L): CA 57.877 57.877 58.545 -0.668 RESID 18 (L): CB 40.952 40.952 41.415 -0.463 RESID 18 (L): H 8.505 8.505 8.873 -0.368 RESID 19 (N): N 117.635 117.635 116.545 1.090 RESID 19 (N): HA 4.876 4.876 4.421 0.455 RESID 19 (N): CA 56.474 56.474 56.300 0.174 RESID 19 (N): CB 38.328 38.328 38.531 -0.203 RESID 19 (N): H 8.405 8.405 8.194 0.211 RESID 20 (R): N 122.851 122.851 119.174 3.677 RESID 20 (R): HA 4.117 4.117 4.073 0.044 RESID 20 (R): CA 60.289 60.289 59.765 0.524 RESID 20 (R): CB 30.455 30.455 30.139 0.316 RESID 20 (R): H 8.325 8.325 7.881 0.444 RESID 21 (F): N 121.774 121.774 121.691 0.083 RESID 21 (F): HA 3.280 3.280 3.293 -0.013 RESID 21 (F): CA 59.011 59.011 60.348 -1.337 RESID 21 (F): CB 38.011 38.011 38.204 -0.193 RESID 21 (F): H 8.438 8.438 7.885 0.553 RESID 22 (Y): N 119.937 119.937 121.478 -1.541 RESID 22 (Y): HA 3.789 3.789 3.816 -0.027 RESID 22 (Y): CA 61.652 61.652 61.991 -0.339 RESID 22 (Y): CB 38.274 38.274 38.535 -0.261 RESID 22 (Y): H 8.708 8.708 8.849 -0.141 RESID 23 (K): N 116.431 116.431 116.462 -0.031 RESID 23 (K): HA 3.859 3.859 4.063 -0.204 RESID 23 (K): CA 59.143 59.143 58.523 0.620 RESID 23 (K): CB 32.217 32.217 31.569 0.648 RESID 23 (K): H 7.928 7.928 8.312 -0.384 RESID 24 (S): N 113.888 113.888 117.866 -3.978 RESID 24 (S): HA 4.325 4.325 4.411 -0.086 RESID 24 (S): CA 61.016 61.016 62.203 -1.187 RESID 24 (S): CB 62.837 62.837 62.989 -0.152 RESID 24 (S): H 7.665 7.665 7.822 -0.157 RESID 25 (L): N 119.663 119.663 121.686 -2.023 RESID 25 (L): HA 3.679 3.679 4.058 -0.379 RESID 25 (L): CA 57.505 57.505 57.297 0.208 RESID 25 (L): CB 41.902 41.902 41.506 0.396 RESID 25 (L): H 7.573 7.573 7.953 -0.380 RESID 26 (I): N 119.781 119.781 118.401 1.380 RESID 26 (I): HA 3.856 3.856 3.711 0.145 RESID 26 (I): CA 63.549 63.549 62.941 0.608 RESID 26 (I): CB 37.305 37.305 36.842 0.463 RESID 26 (I): H 8.094 8.094 7.046 1.048 RESID 27 (D): N 122.421 122.421 119.563 2.858 RESID 27 (D): HA 4.376 4.376 4.363 0.013 RESID 27 (D): CA 57.020 57.020 56.563 0.457 RESID 27 (D): CB 40.080 40.080 40.793 -0.713 RESID 27 (D): H 9.091 9.091 8.308 0.783 RESID 28 (R): N 115.349 115.349 116.840 -1.491 RESID 28 (R): HA 4.305 4.305 4.212 0.093 RESID 28 (R): CA 56.498 56.498 56.402 0.096 RESID 28 (R): CB 31.613 31.613 30.998 0.615 RESID 28 (R): H 7.587 7.587 8.141 -0.554 RESID 29 (G): N 109.999 109.999 107.542 2.457 RESID 29 (G): CA 46.661 46.661 45.842 0.819 RESID 29 (G): H 7.909 7.909 7.754 0.155 RESID 30 (V): N 118.740 118.740 114.053 4.687 RESID 30 (V): HA 3.759 3.759 4.247 -0.488 RESID 30 (V): CA 62.470 62.470 62.035 0.435 RESID 30 (V): CB 32.326 32.326 32.078 0.248 RESID 30 (V): H 7.701 7.701 7.374 0.327 RESID 31 (N): N 123.250 123.250 118.594 4.656 RESID 31 (N): HA 4.713 4.713 4.559 0.154 RESID 31 (N): CA 53.488 53.488 53.500 -0.012 RESID 31 (N): CB 39.211 39.211 38.448 0.763 RESID 31 (N): H 8.498 8.498 7.990 0.508 RESID 32 (F): N 126.076 126.076 118.340 7.736 RESID 32 (F): HA 4.138 4.138 4.841 -0.703 RESID 32 (F): CA 58.647 58.647 57.337 1.310 RESID 32 (F): CB 36.779 36.779 39.762 -2.983 RESID 32 (F): H 8.783 8.783 8.061 0.722 RESID 33 (S): N 115.958 115.958 116.925 -0.967 RESID 33 (S): HA 4.736 4.736 4.757 -0.021 RESID 33 (S): CA 56.745 56.745 56.636 0.109 RESID 33 (S): CB 64.899 64.899 64.729 0.170 RESID 33 (S): H 7.699 7.699 7.502 0.197 RESID 34 (L): N 124.359 124.359 127.044 -2.685 RESID 34 (L): HA 3.853 3.853 4.023 -0.170 RESID 34 (L): CA 59.671 59.671 58.088 1.583 RESID 34 (L): CB 41.546 41.546 41.541 0.005 RESID 34 (L): H 8.935 8.935 8.919 0.016 RESID 35 (D): N 115.345 115.345 116.698 -1.353 RESID 35 (D): HA 4.378 4.378 4.422 -0.044 RESID 35 (D): CA 56.858 56.858 57.252 -0.394 RESID 35 (D): CB 40.160 40.160 39.733 0.426 RESID 35 (D): H 8.575 8.575 8.646 -0.071 RESID 36 (T): N 116.789 116.789 116.489 0.300 RESID 36 (T): HA 4.015 4.015 4.259 -0.244 RESID 36 (T): CA 66.069 66.069 66.191 -0.122 RESID 36 (T): CB 68.780 68.780 68.771 0.009 RESID 36 (T): H 7.593 7.593 7.159 0.434 RESID 37 (I): N 120.685 120.685 121.753 -1.068 RESID 37 (I): HA 3.369 3.369 3.737 -0.368 RESID 37 (I): CA 65.800 65.800 65.800 0.000 RESID 37 (I): CB 37.091 37.091 37.299 -0.208 RESID 37 (I): H 8.436 8.436 8.726 -0.290 RESID 38 (E): N 118.792 118.792 120.892 -2.100 RESID 38 (E): HA 3.678 3.678 3.923 -0.245 RESID 38 (E): CA 61.060 61.060 59.925 1.135 RESID 38 (E): CB 29.871 29.871 29.553 0.318 RESID 38 (E): H 8.122 8.122 8.203 -0.081 RESID 39 (K): N 116.986 116.986 119.765 -2.779 RESID 39 (K): HA 3.961 3.961 4.093 -0.132 RESID 39 (K): CA 59.746 59.746 58.700 1.046 RESID 39 (K): CB 32.310 32.310 31.860 0.450 RESID 39 (K): H 7.586 7.586 7.765 -0.179 RESID 40 (E): N 117.892 117.892 119.729 -1.837 RESID 40 (E): HA 4.205 4.205 4.260 -0.055 RESID 40 (E): CA 58.359 58.359 59.396 -1.037 RESID 40 (E): CB 28.579 28.579 29.530 -0.952 RESID 40 (E): H 8.690 8.690 8.586 0.104 RESID 41 (L): N 125.830 125.830 121.666 4.164 RESID 41 (L): HA 3.547 3.547 3.628 -0.081 RESID 41 (L): CA 57.828 57.828 57.844 -0.017 RESID 41 (L): CB 40.338 40.338 41.739 -1.401 RESID 41 (L): H 8.978 8.978 8.264 0.714 RESID 42 (I): N 119.900 119.900 119.785 0.115 RESID 42 (I): HA 3.584 3.584 3.533 0.051 RESID 42 (I): CA 65.832 65.832 65.659 0.173 RESID 42 (I): CB 37.790 37.790 37.590 0.200 RESID 42 (I): H 7.884 7.884 7.808 0.076 RESID 43 (S): N 114.071 114.071 116.694 -2.623 RESID 43 (S): HA 4.277 4.277 4.135 0.142 RESID 43 (S): CA 61.598 61.598 61.774 -0.176 RESID 43 (S): CB 62.767 62.767 63.207 -0.440 RESID 43 (S): H 7.791 7.791 8.278 -0.487 RESID 44 (F): N 125.036 125.036 122.075 2.961 RESID 44 (F): HA 4.329 4.329 4.372 -0.043 RESID 44 (F): CA 61.257 61.257 61.893 -0.636 RESID 44 (F): CB 40.631 40.631 39.505 1.125 RESID 44 (F): H 9.060 9.060 8.759 0.301 RESID 45 (C): N 112.824 112.824 120.096 -7.272 RESID 45 (C): HA 4.606 4.606 4.597 0.009 RESID 45 (C): CA 59.236 59.236 61.576 -2.340 RESID 45 (C): CB 42.623 42.623 25.837 16.786 RESID 45 (C): H 8.254 8.254 8.210 0.044 RESID 46 (L): N 123.875 123.875 119.966 3.909 RESID 46 (L): HA 4.175 4.175 4.346 -0.171 RESID 46 (L): CA 58.151 58.151 56.949 1.202 RESID 46 (L): CB 42.252 42.252 42.336 -0.084 RESID 46 (L): H 7.776 7.776 7.940 -0.164 RESID 47 (D): N 116.880 116.880 120.112 -3.232 RESID 47 (D): HA 4.910 4.910 4.828 0.082 RESID 47 (D): CA 53.585 53.585 53.217 0.368 RESID 47 (D): CB 40.375 40.375 40.056 0.319 RESID 47 (D): H 7.852 7.852 8.147 -0.295 RESID 48 (T): N 108.053 108.053 112.307 -4.254 RESID 48 (T): HA 4.461 4.461 4.502 -0.041 RESID 48 (T): CA 60.844 60.844 60.547 0.297 RESID 48 (T): CB 73.395 73.395 71.673 1.722 RESID 48 (T): H 7.139 7.139 7.482 -0.343 RESID 49 (K): N 118.308 118.308 119.570 -1.262 RESID 49 (K): HA 4.718 4.718 4.615 0.103 RESID 49 (K): CA 54.044 54.044 54.596 -0.552 RESID 49 (K): CB 36.570 36.570 33.287 3.283 RESID 49 (K): H 8.755 8.755 9.225 -0.470 RESID 50 (G): N 108.996 108.996 109.965 -0.969 RESID 50 (G): CA 46.843 46.843 47.840 -0.997 RESID 50 (G): H 8.866 8.866 8.793 0.073 RESID 51 (K): N 126.155 126.155 121.314 4.841 RESID 51 (K): HA 3.970 3.970 4.030 -0.060 RESID 51 (K): CA 58.110 58.110 58.704 -0.594 RESID 51 (K): CB 32.619 32.619 31.955 0.664 RESID 51 (K): H 9.254 9.254 8.654 0.600 RESID 52 (E): N 116.496 116.496 118.936 -2.440 RESID 52 (E): HA 3.523 3.523 4.175 -0.652 RESID 52 (E): CA 59.390 59.390 58.987 0.403 RESID 52 (E): CB 28.686 28.686 29.739 -1.053 RESID 52 (E): H 8.223 8.223 8.277 -0.054 RESID 53 (N): N 119.000 119.000 119.687 -0.687 RESID 53 (N): HA 4.384 4.384 4.733 -0.349 RESID 53 (N): CA 56.978 56.978 55.859 1.119 RESID 53 (N): CB 39.446 39.446 38.662 0.784 RESID 53 (N): H 6.840 6.840 8.770 -1.930 RESID 54 (R): N 118.480 118.480 119.382 -0.902 RESID 54 (R): HA 3.769 3.769 4.131 -0.362 RESID 54 (R): CA 57.397 57.397 57.608 -0.211 RESID 54 (R): CB 28.740 28.740 29.827 -1.087 RESID 54 (R): H 7.456 7.456 8.232 -0.776 RESID 55 (L): N 118.688 118.688 121.602 -2.914 RESID 55 (L): HA 3.808 3.808 4.211 -0.403 RESID 55 (L): CA 58.459 58.459 57.961 0.499 RESID 55 (L): CB 40.120 40.120 41.877 -1.757 RESID 55 (L): H 7.843 7.843 7.796 0.047 RESID 56 (C): N 115.905 115.905 116.293 -0.388 RESID 56 (C): HA 3.873 3.873 3.955 -0.082 RESID 56 (C): CA 63.037 63.037 60.046 2.991 RESID 56 (C): CB 41.905 41.905 25.126 16.779 RESID 56 (C): H 7.752 7.752 7.787 -0.035 RESID 57 (Y): N 121.810 121.810 120.611 1.199 RESID 57 (Y): HA 4.143 4.143 4.202 -0.059 RESID 57 (Y): CA 61.315 61.315 61.048 0.266 RESID 57 (Y): CB 37.054 37.054 37.648 -0.594 RESID 57 (Y): H 7.911 7.911 7.573 0.338 RESID 58 (Y): N 121.916 121.916 115.329 6.587 RESID 58 (Y): HA 4.375 4.375 4.426 -0.051 RESID 58 (Y): CA 59.009 59.009 59.290 -0.281 RESID 58 (Y): CB 38.024 38.024 38.044 -0.020 RESID 58 (Y): H 8.334 8.334 7.119 1.215 RESID 59 (L): N 114.461 114.461 116.273 -1.812 RESID 59 (L): HA 4.120 4.120 4.154 -0.034 RESID 59 (L): CA 55.229 55.229 55.519 -0.290 RESID 59 (L): CB 42.045 42.045 42.379 -0.334 RESID 59 (L): H 8.079 8.079 7.439 0.640 RESID 60 (G): N 102.559 102.559 104.573 -2.014 RESID 60 (G): CA 45.572 45.572 45.677 -0.105 RESID 60 (G): H 7.562 7.562 7.801 -0.239 RESID 61 (A): N 120.327 120.327 124.813 -4.486 RESID 61 (A): HA 4.401 4.401 4.006 0.395 RESID 61 (A): CA 51.265 51.265 54.763 -3.498 RESID 61 (A): CB 20.337 20.337 18.596 1.740 RESID 61 (A): H 7.995 7.995 7.821 0.174 RESID 62 (T): N 106.895 106.895 106.662 0.233 RESID 62 (T): HA 4.518 4.518 4.011 0.507 RESID 62 (T): CA 59.982 59.982 62.736 -2.754 RESID 62 (T): CB 70.540 70.540 68.203 2.337 RESID 62 (T): H 7.156 7.156 7.293 -0.137 RESID 63 (K): N 121.251 121.251 117.664 3.587 RESID 63 (K): HA 4.097 4.097 3.900 0.197 RESID 63 (K): CA 58.272 58.272 58.172 0.100 RESID 63 (K): CB 32.155 32.155 31.316 0.839 RESID 63 (K): H 8.626 8.626 7.702 0.924 RESID 64 (D): N 116.607 116.607 117.289 -0.682 RESID 64 (D): HA 4.557 4.557 4.545 0.012 RESID 64 (D): CA 53.902 53.902 55.263 -1.361 RESID 64 (D): CB 40.106 40.106 41.047 -0.941 RESID 64 (D): H 8.441 8.441 8.090 0.351 RESID 65 (A): N 122.486 122.486 121.750 0.736 RESID 65 (A): HA 4.085 4.085 4.456 -0.371 RESID 65 (A): CA 52.549 52.549 51.075 1.474 RESID 65 (A): CB 19.557 19.557 20.399 -0.842 RESID 65 (A): H 7.368 7.368 7.397 -0.029 RESID 66 (A): N 124.171 124.171 121.443 2.728 RESID 66 (A): HA 4.444 4.444 4.250 0.194 RESID 66 (A): CA 52.471 52.471 52.469 0.002 RESID 66 (A): CB 19.265 19.265 19.424 -0.159 RESID 66 (A): H 8.300 8.300 8.382 -0.082 RESID 67 (T): N 111.638 111.638 115.899 -4.261 RESID 67 (T): HA 4.496 4.496 4.066 0.430 RESID 67 (T): CA 60.881 60.881 64.841 -3.959 RESID 67 (T): CB 70.199 70.199 69.015 1.184 RESID 67 (T): H 7.730 7.730 8.337 -0.607 RESID 68 (K): N 121.732 121.732 122.027 -0.295 RESID 68 (K): HA 4.536 4.536 4.225 0.311 RESID 68 (K): CA 56.562 56.562 58.457 -1.895 RESID 68 (K): CB 33.099 33.099 32.307 0.792 RESID 68 (K): H 8.502 8.502 8.237 0.265 RESID 69 (I): HA 4.339 4.339 3.955 0.384 RESID 69 (I): CA 61.706 61.706 63.711 -2.005 RESID 69 (I): CB 37.800 37.800 37.626 0.174 RESID 70 (L): HA 4.131 4.131 4.198 -0.067 RESID 70 (L): CA 58.616 58.616 58.004 0.612 RESID 70 (L): CB 41.738 41.738 41.847 -0.109 RESID 71 (S): HA 4.817 4.817 4.208 0.609 RESID 71 (S): CA 60.667 60.667 61.207 -0.540 RESID 71 (S): CB 62.646 62.646 63.046 -0.400 RESID 72 (E): HA 4.264 4.264 4.091 0.173 RESID 72 (E): CA 56.629 56.629 59.095 -2.466 RESID 72 (E): CB 28.247 28.247 29.493 -1.246 RESID 73 (V): N 114.786 114.786 115.886 -1.100 RESID 73 (V): HA 4.102 4.102 4.077 0.025 RESID 73 (V): CA 63.741 63.741 64.915 -1.174 RESID 73 (V): CB 33.265 33.265 32.277 0.988 RESID 73 (V): H 7.812 7.812 7.469 0.343 RESID 74 (T): HA 3.767 3.767 4.041 -0.274 RESID 74 (T): CA 65.584 65.584 65.872 -0.288 RESID 74 (T): CB 67.470 67.470 68.655 -1.185 RESID 75 (R): HA 4.246 4.246 4.276 -0.030 RESID 75 (R): CA 61.383 61.383 59.121 2.262 RESID 75 (R): CB 28.620 28.620 27.511 1.109 RESID 76 (P): HA 4.485 4.485 4.548 -0.063 RESID 76 (P): CA 65.697 65.697 64.922 0.775 RESID 76 (P): CB 30.895 30.895 31.540 -0.645 RESID 77 (M): N 117.583 117.583 116.467 1.116 RESID 77 (M): HA 4.684 4.684 4.466 0.218 RESID 77 (M): CA 59.347 59.347 55.874 3.473 RESID 77 (M): CB 32.996 32.996 31.369 1.627 RESID 77 (M): H 7.685 7.685 7.897 -0.212 RESID 78 (S): N 114.578 114.578 114.469 0.109 RESID 78 (S): HA 4.226 4.226 4.384 -0.158 RESID 78 (S): CA 61.922 61.922 60.030 1.892 RESID 78 (S): CB 62.406 62.406 63.477 -1.071 RESID 78 (S): H 8.285 8.285 7.485 0.800 RESID 79 (V): N 111.248 111.248 117.455 -6.207 RESID 79 (V): HA 4.751 4.751 4.297 0.454 RESID 79 (V): CA 60.126 60.126 60.303 -0.177 RESID 79 (V): CB 30.346 30.346 35.170 -4.824 RESID 79 (V): H 7.004 7.004 7.101 -0.097 RESID 80 (H): N 116.703 116.703 121.343 -4.640 RESID 80 (H): HA 4.116 4.116 4.622 -0.506 RESID 80 (H): CA 56.826 56.826 56.260 0.566 RESID 80 (H): CB 25.889 25.889 29.357 -3.468 RESID 80 (H): H 8.289 8.289 8.588 -0.299 RESID 81 (M): N 120.978 120.978 124.371 -3.393 RESID 81 (M): HA 4.512 4.512 4.747 -0.235 RESID 81 (M): CA 55.007 55.007 52.859 2.148 RESID 81 (M): CB 33.265 33.265 34.534 -1.269 RESID 81 (M): H 8.006 8.006 8.027 -0.021 RESID 82 (P): HA 4.341 4.341 4.160 0.181 RESID 82 (P): CA 63.236 63.236 64.809 -1.573 RESID 82 (P): CB 32.663 32.663 30.594 2.069 RESID 83 (A): N 126.545 126.545 120.873 5.672 RESID 83 (A): HA 3.946 3.946 3.914 0.032 RESID 83 (A): CA 55.973 55.973 55.096 0.877 RESID 83 (A): CB 19.475 19.475 18.120 1.355 RESID 83 (A): H 9.196 9.196 8.259 0.937 RESID 84 (M): N 114.734 114.734 115.766 -1.032 RESID 84 (M): HA 4.024 4.024 4.266 -0.242 RESID 84 (M): CA 58.812 58.812 58.097 0.715 RESID 84 (M): CB 32.242 32.242 32.155 0.087 RESID 84 (M): H 9.289 9.289 8.121 1.168 RESID 85 (K): N 116.490 116.490 116.582 -0.092 RESID 85 (K): HA 4.174 4.174 4.273 -0.099 RESID 85 (K): CA 58.116 58.116 57.515 0.601 RESID 85 (K): CB 31.793 31.793 32.444 -0.651 RESID 85 (K): H 6.997 6.997 7.972 -0.975 RESID 86 (I): N 120.561 120.561 122.000 -1.439 RESID 86 (I): HA 3.615 3.615 3.651 -0.036 RESID 86 (I): CA 66.278 66.278 65.503 0.775 RESID 86 (I): CB 37.520 37.520 37.724 -0.204 RESID 86 (I): H 7.875 7.875 8.006 -0.131 RESID 87 (C): N 117.323 117.323 117.494 -0.171 RESID 87 (C): HA 4.076 4.076 4.115 -0.039 RESID 87 (C): CA 61.060 61.060 61.226 -0.166 RESID 87 (C): CB 42.733 42.733 25.815 16.918 RESID 87 (C): H 8.643 8.643 7.681 0.962 RESID 88 (E): N 118.070 118.070 119.151 -1.081 RESID 88 (E): HA 3.948 3.948 4.171 -0.223 RESID 88 (E): CA 59.763 59.763 58.725 1.038 RESID 88 (E): CB 29.764 29.764 30.010 -0.246 RESID 88 (E): H 8.045 8.045 7.516 0.529 RESID 89 (K): N 119.719 119.719 120.672 -0.953 RESID 89 (K): HA 4.138 4.138 4.071 0.067 RESID 89 (K): CA 59.130 59.130 59.172 -0.042 RESID 89 (K): CB 31.703 31.703 32.361 -0.658 RESID 89 (K): H 7.530 7.530 8.220 -0.690 RESID 90 (L): N 119.550 119.550 119.190 0.360 RESID 90 (L): HA 3.965 3.965 4.083 -0.118 RESID 90 (L): CA 57.343 57.343 56.824 0.519 RESID 90 (L): CB 40.991 40.991 41.304 -0.313 RESID 90 (L): H 8.422 8.422 8.055 0.367 RESID 91 (K): N 119.180 119.180 119.265 -0.085 RESID 91 (K): HA 3.862 3.862 4.340 -0.478 RESID 91 (K): CA 58.605 58.605 58.638 -0.033 RESID 91 (K): CB 32.477 32.477 32.022 0.455 RESID 91 (K): H 8.218 8.218 7.623 0.595 RESID 92 (K): N 113.632 113.632 119.896 -6.264 RESID 92 (K): HA 4.053 4.053 4.092 -0.039 RESID 92 (K): CA 57.558 57.558 58.980 -1.422 RESID 92 (K): CB 31.934 31.934 32.332 -0.398 RESID 92 (K): H 6.984 6.984 7.475 -0.491 RESID 93 (L): N 119.104 119.104 117.073 2.031 RESID 93 (L): HA 4.290 4.290 4.335 -0.045 RESID 93 (L): CA 56.104 56.104 55.663 0.441 RESID 93 (L): CB 42.102 42.102 43.386 -1.284 RESID 93 (L): H 7.456 7.456 7.580 -0.124 RESID 94 (D): N 116.790 116.790 117.976 -1.186 RESID 94 (D): HA 4.556 4.556 4.721 -0.165 RESID 94 (D): CA 54.366 54.366 53.530 0.836 RESID 94 (D): CB 41.173 41.173 43.312 -2.139 RESID 94 (D): H 7.911 7.911 8.254 -0.343 RESID 95 (S): N 122.399 122.399 120.727 1.672 RESID 95 (S): HA 4.186 4.186 4.331 -0.145 RESID 95 (S): CA 61.472 61.472 60.623 0.849 RESID 95 (S): CB 62.568 62.568 63.341 -0.773 RESID 95 (S): H 8.894 8.894 8.753 0.141 RESID 96 (Q): N 120.800 120.800 122.527 -1.727 RESID 96 (Q): HA 3.862 3.862 4.076 -0.214 RESID 96 (Q): CA 58.151 58.151 57.579 0.572 RESID 96 (Q): CB 28.417 28.417 27.978 0.439 RESID 96 (Q): H 8.610 8.610 7.911 0.699 RESID 97 (I): N 117.387 117.387 117.589 -0.202 RESID 97 (I): HA 3.399 3.399 3.692 -0.293 RESID 97 (I): CA 65.831 65.831 63.472 2.359 RESID 97 (I): CB 38.274 38.274 38.092 0.182 RESID 97 (I): H 7.470 7.470 8.431 -0.961 RESID 98 (C): N 113.485 113.485 118.716 -5.231 RESID 98 (C): HA 5.071 5.071 4.390 0.681 RESID 98 (C): CA 61.973 61.973 59.202 2.771 RESID 98 (C): CB 48.586 48.586 28.344 20.242 RESID 98 (C): H 7.410 7.410 7.196 0.214 RESID 99 (E): N 119.123 119.123 119.571 -0.448 RESID 99 (E): HA 4.323 4.323 4.369 -0.046 RESID 99 (E): CA 56.726 56.726 56.000 0.726 RESID 99 (E): CB 29.979 29.979 28.717 1.262 RESID 99 (E): H 7.308 7.308 7.863 -0.555 RESID 100 (L): N 115.771 115.771 121.060 -5.289 RESID 100 (L): HA 4.297 4.297 4.056 0.241 RESID 100 (L): CA 55.682 55.682 55.880 -0.198 RESID 100 (L): CB 42.961 42.961 42.629 0.332 RESID 100 (L): H 6.496 6.496 7.272 -0.776 RESID 101 (K): N 125.672 125.672 114.687 10.985 RESID 101 (K): HA 4.594 4.594 4.035 0.559 RESID 101 (K): CA 55.350 55.350 56.531 -1.181 RESID 101 (K): CB 35.723 35.723 31.154 4.569 RESID 101 (K): H 8.575 8.575 8.095 0.480 RESID 102 (Y): N 120.395 120.395 121.489 -1.094 RESID 102 (Y): HA 4.382 4.382 4.452 -0.070 RESID 102 (Y): CA 60.024 60.024 58.115 1.909 RESID 102 (Y): CB 38.328 38.328 39.265 -0.937 RESID 102 (Y): H 8.756 8.756 8.249 0.507 RESID 103 (E): N 121.550 121.550 122.948 -1.398 RESID 103 (E): HA 4.392 4.392 4.379 0.013 RESID 103 (E): CA 56.327 56.327 56.389 -0.062 RESID 103 (E): CB 30.302 30.302 27.794 2.509 RESID 103 (E): H 8.835 8.835 9.125 -0.290 RESID 104 (K): N 122.957 122.957 124.607 -1.650 RESID 104 (K): HA 4.461 4.461 4.249 0.212 RESID 104 (K): CA 56.274 56.274 56.457 -0.183 RESID 104 (K): CB 33.047 33.047 30.883 2.164 RESID 104 (K): H 8.490 8.490 8.292 0.198 N HA C CA CB H RESID 3 (A): 3.100 0.072 ----- -0.401 -0.052 0.579 RESID 4 (G): 0.497 ----- ----- 0.783 ----- 0.156 RESID 5 (G): 0.518 ----- ----- -0.088 ----- 0.197 RESID 6 (R): 6.393 0.505 ----- -1.608 2.232 0.424 RESID 7 (P): ----- -0.225 ----- 1.215 1.047 ----- RESID 8 (G): 1.538 ----- ----- -0.906 ----- 0.568 RESID 9 (A): 3.387 -0.013 ----- -0.431 0.163 0.865 RESID 10 (D): 0.307 -0.043 ----- 0.079 -0.893 -0.239 RESID 11 (C): ----- 0.261 ----- -4.238 15.351 ----- RESID 12 (E): ----- 0.004 ----- 1.221 1.789 ----- RESID 13 (V): -1.197 0.162 ----- -1.896 -0.011 -1.138 RESID 14 (C): ----- -0.056 ----- -0.287 15.676 ----- RESID 15 (K): ----- 0.198 ----- -2.597 0.222 ----- RESID 16 (E): ----- 0.236 ----- -0.199 0.056 -0.085 RESID 17 (F): -0.510 0.042 ----- 0.630 1.310 1.155 RESID 18 (L): -3.695 0.286 ----- -0.668 -0.463 -0.368 RESID 19 (N): 1.090 0.455 ----- 0.174 -0.203 0.211 RESID 20 (R): 3.677 0.044 ----- 0.524 0.316 0.444 RESID 21 (F): 0.083 -0.013 ----- -1.337 -0.193 0.553 RESID 22 (Y): -1.541 -0.027 ----- -0.339 -0.261 -0.141 RESID 23 (K): -0.031 -0.204 ----- 0.620 0.648 -0.384 RESID 24 (S): -3.978 -0.086 ----- -1.187 -0.152 -0.157 RESID 25 (L): -2.023 -0.379 ----- 0.208 0.396 -0.380 RESID 26 (I): 1.380 0.145 ----- 0.608 0.463 1.048 RESID 27 (D): 2.858 0.013 ----- 0.457 -0.713 0.783 RESID 28 (R): -1.491 0.093 ----- 0.096 0.615 -0.554 RESID 29 (G): 2.457 ----- ----- 0.819 ----- 0.155 RESID 30 (V): 4.687 -0.488 ----- 0.435 0.248 0.327 RESID 31 (N): 4.656 0.154 ----- -0.012 0.763 0.508 RESID 32 (F): 7.736 -0.703 ----- 1.310 -2.983 0.722 RESID 33 (S): -0.967 -0.021 ----- 0.109 0.170 0.197 RESID 34 (L): -2.685 -0.170 ----- 1.583 0.005 0.016 RESID 35 (D): -1.353 -0.044 ----- -0.394 0.426 -0.071 RESID 36 (T): 0.300 -0.244 ----- -0.122 0.009 0.434 RESID 37 (I): -1.068 -0.368 ----- 0.000 -0.208 -0.290 RESID 38 (E): -2.100 -0.245 ----- 1.135 0.318 -0.081 RESID 39 (K): -2.779 -0.132 ----- 1.046 0.450 -0.179 RESID 40 (E): -1.837 -0.055 ----- -1.037 -0.952 0.104 RESID 41 (L): 4.164 -0.081 ----- -0.017 -1.401 0.714 RESID 42 (I): 0.115 0.051 ----- 0.173 0.200 0.076 RESID 43 (S): -2.623 0.142 ----- -0.176 -0.440 -0.487 RESID 44 (F): 2.961 -0.043 ----- -0.636 1.125 0.301 RESID 45 (C): -7.272 0.009 ----- -2.340 16.786 0.044 RESID 46 (L): 3.909 -0.171 ----- 1.202 -0.084 -0.164 RESID 47 (D): -3.232 0.082 ----- 0.368 0.319 -0.295 RESID 48 (T): -4.254 -0.041 ----- 0.297 1.722 -0.343 RESID 49 (K): -1.262 0.103 ----- -0.552 3.283 -0.470 RESID 50 (G): -0.969 ----- ----- -0.997 ----- 0.073 RESID 51 (K): 4.841 -0.060 ----- -0.594 0.664 0.600 RESID 52 (E): -2.440 -0.652 ----- 0.403 -1.053 -0.054 RESID 53 (N): -0.687 -0.349 ----- 1.119 0.784 -1.930 RESID 54 (R): -0.902 -0.362 ----- -0.211 -1.087 -0.776 RESID 55 (L): -2.914 -0.403 ----- 0.499 -1.757 0.047 RESID 56 (C): -0.388 -0.082 ----- 2.991 16.779 -0.035 RESID 57 (Y): 1.199 -0.059 ----- 0.266 -0.594 0.338 RESID 58 (Y): 6.587 -0.051 ----- -0.281 -0.020 1.215 RESID 59 (L): -1.812 -0.034 ----- -0.290 -0.334 0.640 RESID 60 (G): -2.014 ----- ----- -0.105 ----- -0.239 RESID 61 (A): -4.486 0.395 ----- -3.498 1.740 0.174 RESID 62 (T): 0.233 0.507 ----- -2.754 2.337 -0.137 RESID 63 (K): 3.587 0.197 ----- 0.100 0.839 0.924 RESID 64 (D): -0.682 0.012 ----- -1.361 -0.941 0.351 RESID 65 (A): 0.736 -0.371 ----- 1.474 -0.842 -0.029 RESID 66 (A): 2.728 0.194 ----- 0.002 -0.159 -0.082 RESID 67 (T): -4.261 0.430 ----- -3.959 1.184 -0.607 RESID 68 (K): -0.295 0.311 ----- -1.895 0.792 0.265 RESID 69 (I): ----- 0.384 ----- -2.005 0.174 ----- RESID 70 (L): ----- -0.067 ----- 0.612 -0.109 ----- RESID 71 (S): ----- 0.609 ----- -0.540 -0.400 ----- RESID 72 (E): ----- 0.173 ----- -2.466 -1.246 ----- RESID 73 (V): -1.100 0.025 ----- -1.174 0.988 0.343 RESID 74 (T): ----- -0.274 ----- -0.288 -1.185 ----- RESID 75 (R): ----- -0.030 ----- 2.262 1.109 ----- RESID 76 (P): ----- -0.063 ----- 0.775 -0.645 ----- RESID 77 (M): 1.116 0.218 ----- 3.473 1.627 -0.212 RESID 78 (S): 0.109 -0.158 ----- 1.892 -1.071 0.800 RESID 79 (V): -6.207 0.454 ----- -0.177 -4.824 -0.097 RESID 80 (H): -4.640 -0.506 ----- 0.566 -3.468 -0.299 RESID 81 (M): -3.393 -0.235 ----- 2.148 -1.269 -0.021 RESID 82 (P): ----- 0.181 ----- -1.573 2.069 ----- RESID 83 (A): 5.672 0.032 ----- 0.877 1.355 0.937 RESID 84 (M): -1.032 -0.242 ----- 0.715 0.087 1.168 RESID 85 (K): -0.092 -0.099 ----- 0.601 -0.651 -0.975 RESID 86 (I): -1.439 -0.036 ----- 0.775 -0.204 -0.131 RESID 87 (C): -0.171 -0.039 ----- -0.166 16.918 0.962 RESID 88 (E): -1.081 -0.223 ----- 1.038 -0.246 0.529 RESID 89 (K): -0.953 0.067 ----- -0.042 -0.658 -0.690 RESID 90 (L): 0.360 -0.118 ----- 0.519 -0.313 0.367 RESID 91 (K): -0.085 -0.478 ----- -0.033 0.455 0.595 RESID 92 (K): -6.264 -0.039 ----- -1.422 -0.398 -0.491 RESID 93 (L): 2.031 -0.045 ----- 0.441 -1.284 -0.124 RESID 94 (D): -1.186 -0.165 ----- 0.836 -2.139 -0.343 RESID 95 (S): 1.672 -0.145 ----- 0.849 -0.773 0.141 RESID 96 (Q): -1.727 -0.214 ----- 0.572 0.439 0.699 RESID 97 (I): -0.202 -0.293 ----- 2.359 0.182 -0.961 RESID 98 (C): -5.231 0.681 ----- 2.771 20.242 0.214 RESID 99 (E): -0.448 -0.046 ----- 0.726 1.262 -0.555 RESID 100 (L): -5.289 0.241 ----- -0.198 0.332 -0.776 RESID 101 (K): 10.985 0.559 ----- -1.181 4.569 0.480 RESID 102 (Y): -1.094 -0.070 ----- 1.909 -0.937 0.507 RESID 103 (E): -1.398 0.013 ----- -0.062 2.509 -0.290 RESID 104 (K): -1.650 0.212 ----- -0.183 2.164 0.198 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 89 Average Difference: 0.153 +/- 3.185 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 107 Average Difference: -0.023 +/- 0.274 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: 1.347 ppm Count: 103 Average Difference: 0.027 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 4.425 ppm Count: 97 Average Difference: -1.145 +/- 4.296 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 90 Average Difference: -0.074 +/- 0.561 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 122.226 -0.636 RESID 2 (E): HA 4.294 4.294 4.644 -0.350 RESID 2 (E): CA 56.517 56.517 56.039 0.478 RESID 2 (E): CB 30.151 30.151 32.405 -2.254 RESID 2 (E): H 8.621 8.621 8.319 0.302 RESID 3 (A): N 125.815 125.815 121.871 3.944 RESID 3 (A): HA 4.366 4.366 4.767 -0.401 RESID 3 (A): CA 52.657 52.657 51.471 1.187 RESID 3 (A): CB 18.947 18.947 20.827 -1.880 RESID 3 (A): H 8.598 8.598 9.759 -1.161 RESID 4 (G): N 108.386 108.386 107.710 0.676 RESID 4 (G): CA 45.137 45.137 46.084 -0.947 RESID 4 (G): H 8.487 8.487 7.813 0.674 RESID 5 (G): N 108.367 108.367 113.293 -4.926 RESID 5 (G): CA 44.754 44.754 44.658 0.096 RESID 5 (G): H 8.274 8.274 8.311 -0.037 RESID 6 (R): N 121.577 121.577 121.243 0.334 RESID 6 (R): HA 4.675 4.675 4.732 -0.057 RESID 6 (R): CA 53.881 53.881 52.892 0.989 RESID 6 (R): CB 30.135 30.135 30.756 -0.621 RESID 6 (R): H 8.297 8.297 8.059 0.238 RESID 7 (P): HA 4.491 4.491 4.580 -0.089 RESID 7 (P): CA 63.353 63.353 62.418 0.935 RESID 7 (P): CB 32.047 32.047 30.328 1.719 RESID 8 (G): N 109.658 109.658 108.756 0.902 RESID 8 (G): CA 45.088 45.088 46.074 -0.986 RESID 8 (G): H 8.660 8.660 8.188 0.472 RESID 9 (A): N 123.995 123.995 120.124 3.871 RESID 9 (A): HA 4.440 4.440 4.621 -0.181 RESID 9 (A): CA 51.797 51.797 52.792 -0.995 RESID 9 (A): CB 19.279 19.279 19.247 0.032 RESID 9 (A): H 8.200 8.200 7.848 0.352 RESID 10 (D): N 119.834 119.834 118.878 0.956 RESID 10 (D): HA 4.657 4.657 4.769 -0.112 RESID 10 (D): CA 54.540 54.540 54.594 -0.055 RESID 10 (D): CB 41.506 41.506 43.107 -1.601 RESID 10 (D): H 8.290 8.290 8.217 0.073 RESID 11 (C): HA 4.630 4.630 4.755 -0.125 RESID 11 (C): CA 54.758 54.758 58.822 -4.064 RESID 11 (C): CB 40.460 40.460 28.167 12.293 RESID 12 (E): HA 3.964 3.964 3.966 -0.002 RESID 12 (E): CA 61.377 61.377 60.401 0.976 RESID 12 (E): CB 31.255 31.255 29.731 1.524 RESID 13 (V): N 117.224 117.224 118.588 -1.364 RESID 13 (V): HA 3.746 3.746 3.665 0.081 RESID 13 (V): CA 65.046 65.046 66.769 -1.724 RESID 13 (V): CB 31.218 31.218 31.098 0.120 RESID 13 (V): H 7.040 7.040 7.999 -0.959 RESID 14 (C): HA 4.085 4.085 4.030 0.055 RESID 14 (C): CA 61.445 61.445 62.535 -1.090 RESID 14 (C): CB 41.219 41.219 25.361 15.858 RESID 15 (K): HA 4.059 4.059 4.102 -0.043 RESID 15 (K): CA 57.571 57.571 59.950 -2.379 RESID 15 (K): CB 32.250 32.250 32.242 0.008 RESID 16 (E): HA 4.331 4.331 4.117 0.214 RESID 16 (E): CA 59.174 59.174 59.846 -0.672 RESID 16 (E): CB 29.406 29.406 29.656 -0.250 RESID 16 (E): H 8.098 8.098 8.660 -0.562 RESID 17 (F): N 120.745 120.745 121.314 -0.569 RESID 17 (F): HA 4.315 4.315 4.637 -0.322 RESID 17 (F): CA 62.514 62.514 61.973 0.541 RESID 17 (F): CB 40.513 40.513 39.532 0.981 RESID 17 (F): H 9.126 9.126 8.294 0.832 RESID 18 (L): N 115.787 115.787 118.688 -2.901 RESID 18 (L): HA 4.143 4.143 4.042 0.101 RESID 18 (L): CA 57.877 57.877 58.140 -0.263 RESID 18 (L): CB 40.952 40.952 41.540 -0.588 RESID 18 (L): H 8.505 8.505 8.236 0.269 RESID 19 (N): N 117.635 117.635 117.873 -0.238 RESID 19 (N): HA 4.876 4.876 4.449 0.427 RESID 19 (N): CA 56.474 56.474 56.972 -0.499 RESID 19 (N): CB 38.328 38.328 38.970 -0.642 RESID 19 (N): H 8.405 8.405 8.457 -0.052 RESID 20 (R): N 122.851 122.851 118.923 3.928 RESID 20 (R): HA 4.117 4.117 4.065 0.052 RESID 20 (R): CA 60.289 60.289 59.361 0.928 RESID 20 (R): CB 30.455 30.455 30.111 0.344 RESID 20 (R): H 8.325 8.325 7.862 0.463 RESID 21 (F): N 121.774 121.774 121.378 0.396 RESID 21 (F): HA 3.280 3.280 3.054 0.227 RESID 21 (F): CA 59.011 59.011 59.645 -0.634 RESID 21 (F): CB 38.011 38.011 38.035 -0.024 RESID 21 (F): H 8.438 8.438 7.966 0.472 RESID 22 (Y): N 119.937 119.937 120.903 -0.966 RESID 22 (Y): HA 3.789 3.789 3.691 0.098 RESID 22 (Y): CA 61.652 61.652 61.997 -0.345 RESID 22 (Y): CB 38.274 38.274 38.238 0.036 RESID 22 (Y): H 8.708 8.708 8.118 0.590 RESID 23 (K): N 116.431 116.431 117.145 -0.714 RESID 23 (K): HA 3.859 3.859 3.784 0.075 RESID 23 (K): CA 59.143 59.143 58.719 0.424 RESID 23 (K): CB 32.217 32.217 31.470 0.747 RESID 23 (K): H 7.928 7.928 8.426 -0.498 RESID 24 (S): N 113.888 113.888 116.399 -2.511 RESID 24 (S): HA 4.325 4.325 4.181 0.144 RESID 24 (S): CA 61.016 61.016 61.696 -0.680 RESID 24 (S): CB 62.837 62.837 62.913 -0.076 RESID 24 (S): H 7.665 7.665 7.605 0.060 RESID 25 (L): N 119.663 119.663 122.647 -2.984 RESID 25 (L): HA 3.679 3.679 3.866 -0.187 RESID 25 (L): CA 57.505 57.505 58.186 -0.681 RESID 25 (L): CB 41.902 41.902 41.030 0.872 RESID 25 (L): H 7.573 7.573 7.883 -0.310 RESID 26 (I): N 119.781 119.781 118.708 1.073 RESID 26 (I): HA 3.856 3.856 3.570 0.286 RESID 26 (I): CA 63.549 63.549 63.710 -0.161 RESID 26 (I): CB 37.305 37.305 36.509 0.796 RESID 26 (I): H 8.094 8.094 7.538 0.556 RESID 27 (D): N 122.421 122.421 119.769 2.652 RESID 27 (D): HA 4.376 4.376 4.414 -0.038 RESID 27 (D): CA 57.020 57.020 56.394 0.626 RESID 27 (D): CB 40.080 40.080 41.166 -1.086 RESID 27 (D): H 9.091 9.091 7.760 1.331 RESID 28 (R): N 115.349 115.349 117.358 -2.009 RESID 28 (R): HA 4.305 4.305 4.307 -0.002 RESID 28 (R): CA 56.498 56.498 56.502 -0.004 RESID 28 (R): CB 31.613 31.613 30.808 0.805 RESID 28 (R): H 7.587 7.587 8.213 -0.626 RESID 29 (G): N 109.999 109.999 108.395 1.604 RESID 29 (G): CA 46.661 46.661 45.357 1.304 RESID 29 (G): H 7.909 7.909 7.882 0.027 RESID 30 (V): N 118.740 118.740 120.820 -2.080 RESID 30 (V): HA 3.759 3.759 4.404 -0.645 RESID 30 (V): CA 62.470 62.470 61.074 1.397 RESID 30 (V): CB 32.326 32.326 30.600 1.726 RESID 30 (V): H 7.701 7.701 8.066 -0.365 RESID 31 (N): N 123.250 123.250 124.579 -1.329 RESID 31 (N): HA 4.713 4.713 4.850 -0.137 RESID 31 (N): CA 53.488 53.488 52.422 1.066 RESID 31 (N): CB 39.211 39.211 39.878 -0.667 RESID 31 (N): H 8.498 8.498 8.046 0.452 RESID 32 (F): N 126.076 126.076 114.447 11.629 RESID 32 (F): HA 4.138 4.138 4.360 -0.222 RESID 32 (F): CA 58.647 58.647 59.156 -0.509 RESID 32 (F): CB 36.779 36.779 37.500 -0.721 RESID 32 (F): H 8.783 8.783 8.194 0.589 RESID 33 (S): N 115.958 115.958 114.523 1.435 RESID 33 (S): HA 4.736 4.736 4.649 0.087 RESID 33 (S): CA 56.745 56.745 57.653 -0.908 RESID 33 (S): CB 64.899 64.899 64.242 0.657 RESID 33 (S): H 7.699 7.699 7.563 0.136 RESID 34 (L): N 124.359 124.359 126.649 -2.290 RESID 34 (L): HA 3.853 3.853 3.946 -0.093 RESID 34 (L): CA 59.671 59.671 58.637 1.034 RESID 34 (L): CB 41.546 41.546 41.862 -0.316 RESID 34 (L): H 8.935 8.935 8.654 0.281 RESID 35 (D): N 115.345 115.345 117.259 -1.914 RESID 35 (D): HA 4.378 4.378 4.367 0.011 RESID 35 (D): CA 56.858 56.858 57.202 -0.344 RESID 35 (D): CB 40.160 40.160 40.629 -0.469 RESID 35 (D): H 8.575 8.575 8.525 0.050 RESID 36 (T): N 116.789 116.789 116.432 0.357 RESID 36 (T): HA 4.015 4.015 4.078 -0.063 RESID 36 (T): CA 66.069 66.069 66.098 -0.029 RESID 36 (T): CB 68.780 68.780 68.884 -0.104 RESID 36 (T): H 7.593 7.593 7.520 0.073 RESID 37 (I): N 120.685 120.685 121.550 -0.865 RESID 37 (I): HA 3.369 3.369 4.177 -0.808 RESID 37 (I): CA 65.800 65.800 63.161 2.639 RESID 37 (I): CB 37.091 37.091 36.108 0.984 RESID 37 (I): H 8.436 8.436 8.586 -0.150 RESID 38 (E): N 118.792 118.792 120.682 -1.890 RESID 38 (E): HA 3.678 3.678 3.871 -0.193 RESID 38 (E): CA 61.060 61.060 60.442 0.618 RESID 38 (E): CB 29.871 29.871 29.522 0.349 RESID 38 (E): H 8.122 8.122 7.898 0.224 RESID 39 (K): N 116.986 116.986 119.174 -2.188 RESID 39 (K): HA 3.961 3.961 4.112 -0.151 RESID 39 (K): CA 59.746 59.746 58.690 1.056 RESID 39 (K): CB 32.310 32.310 31.920 0.390 RESID 39 (K): H 7.586 7.586 7.469 0.117 RESID 40 (E): N 117.892 117.892 121.204 -3.312 RESID 40 (E): HA 4.205 4.205 4.159 0.046 RESID 40 (E): CA 58.359 58.359 60.001 -1.642 RESID 40 (E): CB 28.579 28.579 29.804 -1.225 RESID 40 (E): H 8.690 8.690 8.535 0.155 RESID 41 (L): N 125.830 125.830 120.160 5.670 RESID 41 (L): HA 3.547 3.547 3.729 -0.182 RESID 41 (L): CA 57.828 57.828 57.749 0.079 RESID 41 (L): CB 40.338 40.338 41.088 -0.750 RESID 41 (L): H 8.978 8.978 8.478 0.500 RESID 42 (I): N 119.900 119.900 120.409 -0.509 RESID 42 (I): HA 3.584 3.584 3.962 -0.378 RESID 42 (I): CA 65.832 65.832 65.442 0.391 RESID 42 (I): CB 37.790 37.790 37.857 -0.067 RESID 42 (I): H 7.884 7.884 7.950 -0.066 RESID 43 (S): N 114.071 114.071 116.620 -2.549 RESID 43 (S): HA 4.277 4.277 4.182 0.095 RESID 43 (S): CA 61.598 61.598 62.471 -0.873 RESID 43 (S): CB 62.767 62.767 63.048 -0.282 RESID 43 (S): H 7.791 7.791 8.595 -0.804 RESID 44 (F): N 125.036 125.036 121.863 3.173 RESID 44 (F): HA 4.329 4.329 4.419 -0.090 RESID 44 (F): CA 61.257 61.257 60.589 0.668 RESID 44 (F): CB 40.631 40.631 39.154 1.477 RESID 44 (F): H 9.060 9.060 8.331 0.729 RESID 45 (C): N 112.824 112.824 120.744 -7.920 RESID 45 (C): HA 4.606 4.606 4.413 0.193 RESID 45 (C): CA 59.236 59.236 61.999 -2.763 RESID 45 (C): CB 42.623 42.623 26.252 16.371 RESID 45 (C): H 8.254 8.254 8.250 0.004 RESID 46 (L): N 123.875 123.875 118.724 5.151 RESID 46 (L): HA 4.175 4.175 4.293 -0.118 RESID 46 (L): CA 58.151 58.151 56.894 1.257 RESID 46 (L): CB 42.252 42.252 41.160 1.092 RESID 46 (L): H 7.776 7.776 7.883 -0.107 RESID 47 (D): N 116.880 116.880 116.915 -0.035 RESID 47 (D): HA 4.910 4.910 4.478 0.432 RESID 47 (D): CA 53.585 53.585 56.079 -2.494 RESID 47 (D): CB 40.375 40.375 41.729 -1.354 RESID 47 (D): H 7.852 7.852 8.070 -0.218 RESID 48 (T): N 108.053 108.053 113.096 -5.043 RESID 48 (T): HA 4.461 4.461 3.991 0.470 RESID 48 (T): CA 60.844 60.844 62.056 -1.212 RESID 48 (T): CB 73.395 73.395 69.195 4.200 RESID 48 (T): H 7.139 7.139 7.295 -0.156 RESID 49 (K): N 118.308 118.308 119.163 -0.855 RESID 49 (K): HA 4.718 4.718 4.575 0.143 RESID 49 (K): CA 54.044 54.044 54.641 -0.597 RESID 49 (K): CB 36.570 36.570 33.288 3.282 RESID 49 (K): H 8.755 8.755 8.629 0.126 RESID 50 (G): N 108.996 108.996 110.281 -1.285 RESID 50 (G): CA 46.843 46.843 47.956 -1.113 RESID 50 (G): H 8.866 8.866 8.681 0.185 RESID 51 (K): N 126.155 126.155 121.037 5.118 RESID 51 (K): HA 3.970 3.970 4.060 -0.090 RESID 51 (K): CA 58.110 58.110 59.238 -1.128 RESID 51 (K): CB 32.619 32.619 31.817 0.802 RESID 51 (K): H 9.254 9.254 8.723 0.531 RESID 52 (E): N 116.496 116.496 119.269 -2.773 RESID 52 (E): HA 3.523 3.523 4.165 -0.642 RESID 52 (E): CA 59.390 59.390 59.514 -0.124 RESID 52 (E): CB 28.686 28.686 29.809 -1.123 RESID 52 (E): H 8.223 8.223 8.211 0.012 RESID 53 (N): N 119.000 119.000 118.230 0.770 RESID 53 (N): HA 4.384 4.384 4.933 -0.549 RESID 53 (N): CA 56.978 56.978 55.459 1.519 RESID 53 (N): CB 39.446 39.446 38.660 0.786 RESID 53 (N): H 6.840 6.840 8.782 -1.942 RESID 54 (R): N 118.480 118.480 119.249 -0.769 RESID 54 (R): HA 3.769 3.769 4.518 -0.749 RESID 54 (R): CA 57.397 57.397 57.029 0.368 RESID 54 (R): CB 28.740 28.740 30.271 -1.531 RESID 54 (R): H 7.456 7.456 7.852 -0.396 RESID 55 (L): N 118.688 118.688 122.540 -3.852 RESID 55 (L): HA 3.808 3.808 4.340 -0.532 RESID 55 (L): CA 58.459 58.459 58.110 0.349 RESID 55 (L): CB 40.120 40.120 41.969 -1.849 RESID 55 (L): H 7.843 7.843 8.100 -0.257 RESID 56 (C): N 115.905 115.905 116.547 -0.642 RESID 56 (C): HA 3.873 3.873 3.920 -0.047 RESID 56 (C): CA 63.037 63.037 60.600 2.437 RESID 56 (C): CB 41.905 41.905 25.058 16.847 RESID 56 (C): H 7.752 7.752 8.498 -0.746 RESID 57 (Y): N 121.810 121.810 120.438 1.372 RESID 57 (Y): HA 4.143 4.143 4.047 0.096 RESID 57 (Y): CA 61.315 61.315 62.084 -0.769 RESID 57 (Y): CB 37.054 37.054 37.630 -0.576 RESID 57 (Y): H 7.911 7.911 7.543 0.368 RESID 58 (Y): N 121.916 121.916 116.991 4.925 RESID 58 (Y): HA 4.375 4.375 4.291 0.084 RESID 58 (Y): CA 59.009 59.009 60.649 -1.640 RESID 58 (Y): CB 38.024 38.024 38.737 -0.713 RESID 58 (Y): H 8.334 8.334 7.526 0.808 RESID 59 (L): N 114.461 114.461 115.320 -0.859 RESID 59 (L): HA 4.120 4.120 4.043 0.077 RESID 59 (L): CA 55.229 55.229 55.616 -0.387 RESID 59 (L): CB 42.045 42.045 41.841 0.204 RESID 59 (L): H 8.079 8.079 8.221 -0.142 RESID 60 (G): N 102.559 102.559 104.542 -1.983 RESID 60 (G): CA 45.572 45.572 45.156 0.416 RESID 60 (G): H 7.562 7.562 7.594 -0.032 RESID 61 (A): N 120.327 120.327 120.596 -0.269 RESID 61 (A): HA 4.401 4.401 4.564 -0.163 RESID 61 (A): CA 51.265 51.265 51.203 0.062 RESID 61 (A): CB 20.337 20.337 20.313 0.024 RESID 61 (A): H 7.995 7.995 8.388 -0.393 RESID 62 (T): N 106.895 106.895 111.565 -4.670 RESID 62 (T): HA 4.518 4.518 4.447 0.071 RESID 62 (T): CA 59.982 59.982 60.342 -0.360 RESID 62 (T): CB 70.540 70.540 71.084 -0.544 RESID 62 (T): H 7.156 7.156 7.508 -0.352 RESID 63 (K): N 121.251 121.251 124.768 -3.517 RESID 63 (K): HA 4.097 4.097 4.214 -0.117 RESID 63 (K): CA 58.272 58.272 57.383 0.889 RESID 63 (K): CB 32.155 32.155 32.346 -0.191 RESID 63 (K): H 8.626 8.626 8.638 -0.012 RESID 64 (D): N 116.607 116.607 118.734 -2.127 RESID 64 (D): HA 4.557 4.557 4.692 -0.135 RESID 64 (D): CA 53.902 53.902 54.694 -0.792 RESID 64 (D): CB 40.106 40.106 41.418 -1.312 RESID 64 (D): H 8.441 8.441 7.663 0.778 RESID 65 (A): N 122.486 122.486 121.308 1.178 RESID 65 (A): HA 4.085 4.085 4.785 -0.700 RESID 65 (A): CA 52.549 52.549 50.691 1.858 RESID 65 (A): CB 19.557 19.557 21.396 -1.839 RESID 65 (A): H 7.368 7.368 7.250 0.118 RESID 66 (A): N 124.171 124.171 121.565 2.606 RESID 66 (A): HA 4.444 4.444 4.219 0.225 RESID 66 (A): CA 52.471 52.471 52.707 -0.236 RESID 66 (A): CB 19.265 19.265 18.544 0.721 RESID 66 (A): H 8.300 8.300 8.667 -0.367 RESID 67 (T): N 111.638 111.638 120.156 -8.518 RESID 67 (T): HA 4.496 4.496 4.177 0.319 RESID 67 (T): CA 60.881 60.881 64.618 -3.737 RESID 67 (T): CB 70.199 70.199 69.081 1.118 RESID 67 (T): H 7.730 7.730 8.465 -0.735 RESID 68 (K): N 121.732 121.732 122.533 -0.801 RESID 68 (K): HA 4.536 4.536 4.106 0.430 RESID 68 (K): CA 56.562 56.562 59.528 -2.966 RESID 68 (K): CB 33.099 33.099 32.233 0.866 RESID 68 (K): H 8.502 8.502 8.139 0.363 RESID 69 (I): HA 4.339 4.339 3.899 0.440 RESID 69 (I): CA 61.706 61.706 63.076 -1.370 RESID 69 (I): CB 37.800 37.800 37.730 0.070 RESID 70 (L): HA 4.131 4.131 4.194 -0.063 RESID 70 (L): CA 58.616 58.616 57.968 0.648 RESID 70 (L): CB 41.738 41.738 41.818 -0.080 RESID 71 (S): HA 4.817 4.817 4.261 0.556 RESID 71 (S): CA 60.667 60.667 61.515 -0.848 RESID 71 (S): CB 62.646 62.646 62.796 -0.150 RESID 72 (E): HA 4.264 4.264 4.150 0.114 RESID 72 (E): CA 56.629 56.629 59.000 -2.371 RESID 72 (E): CB 28.247 28.247 29.601 -1.353 RESID 73 (V): N 114.786 114.786 118.984 -4.198 RESID 73 (V): HA 4.102 4.102 3.794 0.308 RESID 73 (V): CA 63.741 63.741 66.199 -2.458 RESID 73 (V): CB 33.265 33.265 30.710 2.555 RESID 73 (V): H 7.812 7.812 8.564 -0.752 RESID 74 (T): HA 3.767 3.767 3.945 -0.178 RESID 74 (T): CA 65.584 65.584 65.794 -0.210 RESID 74 (T): CB 67.470 67.470 68.564 -1.094 RESID 75 (R): HA 4.246 4.246 4.246 0.000 RESID 75 (R): CA 61.383 61.383 59.623 1.760 RESID 75 (R): CB 28.620 28.620 27.943 0.677 RESID 76 (P): HA 4.485 4.485 4.475 0.010 RESID 76 (P): CA 65.697 65.697 64.641 1.056 RESID 76 (P): CB 30.895 30.895 31.941 -1.046 RESID 77 (M): N 117.583 117.583 118.476 -0.893 RESID 77 (M): HA 4.684 4.684 4.343 0.341 RESID 77 (M): CA 59.347 59.347 56.857 2.490 RESID 77 (M): CB 32.996 32.996 32.130 0.866 RESID 77 (M): H 7.685 7.685 8.461 -0.776 RESID 78 (S): N 114.578 114.578 114.150 0.428 RESID 78 (S): HA 4.226 4.226 4.198 0.028 RESID 78 (S): CA 61.922 61.922 60.130 1.792 RESID 78 (S): CB 62.406 62.406 63.545 -1.139 RESID 78 (S): H 8.285 8.285 7.656 0.629 RESID 79 (V): N 111.248 111.248 118.553 -7.305 RESID 79 (V): HA 4.751 4.751 3.799 0.952 RESID 79 (V): CA 60.126 60.126 59.256 0.870 RESID 79 (V): CB 30.346 30.346 34.162 -3.816 RESID 79 (V): H 7.004 7.004 7.569 -0.565 RESID 80 (H): N 116.703 116.703 120.253 -3.550 RESID 80 (H): HA 4.116 4.116 4.415 -0.299 RESID 80 (H): CA 56.826 56.826 60.312 -3.486 RESID 80 (H): CB 25.889 25.889 30.182 -4.293 RESID 80 (H): H 8.289 8.289 8.550 -0.261 RESID 81 (M): N 120.978 120.978 116.618 4.360 RESID 81 (M): HA 4.512 4.512 4.356 0.156 RESID 81 (M): CA 55.007 55.007 55.405 -0.398 RESID 81 (M): CB 33.265 33.265 32.208 1.057 RESID 81 (M): H 8.006 8.006 8.129 -0.123 RESID 82 (P): HA 4.341 4.341 4.190 0.151 RESID 82 (P): CA 63.236 63.236 64.619 -1.383 RESID 82 (P): CB 32.663 32.663 30.855 1.808 RESID 83 (A): N 126.545 126.545 120.826 5.719 RESID 83 (A): HA 3.946 3.946 3.801 0.145 RESID 83 (A): CA 55.973 55.973 55.209 0.763 RESID 83 (A): CB 19.475 19.475 18.173 1.302 RESID 83 (A): H 9.196 9.196 7.896 1.300 RESID 84 (M): N 114.734 114.734 116.448 -1.714 RESID 84 (M): HA 4.024 4.024 4.454 -0.430 RESID 84 (M): CA 58.812 58.812 57.438 1.374 RESID 84 (M): CB 32.242 32.242 31.164 1.078 RESID 84 (M): H 9.289 9.289 7.741 1.548 RESID 85 (K): N 116.490 116.490 120.110 -3.620 RESID 85 (K): HA 4.174 4.174 4.082 0.092 RESID 85 (K): CA 58.116 58.116 58.993 -0.877 RESID 85 (K): CB 31.793 31.793 31.780 0.012 RESID 85 (K): H 6.997 6.997 8.477 -1.480 RESID 86 (I): N 120.561 120.561 119.674 0.887 RESID 86 (I): HA 3.615 3.615 3.731 -0.116 RESID 86 (I): CA 66.278 66.278 64.518 1.760 RESID 86 (I): CB 37.520 37.520 37.593 -0.073 RESID 86 (I): H 7.875 7.875 7.463 0.412 RESID 87 (C): N 117.323 117.323 119.794 -2.471 RESID 87 (C): HA 4.076 4.076 4.127 -0.051 RESID 87 (C): CA 61.060 61.060 62.566 -1.506 RESID 87 (C): CB 42.733 42.733 25.771 16.962 RESID 87 (C): H 8.643 8.643 7.793 0.850 RESID 88 (E): N 118.070 118.070 120.441 -2.371 RESID 88 (E): HA 3.948 3.948 3.998 -0.050 RESID 88 (E): CA 59.763 59.763 59.600 0.163 RESID 88 (E): CB 29.764 29.764 29.140 0.624 RESID 88 (E): H 8.045 8.045 7.830 0.215 RESID 89 (K): N 119.719 119.719 119.145 0.574 RESID 89 (K): HA 4.138 4.138 4.128 0.010 RESID 89 (K): CA 59.130 59.130 58.422 0.709 RESID 89 (K): CB 31.703 31.703 32.286 -0.583 RESID 89 (K): H 7.530 7.530 8.097 -0.567 RESID 90 (L): N 119.550 119.550 121.162 -1.612 RESID 90 (L): HA 3.965 3.965 3.963 0.002 RESID 90 (L): CA 57.343 57.343 57.635 -0.292 RESID 90 (L): CB 40.991 40.991 41.698 -0.707 RESID 90 (L): H 8.422 8.422 8.260 0.162 RESID 91 (K): N 119.180 119.180 118.246 0.934 RESID 91 (K): HA 3.862 3.862 4.377 -0.515 RESID 91 (K): CA 58.605 58.605 58.707 -0.102 RESID 91 (K): CB 32.477 32.477 32.044 0.433 RESID 91 (K): H 8.218 8.218 7.955 0.264 RESID 92 (K): N 113.632 113.632 119.091 -5.459 RESID 92 (K): HA 4.053 4.053 4.119 -0.066 RESID 92 (K): CA 57.558 57.558 58.749 -1.191 RESID 92 (K): CB 31.934 31.934 32.277 -0.343 RESID 92 (K): H 6.984 6.984 7.448 -0.464 RESID 93 (L): N 119.104 119.104 118.570 0.534 RESID 93 (L): HA 4.290 4.290 4.310 -0.020 RESID 93 (L): CA 56.104 56.104 56.327 -0.223 RESID 93 (L): CB 42.102 42.102 43.285 -1.183 RESID 93 (L): H 7.456 7.456 7.477 -0.021 RESID 94 (D): N 116.790 116.790 117.718 -0.928 RESID 94 (D): HA 4.556 4.556 4.742 -0.186 RESID 94 (D): CA 54.366 54.366 53.306 1.060 RESID 94 (D): CB 41.173 41.173 43.211 -2.038 RESID 94 (D): H 7.911 7.911 8.358 -0.447 RESID 95 (S): N 122.399 122.399 119.976 2.423 RESID 95 (S): HA 4.186 4.186 4.460 -0.274 RESID 95 (S): CA 61.472 61.472 60.932 0.540 RESID 95 (S): CB 62.568 62.568 63.515 -0.947 RESID 95 (S): H 8.894 8.894 8.824 0.070 RESID 96 (Q): N 120.800 120.800 121.310 -0.510 RESID 96 (Q): HA 3.862 3.862 4.158 -0.296 RESID 96 (Q): CA 58.151 58.151 56.918 1.233 RESID 96 (Q): CB 28.417 28.417 28.313 0.104 RESID 96 (Q): H 8.610 8.610 8.184 0.426 RESID 97 (I): N 117.387 117.387 119.295 -1.908 RESID 97 (I): HA 3.399 3.399 3.414 -0.015 RESID 97 (I): CA 65.831 65.831 63.440 2.392 RESID 97 (I): CB 38.274 38.274 37.962 0.312 RESID 97 (I): H 7.470 7.470 8.153 -0.683 RESID 98 (C): N 113.485 113.485 116.647 -3.162 RESID 98 (C): HA 5.071 5.071 4.336 0.735 RESID 98 (C): CA 61.973 61.973 59.134 2.839 RESID 98 (C): CB 48.586 48.586 26.703 21.883 RESID 98 (C): H 7.410 7.410 7.599 -0.189 RESID 99 (E): N 119.123 119.123 119.653 -0.530 RESID 99 (E): HA 4.323 4.323 4.197 0.126 RESID 99 (E): CA 56.726 56.726 58.304 -1.578 RESID 99 (E): CB 29.979 29.979 29.649 0.330 RESID 99 (E): H 7.308 7.308 7.203 0.105 RESID 100 (L): N 115.771 115.771 116.457 -0.686 RESID 100 (L): HA 4.297 4.297 3.750 0.547 RESID 100 (L): CA 55.682 55.682 56.877 -1.195 RESID 100 (L): CB 42.961 42.961 40.999 1.962 RESID 100 (L): H 6.496 6.496 8.058 -1.562 RESID 101 (K): N 125.672 125.672 116.552 9.120 RESID 101 (K): HA 4.594 4.594 3.843 0.751 RESID 101 (K): CA 55.350 55.350 56.762 -1.412 RESID 101 (K): CB 35.723 35.723 30.406 5.317 RESID 101 (K): H 8.575 8.575 8.005 0.570 RESID 102 (Y): N 120.395 120.395 122.923 -2.528 RESID 102 (Y): HA 4.382 4.382 4.176 0.206 RESID 102 (Y): CA 60.024 60.024 61.514 -1.490 RESID 102 (Y): CB 38.328 38.328 38.749 -0.421 RESID 102 (Y): H 8.756 8.756 8.840 -0.084 RESID 103 (E): N 121.550 121.550 115.131 6.419 RESID 103 (E): HA 4.392 4.392 4.614 -0.222 RESID 103 (E): CA 56.327 56.327 56.238 0.089 RESID 103 (E): CB 30.302 30.302 32.178 -1.877 RESID 103 (E): H 8.835 8.835 8.385 0.450 RESID 104 (K): N 122.957 122.957 119.461 3.496 RESID 104 (K): HA 4.461 4.461 4.532 -0.071 RESID 104 (K): CA 56.274 56.274 56.524 -0.250 RESID 104 (K): CB 33.047 33.047 33.752 -0.705 RESID 104 (K): H 8.490 8.490 8.532 -0.042 N HA C CA CB H RESID 3 (A): 3.944 -0.401 ----- 1.187 -1.880 -1.161 RESID 4 (G): 0.676 ----- ----- -0.947 ----- 0.674 RESID 5 (G): -4.926 ----- ----- 0.096 ----- -0.037 RESID 6 (R): 0.334 -0.057 ----- 0.989 -0.621 0.238 RESID 7 (P): ----- -0.089 ----- 0.935 1.719 ----- RESID 8 (G): 0.902 ----- ----- -0.986 ----- 0.472 RESID 9 (A): 3.871 -0.181 ----- -0.995 0.032 0.352 RESID 10 (D): 0.956 -0.112 ----- -0.055 -1.601 0.073 RESID 11 (C): ----- -0.125 ----- -4.064 12.293 ----- RESID 12 (E): ----- -0.002 ----- 0.976 1.524 ----- RESID 13 (V): -1.364 0.081 ----- -1.724 0.120 -0.959 RESID 14 (C): ----- 0.055 ----- -1.090 15.858 ----- RESID 15 (K): ----- -0.043 ----- -2.379 0.008 ----- RESID 16 (E): ----- 0.214 ----- -0.672 -0.250 -0.562 RESID 17 (F): -0.569 -0.322 ----- 0.541 0.981 0.832 RESID 18 (L): -2.901 0.101 ----- -0.263 -0.588 0.269 RESID 19 (N): -0.238 0.427 ----- -0.499 -0.642 -0.052 RESID 20 (R): 3.928 0.052 ----- 0.928 0.344 0.463 RESID 21 (F): 0.396 0.227 ----- -0.634 -0.024 0.472 RESID 22 (Y): -0.966 0.098 ----- -0.345 0.036 0.590 RESID 23 (K): -0.714 0.075 ----- 0.424 0.747 -0.498 RESID 24 (S): -2.511 0.144 ----- -0.680 -0.076 0.060 RESID 25 (L): -2.984 -0.187 ----- -0.681 0.872 -0.310 RESID 26 (I): 1.073 0.286 ----- -0.161 0.796 0.556 RESID 27 (D): 2.652 -0.038 ----- 0.626 -1.086 1.331 RESID 28 (R): -2.009 -0.002 ----- -0.004 0.805 -0.626 RESID 29 (G): 1.604 ----- ----- 1.304 ----- 0.027 RESID 30 (V): -2.080 -0.645 ----- 1.397 1.726 -0.365 RESID 31 (N): -1.329 -0.137 ----- 1.066 -0.667 0.452 RESID 32 (F): 11.629 -0.222 ----- -0.509 -0.721 0.589 RESID 33 (S): 1.435 0.087 ----- -0.908 0.657 0.136 RESID 34 (L): -2.290 -0.093 ----- 1.034 -0.316 0.281 RESID 35 (D): -1.914 0.011 ----- -0.344 -0.469 0.050 RESID 36 (T): 0.357 -0.063 ----- -0.029 -0.104 0.073 RESID 37 (I): -0.865 -0.808 ----- 2.639 0.984 -0.150 RESID 38 (E): -1.890 -0.193 ----- 0.618 0.349 0.224 RESID 39 (K): -2.188 -0.151 ----- 1.056 0.390 0.117 RESID 40 (E): -3.312 0.046 ----- -1.642 -1.225 0.155 RESID 41 (L): 5.670 -0.182 ----- 0.079 -0.750 0.500 RESID 42 (I): -0.509 -0.378 ----- 0.391 -0.067 -0.066 RESID 43 (S): -2.549 0.095 ----- -0.873 -0.282 -0.804 RESID 44 (F): 3.173 -0.090 ----- 0.668 1.477 0.729 RESID 45 (C): -7.920 0.193 ----- -2.763 16.371 0.004 RESID 46 (L): 5.151 -0.118 ----- 1.257 1.092 -0.107 RESID 47 (D): -0.035 0.432 ----- -2.494 -1.354 -0.218 RESID 48 (T): -5.043 0.470 ----- -1.212 4.200 -0.156 RESID 49 (K): -0.855 0.143 ----- -0.597 3.282 0.126 RESID 50 (G): -1.285 ----- ----- -1.113 ----- 0.185 RESID 51 (K): 5.118 -0.090 ----- -1.128 0.802 0.531 RESID 52 (E): -2.773 -0.642 ----- -0.124 -1.123 0.012 RESID 53 (N): 0.770 -0.549 ----- 1.519 0.786 -1.942 RESID 54 (R): -0.769 -0.749 ----- 0.368 -1.531 -0.396 RESID 55 (L): -3.852 -0.532 ----- 0.349 -1.849 -0.257 RESID 56 (C): -0.642 -0.047 ----- 2.437 16.847 -0.746 RESID 57 (Y): 1.372 0.096 ----- -0.769 -0.576 0.368 RESID 58 (Y): 4.925 0.084 ----- -1.640 -0.713 0.808 RESID 59 (L): -0.859 0.077 ----- -0.387 0.204 -0.142 RESID 60 (G): -1.983 ----- ----- 0.416 ----- -0.032 RESID 61 (A): -0.269 -0.163 ----- 0.062 0.024 -0.393 RESID 62 (T): -4.670 0.071 ----- -0.360 -0.544 -0.352 RESID 63 (K): -3.517 -0.117 ----- 0.889 -0.191 -0.012 RESID 64 (D): -2.127 -0.135 ----- -0.792 -1.312 0.778 RESID 65 (A): 1.178 -0.700 ----- 1.858 -1.839 0.118 RESID 66 (A): 2.606 0.225 ----- -0.236 0.721 -0.367 RESID 67 (T): -8.518 0.319 ----- -3.737 1.118 -0.735 RESID 68 (K): -0.801 0.430 ----- -2.966 0.866 0.363 RESID 69 (I): ----- 0.440 ----- -1.370 0.070 ----- RESID 70 (L): ----- -0.063 ----- 0.648 -0.080 ----- RESID 71 (S): ----- 0.556 ----- -0.848 -0.150 ----- RESID 72 (E): ----- 0.114 ----- -2.371 -1.353 ----- RESID 73 (V): -4.198 0.308 ----- -2.458 2.555 -0.752 RESID 74 (T): ----- -0.178 ----- -0.210 -1.094 ----- RESID 75 (R): ----- 0.000 ----- 1.760 0.677 ----- RESID 76 (P): ----- 0.010 ----- 1.056 -1.046 ----- RESID 77 (M): -0.893 0.341 ----- 2.490 0.866 -0.776 RESID 78 (S): 0.428 0.028 ----- 1.792 -1.139 0.629 RESID 79 (V): -7.305 0.952 ----- 0.870 -3.816 -0.565 RESID 80 (H): -3.550 -0.299 ----- -3.486 -4.293 -0.261 RESID 81 (M): 4.360 0.156 ----- -0.398 1.057 -0.123 RESID 82 (P): ----- 0.151 ----- -1.383 1.808 ----- RESID 83 (A): 5.719 0.145 ----- 0.763 1.302 1.300 RESID 84 (M): -1.714 -0.430 ----- 1.374 1.078 1.548 RESID 85 (K): -3.620 0.092 ----- -0.877 0.012 -1.480 RESID 86 (I): 0.887 -0.116 ----- 1.760 -0.073 0.412 RESID 87 (C): -2.471 -0.051 ----- -1.506 16.962 0.850 RESID 88 (E): -2.371 -0.050 ----- 0.163 0.624 0.215 RESID 89 (K): 0.574 0.010 ----- 0.709 -0.583 -0.567 RESID 90 (L): -1.612 0.002 ----- -0.292 -0.707 0.162 RESID 91 (K): 0.934 -0.515 ----- -0.102 0.433 0.264 RESID 92 (K): -5.459 -0.066 ----- -1.191 -0.343 -0.464 RESID 93 (L): 0.534 -0.020 ----- -0.223 -1.183 -0.021 RESID 94 (D): -0.928 -0.186 ----- 1.060 -2.038 -0.447 RESID 95 (S): 2.423 -0.274 ----- 0.540 -0.947 0.070 RESID 96 (Q): -0.510 -0.296 ----- 1.233 0.104 0.426 RESID 97 (I): -1.908 -0.015 ----- 2.392 0.312 -0.683 RESID 98 (C): -3.162 0.735 ----- 2.839 21.883 -0.189 RESID 99 (E): -0.530 0.126 ----- -1.578 0.330 0.105 RESID 100 (L): -0.686 0.547 ----- -1.195 1.962 -1.562 RESID 101 (K): 9.120 0.751 ----- -1.412 5.317 0.570 RESID 102 (Y): -2.528 0.206 ----- -1.490 -0.421 -0.084 RESID 103 (E): 6.419 -0.222 ----- 0.089 -1.877 0.450 RESID 104 (K): 3.496 -0.071 ----- -0.250 -0.705 -0.042 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 89 Average Difference: 0.331 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 107 Average Difference: -0.013 +/- 0.312 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: 1.379 ppm Count: 103 Average Difference: 0.149 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 4.426 ppm Count: 97 Average Difference: -1.019 +/- 4.330 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 90 Average Difference: -0.009 +/- 0.594 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 120.013 1.577 RESID 2 (E): HA 4.294 4.294 4.077 0.217 RESID 2 (E): CA 56.517 56.517 57.449 -0.932 RESID 2 (E): CB 30.151 30.151 29.652 0.499 RESID 2 (E): H 8.621 8.621 8.749 -0.128 RESID 3 (A): N 125.815 125.815 128.969 -3.154 RESID 3 (A): HA 4.366 4.366 4.506 -0.140 RESID 3 (A): CA 52.657 52.657 51.925 0.732 RESID 3 (A): CB 18.947 18.947 19.128 -0.181 RESID 3 (A): H 8.598 8.598 8.337 0.261 RESID 4 (G): N 108.386 108.386 107.676 0.710 RESID 4 (G): CA 45.137 45.137 45.099 0.039 RESID 4 (G): H 8.487 8.487 8.275 0.212 RESID 5 (G): N 108.367 108.367 106.799 1.568 RESID 5 (G): CA 44.754 44.754 44.653 0.101 RESID 5 (G): H 8.274 8.274 7.883 0.391 RESID 6 (R): N 121.577 121.577 120.686 0.891 RESID 6 (R): HA 4.675 4.675 4.208 0.467 RESID 6 (R): CA 53.881 53.881 54.800 -0.919 RESID 6 (R): CB 30.135 30.135 29.736 0.399 RESID 6 (R): H 8.297 8.297 8.914 -0.617 RESID 7 (P): HA 4.491 4.491 4.679 -0.188 RESID 7 (P): CA 63.353 63.353 61.888 1.465 RESID 7 (P): CB 32.047 32.047 30.351 1.696 RESID 8 (G): N 109.658 109.658 106.936 2.722 RESID 8 (G): CA 45.088 45.088 45.654 -0.566 RESID 8 (G): H 8.660 8.660 8.080 0.580 RESID 9 (A): N 123.995 123.995 120.999 2.996 RESID 9 (A): HA 4.440 4.440 4.508 -0.068 RESID 9 (A): CA 51.797 51.797 52.344 -0.547 RESID 9 (A): CB 19.279 19.279 19.065 0.214 RESID 9 (A): H 8.200 8.200 7.422 0.778 RESID 10 (D): N 119.834 119.834 120.058 -0.224 RESID 10 (D): HA 4.657 4.657 4.720 -0.063 RESID 10 (D): CA 54.540 54.540 54.578 -0.037 RESID 10 (D): CB 41.506 41.506 43.078 -1.572 RESID 10 (D): H 8.290 8.290 8.470 -0.180 RESID 11 (C): HA 4.630 4.630 4.534 0.096 RESID 11 (C): CA 54.758 54.758 59.563 -4.805 RESID 11 (C): CB 40.460 40.460 27.168 13.292 RESID 12 (E): HA 3.964 3.964 3.979 -0.015 RESID 12 (E): CA 61.377 61.377 60.323 1.054 RESID 12 (E): CB 31.255 31.255 29.353 1.902 RESID 13 (V): N 117.224 117.224 118.859 -1.635 RESID 13 (V): HA 3.746 3.746 3.701 0.045 RESID 13 (V): CA 65.046 65.046 66.300 -1.254 RESID 13 (V): CB 31.218 31.218 31.486 -0.268 RESID 13 (V): H 7.040 7.040 7.786 -0.746 RESID 14 (C): HA 4.085 4.085 4.174 -0.089 RESID 14 (C): CA 61.445 61.445 61.876 -0.430 RESID 14 (C): CB 41.219 41.219 25.509 15.710 RESID 15 (K): HA 4.059 4.059 4.018 0.041 RESID 15 (K): CA 57.571 57.571 60.064 -2.493 RESID 15 (K): CB 32.250 32.250 32.142 0.108 RESID 16 (E): HA 4.331 4.331 4.128 0.203 RESID 16 (E): CA 59.174 59.174 59.665 -0.491 RESID 16 (E): CB 29.406 29.406 29.468 -0.062 RESID 16 (E): H 8.098 8.098 8.636 -0.538 RESID 17 (F): N 120.745 120.745 121.138 -0.393 RESID 17 (F): HA 4.315 4.315 4.319 -0.004 RESID 17 (F): CA 62.514 62.514 61.908 0.606 RESID 17 (F): CB 40.513 40.513 39.155 1.358 RESID 17 (F): H 9.126 9.126 8.156 0.970 RESID 18 (L): N 115.787 115.787 118.960 -3.173 RESID 18 (L): HA 4.143 4.143 3.700 0.443 RESID 18 (L): CA 57.877 57.877 58.158 -0.281 RESID 18 (L): CB 40.952 40.952 41.426 -0.474 RESID 18 (L): H 8.505 8.505 8.374 0.131 RESID 19 (N): N 117.635 117.635 117.494 0.141 RESID 19 (N): HA 4.876 4.876 4.367 0.509 RESID 19 (N): CA 56.474 56.474 56.850 -0.376 RESID 19 (N): CB 38.328 38.328 38.917 -0.589 RESID 19 (N): H 8.405 8.405 8.334 0.071 RESID 20 (R): N 122.851 122.851 118.754 4.097 RESID 20 (R): HA 4.117 4.117 4.092 0.025 RESID 20 (R): CA 60.289 60.289 59.459 0.830 RESID 20 (R): CB 30.455 30.455 30.113 0.342 RESID 20 (R): H 8.325 8.325 8.264 0.061 RESID 21 (F): N 121.774 121.774 121.962 -0.188 RESID 21 (F): HA 3.280 3.280 3.278 0.002 RESID 21 (F): CA 59.011 59.011 61.027 -2.016 RESID 21 (F): CB 38.011 38.011 38.201 -0.190 RESID 21 (F): H 8.438 8.438 8.497 -0.059 RESID 22 (Y): N 119.937 119.937 121.205 -1.268 RESID 22 (Y): HA 3.789 3.789 3.759 0.030 RESID 22 (Y): CA 61.652 61.652 61.881 -0.229 RESID 22 (Y): CB 38.274 38.274 38.317 -0.043 RESID 22 (Y): H 8.708 8.708 8.375 0.333 RESID 23 (K): N 116.431 116.431 117.435 -1.004 RESID 23 (K): HA 3.859 3.859 3.701 0.158 RESID 23 (K): CA 59.143 59.143 58.563 0.580 RESID 23 (K): CB 32.217 32.217 31.298 0.919 RESID 23 (K): H 7.928 7.928 8.385 -0.457 RESID 24 (S): N 113.888 113.888 117.921 -4.033 RESID 24 (S): HA 4.325 4.325 4.128 0.197 RESID 24 (S): CA 61.016 61.016 62.623 -1.607 RESID 24 (S): CB 62.837 62.837 62.713 0.124 RESID 24 (S): H 7.665 7.665 7.724 -0.059 RESID 25 (L): N 119.663 119.663 121.984 -2.321 RESID 25 (L): HA 3.679 3.679 3.789 -0.110 RESID 25 (L): CA 57.505 57.505 58.179 -0.674 RESID 25 (L): CB 41.902 41.902 40.900 1.002 RESID 25 (L): H 7.573 7.573 7.840 -0.267 RESID 26 (I): N 119.781 119.781 119.489 0.292 RESID 26 (I): HA 3.856 3.856 3.538 0.318 RESID 26 (I): CA 63.549 63.549 63.726 -0.177 RESID 26 (I): CB 37.305 37.305 36.537 0.768 RESID 26 (I): H 8.094 8.094 7.433 0.661 RESID 27 (D): N 122.421 122.421 119.875 2.546 RESID 27 (D): HA 4.376 4.376 4.403 -0.027 RESID 27 (D): CA 57.020 57.020 56.327 0.693 RESID 27 (D): CB 40.080 40.080 41.123 -1.043 RESID 27 (D): H 9.091 9.091 7.909 1.182 RESID 28 (R): N 115.349 115.349 117.598 -2.249 RESID 28 (R): HA 4.305 4.305 4.326 -0.021 RESID 28 (R): CA 56.498 56.498 56.511 -0.013 RESID 28 (R): CB 31.613 31.613 30.612 1.001 RESID 28 (R): H 7.587 7.587 8.391 -0.804 RESID 29 (G): N 109.999 109.999 108.148 1.851 RESID 29 (G): CA 46.661 46.661 45.492 1.169 RESID 29 (G): H 7.909 7.909 7.472 0.437 RESID 30 (V): N 118.740 118.740 116.525 2.215 RESID 30 (V): HA 3.759 3.759 4.448 -0.689 RESID 30 (V): CA 62.470 62.470 60.516 1.954 RESID 30 (V): CB 32.326 32.326 32.387 -0.061 RESID 30 (V): H 7.701 7.701 7.944 -0.243 RESID 31 (N): N 123.250 123.250 118.603 4.647 RESID 31 (N): HA 4.713 4.713 4.670 0.043 RESID 31 (N): CA 53.488 53.488 51.998 1.490 RESID 31 (N): CB 39.211 39.211 39.866 -0.655 RESID 31 (N): H 8.498 8.498 7.674 0.824 RESID 32 (F): N 126.076 126.076 114.058 12.018 RESID 32 (F): HA 4.138 4.138 4.164 -0.026 RESID 32 (F): CA 58.647 58.647 59.504 -0.857 RESID 32 (F): CB 36.779 36.779 37.490 -0.711 RESID 32 (F): H 8.783 8.783 8.437 0.346 RESID 33 (S): N 115.958 115.958 114.089 1.869 RESID 33 (S): HA 4.736 4.736 4.707 0.029 RESID 33 (S): CA 56.745 56.745 57.369 -0.624 RESID 33 (S): CB 64.899 64.899 64.863 0.036 RESID 33 (S): H 7.699 7.699 7.724 -0.025 RESID 34 (L): N 124.359 124.359 127.612 -3.253 RESID 34 (L): HA 3.853 3.853 4.108 -0.255 RESID 34 (L): CA 59.671 59.671 58.147 1.524 RESID 34 (L): CB 41.546 41.546 41.608 -0.062 RESID 34 (L): H 8.935 8.935 8.850 0.085 RESID 35 (D): N 115.345 115.345 116.972 -1.627 RESID 35 (D): HA 4.378 4.378 4.491 -0.113 RESID 35 (D): CA 56.858 56.858 57.736 -0.878 RESID 35 (D): CB 40.160 40.160 40.437 -0.277 RESID 35 (D): H 8.575 8.575 8.611 -0.036 RESID 36 (T): N 116.789 116.789 117.250 -0.461 RESID 36 (T): HA 4.015 4.015 4.121 -0.106 RESID 36 (T): CA 66.069 66.069 66.791 -0.722 RESID 36 (T): CB 68.780 68.780 68.968 -0.188 RESID 36 (T): H 7.593 7.593 7.197 0.396 RESID 37 (I): N 120.685 120.685 121.911 -1.226 RESID 37 (I): HA 3.369 3.369 3.798 -0.429 RESID 37 (I): CA 65.800 65.800 65.953 -0.153 RESID 37 (I): CB 37.091 37.091 37.707 -0.616 RESID 37 (I): H 8.436 8.436 8.613 -0.177 RESID 38 (E): N 118.792 118.792 119.148 -0.356 RESID 38 (E): HA 3.678 3.678 4.069 -0.391 RESID 38 (E): CA 61.060 61.060 59.147 1.913 RESID 38 (E): CB 29.871 29.871 29.536 0.335 RESID 38 (E): H 8.122 8.122 8.175 -0.053 RESID 39 (K): N 116.986 116.986 119.734 -2.748 RESID 39 (K): HA 3.961 3.961 4.263 -0.302 RESID 39 (K): CA 59.746 59.746 58.519 1.228 RESID 39 (K): CB 32.310 32.310 32.433 -0.123 RESID 39 (K): H 7.586 7.586 7.525 0.061 RESID 40 (E): N 117.892 117.892 120.476 -2.584 RESID 40 (E): HA 4.205 4.205 4.249 -0.044 RESID 40 (E): CA 58.359 58.359 59.061 -0.702 RESID 40 (E): CB 28.579 28.579 29.477 -0.898 RESID 40 (E): H 8.690 8.690 8.536 0.154 RESID 41 (L): N 125.830 125.830 120.347 5.483 RESID 41 (L): HA 3.547 3.547 3.818 -0.271 RESID 41 (L): CA 57.828 57.828 58.269 -0.441 RESID 41 (L): CB 40.338 40.338 41.737 -1.399 RESID 41 (L): H 8.978 8.978 8.397 0.581 RESID 42 (I): N 119.900 119.900 117.929 1.971 RESID 42 (I): HA 3.584 3.584 3.944 -0.360 RESID 42 (I): CA 65.832 65.832 64.549 1.283 RESID 42 (I): CB 37.790 37.790 37.957 -0.167 RESID 42 (I): H 7.884 7.884 7.291 0.593 RESID 43 (S): N 114.071 114.071 115.974 -1.903 RESID 43 (S): HA 4.277 4.277 4.272 0.005 RESID 43 (S): CA 61.598 61.598 61.933 -0.335 RESID 43 (S): CB 62.767 62.767 63.585 -0.818 RESID 43 (S): H 7.791 7.791 8.159 -0.368 RESID 44 (F): N 125.036 125.036 122.846 2.190 RESID 44 (F): HA 4.329 4.329 4.329 0.000 RESID 44 (F): CA 61.257 61.257 61.877 -0.620 RESID 44 (F): CB 40.631 40.631 39.522 1.109 RESID 44 (F): H 9.060 9.060 8.915 0.145 RESID 45 (C): N 112.824 112.824 117.357 -4.533 RESID 45 (C): HA 4.606 4.606 4.462 0.144 RESID 45 (C): CA 59.236 59.236 62.261 -3.025 RESID 45 (C): CB 42.623 42.623 26.133 16.490 RESID 45 (C): H 8.254 8.254 8.189 0.065 RESID 46 (L): N 123.875 123.875 119.177 4.698 RESID 46 (L): HA 4.175 4.175 4.330 -0.155 RESID 46 (L): CA 58.151 58.151 56.357 1.794 RESID 46 (L): CB 42.252 42.252 41.250 1.002 RESID 46 (L): H 7.776 7.776 7.696 0.080 RESID 47 (D): N 116.880 116.880 117.441 -0.561 RESID 47 (D): HA 4.910 4.910 4.529 0.381 RESID 47 (D): CA 53.585 53.585 55.645 -2.060 RESID 47 (D): CB 40.375 40.375 41.670 -1.295 RESID 47 (D): H 7.852 7.852 7.694 0.158 RESID 48 (T): N 108.053 108.053 114.513 -6.460 RESID 48 (T): HA 4.461 4.461 4.217 0.244 RESID 48 (T): CA 60.844 60.844 61.935 -1.091 RESID 48 (T): CB 73.395 73.395 69.953 3.442 RESID 48 (T): H 7.139 7.139 7.613 -0.474 RESID 49 (K): N 118.308 118.308 119.236 -0.928 RESID 49 (K): HA 4.718 4.718 4.540 0.178 RESID 49 (K): CA 54.044 54.044 55.550 -1.506 RESID 49 (K): CB 36.570 36.570 33.449 3.121 RESID 49 (K): H 8.755 8.755 9.234 -0.479 RESID 50 (G): N 108.996 108.996 110.440 -1.444 RESID 50 (G): CA 46.843 46.843 47.665 -0.822 RESID 50 (G): H 8.866 8.866 8.652 0.214 RESID 51 (K): N 126.155 126.155 122.198 3.957 RESID 51 (K): HA 3.970 3.970 4.127 -0.157 RESID 51 (K): CA 58.110 58.110 59.145 -1.035 RESID 51 (K): CB 32.619 32.619 32.297 0.322 RESID 51 (K): H 9.254 9.254 8.740 0.514 RESID 52 (E): N 116.496 116.496 118.946 -2.450 RESID 52 (E): HA 3.523 3.523 4.135 -0.612 RESID 52 (E): CA 59.390 59.390 59.145 0.245 RESID 52 (E): CB 28.686 28.686 29.619 -0.933 RESID 52 (E): H 8.223 8.223 8.120 0.103 RESID 53 (N): N 119.000 119.000 119.840 -0.840 RESID 53 (N): HA 4.384 4.384 4.785 -0.401 RESID 53 (N): CA 56.978 56.978 55.870 1.108 RESID 53 (N): CB 39.446 39.446 38.665 0.781 RESID 53 (N): H 6.840 6.840 8.760 -1.920 RESID 54 (R): N 118.480 118.480 119.680 -1.200 RESID 54 (R): HA 3.769 3.769 4.331 -0.562 RESID 54 (R): CA 57.397 57.397 57.992 -0.595 RESID 54 (R): CB 28.740 28.740 30.023 -1.283 RESID 54 (R): H 7.456 7.456 8.334 -0.878 RESID 55 (L): N 118.688 118.688 121.929 -3.241 RESID 55 (L): HA 3.808 3.808 4.068 -0.260 RESID 55 (L): CA 58.459 58.459 58.464 -0.005 RESID 55 (L): CB 40.120 40.120 41.812 -1.692 RESID 55 (L): H 7.843 7.843 8.236 -0.393 RESID 56 (C): N 115.905 115.905 116.194 -0.289 RESID 56 (C): HA 3.873 3.873 3.992 -0.119 RESID 56 (C): CA 63.037 63.037 61.640 1.397 RESID 56 (C): CB 41.905 41.905 24.648 17.257 RESID 56 (C): H 7.752 7.752 7.816 -0.064 RESID 57 (Y): N 121.810 121.810 118.980 2.830 RESID 57 (Y): HA 4.143 4.143 4.166 -0.023 RESID 57 (Y): CA 61.315 61.315 61.373 -0.058 RESID 57 (Y): CB 37.054 37.054 37.730 -0.676 RESID 57 (Y): H 7.911 7.911 8.089 -0.178 RESID 58 (Y): N 121.916 121.916 117.035 4.881 RESID 58 (Y): HA 4.375 4.375 4.267 0.108 RESID 58 (Y): CA 59.009 59.009 60.725 -1.716 RESID 58 (Y): CB 38.024 38.024 38.743 -0.719 RESID 58 (Y): H 8.334 8.334 7.620 0.714 RESID 59 (L): N 114.461 114.461 115.767 -1.306 RESID 59 (L): HA 4.120 4.120 3.967 0.153 RESID 59 (L): CA 55.229 55.229 56.325 -1.096 RESID 59 (L): CB 42.045 42.045 41.961 0.084 RESID 59 (L): H 8.079 8.079 8.135 -0.056 RESID 60 (G): N 102.559 102.559 103.250 -0.691 RESID 60 (G): CA 45.572 45.572 45.104 0.468 RESID 60 (G): H 7.562 7.562 7.913 -0.351 RESID 61 (A): N 120.327 120.327 124.711 -4.384 RESID 61 (A): HA 4.401 4.401 4.429 -0.028 RESID 61 (A): CA 51.265 51.265 51.143 0.122 RESID 61 (A): CB 20.337 20.337 18.002 2.335 RESID 61 (A): H 7.995 7.995 7.589 0.406 RESID 62 (T): N 106.895 106.895 113.713 -6.818 RESID 62 (T): HA 4.518 4.518 4.325 0.193 RESID 62 (T): CA 59.982 59.982 61.304 -1.322 RESID 62 (T): CB 70.540 70.540 71.140 -0.600 RESID 62 (T): H 7.156 7.156 7.624 -0.468 RESID 63 (K): N 121.251 121.251 125.596 -4.345 RESID 63 (K): HA 4.097 4.097 4.320 -0.223 RESID 63 (K): CA 58.272 58.272 56.972 1.300 RESID 63 (K): CB 32.155 32.155 32.160 -0.005 RESID 63 (K): H 8.626 8.626 8.560 0.066 RESID 64 (D): N 116.607 116.607 118.894 -2.287 RESID 64 (D): HA 4.557 4.557 4.789 -0.232 RESID 64 (D): CA 53.902 53.902 53.659 0.243 RESID 64 (D): CB 40.106 40.106 41.336 -1.230 RESID 64 (D): H 8.441 8.441 7.577 0.864 RESID 65 (A): N 122.486 122.486 120.350 2.136 RESID 65 (A): HA 4.085 4.085 4.674 -0.589 RESID 65 (A): CA 52.549 52.549 50.644 1.905 RESID 65 (A): CB 19.557 19.557 21.400 -1.843 RESID 65 (A): H 7.368 7.368 7.314 0.054 RESID 66 (A): N 124.171 124.171 121.738 2.433 RESID 66 (A): HA 4.444 4.444 4.421 0.023 RESID 66 (A): CA 52.471 52.471 52.016 0.455 RESID 66 (A): CB 19.265 19.265 17.613 1.652 RESID 66 (A): H 8.300 8.300 8.629 -0.329 RESID 67 (T): N 111.638 111.638 117.169 -5.531 RESID 67 (T): HA 4.496 4.496 4.237 0.259 RESID 67 (T): CA 60.881 60.881 64.301 -3.420 RESID 67 (T): CB 70.199 70.199 68.968 1.231 RESID 67 (T): H 7.730 7.730 8.076 -0.346 RESID 68 (K): N 121.732 121.732 120.769 0.963 RESID 68 (K): HA 4.536 4.536 4.077 0.459 RESID 68 (K): CA 56.562 56.562 58.696 -2.134 RESID 68 (K): CB 33.099 33.099 31.499 1.600 RESID 68 (K): H 8.502 8.502 8.379 0.123 RESID 69 (I): HA 4.339 4.339 4.186 0.153 RESID 69 (I): CA 61.706 61.706 62.635 -0.929 RESID 69 (I): CB 37.800 37.800 38.042 -0.242 RESID 70 (L): HA 4.131 4.131 4.248 -0.117 RESID 70 (L): CA 58.616 58.616 56.437 2.179 RESID 70 (L): CB 41.738 41.738 41.874 -0.136 RESID 71 (S): HA 4.817 4.817 4.215 0.602 RESID 71 (S): CA 60.667 60.667 61.251 -0.584 RESID 71 (S): CB 62.646 62.646 62.815 -0.169 RESID 72 (E): HA 4.264 4.264 4.121 0.143 RESID 72 (E): CA 56.629 56.629 58.669 -2.040 RESID 72 (E): CB 28.247 28.247 29.371 -1.124 RESID 73 (V): N 114.786 114.786 117.003 -2.217 RESID 73 (V): HA 4.102 4.102 4.028 0.074 RESID 73 (V): CA 63.741 63.741 65.233 -1.492 RESID 73 (V): CB 33.265 33.265 32.750 0.515 RESID 73 (V): H 7.812 7.812 7.448 0.364 RESID 74 (T): HA 3.767 3.767 3.915 -0.148 RESID 74 (T): CA 65.584 65.584 66.282 -0.699 RESID 74 (T): CB 67.470 67.470 68.759 -1.289 RESID 75 (R): HA 4.246 4.246 4.290 -0.044 RESID 75 (R): CA 61.383 61.383 59.961 1.422 RESID 75 (R): CB 28.620 28.620 27.904 0.716 RESID 76 (P): HA 4.485 4.485 4.357 0.128 RESID 76 (P): CA 65.697 65.697 65.463 0.233 RESID 76 (P): CB 30.895 30.895 31.598 -0.703 RESID 77 (M): N 117.583 117.583 113.860 3.723 RESID 77 (M): HA 4.684 4.684 4.465 0.218 RESID 77 (M): CA 59.347 59.347 55.886 3.461 RESID 77 (M): CB 32.996 32.996 31.406 1.590 RESID 77 (M): H 7.685 7.685 8.235 -0.550 RESID 78 (S): N 114.578 114.578 113.493 1.085 RESID 78 (S): HA 4.226 4.226 4.275 -0.049 RESID 78 (S): CA 61.922 61.922 60.155 1.767 RESID 78 (S): CB 62.406 62.406 63.240 -0.834 RESID 78 (S): H 8.285 8.285 7.687 0.598 RESID 79 (V): N 111.248 111.248 118.585 -7.337 RESID 79 (V): HA 4.751 4.751 4.077 0.674 RESID 79 (V): CA 60.126 60.126 63.092 -2.966 RESID 79 (V): CB 30.346 30.346 34.242 -3.896 RESID 79 (V): H 7.004 7.004 7.359 -0.355 RESID 80 (H): N 116.703 116.703 116.139 0.564 RESID 80 (H): HA 4.116 4.116 4.761 -0.645 RESID 80 (H): CA 56.826 56.826 56.677 0.149 RESID 80 (H): CB 25.889 25.889 30.949 -5.060 RESID 80 (H): H 8.289 8.289 7.769 0.520 RESID 81 (M): N 120.978 120.978 117.002 3.976 RESID 81 (M): HA 4.512 4.512 4.416 0.096 RESID 81 (M): CA 55.007 55.007 55.998 -0.991 RESID 81 (M): CB 33.265 33.265 32.290 0.975 RESID 81 (M): H 8.006 8.006 8.686 -0.680 RESID 82 (P): HA 4.341 4.341 4.161 0.180 RESID 82 (P): CA 63.236 63.236 64.771 -1.535 RESID 82 (P): CB 32.663 32.663 30.646 2.017 RESID 83 (A): N 126.545 126.545 122.622 3.923 RESID 83 (A): HA 3.946 3.946 3.777 0.169 RESID 83 (A): CA 55.973 55.973 54.768 1.205 RESID 83 (A): CB 19.475 19.475 18.046 1.429 RESID 83 (A): H 9.196 9.196 7.948 1.248 RESID 84 (M): N 114.734 114.734 116.465 -1.731 RESID 84 (M): HA 4.024 4.024 4.378 -0.354 RESID 84 (M): CA 58.812 58.812 57.462 1.350 RESID 84 (M): CB 32.242 32.242 31.458 0.784 RESID 84 (M): H 9.289 9.289 7.595 1.694 RESID 85 (K): N 116.490 116.490 119.904 -3.414 RESID 85 (K): HA 4.174 4.174 4.296 -0.122 RESID 85 (K): CA 58.116 58.116 58.703 -0.587 RESID 85 (K): CB 31.793 31.793 32.337 -0.544 RESID 85 (K): H 6.997 6.997 8.617 -1.620 RESID 86 (I): N 120.561 120.561 118.652 1.909 RESID 86 (I): HA 3.615 3.615 3.747 -0.132 RESID 86 (I): CA 66.278 66.278 64.280 1.998 RESID 86 (I): CB 37.520 37.520 37.722 -0.202 RESID 86 (I): H 7.875 7.875 7.217 0.658 RESID 87 (C): N 117.323 117.323 118.982 -1.659 RESID 87 (C): HA 4.076 4.076 4.195 -0.119 RESID 87 (C): CA 61.060 61.060 61.649 -0.589 RESID 87 (C): CB 42.733 42.733 26.347 16.386 RESID 87 (C): H 8.643 8.643 7.872 0.771 RESID 88 (E): N 118.070 118.070 121.128 -3.058 RESID 88 (E): HA 3.948 3.948 3.900 0.048 RESID 88 (E): CA 59.763 59.763 59.013 0.750 RESID 88 (E): CB 29.764 29.764 29.240 0.524 RESID 88 (E): H 8.045 8.045 7.817 0.228 RESID 89 (K): N 119.719 119.719 119.767 -0.048 RESID 89 (K): HA 4.138 4.138 4.071 0.067 RESID 89 (K): CA 59.130 59.130 58.737 0.393 RESID 89 (K): CB 31.703 31.703 32.224 -0.521 RESID 89 (K): H 7.530 7.530 8.314 -0.784 RESID 90 (L): N 119.550 119.550 119.110 0.440 RESID 90 (L): HA 3.965 3.965 4.018 -0.053 RESID 90 (L): CA 57.343 57.343 57.397 -0.054 RESID 90 (L): CB 40.991 40.991 41.739 -0.748 RESID 90 (L): H 8.422 8.422 7.820 0.602 RESID 91 (K): N 119.180 119.180 118.259 0.921 RESID 91 (K): HA 3.862 3.862 4.507 -0.645 RESID 91 (K): CA 58.605 58.605 58.434 0.171 RESID 91 (K): CB 32.477 32.477 32.133 0.344 RESID 91 (K): H 8.218 8.218 7.693 0.525 RESID 92 (K): N 113.632 113.632 117.954 -4.322 RESID 92 (K): HA 4.053 4.053 4.169 -0.116 RESID 92 (K): CA 57.558 57.558 58.746 -1.188 RESID 92 (K): CB 31.934 31.934 32.055 -0.121 RESID 92 (K): H 6.984 6.984 7.364 -0.380 RESID 93 (L): N 119.104 119.104 119.724 -0.620 RESID 93 (L): HA 4.290 4.290 4.353 -0.063 RESID 93 (L): CA 56.104 56.104 55.983 0.121 RESID 93 (L): CB 42.102 42.102 43.206 -1.104 RESID 93 (L): H 7.456 7.456 7.672 -0.216 RESID 94 (D): N 116.790 116.790 116.532 0.258 RESID 94 (D): HA 4.556 4.556 4.886 -0.330 RESID 94 (D): CA 54.366 54.366 53.059 1.307 RESID 94 (D): CB 41.173 41.173 44.425 -3.252 RESID 94 (D): H 7.911 7.911 8.043 -0.132 RESID 95 (S): N 122.399 122.399 119.517 2.882 RESID 95 (S): HA 4.186 4.186 4.393 -0.207 RESID 95 (S): CA 61.472 61.472 60.508 0.964 RESID 95 (S): CB 62.568 62.568 63.688 -1.120 RESID 95 (S): H 8.894 8.894 8.792 0.102 RESID 96 (Q): N 120.800 120.800 121.887 -1.087 RESID 96 (Q): HA 3.862 3.862 4.220 -0.358 RESID 96 (Q): CA 58.151 58.151 56.971 1.180 RESID 96 (Q): CB 28.417 28.417 28.599 -0.182 RESID 96 (Q): H 8.610 8.610 8.309 0.301 RESID 97 (I): N 117.387 117.387 119.633 -2.246 RESID 97 (I): HA 3.399 3.399 3.564 -0.165 RESID 97 (I): CA 65.831 65.831 63.158 2.673 RESID 97 (I): CB 38.274 38.274 38.087 0.187 RESID 97 (I): H 7.470 7.470 7.837 -0.367 RESID 98 (C): N 113.485 113.485 113.914 -0.429 RESID 98 (C): HA 5.071 5.071 4.483 0.588 RESID 98 (C): CA 61.973 61.973 58.680 3.293 RESID 98 (C): CB 48.586 48.586 28.079 20.507 RESID 98 (C): H 7.410 7.410 7.629 -0.219 RESID 99 (E): N 119.123 119.123 123.409 -4.286 RESID 99 (E): HA 4.323 4.323 4.074 0.249 RESID 99 (E): CA 56.726 56.726 57.476 -0.750 RESID 99 (E): CB 29.979 29.979 29.410 0.569 RESID 99 (E): H 7.308 7.308 7.323 -0.015 RESID 100 (L): N 115.771 115.771 117.036 -1.265 RESID 100 (L): HA 4.297 4.297 3.825 0.472 RESID 100 (L): CA 55.682 55.682 54.572 1.110 RESID 100 (L): CB 42.961 42.961 40.108 2.853 RESID 100 (L): H 6.496 6.496 8.204 -1.708 RESID 101 (K): N 125.672 125.672 116.668 9.004 RESID 101 (K): HA 4.594 4.594 3.868 0.726 RESID 101 (K): CA 55.350 55.350 56.600 -1.250 RESID 101 (K): CB 35.723 35.723 32.372 3.351 RESID 101 (K): H 8.575 8.575 7.819 0.756 RESID 102 (Y): N 120.395 120.395 124.166 -3.771 RESID 102 (Y): HA 4.382 4.382 4.260 0.122 RESID 102 (Y): CA 60.024 60.024 61.236 -1.212 RESID 102 (Y): CB 38.328 38.328 38.690 -0.362 RESID 102 (Y): H 8.756 8.756 8.384 0.372 RESID 103 (E): N 121.550 121.550 118.893 2.657 RESID 103 (E): HA 4.392 4.392 4.537 -0.145 RESID 103 (E): CA 56.327 56.327 56.319 0.008 RESID 103 (E): CB 30.302 30.302 28.561 1.741 RESID 103 (E): H 8.835 8.835 8.560 0.275 RESID 104 (K): N 122.957 122.957 116.217 6.740 RESID 104 (K): HA 4.461 4.461 3.984 0.477 RESID 104 (K): CA 56.274 56.274 57.521 -1.247 RESID 104 (K): CB 33.047 33.047 31.651 1.396 RESID 104 (K): H 8.490 8.490 8.639 -0.149 N HA C CA CB H RESID 3 (A): -3.154 -0.140 ----- 0.732 -0.181 0.261 RESID 4 (G): 0.710 ----- ----- 0.039 ----- 0.212 RESID 5 (G): 1.568 ----- ----- 0.101 ----- 0.391 RESID 6 (R): 0.891 0.467 ----- -0.919 0.399 -0.617 RESID 7 (P): ----- -0.188 ----- 1.465 1.696 ----- RESID 8 (G): 2.722 ----- ----- -0.566 ----- 0.580 RESID 9 (A): 2.996 -0.068 ----- -0.547 0.214 0.778 RESID 10 (D): -0.224 -0.063 ----- -0.037 -1.572 -0.180 RESID 11 (C): ----- 0.096 ----- -4.805 13.292 ----- RESID 12 (E): ----- -0.015 ----- 1.054 1.902 ----- RESID 13 (V): -1.635 0.045 ----- -1.254 -0.268 -0.746 RESID 14 (C): ----- -0.089 ----- -0.430 15.710 ----- RESID 15 (K): ----- 0.041 ----- -2.493 0.108 ----- RESID 16 (E): ----- 0.203 ----- -0.491 -0.062 -0.538 RESID 17 (F): -0.393 -0.004 ----- 0.606 1.358 0.970 RESID 18 (L): -3.173 0.443 ----- -0.281 -0.474 0.131 RESID 19 (N): 0.141 0.509 ----- -0.376 -0.589 0.071 RESID 20 (R): 4.097 0.025 ----- 0.830 0.342 0.061 RESID 21 (F): -0.188 0.002 ----- -2.016 -0.190 -0.059 RESID 22 (Y): -1.268 0.030 ----- -0.229 -0.043 0.333 RESID 23 (K): -1.004 0.158 ----- 0.580 0.919 -0.457 RESID 24 (S): -4.033 0.197 ----- -1.607 0.124 -0.059 RESID 25 (L): -2.321 -0.110 ----- -0.674 1.002 -0.267 RESID 26 (I): 0.292 0.318 ----- -0.177 0.768 0.661 RESID 27 (D): 2.546 -0.027 ----- 0.693 -1.043 1.182 RESID 28 (R): -2.249 -0.021 ----- -0.013 1.001 -0.804 RESID 29 (G): 1.851 ----- ----- 1.169 ----- 0.437 RESID 30 (V): 2.215 -0.689 ----- 1.954 -0.061 -0.243 RESID 31 (N): 4.647 0.043 ----- 1.490 -0.655 0.824 RESID 32 (F): 12.018 -0.026 ----- -0.857 -0.711 0.346 RESID 33 (S): 1.869 0.029 ----- -0.624 0.036 -0.025 RESID 34 (L): -3.253 -0.255 ----- 1.524 -0.062 0.085 RESID 35 (D): -1.627 -0.113 ----- -0.878 -0.277 -0.036 RESID 36 (T): -0.461 -0.106 ----- -0.722 -0.188 0.396 RESID 37 (I): -1.226 -0.429 ----- -0.153 -0.616 -0.177 RESID 38 (E): -0.356 -0.391 ----- 1.913 0.335 -0.053 RESID 39 (K): -2.748 -0.302 ----- 1.228 -0.123 0.061 RESID 40 (E): -2.584 -0.044 ----- -0.702 -0.898 0.154 RESID 41 (L): 5.483 -0.271 ----- -0.441 -1.399 0.581 RESID 42 (I): 1.971 -0.360 ----- 1.283 -0.167 0.593 RESID 43 (S): -1.903 0.005 ----- -0.335 -0.818 -0.368 RESID 44 (F): 2.190 0.000 ----- -0.620 1.109 0.145 RESID 45 (C): -4.533 0.144 ----- -3.025 16.490 0.065 RESID 46 (L): 4.698 -0.155 ----- 1.794 1.002 0.080 RESID 47 (D): -0.561 0.381 ----- -2.060 -1.295 0.158 RESID 48 (T): -6.460 0.244 ----- -1.091 3.442 -0.474 RESID 49 (K): -0.928 0.178 ----- -1.506 3.121 -0.479 RESID 50 (G): -1.444 ----- ----- -0.822 ----- 0.214 RESID 51 (K): 3.957 -0.157 ----- -1.035 0.322 0.514 RESID 52 (E): -2.450 -0.612 ----- 0.245 -0.933 0.103 RESID 53 (N): -0.840 -0.401 ----- 1.108 0.781 -1.920 RESID 54 (R): -1.200 -0.562 ----- -0.595 -1.283 -0.878 RESID 55 (L): -3.241 -0.260 ----- -0.005 -1.692 -0.393 RESID 56 (C): -0.289 -0.119 ----- 1.397 17.257 -0.064 RESID 57 (Y): 2.830 -0.023 ----- -0.058 -0.676 -0.178 RESID 58 (Y): 4.881 0.108 ----- -1.716 -0.719 0.714 RESID 59 (L): -1.306 0.153 ----- -1.096 0.084 -0.056 RESID 60 (G): -0.691 ----- ----- 0.468 ----- -0.351 RESID 61 (A): -4.384 -0.028 ----- 0.122 2.335 0.406 RESID 62 (T): -6.818 0.193 ----- -1.322 -0.600 -0.468 RESID 63 (K): -4.345 -0.223 ----- 1.300 -0.005 0.066 RESID 64 (D): -2.287 -0.232 ----- 0.243 -1.230 0.864 RESID 65 (A): 2.136 -0.589 ----- 1.905 -1.843 0.054 RESID 66 (A): 2.433 0.023 ----- 0.455 1.652 -0.329 RESID 67 (T): -5.531 0.259 ----- -3.420 1.231 -0.346 RESID 68 (K): 0.963 0.459 ----- -2.134 1.600 0.123 RESID 69 (I): ----- 0.153 ----- -0.929 -0.242 ----- RESID 70 (L): ----- -0.117 ----- 2.179 -0.136 ----- RESID 71 (S): ----- 0.602 ----- -0.584 -0.169 ----- RESID 72 (E): ----- 0.143 ----- -2.040 -1.124 ----- RESID 73 (V): -2.217 0.074 ----- -1.492 0.515 0.364 RESID 74 (T): ----- -0.148 ----- -0.699 -1.289 ----- RESID 75 (R): ----- -0.044 ----- 1.422 0.716 ----- RESID 76 (P): ----- 0.128 ----- 0.233 -0.703 ----- RESID 77 (M): 3.723 0.218 ----- 3.461 1.590 -0.550 RESID 78 (S): 1.085 -0.049 ----- 1.767 -0.834 0.598 RESID 79 (V): -7.337 0.674 ----- -2.966 -3.896 -0.355 RESID 80 (H): 0.564 -0.645 ----- 0.149 -5.060 0.520 RESID 81 (M): 3.976 0.096 ----- -0.991 0.975 -0.680 RESID 82 (P): ----- 0.180 ----- -1.535 2.017 ----- RESID 83 (A): 3.923 0.169 ----- 1.205 1.429 1.248 RESID 84 (M): -1.731 -0.354 ----- 1.350 0.784 1.694 RESID 85 (K): -3.414 -0.122 ----- -0.587 -0.544 -1.620 RESID 86 (I): 1.909 -0.132 ----- 1.998 -0.202 0.658 RESID 87 (C): -1.659 -0.119 ----- -0.589 16.386 0.771 RESID 88 (E): -3.058 0.048 ----- 0.750 0.524 0.228 RESID 89 (K): -0.048 0.067 ----- 0.393 -0.521 -0.784 RESID 90 (L): 0.440 -0.053 ----- -0.054 -0.748 0.602 RESID 91 (K): 0.921 -0.645 ----- 0.171 0.344 0.525 RESID 92 (K): -4.322 -0.116 ----- -1.188 -0.121 -0.380 RESID 93 (L): -0.620 -0.063 ----- 0.121 -1.104 -0.216 RESID 94 (D): 0.258 -0.330 ----- 1.307 -3.252 -0.132 RESID 95 (S): 2.882 -0.207 ----- 0.964 -1.120 0.102 RESID 96 (Q): -1.087 -0.358 ----- 1.180 -0.182 0.301 RESID 97 (I): -2.246 -0.165 ----- 2.673 0.187 -0.367 RESID 98 (C): -0.429 0.588 ----- 3.293 20.507 -0.219 RESID 99 (E): -4.286 0.249 ----- -0.750 0.569 -0.015 RESID 100 (L): -1.265 0.472 ----- 1.110 2.853 -1.708 RESID 101 (K): 9.004 0.726 ----- -1.250 3.351 0.756 RESID 102 (Y): -3.771 0.122 ----- -1.212 -0.362 0.372 RESID 103 (E): 2.657 -0.145 ----- 0.008 1.741 0.275 RESID 104 (K): 6.740 0.477 ----- -1.247 1.396 -0.149 DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 89 Average Difference: 0.099 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 107 Average Difference: -0.017 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 103 Average Difference: 0.095 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 4.367 ppm Count: 97 Average Difference: -1.069 +/- 4.256 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 90 Average Difference: -0.042 +/- 0.590 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 118.045 3.545 RESID 2 (E): HA 4.294 4.294 4.766 -0.472 RESID 2 (E): CA 56.517 56.517 55.987 0.530 RESID 2 (E): CB 30.151 30.151 31.467 -1.316 RESID 2 (E): H 8.621 8.621 7.995 0.626 RESID 3 (A): N 125.815 125.815 126.786 -0.971 RESID 3 (A): HA 4.366 4.366 4.463 -0.097 RESID 3 (A): CA 52.657 52.657 52.938 -0.281 RESID 3 (A): CB 18.947 18.947 20.001 -1.054 RESID 3 (A): H 8.598 8.598 9.222 -0.624 RESID 4 (G): N 108.386 108.386 108.115 0.271 RESID 4 (G): CA 45.137 45.137 46.826 -1.689 RESID 4 (G): H 8.487 8.487 8.150 0.337 RESID 5 (G): N 108.367 108.367 112.435 -4.068 RESID 5 (G): CA 44.754 44.754 44.970 -0.216 RESID 5 (G): H 8.274 8.274 8.489 -0.215 RESID 6 (R): N 121.577 121.577 121.346 0.231 RESID 6 (R): HA 4.675 4.675 4.567 0.108 RESID 6 (R): CA 53.881 53.881 53.317 0.564 RESID 6 (R): CB 30.135 30.135 30.863 -0.728 RESID 6 (R): H 8.297 8.297 8.062 0.235 RESID 7 (P): HA 4.491 4.491 4.655 -0.164 RESID 7 (P): CA 63.353 63.353 62.219 1.134 RESID 7 (P): CB 32.047 32.047 32.278 -0.231 RESID 8 (G): N 109.658 109.658 109.393 0.265 RESID 8 (G): CA 45.088 45.088 45.700 -0.612 RESID 8 (G): H 8.660 8.660 8.657 0.003 RESID 9 (A): N 123.995 123.995 121.243 2.752 RESID 9 (A): HA 4.440 4.440 4.572 -0.132 RESID 9 (A): CA 51.797 51.797 52.950 -1.153 RESID 9 (A): CB 19.279 19.279 19.512 -0.233 RESID 9 (A): H 8.200 8.200 7.930 0.270 RESID 10 (D): N 119.834 119.834 117.284 2.550 RESID 10 (D): HA 4.657 4.657 4.689 -0.032 RESID 10 (D): CA 54.540 54.540 55.393 -0.853 RESID 10 (D): CB 41.506 41.506 41.734 -0.228 RESID 10 (D): H 8.290 8.290 8.206 0.084 RESID 11 (C): HA 4.630 4.630 4.414 0.216 RESID 11 (C): CA 54.758 54.758 60.986 -6.229 RESID 11 (C): CB 40.460 40.460 27.448 13.012 RESID 12 (E): HA 3.964 3.964 4.344 -0.380 RESID 12 (E): CA 61.377 61.377 57.031 4.346 RESID 12 (E): CB 31.255 31.255 30.156 1.099 RESID 13 (V): N 117.224 117.224 120.989 -3.765 RESID 13 (V): HA 3.746 3.746 3.782 -0.036 RESID 13 (V): CA 65.046 65.046 67.081 -2.034 RESID 13 (V): CB 31.218 31.218 31.191 0.027 RESID 13 (V): H 7.040 7.040 8.554 -1.514 RESID 14 (C): HA 4.085 4.085 4.233 -0.148 RESID 14 (C): CA 61.445 61.445 62.685 -1.240 RESID 14 (C): CB 41.219 41.219 26.148 15.070 RESID 15 (K): HA 4.059 4.059 4.137 -0.078 RESID 15 (K): CA 57.571 57.571 59.511 -1.940 RESID 15 (K): CB 32.250 32.250 31.805 0.445 RESID 16 (E): HA 4.331 4.331 4.150 0.181 RESID 16 (E): CA 59.174 59.174 59.405 -0.231 RESID 16 (E): CB 29.406 29.406 29.423 -0.017 RESID 16 (E): H 8.098 8.098 8.574 -0.476 RESID 17 (F): N 120.745 120.745 121.459 -0.714 RESID 17 (F): HA 4.315 4.315 4.419 -0.104 RESID 17 (F): CA 62.514 62.514 62.157 0.357 RESID 17 (F): CB 40.513 40.513 39.303 1.210 RESID 17 (F): H 9.126 9.126 8.210 0.916 RESID 18 (L): N 115.787 115.787 119.194 -3.407 RESID 18 (L): HA 4.143 4.143 4.041 0.102 RESID 18 (L): CA 57.877 57.877 58.346 -0.469 RESID 18 (L): CB 40.952 40.952 41.647 -0.695 RESID 18 (L): H 8.505 8.505 8.246 0.259 RESID 19 (N): N 117.635 117.635 117.099 0.536 RESID 19 (N): HA 4.876 4.876 4.514 0.362 RESID 19 (N): CA 56.474 56.474 56.511 -0.037 RESID 19 (N): CB 38.328 38.328 38.976 -0.648 RESID 19 (N): H 8.405 8.405 8.217 0.188 RESID 20 (R): N 122.851 122.851 120.578 2.273 RESID 20 (R): HA 4.117 4.117 4.026 0.091 RESID 20 (R): CA 60.289 60.289 59.316 0.973 RESID 20 (R): CB 30.455 30.455 29.892 0.563 RESID 20 (R): H 8.325 8.325 8.451 -0.126 RESID 21 (F): N 121.774 121.774 119.522 2.252 RESID 21 (F): HA 3.280 3.280 3.028 0.252 RESID 21 (F): CA 59.011 59.011 60.302 -1.291 RESID 21 (F): CB 38.011 38.011 37.993 0.018 RESID 21 (F): H 8.438 8.438 8.193 0.245 RESID 22 (Y): N 119.937 119.937 119.173 0.764 RESID 22 (Y): HA 3.789 3.789 3.671 0.118 RESID 22 (Y): CA 61.652 61.652 62.750 -1.098 RESID 22 (Y): CB 38.274 38.274 38.294 -0.021 RESID 22 (Y): H 8.708 8.708 8.086 0.622 RESID 23 (K): N 116.431 116.431 117.381 -0.950 RESID 23 (K): HA 3.859 3.859 4.083 -0.225 RESID 23 (K): CA 59.143 59.143 58.733 0.410 RESID 23 (K): CB 32.217 32.217 31.660 0.557 RESID 23 (K): H 7.928 7.928 7.886 0.042 RESID 24 (S): N 113.888 113.888 117.004 -3.116 RESID 24 (S): HA 4.325 4.325 4.494 -0.169 RESID 24 (S): CA 61.016 61.016 60.961 0.055 RESID 24 (S): CB 62.837 62.837 62.780 0.057 RESID 24 (S): H 7.665 7.665 8.302 -0.637 RESID 25 (L): N 119.663 119.663 123.326 -3.663 RESID 25 (L): HA 3.679 3.679 3.939 -0.260 RESID 25 (L): CA 57.505 57.505 57.981 -0.476 RESID 25 (L): CB 41.902 41.902 41.317 0.585 RESID 25 (L): H 7.573 7.573 7.960 -0.387 RESID 26 (I): N 119.781 119.781 119.167 0.614 RESID 26 (I): HA 3.856 3.856 3.581 0.275 RESID 26 (I): CA 63.549 63.549 63.721 -0.172 RESID 26 (I): CB 37.305 37.305 36.311 0.994 RESID 26 (I): H 8.094 8.094 7.667 0.427 RESID 27 (D): N 122.421 122.421 120.178 2.243 RESID 27 (D): HA 4.376 4.376 4.347 0.029 RESID 27 (D): CA 57.020 57.020 56.777 0.243 RESID 27 (D): CB 40.080 40.080 40.586 -0.505 RESID 27 (D): H 9.091 9.091 8.472 0.619 RESID 28 (R): N 115.349 115.349 117.205 -1.856 RESID 28 (R): HA 4.305 4.305 4.176 0.129 RESID 28 (R): CA 56.498 56.498 56.825 -0.327 RESID 28 (R): CB 31.613 31.613 30.661 0.952 RESID 28 (R): H 7.587 7.587 8.217 -0.630 RESID 29 (G): N 109.999 109.999 107.710 2.289 RESID 29 (G): CA 46.661 46.661 45.179 1.482 RESID 29 (G): H 7.909 7.909 7.895 0.014 RESID 30 (V): N 118.740 118.740 120.235 -1.495 RESID 30 (V): HA 3.759 3.759 4.449 -0.690 RESID 30 (V): CA 62.470 62.470 60.835 1.635 RESID 30 (V): CB 32.326 32.326 31.492 0.834 RESID 30 (V): H 7.701 7.701 8.186 -0.485 RESID 31 (N): N 123.250 123.250 124.689 -1.439 RESID 31 (N): HA 4.713 4.713 4.704 0.009 RESID 31 (N): CA 53.488 53.488 52.428 1.060 RESID 31 (N): CB 39.211 39.211 39.809 -0.598 RESID 31 (N): H 8.498 8.498 8.073 0.425 RESID 32 (F): N 126.076 126.076 118.118 7.958 RESID 32 (F): HA 4.138 4.138 4.203 -0.065 RESID 32 (F): CA 58.647 58.647 60.493 -1.846 RESID 32 (F): CB 36.779 36.779 38.359 -1.580 RESID 32 (F): H 8.783 8.783 8.926 -0.143 RESID 33 (S): N 115.958 115.958 117.941 -1.983 RESID 33 (S): HA 4.736 4.736 4.404 0.332 RESID 33 (S): CA 56.745 56.745 58.406 -1.661 RESID 33 (S): CB 64.899 64.899 63.746 1.153 RESID 33 (S): H 7.699 7.699 8.269 -0.570 RESID 34 (L): N 124.359 124.359 128.506 -4.147 RESID 34 (L): HA 3.853 3.853 3.998 -0.145 RESID 34 (L): CA 59.671 59.671 58.255 1.415 RESID 34 (L): CB 41.546 41.546 41.176 0.370 RESID 34 (L): H 8.935 8.935 8.808 0.127 RESID 35 (D): N 115.345 115.345 116.177 -0.832 RESID 35 (D): HA 4.378 4.378 4.402 -0.024 RESID 35 (D): CA 56.858 56.858 57.179 -0.321 RESID 35 (D): CB 40.160 40.160 40.791 -0.631 RESID 35 (D): H 8.575 8.575 8.704 -0.129 RESID 36 (T): N 116.789 116.789 115.972 0.817 RESID 36 (T): HA 4.015 4.015 4.170 -0.154 RESID 36 (T): CA 66.069 66.069 66.705 -0.636 RESID 36 (T): CB 68.780 68.780 68.932 -0.152 RESID 36 (T): H 7.593 7.593 7.239 0.354 RESID 37 (I): N 120.685 120.685 121.506 -0.821 RESID 37 (I): HA 3.369 3.369 3.681 -0.312 RESID 37 (I): CA 65.800 65.800 65.638 0.162 RESID 37 (I): CB 37.091 37.091 37.115 -0.024 RESID 37 (I): H 8.436 8.436 8.485 -0.049 RESID 38 (E): N 118.792 118.792 119.884 -1.092 RESID 38 (E): HA 3.678 3.678 3.985 -0.307 RESID 38 (E): CA 61.060 61.060 59.892 1.168 RESID 38 (E): CB 29.871 29.871 29.413 0.458 RESID 38 (E): H 8.122 8.122 8.061 0.061 RESID 39 (K): N 116.986 116.986 118.794 -1.808 RESID 39 (K): HA 3.961 3.961 4.170 -0.209 RESID 39 (K): CA 59.746 59.746 58.372 1.374 RESID 39 (K): CB 32.310 32.310 31.970 0.341 RESID 39 (K): H 7.586 7.586 7.625 -0.039 RESID 40 (E): N 117.892 117.892 120.064 -2.172 RESID 40 (E): HA 4.205 4.205 4.255 -0.050 RESID 40 (E): CA 58.359 58.359 59.025 -0.666 RESID 40 (E): CB 28.579 28.579 29.450 -0.871 RESID 40 (E): H 8.690 8.690 8.349 0.341 RESID 41 (L): N 125.830 125.830 120.634 5.196 RESID 41 (L): HA 3.547 3.547 3.353 0.194 RESID 41 (L): CA 57.828 57.828 57.362 0.466 RESID 41 (L): CB 40.338 40.338 41.736 -1.398 RESID 41 (L): H 8.978 8.978 8.305 0.673 RESID 42 (I): N 119.900 119.900 119.043 0.857 RESID 42 (I): HA 3.584 3.584 3.829 -0.245 RESID 42 (I): CA 65.832 65.832 64.508 1.323 RESID 42 (I): CB 37.790 37.790 38.166 -0.376 RESID 42 (I): H 7.884 7.884 7.451 0.433 RESID 43 (S): N 114.071 114.071 116.265 -2.194 RESID 43 (S): HA 4.277 4.277 4.117 0.160 RESID 43 (S): CA 61.598 61.598 61.880 -0.282 RESID 43 (S): CB 62.767 62.767 63.272 -0.505 RESID 43 (S): H 7.791 7.791 8.335 -0.544 RESID 44 (F): N 125.036 125.036 120.090 4.946 RESID 44 (F): HA 4.329 4.329 4.296 0.033 RESID 44 (F): CA 61.257 61.257 62.011 -0.754 RESID 44 (F): CB 40.631 40.631 39.480 1.151 RESID 44 (F): H 9.060 9.060 8.739 0.321 RESID 45 (C): N 112.824 112.824 115.961 -3.137 RESID 45 (C): HA 4.606 4.606 4.933 -0.327 RESID 45 (C): CA 59.236 59.236 58.258 0.978 RESID 45 (C): CB 42.623 42.623 26.450 16.173 RESID 45 (C): H 8.254 8.254 8.238 0.016 RESID 46 (L): N 123.875 123.875 121.471 2.404 RESID 46 (L): HA 4.175 4.175 4.258 -0.083 RESID 46 (L): CA 58.151 58.151 56.966 1.185 RESID 46 (L): CB 42.252 42.252 42.076 0.176 RESID 46 (L): H 7.776 7.776 8.230 -0.454 RESID 47 (D): N 116.880 116.880 117.513 -0.633 RESID 47 (D): HA 4.910 4.910 4.572 0.338 RESID 47 (D): CA 53.585 53.585 55.596 -2.011 RESID 47 (D): CB 40.375 40.375 41.773 -1.398 RESID 47 (D): H 7.852 7.852 7.792 0.060 RESID 48 (T): N 108.053 108.053 112.479 -4.426 RESID 48 (T): HA 4.461 4.461 4.178 0.283 RESID 48 (T): CA 60.844 60.844 61.870 -1.026 RESID 48 (T): CB 73.395 73.395 70.002 3.393 RESID 48 (T): H 7.139 7.139 7.300 -0.161 RESID 49 (K): N 118.308 118.308 119.419 -1.111 RESID 49 (K): HA 4.718 4.718 4.546 0.172 RESID 49 (K): CA 54.044 54.044 55.250 -1.206 RESID 49 (K): CB 36.570 36.570 33.959 2.611 RESID 49 (K): H 8.755 8.755 9.218 -0.463 RESID 50 (G): N 108.996 108.996 109.888 -0.892 RESID 50 (G): CA 46.843 46.843 47.641 -0.798 RESID 50 (G): H 8.866 8.866 8.643 0.223 RESID 51 (K): N 126.155 126.155 121.852 4.303 RESID 51 (K): HA 3.970 3.970 4.093 -0.123 RESID 51 (K): CA 58.110 58.110 59.074 -0.964 RESID 51 (K): CB 32.619 32.619 32.226 0.393 RESID 51 (K): H 9.254 9.254 8.619 0.635 RESID 52 (E): N 116.496 116.496 118.629 -2.133 RESID 52 (E): HA 3.523 3.523 4.135 -0.612 RESID 52 (E): CA 59.390 59.390 58.986 0.404 RESID 52 (E): CB 28.686 28.686 29.650 -0.964 RESID 52 (E): H 8.223 8.223 8.041 0.182 RESID 53 (N): N 119.000 119.000 119.825 -0.825 RESID 53 (N): HA 4.384 4.384 4.662 -0.278 RESID 53 (N): CA 56.978 56.978 55.894 1.084 RESID 53 (N): CB 39.446 39.446 38.635 0.812 RESID 53 (N): H 6.840 6.840 8.635 -1.795 RESID 54 (R): N 118.480 118.480 119.930 -1.450 RESID 54 (R): HA 3.769 3.769 4.082 -0.313 RESID 54 (R): CA 57.397 57.397 57.954 -0.557 RESID 54 (R): CB 28.740 28.740 29.806 -1.066 RESID 54 (R): H 7.456 7.456 8.001 -0.545 RESID 55 (L): N 118.688 118.688 119.297 -0.609 RESID 55 (L): HA 3.808 3.808 4.194 -0.386 RESID 55 (L): CA 58.459 58.459 58.009 0.450 RESID 55 (L): CB 40.120 40.120 41.789 -1.669 RESID 55 (L): H 7.843 7.843 7.725 0.118 RESID 56 (C): N 115.905 115.905 117.272 -1.367 RESID 56 (C): HA 3.873 3.873 3.905 -0.032 RESID 56 (C): CA 63.037 63.037 61.575 1.462 RESID 56 (C): CB 41.905 41.905 25.316 16.589 RESID 56 (C): H 7.752 7.752 7.557 0.195 RESID 57 (Y): N 121.810 121.810 117.615 4.195 RESID 57 (Y): HA 4.143 4.143 4.011 0.132 RESID 57 (Y): CA 61.315 61.315 61.053 0.262 RESID 57 (Y): CB 37.054 37.054 37.502 -0.448 RESID 57 (Y): H 7.911 7.911 7.587 0.324 RESID 58 (Y): N 121.916 121.916 116.720 5.196 RESID 58 (Y): HA 4.375 4.375 4.417 -0.042 RESID 58 (Y): CA 59.009 59.009 59.058 -0.049 RESID 58 (Y): CB 38.024 38.024 38.320 -0.296 RESID 58 (Y): H 8.334 8.334 7.190 1.144 RESID 59 (L): N 114.461 114.461 115.486 -1.025 RESID 59 (L): HA 4.120 4.120 4.085 0.035 RESID 59 (L): CA 55.229 55.229 55.785 -0.556 RESID 59 (L): CB 42.045 42.045 42.173 -0.128 RESID 59 (L): H 8.079 8.079 7.885 0.194 RESID 60 (G): N 102.559 102.559 103.725 -1.166 RESID 60 (G): CA 45.572 45.572 45.453 0.119 RESID 60 (G): H 7.562 7.562 7.603 -0.041 RESID 61 (A): N 120.327 120.327 123.212 -2.885 RESID 61 (A): HA 4.401 4.401 4.267 0.134 RESID 61 (A): CA 51.265 51.265 52.798 -1.533 RESID 61 (A): CB 20.337 20.337 19.320 1.017 RESID 61 (A): H 7.995 7.995 7.580 0.415 RESID 62 (T): N 106.895 106.895 115.045 -8.150 RESID 62 (T): HA 4.518 4.518 4.010 0.508 RESID 62 (T): CA 59.982 59.982 62.815 -2.833 RESID 62 (T): CB 70.540 70.540 68.727 1.813 RESID 62 (T): H 7.156 7.156 7.311 -0.155 RESID 63 (K): N 121.251 121.251 124.356 -3.105 RESID 63 (K): HA 4.097 4.097 4.227 -0.130 RESID 63 (K): CA 58.272 58.272 57.100 1.172 RESID 63 (K): CB 32.155 32.155 31.161 0.994 RESID 63 (K): H 8.626 8.626 8.524 0.102 RESID 64 (D): N 116.607 116.607 119.488 -2.881 RESID 64 (D): HA 4.557 4.557 4.726 -0.169 RESID 64 (D): CA 53.902 53.902 54.564 -0.662 RESID 64 (D): CB 40.106 40.106 41.270 -1.164 RESID 64 (D): H 8.441 8.441 7.986 0.455 RESID 65 (A): N 122.486 122.486 120.457 2.029 RESID 65 (A): HA 4.085 4.085 4.644 -0.559 RESID 65 (A): CA 52.549 52.549 50.867 1.682 RESID 65 (A): CB 19.557 19.557 21.047 -1.490 RESID 65 (A): H 7.368 7.368 7.453 -0.085 RESID 66 (A): N 124.171 124.171 122.445 1.726 RESID 66 (A): HA 4.444 4.444 4.479 -0.035 RESID 66 (A): CA 52.471 52.471 52.306 0.165 RESID 66 (A): CB 19.265 19.265 19.143 0.122 RESID 66 (A): H 8.300 8.300 8.544 -0.244 RESID 67 (T): N 111.638 111.638 117.124 -5.486 RESID 67 (T): HA 4.496 4.496 4.129 0.367 RESID 67 (T): CA 60.881 60.881 64.527 -3.646 RESID 67 (T): CB 70.199 70.199 69.104 1.095 RESID 67 (T): H 7.730 7.730 8.488 -0.758 RESID 68 (K): N 121.732 121.732 121.542 0.190 RESID 68 (K): HA 4.536 4.536 4.264 0.272 RESID 68 (K): CA 56.562 56.562 57.780 -1.218 RESID 68 (K): CB 33.099 33.099 32.406 0.693 RESID 68 (K): H 8.502 8.502 8.049 0.453 RESID 69 (I): HA 4.339 4.339 3.889 0.450 RESID 69 (I): CA 61.706 61.706 63.509 -1.803 RESID 69 (I): CB 37.800 37.800 37.235 0.565 RESID 70 (L): HA 4.131 4.131 4.037 0.094 RESID 70 (L): CA 58.616 58.616 57.678 0.938 RESID 70 (L): CB 41.738 41.738 41.887 -0.149 RESID 71 (S): HA 4.817 4.817 4.239 0.578 RESID 71 (S): CA 60.667 60.667 60.505 0.162 RESID 71 (S): CB 62.646 62.646 63.075 -0.429 RESID 72 (E): HA 4.264 4.264 4.174 0.090 RESID 72 (E): CA 56.629 56.629 58.739 -2.110 RESID 72 (E): CB 28.247 28.247 29.297 -1.050 RESID 73 (V): N 114.786 114.786 117.690 -2.904 RESID 73 (V): HA 4.102 4.102 3.988 0.114 RESID 73 (V): CA 63.741 63.741 65.932 -2.191 RESID 73 (V): CB 33.265 33.265 32.253 1.012 RESID 73 (V): H 7.812 7.812 7.421 0.391 RESID 74 (T): HA 3.767 3.767 3.893 -0.126 RESID 74 (T): CA 65.584 65.584 66.535 -0.951 RESID 74 (T): CB 67.470 67.470 68.187 -0.717 RESID 75 (R): HA 4.246 4.246 4.250 -0.004 RESID 75 (R): CA 61.383 61.383 59.491 1.892 RESID 75 (R): CB 28.620 28.620 27.709 0.911 RESID 76 (P): HA 4.485 4.485 4.303 0.182 RESID 76 (P): CA 65.697 65.697 65.103 0.594 RESID 76 (P): CB 30.895 30.895 31.611 -0.716 RESID 77 (M): N 117.583 117.583 116.710 0.873 RESID 77 (M): HA 4.684 4.684 4.103 0.581 RESID 77 (M): CA 59.347 59.347 57.152 2.195 RESID 77 (M): CB 32.996 32.996 32.358 0.638 RESID 77 (M): H 7.685 7.685 8.427 -0.742 RESID 78 (S): N 114.578 114.578 113.878 0.700 RESID 78 (S): HA 4.226 4.226 4.102 0.124 RESID 78 (S): CA 61.922 61.922 60.744 1.178 RESID 78 (S): CB 62.406 62.406 63.061 -0.655 RESID 78 (S): H 8.285 8.285 7.813 0.472 RESID 79 (V): N 111.248 111.248 118.009 -6.761 RESID 79 (V): HA 4.751 4.751 4.301 0.450 RESID 79 (V): CA 60.126 60.126 60.006 0.120 RESID 79 (V): CB 30.346 30.346 35.644 -5.298 RESID 79 (V): H 7.004 7.004 7.758 -0.754 RESID 80 (H): N 116.703 116.703 124.219 -7.516 RESID 80 (H): HA 4.116 4.116 4.769 -0.653 RESID 80 (H): CA 56.826 56.826 57.726 -0.900 RESID 80 (H): CB 25.889 25.889 28.934 -3.046 RESID 80 (H): H 8.289 8.289 8.782 -0.493 RESID 81 (M): N 120.978 120.978 124.051 -3.073 RESID 81 (M): HA 4.512 4.512 4.904 -0.392 RESID 81 (M): CA 55.007 55.007 52.667 2.340 RESID 81 (M): CB 33.265 33.265 32.952 0.313 RESID 81 (M): H 8.006 8.006 8.331 -0.325 RESID 82 (P): HA 4.341 4.341 4.228 0.113 RESID 82 (P): CA 63.236 63.236 64.780 -1.544 RESID 82 (P): CB 32.663 32.663 30.593 2.070 RESID 83 (A): N 126.545 126.545 120.710 5.835 RESID 83 (A): HA 3.946 3.946 3.958 -0.012 RESID 83 (A): CA 55.973 55.973 55.054 0.918 RESID 83 (A): CB 19.475 19.475 18.636 0.840 RESID 83 (A): H 9.196 9.196 8.184 1.012 RESID 84 (M): N 114.734 114.734 117.469 -2.735 RESID 84 (M): HA 4.024 4.024 4.434 -0.410 RESID 84 (M): CA 58.812 58.812 58.080 0.732 RESID 84 (M): CB 32.242 32.242 32.021 0.221 RESID 84 (M): H 9.289 9.289 8.118 1.171 RESID 85 (K): N 116.490 116.490 118.684 -2.194 RESID 85 (K): HA 4.174 4.174 4.264 -0.090 RESID 85 (K): CA 58.116 58.116 58.730 -0.614 RESID 85 (K): CB 31.793 31.793 32.550 -0.757 RESID 85 (K): H 6.997 6.997 8.622 -1.625 RESID 86 (I): N 120.561 120.561 121.169 -0.608 RESID 86 (I): HA 3.615 3.615 3.729 -0.114 RESID 86 (I): CA 66.278 66.278 64.872 1.406 RESID 86 (I): CB 37.520 37.520 37.905 -0.385 RESID 86 (I): H 7.875 7.875 7.522 0.353 RESID 87 (C): N 117.323 117.323 119.735 -2.412 RESID 87 (C): HA 4.076 4.076 4.070 0.006 RESID 87 (C): CA 61.060 61.060 62.336 -1.276 RESID 87 (C): CB 42.733 42.733 25.712 17.021 RESID 87 (C): H 8.643 8.643 8.131 0.512 RESID 88 (E): N 118.070 118.070 120.425 -2.355 RESID 88 (E): HA 3.948 3.948 3.972 -0.024 RESID 88 (E): CA 59.763 59.763 59.664 0.099 RESID 88 (E): CB 29.764 29.764 29.399 0.364 RESID 88 (E): H 8.045 8.045 8.403 -0.358 RESID 89 (K): N 119.719 119.719 119.119 0.600 RESID 89 (K): HA 4.138 4.138 4.072 0.066 RESID 89 (K): CA 59.130 59.130 59.186 -0.056 RESID 89 (K): CB 31.703 31.703 32.319 -0.616 RESID 89 (K): H 7.530 7.530 7.678 -0.148 RESID 90 (L): N 119.550 119.550 119.019 0.531 RESID 90 (L): HA 3.965 3.965 4.226 -0.261 RESID 90 (L): CA 57.343 57.343 57.249 0.094 RESID 90 (L): CB 40.991 40.991 41.750 -0.759 RESID 90 (L): H 8.422 8.422 7.811 0.611 RESID 91 (K): N 119.180 119.180 118.036 1.144 RESID 91 (K): HA 3.862 3.862 4.419 -0.557 RESID 91 (K): CA 58.605 58.605 57.623 0.982 RESID 91 (K): CB 32.477 32.477 31.618 0.859 RESID 91 (K): H 8.218 8.218 8.334 -0.116 RESID 92 (K): N 113.632 113.632 118.582 -4.950 RESID 92 (K): HA 4.053 4.053 4.055 -0.002 RESID 92 (K): CA 57.558 57.558 58.474 -0.916 RESID 92 (K): CB 31.934 31.934 32.500 -0.566 RESID 92 (K): H 6.984 6.984 7.613 -0.629 RESID 93 (L): N 119.104 119.104 117.315 1.789 RESID 93 (L): HA 4.290 4.290 4.209 0.081 RESID 93 (L): CA 56.104 56.104 56.703 -0.599 RESID 93 (L): CB 42.102 42.102 42.866 -0.764 RESID 93 (L): H 7.456 7.456 7.491 -0.035 RESID 94 (D): N 116.790 116.790 118.392 -1.602 RESID 94 (D): HA 4.556 4.556 4.713 -0.157 RESID 94 (D): CA 54.366 54.366 53.801 0.565 RESID 94 (D): CB 41.173 41.173 42.074 -0.901 RESID 94 (D): H 7.911 7.911 7.841 0.070 RESID 95 (S): N 122.399 122.399 121.126 1.273 RESID 95 (S): HA 4.186 4.186 4.244 -0.058 RESID 95 (S): CA 61.472 61.472 60.395 1.077 RESID 95 (S): CB 62.568 62.568 62.886 -0.318 RESID 95 (S): H 8.894 8.894 8.812 0.082 RESID 96 (Q): N 120.800 120.800 119.744 1.056 RESID 96 (Q): HA 3.862 3.862 4.036 -0.174 RESID 96 (Q): CA 58.151 58.151 57.900 0.251 RESID 96 (Q): CB 28.417 28.417 28.344 0.073 RESID 96 (Q): H 8.610 8.610 7.794 0.816 RESID 97 (I): N 117.387 117.387 118.084 -0.697 RESID 97 (I): HA 3.399 3.399 3.599 -0.200 RESID 97 (I): CA 65.831 65.831 64.461 1.370 RESID 97 (I): CB 38.274 38.274 37.856 0.418 RESID 97 (I): H 7.470 7.470 7.492 -0.022 RESID 98 (C): N 113.485 113.485 118.332 -4.847 RESID 98 (C): HA 5.071 5.071 4.305 0.766 RESID 98 (C): CA 61.973 61.973 60.143 1.830 RESID 98 (C): CB 48.586 48.586 27.226 21.360 RESID 98 (C): H 7.410 7.410 7.551 -0.141 RESID 99 (E): N 119.123 119.123 118.829 0.294 RESID 99 (E): HA 4.323 4.323 4.420 -0.097 RESID 99 (E): CA 56.726 56.726 55.800 0.926 RESID 99 (E): CB 29.979 29.979 27.963 2.016 RESID 99 (E): H 7.308 7.308 8.155 -0.847 RESID 100 (L): N 115.771 115.771 121.107 -5.336 RESID 100 (L): HA 4.297 4.297 4.155 0.142 RESID 100 (L): CA 55.682 55.682 56.059 -0.377 RESID 100 (L): CB 42.961 42.961 43.239 -0.278 RESID 100 (L): H 6.496 6.496 7.226 -0.730 RESID 101 (K): N 125.672 125.672 113.991 11.681 RESID 101 (K): HA 4.594 4.594 4.205 0.389 RESID 101 (K): CA 55.350 55.350 56.817 -1.467 RESID 101 (K): CB 35.723 35.723 30.030 5.692 RESID 101 (K): H 8.575 8.575 7.837 0.738 RESID 102 (Y): N 120.395 120.395 124.022 -3.627 RESID 102 (Y): HA 4.382 4.382 4.060 0.322 RESID 102 (Y): CA 60.024 60.024 62.013 -1.989 RESID 102 (Y): CB 38.328 38.328 38.736 -0.408 RESID 102 (Y): H 8.756 8.756 9.332 -0.576 RESID 103 (E): N 121.550 121.550 116.599 4.951 RESID 103 (E): HA 4.392 4.392 4.363 0.029 RESID 103 (E): CA 56.327 56.327 57.387 -1.060 RESID 103 (E): CB 30.302 30.302 30.549 -0.247 RESID 103 (E): H 8.835 8.835 8.755 0.080 RESID 104 (K): N 122.957 122.957 119.508 3.449 RESID 104 (K): HA 4.461 4.461 4.461 0.000 RESID 104 (K): CA 56.274 56.274 57.001 -0.727 RESID 104 (K): CB 33.047 33.047 32.734 0.313 RESID 104 (K): H 8.490 8.490 8.149 0.341 N HA C CA CB H RESID 3 (A): -0.971 -0.097 ----- -0.281 -1.054 -0.624 RESID 4 (G): 0.271 ----- ----- -1.689 ----- 0.337 RESID 5 (G): -4.068 ----- ----- -0.216 ----- -0.215 RESID 6 (R): 0.231 0.108 ----- 0.564 -0.728 0.235 RESID 7 (P): ----- -0.164 ----- 1.134 -0.231 ----- RESID 8 (G): 0.265 ----- ----- -0.612 ----- 0.003 RESID 9 (A): 2.752 -0.132 ----- -1.153 -0.233 0.270 RESID 10 (D): 2.550 -0.032 ----- -0.853 -0.228 0.084 RESID 11 (C): ----- 0.216 ----- -6.229 13.012 ----- RESID 12 (E): ----- -0.380 ----- 4.346 1.099 ----- RESID 13 (V): -3.765 -0.036 ----- -2.034 0.027 -1.514 RESID 14 (C): ----- -0.148 ----- -1.240 15.070 ----- RESID 15 (K): ----- -0.078 ----- -1.940 0.445 ----- RESID 16 (E): ----- 0.181 ----- -0.231 -0.017 -0.476 RESID 17 (F): -0.714 -0.104 ----- 0.357 1.210 0.916 RESID 18 (L): -3.407 0.102 ----- -0.469 -0.695 0.259 RESID 19 (N): 0.536 0.362 ----- -0.037 -0.648 0.188 RESID 20 (R): 2.273 0.091 ----- 0.973 0.563 -0.126 RESID 21 (F): 2.252 0.252 ----- -1.291 0.018 0.245 RESID 22 (Y): 0.764 0.118 ----- -1.098 -0.021 0.622 RESID 23 (K): -0.950 -0.225 ----- 0.410 0.557 0.042 RESID 24 (S): -3.116 -0.169 ----- 0.055 0.057 -0.637 RESID 25 (L): -3.663 -0.260 ----- -0.476 0.585 -0.387 RESID 26 (I): 0.614 0.275 ----- -0.172 0.994 0.427 RESID 27 (D): 2.243 0.029 ----- 0.243 -0.505 0.619 RESID 28 (R): -1.856 0.129 ----- -0.327 0.952 -0.630 RESID 29 (G): 2.289 ----- ----- 1.482 ----- 0.014 RESID 30 (V): -1.495 -0.690 ----- 1.635 0.834 -0.485 RESID 31 (N): -1.439 0.009 ----- 1.060 -0.598 0.425 RESID 32 (F): 7.958 -0.065 ----- -1.846 -1.580 -0.143 RESID 33 (S): -1.983 0.332 ----- -1.661 1.153 -0.570 RESID 34 (L): -4.147 -0.145 ----- 1.415 0.370 0.127 RESID 35 (D): -0.832 -0.024 ----- -0.321 -0.631 -0.129 RESID 36 (T): 0.817 -0.154 ----- -0.636 -0.152 0.354 RESID 37 (I): -0.821 -0.312 ----- 0.162 -0.024 -0.049 RESID 38 (E): -1.092 -0.307 ----- 1.168 0.458 0.061 RESID 39 (K): -1.808 -0.209 ----- 1.374 0.341 -0.039 RESID 40 (E): -2.172 -0.050 ----- -0.666 -0.871 0.341 RESID 41 (L): 5.196 0.194 ----- 0.466 -1.398 0.673 RESID 42 (I): 0.857 -0.245 ----- 1.323 -0.376 0.433 RESID 43 (S): -2.194 0.160 ----- -0.282 -0.505 -0.544 RESID 44 (F): 4.946 0.033 ----- -0.754 1.151 0.321 RESID 45 (C): -3.137 -0.327 ----- 0.978 16.173 0.016 RESID 46 (L): 2.404 -0.083 ----- 1.185 0.176 -0.454 RESID 47 (D): -0.633 0.338 ----- -2.011 -1.398 0.060 RESID 48 (T): -4.426 0.283 ----- -1.026 3.393 -0.161 RESID 49 (K): -1.111 0.172 ----- -1.206 2.611 -0.463 RESID 50 (G): -0.892 ----- ----- -0.798 ----- 0.223 RESID 51 (K): 4.303 -0.123 ----- -0.964 0.393 0.635 RESID 52 (E): -2.133 -0.612 ----- 0.404 -0.964 0.182 RESID 53 (N): -0.825 -0.278 ----- 1.084 0.812 -1.795 RESID 54 (R): -1.450 -0.313 ----- -0.557 -1.066 -0.545 RESID 55 (L): -0.609 -0.386 ----- 0.450 -1.669 0.118 RESID 56 (C): -1.367 -0.032 ----- 1.462 16.589 0.195 RESID 57 (Y): 4.195 0.132 ----- 0.262 -0.448 0.324 RESID 58 (Y): 5.196 -0.042 ----- -0.049 -0.296 1.144 RESID 59 (L): -1.025 0.035 ----- -0.556 -0.128 0.194 RESID 60 (G): -1.166 ----- ----- 0.119 ----- -0.041 RESID 61 (A): -2.885 0.134 ----- -1.533 1.017 0.415 RESID 62 (T): -8.150 0.508 ----- -2.833 1.813 -0.155 RESID 63 (K): -3.105 -0.130 ----- 1.172 0.994 0.102 RESID 64 (D): -2.881 -0.169 ----- -0.662 -1.164 0.455 RESID 65 (A): 2.029 -0.559 ----- 1.682 -1.490 -0.085 RESID 66 (A): 1.726 -0.035 ----- 0.165 0.122 -0.244 RESID 67 (T): -5.486 0.367 ----- -3.646 1.095 -0.758 RESID 68 (K): 0.190 0.272 ----- -1.218 0.693 0.453 RESID 69 (I): ----- 0.450 ----- -1.803 0.565 ----- RESID 70 (L): ----- 0.094 ----- 0.938 -0.149 ----- RESID 71 (S): ----- 0.578 ----- 0.162 -0.429 ----- RESID 72 (E): ----- 0.090 ----- -2.110 -1.050 ----- RESID 73 (V): -2.904 0.114 ----- -2.191 1.012 0.391 RESID 74 (T): ----- -0.126 ----- -0.951 -0.717 ----- RESID 75 (R): ----- -0.004 ----- 1.892 0.911 ----- RESID 76 (P): ----- 0.182 ----- 0.594 -0.716 ----- RESID 77 (M): 0.873 0.581 ----- 2.195 0.638 -0.742 RESID 78 (S): 0.700 0.124 ----- 1.178 -0.655 0.472 RESID 79 (V): -6.761 0.450 ----- 0.120 -5.298 -0.754 RESID 80 (H): -7.516 -0.653 ----- -0.900 -3.046 -0.493 RESID 81 (M): -3.073 -0.392 ----- 2.340 0.313 -0.325 RESID 82 (P): ----- 0.113 ----- -1.544 2.070 ----- RESID 83 (A): 5.835 -0.012 ----- 0.918 0.840 1.012 RESID 84 (M): -2.735 -0.410 ----- 0.732 0.221 1.171 RESID 85 (K): -2.194 -0.090 ----- -0.614 -0.757 -1.625 RESID 86 (I): -0.608 -0.114 ----- 1.406 -0.385 0.353 RESID 87 (C): -2.412 0.006 ----- -1.276 17.021 0.512 RESID 88 (E): -2.355 -0.024 ----- 0.099 0.364 -0.358 RESID 89 (K): 0.600 0.066 ----- -0.056 -0.616 -0.148 RESID 90 (L): 0.531 -0.261 ----- 0.094 -0.759 0.611 RESID 91 (K): 1.144 -0.557 ----- 0.982 0.859 -0.116 RESID 92 (K): -4.950 -0.002 ----- -0.916 -0.566 -0.629 RESID 93 (L): 1.789 0.081 ----- -0.599 -0.764 -0.035 RESID 94 (D): -1.602 -0.157 ----- 0.565 -0.901 0.070 RESID 95 (S): 1.273 -0.058 ----- 1.077 -0.318 0.082 RESID 96 (Q): 1.056 -0.174 ----- 0.251 0.073 0.816 RESID 97 (I): -0.697 -0.200 ----- 1.370 0.418 -0.022 RESID 98 (C): -4.847 0.766 ----- 1.830 21.360 -0.141 RESID 99 (E): 0.294 -0.097 ----- 0.926 2.016 -0.847 RESID 100 (L): -5.336 0.142 ----- -0.377 -0.278 -0.730 RESID 101 (K): 11.681 0.389 ----- -1.467 5.692 0.738 RESID 102 (Y): -3.627 0.322 ----- -1.989 -0.408 -0.576 RESID 103 (E): 4.951 0.029 ----- -1.060 -0.247 0.080 RESID 104 (K): 3.449 0.000 ----- -0.727 0.313 0.341 DATA CS_STAT_INFO N RMS: 3.305 ppm Count: 89 Average Difference: 0.436 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 107 Average Difference: -0.009 +/- 0.281 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: 1.397 ppm Count: 103 Average Difference: 0.144 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 4.339 ppm Count: 97 Average Difference: -1.041 +/- 4.234 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 90 Average Difference: 0.000 +/- 0.550 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 125.334 -3.744 RESID 2 (E): HA 4.294 4.294 4.180 0.114 RESID 2 (E): CA 56.517 56.517 57.583 -1.066 RESID 2 (E): CB 30.151 30.151 28.177 1.974 RESID 2 (E): H 8.621 8.621 8.697 -0.076 RESID 3 (A): N 125.815 125.815 128.868 -3.053 RESID 3 (A): HA 4.366 4.366 4.564 -0.198 RESID 3 (A): CA 52.657 52.657 51.184 1.473 RESID 3 (A): CB 18.947 18.947 18.101 0.846 RESID 3 (A): H 8.598 8.598 8.130 0.468 RESID 4 (G): N 108.386 108.386 111.029 -2.643 RESID 4 (G): CA 45.137 45.137 44.866 0.271 RESID 4 (G): H 8.487 8.487 7.755 0.732 RESID 5 (G): N 108.367 108.367 110.622 -2.255 RESID 5 (G): CA 44.754 44.754 44.634 0.120 RESID 5 (G): H 8.274 8.274 8.456 -0.182 RESID 6 (R): N 121.577 121.577 120.659 0.918 RESID 6 (R): HA 4.675 4.675 4.046 0.629 RESID 6 (R): CA 53.881 53.881 55.499 -1.618 RESID 6 (R): CB 30.135 30.135 29.552 0.583 RESID 6 (R): H 8.297 8.297 8.095 0.202 RESID 7 (P): HA 4.491 4.491 4.643 -0.152 RESID 7 (P): CA 63.353 63.353 62.329 1.024 RESID 7 (P): CB 32.047 32.047 31.006 1.041 RESID 8 (G): N 109.658 109.658 107.939 1.719 RESID 8 (G): CA 45.088 45.088 46.097 -1.009 RESID 8 (G): H 8.660 8.660 8.222 0.438 RESID 9 (A): N 123.995 123.995 120.953 3.042 RESID 9 (A): HA 4.440 4.440 4.826 -0.386 RESID 9 (A): CA 51.797 51.797 52.733 -0.936 RESID 9 (A): CB 19.279 19.279 19.290 -0.011 RESID 9 (A): H 8.200 8.200 7.813 0.387 RESID 10 (D): N 119.834 119.834 118.629 1.205 RESID 10 (D): HA 4.657 4.657 4.734 -0.077 RESID 10 (D): CA 54.540 54.540 55.051 -0.511 RESID 10 (D): CB 41.506 41.506 42.938 -1.432 RESID 10 (D): H 8.290 8.290 8.400 -0.110 RESID 11 (C): HA 4.630 4.630 4.620 0.010 RESID 11 (C): CA 54.758 54.758 59.862 -5.104 RESID 11 (C): CB 40.460 40.460 27.660 12.800 RESID 12 (E): HA 3.964 3.964 4.367 -0.403 RESID 12 (E): CA 61.377 61.377 57.457 3.920 RESID 12 (E): CB 31.255 31.255 29.982 1.273 RESID 13 (V): N 117.224 117.224 122.004 -4.780 RESID 13 (V): HA 3.746 3.746 3.311 0.435 RESID 13 (V): CA 65.046 65.046 67.600 -2.554 RESID 13 (V): CB 31.218 31.218 31.819 -0.601 RESID 13 (V): H 7.040 7.040 8.313 -1.273 RESID 14 (C): HA 4.085 4.085 4.091 -0.006 RESID 14 (C): CA 61.445 61.445 62.239 -0.794 RESID 14 (C): CB 41.219 41.219 25.657 15.562 RESID 15 (K): HA 4.059 4.059 3.877 0.182 RESID 15 (K): CA 57.571 57.571 59.869 -2.298 RESID 15 (K): CB 32.250 32.250 31.883 0.367 RESID 16 (E): HA 4.331 4.331 4.081 0.250 RESID 16 (E): CA 59.174 59.174 59.547 -0.373 RESID 16 (E): CB 29.406 29.406 29.383 0.023 RESID 16 (E): H 8.098 8.098 8.568 -0.470 RESID 17 (F): N 120.745 120.745 120.915 -0.170 RESID 17 (F): HA 4.315 4.315 4.437 -0.122 RESID 17 (F): CA 62.514 62.514 62.145 0.368 RESID 17 (F): CB 40.513 40.513 39.271 1.242 RESID 17 (F): H 9.126 9.126 8.424 0.702 RESID 18 (L): N 115.787 115.787 118.951 -3.164 RESID 18 (L): HA 4.143 4.143 3.882 0.261 RESID 18 (L): CA 57.877 57.877 58.384 -0.507 RESID 18 (L): CB 40.952 40.952 41.496 -0.544 RESID 18 (L): H 8.505 8.505 8.145 0.360 RESID 19 (N): N 117.635 117.635 116.785 0.850 RESID 19 (N): HA 4.876 4.876 4.522 0.353 RESID 19 (N): CA 56.474 56.474 56.706 -0.232 RESID 19 (N): CB 38.328 38.328 38.929 -0.601 RESID 19 (N): H 8.405 8.405 8.120 0.285 RESID 20 (R): N 122.851 122.851 119.965 2.886 RESID 20 (R): HA 4.117 4.117 4.123 -0.006 RESID 20 (R): CA 60.289 60.289 59.317 0.972 RESID 20 (R): CB 30.455 30.455 30.102 0.353 RESID 20 (R): H 8.325 8.325 8.039 0.286 RESID 21 (F): N 121.774 121.774 121.791 -0.017 RESID 21 (F): HA 3.280 3.280 3.140 0.140 RESID 21 (F): CA 59.011 59.011 61.002 -1.991 RESID 21 (F): CB 38.011 38.011 38.089 -0.078 RESID 21 (F): H 8.438 8.438 8.221 0.217 RESID 22 (Y): N 119.937 119.937 119.866 0.071 RESID 22 (Y): HA 3.789 3.789 3.905 -0.116 RESID 22 (Y): CA 61.652 61.652 59.912 1.740 RESID 22 (Y): CB 38.274 38.274 38.241 0.033 RESID 22 (Y): H 8.708 8.708 8.428 0.280 RESID 23 (K): N 116.431 116.431 117.215 -0.784 RESID 23 (K): HA 3.859 3.859 3.997 -0.138 RESID 23 (K): CA 59.143 59.143 58.074 1.069 RESID 23 (K): CB 32.217 32.217 31.539 0.678 RESID 23 (K): H 7.928 7.928 7.672 0.256 RESID 24 (S): N 113.888 113.888 118.053 -4.165 RESID 24 (S): HA 4.325 4.325 4.156 0.169 RESID 24 (S): CA 61.016 61.016 62.225 -1.210 RESID 24 (S): CB 62.837 62.837 62.728 0.109 RESID 24 (S): H 7.665 7.665 7.722 -0.057 RESID 25 (L): N 119.663 119.663 120.889 -1.226 RESID 25 (L): HA 3.679 3.679 3.968 -0.289 RESID 25 (L): CA 57.505 57.505 57.777 -0.272 RESID 25 (L): CB 41.902 41.902 41.012 0.890 RESID 25 (L): H 7.573 7.573 7.568 0.005 RESID 26 (I): N 119.781 119.781 119.812 -0.031 RESID 26 (I): HA 3.856 3.856 3.684 0.172 RESID 26 (I): CA 63.549 63.549 63.799 -0.250 RESID 26 (I): CB 37.305 37.305 36.712 0.593 RESID 26 (I): H 8.094 8.094 7.045 1.049 RESID 27 (D): N 122.421 122.421 120.362 2.059 RESID 27 (D): HA 4.376 4.376 4.317 0.059 RESID 27 (D): CA 57.020 57.020 56.953 0.067 RESID 27 (D): CB 40.080 40.080 41.203 -1.123 RESID 27 (D): H 9.091 9.091 8.400 0.691 RESID 28 (R): N 115.349 115.349 117.406 -2.057 RESID 28 (R): HA 4.305 4.305 4.196 0.109 RESID 28 (R): CA 56.498 56.498 56.416 0.082 RESID 28 (R): CB 31.613 31.613 30.685 0.928 RESID 28 (R): H 7.587 7.587 8.112 -0.525 RESID 29 (G): N 109.999 109.999 107.728 2.271 RESID 29 (G): CA 46.661 46.661 45.439 1.222 RESID 29 (G): H 7.909 7.909 7.507 0.402 RESID 30 (V): N 118.740 118.740 117.095 1.645 RESID 30 (V): HA 3.759 3.759 4.474 -0.715 RESID 30 (V): CA 62.470 62.470 60.826 1.644 RESID 30 (V): CB 32.326 32.326 32.873 -0.547 RESID 30 (V): H 7.701 7.701 7.922 -0.221 RESID 31 (N): N 123.250 123.250 117.375 5.875 RESID 31 (N): HA 4.713 4.713 4.654 0.059 RESID 31 (N): CA 53.488 53.488 51.732 1.756 RESID 31 (N): CB 39.211 39.211 40.088 -0.877 RESID 31 (N): H 8.498 8.498 7.573 0.925 RESID 32 (F): N 126.076 126.076 115.027 11.049 RESID 32 (F): HA 4.138 4.138 4.090 0.048 RESID 32 (F): CA 58.647 58.647 60.974 -2.327 RESID 32 (F): CB 36.779 36.779 37.857 -1.078 RESID 32 (F): H 8.783 8.783 8.678 0.105 RESID 33 (S): N 115.958 115.958 117.775 -1.817 RESID 33 (S): HA 4.736 4.736 4.453 0.283 RESID 33 (S): CA 56.745 56.745 58.634 -1.889 RESID 33 (S): CB 64.899 64.899 62.924 1.975 RESID 33 (S): H 7.699 7.699 8.159 -0.460 RESID 34 (L): N 124.359 124.359 129.513 -5.154 RESID 34 (L): HA 3.853 3.853 4.050 -0.197 RESID 34 (L): CA 59.671 59.671 58.842 0.829 RESID 34 (L): CB 41.546 41.546 41.210 0.336 RESID 34 (L): H 8.935 8.935 8.590 0.345 RESID 35 (D): N 115.345 115.345 117.001 -1.656 RESID 35 (D): HA 4.378 4.378 4.447 -0.069 RESID 35 (D): CA 56.858 56.858 57.571 -0.713 RESID 35 (D): CB 40.160 40.160 40.832 -0.672 RESID 35 (D): H 8.575 8.575 8.755 -0.180 RESID 36 (T): N 116.789 116.789 116.355 0.434 RESID 36 (T): HA 4.015 4.015 4.196 -0.181 RESID 36 (T): CA 66.069 66.069 66.850 -0.782 RESID 36 (T): CB 68.780 68.780 68.910 -0.130 RESID 36 (T): H 7.593 7.593 7.398 0.195 RESID 37 (I): N 120.685 120.685 122.323 -1.638 RESID 37 (I): HA 3.369 3.369 3.776 -0.407 RESID 37 (I): CA 65.800 65.800 65.852 -0.052 RESID 37 (I): CB 37.091 37.091 37.529 -0.438 RESID 37 (I): H 8.436 8.436 8.768 -0.332 RESID 38 (E): N 118.792 118.792 121.284 -2.492 RESID 38 (E): HA 3.678 3.678 3.903 -0.225 RESID 38 (E): CA 61.060 61.060 59.990 1.070 RESID 38 (E): CB 29.871 29.871 29.522 0.349 RESID 38 (E): H 8.122 8.122 8.343 -0.221 RESID 39 (K): N 116.986 116.986 119.569 -2.583 RESID 39 (K): HA 3.961 3.961 4.098 -0.137 RESID 39 (K): CA 59.746 59.746 58.709 1.037 RESID 39 (K): CB 32.310 32.310 32.140 0.170 RESID 39 (K): H 7.586 7.586 7.651 -0.064 RESID 40 (E): N 117.892 117.892 119.959 -2.067 RESID 40 (E): HA 4.205 4.205 4.240 -0.035 RESID 40 (E): CA 58.359 58.359 59.152 -0.793 RESID 40 (E): CB 28.579 28.579 29.529 -0.950 RESID 40 (E): H 8.690 8.690 8.506 0.184 RESID 41 (L): N 125.830 125.830 121.259 4.571 RESID 41 (L): HA 3.547 3.547 3.679 -0.132 RESID 41 (L): CA 57.828 57.828 57.995 -0.167 RESID 41 (L): CB 40.338 40.338 41.737 -1.399 RESID 41 (L): H 8.978 8.978 8.409 0.569 RESID 42 (I): N 119.900 119.900 119.980 -0.080 RESID 42 (I): HA 3.584 3.584 3.846 -0.262 RESID 42 (I): CA 65.832 65.832 65.285 0.547 RESID 42 (I): CB 37.790 37.790 37.869 -0.079 RESID 42 (I): H 7.884 7.884 7.891 -0.007 RESID 43 (S): N 114.071 114.071 115.180 -1.109 RESID 43 (S): HA 4.277 4.277 4.185 0.092 RESID 43 (S): CA 61.598 61.598 62.093 -0.495 RESID 43 (S): CB 62.767 62.767 63.273 -0.506 RESID 43 (S): H 7.791 7.791 8.163 -0.372 RESID 44 (F): N 125.036 125.036 122.180 2.856 RESID 44 (F): HA 4.329 4.329 4.262 0.067 RESID 44 (F): CA 61.257 61.257 61.699 -0.442 RESID 44 (F): CB 40.631 40.631 39.243 1.388 RESID 44 (F): H 9.060 9.060 8.828 0.232 RESID 45 (C): N 112.824 112.824 119.533 -6.709 RESID 45 (C): HA 4.606 4.606 4.541 0.065 RESID 45 (C): CA 59.236 59.236 61.671 -2.435 RESID 45 (C): CB 42.623 42.623 25.997 16.626 RESID 45 (C): H 8.254 8.254 8.678 -0.424 RESID 46 (L): N 123.875 123.875 119.832 4.043 RESID 46 (L): HA 4.175 4.175 4.277 -0.102 RESID 46 (L): CA 58.151 58.151 57.229 0.922 RESID 46 (L): CB 42.252 42.252 41.572 0.680 RESID 46 (L): H 7.776 7.776 7.629 0.147 RESID 47 (D): N 116.880 116.880 116.609 0.271 RESID 47 (D): HA 4.910 4.910 4.505 0.405 RESID 47 (D): CA 53.585 53.585 55.648 -2.063 RESID 47 (D): CB 40.375 40.375 41.728 -1.353 RESID 47 (D): H 7.852 7.852 8.309 -0.457 RESID 48 (T): N 108.053 108.053 114.126 -6.073 RESID 48 (T): HA 4.461 4.461 4.112 0.349 RESID 48 (T): CA 60.844 60.844 61.956 -1.112 RESID 48 (T): CB 73.395 73.395 69.697 3.698 RESID 48 (T): H 7.139 7.139 7.620 -0.481 RESID 49 (K): N 118.308 118.308 119.350 -1.042 RESID 49 (K): HA 4.718 4.718 4.515 0.203 RESID 49 (K): CA 54.044 54.044 54.867 -0.823 RESID 49 (K): CB 36.570 36.570 33.091 3.479 RESID 49 (K): H 8.755 8.755 9.298 -0.543 RESID 50 (G): N 108.996 108.996 110.292 -1.296 RESID 50 (G): CA 46.843 46.843 47.769 -0.926 RESID 50 (G): H 8.866 8.866 8.648 0.218 RESID 51 (K): N 126.155 126.155 121.347 4.808 RESID 51 (K): HA 3.970 3.970 4.167 -0.197 RESID 51 (K): CA 58.110 58.110 59.073 -0.963 RESID 51 (K): CB 32.619 32.619 32.247 0.372 RESID 51 (K): H 9.254 9.254 8.505 0.749 RESID 52 (E): N 116.496 116.496 118.666 -2.170 RESID 52 (E): HA 3.523 3.523 4.156 -0.633 RESID 52 (E): CA 59.390 59.390 59.244 0.146 RESID 52 (E): CB 28.686 28.686 29.791 -1.105 RESID 52 (E): H 8.223 8.223 8.154 0.069 RESID 53 (N): N 119.000 119.000 117.334 1.666 RESID 53 (N): HA 4.384 4.384 4.771 -0.387 RESID 53 (N): CA 56.978 56.978 55.301 1.677 RESID 53 (N): CB 39.446 39.446 38.498 0.948 RESID 53 (N): H 6.840 6.840 8.678 -1.838 RESID 54 (R): N 118.480 118.480 118.787 -0.307 RESID 54 (R): HA 3.769 3.769 4.453 -0.684 RESID 54 (R): CA 57.397 57.397 57.278 0.119 RESID 54 (R): CB 28.740 28.740 30.025 -1.285 RESID 54 (R): H 7.456 7.456 7.683 -0.227 RESID 55 (L): N 118.688 118.688 122.212 -3.524 RESID 55 (L): HA 3.808 3.808 4.493 -0.685 RESID 55 (L): CA 58.459 58.459 57.976 0.483 RESID 55 (L): CB 40.120 40.120 41.652 -1.532 RESID 55 (L): H 7.843 7.843 7.862 -0.019 RESID 56 (C): N 115.905 115.905 115.804 0.101 RESID 56 (C): HA 3.873 3.873 3.971 -0.098 RESID 56 (C): CA 63.037 63.037 59.751 3.286 RESID 56 (C): CB 41.905 41.905 25.093 16.812 RESID 56 (C): H 7.752 7.752 7.986 -0.234 RESID 57 (Y): N 121.810 121.810 121.011 0.799 RESID 57 (Y): HA 4.143 4.143 4.337 -0.194 RESID 57 (Y): CA 61.315 61.315 60.805 0.510 RESID 57 (Y): CB 37.054 37.054 37.825 -0.771 RESID 57 (Y): H 7.911 7.911 7.693 0.218 RESID 58 (Y): N 121.916 121.916 115.336 6.580 RESID 58 (Y): HA 4.375 4.375 4.383 -0.008 RESID 58 (Y): CA 59.009 59.009 59.803 -0.794 RESID 58 (Y): CB 38.024 38.024 38.340 -0.316 RESID 58 (Y): H 8.334 8.334 7.304 1.030 RESID 59 (L): N 114.461 114.461 116.767 -2.306 RESID 59 (L): HA 4.120 4.120 4.210 -0.090 RESID 59 (L): CA 55.229 55.229 55.123 0.106 RESID 59 (L): CB 42.045 42.045 42.045 0.000 RESID 59 (L): H 8.079 8.079 7.941 0.138 RESID 60 (G): N 102.559 102.559 105.950 -3.391 RESID 60 (G): CA 45.572 45.572 45.489 0.083 RESID 60 (G): H 7.562 7.562 8.118 -0.556 RESID 61 (A): N 120.327 120.327 126.026 -5.699 RESID 61 (A): HA 4.401 4.401 4.366 0.035 RESID 61 (A): CA 51.265 51.265 51.512 -0.247 RESID 61 (A): CB 20.337 20.337 18.052 2.285 RESID 61 (A): H 7.995 7.995 7.689 0.306 RESID 62 (T): N 106.895 106.895 110.434 -3.539 RESID 62 (T): HA 4.518 4.518 4.482 0.036 RESID 62 (T): CA 59.982 59.982 61.050 -1.068 RESID 62 (T): CB 70.540 70.540 71.540 -1.000 RESID 62 (T): H 7.156 7.156 7.693 -0.537 RESID 63 (K): N 121.251 121.251 124.493 -3.242 RESID 63 (K): HA 4.097 4.097 4.165 -0.068 RESID 63 (K): CA 58.272 58.272 58.713 -0.441 RESID 63 (K): CB 32.155 32.155 32.269 -0.114 RESID 63 (K): H 8.626 8.626 8.610 0.016 RESID 64 (D): N 116.607 116.607 115.820 0.787 RESID 64 (D): HA 4.557 4.557 4.684 -0.127 RESID 64 (D): CA 53.902 53.902 54.612 -0.710 RESID 64 (D): CB 40.106 40.106 41.568 -1.462 RESID 64 (D): H 8.441 8.441 8.035 0.406 RESID 65 (A): N 122.486 122.486 121.722 0.764 RESID 65 (A): HA 4.085 4.085 4.577 -0.492 RESID 65 (A): CA 52.549 52.549 51.075 1.474 RESID 65 (A): CB 19.557 19.557 20.699 -1.142 RESID 65 (A): H 7.368 7.368 7.305 0.063 RESID 66 (A): N 124.171 124.171 121.299 2.872 RESID 66 (A): HA 4.444 4.444 4.432 0.012 RESID 66 (A): CA 52.471 52.471 51.958 0.513 RESID 66 (A): CB 19.265 19.265 19.327 -0.062 RESID 66 (A): H 8.300 8.300 8.527 -0.227 RESID 67 (T): N 111.638 111.638 115.988 -4.350 RESID 67 (T): HA 4.496 4.496 4.240 0.256 RESID 67 (T): CA 60.881 60.881 63.713 -2.832 RESID 67 (T): CB 70.199 70.199 69.156 1.042 RESID 67 (T): H 7.730 7.730 8.565 -0.835 RESID 68 (K): N 121.732 121.732 121.269 0.463 RESID 68 (K): HA 4.536 4.536 4.210 0.326 RESID 68 (K): CA 56.562 56.562 58.695 -2.133 RESID 68 (K): CB 33.099 33.099 32.413 0.685 RESID 68 (K): H 8.502 8.502 8.151 0.351 RESID 69 (I): HA 4.339 4.339 3.988 0.351 RESID 69 (I): CA 61.706 61.706 62.691 -0.985 RESID 69 (I): CB 37.800 37.800 38.005 -0.205 RESID 70 (L): HA 4.131 4.131 4.126 0.005 RESID 70 (L): CA 58.616 58.616 57.437 1.179 RESID 70 (L): CB 41.738 41.738 41.562 0.176 RESID 71 (S): HA 4.817 4.817 4.340 0.477 RESID 71 (S): CA 60.667 60.667 60.531 0.136 RESID 71 (S): CB 62.646 62.646 62.898 -0.252 RESID 72 (E): HA 4.264 4.264 4.254 0.010 RESID 72 (E): CA 56.629 56.629 58.778 -2.149 RESID 72 (E): CB 28.247 28.247 29.603 -1.356 RESID 73 (V): N 114.786 114.786 119.644 -4.858 RESID 73 (V): HA 4.102 4.102 3.785 0.317 RESID 73 (V): CA 63.741 63.741 66.077 -2.336 RESID 73 (V): CB 33.265 33.265 30.796 2.469 RESID 73 (V): H 7.812 7.812 8.008 -0.196 RESID 74 (T): HA 3.767 3.767 4.022 -0.255 RESID 74 (T): CA 65.584 65.584 65.889 -0.305 RESID 74 (T): CB 67.470 67.470 68.375 -0.905 RESID 75 (R): HA 4.246 4.246 4.301 -0.055 RESID 75 (R): CA 61.383 61.383 61.146 0.237 RESID 75 (R): CB 28.620 28.620 28.238 0.382 RESID 76 (P): HA 4.485 4.485 4.369 0.116 RESID 76 (P): CA 65.697 65.697 65.169 0.527 RESID 76 (P): CB 30.895 30.895 31.348 -0.453 RESID 77 (M): N 117.583 117.583 114.237 3.346 RESID 77 (M): HA 4.684 4.684 4.225 0.459 RESID 77 (M): CA 59.347 59.347 55.809 3.538 RESID 77 (M): CB 32.996 32.996 31.259 1.737 RESID 77 (M): H 7.685 7.685 7.770 -0.085 RESID 78 (S): N 114.578 114.578 114.536 0.042 RESID 78 (S): HA 4.226 4.226 4.343 -0.117 RESID 78 (S): CA 61.922 61.922 59.997 1.925 RESID 78 (S): CB 62.406 62.406 64.546 -2.139 RESID 78 (S): H 8.285 8.285 7.926 0.359 RESID 79 (V): N 111.248 111.248 121.204 -9.956 RESID 79 (V): HA 4.751 4.751 4.266 0.485 RESID 79 (V): CA 60.126 60.126 60.086 0.040 RESID 79 (V): CB 30.346 30.346 34.326 -3.980 RESID 79 (V): H 7.004 7.004 7.413 -0.409 RESID 80 (H): N 116.703 116.703 127.590 -10.887 RESID 80 (H): HA 4.116 4.116 4.984 -0.868 RESID 80 (H): CA 56.826 56.826 58.229 -1.403 RESID 80 (H): CB 25.889 25.889 29.134 -3.244 RESID 80 (H): H 8.289 8.289 8.724 -0.435 RESID 81 (M): N 120.978 120.978 124.931 -3.953 RESID 81 (M): HA 4.512 4.512 4.886 -0.374 RESID 81 (M): CA 55.007 55.007 52.868 2.139 RESID 81 (M): CB 33.265 33.265 34.604 -1.339 RESID 81 (M): H 8.006 8.006 8.751 -0.745 RESID 82 (P): HA 4.341 4.341 4.190 0.151 RESID 82 (P): CA 63.236 63.236 64.734 -1.498 RESID 82 (P): CB 32.663 32.663 30.745 1.918 RESID 83 (A): N 126.545 126.545 121.136 5.409 RESID 83 (A): HA 3.946 3.946 3.860 0.086 RESID 83 (A): CA 55.973 55.973 55.056 0.917 RESID 83 (A): CB 19.475 19.475 17.994 1.481 RESID 83 (A): H 9.196 9.196 8.153 1.043 RESID 84 (M): N 114.734 114.734 115.694 -0.960 RESID 84 (M): HA 4.024 4.024 4.602 -0.578 RESID 84 (M): CA 58.812 58.812 58.152 0.660 RESID 84 (M): CB 32.242 32.242 32.145 0.097 RESID 84 (M): H 9.289 9.289 8.209 1.080 RESID 85 (K): N 116.490 116.490 120.011 -3.521 RESID 85 (K): HA 4.174 4.174 4.545 -0.371 RESID 85 (K): CA 58.116 58.116 58.202 -0.086 RESID 85 (K): CB 31.793 31.793 32.467 -0.674 RESID 85 (K): H 6.997 6.997 8.453 -1.456 RESID 86 (I): N 120.561 120.561 121.498 -0.937 RESID 86 (I): HA 3.615 3.615 3.662 -0.047 RESID 86 (I): CA 66.278 66.278 65.133 1.145 RESID 86 (I): CB 37.520 37.520 37.563 -0.043 RESID 86 (I): H 7.875 7.875 8.058 -0.183 RESID 87 (C): N 117.323 117.323 120.286 -2.963 RESID 87 (C): HA 4.076 4.076 4.040 0.036 RESID 87 (C): CA 61.060 61.060 62.570 -1.510 RESID 87 (C): CB 42.733 42.733 25.889 16.844 RESID 87 (C): H 8.643 8.643 7.939 0.704 RESID 88 (E): N 118.070 118.070 119.728 -1.658 RESID 88 (E): HA 3.948 3.948 3.966 -0.018 RESID 88 (E): CA 59.763 59.763 59.449 0.314 RESID 88 (E): CB 29.764 29.764 29.381 0.383 RESID 88 (E): H 8.045 8.045 7.786 0.259 RESID 89 (K): N 119.719 119.719 119.594 0.125 RESID 89 (K): HA 4.138 4.138 4.053 0.085 RESID 89 (K): CA 59.130 59.130 59.107 0.023 RESID 89 (K): CB 31.703 31.703 32.360 -0.657 RESID 89 (K): H 7.530 7.530 7.977 -0.447 RESID 90 (L): N 119.550 119.550 120.384 -0.834 RESID 90 (L): HA 3.965 3.965 3.932 0.033 RESID 90 (L): CA 57.343 57.343 57.851 -0.508 RESID 90 (L): CB 40.991 40.991 41.645 -0.654 RESID 90 (L): H 8.422 8.422 8.513 -0.091 RESID 91 (K): N 119.180 119.180 117.313 1.867 RESID 91 (K): HA 3.862 3.862 4.339 -0.477 RESID 91 (K): CA 58.605 58.605 58.452 0.153 RESID 91 (K): CB 32.477 32.477 32.069 0.408 RESID 91 (K): H 8.218 8.218 7.654 0.564 RESID 92 (K): N 113.632 113.632 118.724 -5.092 RESID 92 (K): HA 4.053 4.053 4.173 -0.120 RESID 92 (K): CA 57.558 57.558 57.864 -0.305 RESID 92 (K): CB 31.934 31.934 32.354 -0.420 RESID 92 (K): H 6.984 6.984 7.529 -0.545 RESID 93 (L): N 119.104 119.104 118.728 0.376 RESID 93 (L): HA 4.290 4.290 4.309 -0.019 RESID 93 (L): CA 56.104 56.104 56.587 -0.483 RESID 93 (L): CB 42.102 42.102 43.167 -1.065 RESID 93 (L): H 7.456 7.456 7.541 -0.085 RESID 94 (D): N 116.790 116.790 117.645 -0.855 RESID 94 (D): HA 4.556 4.556 4.707 -0.151 RESID 94 (D): CA 54.366 54.366 53.341 1.025 RESID 94 (D): CB 41.173 41.173 43.033 -1.860 RESID 94 (D): H 7.911 7.911 8.244 -0.333 RESID 95 (S): N 122.399 122.399 121.012 1.387 RESID 95 (S): HA 4.186 4.186 4.302 -0.116 RESID 95 (S): CA 61.472 61.472 60.143 1.329 RESID 95 (S): CB 62.568 62.568 62.975 -0.407 RESID 95 (S): H 8.894 8.894 8.747 0.147 RESID 96 (Q): N 120.800 120.800 121.690 -0.890 RESID 96 (Q): HA 3.862 3.862 3.947 -0.085 RESID 96 (Q): CA 58.151 58.151 58.297 -0.145 RESID 96 (Q): CB 28.417 28.417 28.243 0.174 RESID 96 (Q): H 8.610 8.610 8.192 0.418 RESID 97 (I): N 117.387 117.387 118.518 -1.131 RESID 97 (I): HA 3.399 3.399 3.512 -0.113 RESID 97 (I): CA 65.831 65.831 64.905 0.926 RESID 97 (I): CB 38.274 38.274 37.796 0.478 RESID 97 (I): H 7.470 7.470 7.505 -0.035 RESID 98 (C): N 113.485 113.485 115.691 -2.206 RESID 98 (C): HA 5.071 5.071 4.372 0.699 RESID 98 (C): CA 61.973 61.973 59.351 2.622 RESID 98 (C): CB 48.586 48.586 27.126 21.460 RESID 98 (C): H 7.410 7.410 7.710 -0.300 RESID 99 (E): N 119.123 119.123 119.017 0.106 RESID 99 (E): HA 4.323 4.323 4.352 -0.029 RESID 99 (E): CA 56.726 56.726 56.206 0.520 RESID 99 (E): CB 29.979 29.979 28.085 1.894 RESID 99 (E): H 7.308 7.308 7.730 -0.422 RESID 100 (L): N 115.771 115.771 120.582 -4.811 RESID 100 (L): HA 4.297 4.297 4.118 0.179 RESID 100 (L): CA 55.682 55.682 56.741 -1.059 RESID 100 (L): CB 42.961 42.961 42.518 0.443 RESID 100 (L): H 6.496 6.496 7.452 -0.956 RESID 101 (K): N 125.672 125.672 111.712 13.960 RESID 101 (K): HA 4.594 4.594 4.010 0.584 RESID 101 (K): CA 55.350 55.350 56.696 -1.346 RESID 101 (K): CB 35.723 35.723 31.744 3.979 RESID 101 (K): H 8.575 8.575 7.818 0.757 RESID 102 (Y): N 120.395 120.395 122.281 -1.886 RESID 102 (Y): HA 4.382 4.382 4.329 0.053 RESID 102 (Y): CA 60.024 60.024 56.769 3.255 RESID 102 (Y): CB 38.328 38.328 37.390 0.938 RESID 102 (Y): H 8.756 8.756 8.675 0.081 RESID 103 (E): N 121.550 121.550 121.969 -0.419 RESID 103 (E): HA 4.392 4.392 4.096 0.295 RESID 103 (E): CA 56.327 56.327 57.242 -0.915 RESID 103 (E): CB 30.302 30.302 28.066 2.236 RESID 103 (E): H 8.835 8.835 8.190 0.645 RESID 104 (K): N 122.957 122.957 122.546 0.411 RESID 104 (K): HA 4.461 4.461 4.356 0.105 RESID 104 (K): CA 56.274 56.274 56.380 -0.106 RESID 104 (K): CB 33.047 33.047 31.078 1.969 RESID 104 (K): H 8.490 8.490 8.563 -0.073 N HA C CA CB H RESID 3 (A): -3.053 -0.198 ----- 1.473 0.846 0.468 RESID 4 (G): -2.643 ----- ----- 0.271 ----- 0.732 RESID 5 (G): -2.255 ----- ----- 0.120 ----- -0.182 RESID 6 (R): 0.918 0.629 ----- -1.618 0.583 0.202 RESID 7 (P): ----- -0.152 ----- 1.024 1.041 ----- RESID 8 (G): 1.719 ----- ----- -1.009 ----- 0.438 RESID 9 (A): 3.042 -0.386 ----- -0.936 -0.011 0.387 RESID 10 (D): 1.205 -0.077 ----- -0.511 -1.432 -0.110 RESID 11 (C): ----- 0.010 ----- -5.104 12.800 ----- RESID 12 (E): ----- -0.403 ----- 3.920 1.273 ----- RESID 13 (V): -4.780 0.435 ----- -2.554 -0.601 -1.273 RESID 14 (C): ----- -0.006 ----- -0.794 15.562 ----- RESID 15 (K): ----- 0.182 ----- -2.298 0.367 ----- RESID 16 (E): ----- 0.250 ----- -0.373 0.023 -0.470 RESID 17 (F): -0.170 -0.122 ----- 0.368 1.242 0.702 RESID 18 (L): -3.164 0.261 ----- -0.507 -0.544 0.360 RESID 19 (N): 0.850 0.353 ----- -0.232 -0.601 0.285 RESID 20 (R): 2.886 -0.006 ----- 0.972 0.353 0.286 RESID 21 (F): -0.017 0.140 ----- -1.991 -0.078 0.217 RESID 22 (Y): 0.071 -0.116 ----- 1.740 0.033 0.280 RESID 23 (K): -0.784 -0.138 ----- 1.069 0.678 0.256 RESID 24 (S): -4.165 0.169 ----- -1.210 0.109 -0.057 RESID 25 (L): -1.226 -0.289 ----- -0.272 0.890 0.005 RESID 26 (I): -0.031 0.172 ----- -0.250 0.593 1.049 RESID 27 (D): 2.059 0.059 ----- 0.067 -1.123 0.691 RESID 28 (R): -2.057 0.109 ----- 0.082 0.928 -0.525 RESID 29 (G): 2.271 ----- ----- 1.222 ----- 0.402 RESID 30 (V): 1.645 -0.715 ----- 1.644 -0.547 -0.221 RESID 31 (N): 5.875 0.059 ----- 1.756 -0.877 0.925 RESID 32 (F): 11.049 0.048 ----- -2.327 -1.078 0.105 RESID 33 (S): -1.817 0.283 ----- -1.889 1.975 -0.460 RESID 34 (L): -5.154 -0.197 ----- 0.829 0.336 0.345 RESID 35 (D): -1.656 -0.069 ----- -0.713 -0.672 -0.180 RESID 36 (T): 0.434 -0.181 ----- -0.782 -0.130 0.195 RESID 37 (I): -1.638 -0.407 ----- -0.052 -0.438 -0.332 RESID 38 (E): -2.492 -0.225 ----- 1.070 0.349 -0.221 RESID 39 (K): -2.583 -0.137 ----- 1.037 0.170 -0.064 RESID 40 (E): -2.067 -0.035 ----- -0.793 -0.950 0.184 RESID 41 (L): 4.571 -0.132 ----- -0.167 -1.399 0.569 RESID 42 (I): -0.080 -0.262 ----- 0.547 -0.079 -0.007 RESID 43 (S): -1.109 0.092 ----- -0.495 -0.506 -0.372 RESID 44 (F): 2.856 0.067 ----- -0.442 1.388 0.232 RESID 45 (C): -6.709 0.065 ----- -2.435 16.626 -0.424 RESID 46 (L): 4.043 -0.102 ----- 0.922 0.680 0.147 RESID 47 (D): 0.271 0.405 ----- -2.063 -1.353 -0.457 RESID 48 (T): -6.073 0.349 ----- -1.112 3.698 -0.481 RESID 49 (K): -1.042 0.203 ----- -0.823 3.479 -0.543 RESID 50 (G): -1.296 ----- ----- -0.926 ----- 0.218 RESID 51 (K): 4.808 -0.197 ----- -0.963 0.372 0.749 RESID 52 (E): -2.170 -0.633 ----- 0.146 -1.105 0.069 RESID 53 (N): 1.666 -0.387 ----- 1.677 0.948 -1.838 RESID 54 (R): -0.307 -0.684 ----- 0.119 -1.285 -0.227 RESID 55 (L): -3.524 -0.685 ----- 0.483 -1.532 -0.019 RESID 56 (C): 0.101 -0.098 ----- 3.286 16.812 -0.234 RESID 57 (Y): 0.799 -0.194 ----- 0.510 -0.771 0.218 RESID 58 (Y): 6.580 -0.008 ----- -0.794 -0.316 1.030 RESID 59 (L): -2.306 -0.090 ----- 0.106 0.000 0.138 RESID 60 (G): -3.391 ----- ----- 0.083 ----- -0.556 RESID 61 (A): -5.699 0.035 ----- -0.247 2.285 0.306 RESID 62 (T): -3.539 0.036 ----- -1.068 -1.000 -0.537 RESID 63 (K): -3.242 -0.068 ----- -0.441 -0.114 0.016 RESID 64 (D): 0.787 -0.127 ----- -0.710 -1.462 0.406 RESID 65 (A): 0.764 -0.492 ----- 1.474 -1.142 0.063 RESID 66 (A): 2.872 0.012 ----- 0.513 -0.062 -0.227 RESID 67 (T): -4.350 0.256 ----- -2.832 1.042 -0.835 RESID 68 (K): 0.463 0.326 ----- -2.133 0.685 0.351 RESID 69 (I): ----- 0.351 ----- -0.985 -0.205 ----- RESID 70 (L): ----- 0.005 ----- 1.179 0.176 ----- RESID 71 (S): ----- 0.477 ----- 0.136 -0.252 ----- RESID 72 (E): ----- 0.010 ----- -2.149 -1.356 ----- RESID 73 (V): -4.858 0.317 ----- -2.336 2.469 -0.196 RESID 74 (T): ----- -0.255 ----- -0.305 -0.905 ----- RESID 75 (R): ----- -0.055 ----- 0.237 0.382 ----- RESID 76 (P): ----- 0.116 ----- 0.527 -0.453 ----- RESID 77 (M): 3.346 0.459 ----- 3.538 1.737 -0.085 RESID 78 (S): 0.042 -0.117 ----- 1.925 -2.139 0.359 RESID 79 (V): -9.956 0.485 ----- 0.040 -3.980 -0.409 RESID 80 (H): -10.887 -0.868 ----- -1.403 -3.244 -0.435 RESID 81 (M): -3.953 -0.374 ----- 2.139 -1.339 -0.745 RESID 82 (P): ----- 0.151 ----- -1.498 1.918 ----- RESID 83 (A): 5.409 0.086 ----- 0.917 1.481 1.043 RESID 84 (M): -0.960 -0.578 ----- 0.660 0.097 1.080 RESID 85 (K): -3.521 -0.371 ----- -0.086 -0.674 -1.456 RESID 86 (I): -0.937 -0.047 ----- 1.145 -0.043 -0.183 RESID 87 (C): -2.963 0.036 ----- -1.510 16.844 0.704 RESID 88 (E): -1.658 -0.018 ----- 0.314 0.383 0.259 RESID 89 (K): 0.125 0.085 ----- 0.023 -0.657 -0.447 RESID 90 (L): -0.834 0.033 ----- -0.508 -0.654 -0.091 RESID 91 (K): 1.867 -0.477 ----- 0.153 0.408 0.564 RESID 92 (K): -5.092 -0.120 ----- -0.305 -0.420 -0.545 RESID 93 (L): 0.376 -0.019 ----- -0.483 -1.065 -0.085 RESID 94 (D): -0.855 -0.151 ----- 1.025 -1.860 -0.333 RESID 95 (S): 1.387 -0.116 ----- 1.329 -0.407 0.147 RESID 96 (Q): -0.890 -0.085 ----- -0.145 0.174 0.418 RESID 97 (I): -1.131 -0.113 ----- 0.926 0.478 -0.035 RESID 98 (C): -2.206 0.699 ----- 2.622 21.460 -0.300 RESID 99 (E): 0.106 -0.029 ----- 0.520 1.894 -0.422 RESID 100 (L): -4.811 0.179 ----- -1.059 0.443 -0.956 RESID 101 (K): 13.960 0.584 ----- -1.346 3.979 0.757 RESID 102 (Y): -1.886 0.053 ----- 3.255 0.938 0.081 RESID 103 (E): -0.419 0.295 ----- -0.915 2.236 0.645 RESID 104 (K): 0.411 0.105 ----- -0.106 1.969 -0.073 DATA CS_STAT_INFO N RMS: 3.734 ppm Count: 89 Average Difference: 0.635 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 107 Average Difference: 0.001 +/- 0.299 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: 1.432 ppm Count: 103 Average Difference: 0.087 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 4.392 ppm Count: 97 Average Difference: -1.121 +/- 4.269 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 90 Average Difference: -0.015 +/- 0.533 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 122.470 -0.880 RESID 2 (E): HA 4.294 4.294 4.005 0.289 RESID 2 (E): CA 56.517 56.517 56.923 -0.406 RESID 2 (E): CB 30.151 30.151 29.414 0.737 RESID 2 (E): H 8.621 8.621 8.788 -0.167 RESID 3 (A): N 125.815 125.815 125.594 0.221 RESID 3 (A): HA 4.366 4.366 4.374 -0.008 RESID 3 (A): CA 52.657 52.657 52.415 0.242 RESID 3 (A): CB 18.947 18.947 18.799 0.148 RESID 3 (A): H 8.598 8.598 8.049 0.549 RESID 4 (G): N 108.386 108.386 112.436 -4.050 RESID 4 (G): CA 45.137 45.137 44.982 0.155 RESID 4 (G): H 8.487 8.487 8.645 -0.158 RESID 5 (G): N 108.367 108.367 108.239 0.128 RESID 5 (G): CA 44.754 44.754 45.046 -0.292 RESID 5 (G): H 8.274 8.274 7.755 0.519 RESID 6 (R): N 121.577 121.577 121.920 -0.343 RESID 6 (R): HA 4.675 4.675 4.821 -0.146 RESID 6 (R): CA 53.881 53.881 53.353 0.527 RESID 6 (R): CB 30.135 30.135 29.285 0.850 RESID 6 (R): H 8.297 8.297 8.398 -0.101 RESID 7 (P): HA 4.491 4.491 4.719 -0.228 RESID 7 (P): CA 63.353 63.353 61.994 1.359 RESID 7 (P): CB 32.047 32.047 30.863 1.184 RESID 8 (G): N 109.658 109.658 107.588 2.070 RESID 8 (G): CA 45.088 45.088 45.808 -0.720 RESID 8 (G): H 8.660 8.660 7.904 0.756 RESID 9 (A): N 123.995 123.995 120.404 3.591 RESID 9 (A): HA 4.440 4.440 4.359 0.081 RESID 9 (A): CA 51.797 51.797 51.918 -0.121 RESID 9 (A): CB 19.279 19.279 19.611 -0.332 RESID 9 (A): H 8.200 8.200 7.619 0.581 RESID 10 (D): N 119.834 119.834 116.994 2.840 RESID 10 (D): HA 4.657 4.657 4.876 -0.219 RESID 10 (D): CA 54.540 54.540 53.777 0.763 RESID 10 (D): CB 41.506 41.506 43.410 -1.904 RESID 10 (D): H 8.290 8.290 8.183 0.107 RESID 11 (C): HA 4.630 4.630 4.061 0.569 RESID 11 (C): CA 54.758 54.758 60.981 -6.223 RESID 11 (C): CB 40.460 40.460 27.201 13.259 RESID 12 (E): HA 3.964 3.964 4.291 -0.327 RESID 12 (E): CA 61.377 61.377 57.314 4.063 RESID 12 (E): CB 31.255 31.255 30.109 1.146 RESID 13 (V): N 117.224 117.224 120.667 -3.443 RESID 13 (V): HA 3.746 3.746 3.857 -0.111 RESID 13 (V): CA 65.046 65.046 67.030 -1.984 RESID 13 (V): CB 31.218 31.218 31.302 -0.084 RESID 13 (V): H 7.040 7.040 7.970 -0.930 RESID 14 (C): HA 4.085 4.085 4.287 -0.202 RESID 14 (C): CA 61.445 61.445 61.590 -0.145 RESID 14 (C): CB 41.219 41.219 26.489 14.729 RESID 15 (K): HA 4.059 4.059 4.048 0.011 RESID 15 (K): CA 57.571 57.571 59.479 -1.908 RESID 15 (K): CB 32.250 32.250 31.710 0.540 RESID 16 (E): HA 4.331 4.331 4.146 0.185 RESID 16 (E): CA 59.174 59.174 59.338 -0.164 RESID 16 (E): CB 29.406 29.406 29.345 0.061 RESID 16 (E): H 8.098 8.098 8.564 -0.466 RESID 17 (F): N 120.745 120.745 121.588 -0.843 RESID 17 (F): HA 4.315 4.315 4.332 -0.017 RESID 17 (F): CA 62.514 62.514 62.070 0.444 RESID 17 (F): CB 40.513 40.513 39.272 1.241 RESID 17 (F): H 9.126 9.126 8.010 1.116 RESID 18 (L): N 115.787 115.787 118.830 -3.043 RESID 18 (L): HA 4.143 4.143 3.929 0.214 RESID 18 (L): CA 57.877 57.877 58.408 -0.531 RESID 18 (L): CB 40.952 40.952 41.356 -0.404 RESID 18 (L): H 8.505 8.505 8.907 -0.402 RESID 19 (N): N 117.635 117.635 117.194 0.441 RESID 19 (N): HA 4.876 4.876 4.349 0.527 RESID 19 (N): CA 56.474 56.474 56.786 -0.312 RESID 19 (N): CB 38.328 38.328 38.760 -0.432 RESID 19 (N): H 8.405 8.405 8.038 0.367 RESID 20 (R): N 122.851 122.851 119.433 3.418 RESID 20 (R): HA 4.117 4.117 4.019 0.098 RESID 20 (R): CA 60.289 60.289 59.435 0.854 RESID 20 (R): CB 30.455 30.455 30.264 0.191 RESID 20 (R): H 8.325 8.325 7.772 0.553 RESID 21 (F): N 121.774 121.774 120.702 1.072 RESID 21 (F): HA 3.280 3.280 3.194 0.086 RESID 21 (F): CA 59.011 59.011 60.612 -1.601 RESID 21 (F): CB 38.011 38.011 38.387 -0.376 RESID 21 (F): H 8.438 8.438 8.292 0.146 RESID 22 (Y): N 119.937 119.937 120.874 -0.937 RESID 22 (Y): HA 3.789 3.789 3.839 -0.050 RESID 22 (Y): CA 61.652 61.652 61.776 -0.124 RESID 22 (Y): CB 38.274 38.274 38.561 -0.287 RESID 22 (Y): H 8.708 8.708 8.726 -0.018 RESID 23 (K): N 116.431 116.431 116.672 -0.241 RESID 23 (K): HA 3.859 3.859 3.842 0.017 RESID 23 (K): CA 59.143 59.143 58.464 0.679 RESID 23 (K): CB 32.217 32.217 31.640 0.577 RESID 23 (K): H 7.928 7.928 7.831 0.097 RESID 24 (S): N 113.888 113.888 116.943 -3.055 RESID 24 (S): HA 4.325 4.325 4.436 -0.111 RESID 24 (S): CA 61.016 61.016 61.043 -0.027 RESID 24 (S): CB 62.837 62.837 62.698 0.139 RESID 24 (S): H 7.665 7.665 7.603 0.062 RESID 25 (L): N 119.663 119.663 121.149 -1.486 RESID 25 (L): HA 3.679 3.679 3.951 -0.272 RESID 25 (L): CA 57.505 57.505 57.776 -0.271 RESID 25 (L): CB 41.902 41.902 41.350 0.552 RESID 25 (L): H 7.573 7.573 7.619 -0.046 RESID 26 (I): N 119.781 119.781 117.556 2.225 RESID 26 (I): HA 3.856 3.856 3.708 0.148 RESID 26 (I): CA 63.549 63.549 62.693 0.856 RESID 26 (I): CB 37.305 37.305 36.730 0.575 RESID 26 (I): H 8.094 8.094 6.915 1.179 RESID 27 (D): N 122.421 122.421 119.598 2.823 RESID 27 (D): HA 4.376 4.376 4.397 -0.021 RESID 27 (D): CA 57.020 57.020 56.529 0.491 RESID 27 (D): CB 40.080 40.080 40.839 -0.759 RESID 27 (D): H 9.091 9.091 8.135 0.956 RESID 28 (R): N 115.349 115.349 117.356 -2.007 RESID 28 (R): HA 4.305 4.305 4.193 0.112 RESID 28 (R): CA 56.498 56.498 56.517 -0.019 RESID 28 (R): CB 31.613 31.613 31.013 0.600 RESID 28 (R): H 7.587 7.587 8.172 -0.585 RESID 29 (G): N 109.999 109.999 108.905 1.094 RESID 29 (G): CA 46.661 46.661 46.091 0.570 RESID 29 (G): H 7.909 7.909 7.929 -0.020 RESID 30 (V): N 118.740 118.740 113.188 5.552 RESID 30 (V): HA 3.759 3.759 4.255 -0.496 RESID 30 (V): CA 62.470 62.470 61.161 1.309 RESID 30 (V): CB 32.326 32.326 31.959 0.367 RESID 30 (V): H 7.701 7.701 7.357 0.344 RESID 31 (N): N 123.250 123.250 118.677 4.573 RESID 31 (N): HA 4.713 4.713 4.626 0.087 RESID 31 (N): CA 53.488 53.488 53.988 -0.500 RESID 31 (N): CB 39.211 39.211 39.159 0.052 RESID 31 (N): H 8.498 8.498 7.698 0.800 RESID 32 (F): N 126.076 126.076 113.336 12.740 RESID 32 (F): HA 4.138 4.138 4.097 0.041 RESID 32 (F): CA 58.647 58.647 60.683 -2.036 RESID 32 (F): CB 36.779 36.779 37.961 -1.182 RESID 32 (F): H 8.783 8.783 8.119 0.664 RESID 33 (S): N 115.958 115.958 117.537 -1.579 RESID 33 (S): HA 4.736 4.736 4.644 0.092 RESID 33 (S): CA 56.745 56.745 57.706 -0.961 RESID 33 (S): CB 64.899 64.899 63.314 1.585 RESID 33 (S): H 7.699 7.699 8.024 -0.325 RESID 34 (L): N 124.359 124.359 127.056 -2.697 RESID 34 (L): HA 3.853 3.853 4.061 -0.208 RESID 34 (L): CA 59.671 59.671 58.394 1.277 RESID 34 (L): CB 41.546 41.546 41.692 -0.146 RESID 34 (L): H 8.935 8.935 8.461 0.474 RESID 35 (D): N 115.345 115.345 117.720 -2.375 RESID 35 (D): HA 4.378 4.378 4.409 -0.031 RESID 35 (D): CA 56.858 56.858 58.280 -1.422 RESID 35 (D): CB 40.160 40.160 40.148 0.012 RESID 35 (D): H 8.575 8.575 8.659 -0.084 RESID 36 (T): N 116.789 116.789 116.745 0.044 RESID 36 (T): HA 4.015 4.015 4.073 -0.058 RESID 36 (T): CA 66.069 66.069 66.854 -0.785 RESID 36 (T): CB 68.780 68.780 68.895 -0.115 RESID 36 (T): H 7.593 7.593 7.238 0.355 RESID 37 (I): N 120.685 120.685 121.229 -0.544 RESID 37 (I): HA 3.369 3.369 3.682 -0.313 RESID 37 (I): CA 65.800 65.800 65.536 0.264 RESID 37 (I): CB 37.091 37.091 37.303 -0.212 RESID 37 (I): H 8.436 8.436 8.501 -0.065 RESID 38 (E): N 118.792 118.792 120.708 -1.916 RESID 38 (E): HA 3.678 3.678 3.986 -0.308 RESID 38 (E): CA 61.060 61.060 59.777 1.283 RESID 38 (E): CB 29.871 29.871 29.579 0.292 RESID 38 (E): H 8.122 8.122 8.116 0.006 RESID 39 (K): N 116.986 116.986 119.980 -2.994 RESID 39 (K): HA 3.961 3.961 4.064 -0.103 RESID 39 (K): CA 59.746 59.746 59.239 0.507 RESID 39 (K): CB 32.310 32.310 32.115 0.195 RESID 39 (K): H 7.586 7.586 7.905 -0.319 RESID 40 (E): N 117.892 117.892 119.761 -1.869 RESID 40 (E): HA 4.205 4.205 4.257 -0.052 RESID 40 (E): CA 58.359 58.359 58.915 -0.556 RESID 40 (E): CB 28.579 28.579 29.362 -0.783 RESID 40 (E): H 8.690 8.690 8.415 0.275 RESID 41 (L): N 125.830 125.830 121.349 4.481 RESID 41 (L): HA 3.547 3.547 3.787 -0.240 RESID 41 (L): CA 57.828 57.828 58.426 -0.598 RESID 41 (L): CB 40.338 40.338 41.798 -1.460 RESID 41 (L): H 8.978 8.978 8.376 0.602 RESID 42 (I): N 119.900 119.900 119.436 0.464 RESID 42 (I): HA 3.584 3.584 3.546 0.038 RESID 42 (I): CA 65.832 65.832 65.590 0.242 RESID 42 (I): CB 37.790 37.790 37.672 0.118 RESID 42 (I): H 7.884 7.884 7.688 0.196 RESID 43 (S): N 114.071 114.071 115.874 -1.803 RESID 43 (S): HA 4.277 4.277 4.202 0.075 RESID 43 (S): CA 61.598 61.598 62.019 -0.421 RESID 43 (S): CB 62.767 62.767 62.936 -0.169 RESID 43 (S): H 7.791 7.791 8.473 -0.682 RESID 44 (F): N 125.036 125.036 123.193 1.843 RESID 44 (F): HA 4.329 4.329 4.338 -0.009 RESID 44 (F): CA 61.257 61.257 62.247 -0.990 RESID 44 (F): CB 40.631 40.631 39.299 1.332 RESID 44 (F): H 9.060 9.060 8.728 0.332 RESID 45 (C): N 112.824 112.824 119.090 -6.266 RESID 45 (C): HA 4.606 4.606 4.496 0.110 RESID 45 (C): CA 59.236 59.236 63.066 -3.830 RESID 45 (C): CB 42.623 42.623 25.933 16.690 RESID 45 (C): H 8.254 8.254 8.607 -0.353 RESID 46 (L): N 123.875 123.875 120.665 3.210 RESID 46 (L): HA 4.175 4.175 4.225 -0.050 RESID 46 (L): CA 58.151 58.151 57.697 0.454 RESID 46 (L): CB 42.252 42.252 41.635 0.617 RESID 46 (L): H 7.776 7.776 7.812 -0.036 RESID 47 (D): N 116.880 116.880 117.116 -0.236 RESID 47 (D): HA 4.910 4.910 4.446 0.464 RESID 47 (D): CA 53.585 53.585 55.985 -2.400 RESID 47 (D): CB 40.375 40.375 41.554 -1.179 RESID 47 (D): H 7.852 7.852 8.538 -0.686 RESID 48 (T): N 108.053 108.053 113.954 -5.901 RESID 48 (T): HA 4.461 4.461 4.191 0.270 RESID 48 (T): CA 60.844 60.844 62.280 -1.436 RESID 48 (T): CB 73.395 73.395 69.975 3.420 RESID 48 (T): H 7.139 7.139 7.410 -0.271 RESID 49 (K): N 118.308 118.308 119.315 -1.007 RESID 49 (K): HA 4.718 4.718 4.482 0.236 RESID 49 (K): CA 54.044 54.044 55.189 -1.145 RESID 49 (K): CB 36.570 36.570 33.907 2.663 RESID 49 (K): H 8.755 8.755 8.907 -0.152 RESID 50 (G): N 108.996 108.996 109.756 -0.760 RESID 50 (G): CA 46.843 46.843 47.670 -0.827 RESID 50 (G): H 8.866 8.866 8.664 0.202 RESID 51 (K): N 126.155 126.155 121.877 4.278 RESID 51 (K): HA 3.970 3.970 4.033 -0.063 RESID 51 (K): CA 58.110 58.110 58.991 -0.881 RESID 51 (K): CB 32.619 32.619 32.029 0.590 RESID 51 (K): H 9.254 9.254 8.590 0.664 RESID 52 (E): N 116.496 116.496 118.923 -2.427 RESID 52 (E): HA 3.523 3.523 4.103 -0.580 RESID 52 (E): CA 59.390 59.390 59.566 -0.176 RESID 52 (E): CB 28.686 28.686 29.212 -0.525 RESID 52 (E): H 8.223 8.223 7.989 0.234 RESID 53 (N): N 119.000 119.000 119.169 -0.169 RESID 53 (N): HA 4.384 4.384 4.760 -0.376 RESID 53 (N): CA 56.978 56.978 55.748 1.230 RESID 53 (N): CB 39.446 39.446 38.693 0.753 RESID 53 (N): H 6.840 6.840 8.685 -1.845 RESID 54 (R): N 118.480 118.480 119.315 -0.835 RESID 54 (R): HA 3.769 3.769 4.539 -0.770 RESID 54 (R): CA 57.397 57.397 57.801 -0.404 RESID 54 (R): CB 28.740 28.740 30.273 -1.533 RESID 54 (R): H 7.456 7.456 8.056 -0.600 RESID 55 (L): N 118.688 118.688 121.748 -3.060 RESID 55 (L): HA 3.808 3.808 4.205 -0.397 RESID 55 (L): CA 58.459 58.459 58.123 0.336 RESID 55 (L): CB 40.120 40.120 41.733 -1.613 RESID 55 (L): H 7.843 7.843 8.361 -0.518 RESID 56 (C): N 115.905 115.905 117.647 -1.742 RESID 56 (C): HA 3.873 3.873 3.922 -0.049 RESID 56 (C): CA 63.037 63.037 60.631 2.406 RESID 56 (C): CB 41.905 41.905 24.434 17.471 RESID 56 (C): H 7.752 7.752 7.823 -0.071 RESID 57 (Y): N 121.810 121.810 118.796 3.014 RESID 57 (Y): HA 4.143 4.143 4.102 0.041 RESID 57 (Y): CA 61.315 61.315 61.343 -0.028 RESID 57 (Y): CB 37.054 37.054 37.654 -0.600 RESID 57 (Y): H 7.911 7.911 8.161 -0.250 RESID 58 (Y): N 121.916 121.916 117.586 4.330 RESID 58 (Y): HA 4.375 4.375 4.202 0.173 RESID 58 (Y): CA 59.009 59.009 60.979 -1.970 RESID 58 (Y): CB 38.024 38.024 38.297 -0.273 RESID 58 (Y): H 8.334 8.334 7.661 0.673 RESID 59 (L): N 114.461 114.461 115.803 -1.342 RESID 59 (L): HA 4.120 4.120 3.952 0.168 RESID 59 (L): CA 55.229 55.229 56.152 -0.923 RESID 59 (L): CB 42.045 42.045 41.983 0.062 RESID 59 (L): H 8.079 8.079 7.850 0.229 RESID 60 (G): N 102.559 102.559 103.947 -1.388 RESID 60 (G): CA 45.572 45.572 45.498 0.074 RESID 60 (G): H 7.562 7.562 7.970 -0.408 RESID 61 (A): N 120.327 120.327 123.297 -2.970 RESID 61 (A): HA 4.401 4.401 4.124 0.277 RESID 61 (A): CA 51.265 51.265 52.756 -1.491 RESID 61 (A): CB 20.337 20.337 18.979 1.358 RESID 61 (A): H 7.995 7.995 7.626 0.369 RESID 62 (T): N 106.895 106.895 115.042 -8.147 RESID 62 (T): HA 4.518 4.518 4.129 0.389 RESID 62 (T): CA 59.982 59.982 62.163 -2.181 RESID 62 (T): CB 70.540 70.540 68.994 1.546 RESID 62 (T): H 7.156 7.156 7.222 -0.066 RESID 63 (K): N 121.251 121.251 127.399 -6.148 RESID 63 (K): HA 4.097 4.097 4.151 -0.054 RESID 63 (K): CA 58.272 58.272 57.406 0.866 RESID 63 (K): CB 32.155 32.155 30.671 1.484 RESID 63 (K): H 8.626 8.626 8.688 -0.062 RESID 64 (D): N 116.607 116.607 119.333 -2.726 RESID 64 (D): HA 4.557 4.557 4.732 -0.175 RESID 64 (D): CA 53.902 53.902 54.150 -0.248 RESID 64 (D): CB 40.106 40.106 42.633 -2.527 RESID 64 (D): H 8.441 8.441 8.277 0.164 RESID 65 (A): N 122.486 122.486 123.873 -1.387 RESID 65 (A): HA 4.085 4.085 4.486 -0.401 RESID 65 (A): CA 52.549 52.549 51.482 1.067 RESID 65 (A): CB 19.557 19.557 19.970 -0.413 RESID 65 (A): H 7.368 7.368 7.480 -0.112 RESID 66 (A): N 124.171 124.171 120.674 3.497 RESID 66 (A): HA 4.444 4.444 4.245 0.199 RESID 66 (A): CA 52.471 52.471 52.126 0.345 RESID 66 (A): CB 19.265 19.265 19.332 -0.067 RESID 66 (A): H 8.300 8.300 8.338 -0.038 RESID 67 (T): N 111.638 111.638 113.841 -2.203 RESID 67 (T): HA 4.496 4.496 4.183 0.313 RESID 67 (T): CA 60.881 60.881 64.103 -3.222 RESID 67 (T): CB 70.199 70.199 69.357 0.842 RESID 67 (T): H 7.730 7.730 8.167 -0.437 RESID 68 (K): N 121.732 121.732 122.246 -0.514 RESID 68 (K): HA 4.536 4.536 4.107 0.429 RESID 68 (K): CA 56.562 56.562 59.045 -2.483 RESID 68 (K): CB 33.099 33.099 32.085 1.014 RESID 68 (K): H 8.502 8.502 8.097 0.405 RESID 69 (I): HA 4.339 4.339 3.898 0.441 RESID 69 (I): CA 61.706 61.706 63.195 -1.489 RESID 69 (I): CB 37.800 37.800 37.839 -0.039 RESID 70 (L): HA 4.131 4.131 3.920 0.211 RESID 70 (L): CA 58.616 58.616 59.197 -0.581 RESID 70 (L): CB 41.738 41.738 41.036 0.702 RESID 71 (S): HA 4.817 4.817 4.281 0.536 RESID 71 (S): CA 60.667 60.667 61.101 -0.434 RESID 71 (S): CB 62.646 62.646 62.732 -0.086 RESID 72 (E): HA 4.264 4.264 4.119 0.145 RESID 72 (E): CA 56.629 56.629 58.838 -2.209 RESID 72 (E): CB 28.247 28.247 29.294 -1.047 RESID 73 (V): N 114.786 114.786 118.834 -4.048 RESID 73 (V): HA 4.102 4.102 3.969 0.133 RESID 73 (V): CA 63.741 63.741 65.511 -1.770 RESID 73 (V): CB 33.265 33.265 32.340 0.925 RESID 73 (V): H 7.812 7.812 7.698 0.114 RESID 74 (T): HA 3.767 3.767 4.035 -0.268 RESID 74 (T): CA 65.584 65.584 66.483 -0.899 RESID 74 (T): CB 67.470 67.470 68.332 -0.862 RESID 75 (R): HA 4.246 4.246 4.173 0.073 RESID 75 (R): CA 61.383 61.383 60.997 0.386 RESID 75 (R): CB 28.620 28.620 28.299 0.321 RESID 76 (P): HA 4.485 4.485 4.338 0.147 RESID 76 (P): CA 65.697 65.697 65.393 0.304 RESID 76 (P): CB 30.895 30.895 31.363 -0.468 RESID 77 (M): N 117.583 117.583 116.015 1.568 RESID 77 (M): HA 4.684 4.684 4.333 0.351 RESID 77 (M): CA 59.347 59.347 56.856 2.491 RESID 77 (M): CB 32.996 32.996 30.966 2.030 RESID 77 (M): H 7.685 7.685 8.387 -0.702 RESID 78 (S): N 114.578 114.578 113.282 1.296 RESID 78 (S): HA 4.226 4.226 4.187 0.039 RESID 78 (S): CA 61.922 61.922 60.365 1.557 RESID 78 (S): CB 62.406 62.406 63.737 -1.331 RESID 78 (S): H 8.285 8.285 7.702 0.583 RESID 79 (V): N 111.248 111.248 118.905 -7.657 RESID 79 (V): HA 4.751 4.751 4.163 0.588 RESID 79 (V): CA 60.126 60.126 60.530 -0.404 RESID 79 (V): CB 30.346 30.346 34.775 -4.429 RESID 79 (V): H 7.004 7.004 7.466 -0.462 RESID 80 (H): N 116.703 116.703 119.414 -2.711 RESID 80 (H): HA 4.116 4.116 4.675 -0.559 RESID 80 (H): CA 56.826 56.826 57.147 -0.321 RESID 80 (H): CB 25.889 25.889 30.107 -4.218 RESID 80 (H): H 8.289 8.289 8.505 -0.216 RESID 81 (M): N 120.978 120.978 122.494 -1.516 RESID 81 (M): HA 4.512 4.512 4.823 -0.311 RESID 81 (M): CA 55.007 55.007 52.124 2.883 RESID 81 (M): CB 33.265 33.265 34.143 -0.878 RESID 81 (M): H 8.006 8.006 8.484 -0.478 RESID 82 (P): HA 4.341 4.341 4.223 0.118 RESID 82 (P): CA 63.236 63.236 64.553 -1.317 RESID 82 (P): CB 32.663 32.663 30.683 1.980 RESID 83 (A): N 126.545 126.545 121.491 5.054 RESID 83 (A): HA 3.946 3.946 3.892 0.054 RESID 83 (A): CA 55.973 55.973 55.335 0.638 RESID 83 (A): CB 19.475 19.475 18.099 1.376 RESID 83 (A): H 9.196 9.196 8.226 0.970 RESID 84 (M): N 114.734 114.734 114.918 -0.184 RESID 84 (M): HA 4.024 4.024 4.401 -0.377 RESID 84 (M): CA 58.812 58.812 57.427 1.385 RESID 84 (M): CB 32.242 32.242 31.180 1.062 RESID 84 (M): H 9.289 9.289 8.110 1.179 RESID 85 (K): N 116.490 116.490 117.978 -1.488 RESID 85 (K): HA 4.174 4.174 4.684 -0.510 RESID 85 (K): CA 58.116 58.116 57.505 0.611 RESID 85 (K): CB 31.793 31.793 32.747 -0.954 RESID 85 (K): H 6.997 6.997 8.477 -1.480 RESID 86 (I): N 120.561 120.561 121.601 -1.040 RESID 86 (I): HA 3.615 3.615 3.688 -0.073 RESID 86 (I): CA 66.278 66.278 65.188 1.090 RESID 86 (I): CB 37.520 37.520 37.894 -0.374 RESID 86 (I): H 7.875 7.875 7.395 0.480 RESID 87 (C): N 117.323 117.323 118.306 -0.983 RESID 87 (C): HA 4.076 4.076 4.145 -0.069 RESID 87 (C): CA 61.060 61.060 61.919 -0.859 RESID 87 (C): CB 42.733 42.733 26.047 16.686 RESID 87 (C): H 8.643 8.643 7.877 0.766 RESID 88 (E): N 118.070 118.070 119.324 -1.254 RESID 88 (E): HA 3.948 3.948 4.040 -0.092 RESID 88 (E): CA 59.763 59.763 58.967 0.796 RESID 88 (E): CB 29.764 29.764 29.549 0.215 RESID 88 (E): H 8.045 8.045 7.699 0.346 RESID 89 (K): N 119.719 119.719 120.821 -1.102 RESID 89 (K): HA 4.138 4.138 4.104 0.034 RESID 89 (K): CA 59.130 59.130 59.038 0.092 RESID 89 (K): CB 31.703 31.703 32.434 -0.731 RESID 89 (K): H 7.530 7.530 8.104 -0.574 RESID 90 (L): N 119.550 119.550 119.211 0.339 RESID 90 (L): HA 3.965 3.965 4.113 -0.148 RESID 90 (L): CA 57.343 57.343 56.718 0.625 RESID 90 (L): CB 40.991 40.991 41.373 -0.382 RESID 90 (L): H 8.422 8.422 8.263 0.159 RESID 91 (K): N 119.180 119.180 119.039 0.141 RESID 91 (K): HA 3.862 3.862 4.341 -0.479 RESID 91 (K): CA 58.605 58.605 58.398 0.207 RESID 91 (K): CB 32.477 32.477 32.133 0.344 RESID 91 (K): H 8.218 8.218 7.562 0.655 RESID 92 (K): N 113.632 113.632 118.885 -5.253 RESID 92 (K): HA 4.053 4.053 4.130 -0.077 RESID 92 (K): CA 57.558 57.558 58.475 -0.917 RESID 92 (K): CB 31.934 31.934 32.201 -0.267 RESID 92 (K): H 6.984 6.984 7.371 -0.387 RESID 93 (L): N 119.104 119.104 119.376 -0.272 RESID 93 (L): HA 4.290 4.290 4.364 -0.074 RESID 93 (L): CA 56.104 56.104 56.666 -0.562 RESID 93 (L): CB 42.102 42.102 43.064 -0.962 RESID 93 (L): H 7.456 7.456 7.493 -0.037 RESID 94 (D): N 116.790 116.790 116.651 0.139 RESID 94 (D): HA 4.556 4.556 4.873 -0.317 RESID 94 (D): CA 54.366 54.366 53.508 0.858 RESID 94 (D): CB 41.173 41.173 43.535 -2.362 RESID 94 (D): H 7.911 7.911 8.331 -0.420 RESID 95 (S): N 122.399 122.399 120.631 1.768 RESID 95 (S): HA 4.186 4.186 4.316 -0.130 RESID 95 (S): CA 61.472 61.472 60.933 0.539 RESID 95 (S): CB 62.568 62.568 63.530 -0.962 RESID 95 (S): H 8.894 8.894 8.880 0.014 RESID 96 (Q): N 120.800 120.800 121.178 -0.378 RESID 96 (Q): HA 3.862 3.862 4.368 -0.506 RESID 96 (Q): CA 58.151 58.151 57.011 1.140 RESID 96 (Q): CB 28.417 28.417 28.621 -0.204 RESID 96 (Q): H 8.610 8.610 8.167 0.443 RESID 97 (I): N 117.387 117.387 120.372 -2.985 RESID 97 (I): HA 3.399 3.399 3.429 -0.030 RESID 97 (I): CA 65.831 65.831 63.634 2.197 RESID 97 (I): CB 38.274 38.274 38.102 0.172 RESID 97 (I): H 7.470 7.470 7.938 -0.468 RESID 98 (C): N 113.485 113.485 113.796 -0.311 RESID 98 (C): HA 5.071 5.071 4.499 0.572 RESID 98 (C): CA 61.973 61.973 58.181 3.792 RESID 98 (C): CB 48.586 48.586 27.388 21.198 RESID 98 (C): H 7.410 7.410 7.887 -0.477 RESID 99 (E): N 119.123 119.123 122.576 -3.453 RESID 99 (E): HA 4.323 4.323 4.090 0.233 RESID 99 (E): CA 56.726 56.726 58.592 -1.866 RESID 99 (E): CB 29.979 29.979 29.766 0.213 RESID 99 (E): H 7.308 7.308 7.586 -0.278 RESID 100 (L): N 115.771 115.771 116.079 -0.308 RESID 100 (L): HA 4.297 4.297 3.744 0.553 RESID 100 (L): CA 55.682 55.682 57.483 -1.801 RESID 100 (L): CB 42.961 42.961 41.455 1.506 RESID 100 (L): H 6.496 6.496 8.248 -1.752 RESID 101 (K): N 125.672 125.672 115.811 9.861 RESID 101 (K): HA 4.594 4.594 4.080 0.514 RESID 101 (K): CA 55.350 55.350 57.198 -1.848 RESID 101 (K): CB 35.723 35.723 31.407 4.316 RESID 101 (K): H 8.575 8.575 7.953 0.622 RESID 102 (Y): N 120.395 120.395 123.743 -3.348 RESID 102 (Y): HA 4.382 4.382 4.262 0.120 RESID 102 (Y): CA 60.024 60.024 58.541 1.483 RESID 102 (Y): CB 38.328 38.328 38.736 -0.408 RESID 102 (Y): H 8.756 8.756 8.695 0.061 RESID 103 (E): N 121.550 121.550 119.930 1.620 RESID 103 (E): HA 4.392 4.392 4.152 0.240 RESID 103 (E): CA 56.327 56.327 58.180 -1.853 RESID 103 (E): CB 30.302 30.302 29.293 1.009 RESID 103 (E): H 8.835 8.835 8.780 0.056 RESID 104 (K): N 122.957 122.957 115.569 7.388 RESID 104 (K): HA 4.461 4.461 4.154 0.307 RESID 104 (K): CA 56.274 56.274 57.506 -1.232 RESID 104 (K): CB 33.047 33.047 32.221 0.826 RESID 104 (K): H 8.490 8.490 8.419 0.071 N HA C CA CB H RESID 3 (A): 0.221 -0.008 ----- 0.242 0.148 0.549 RESID 4 (G): -4.050 ----- ----- 0.155 ----- -0.158 RESID 5 (G): 0.128 ----- ----- -0.292 ----- 0.519 RESID 6 (R): -0.343 -0.146 ----- 0.527 0.850 -0.101 RESID 7 (P): ----- -0.228 ----- 1.359 1.184 ----- RESID 8 (G): 2.070 ----- ----- -0.720 ----- 0.756 RESID 9 (A): 3.591 0.081 ----- -0.121 -0.332 0.581 RESID 10 (D): 2.840 -0.219 ----- 0.763 -1.904 0.107 RESID 11 (C): ----- 0.569 ----- -6.223 13.259 ----- RESID 12 (E): ----- -0.327 ----- 4.063 1.146 ----- RESID 13 (V): -3.443 -0.111 ----- -1.984 -0.084 -0.930 RESID 14 (C): ----- -0.202 ----- -0.145 14.729 ----- RESID 15 (K): ----- 0.011 ----- -1.908 0.540 ----- RESID 16 (E): ----- 0.185 ----- -0.164 0.061 -0.466 RESID 17 (F): -0.843 -0.017 ----- 0.444 1.241 1.116 RESID 18 (L): -3.043 0.214 ----- -0.531 -0.404 -0.402 RESID 19 (N): 0.441 0.527 ----- -0.312 -0.432 0.367 RESID 20 (R): 3.418 0.098 ----- 0.854 0.191 0.553 RESID 21 (F): 1.072 0.086 ----- -1.601 -0.376 0.146 RESID 22 (Y): -0.937 -0.050 ----- -0.124 -0.287 -0.018 RESID 23 (K): -0.241 0.017 ----- 0.679 0.577 0.097 RESID 24 (S): -3.055 -0.111 ----- -0.027 0.139 0.062 RESID 25 (L): -1.486 -0.272 ----- -0.271 0.552 -0.046 RESID 26 (I): 2.225 0.148 ----- 0.856 0.575 1.179 RESID 27 (D): 2.823 -0.021 ----- 0.491 -0.759 0.956 RESID 28 (R): -2.007 0.112 ----- -0.019 0.600 -0.585 RESID 29 (G): 1.094 ----- ----- 0.570 ----- -0.020 RESID 30 (V): 5.552 -0.496 ----- 1.309 0.367 0.344 RESID 31 (N): 4.573 0.087 ----- -0.500 0.052 0.800 RESID 32 (F): 12.740 0.041 ----- -2.036 -1.182 0.664 RESID 33 (S): -1.579 0.092 ----- -0.961 1.585 -0.325 RESID 34 (L): -2.697 -0.208 ----- 1.277 -0.146 0.474 RESID 35 (D): -2.375 -0.031 ----- -1.422 0.012 -0.084 RESID 36 (T): 0.044 -0.058 ----- -0.785 -0.115 0.355 RESID 37 (I): -0.544 -0.313 ----- 0.264 -0.212 -0.065 RESID 38 (E): -1.916 -0.308 ----- 1.283 0.292 0.006 RESID 39 (K): -2.994 -0.103 ----- 0.507 0.195 -0.319 RESID 40 (E): -1.869 -0.052 ----- -0.556 -0.783 0.275 RESID 41 (L): 4.481 -0.240 ----- -0.598 -1.460 0.602 RESID 42 (I): 0.464 0.038 ----- 0.242 0.118 0.196 RESID 43 (S): -1.803 0.075 ----- -0.421 -0.169 -0.682 RESID 44 (F): 1.843 -0.009 ----- -0.990 1.332 0.332 RESID 45 (C): -6.266 0.110 ----- -3.830 16.690 -0.353 RESID 46 (L): 3.210 -0.050 ----- 0.454 0.617 -0.036 RESID 47 (D): -0.236 0.464 ----- -2.400 -1.179 -0.686 RESID 48 (T): -5.901 0.270 ----- -1.436 3.420 -0.271 RESID 49 (K): -1.007 0.236 ----- -1.145 2.663 -0.152 RESID 50 (G): -0.760 ----- ----- -0.827 ----- 0.202 RESID 51 (K): 4.278 -0.063 ----- -0.881 0.590 0.664 RESID 52 (E): -2.427 -0.580 ----- -0.176 -0.525 0.234 RESID 53 (N): -0.169 -0.376 ----- 1.230 0.753 -1.845 RESID 54 (R): -0.835 -0.770 ----- -0.404 -1.533 -0.600 RESID 55 (L): -3.060 -0.397 ----- 0.336 -1.613 -0.518 RESID 56 (C): -1.742 -0.049 ----- 2.406 17.471 -0.071 RESID 57 (Y): 3.014 0.041 ----- -0.028 -0.600 -0.250 RESID 58 (Y): 4.330 0.173 ----- -1.970 -0.273 0.673 RESID 59 (L): -1.342 0.168 ----- -0.923 0.062 0.229 RESID 60 (G): -1.388 ----- ----- 0.074 ----- -0.408 RESID 61 (A): -2.970 0.277 ----- -1.491 1.358 0.369 RESID 62 (T): -8.147 0.389 ----- -2.181 1.546 -0.066 RESID 63 (K): -6.148 -0.054 ----- 0.866 1.484 -0.062 RESID 64 (D): -2.726 -0.175 ----- -0.248 -2.527 0.164 RESID 65 (A): -1.387 -0.401 ----- 1.067 -0.413 -0.112 RESID 66 (A): 3.497 0.199 ----- 0.345 -0.067 -0.038 RESID 67 (T): -2.203 0.313 ----- -3.222 0.842 -0.437 RESID 68 (K): -0.514 0.429 ----- -2.483 1.014 0.405 RESID 69 (I): ----- 0.441 ----- -1.489 -0.039 ----- RESID 70 (L): ----- 0.211 ----- -0.581 0.702 ----- RESID 71 (S): ----- 0.536 ----- -0.434 -0.086 ----- RESID 72 (E): ----- 0.145 ----- -2.209 -1.047 ----- RESID 73 (V): -4.048 0.133 ----- -1.770 0.925 0.114 RESID 74 (T): ----- -0.268 ----- -0.899 -0.862 ----- RESID 75 (R): ----- 0.073 ----- 0.386 0.321 ----- RESID 76 (P): ----- 0.147 ----- 0.304 -0.468 ----- RESID 77 (M): 1.568 0.351 ----- 2.491 2.030 -0.702 RESID 78 (S): 1.296 0.039 ----- 1.557 -1.331 0.583 RESID 79 (V): -7.657 0.588 ----- -0.404 -4.429 -0.462 RESID 80 (H): -2.711 -0.559 ----- -0.321 -4.218 -0.216 RESID 81 (M): -1.516 -0.311 ----- 2.883 -0.878 -0.478 RESID 82 (P): ----- 0.118 ----- -1.317 1.980 ----- RESID 83 (A): 5.054 0.054 ----- 0.638 1.376 0.970 RESID 84 (M): -0.184 -0.377 ----- 1.385 1.062 1.179 RESID 85 (K): -1.488 -0.510 ----- 0.611 -0.954 -1.480 RESID 86 (I): -1.040 -0.073 ----- 1.090 -0.374 0.480 RESID 87 (C): -0.983 -0.069 ----- -0.859 16.686 0.766 RESID 88 (E): -1.254 -0.092 ----- 0.796 0.215 0.346 RESID 89 (K): -1.102 0.034 ----- 0.092 -0.731 -0.574 RESID 90 (L): 0.339 -0.148 ----- 0.625 -0.382 0.159 RESID 91 (K): 0.141 -0.479 ----- 0.207 0.344 0.655 RESID 92 (K): -5.253 -0.077 ----- -0.917 -0.267 -0.387 RESID 93 (L): -0.272 -0.074 ----- -0.562 -0.962 -0.037 RESID 94 (D): 0.139 -0.317 ----- 0.858 -2.362 -0.420 RESID 95 (S): 1.768 -0.130 ----- 0.539 -0.962 0.014 RESID 96 (Q): -0.378 -0.506 ----- 1.140 -0.204 0.443 RESID 97 (I): -2.985 -0.030 ----- 2.197 0.172 -0.468 RESID 98 (C): -0.311 0.572 ----- 3.792 21.198 -0.477 RESID 99 (E): -3.453 0.233 ----- -1.866 0.213 -0.278 RESID 100 (L): -0.308 0.553 ----- -1.801 1.506 -1.752 RESID 101 (K): 9.861 0.514 ----- -1.848 4.316 0.622 RESID 102 (Y): -3.348 0.120 ----- 1.483 -0.408 0.061 RESID 103 (E): 1.620 0.240 ----- -1.853 1.009 0.056 RESID 104 (K): 7.388 0.307 ----- -1.232 0.826 0.071 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 89 Average Difference: 0.298 +/- 3.382 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 107 Average Difference: -0.029 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 103 Average Difference: 0.208 +/- 1.478 ppm DATA CS_STAT_INFO CB RMS: 4.372 ppm Count: 97 Average Difference: -1.088 +/- 4.256 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 90 Average Difference: -0.028 +/- 0.566 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 121.908 -0.318 RESID 2 (E): HA 4.294 4.294 4.265 0.029 RESID 2 (E): CA 56.517 56.517 57.014 -0.497 RESID 2 (E): CB 30.151 30.151 29.523 0.628 RESID 2 (E): H 8.621 8.621 8.786 -0.165 RESID 3 (A): N 125.815 125.815 123.152 2.663 RESID 3 (A): HA 4.366 4.366 4.507 -0.141 RESID 3 (A): CA 52.657 52.657 52.419 0.238 RESID 3 (A): CB 18.947 18.947 19.447 -0.500 RESID 3 (A): H 8.598 8.598 8.477 0.121 RESID 4 (G): N 108.386 108.386 111.434 -3.048 RESID 4 (G): CA 45.137 45.137 46.036 -0.899 RESID 4 (G): H 8.487 8.487 8.629 -0.142 RESID 5 (G): N 108.367 108.367 110.069 -1.702 RESID 5 (G): CA 44.754 44.754 43.984 0.770 RESID 5 (G): H 8.274 8.274 8.052 0.223 RESID 6 (R): N 121.577 121.577 117.590 3.987 RESID 6 (R): HA 4.675 4.675 4.171 0.504 RESID 6 (R): CA 53.881 53.881 55.573 -1.692 RESID 6 (R): CB 30.135 30.135 29.028 1.107 RESID 6 (R): H 8.297 8.297 8.136 0.161 RESID 7 (P): HA 4.491 4.491 4.625 -0.134 RESID 7 (P): CA 63.353 63.353 62.303 1.050 RESID 7 (P): CB 32.047 32.047 30.494 1.553 RESID 8 (G): N 109.658 109.658 107.876 1.782 RESID 8 (G): CA 45.088 45.088 46.118 -1.030 RESID 8 (G): H 8.660 8.660 8.503 0.157 RESID 9 (A): N 123.995 123.995 120.800 3.195 RESID 9 (A): HA 4.440 4.440 4.716 -0.276 RESID 9 (A): CA 51.797 51.797 53.097 -1.300 RESID 9 (A): CB 19.279 19.279 19.288 -0.009 RESID 9 (A): H 8.200 8.200 7.637 0.563 RESID 10 (D): N 119.834 119.834 116.730 3.104 RESID 10 (D): HA 4.657 4.657 4.708 -0.051 RESID 10 (D): CA 54.540 54.540 54.942 -0.402 RESID 10 (D): CB 41.506 41.506 42.646 -1.140 RESID 10 (D): H 8.290 8.290 8.613 -0.323 RESID 11 (C): HA 4.630 4.630 4.478 0.152 RESID 11 (C): CA 54.758 54.758 59.933 -5.175 RESID 11 (C): CB 40.460 40.460 27.790 12.670 RESID 12 (E): HA 3.964 3.964 4.337 -0.373 RESID 12 (E): CA 61.377 61.377 57.232 4.145 RESID 12 (E): CB 31.255 31.255 30.349 0.906 RESID 13 (V): N 117.224 117.224 120.847 -3.623 RESID 13 (V): HA 3.746 3.746 3.810 -0.064 RESID 13 (V): CA 65.046 65.046 67.073 -2.027 RESID 13 (V): CB 31.218 31.218 31.270 -0.052 RESID 13 (V): H 7.040 7.040 8.314 -1.274 RESID 14 (C): HA 4.085 4.085 4.123 -0.038 RESID 14 (C): CA 61.445 61.445 62.352 -0.907 RESID 14 (C): CB 41.219 41.219 26.037 15.182 RESID 15 (K): HA 4.059 4.059 3.921 0.138 RESID 15 (K): CA 57.571 57.571 60.161 -2.590 RESID 15 (K): CB 32.250 32.250 32.102 0.148 RESID 16 (E): HA 4.331 4.331 4.174 0.157 RESID 16 (E): CA 59.174 59.174 59.397 -0.223 RESID 16 (E): CB 29.406 29.406 29.510 -0.104 RESID 16 (E): H 8.098 8.098 8.368 -0.270 RESID 17 (F): N 120.745 120.745 121.383 -0.638 RESID 17 (F): HA 4.315 4.315 4.612 -0.297 RESID 17 (F): CA 62.514 62.514 61.917 0.597 RESID 17 (F): CB 40.513 40.513 39.408 1.105 RESID 17 (F): H 9.126 9.126 8.586 0.540 RESID 18 (L): N 115.787 115.787 119.151 -3.364 RESID 18 (L): HA 4.143 4.143 4.010 0.133 RESID 18 (L): CA 57.877 57.877 58.462 -0.585 RESID 18 (L): CB 40.952 40.952 41.566 -0.615 RESID 18 (L): H 8.505 8.505 8.214 0.291 RESID 19 (N): N 117.635 117.635 116.885 0.750 RESID 19 (N): HA 4.876 4.876 4.454 0.422 RESID 19 (N): CA 56.474 56.474 56.558 -0.084 RESID 19 (N): CB 38.328 38.328 38.992 -0.665 RESID 19 (N): H 8.405 8.405 8.297 0.108 RESID 20 (R): N 122.851 122.851 120.450 2.401 RESID 20 (R): HA 4.117 4.117 4.127 -0.010 RESID 20 (R): CA 60.289 60.289 59.328 0.961 RESID 20 (R): CB 30.455 30.455 30.233 0.222 RESID 20 (R): H 8.325 8.325 8.184 0.141 RESID 21 (F): N 121.774 121.774 121.154 0.620 RESID 21 (F): HA 3.280 3.280 3.104 0.176 RESID 21 (F): CA 59.011 59.011 61.649 -2.638 RESID 21 (F): CB 38.011 38.011 38.365 -0.354 RESID 21 (F): H 8.438 8.438 8.600 -0.162 RESID 22 (Y): N 119.937 119.937 119.134 0.803 RESID 22 (Y): HA 3.789 3.789 3.905 -0.116 RESID 22 (Y): CA 61.652 61.652 62.545 -0.893 RESID 22 (Y): CB 38.274 38.274 38.455 -0.181 RESID 22 (Y): H 8.708 8.708 8.235 0.473 RESID 23 (K): N 116.431 116.431 117.075 -0.644 RESID 23 (K): HA 3.859 3.859 4.045 -0.186 RESID 23 (K): CA 59.143 59.143 58.739 0.404 RESID 23 (K): CB 32.217 32.217 31.394 0.823 RESID 23 (K): H 7.928 7.928 7.924 0.004 RESID 24 (S): N 113.888 113.888 117.773 -3.885 RESID 24 (S): HA 4.325 4.325 4.203 0.122 RESID 24 (S): CA 61.016 61.016 62.531 -1.515 RESID 24 (S): CB 62.837 62.837 62.904 -0.067 RESID 24 (S): H 7.665 7.665 7.825 -0.160 RESID 25 (L): N 119.663 119.663 122.172 -2.509 RESID 25 (L): HA 3.679 3.679 3.869 -0.190 RESID 25 (L): CA 57.505 57.505 57.719 -0.214 RESID 25 (L): CB 41.902 41.902 40.373 1.528 RESID 25 (L): H 7.573 7.573 7.725 -0.152 RESID 26 (I): N 119.781 119.781 118.853 0.928 RESID 26 (I): HA 3.856 3.856 3.665 0.191 RESID 26 (I): CA 63.549 63.549 63.810 -0.261 RESID 26 (I): CB 37.305 37.305 36.477 0.828 RESID 26 (I): H 8.094 8.094 7.772 0.322 RESID 27 (D): N 122.421 122.421 120.125 2.296 RESID 27 (D): HA 4.376 4.376 4.440 -0.064 RESID 27 (D): CA 57.020 57.020 56.631 0.389 RESID 27 (D): CB 40.080 40.080 41.227 -1.147 RESID 27 (D): H 9.091 9.091 7.736 1.355 RESID 28 (R): N 115.349 115.349 116.813 -1.464 RESID 28 (R): HA 4.305 4.305 4.217 0.088 RESID 28 (R): CA 56.498 56.498 56.407 0.091 RESID 28 (R): CB 31.613 31.613 30.440 1.173 RESID 28 (R): H 7.587 7.587 8.215 -0.628 RESID 29 (G): N 109.999 109.999 109.484 0.515 RESID 29 (G): CA 46.661 46.661 45.170 1.491 RESID 29 (G): H 7.909 7.909 8.026 -0.117 RESID 30 (V): N 118.740 118.740 118.969 -0.229 RESID 30 (V): HA 3.759 3.759 4.487 -0.728 RESID 30 (V): CA 62.470 62.470 61.260 1.210 RESID 30 (V): CB 32.326 32.326 32.314 0.012 RESID 30 (V): H 7.701 7.701 8.115 -0.414 RESID 31 (N): N 123.250 123.250 123.212 0.038 RESID 31 (N): HA 4.713 4.713 4.595 0.118 RESID 31 (N): CA 53.488 53.488 53.315 0.173 RESID 31 (N): CB 39.211 39.211 39.497 -0.286 RESID 31 (N): H 8.498 8.498 8.534 -0.036 RESID 32 (F): N 126.076 126.076 117.400 8.676 RESID 32 (F): HA 4.138 4.138 5.017 -0.879 RESID 32 (F): CA 58.647 58.647 56.947 1.700 RESID 32 (F): CB 36.779 36.779 40.307 -3.529 RESID 32 (F): H 8.783 8.783 8.015 0.768 RESID 33 (S): N 115.958 115.958 117.019 -1.061 RESID 33 (S): HA 4.736 4.736 4.696 0.040 RESID 33 (S): CA 56.745 56.745 56.852 -0.107 RESID 33 (S): CB 64.899 64.899 64.856 0.043 RESID 33 (S): H 7.699 7.699 7.927 -0.228 RESID 34 (L): N 124.359 124.359 126.869 -2.510 RESID 34 (L): HA 3.853 3.853 4.150 -0.297 RESID 34 (L): CA 59.671 59.671 57.811 1.860 RESID 34 (L): CB 41.546 41.546 41.469 0.077 RESID 34 (L): H 8.935 8.935 8.959 -0.024 RESID 35 (D): N 115.345 115.345 116.439 -1.094 RESID 35 (D): HA 4.378 4.378 4.540 -0.162 RESID 35 (D): CA 56.858 56.858 57.190 -0.332 RESID 35 (D): CB 40.160 40.160 40.419 -0.259 RESID 35 (D): H 8.575 8.575 8.524 0.051 RESID 36 (T): N 116.789 116.789 116.606 0.183 RESID 36 (T): HA 4.015 4.015 4.206 -0.191 RESID 36 (T): CA 66.069 66.069 66.428 -0.359 RESID 36 (T): CB 68.780 68.780 69.091 -0.312 RESID 36 (T): H 7.593 7.593 7.133 0.460 RESID 37 (I): N 120.685 120.685 121.173 -0.488 RESID 37 (I): HA 3.369 3.369 3.793 -0.424 RESID 37 (I): CA 65.800 65.800 62.980 2.820 RESID 37 (I): CB 37.091 37.091 36.052 1.039 RESID 37 (I): H 8.436 8.436 8.741 -0.305 RESID 38 (E): N 118.792 118.792 120.343 -1.551 RESID 38 (E): HA 3.678 3.678 3.944 -0.266 RESID 38 (E): CA 61.060 61.060 59.765 1.295 RESID 38 (E): CB 29.871 29.871 29.437 0.434 RESID 38 (E): H 8.122 8.122 7.966 0.156 RESID 39 (K): N 116.986 116.986 118.372 -1.386 RESID 39 (K): HA 3.961 3.961 4.260 -0.299 RESID 39 (K): CA 59.746 59.746 58.172 1.574 RESID 39 (K): CB 32.310 32.310 32.233 0.077 RESID 39 (K): H 7.586 7.586 7.590 -0.004 RESID 40 (E): N 117.892 117.892 120.908 -3.016 RESID 40 (E): HA 4.205 4.205 4.210 -0.005 RESID 40 (E): CA 58.359 58.359 58.931 -0.572 RESID 40 (E): CB 28.579 28.579 29.273 -0.694 RESID 40 (E): H 8.690 8.690 8.645 0.045 RESID 41 (L): N 125.830 125.830 120.190 5.640 RESID 41 (L): HA 3.547 3.547 4.319 -0.772 RESID 41 (L): CA 57.828 57.828 58.042 -0.214 RESID 41 (L): CB 40.338 40.338 41.817 -1.479 RESID 41 (L): H 8.978 8.978 8.530 0.448 RESID 42 (I): N 119.900 119.900 119.727 0.173 RESID 42 (I): HA 3.584 3.584 3.717 -0.133 RESID 42 (I): CA 65.832 65.832 65.309 0.523 RESID 42 (I): CB 37.790 37.790 37.780 0.010 RESID 42 (I): H 7.884 7.884 7.491 0.393 RESID 43 (S): N 114.071 114.071 115.728 -1.657 RESID 43 (S): HA 4.277 4.277 4.154 0.123 RESID 43 (S): CA 61.598 61.598 62.087 -0.489 RESID 43 (S): CB 62.767 62.767 63.298 -0.531 RESID 43 (S): H 7.791 7.791 8.504 -0.713 RESID 44 (F): N 125.036 125.036 121.264 3.772 RESID 44 (F): HA 4.329 4.329 4.302 0.027 RESID 44 (F): CA 61.257 61.257 61.657 -0.400 RESID 44 (F): CB 40.631 40.631 39.475 1.156 RESID 44 (F): H 9.060 9.060 8.880 0.180 RESID 45 (C): N 112.824 112.824 120.021 -7.197 RESID 45 (C): HA 4.606 4.606 4.544 0.062 RESID 45 (C): CA 59.236 59.236 61.764 -2.528 RESID 45 (C): CB 42.623 42.623 25.919 16.703 RESID 45 (C): H 8.254 8.254 8.229 0.025 RESID 46 (L): N 123.875 123.875 118.781 5.094 RESID 46 (L): HA 4.175 4.175 4.320 -0.145 RESID 46 (L): CA 58.151 58.151 56.595 1.556 RESID 46 (L): CB 42.252 42.252 42.218 0.034 RESID 46 (L): H 7.776 7.776 7.987 -0.211 RESID 47 (D): N 116.880 116.880 117.488 -0.608 RESID 47 (D): HA 4.910 4.910 4.654 0.256 RESID 47 (D): CA 53.585 53.585 55.001 -1.416 RESID 47 (D): CB 40.375 40.375 41.761 -1.386 RESID 47 (D): H 7.852 7.852 7.856 -0.004 RESID 48 (T): N 108.053 108.053 112.423 -4.370 RESID 48 (T): HA 4.461 4.461 4.323 0.138 RESID 48 (T): CA 60.844 60.844 60.863 -0.019 RESID 48 (T): CB 73.395 73.395 70.152 3.243 RESID 48 (T): H 7.139 7.139 7.314 -0.175 RESID 49 (K): N 118.308 118.308 119.001 -0.693 RESID 49 (K): HA 4.718 4.718 4.396 0.322 RESID 49 (K): CA 54.044 54.044 55.645 -1.601 RESID 49 (K): CB 36.570 36.570 33.574 2.996 RESID 49 (K): H 8.755 8.755 8.188 0.567 RESID 50 (G): N 108.996 108.996 109.073 -0.077 RESID 50 (G): CA 46.843 46.843 47.631 -0.788 RESID 50 (G): H 8.866 8.866 8.775 0.091 RESID 51 (K): N 126.155 126.155 120.505 5.650 RESID 51 (K): HA 3.970 3.970 4.015 -0.045 RESID 51 (K): CA 58.110 58.110 59.450 -1.340 RESID 51 (K): CB 32.619 32.619 31.708 0.911 RESID 51 (K): H 9.254 9.254 8.436 0.818 RESID 52 (E): N 116.496 116.496 119.141 -2.645 RESID 52 (E): HA 3.523 3.523 4.258 -0.735 RESID 52 (E): CA 59.390 59.390 59.379 0.011 RESID 52 (E): CB 28.686 28.686 29.455 -0.769 RESID 52 (E): H 8.223 8.223 8.058 0.165 RESID 53 (N): N 119.000 119.000 118.365 0.635 RESID 53 (N): HA 4.384 4.384 4.755 -0.371 RESID 53 (N): CA 56.978 56.978 55.767 1.211 RESID 53 (N): CB 39.446 39.446 38.542 0.904 RESID 53 (N): H 6.840 6.840 8.709 -1.869 RESID 54 (R): N 118.480 118.480 119.514 -1.034 RESID 54 (R): HA 3.769 3.769 4.133 -0.364 RESID 54 (R): CA 57.397 57.397 57.590 -0.193 RESID 54 (R): CB 28.740 28.740 30.047 -1.306 RESID 54 (R): H 7.456 7.456 8.013 -0.557 RESID 55 (L): N 118.688 118.688 121.709 -3.021 RESID 55 (L): HA 3.808 3.808 4.336 -0.528 RESID 55 (L): CA 58.459 58.459 57.719 0.740 RESID 55 (L): CB 40.120 40.120 41.837 -1.717 RESID 55 (L): H 7.843 7.843 8.097 -0.254 RESID 56 (C): N 115.905 115.905 116.995 -1.090 RESID 56 (C): HA 3.873 3.873 3.829 0.044 RESID 56 (C): CA 63.037 63.037 61.128 1.909 RESID 56 (C): CB 41.905 41.905 25.451 16.454 RESID 56 (C): H 7.752 7.752 7.937 -0.185 RESID 57 (Y): N 121.810 121.810 119.855 1.955 RESID 57 (Y): HA 4.143 4.143 4.110 0.033 RESID 57 (Y): CA 61.315 61.315 60.937 0.378 RESID 57 (Y): CB 37.054 37.054 37.593 -0.539 RESID 57 (Y): H 7.911 7.911 7.677 0.234 RESID 58 (Y): N 121.916 121.916 115.464 6.452 RESID 58 (Y): HA 4.375 4.375 4.405 -0.030 RESID 58 (Y): CA 59.009 59.009 60.472 -1.463 RESID 58 (Y): CB 38.024 38.024 38.915 -0.891 RESID 58 (Y): H 8.334 8.334 7.510 0.824 RESID 59 (L): N 114.461 114.461 116.704 -2.243 RESID 59 (L): HA 4.120 4.120 4.388 -0.268 RESID 59 (L): CA 55.229 55.229 53.857 1.372 RESID 59 (L): CB 42.045 42.045 41.516 0.529 RESID 59 (L): H 8.079 8.079 7.285 0.794 RESID 60 (G): N 102.559 102.559 107.495 -4.936 RESID 60 (G): CA 45.572 45.572 45.210 0.362 RESID 60 (G): H 7.562 7.562 7.843 -0.281 RESID 61 (A): N 120.327 120.327 124.202 -3.875 RESID 61 (A): HA 4.401 4.401 4.716 -0.315 RESID 61 (A): CA 51.265 51.265 50.416 0.849 RESID 61 (A): CB 20.337 20.337 21.854 -1.517 RESID 61 (A): H 7.995 7.995 7.501 0.494 RESID 62 (T): N 106.895 106.895 109.107 -2.212 RESID 62 (T): HA 4.518 4.518 3.992 0.526 RESID 62 (T): CA 59.982 59.982 62.533 -2.551 RESID 62 (T): CB 70.540 70.540 68.350 2.190 RESID 62 (T): H 7.156 7.156 8.537 -1.381 RESID 63 (K): N 121.251 121.251 123.912 -2.661 RESID 63 (K): HA 4.097 4.097 4.319 -0.222 RESID 63 (K): CA 58.272 58.272 56.389 1.883 RESID 63 (K): CB 32.155 32.155 30.290 1.865 RESID 63 (K): H 8.626 8.626 8.672 -0.046 RESID 64 (D): N 116.607 116.607 118.942 -2.335 RESID 64 (D): HA 4.557 4.557 4.553 0.004 RESID 64 (D): CA 53.902 53.902 54.567 -0.665 RESID 64 (D): CB 40.106 40.106 42.104 -1.998 RESID 64 (D): H 8.441 8.441 8.000 0.441 RESID 65 (A): N 122.486 122.486 121.893 0.593 RESID 65 (A): HA 4.085 4.085 4.290 -0.205 RESID 65 (A): CA 52.549 52.549 50.991 1.558 RESID 65 (A): CB 19.557 19.557 19.953 -0.396 RESID 65 (A): H 7.368 7.368 7.058 0.310 RESID 66 (A): N 124.171 124.171 120.309 3.862 RESID 66 (A): HA 4.444 4.444 4.082 0.362 RESID 66 (A): CA 52.471 52.471 52.858 -0.386 RESID 66 (A): CB 19.265 19.265 18.188 1.077 RESID 66 (A): H 8.300 8.300 8.611 -0.311 RESID 67 (T): N 111.638 111.638 119.282 -7.644 RESID 67 (T): HA 4.496 4.496 4.091 0.405 RESID 67 (T): CA 60.881 60.881 63.818 -2.937 RESID 67 (T): CB 70.199 70.199 69.104 1.095 RESID 67 (T): H 7.730 7.730 8.182 -0.452 RESID 68 (K): N 121.732 121.732 121.586 0.146 RESID 68 (K): HA 4.536 4.536 4.236 0.300 RESID 68 (K): CA 56.562 56.562 58.537 -1.975 RESID 68 (K): CB 33.099 33.099 32.261 0.838 RESID 68 (K): H 8.502 8.502 8.188 0.314 RESID 69 (I): HA 4.339 4.339 3.945 0.394 RESID 69 (I): CA 61.706 61.706 63.565 -1.859 RESID 69 (I): CB 37.800 37.800 37.290 0.510 RESID 70 (L): HA 4.131 4.131 4.148 -0.017 RESID 70 (L): CA 58.616 58.616 57.794 0.822 RESID 70 (L): CB 41.738 41.738 41.782 -0.044 RESID 71 (S): HA 4.817 4.817 4.283 0.534 RESID 71 (S): CA 60.667 60.667 60.836 -0.169 RESID 71 (S): CB 62.646 62.646 63.090 -0.444 RESID 72 (E): HA 4.264 4.264 4.160 0.104 RESID 72 (E): CA 56.629 56.629 58.870 -2.241 RESID 72 (E): CB 28.247 28.247 29.596 -1.349 RESID 73 (V): N 114.786 114.786 117.749 -2.963 RESID 73 (V): HA 4.102 4.102 3.880 0.222 RESID 73 (V): CA 63.741 63.741 65.981 -2.240 RESID 73 (V): CB 33.265 33.265 32.137 1.128 RESID 73 (V): H 7.812 7.812 7.717 0.095 RESID 74 (T): HA 3.767 3.767 3.870 -0.103 RESID 74 (T): CA 65.584 65.584 66.145 -0.561 RESID 74 (T): CB 67.470 67.470 68.440 -0.970 RESID 75 (R): HA 4.246 4.246 4.212 0.034 RESID 75 (R): CA 61.383 61.383 59.970 1.413 RESID 75 (R): CB 28.620 28.620 27.904 0.716 RESID 76 (P): HA 4.485 4.485 4.258 0.227 RESID 76 (P): CA 65.697 65.697 65.719 -0.022 RESID 76 (P): CB 30.895 30.895 31.377 -0.482 RESID 77 (M): N 117.583 117.583 113.682 3.901 RESID 77 (M): HA 4.684 4.684 3.961 0.723 RESID 77 (M): CA 59.347 59.347 56.529 2.818 RESID 77 (M): CB 32.996 32.996 31.372 1.623 RESID 77 (M): H 7.685 7.685 8.242 -0.557 RESID 78 (S): N 114.578 114.578 113.904 0.674 RESID 78 (S): HA 4.226 4.226 4.321 -0.095 RESID 78 (S): CA 61.922 61.922 59.656 2.266 RESID 78 (S): CB 62.406 62.406 63.503 -1.097 RESID 78 (S): H 8.285 8.285 7.492 0.793 RESID 79 (V): N 111.248 111.248 117.063 -5.815 RESID 79 (V): HA 4.751 4.751 4.134 0.617 RESID 79 (V): CA 60.126 60.126 59.817 0.309 RESID 79 (V): CB 30.346 30.346 34.941 -4.595 RESID 79 (V): H 7.004 7.004 7.552 -0.548 RESID 80 (H): N 116.703 116.703 121.775 -5.072 RESID 80 (H): HA 4.116 4.116 4.674 -0.558 RESID 80 (H): CA 56.826 56.826 57.557 -0.731 RESID 80 (H): CB 25.889 25.889 29.180 -3.291 RESID 80 (H): H 8.289 8.289 8.351 -0.062 RESID 81 (M): N 120.978 120.978 124.075 -3.097 RESID 81 (M): HA 4.512 4.512 4.882 -0.370 RESID 81 (M): CA 55.007 55.007 52.428 2.579 RESID 81 (M): CB 33.265 33.265 33.569 -0.304 RESID 81 (M): H 8.006 8.006 8.424 -0.418 RESID 82 (P): HA 4.341 4.341 4.234 0.107 RESID 82 (P): CA 63.236 63.236 64.720 -1.484 RESID 82 (P): CB 32.663 32.663 30.599 2.064 RESID 83 (A): N 126.545 126.545 121.818 4.727 RESID 83 (A): HA 3.946 3.946 3.932 0.014 RESID 83 (A): CA 55.973 55.973 55.551 0.422 RESID 83 (A): CB 19.475 19.475 18.547 0.928 RESID 83 (A): H 9.196 9.196 8.278 0.918 RESID 84 (M): N 114.734 114.734 116.100 -1.366 RESID 84 (M): HA 4.024 4.024 4.587 -0.563 RESID 84 (M): CA 58.812 58.812 57.391 1.421 RESID 84 (M): CB 32.242 32.242 31.527 0.715 RESID 84 (M): H 9.289 9.289 8.138 1.151 RESID 85 (K): N 116.490 116.490 120.491 -4.001 RESID 85 (K): HA 4.174 4.174 4.258 -0.084 RESID 85 (K): CA 58.116 58.116 58.680 -0.564 RESID 85 (K): CB 31.793 31.793 32.152 -0.359 RESID 85 (K): H 6.997 6.997 8.581 -1.584 RESID 86 (I): N 120.561 120.561 121.127 -0.566 RESID 86 (I): HA 3.615 3.615 3.696 -0.081 RESID 86 (I): CA 66.278 66.278 65.188 1.090 RESID 86 (I): CB 37.520 37.520 37.829 -0.309 RESID 86 (I): H 7.875 7.875 7.526 0.349 RESID 87 (C): N 117.323 117.323 118.438 -1.115 RESID 87 (C): HA 4.076 4.076 4.103 -0.027 RESID 87 (C): CA 61.060 61.060 61.738 -0.678 RESID 87 (C): CB 42.733 42.733 25.738 16.995 RESID 87 (C): H 8.643 8.643 7.913 0.730 RESID 88 (E): N 118.070 118.070 119.231 -1.161 RESID 88 (E): HA 3.948 3.948 4.149 -0.201 RESID 88 (E): CA 59.763 59.763 58.732 1.031 RESID 88 (E): CB 29.764 29.764 29.101 0.663 RESID 88 (E): H 8.045 8.045 8.483 -0.438 RESID 89 (K): N 119.719 119.719 118.094 1.625 RESID 89 (K): HA 4.138 4.138 4.228 -0.090 RESID 89 (K): CA 59.130 59.130 58.043 1.087 RESID 89 (K): CB 31.703 31.703 32.552 -0.849 RESID 89 (K): H 7.530 7.530 7.319 0.211 RESID 90 (L): N 119.550 119.550 121.557 -2.007 RESID 90 (L): HA 3.965 3.965 4.095 -0.130 RESID 90 (L): CA 57.343 57.343 57.081 0.262 RESID 90 (L): CB 40.991 40.991 40.858 0.133 RESID 90 (L): H 8.422 8.422 8.123 0.299 RESID 91 (K): N 119.180 119.180 118.194 0.986 RESID 91 (K): HA 3.862 3.862 4.154 -0.292 RESID 91 (K): CA 58.605 58.605 58.839 -0.234 RESID 91 (K): CB 32.477 32.477 32.089 0.388 RESID 91 (K): H 8.218 8.218 7.506 0.712 RESID 92 (K): N 113.632 113.632 116.890 -3.258 RESID 92 (K): HA 4.053 4.053 4.172 -0.119 RESID 92 (K): CA 57.558 57.558 57.594 -0.036 RESID 92 (K): CB 31.934 31.934 32.204 -0.270 RESID 92 (K): H 6.984 6.984 7.403 -0.419 RESID 93 (L): N 119.104 119.104 119.406 -0.302 RESID 93 (L): HA 4.290 4.290 4.334 -0.044 RESID 93 (L): CA 56.104 56.104 56.605 -0.501 RESID 93 (L): CB 42.102 42.102 43.206 -1.104 RESID 93 (L): H 7.456 7.456 7.746 -0.290 RESID 94 (D): N 116.790 116.790 115.021 1.769 RESID 94 (D): HA 4.556 4.556 4.758 -0.202 RESID 94 (D): CA 54.366 54.366 53.809 0.557 RESID 94 (D): CB 41.173 41.173 42.911 -1.738 RESID 94 (D): H 7.911 7.911 7.981 -0.070 RESID 95 (S): N 122.399 122.399 120.009 2.390 RESID 95 (S): HA 4.186 4.186 4.249 -0.063 RESID 95 (S): CA 61.472 61.472 61.121 0.351 RESID 95 (S): CB 62.568 62.568 63.632 -1.064 RESID 95 (S): H 8.894 8.894 8.671 0.223 RESID 96 (Q): N 120.800 120.800 122.453 -1.653 RESID 96 (Q): HA 3.862 3.862 4.032 -0.170 RESID 96 (Q): CA 58.151 58.151 58.093 0.058 RESID 96 (Q): CB 28.417 28.417 27.980 0.437 RESID 96 (Q): H 8.610 8.610 7.699 0.911 RESID 97 (I): N 117.387 117.387 117.693 -0.306 RESID 97 (I): HA 3.399 3.399 3.109 0.290 RESID 97 (I): CA 65.831 65.831 64.056 1.774 RESID 97 (I): CB 38.274 38.274 37.617 0.656 RESID 97 (I): H 7.470 7.470 7.624 -0.154 RESID 98 (C): N 113.485 113.485 117.256 -3.771 RESID 98 (C): HA 5.071 5.071 4.348 0.723 RESID 98 (C): CA 61.973 61.973 59.504 2.469 RESID 98 (C): CB 48.586 48.586 27.628 20.958 RESID 98 (C): H 7.410 7.410 7.512 -0.102 RESID 99 (E): N 119.123 119.123 120.566 -1.443 RESID 99 (E): HA 4.323 4.323 4.325 -0.002 RESID 99 (E): CA 56.726 56.726 55.772 0.954 RESID 99 (E): CB 29.979 29.979 27.312 2.667 RESID 99 (E): H 7.308 7.308 8.373 -1.065 RESID 100 (L): N 115.771 115.771 120.941 -5.170 RESID 100 (L): HA 4.297 4.297 4.053 0.244 RESID 100 (L): CA 55.682 55.682 55.994 -0.312 RESID 100 (L): CB 42.961 42.961 43.162 -0.201 RESID 100 (L): H 6.496 6.496 7.379 -0.883 RESID 101 (K): N 125.672 125.672 113.630 12.042 RESID 101 (K): HA 4.594 4.594 4.092 0.502 RESID 101 (K): CA 55.350 55.350 57.000 -1.650 RESID 101 (K): CB 35.723 35.723 30.355 5.368 RESID 101 (K): H 8.575 8.575 7.901 0.674 RESID 102 (Y): N 120.395 120.395 122.866 -2.471 RESID 102 (Y): HA 4.382 4.382 4.220 0.162 RESID 102 (Y): CA 60.024 60.024 61.418 -1.394 RESID 102 (Y): CB 38.328 38.328 39.063 -0.735 RESID 102 (Y): H 8.756 8.756 8.435 0.321 RESID 103 (E): N 121.550 121.550 116.249 5.301 RESID 103 (E): HA 4.392 4.392 4.390 0.002 RESID 103 (E): CA 56.327 56.327 55.914 0.413 RESID 103 (E): CB 30.302 30.302 29.164 1.138 RESID 103 (E): H 8.835 8.835 8.608 0.227 RESID 104 (K): N 122.957 122.957 114.660 8.297 RESID 104 (K): HA 4.461 4.461 3.975 0.486 RESID 104 (K): CA 56.274 56.274 57.720 -1.446 RESID 104 (K): CB 33.047 33.047 30.732 2.315 RESID 104 (K): H 8.490 8.490 8.613 -0.123 N HA C CA CB H RESID 3 (A): 2.663 -0.141 ----- 0.238 -0.500 0.121 RESID 4 (G): -3.048 ----- ----- -0.899 ----- -0.142 RESID 5 (G): -1.702 ----- ----- 0.770 ----- 0.223 RESID 6 (R): 3.987 0.504 ----- -1.692 1.107 0.161 RESID 7 (P): ----- -0.134 ----- 1.050 1.553 ----- RESID 8 (G): 1.782 ----- ----- -1.030 ----- 0.157 RESID 9 (A): 3.195 -0.276 ----- -1.300 -0.009 0.563 RESID 10 (D): 3.104 -0.051 ----- -0.402 -1.140 -0.323 RESID 11 (C): ----- 0.152 ----- -5.175 12.670 ----- RESID 12 (E): ----- -0.373 ----- 4.145 0.906 ----- RESID 13 (V): -3.623 -0.064 ----- -2.027 -0.052 -1.274 RESID 14 (C): ----- -0.038 ----- -0.907 15.182 ----- RESID 15 (K): ----- 0.138 ----- -2.590 0.148 ----- RESID 16 (E): ----- 0.157 ----- -0.223 -0.104 -0.270 RESID 17 (F): -0.638 -0.297 ----- 0.597 1.105 0.540 RESID 18 (L): -3.364 0.133 ----- -0.585 -0.615 0.291 RESID 19 (N): 0.750 0.422 ----- -0.084 -0.665 0.108 RESID 20 (R): 2.401 -0.010 ----- 0.961 0.222 0.141 RESID 21 (F): 0.620 0.176 ----- -2.638 -0.354 -0.162 RESID 22 (Y): 0.803 -0.116 ----- -0.893 -0.181 0.473 RESID 23 (K): -0.644 -0.186 ----- 0.404 0.823 0.004 RESID 24 (S): -3.885 0.122 ----- -1.515 -0.067 -0.160 RESID 25 (L): -2.509 -0.190 ----- -0.214 1.528 -0.152 RESID 26 (I): 0.928 0.191 ----- -0.261 0.828 0.322 RESID 27 (D): 2.296 -0.064 ----- 0.389 -1.147 1.355 RESID 28 (R): -1.464 0.088 ----- 0.091 1.173 -0.628 RESID 29 (G): 0.515 ----- ----- 1.491 ----- -0.117 RESID 30 (V): -0.229 -0.728 ----- 1.210 0.012 -0.414 RESID 31 (N): 0.038 0.118 ----- 0.173 -0.286 -0.036 RESID 32 (F): 8.676 -0.879 ----- 1.700 -3.529 0.768 RESID 33 (S): -1.061 0.040 ----- -0.107 0.043 -0.228 RESID 34 (L): -2.510 -0.297 ----- 1.860 0.077 -0.024 RESID 35 (D): -1.094 -0.162 ----- -0.332 -0.259 0.051 RESID 36 (T): 0.183 -0.191 ----- -0.359 -0.312 0.460 RESID 37 (I): -0.488 -0.424 ----- 2.820 1.039 -0.305 RESID 38 (E): -1.551 -0.266 ----- 1.295 0.434 0.156 RESID 39 (K): -1.386 -0.299 ----- 1.574 0.077 -0.004 RESID 40 (E): -3.016 -0.005 ----- -0.572 -0.694 0.045 RESID 41 (L): 5.640 -0.772 ----- -0.214 -1.479 0.448 RESID 42 (I): 0.173 -0.133 ----- 0.523 0.010 0.393 RESID 43 (S): -1.657 0.123 ----- -0.489 -0.531 -0.713 RESID 44 (F): 3.772 0.027 ----- -0.400 1.156 0.180 RESID 45 (C): -7.197 0.062 ----- -2.528 16.703 0.025 RESID 46 (L): 5.094 -0.145 ----- 1.556 0.034 -0.211 RESID 47 (D): -0.608 0.256 ----- -1.416 -1.386 -0.004 RESID 48 (T): -4.370 0.138 ----- -0.019 3.243 -0.175 RESID 49 (K): -0.693 0.322 ----- -1.601 2.996 0.567 RESID 50 (G): -0.077 ----- ----- -0.788 ----- 0.091 RESID 51 (K): 5.650 -0.045 ----- -1.340 0.911 0.818 RESID 52 (E): -2.645 -0.735 ----- 0.011 -0.769 0.165 RESID 53 (N): 0.635 -0.371 ----- 1.211 0.904 -1.869 RESID 54 (R): -1.034 -0.364 ----- -0.193 -1.306 -0.557 RESID 55 (L): -3.021 -0.528 ----- 0.740 -1.717 -0.254 RESID 56 (C): -1.090 0.044 ----- 1.909 16.454 -0.185 RESID 57 (Y): 1.955 0.033 ----- 0.378 -0.539 0.234 RESID 58 (Y): 6.452 -0.030 ----- -1.463 -0.891 0.824 RESID 59 (L): -2.243 -0.268 ----- 1.372 0.529 0.794 RESID 60 (G): -4.936 ----- ----- 0.362 ----- -0.281 RESID 61 (A): -3.875 -0.315 ----- 0.849 -1.517 0.494 RESID 62 (T): -2.212 0.526 ----- -2.551 2.190 -1.381 RESID 63 (K): -2.661 -0.222 ----- 1.883 1.865 -0.046 RESID 64 (D): -2.335 0.004 ----- -0.665 -1.998 0.441 RESID 65 (A): 0.593 -0.205 ----- 1.558 -0.396 0.310 RESID 66 (A): 3.862 0.362 ----- -0.386 1.077 -0.311 RESID 67 (T): -7.644 0.405 ----- -2.937 1.095 -0.452 RESID 68 (K): 0.146 0.300 ----- -1.975 0.838 0.314 RESID 69 (I): ----- 0.394 ----- -1.859 0.510 ----- RESID 70 (L): ----- -0.017 ----- 0.822 -0.044 ----- RESID 71 (S): ----- 0.534 ----- -0.169 -0.444 ----- RESID 72 (E): ----- 0.104 ----- -2.241 -1.349 ----- RESID 73 (V): -2.963 0.222 ----- -2.240 1.128 0.095 RESID 74 (T): ----- -0.103 ----- -0.561 -0.970 ----- RESID 75 (R): ----- 0.034 ----- 1.413 0.716 ----- RESID 76 (P): ----- 0.227 ----- -0.022 -0.482 ----- RESID 77 (M): 3.901 0.723 ----- 2.818 1.623 -0.557 RESID 78 (S): 0.674 -0.095 ----- 2.266 -1.097 0.793 RESID 79 (V): -5.815 0.617 ----- 0.309 -4.595 -0.548 RESID 80 (H): -5.072 -0.558 ----- -0.731 -3.291 -0.062 RESID 81 (M): -3.097 -0.370 ----- 2.579 -0.304 -0.418 RESID 82 (P): ----- 0.107 ----- -1.484 2.064 ----- RESID 83 (A): 4.727 0.014 ----- 0.422 0.928 0.918 RESID 84 (M): -1.366 -0.563 ----- 1.421 0.715 1.151 RESID 85 (K): -4.001 -0.084 ----- -0.564 -0.359 -1.584 RESID 86 (I): -0.566 -0.081 ----- 1.090 -0.309 0.349 RESID 87 (C): -1.115 -0.027 ----- -0.678 16.995 0.730 RESID 88 (E): -1.161 -0.201 ----- 1.031 0.663 -0.438 RESID 89 (K): 1.625 -0.090 ----- 1.087 -0.849 0.211 RESID 90 (L): -2.007 -0.130 ----- 0.262 0.133 0.299 RESID 91 (K): 0.986 -0.292 ----- -0.234 0.388 0.712 RESID 92 (K): -3.258 -0.119 ----- -0.036 -0.270 -0.419 RESID 93 (L): -0.302 -0.044 ----- -0.501 -1.104 -0.290 RESID 94 (D): 1.769 -0.202 ----- 0.557 -1.738 -0.070 RESID 95 (S): 2.390 -0.063 ----- 0.351 -1.064 0.223 RESID 96 (Q): -1.653 -0.170 ----- 0.058 0.437 0.911 RESID 97 (I): -0.306 0.290 ----- 1.774 0.656 -0.154 RESID 98 (C): -3.771 0.723 ----- 2.469 20.958 -0.102 RESID 99 (E): -1.443 -0.002 ----- 0.954 2.667 -1.065 RESID 100 (L): -5.170 0.244 ----- -0.312 -0.201 -0.883 RESID 101 (K): 12.042 0.502 ----- -1.650 5.368 0.674 RESID 102 (Y): -2.471 0.162 ----- -1.394 -0.735 0.321 RESID 103 (E): 5.301 0.002 ----- 0.413 1.138 0.227 RESID 104 (K): 8.297 0.486 ----- -1.446 2.315 -0.123 DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 89 Average Difference: 0.211 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 107 Average Difference: 0.001 +/- 0.312 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: 1.446 ppm Count: 103 Average Difference: 0.040 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 4.364 ppm Count: 97 Average Difference: -1.106 +/- 4.243 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 90 Average Difference: -0.023 +/- 0.560 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 120.512 1.078 RESID 2 (E): HA 4.294 4.294 4.501 -0.207 RESID 2 (E): CA 56.517 56.517 54.773 1.744 RESID 2 (E): CB 30.151 30.151 30.480 -0.329 RESID 2 (E): H 8.621 8.621 8.162 0.459 RESID 3 (A): N 125.815 125.815 121.488 4.327 RESID 3 (A): HA 4.366 4.366 4.649 -0.283 RESID 3 (A): CA 52.657 52.657 51.098 1.559 RESID 3 (A): CB 18.947 18.947 18.763 0.184 RESID 3 (A): H 8.598 8.598 8.898 -0.300 RESID 4 (G): N 108.386 108.386 110.661 -2.275 RESID 4 (G): CA 45.137 45.137 45.984 -0.847 RESID 4 (G): H 8.487 8.487 9.059 -0.572 RESID 5 (G): N 108.367 108.367 110.431 -2.064 RESID 5 (G): CA 44.754 44.754 44.207 0.547 RESID 5 (G): H 8.274 8.274 8.123 0.151 RESID 6 (R): N 121.577 121.577 116.127 5.450 RESID 6 (R): HA 4.675 4.675 4.295 0.380 RESID 6 (R): CA 53.881 53.881 55.518 -1.637 RESID 6 (R): CB 30.135 30.135 27.956 2.179 RESID 6 (R): H 8.297 8.297 8.020 0.277 RESID 7 (P): HA 4.491 4.491 4.414 0.077 RESID 7 (P): CA 63.353 63.353 62.991 0.362 RESID 7 (P): CB 32.047 32.047 30.339 1.708 RESID 8 (G): N 109.658 109.658 105.812 3.846 RESID 8 (G): CA 45.088 45.088 44.471 0.617 RESID 8 (G): H 8.660 8.660 8.517 0.143 RESID 9 (A): N 123.995 123.995 121.704 2.291 RESID 9 (A): HA 4.440 4.440 4.394 0.046 RESID 9 (A): CA 51.797 51.797 52.335 -0.538 RESID 9 (A): CB 19.279 19.279 18.866 0.413 RESID 9 (A): H 8.200 8.200 7.243 0.957 RESID 10 (D): N 119.834 119.834 118.650 1.184 RESID 10 (D): HA 4.657 4.657 4.700 -0.043 RESID 10 (D): CA 54.540 54.540 54.735 -0.195 RESID 10 (D): CB 41.506 41.506 41.908 -0.402 RESID 10 (D): H 8.290 8.290 8.694 -0.404 RESID 11 (C): HA 4.630 4.630 4.413 0.217 RESID 11 (C): CA 54.758 54.758 59.712 -4.954 RESID 11 (C): CB 40.460 40.460 25.341 15.119 RESID 12 (E): HA 3.964 3.964 3.837 0.127 RESID 12 (E): CA 61.377 61.377 59.401 1.976 RESID 12 (E): CB 31.255 31.255 28.368 2.887 RESID 13 (V): N 117.224 117.224 119.688 -2.464 RESID 13 (V): HA 3.746 3.746 3.881 -0.135 RESID 13 (V): CA 65.046 65.046 66.523 -1.477 RESID 13 (V): CB 31.218 31.218 31.654 -0.436 RESID 13 (V): H 7.040 7.040 8.402 -1.362 RESID 14 (C): HA 4.085 4.085 4.335 -0.250 RESID 14 (C): CA 61.445 61.445 61.009 0.436 RESID 14 (C): CB 41.219 41.219 26.064 15.155 RESID 15 (K): HA 4.059 4.059 4.181 -0.122 RESID 15 (K): CA 57.571 57.571 59.422 -1.851 RESID 15 (K): CB 32.250 32.250 31.683 0.567 RESID 16 (E): HA 4.331 4.331 4.210 0.121 RESID 16 (E): CA 59.174 59.174 59.401 -0.227 RESID 16 (E): CB 29.406 29.406 29.536 -0.130 RESID 16 (E): H 8.098 8.098 8.366 -0.268 RESID 17 (F): N 120.745 120.745 121.906 -1.161 RESID 17 (F): HA 4.315 4.315 4.442 -0.127 RESID 17 (F): CA 62.514 62.514 62.181 0.333 RESID 17 (F): CB 40.513 40.513 39.393 1.120 RESID 17 (F): H 9.126 9.126 8.041 1.085 RESID 18 (L): N 115.787 115.787 117.926 -2.139 RESID 18 (L): HA 4.143 4.143 3.985 0.158 RESID 18 (L): CA 57.877 57.877 57.940 -0.063 RESID 18 (L): CB 40.952 40.952 41.475 -0.523 RESID 18 (L): H 8.505 8.505 8.819 -0.314 RESID 19 (N): N 117.635 117.635 118.219 -0.584 RESID 19 (N): HA 4.876 4.876 4.419 0.457 RESID 19 (N): CA 56.474 56.474 56.444 0.030 RESID 19 (N): CB 38.328 38.328 38.870 -0.542 RESID 19 (N): H 8.405 8.405 8.049 0.356 RESID 20 (R): N 122.851 122.851 120.075 2.776 RESID 20 (R): HA 4.117 4.117 4.197 -0.080 RESID 20 (R): CA 60.289 60.289 59.491 0.798 RESID 20 (R): CB 30.455 30.455 30.209 0.246 RESID 20 (R): H 8.325 8.325 8.417 -0.092 RESID 21 (F): N 121.774 121.774 120.247 1.527 RESID 21 (F): HA 3.280 3.280 3.103 0.177 RESID 21 (F): CA 59.011 59.011 60.636 -1.625 RESID 21 (F): CB 38.011 38.011 38.229 -0.218 RESID 21 (F): H 8.438 8.438 8.214 0.224 RESID 22 (Y): N 119.937 119.937 119.985 -0.048 RESID 22 (Y): HA 3.789 3.789 3.791 -0.002 RESID 22 (Y): CA 61.652 61.652 61.946 -0.294 RESID 22 (Y): CB 38.274 38.274 38.348 -0.074 RESID 22 (Y): H 8.708 8.708 8.160 0.548 RESID 23 (K): N 116.431 116.431 117.909 -1.478 RESID 23 (K): HA 3.859 3.859 4.039 -0.180 RESID 23 (K): CA 59.143 59.143 57.921 1.222 RESID 23 (K): CB 32.217 32.217 31.758 0.459 RESID 23 (K): H 7.928 7.928 8.314 -0.386 RESID 24 (S): N 113.888 113.888 115.449 -1.561 RESID 24 (S): HA 4.325 4.325 4.237 0.088 RESID 24 (S): CA 61.016 61.016 61.547 -0.531 RESID 24 (S): CB 62.837 62.837 62.902 -0.065 RESID 24 (S): H 7.665 7.665 8.269 -0.604 RESID 25 (L): N 119.663 119.663 122.917 -3.254 RESID 25 (L): HA 3.679 3.679 4.010 -0.331 RESID 25 (L): CA 57.505 57.505 57.621 -0.116 RESID 25 (L): CB 41.902 41.902 41.510 0.392 RESID 25 (L): H 7.573 7.573 7.435 0.138 RESID 26 (I): N 119.781 119.781 120.398 -0.617 RESID 26 (I): HA 3.856 3.856 3.613 0.243 RESID 26 (I): CA 63.549 63.549 63.916 -0.367 RESID 26 (I): CB 37.305 37.305 36.736 0.569 RESID 26 (I): H 8.094 8.094 7.705 0.389 RESID 27 (D): N 122.421 122.421 119.892 2.529 RESID 27 (D): HA 4.376 4.376 4.394 -0.018 RESID 27 (D): CA 57.020 57.020 56.623 0.397 RESID 27 (D): CB 40.080 40.080 41.134 -1.054 RESID 27 (D): H 9.091 9.091 7.952 1.139 RESID 28 (R): N 115.349 115.349 117.645 -2.296 RESID 28 (R): HA 4.305 4.305 4.350 -0.045 RESID 28 (R): CA 56.498 56.498 56.316 0.182 RESID 28 (R): CB 31.613 31.613 30.672 0.941 RESID 28 (R): H 7.587 7.587 7.646 -0.059 RESID 29 (G): N 109.999 109.999 108.044 1.955 RESID 29 (G): CA 46.661 46.661 45.557 1.104 RESID 29 (G): H 7.909 7.909 7.523 0.386 RESID 30 (V): N 118.740 118.740 117.360 1.380 RESID 30 (V): HA 3.759 3.759 4.335 -0.576 RESID 30 (V): CA 62.470 62.470 60.980 1.490 RESID 30 (V): CB 32.326 32.326 32.436 -0.110 RESID 30 (V): H 7.701 7.701 8.048 -0.347 RESID 31 (N): N 123.250 123.250 118.243 5.007 RESID 31 (N): HA 4.713 4.713 4.735 -0.022 RESID 31 (N): CA 53.488 53.488 52.638 0.850 RESID 31 (N): CB 39.211 39.211 38.742 0.469 RESID 31 (N): H 8.498 8.498 7.981 0.517 RESID 32 (F): N 126.076 126.076 122.465 3.611 RESID 32 (F): HA 4.138 4.138 4.628 -0.490 RESID 32 (F): CA 58.647 58.647 58.446 0.201 RESID 32 (F): CB 36.779 36.779 40.172 -3.393 RESID 32 (F): H 8.783 8.783 8.442 0.341 RESID 33 (S): N 115.958 115.958 118.394 -2.436 RESID 33 (S): HA 4.736 4.736 4.608 0.128 RESID 33 (S): CA 56.745 56.745 57.561 -0.816 RESID 33 (S): CB 64.899 64.899 63.416 1.483 RESID 33 (S): H 7.699 7.699 8.216 -0.517 RESID 34 (L): N 124.359 124.359 128.101 -3.742 RESID 34 (L): HA 3.853 3.853 4.109 -0.256 RESID 34 (L): CA 59.671 59.671 58.210 1.461 RESID 34 (L): CB 41.546 41.546 41.545 0.001 RESID 34 (L): H 8.935 8.935 9.001 -0.066 RESID 35 (D): N 115.345 115.345 116.286 -0.941 RESID 35 (D): HA 4.378 4.378 4.526 -0.148 RESID 35 (D): CA 56.858 56.858 57.375 -0.517 RESID 35 (D): CB 40.160 40.160 40.489 -0.328 RESID 35 (D): H 8.575 8.575 8.571 0.004 RESID 36 (T): N 116.789 116.789 117.386 -0.597 RESID 36 (T): HA 4.015 4.015 4.239 -0.224 RESID 36 (T): CA 66.069 66.069 66.312 -0.243 RESID 36 (T): CB 68.780 68.780 68.755 0.025 RESID 36 (T): H 7.593 7.593 7.275 0.318 RESID 37 (I): N 120.685 120.685 121.465 -0.780 RESID 37 (I): HA 3.369 3.369 3.835 -0.466 RESID 37 (I): CA 65.800 65.800 65.779 0.021 RESID 37 (I): CB 37.091 37.091 37.465 -0.374 RESID 37 (I): H 8.436 8.436 8.452 -0.016 RESID 38 (E): N 118.792 118.792 121.195 -2.403 RESID 38 (E): HA 3.678 3.678 3.920 -0.242 RESID 38 (E): CA 61.060 61.060 59.919 1.141 RESID 38 (E): CB 29.871 29.871 29.489 0.382 RESID 38 (E): H 8.122 8.122 7.818 0.304 RESID 39 (K): N 116.986 116.986 119.749 -2.763 RESID 39 (K): HA 3.961 3.961 4.080 -0.119 RESID 39 (K): CA 59.746 59.746 58.878 0.868 RESID 39 (K): CB 32.310 32.310 32.123 0.187 RESID 39 (K): H 7.586 7.586 7.684 -0.098 RESID 40 (E): N 117.892 117.892 119.645 -1.753 RESID 40 (E): HA 4.205 4.205 4.272 -0.067 RESID 40 (E): CA 58.359 58.359 59.086 -0.727 RESID 40 (E): CB 28.579 28.579 29.578 -0.999 RESID 40 (E): H 8.690 8.690 8.513 0.177 RESID 41 (L): N 125.830 125.830 121.006 4.824 RESID 41 (L): HA 3.547 3.547 3.786 -0.239 RESID 41 (L): CA 57.828 57.828 58.255 -0.427 RESID 41 (L): CB 40.338 40.338 41.683 -1.345 RESID 41 (L): H 8.978 8.978 8.392 0.586 RESID 42 (I): N 119.900 119.900 120.253 -0.353 RESID 42 (I): HA 3.584 3.584 3.940 -0.356 RESID 42 (I): CA 65.832 65.832 65.190 0.642 RESID 42 (I): CB 37.790 37.790 38.059 -0.269 RESID 42 (I): H 7.884 7.884 7.735 0.149 RESID 43 (S): N 114.071 114.071 115.925 -1.854 RESID 43 (S): HA 4.277 4.277 4.210 0.067 RESID 43 (S): CA 61.598 61.598 61.551 0.047 RESID 43 (S): CB 62.767 62.767 63.387 -0.620 RESID 43 (S): H 7.791 7.791 8.281 -0.490 RESID 44 (F): N 125.036 125.036 123.236 1.800 RESID 44 (F): HA 4.329 4.329 4.262 0.067 RESID 44 (F): CA 61.257 61.257 61.843 -0.586 RESID 44 (F): CB 40.631 40.631 39.369 1.262 RESID 44 (F): H 9.060 9.060 8.698 0.362 RESID 45 (C): N 112.824 112.824 117.977 -5.153 RESID 45 (C): HA 4.606 4.606 4.596 0.010 RESID 45 (C): CA 59.236 59.236 62.977 -3.741 RESID 45 (C): CB 42.623 42.623 25.751 16.872 RESID 45 (C): H 8.254 8.254 8.470 -0.216 RESID 46 (L): N 123.875 123.875 119.790 4.085 RESID 46 (L): HA 4.175 4.175 4.290 -0.115 RESID 46 (L): CA 58.151 58.151 57.116 1.035 RESID 46 (L): CB 42.252 42.252 42.231 0.021 RESID 46 (L): H 7.776 7.776 7.620 0.156 RESID 47 (D): N 116.880 116.880 117.044 -0.164 RESID 47 (D): HA 4.910 4.910 4.592 0.318 RESID 47 (D): CA 53.585 53.585 55.620 -2.035 RESID 47 (D): CB 40.375 40.375 41.693 -1.318 RESID 47 (D): H 7.852 7.852 7.807 0.045 RESID 48 (T): N 108.053 108.053 114.928 -6.875 RESID 48 (T): HA 4.461 4.461 4.142 0.319 RESID 48 (T): CA 60.844 60.844 62.155 -1.311 RESID 48 (T): CB 73.395 73.395 69.706 3.689 RESID 48 (T): H 7.139 7.139 7.516 -0.377 RESID 49 (K): N 118.308 118.308 119.417 -1.109 RESID 49 (K): HA 4.718 4.718 4.528 0.190 RESID 49 (K): CA 54.044 54.044 54.793 -0.749 RESID 49 (K): CB 36.570 36.570 33.440 3.130 RESID 49 (K): H 8.755 8.755 9.232 -0.477 RESID 50 (G): N 108.996 108.996 110.283 -1.287 RESID 50 (G): CA 46.843 46.843 47.925 -1.082 RESID 50 (G): H 8.866 8.866 8.710 0.156 RESID 51 (K): N 126.155 126.155 121.113 5.042 RESID 51 (K): HA 3.970 3.970 4.041 -0.071 RESID 51 (K): CA 58.110 58.110 59.258 -1.147 RESID 51 (K): CB 32.619 32.619 31.868 0.751 RESID 51 (K): H 9.254 9.254 8.766 0.488 RESID 52 (E): N 116.496 116.496 119.168 -2.672 RESID 52 (E): HA 3.523 3.523 4.210 -0.687 RESID 52 (E): CA 59.390 59.390 59.096 0.294 RESID 52 (E): CB 28.686 28.686 29.948 -1.262 RESID 52 (E): H 8.223 8.223 8.094 0.129 RESID 53 (N): N 119.000 119.000 119.369 -0.369 RESID 53 (N): HA 4.384 4.384 4.724 -0.340 RESID 53 (N): CA 56.978 56.978 55.909 1.069 RESID 53 (N): CB 39.446 39.446 38.670 0.776 RESID 53 (N): H 6.840 6.840 8.795 -1.955 RESID 54 (R): N 118.480 118.480 118.911 -0.431 RESID 54 (R): HA 3.769 3.769 4.518 -0.749 RESID 54 (R): CA 57.397 57.397 57.415 -0.018 RESID 54 (R): CB 28.740 28.740 30.231 -1.491 RESID 54 (R): H 7.456 7.456 7.967 -0.511 RESID 55 (L): N 118.688 118.688 121.765 -3.077 RESID 55 (L): HA 3.808 3.808 4.437 -0.629 RESID 55 (L): CA 58.459 58.459 58.011 0.448 RESID 55 (L): CB 40.120 40.120 41.792 -1.672 RESID 55 (L): H 7.843 7.843 7.871 -0.028 RESID 56 (C): N 115.905 115.905 118.852 -2.947 RESID 56 (C): HA 3.873 3.873 3.789 0.084 RESID 56 (C): CA 63.037 63.037 61.661 1.376 RESID 56 (C): CB 41.905 41.905 24.658 17.247 RESID 56 (C): H 7.752 7.752 7.810 -0.058 RESID 57 (Y): N 121.810 121.810 116.933 4.877 RESID 57 (Y): HA 4.143 4.143 4.170 -0.027 RESID 57 (Y): CA 61.315 61.315 60.738 0.577 RESID 57 (Y): CB 37.054 37.054 37.515 -0.461 RESID 57 (Y): H 7.911 7.911 7.532 0.379 RESID 58 (Y): N 121.916 121.916 117.027 4.889 RESID 58 (Y): HA 4.375 4.375 4.364 0.011 RESID 58 (Y): CA 59.009 59.009 60.878 -1.869 RESID 58 (Y): CB 38.024 38.024 38.636 -0.612 RESID 58 (Y): H 8.334 8.334 7.784 0.550 RESID 59 (L): N 114.461 114.461 116.719 -2.258 RESID 59 (L): HA 4.120 4.120 4.112 0.008 RESID 59 (L): CA 55.229 55.229 55.676 -0.447 RESID 59 (L): CB 42.045 42.045 42.122 -0.077 RESID 59 (L): H 8.079 8.079 7.610 0.469 RESID 60 (G): N 102.559 102.559 104.851 -2.292 RESID 60 (G): CA 45.572 45.572 45.112 0.460 RESID 60 (G): H 7.562 7.562 8.180 -0.618 RESID 61 (A): N 120.327 120.327 124.306 -3.979 RESID 61 (A): HA 4.401 4.401 3.861 0.540 RESID 61 (A): CA 51.265 51.265 53.186 -1.921 RESID 61 (A): CB 20.337 20.337 17.980 2.357 RESID 61 (A): H 7.995 7.995 8.362 -0.367 RESID 62 (T): N 106.895 106.895 107.161 -0.266 RESID 62 (T): HA 4.518 4.518 4.510 0.008 RESID 62 (T): CA 59.982 59.982 60.253 -0.271 RESID 62 (T): CB 70.540 70.540 72.115 -1.575 RESID 62 (T): H 7.156 7.156 7.585 -0.429 RESID 63 (K): N 121.251 121.251 122.817 -1.566 RESID 63 (K): HA 4.097 4.097 4.292 -0.195 RESID 63 (K): CA 58.272 58.272 56.511 1.761 RESID 63 (K): CB 32.155 32.155 31.871 0.284 RESID 63 (K): H 8.626 8.626 8.573 0.053 RESID 64 (D): N 116.607 116.607 119.339 -2.732 RESID 64 (D): HA 4.557 4.557 4.641 -0.084 RESID 64 (D): CA 53.902 53.902 54.825 -0.923 RESID 64 (D): CB 40.106 40.106 42.841 -2.735 RESID 64 (D): H 8.441 8.441 7.921 0.520 RESID 65 (A): N 122.486 122.486 123.808 -1.322 RESID 65 (A): HA 4.085 4.085 4.686 -0.601 RESID 65 (A): CA 52.549 52.549 51.097 1.452 RESID 65 (A): CB 19.557 19.557 18.961 0.596 RESID 65 (A): H 7.368 7.368 7.479 -0.111 RESID 66 (A): N 124.171 124.171 126.681 -2.510 RESID 66 (A): HA 4.444 4.444 3.985 0.459 RESID 66 (A): CA 52.471 52.471 52.312 0.159 RESID 66 (A): CB 19.265 19.265 17.738 1.527 RESID 66 (A): H 8.300 8.300 8.860 -0.560 RESID 67 (T): N 111.638 111.638 115.155 -3.517 RESID 67 (T): HA 4.496 4.496 3.978 0.518 RESID 67 (T): CA 60.881 60.881 65.168 -4.287 RESID 67 (T): CB 70.199 70.199 69.033 1.166 RESID 67 (T): H 7.730 7.730 8.516 -0.786 RESID 68 (K): N 121.732 121.732 122.206 -0.474 RESID 68 (K): HA 4.536 4.536 4.101 0.435 RESID 68 (K): CA 56.562 56.562 58.793 -2.231 RESID 68 (K): CB 33.099 33.099 32.220 0.879 RESID 68 (K): H 8.502 8.502 8.046 0.456 RESID 69 (I): HA 4.339 4.339 3.826 0.513 RESID 69 (I): CA 61.706 61.706 63.520 -1.813 RESID 69 (I): CB 37.800 37.800 37.994 -0.194 RESID 70 (L): HA 4.131 4.131 3.953 0.178 RESID 70 (L): CA 58.616 58.616 58.560 0.056 RESID 70 (L): CB 41.738 41.738 41.466 0.272 RESID 71 (S): HA 4.817 4.817 4.264 0.553 RESID 71 (S): CA 60.667 60.667 61.359 -0.692 RESID 71 (S): CB 62.646 62.646 62.775 -0.129 RESID 72 (E): HA 4.264 4.264 4.138 0.126 RESID 72 (E): CA 56.629 56.629 58.830 -2.201 RESID 72 (E): CB 28.247 28.247 29.434 -1.187 RESID 73 (V): N 114.786 114.786 119.288 -4.502 RESID 73 (V): HA 4.102 4.102 3.767 0.335 RESID 73 (V): CA 63.741 63.741 66.131 -2.390 RESID 73 (V): CB 33.265 33.265 30.555 2.710 RESID 73 (V): H 7.812 7.812 8.554 -0.742 RESID 74 (T): HA 3.767 3.767 3.903 -0.136 RESID 74 (T): CA 65.584 65.584 66.175 -0.591 RESID 74 (T): CB 67.470 67.470 68.513 -1.043 RESID 75 (R): HA 4.246 4.246 4.205 0.041 RESID 75 (R): CA 61.383 61.383 60.192 1.191 RESID 75 (R): CB 28.620 28.620 27.779 0.841 RESID 76 (P): HA 4.485 4.485 4.359 0.126 RESID 76 (P): CA 65.697 65.697 65.145 0.552 RESID 76 (P): CB 30.895 30.895 31.490 -0.595 RESID 77 (M): N 117.583 117.583 118.194 -0.611 RESID 77 (M): HA 4.684 4.684 4.352 0.332 RESID 77 (M): CA 59.347 59.347 56.474 2.873 RESID 77 (M): CB 32.996 32.996 32.205 0.791 RESID 77 (M): H 7.685 7.685 8.304 -0.619 RESID 78 (S): N 114.578 114.578 112.770 1.808 RESID 78 (S): HA 4.226 4.226 4.199 0.027 RESID 78 (S): CA 61.922 61.922 60.029 1.893 RESID 78 (S): CB 62.406 62.406 63.458 -1.052 RESID 78 (S): H 8.285 8.285 7.625 0.660 RESID 79 (V): N 111.248 111.248 118.442 -7.194 RESID 79 (V): HA 4.751 4.751 4.089 0.662 RESID 79 (V): CA 60.126 60.126 59.985 0.141 RESID 79 (V): CB 30.346 30.346 34.806 -4.460 RESID 79 (V): H 7.004 7.004 7.147 -0.143 RESID 80 (H): N 116.703 116.703 123.433 -6.730 RESID 80 (H): HA 4.116 4.116 4.579 -0.463 RESID 80 (H): CA 56.826 56.826 56.908 -0.082 RESID 80 (H): CB 25.889 25.889 29.643 -3.754 RESID 80 (H): H 8.289 8.289 8.066 0.223 RESID 81 (M): N 120.978 120.978 123.700 -2.722 RESID 81 (M): HA 4.512 4.512 4.825 -0.313 RESID 81 (M): CA 55.007 55.007 52.712 2.296 RESID 81 (M): CB 33.265 33.265 34.084 -0.819 RESID 81 (M): H 8.006 8.006 8.361 -0.355 RESID 82 (P): HA 4.341 4.341 4.232 0.109 RESID 82 (P): CA 63.236 63.236 64.591 -1.355 RESID 82 (P): CB 32.663 32.663 30.513 2.150 RESID 83 (A): N 126.545 126.545 121.846 4.699 RESID 83 (A): HA 3.946 3.946 3.921 0.025 RESID 83 (A): CA 55.973 55.973 55.478 0.495 RESID 83 (A): CB 19.475 19.475 18.470 1.005 RESID 83 (A): H 9.196 9.196 8.371 0.825 RESID 84 (M): N 114.734 114.734 116.351 -1.617 RESID 84 (M): HA 4.024 4.024 4.591 -0.567 RESID 84 (M): CA 58.812 58.812 57.435 1.377 RESID 84 (M): CB 32.242 32.242 31.162 1.081 RESID 84 (M): H 9.289 9.289 7.993 1.296 RESID 85 (K): N 116.490 116.490 119.647 -3.157 RESID 85 (K): HA 4.174 4.174 4.156 0.018 RESID 85 (K): CA 58.116 58.116 58.160 -0.044 RESID 85 (K): CB 31.793 31.793 32.471 -0.678 RESID 85 (K): H 6.997 6.997 8.696 -1.699 RESID 86 (I): N 120.561 120.561 120.737 -0.176 RESID 86 (I): HA 3.615 3.615 3.739 -0.124 RESID 86 (I): CA 66.278 66.278 64.837 1.441 RESID 86 (I): CB 37.520 37.520 37.997 -0.477 RESID 86 (I): H 7.875 7.875 7.422 0.453 RESID 87 (C): N 117.323 117.323 118.448 -1.125 RESID 87 (C): HA 4.076 4.076 4.101 -0.025 RESID 87 (C): CA 61.060 61.060 62.200 -1.140 RESID 87 (C): CB 42.733 42.733 25.784 16.949 RESID 87 (C): H 8.643 8.643 8.060 0.583 RESID 88 (E): N 118.070 118.070 120.960 -2.890 RESID 88 (E): HA 3.948 3.948 4.035 -0.087 RESID 88 (E): CA 59.763 59.763 59.123 0.640 RESID 88 (E): CB 29.764 29.764 29.389 0.376 RESID 88 (E): H 8.045 8.045 7.818 0.227 RESID 89 (K): N 119.719 119.719 119.591 0.128 RESID 89 (K): HA 4.138 4.138 4.083 0.055 RESID 89 (K): CA 59.130 59.130 58.969 0.161 RESID 89 (K): CB 31.703 31.703 32.347 -0.644 RESID 89 (K): H 7.530 7.530 8.080 -0.550 RESID 90 (L): N 119.550 119.550 119.880 -0.330 RESID 90 (L): HA 3.965 3.965 4.066 -0.101 RESID 90 (L): CA 57.343 57.343 56.873 0.470 RESID 90 (L): CB 40.991 40.991 41.498 -0.507 RESID 90 (L): H 8.422 8.422 7.903 0.519 RESID 91 (K): N 119.180 119.180 119.803 -0.623 RESID 91 (K): HA 3.862 3.862 4.280 -0.418 RESID 91 (K): CA 58.605 58.605 59.062 -0.457 RESID 91 (K): CB 32.477 32.477 32.003 0.474 RESID 91 (K): H 8.218 8.218 7.621 0.597 RESID 92 (K): N 113.632 113.632 118.090 -4.458 RESID 92 (K): HA 4.053 4.053 4.189 -0.137 RESID 92 (K): CA 57.558 57.558 57.779 -0.221 RESID 92 (K): CB 31.934 31.934 32.044 -0.110 RESID 92 (K): H 6.984 6.984 7.687 -0.703 RESID 93 (L): N 119.104 119.104 118.280 0.824 RESID 93 (L): HA 4.290 4.290 4.384 -0.094 RESID 93 (L): CA 56.104 56.104 56.049 0.055 RESID 93 (L): CB 42.102 42.102 43.581 -1.478 RESID 93 (L): H 7.456 7.456 7.576 -0.120 RESID 94 (D): N 116.790 116.790 119.008 -2.218 RESID 94 (D): HA 4.556 4.556 4.776 -0.220 RESID 94 (D): CA 54.366 54.366 53.645 0.721 RESID 94 (D): CB 41.173 41.173 42.653 -1.480 RESID 94 (D): H 7.911 7.911 8.368 -0.457 RESID 95 (S): N 122.399 122.399 121.599 0.800 RESID 95 (S): HA 4.186 4.186 4.398 -0.212 RESID 95 (S): CA 61.472 61.472 60.097 1.375 RESID 95 (S): CB 62.568 62.568 63.409 -0.841 RESID 95 (S): H 8.894 8.894 8.791 0.103 RESID 96 (Q): N 120.800 120.800 123.123 -2.323 RESID 96 (Q): HA 3.862 3.862 4.128 -0.266 RESID 96 (Q): CA 58.151 58.151 58.043 0.108 RESID 96 (Q): CB 28.417 28.417 28.374 0.043 RESID 96 (Q): H 8.610 8.610 7.974 0.636 RESID 97 (I): N 117.387 117.387 120.190 -2.803 RESID 97 (I): HA 3.399 3.399 2.848 0.551 RESID 97 (I): CA 65.831 65.831 64.627 1.204 RESID 97 (I): CB 38.274 38.274 37.617 0.657 RESID 97 (I): H 7.470 7.470 7.959 -0.489 RESID 98 (C): N 113.485 113.485 113.962 -0.477 RESID 98 (C): HA 5.071 5.071 4.423 0.648 RESID 98 (C): CA 61.973 61.973 58.925 3.048 RESID 98 (C): CB 48.586 48.586 26.366 22.220 RESID 98 (C): H 7.410 7.410 7.694 -0.284 RESID 99 (E): N 119.123 119.123 119.545 -0.422 RESID 99 (E): HA 4.323 4.323 4.339 -0.016 RESID 99 (E): CA 56.726 56.726 55.846 0.880 RESID 99 (E): CB 29.979 29.979 28.896 1.083 RESID 99 (E): H 7.308 7.308 7.598 -0.290 RESID 100 (L): N 115.771 115.771 121.256 -5.485 RESID 100 (L): HA 4.297 4.297 4.095 0.202 RESID 100 (L): CA 55.682 55.682 56.344 -0.662 RESID 100 (L): CB 42.961 42.961 42.702 0.259 RESID 100 (L): H 6.496 6.496 7.368 -0.872 RESID 101 (K): N 125.672 125.672 112.008 13.664 RESID 101 (K): HA 4.594 4.594 4.109 0.485 RESID 101 (K): CA 55.350 55.350 56.919 -1.569 RESID 101 (K): CB 35.723 35.723 31.186 4.537 RESID 101 (K): H 8.575 8.575 7.741 0.834 RESID 102 (Y): N 120.395 120.395 122.173 -1.778 RESID 102 (Y): HA 4.382 4.382 4.388 -0.006 RESID 102 (Y): CA 60.024 60.024 60.612 -0.588 RESID 102 (Y): CB 38.328 38.328 39.036 -0.708 RESID 102 (Y): H 8.756 8.756 8.981 -0.225 RESID 103 (E): N 121.550 121.550 115.241 6.309 RESID 103 (E): HA 4.392 4.392 4.539 -0.147 RESID 103 (E): CA 56.327 56.327 56.038 0.289 RESID 103 (E): CB 30.302 30.302 30.122 0.180 RESID 103 (E): H 8.835 8.835 8.575 0.260 RESID 104 (K): N 122.957 122.957 119.841 3.116 RESID 104 (K): HA 4.461 4.461 4.275 0.186 RESID 104 (K): CA 56.274 56.274 57.843 -1.569 RESID 104 (K): CB 33.047 33.047 33.075 -0.028 RESID 104 (K): H 8.490 8.490 8.182 0.308 N HA C CA CB H RESID 3 (A): 4.327 -0.283 ----- 1.559 0.184 -0.300 RESID 4 (G): -2.275 ----- ----- -0.847 ----- -0.572 RESID 5 (G): -2.064 ----- ----- 0.547 ----- 0.151 RESID 6 (R): 5.450 0.380 ----- -1.637 2.179 0.277 RESID 7 (P): ----- 0.077 ----- 0.362 1.708 ----- RESID 8 (G): 3.846 ----- ----- 0.617 ----- 0.143 RESID 9 (A): 2.291 0.046 ----- -0.538 0.413 0.957 RESID 10 (D): 1.184 -0.043 ----- -0.195 -0.402 -0.404 RESID 11 (C): ----- 0.217 ----- -4.954 15.119 ----- RESID 12 (E): ----- 0.127 ----- 1.976 2.887 ----- RESID 13 (V): -2.464 -0.135 ----- -1.477 -0.436 -1.362 RESID 14 (C): ----- -0.250 ----- 0.436 15.155 ----- RESID 15 (K): ----- -0.122 ----- -1.851 0.567 ----- RESID 16 (E): ----- 0.121 ----- -0.227 -0.130 -0.268 RESID 17 (F): -1.161 -0.127 ----- 0.333 1.120 1.085 RESID 18 (L): -2.139 0.158 ----- -0.063 -0.523 -0.314 RESID 19 (N): -0.584 0.457 ----- 0.030 -0.542 0.356 RESID 20 (R): 2.776 -0.080 ----- 0.798 0.246 -0.092 RESID 21 (F): 1.527 0.177 ----- -1.625 -0.218 0.224 RESID 22 (Y): -0.048 -0.002 ----- -0.294 -0.074 0.548 RESID 23 (K): -1.478 -0.180 ----- 1.222 0.459 -0.386 RESID 24 (S): -1.561 0.088 ----- -0.531 -0.065 -0.604 RESID 25 (L): -3.254 -0.331 ----- -0.116 0.392 0.138 RESID 26 (I): -0.617 0.243 ----- -0.367 0.569 0.389 RESID 27 (D): 2.529 -0.018 ----- 0.397 -1.054 1.139 RESID 28 (R): -2.296 -0.045 ----- 0.182 0.941 -0.059 RESID 29 (G): 1.955 ----- ----- 1.104 ----- 0.386 RESID 30 (V): 1.380 -0.576 ----- 1.490 -0.110 -0.347 RESID 31 (N): 5.007 -0.022 ----- 0.850 0.469 0.517 RESID 32 (F): 3.611 -0.490 ----- 0.201 -3.393 0.341 RESID 33 (S): -2.436 0.128 ----- -0.816 1.483 -0.517 RESID 34 (L): -3.742 -0.256 ----- 1.461 0.001 -0.066 RESID 35 (D): -0.941 -0.148 ----- -0.517 -0.328 0.004 RESID 36 (T): -0.597 -0.224 ----- -0.243 0.025 0.318 RESID 37 (I): -0.780 -0.466 ----- 0.021 -0.374 -0.016 RESID 38 (E): -2.403 -0.242 ----- 1.141 0.382 0.304 RESID 39 (K): -2.763 -0.119 ----- 0.868 0.187 -0.098 RESID 40 (E): -1.753 -0.067 ----- -0.727 -0.999 0.177 RESID 41 (L): 4.824 -0.239 ----- -0.427 -1.345 0.586 RESID 42 (I): -0.353 -0.356 ----- 0.642 -0.269 0.149 RESID 43 (S): -1.854 0.067 ----- 0.047 -0.620 -0.490 RESID 44 (F): 1.800 0.067 ----- -0.586 1.262 0.362 RESID 45 (C): -5.153 0.010 ----- -3.741 16.872 -0.216 RESID 46 (L): 4.085 -0.115 ----- 1.035 0.021 0.156 RESID 47 (D): -0.164 0.318 ----- -2.035 -1.318 0.045 RESID 48 (T): -6.875 0.319 ----- -1.311 3.689 -0.377 RESID 49 (K): -1.109 0.190 ----- -0.749 3.130 -0.477 RESID 50 (G): -1.287 ----- ----- -1.082 ----- 0.156 RESID 51 (K): 5.042 -0.071 ----- -1.147 0.751 0.488 RESID 52 (E): -2.672 -0.687 ----- 0.294 -1.262 0.129 RESID 53 (N): -0.369 -0.340 ----- 1.069 0.776 -1.955 RESID 54 (R): -0.431 -0.749 ----- -0.018 -1.491 -0.511 RESID 55 (L): -3.077 -0.629 ----- 0.448 -1.672 -0.028 RESID 56 (C): -2.947 0.084 ----- 1.376 17.247 -0.058 RESID 57 (Y): 4.877 -0.027 ----- 0.577 -0.461 0.379 RESID 58 (Y): 4.889 0.011 ----- -1.869 -0.612 0.550 RESID 59 (L): -2.258 0.008 ----- -0.447 -0.077 0.469 RESID 60 (G): -2.292 ----- ----- 0.460 ----- -0.618 RESID 61 (A): -3.979 0.540 ----- -1.921 2.357 -0.367 RESID 62 (T): -0.266 0.008 ----- -0.271 -1.575 -0.429 RESID 63 (K): -1.566 -0.195 ----- 1.761 0.284 0.053 RESID 64 (D): -2.732 -0.084 ----- -0.923 -2.735 0.520 RESID 65 (A): -1.322 -0.601 ----- 1.452 0.596 -0.111 RESID 66 (A): -2.510 0.459 ----- 0.159 1.527 -0.560 RESID 67 (T): -3.517 0.518 ----- -4.287 1.166 -0.786 RESID 68 (K): -0.474 0.435 ----- -2.231 0.879 0.456 RESID 69 (I): ----- 0.513 ----- -1.813 -0.194 ----- RESID 70 (L): ----- 0.178 ----- 0.056 0.272 ----- RESID 71 (S): ----- 0.553 ----- -0.692 -0.129 ----- RESID 72 (E): ----- 0.126 ----- -2.201 -1.187 ----- RESID 73 (V): -4.502 0.335 ----- -2.390 2.710 -0.742 RESID 74 (T): ----- -0.136 ----- -0.591 -1.043 ----- RESID 75 (R): ----- 0.041 ----- 1.191 0.841 ----- RESID 76 (P): ----- 0.126 ----- 0.552 -0.595 ----- RESID 77 (M): -0.611 0.332 ----- 2.873 0.791 -0.619 RESID 78 (S): 1.808 0.027 ----- 1.893 -1.052 0.660 RESID 79 (V): -7.194 0.662 ----- 0.141 -4.460 -0.143 RESID 80 (H): -6.730 -0.463 ----- -0.082 -3.754 0.223 RESID 81 (M): -2.722 -0.313 ----- 2.296 -0.819 -0.355 RESID 82 (P): ----- 0.109 ----- -1.355 2.150 ----- RESID 83 (A): 4.699 0.025 ----- 0.495 1.005 0.825 RESID 84 (M): -1.617 -0.567 ----- 1.377 1.081 1.296 RESID 85 (K): -3.157 0.018 ----- -0.044 -0.678 -1.699 RESID 86 (I): -0.176 -0.124 ----- 1.441 -0.477 0.453 RESID 87 (C): -1.125 -0.025 ----- -1.140 16.949 0.583 RESID 88 (E): -2.890 -0.087 ----- 0.640 0.376 0.227 RESID 89 (K): 0.128 0.055 ----- 0.161 -0.644 -0.550 RESID 90 (L): -0.330 -0.101 ----- 0.470 -0.507 0.519 RESID 91 (K): -0.623 -0.418 ----- -0.457 0.474 0.597 RESID 92 (K): -4.458 -0.137 ----- -0.221 -0.110 -0.703 RESID 93 (L): 0.824 -0.094 ----- 0.055 -1.478 -0.120 RESID 94 (D): -2.218 -0.220 ----- 0.721 -1.480 -0.457 RESID 95 (S): 0.800 -0.212 ----- 1.375 -0.841 0.103 RESID 96 (Q): -2.323 -0.266 ----- 0.108 0.043 0.636 RESID 97 (I): -2.803 0.551 ----- 1.204 0.657 -0.489 RESID 98 (C): -0.477 0.648 ----- 3.048 22.220 -0.284 RESID 99 (E): -0.422 -0.016 ----- 0.880 1.083 -0.290 RESID 100 (L): -5.485 0.202 ----- -0.662 0.259 -0.872 RESID 101 (K): 13.664 0.485 ----- -1.569 4.537 0.834 RESID 102 (Y): -1.778 -0.006 ----- -0.588 -0.708 -0.225 RESID 103 (E): 6.309 -0.147 ----- 0.289 0.180 0.260 RESID 104 (K): 3.116 0.186 ----- -1.569 -0.028 0.308 DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 89 Average Difference: 0.454 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 107 Average Difference: -0.005 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 103 Average Difference: 0.073 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 4.541 ppm Count: 97 Average Difference: -1.114 +/- 4.425 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 90 Average Difference: 0.000 +/- 0.566 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 124.138 -2.548 RESID 2 (E): HA 4.294 4.294 4.426 -0.132 RESID 2 (E): CA 56.517 56.517 57.230 -0.713 RESID 2 (E): CB 30.151 30.151 31.539 -1.388 RESID 2 (E): H 8.621 8.621 8.659 -0.038 RESID 3 (A): N 125.815 125.815 125.000 0.815 RESID 3 (A): HA 4.366 4.366 4.748 -0.382 RESID 3 (A): CA 52.657 52.657 52.069 0.588 RESID 3 (A): CB 18.947 18.947 20.047 -1.100 RESID 3 (A): H 8.598 8.598 8.542 0.056 RESID 4 (G): N 108.386 108.386 111.310 -2.924 RESID 4 (G): CA 45.137 45.137 46.144 -1.007 RESID 4 (G): H 8.487 8.487 8.758 -0.271 RESID 5 (G): N 108.367 108.367 107.826 0.541 RESID 5 (G): CA 44.754 44.754 44.346 0.409 RESID 5 (G): H 8.274 8.274 7.733 0.541 RESID 6 (R): N 121.577 121.577 119.343 2.234 RESID 6 (R): HA 4.675 4.675 4.742 -0.067 RESID 6 (R): CA 53.881 53.881 53.647 0.234 RESID 6 (R): CB 30.135 30.135 30.255 -0.119 RESID 6 (R): H 8.297 8.297 8.401 -0.104 RESID 7 (P): HA 4.491 4.491 4.734 -0.242 RESID 7 (P): CA 63.353 63.353 62.005 1.348 RESID 7 (P): CB 32.047 32.047 30.719 1.328 RESID 8 (G): N 109.658 109.658 107.906 1.752 RESID 8 (G): CA 45.088 45.088 46.432 -1.344 RESID 8 (G): H 8.660 8.660 7.954 0.706 RESID 9 (A): N 123.995 123.995 119.452 4.543 RESID 9 (A): HA 4.440 4.440 4.443 -0.003 RESID 9 (A): CA 51.797 51.797 52.778 -0.980 RESID 9 (A): CB 19.279 19.279 19.101 0.178 RESID 9 (A): H 8.200 8.200 7.945 0.255 RESID 10 (D): N 119.834 119.834 117.769 2.065 RESID 10 (D): HA 4.657 4.657 4.659 -0.002 RESID 10 (D): CA 54.540 54.540 55.171 -0.631 RESID 10 (D): CB 41.506 41.506 42.240 -0.734 RESID 10 (D): H 8.290 8.290 8.409 -0.119 RESID 11 (C): HA 4.630 4.630 4.858 -0.228 RESID 11 (C): CA 54.758 54.758 56.378 -1.620 RESID 11 (C): CB 40.460 40.460 25.142 15.318 RESID 12 (E): HA 3.964 3.964 3.836 0.128 RESID 12 (E): CA 61.377 61.377 59.068 2.309 RESID 12 (E): CB 31.255 31.255 28.549 2.707 RESID 13 (V): N 117.224 117.224 119.906 -2.682 RESID 13 (V): HA 3.746 3.746 3.777 -0.031 RESID 13 (V): CA 65.046 65.046 66.346 -1.300 RESID 13 (V): CB 31.218 31.218 30.911 0.307 RESID 13 (V): H 7.040 7.040 8.293 -1.253 RESID 14 (C): HA 4.085 4.085 4.136 -0.051 RESID 14 (C): CA 61.445 61.445 61.778 -0.333 RESID 14 (C): CB 41.219 41.219 25.445 15.774 RESID 15 (K): HA 4.059 4.059 4.041 0.018 RESID 15 (K): CA 57.571 57.571 59.525 -1.954 RESID 15 (K): CB 32.250 32.250 31.983 0.268 RESID 16 (E): HA 4.331 4.331 4.211 0.120 RESID 16 (E): CA 59.174 59.174 59.275 -0.101 RESID 16 (E): CB 29.406 29.406 29.292 0.114 RESID 16 (E): H 8.098 8.098 7.837 0.261 RESID 17 (F): N 120.745 120.745 122.411 -1.666 RESID 17 (F): HA 4.315 4.315 4.380 -0.065 RESID 17 (F): CA 62.514 62.514 62.088 0.426 RESID 17 (F): CB 40.513 40.513 39.261 1.252 RESID 17 (F): H 9.126 9.126 8.021 1.105 RESID 18 (L): N 115.787 115.787 118.901 -3.114 RESID 18 (L): HA 4.143 4.143 3.847 0.296 RESID 18 (L): CA 57.877 57.877 58.200 -0.323 RESID 18 (L): CB 40.952 40.952 41.497 -0.545 RESID 18 (L): H 8.505 8.505 8.180 0.325 RESID 19 (N): N 117.635 117.635 117.645 -0.010 RESID 19 (N): HA 4.876 4.876 4.335 0.541 RESID 19 (N): CA 56.474 56.474 56.708 -0.234 RESID 19 (N): CB 38.328 38.328 38.887 -0.559 RESID 19 (N): H 8.405 8.405 8.418 -0.013 RESID 20 (R): N 122.851 122.851 118.980 3.871 RESID 20 (R): HA 4.117 4.117 4.038 0.079 RESID 20 (R): CA 60.289 60.289 59.350 0.939 RESID 20 (R): CB 30.455 30.455 30.175 0.280 RESID 20 (R): H 8.325 8.325 7.750 0.575 RESID 21 (F): N 121.774 121.774 121.717 0.057 RESID 21 (F): HA 3.280 3.280 3.101 0.179 RESID 21 (F): CA 59.011 59.011 60.544 -1.533 RESID 21 (F): CB 38.011 38.011 38.410 -0.399 RESID 21 (F): H 8.438 8.438 8.216 0.222 RESID 22 (Y): N 119.937 119.937 119.529 0.408 RESID 22 (Y): HA 3.789 3.789 3.806 -0.017 RESID 22 (Y): CA 61.652 61.652 61.803 -0.151 RESID 22 (Y): CB 38.274 38.274 38.459 -0.185 RESID 22 (Y): H 8.708 8.708 8.659 0.049 RESID 23 (K): N 116.431 116.431 117.546 -1.115 RESID 23 (K): HA 3.859 3.859 3.980 -0.121 RESID 23 (K): CA 59.143 59.143 57.595 1.548 RESID 23 (K): CB 32.217 32.217 31.861 0.356 RESID 23 (K): H 7.928 7.928 7.810 0.118 RESID 24 (S): N 113.888 113.888 116.244 -2.356 RESID 24 (S): HA 4.325 4.325 4.086 0.239 RESID 24 (S): CA 61.016 61.016 61.608 -0.592 RESID 24 (S): CB 62.837 62.837 62.671 0.166 RESID 24 (S): H 7.665 7.665 8.270 -0.605 RESID 25 (L): N 119.663 119.663 121.665 -2.002 RESID 25 (L): HA 3.679 3.679 3.998 -0.319 RESID 25 (L): CA 57.505 57.505 57.401 0.103 RESID 25 (L): CB 41.902 41.902 41.614 0.288 RESID 25 (L): H 7.573 7.573 7.966 -0.393 RESID 26 (I): N 119.781 119.781 119.030 0.751 RESID 26 (I): HA 3.856 3.856 3.767 0.089 RESID 26 (I): CA 63.549 63.549 62.070 1.479 RESID 26 (I): CB 37.305 37.305 36.721 0.584 RESID 26 (I): H 8.094 8.094 7.328 0.766 RESID 27 (D): N 122.421 122.421 121.303 1.118 RESID 27 (D): HA 4.376 4.376 4.354 0.022 RESID 27 (D): CA 57.020 57.020 56.784 0.236 RESID 27 (D): CB 40.080 40.080 41.058 -0.978 RESID 27 (D): H 9.091 9.091 8.121 0.970 RESID 28 (R): N 115.349 115.349 117.272 -1.923 RESID 28 (R): HA 4.305 4.305 4.256 0.049 RESID 28 (R): CA 56.498 56.498 56.784 -0.286 RESID 28 (R): CB 31.613 31.613 30.813 0.800 RESID 28 (R): H 7.587 7.587 8.158 -0.571 RESID 29 (G): N 109.999 109.999 107.179 2.820 RESID 29 (G): CA 46.661 46.661 45.326 1.335 RESID 29 (G): H 7.909 7.909 7.653 0.256 RESID 30 (V): N 118.740 118.740 115.747 2.993 RESID 30 (V): HA 3.759 3.759 4.357 -0.598 RESID 30 (V): CA 62.470 62.470 60.013 2.458 RESID 30 (V): CB 32.326 32.326 33.249 -0.923 RESID 30 (V): H 7.701 7.701 7.452 0.249 RESID 31 (N): N 123.250 123.250 116.738 6.512 RESID 31 (N): HA 4.713 4.713 4.275 0.438 RESID 31 (N): CA 53.488 53.488 53.615 -0.127 RESID 31 (N): CB 39.211 39.211 38.566 0.645 RESID 31 (N): H 8.498 8.498 8.180 0.318 RESID 32 (F): N 126.076 126.076 116.855 9.221 RESID 32 (F): HA 4.138 4.138 4.149 -0.011 RESID 32 (F): CA 58.647 58.647 61.130 -2.483 RESID 32 (F): CB 36.779 36.779 38.286 -1.507 RESID 32 (F): H 8.783 8.783 8.809 -0.026 RESID 33 (S): N 115.958 115.958 118.802 -2.844 RESID 33 (S): HA 4.736 4.736 4.382 0.354 RESID 33 (S): CA 56.745 56.745 59.094 -2.349 RESID 33 (S): CB 64.899 64.899 63.431 1.468 RESID 33 (S): H 7.699 7.699 8.106 -0.407 RESID 34 (L): N 124.359 124.359 128.932 -4.573 RESID 34 (L): HA 3.853 3.853 3.874 -0.021 RESID 34 (L): CA 59.671 59.671 58.340 1.331 RESID 34 (L): CB 41.546 41.546 41.434 0.112 RESID 34 (L): H 8.935 8.935 8.810 0.125 RESID 35 (D): N 115.345 115.345 117.592 -2.247 RESID 35 (D): HA 4.378 4.378 4.344 0.034 RESID 35 (D): CA 56.858 56.858 57.811 -0.953 RESID 35 (D): CB 40.160 40.160 40.581 -0.421 RESID 35 (D): H 8.575 8.575 8.601 -0.026 RESID 36 (T): N 116.789 116.789 117.109 -0.320 RESID 36 (T): HA 4.015 4.015 4.175 -0.160 RESID 36 (T): CA 66.069 66.069 66.384 -0.315 RESID 36 (T): CB 68.780 68.780 68.757 0.023 RESID 36 (T): H 7.593 7.593 7.255 0.338 RESID 37 (I): N 120.685 120.685 121.313 -0.628 RESID 37 (I): HA 3.369 3.369 3.708 -0.339 RESID 37 (I): CA 65.800 65.800 65.611 0.189 RESID 37 (I): CB 37.091 37.091 37.402 -0.311 RESID 37 (I): H 8.436 8.436 8.746 -0.310 RESID 38 (E): N 118.792 118.792 120.772 -1.980 RESID 38 (E): HA 3.678 3.678 3.914 -0.236 RESID 38 (E): CA 61.060 61.060 59.825 1.235 RESID 38 (E): CB 29.871 29.871 29.603 0.268 RESID 38 (E): H 8.122 8.122 8.131 -0.009 RESID 39 (K): N 116.986 116.986 119.890 -2.904 RESID 39 (K): HA 3.961 3.961 4.024 -0.063 RESID 39 (K): CA 59.746 59.746 59.048 0.697 RESID 39 (K): CB 32.310 32.310 32.279 0.031 RESID 39 (K): H 7.586 7.586 7.728 -0.142 RESID 40 (E): N 117.892 117.892 119.193 -1.301 RESID 40 (E): HA 4.205 4.205 4.252 -0.047 RESID 40 (E): CA 58.359 58.359 58.954 -0.595 RESID 40 (E): CB 28.579 28.579 29.721 -1.142 RESID 40 (E): H 8.690 8.690 8.310 0.380 RESID 41 (L): N 125.830 125.830 122.156 3.674 RESID 41 (L): HA 3.547 3.547 3.831 -0.284 RESID 41 (L): CA 57.828 57.828 58.033 -0.205 RESID 41 (L): CB 40.338 40.338 41.715 -1.377 RESID 41 (L): H 8.978 8.978 7.937 1.041 RESID 42 (I): N 119.900 119.900 120.146 -0.246 RESID 42 (I): HA 3.584 3.584 3.847 -0.263 RESID 42 (I): CA 65.832 65.832 64.249 1.583 RESID 42 (I): CB 37.790 37.790 37.670 0.120 RESID 42 (I): H 7.884 7.884 8.078 -0.194 RESID 43 (S): N 114.071 114.071 116.580 -2.509 RESID 43 (S): HA 4.277 4.277 4.166 0.111 RESID 43 (S): CA 61.598 61.598 61.736 -0.138 RESID 43 (S): CB 62.767 62.767 62.769 -0.002 RESID 43 (S): H 7.791 7.791 8.634 -0.843 RESID 44 (F): N 125.036 125.036 122.370 2.666 RESID 44 (F): HA 4.329 4.329 4.271 0.058 RESID 44 (F): CA 61.257 61.257 61.676 -0.419 RESID 44 (F): CB 40.631 40.631 39.415 1.216 RESID 44 (F): H 9.060 9.060 8.372 0.688 RESID 45 (C): N 112.824 112.824 119.465 -6.641 RESID 45 (C): HA 4.606 4.606 4.548 0.058 RESID 45 (C): CA 59.236 59.236 61.549 -2.313 RESID 45 (C): CB 42.623 42.623 26.355 16.267 RESID 45 (C): H 8.254 8.254 8.161 0.093 RESID 46 (L): N 123.875 123.875 118.784 5.091 RESID 46 (L): HA 4.175 4.175 4.231 -0.056 RESID 46 (L): CA 58.151 58.151 56.686 1.465 RESID 46 (L): CB 42.252 42.252 40.607 1.645 RESID 46 (L): H 7.776 7.776 8.624 -0.848 RESID 47 (D): N 116.880 116.880 117.227 -0.347 RESID 47 (D): HA 4.910 4.910 4.554 0.356 RESID 47 (D): CA 53.585 53.585 55.589 -2.003 RESID 47 (D): CB 40.375 40.375 41.721 -1.346 RESID 47 (D): H 7.852 7.852 7.637 0.215 RESID 48 (T): N 108.053 108.053 114.772 -6.719 RESID 48 (T): HA 4.461 4.461 4.288 0.173 RESID 48 (T): CA 60.844 60.844 61.949 -1.105 RESID 48 (T): CB 73.395 73.395 69.614 3.781 RESID 48 (T): H 7.139 7.139 7.347 -0.208 RESID 49 (K): N 118.308 118.308 119.392 -1.084 RESID 49 (K): HA 4.718 4.718 4.529 0.189 RESID 49 (K): CA 54.044 54.044 55.584 -1.540 RESID 49 (K): CB 36.570 36.570 33.648 2.922 RESID 49 (K): H 8.755 8.755 9.213 -0.458 RESID 50 (G): N 108.996 108.996 110.168 -1.172 RESID 50 (G): CA 46.843 46.843 47.618 -0.775 RESID 50 (G): H 8.866 8.866 8.647 0.219 RESID 51 (K): N 126.155 126.155 122.140 4.015 RESID 51 (K): HA 3.970 3.970 4.032 -0.062 RESID 51 (K): CA 58.110 58.110 59.044 -0.934 RESID 51 (K): CB 32.619 32.619 32.070 0.549 RESID 51 (K): H 9.254 9.254 8.727 0.527 RESID 52 (E): N 116.496 116.496 118.143 -1.647 RESID 52 (E): HA 3.523 3.523 4.058 -0.535 RESID 52 (E): CA 59.390 59.390 59.199 0.191 RESID 52 (E): CB 28.686 28.686 29.732 -1.046 RESID 52 (E): H 8.223 8.223 7.903 0.320 RESID 53 (N): N 119.000 119.000 119.441 -0.441 RESID 53 (N): HA 4.384 4.384 4.553 -0.169 RESID 53 (N): CA 56.978 56.978 55.687 1.291 RESID 53 (N): CB 39.446 39.446 38.553 0.893 RESID 53 (N): H 6.840 6.840 8.628 -1.788 RESID 54 (R): N 118.480 118.480 120.918 -2.438 RESID 54 (R): HA 3.769 3.769 4.358 -0.589 RESID 54 (R): CA 57.397 57.397 58.264 -0.867 RESID 54 (R): CB 28.740 28.740 29.795 -1.055 RESID 54 (R): H 7.456 7.456 8.509 -1.053 RESID 55 (L): N 118.688 118.688 120.871 -2.183 RESID 55 (L): HA 3.808 3.808 4.126 -0.318 RESID 55 (L): CA 58.459 58.459 58.042 0.417 RESID 55 (L): CB 40.120 40.120 41.826 -1.706 RESID 55 (L): H 7.843 7.843 7.858 -0.015 RESID 56 (C): N 115.905 115.905 116.978 -1.073 RESID 56 (C): HA 3.873 3.873 3.997 -0.124 RESID 56 (C): CA 63.037 63.037 61.717 1.320 RESID 56 (C): CB 41.905 41.905 25.261 16.644 RESID 56 (C): H 7.752 7.752 7.535 0.217 RESID 57 (Y): N 121.810 121.810 119.530 2.280 RESID 57 (Y): HA 4.143 4.143 4.028 0.115 RESID 57 (Y): CA 61.315 61.315 61.282 0.033 RESID 57 (Y): CB 37.054 37.054 37.304 -0.250 RESID 57 (Y): H 7.911 7.911 7.607 0.304 RESID 58 (Y): N 121.916 121.916 116.113 5.803 RESID 58 (Y): HA 4.375 4.375 4.380 -0.005 RESID 58 (Y): CA 59.009 59.009 60.337 -1.328 RESID 58 (Y): CB 38.024 38.024 38.410 -0.386 RESID 58 (Y): H 8.334 8.334 7.361 0.973 RESID 59 (L): N 114.461 114.461 116.743 -2.282 RESID 59 (L): HA 4.120 4.120 3.945 0.175 RESID 59 (L): CA 55.229 55.229 56.713 -1.484 RESID 59 (L): CB 42.045 42.045 42.264 -0.219 RESID 59 (L): H 8.079 8.079 8.360 -0.281 RESID 60 (G): N 102.559 102.559 103.462 -0.903 RESID 60 (G): CA 45.572 45.572 45.160 0.412 RESID 60 (G): H 7.562 7.562 7.804 -0.242 RESID 61 (A): N 120.327 120.327 124.913 -4.586 RESID 61 (A): HA 4.401 4.401 4.323 0.078 RESID 61 (A): CA 51.265 51.265 52.155 -0.890 RESID 61 (A): CB 20.337 20.337 17.450 2.887 RESID 61 (A): H 7.995 7.995 7.832 0.163 RESID 62 (T): N 106.895 106.895 114.370 -7.475 RESID 62 (T): HA 4.518 4.518 4.393 0.125 RESID 62 (T): CA 59.982 59.982 61.388 -1.406 RESID 62 (T): CB 70.540 70.540 71.744 -1.204 RESID 62 (T): H 7.156 7.156 7.955 -0.799 RESID 63 (K): N 121.251 121.251 126.645 -5.394 RESID 63 (K): HA 4.097 4.097 4.195 -0.098 RESID 63 (K): CA 58.272 58.272 57.093 1.179 RESID 63 (K): CB 32.155 32.155 31.715 0.440 RESID 63 (K): H 8.626 8.626 8.831 -0.205 RESID 64 (D): N 116.607 116.607 118.299 -1.692 RESID 64 (D): HA 4.557 4.557 4.722 -0.165 RESID 64 (D): CA 53.902 53.902 54.422 -0.520 RESID 64 (D): CB 40.106 40.106 42.639 -2.534 RESID 64 (D): H 8.441 8.441 8.158 0.283 RESID 65 (A): N 122.486 122.486 122.473 0.013 RESID 65 (A): HA 4.085 4.085 4.615 -0.530 RESID 65 (A): CA 52.549 52.549 50.704 1.845 RESID 65 (A): CB 19.557 19.557 20.717 -1.160 RESID 65 (A): H 7.368 7.368 7.593 -0.225 RESID 66 (A): N 124.171 124.171 122.603 1.568 RESID 66 (A): HA 4.444 4.444 4.373 0.071 RESID 66 (A): CA 52.471 52.471 52.483 -0.012 RESID 66 (A): CB 19.265 19.265 19.212 0.053 RESID 66 (A): H 8.300 8.300 8.483 -0.183 RESID 67 (T): N 111.638 111.638 117.852 -6.214 RESID 67 (T): HA 4.496 4.496 4.101 0.395 RESID 67 (T): CA 60.881 60.881 64.945 -4.064 RESID 67 (T): CB 70.199 70.199 69.091 1.108 RESID 67 (T): H 7.730 7.730 8.344 -0.614 RESID 68 (K): N 121.732 121.732 122.368 -0.636 RESID 68 (K): HA 4.536 4.536 4.144 0.392 RESID 68 (K): CA 56.562 56.562 58.868 -2.306 RESID 68 (K): CB 33.099 33.099 32.107 0.992 RESID 68 (K): H 8.502 8.502 8.257 0.245 RESID 69 (I): HA 4.339 4.339 3.812 0.527 RESID 69 (I): CA 61.706 61.706 63.579 -1.873 RESID 69 (I): CB 37.800 37.800 37.616 0.184 RESID 70 (L): HA 4.131 4.131 3.902 0.229 RESID 70 (L): CA 58.616 58.616 58.298 0.318 RESID 70 (L): CB 41.738 41.738 41.776 -0.038 RESID 71 (S): HA 4.817 4.817 4.323 0.494 RESID 71 (S): CA 60.667 60.667 61.297 -0.631 RESID 71 (S): CB 62.646 62.646 62.556 0.090 RESID 72 (E): HA 4.264 4.264 4.127 0.137 RESID 72 (E): CA 56.629 56.629 58.752 -2.123 RESID 72 (E): CB 28.247 28.247 29.243 -0.996 RESID 73 (V): N 114.786 114.786 118.482 -3.696 RESID 73 (V): HA 4.102 4.102 3.949 0.153 RESID 73 (V): CA 63.741 63.741 65.899 -2.158 RESID 73 (V): CB 33.265 33.265 32.635 0.630 RESID 73 (V): H 7.812 7.812 7.418 0.394 RESID 74 (T): HA 3.767 3.767 3.973 -0.206 RESID 74 (T): CA 65.584 65.584 66.336 -0.752 RESID 74 (T): CB 67.470 67.470 68.559 -1.089 RESID 75 (R): HA 4.246 4.246 4.157 0.089 RESID 75 (R): CA 61.383 61.383 59.953 1.430 RESID 75 (R): CB 28.620 28.620 27.520 1.100 RESID 76 (P): HA 4.485 4.485 4.315 0.170 RESID 76 (P): CA 65.697 65.697 65.468 0.229 RESID 76 (P): CB 30.895 30.895 31.371 -0.476 RESID 77 (M): N 117.583 117.583 116.483 1.100 RESID 77 (M): HA 4.684 4.684 4.354 0.330 RESID 77 (M): CA 59.347 59.347 56.233 3.114 RESID 77 (M): CB 32.996 32.996 31.834 1.162 RESID 77 (M): H 7.685 7.685 8.334 -0.649 RESID 78 (S): N 114.578 114.578 115.099 -0.521 RESID 78 (S): HA 4.226 4.226 4.202 0.024 RESID 78 (S): CA 61.922 61.922 60.445 1.477 RESID 78 (S): CB 62.406 62.406 63.363 -0.957 RESID 78 (S): H 8.285 8.285 7.462 0.823 RESID 79 (V): N 111.248 111.248 119.093 -7.845 RESID 79 (V): HA 4.751 4.751 4.263 0.488 RESID 79 (V): CA 60.126 60.126 59.375 0.751 RESID 79 (V): CB 30.346 30.346 35.517 -5.171 RESID 79 (V): H 7.004 7.004 7.452 -0.448 RESID 80 (H): N 116.703 116.703 124.410 -7.707 RESID 80 (H): HA 4.116 4.116 4.526 -0.410 RESID 80 (H): CA 56.826 56.826 57.426 -0.600 RESID 80 (H): CB 25.889 25.889 29.929 -4.040 RESID 80 (H): H 8.289 8.289 8.171 0.118 RESID 81 (M): N 120.978 120.978 123.275 -2.297 RESID 81 (M): HA 4.512 4.512 4.812 -0.300 RESID 81 (M): CA 55.007 55.007 52.542 2.465 RESID 81 (M): CB 33.265 33.265 34.685 -1.420 RESID 81 (M): H 8.006 8.006 8.974 -0.968 RESID 82 (P): HA 4.341 4.341 4.207 0.134 RESID 82 (P): CA 63.236 63.236 64.613 -1.377 RESID 82 (P): CB 32.663 32.663 30.665 1.998 RESID 83 (A): N 126.545 126.545 121.786 4.759 RESID 83 (A): HA 3.946 3.946 3.913 0.033 RESID 83 (A): CA 55.973 55.973 54.906 1.067 RESID 83 (A): CB 19.475 19.475 18.211 1.264 RESID 83 (A): H 9.196 9.196 7.932 1.264 RESID 84 (M): N 114.734 114.734 118.094 -3.360 RESID 84 (M): HA 4.024 4.024 4.394 -0.370 RESID 84 (M): CA 58.812 58.812 57.924 0.888 RESID 84 (M): CB 32.242 32.242 31.672 0.570 RESID 84 (M): H 9.289 9.289 8.061 1.228 RESID 85 (K): N 116.490 116.490 117.520 -1.030 RESID 85 (K): HA 4.174 4.174 4.476 -0.302 RESID 85 (K): CA 58.116 58.116 58.027 0.089 RESID 85 (K): CB 31.793 31.793 32.678 -0.886 RESID 85 (K): H 6.997 6.997 8.362 -1.365 RESID 86 (I): N 120.561 120.561 120.114 0.447 RESID 86 (I): HA 3.615 3.615 3.696 -0.081 RESID 86 (I): CA 66.278 66.278 64.532 1.746 RESID 86 (I): CB 37.520 37.520 37.818 -0.298 RESID 86 (I): H 7.875 7.875 7.561 0.314 RESID 87 (C): N 117.323 117.323 119.346 -2.023 RESID 87 (C): HA 4.076 4.076 4.083 -0.007 RESID 87 (C): CA 61.060 61.060 62.253 -1.193 RESID 87 (C): CB 42.733 42.733 25.994 16.739 RESID 87 (C): H 8.643 8.643 7.975 0.668 RESID 88 (E): N 118.070 118.070 119.460 -1.390 RESID 88 (E): HA 3.948 3.948 4.020 -0.072 RESID 88 (E): CA 59.763 59.763 58.737 1.026 RESID 88 (E): CB 29.764 29.764 29.453 0.311 RESID 88 (E): H 8.045 8.045 7.610 0.435 RESID 89 (K): N 119.719 119.719 119.365 0.354 RESID 89 (K): HA 4.138 4.138 4.080 0.058 RESID 89 (K): CA 59.130 59.130 59.171 -0.041 RESID 89 (K): CB 31.703 31.703 32.435 -0.732 RESID 89 (K): H 7.530 7.530 7.677 -0.147 RESID 90 (L): N 119.550 119.550 118.760 0.790 RESID 90 (L): HA 3.965 3.965 4.118 -0.153 RESID 90 (L): CA 57.343 57.343 57.090 0.253 RESID 90 (L): CB 40.991 40.991 41.344 -0.353 RESID 90 (L): H 8.422 8.422 7.866 0.556 RESID 91 (K): N 119.180 119.180 118.212 0.968 RESID 91 (K): HA 3.862 3.862 4.314 -0.452 RESID 91 (K): CA 58.605 58.605 57.758 0.847 RESID 91 (K): CB 32.477 32.477 31.955 0.522 RESID 91 (K): H 8.218 8.218 7.384 0.834 RESID 92 (K): N 113.632 113.632 118.071 -4.439 RESID 92 (K): HA 4.053 4.053 4.137 -0.084 RESID 92 (K): CA 57.558 57.558 58.177 -0.619 RESID 92 (K): CB 31.934 31.934 32.633 -0.699 RESID 92 (K): H 6.984 6.984 7.441 -0.457 RESID 93 (L): N 119.104 119.104 119.654 -0.550 RESID 93 (L): HA 4.290 4.290 4.289 0.001 RESID 93 (L): CA 56.104 56.104 56.687 -0.583 RESID 93 (L): CB 42.102 42.102 43.034 -0.932 RESID 93 (L): H 7.456 7.456 7.449 0.007 RESID 94 (D): N 116.790 116.790 115.793 0.997 RESID 94 (D): HA 4.556 4.556 4.810 -0.254 RESID 94 (D): CA 54.366 54.366 53.756 0.610 RESID 94 (D): CB 41.173 41.173 43.598 -2.425 RESID 94 (D): H 7.911 7.911 8.397 -0.486 RESID 95 (S): N 122.399 122.399 120.102 2.297 RESID 95 (S): HA 4.186 4.186 4.282 -0.096 RESID 95 (S): CA 61.472 61.472 60.874 0.598 RESID 95 (S): CB 62.568 62.568 63.524 -0.956 RESID 95 (S): H 8.894 8.894 8.738 0.156 RESID 96 (Q): N 120.800 120.800 121.671 -0.871 RESID 96 (Q): HA 3.862 3.862 4.013 -0.151 RESID 96 (Q): CA 58.151 58.151 57.612 0.539 RESID 96 (Q): CB 28.417 28.417 27.969 0.448 RESID 96 (Q): H 8.610 8.610 7.869 0.741 RESID 97 (I): N 117.387 117.387 118.777 -1.390 RESID 97 (I): HA 3.399 3.399 3.467 -0.068 RESID 97 (I): CA 65.831 65.831 64.680 1.151 RESID 97 (I): CB 38.274 38.274 37.946 0.328 RESID 97 (I): H 7.470 7.470 7.675 -0.205 RESID 98 (C): N 113.485 113.485 114.307 -0.822 RESID 98 (C): HA 5.071 5.071 4.519 0.552 RESID 98 (C): CA 61.973 61.973 58.416 3.557 RESID 98 (C): CB 48.586 48.586 27.543 21.043 RESID 98 (C): H 7.410 7.410 7.711 -0.301 RESID 99 (E): N 119.123 119.123 121.314 -2.191 RESID 99 (E): HA 4.323 4.323 4.299 0.024 RESID 99 (E): CA 56.726 56.726 56.365 0.360 RESID 99 (E): CB 29.979 29.979 28.527 1.452 RESID 99 (E): H 7.308 7.308 7.451 -0.143 RESID 100 (L): N 115.771 115.771 119.837 -4.066 RESID 100 (L): HA 4.297 4.297 3.954 0.343 RESID 100 (L): CA 55.682 55.682 56.653 -0.971 RESID 100 (L): CB 42.961 42.961 42.063 0.898 RESID 100 (L): H 6.496 6.496 7.336 -0.840 RESID 101 (K): N 125.672 125.672 112.751 12.921 RESID 101 (K): HA 4.594 4.594 3.939 0.655 RESID 101 (K): CA 55.350 55.350 56.477 -1.127 RESID 101 (K): CB 35.723 35.723 31.244 4.479 RESID 101 (K): H 8.575 8.575 7.378 1.197 RESID 102 (Y): N 120.395 120.395 122.279 -1.884 RESID 102 (Y): HA 4.382 4.382 4.441 -0.059 RESID 102 (Y): CA 60.024 60.024 58.251 1.773 RESID 102 (Y): CB 38.328 38.328 36.954 1.374 RESID 102 (Y): H 8.756 8.756 8.878 -0.122 RESID 103 (E): N 121.550 121.550 119.234 2.316 RESID 103 (E): HA 4.392 4.392 4.068 0.324 RESID 103 (E): CA 56.327 56.327 57.055 -0.728 RESID 103 (E): CB 30.302 30.302 28.547 1.755 RESID 103 (E): H 8.835 8.835 8.163 0.672 RESID 104 (K): N 122.957 122.957 125.837 -2.880 RESID 104 (K): HA 4.461 4.461 4.338 0.123 RESID 104 (K): CA 56.274 56.274 56.808 -0.534 RESID 104 (K): CB 33.047 33.047 31.676 1.371 RESID 104 (K): H 8.490 8.490 8.504 -0.014 N HA C CA CB H RESID 3 (A): 0.815 -0.382 ----- 0.588 -1.100 0.056 RESID 4 (G): -2.924 ----- ----- -1.007 ----- -0.271 RESID 5 (G): 0.541 ----- ----- 0.409 ----- 0.541 RESID 6 (R): 2.234 -0.067 ----- 0.234 -0.119 -0.104 RESID 7 (P): ----- -0.242 ----- 1.348 1.328 ----- RESID 8 (G): 1.752 ----- ----- -1.344 ----- 0.706 RESID 9 (A): 4.543 -0.003 ----- -0.980 0.178 0.255 RESID 10 (D): 2.065 -0.002 ----- -0.631 -0.734 -0.119 RESID 11 (C): ----- -0.228 ----- -1.620 15.318 ----- RESID 12 (E): ----- 0.128 ----- 2.309 2.707 ----- RESID 13 (V): -2.682 -0.031 ----- -1.300 0.307 -1.253 RESID 14 (C): ----- -0.051 ----- -0.333 15.774 ----- RESID 15 (K): ----- 0.018 ----- -1.954 0.268 ----- RESID 16 (E): ----- 0.120 ----- -0.101 0.114 0.261 RESID 17 (F): -1.666 -0.065 ----- 0.426 1.252 1.105 RESID 18 (L): -3.114 0.296 ----- -0.323 -0.545 0.325 RESID 19 (N): -0.010 0.541 ----- -0.234 -0.559 -0.013 RESID 20 (R): 3.871 0.079 ----- 0.939 0.280 0.575 RESID 21 (F): 0.057 0.179 ----- -1.533 -0.399 0.222 RESID 22 (Y): 0.408 -0.017 ----- -0.151 -0.185 0.049 RESID 23 (K): -1.115 -0.121 ----- 1.548 0.356 0.118 RESID 24 (S): -2.356 0.239 ----- -0.592 0.166 -0.605 RESID 25 (L): -2.002 -0.319 ----- 0.103 0.288 -0.393 RESID 26 (I): 0.751 0.089 ----- 1.479 0.584 0.766 RESID 27 (D): 1.118 0.022 ----- 0.236 -0.978 0.970 RESID 28 (R): -1.923 0.049 ----- -0.286 0.800 -0.571 RESID 29 (G): 2.820 ----- ----- 1.335 ----- 0.256 RESID 30 (V): 2.993 -0.598 ----- 2.458 -0.923 0.249 RESID 31 (N): 6.512 0.438 ----- -0.127 0.645 0.318 RESID 32 (F): 9.221 -0.011 ----- -2.483 -1.507 -0.026 RESID 33 (S): -2.844 0.354 ----- -2.349 1.468 -0.407 RESID 34 (L): -4.573 -0.021 ----- 1.331 0.112 0.125 RESID 35 (D): -2.247 0.034 ----- -0.953 -0.421 -0.026 RESID 36 (T): -0.320 -0.160 ----- -0.315 0.023 0.338 RESID 37 (I): -0.628 -0.339 ----- 0.189 -0.311 -0.310 RESID 38 (E): -1.980 -0.236 ----- 1.235 0.268 -0.009 RESID 39 (K): -2.904 -0.063 ----- 0.697 0.031 -0.142 RESID 40 (E): -1.301 -0.047 ----- -0.595 -1.142 0.380 RESID 41 (L): 3.674 -0.284 ----- -0.205 -1.377 1.041 RESID 42 (I): -0.246 -0.263 ----- 1.583 0.120 -0.194 RESID 43 (S): -2.509 0.111 ----- -0.138 -0.002 -0.843 RESID 44 (F): 2.666 0.058 ----- -0.419 1.216 0.688 RESID 45 (C): -6.641 0.058 ----- -2.313 16.267 0.093 RESID 46 (L): 5.091 -0.056 ----- 1.465 1.645 -0.848 RESID 47 (D): -0.347 0.356 ----- -2.003 -1.346 0.215 RESID 48 (T): -6.719 0.173 ----- -1.105 3.781 -0.208 RESID 49 (K): -1.084 0.189 ----- -1.540 2.922 -0.458 RESID 50 (G): -1.172 ----- ----- -0.775 ----- 0.219 RESID 51 (K): 4.015 -0.062 ----- -0.934 0.549 0.527 RESID 52 (E): -1.647 -0.535 ----- 0.191 -1.046 0.320 RESID 53 (N): -0.441 -0.169 ----- 1.291 0.893 -1.788 RESID 54 (R): -2.438 -0.589 ----- -0.867 -1.055 -1.053 RESID 55 (L): -2.183 -0.318 ----- 0.417 -1.706 -0.015 RESID 56 (C): -1.073 -0.124 ----- 1.320 16.644 0.217 RESID 57 (Y): 2.280 0.115 ----- 0.033 -0.250 0.304 RESID 58 (Y): 5.803 -0.005 ----- -1.328 -0.386 0.973 RESID 59 (L): -2.282 0.175 ----- -1.484 -0.219 -0.281 RESID 60 (G): -0.903 ----- ----- 0.412 ----- -0.242 RESID 61 (A): -4.586 0.078 ----- -0.890 2.887 0.163 RESID 62 (T): -7.475 0.125 ----- -1.406 -1.204 -0.799 RESID 63 (K): -5.394 -0.098 ----- 1.179 0.440 -0.205 RESID 64 (D): -1.692 -0.165 ----- -0.520 -2.534 0.283 RESID 65 (A): 0.013 -0.530 ----- 1.845 -1.160 -0.225 RESID 66 (A): 1.568 0.071 ----- -0.012 0.053 -0.183 RESID 67 (T): -6.214 0.395 ----- -4.064 1.108 -0.614 RESID 68 (K): -0.636 0.392 ----- -2.306 0.992 0.245 RESID 69 (I): ----- 0.527 ----- -1.873 0.184 ----- RESID 70 (L): ----- 0.229 ----- 0.318 -0.038 ----- RESID 71 (S): ----- 0.494 ----- -0.631 0.090 ----- RESID 72 (E): ----- 0.137 ----- -2.123 -0.996 ----- RESID 73 (V): -3.696 0.153 ----- -2.158 0.630 0.394 RESID 74 (T): ----- -0.206 ----- -0.752 -1.089 ----- RESID 75 (R): ----- 0.089 ----- 1.430 1.100 ----- RESID 76 (P): ----- 0.170 ----- 0.229 -0.476 ----- RESID 77 (M): 1.100 0.330 ----- 3.114 1.162 -0.649 RESID 78 (S): -0.521 0.024 ----- 1.477 -0.957 0.823 RESID 79 (V): -7.845 0.488 ----- 0.751 -5.171 -0.448 RESID 80 (H): -7.707 -0.410 ----- -0.600 -4.040 0.118 RESID 81 (M): -2.297 -0.300 ----- 2.465 -1.420 -0.968 RESID 82 (P): ----- 0.134 ----- -1.377 1.998 ----- RESID 83 (A): 4.759 0.033 ----- 1.067 1.264 1.264 RESID 84 (M): -3.360 -0.370 ----- 0.888 0.570 1.228 RESID 85 (K): -1.030 -0.302 ----- 0.089 -0.886 -1.365 RESID 86 (I): 0.447 -0.081 ----- 1.746 -0.298 0.314 RESID 87 (C): -2.023 -0.007 ----- -1.193 16.739 0.668 RESID 88 (E): -1.390 -0.072 ----- 1.026 0.311 0.435 RESID 89 (K): 0.354 0.058 ----- -0.041 -0.732 -0.147 RESID 90 (L): 0.790 -0.153 ----- 0.253 -0.353 0.556 RESID 91 (K): 0.968 -0.452 ----- 0.847 0.522 0.834 RESID 92 (K): -4.439 -0.084 ----- -0.619 -0.699 -0.457 RESID 93 (L): -0.550 0.001 ----- -0.583 -0.932 0.007 RESID 94 (D): 0.997 -0.254 ----- 0.610 -2.425 -0.486 RESID 95 (S): 2.297 -0.096 ----- 0.598 -0.956 0.156 RESID 96 (Q): -0.871 -0.151 ----- 0.539 0.448 0.741 RESID 97 (I): -1.390 -0.068 ----- 1.151 0.328 -0.205 RESID 98 (C): -0.822 0.552 ----- 3.557 21.043 -0.301 RESID 99 (E): -2.191 0.024 ----- 0.360 1.452 -0.143 RESID 100 (L): -4.066 0.343 ----- -0.971 0.898 -0.840 RESID 101 (K): 12.921 0.655 ----- -1.127 4.479 1.197 RESID 102 (Y): -1.884 -0.059 ----- 1.773 1.374 -0.122 RESID 103 (E): 2.316 0.324 ----- -0.728 1.755 0.672 RESID 104 (K): -2.880 0.123 ----- -0.534 1.371 -0.014 DATA CS_STAT_INFO N RMS: 3.489 ppm Count: 89 Average Difference: 0.562 +/- 3.463 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 107 Average Difference: -0.023 +/- 0.261 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: 1.316 ppm Count: 103 Average Difference: 0.065 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 4.458 ppm Count: 97 Average Difference: -1.087 +/- 4.346 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 90 Average Difference: -0.044 +/- 0.588 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 119.229 2.361 RESID 2 (E): HA 4.294 4.294 4.261 0.033 RESID 2 (E): CA 56.517 56.517 57.142 -0.625 RESID 2 (E): CB 30.151 30.151 29.853 0.298 RESID 2 (E): H 8.621 8.621 8.577 0.044 RESID 3 (A): N 125.815 125.815 126.365 -0.550 RESID 3 (A): HA 4.366 4.366 4.592 -0.226 RESID 3 (A): CA 52.657 52.657 52.251 0.406 RESID 3 (A): CB 18.947 18.947 20.165 -1.218 RESID 3 (A): H 8.598 8.598 8.624 -0.026 RESID 4 (G): N 108.386 108.386 106.052 2.334 RESID 4 (G): CA 45.137 45.137 44.657 0.480 RESID 4 (G): H 8.487 8.487 7.664 0.823 RESID 5 (G): N 108.367 108.367 113.600 -5.233 RESID 5 (G): CA 44.754 44.754 44.786 -0.032 RESID 5 (G): H 8.274 8.274 9.484 -1.210 RESID 6 (R): N 121.577 121.577 116.176 5.401 RESID 6 (R): HA 4.675 4.675 4.052 0.623 RESID 6 (R): CA 53.881 53.881 55.588 -1.707 RESID 6 (R): CB 30.135 30.135 27.456 2.679 RESID 6 (R): H 8.297 8.297 8.034 0.263 RESID 7 (P): HA 4.491 4.491 4.591 -0.100 RESID 7 (P): CA 63.353 63.353 62.392 0.961 RESID 7 (P): CB 32.047 32.047 30.393 1.654 RESID 8 (G): N 109.658 109.658 106.861 2.797 RESID 8 (G): CA 45.088 45.088 44.981 0.107 RESID 8 (G): H 8.660 8.660 8.316 0.344 RESID 9 (A): N 123.995 123.995 120.924 3.071 RESID 9 (A): HA 4.440 4.440 4.382 0.058 RESID 9 (A): CA 51.797 51.797 52.530 -0.733 RESID 9 (A): CB 19.279 19.279 18.911 0.368 RESID 9 (A): H 8.200 8.200 7.440 0.760 RESID 10 (D): N 119.834 119.834 118.748 1.086 RESID 10 (D): HA 4.657 4.657 4.681 -0.024 RESID 10 (D): CA 54.540 54.540 54.662 -0.122 RESID 10 (D): CB 41.506 41.506 41.764 -0.258 RESID 10 (D): H 8.290 8.290 8.637 -0.347 RESID 11 (C): HA 4.630 4.630 4.701 -0.071 RESID 11 (C): CA 54.758 54.758 59.296 -4.538 RESID 11 (C): CB 40.460 40.460 25.837 14.623 RESID 12 (E): HA 3.964 3.964 3.776 0.188 RESID 12 (E): CA 61.377 61.377 58.872 2.505 RESID 12 (E): CB 31.255 31.255 28.185 3.070 RESID 13 (V): N 117.224 117.224 119.760 -2.536 RESID 13 (V): HA 3.746 3.746 3.376 0.370 RESID 13 (V): CA 65.046 65.046 66.355 -1.309 RESID 13 (V): CB 31.218 31.218 31.582 -0.364 RESID 13 (V): H 7.040 7.040 7.973 -0.933 RESID 14 (C): HA 4.085 4.085 4.228 -0.143 RESID 14 (C): CA 61.445 61.445 61.949 -0.504 RESID 14 (C): CB 41.219 41.219 26.049 15.170 RESID 15 (K): HA 4.059 4.059 4.055 0.004 RESID 15 (K): CA 57.571 57.571 59.972 -2.401 RESID 15 (K): CB 32.250 32.250 31.754 0.496 RESID 16 (E): HA 4.331 4.331 4.080 0.251 RESID 16 (E): CA 59.174 59.174 59.459 -0.285 RESID 16 (E): CB 29.406 29.406 29.396 0.010 RESID 16 (E): H 8.098 8.098 8.347 -0.249 RESID 17 (F): N 120.745 120.745 121.189 -0.444 RESID 17 (F): HA 4.315 4.315 4.328 -0.013 RESID 17 (F): CA 62.514 62.514 61.872 0.642 RESID 17 (F): CB 40.513 40.513 39.255 1.258 RESID 17 (F): H 9.126 9.126 7.850 1.276 RESID 18 (L): N 115.787 115.787 119.543 -3.756 RESID 18 (L): HA 4.143 4.143 3.796 0.347 RESID 18 (L): CA 57.877 57.877 58.591 -0.714 RESID 18 (L): CB 40.952 40.952 41.475 -0.523 RESID 18 (L): H 8.505 8.505 8.631 -0.126 RESID 19 (N): N 117.635 117.635 116.522 1.113 RESID 19 (N): HA 4.876 4.876 4.399 0.477 RESID 19 (N): CA 56.474 56.474 56.587 -0.113 RESID 19 (N): CB 38.328 38.328 38.812 -0.484 RESID 19 (N): H 8.405 8.405 8.154 0.251 RESID 20 (R): N 122.851 122.851 119.772 3.079 RESID 20 (R): HA 4.117 4.117 4.056 0.061 RESID 20 (R): CA 60.289 60.289 59.853 0.436 RESID 20 (R): CB 30.455 30.455 30.197 0.258 RESID 20 (R): H 8.325 8.325 7.811 0.514 RESID 21 (F): N 121.774 121.774 121.593 0.181 RESID 21 (F): HA 3.280 3.280 3.242 0.038 RESID 21 (F): CA 59.011 59.011 60.650 -1.639 RESID 21 (F): CB 38.011 38.011 38.166 -0.154 RESID 21 (F): H 8.438 8.438 8.347 0.091 RESID 22 (Y): N 119.937 119.937 120.283 -0.346 RESID 22 (Y): HA 3.789 3.789 3.912 -0.123 RESID 22 (Y): CA 61.652 61.652 61.414 0.238 RESID 22 (Y): CB 38.274 38.274 38.620 -0.346 RESID 22 (Y): H 8.708 8.708 8.703 0.005 RESID 23 (K): N 116.431 116.431 116.510 -0.079 RESID 23 (K): HA 3.859 3.859 4.032 -0.173 RESID 23 (K): CA 59.143 59.143 57.052 2.091 RESID 23 (K): CB 32.217 32.217 32.011 0.206 RESID 23 (K): H 7.928 7.928 8.095 -0.167 RESID 24 (S): N 113.888 113.888 117.608 -3.720 RESID 24 (S): HA 4.325 4.325 4.200 0.125 RESID 24 (S): CA 61.016 61.016 62.175 -1.159 RESID 24 (S): CB 62.837 62.837 62.727 0.110 RESID 24 (S): H 7.665 7.665 8.182 -0.517 RESID 25 (L): N 119.663 119.663 120.863 -1.200 RESID 25 (L): HA 3.679 3.679 3.963 -0.284 RESID 25 (L): CA 57.505 57.505 57.189 0.316 RESID 25 (L): CB 41.902 41.902 41.105 0.797 RESID 25 (L): H 7.573 7.573 7.804 -0.231 RESID 26 (I): N 119.781 119.781 119.754 0.027 RESID 26 (I): HA 3.856 3.856 3.715 0.141 RESID 26 (I): CA 63.549 63.549 62.694 0.855 RESID 26 (I): CB 37.305 37.305 36.778 0.527 RESID 26 (I): H 8.094 8.094 7.404 0.690 RESID 27 (D): N 122.421 122.421 120.864 1.557 RESID 27 (D): HA 4.376 4.376 4.360 0.016 RESID 27 (D): CA 57.020 57.020 56.800 0.220 RESID 27 (D): CB 40.080 40.080 41.147 -1.067 RESID 27 (D): H 9.091 9.091 8.073 1.018 RESID 28 (R): N 115.349 115.349 117.861 -2.512 RESID 28 (R): HA 4.305 4.305 4.376 -0.071 RESID 28 (R): CA 56.498 56.498 56.532 -0.034 RESID 28 (R): CB 31.613 31.613 30.668 0.945 RESID 28 (R): H 7.587 7.587 8.234 -0.647 RESID 29 (G): N 109.999 109.999 107.265 2.734 RESID 29 (G): CA 46.661 46.661 45.147 1.514 RESID 29 (G): H 7.909 7.909 7.606 0.303 RESID 30 (V): N 118.740 118.740 120.095 -1.355 RESID 30 (V): HA 3.759 3.759 4.390 -0.631 RESID 30 (V): CA 62.470 62.470 60.818 1.652 RESID 30 (V): CB 32.326 32.326 32.237 0.089 RESID 30 (V): H 7.701 7.701 7.864 -0.163 RESID 31 (N): N 123.250 123.250 123.431 -0.181 RESID 31 (N): HA 4.713 4.713 4.695 0.018 RESID 31 (N): CA 53.488 53.488 52.443 1.045 RESID 31 (N): CB 39.211 39.211 40.256 -1.045 RESID 31 (N): H 8.498 8.498 7.970 0.528 RESID 32 (F): N 126.076 126.076 118.393 7.683 RESID 32 (F): HA 4.138 4.138 4.101 0.037 RESID 32 (F): CA 58.647 58.647 60.767 -2.119 RESID 32 (F): CB 36.779 36.779 38.406 -1.627 RESID 32 (F): H 8.783 8.783 8.913 -0.130 RESID 33 (S): N 115.958 115.958 118.715 -2.757 RESID 33 (S): HA 4.736 4.736 4.408 0.328 RESID 33 (S): CA 56.745 56.745 59.101 -2.356 RESID 33 (S): CB 64.899 64.899 63.771 1.128 RESID 33 (S): H 7.699 7.699 8.082 -0.383 RESID 34 (L): N 124.359 124.359 127.876 -3.517 RESID 34 (L): HA 3.853 3.853 3.959 -0.106 RESID 34 (L): CA 59.671 59.671 58.462 1.209 RESID 34 (L): CB 41.546 41.546 41.194 0.352 RESID 34 (L): H 8.935 8.935 8.768 0.167 RESID 35 (D): N 115.345 115.345 117.295 -1.950 RESID 35 (D): HA 4.378 4.378 4.515 -0.137 RESID 35 (D): CA 56.858 56.858 57.432 -0.574 RESID 35 (D): CB 40.160 40.160 40.280 -0.120 RESID 35 (D): H 8.575 8.575 8.598 -0.023 RESID 36 (T): N 116.789 116.789 117.287 -0.498 RESID 36 (T): HA 4.015 4.015 4.183 -0.168 RESID 36 (T): CA 66.069 66.069 66.594 -0.525 RESID 36 (T): CB 68.780 68.780 68.859 -0.079 RESID 36 (T): H 7.593 7.593 7.216 0.377 RESID 37 (I): N 120.685 120.685 120.544 0.141 RESID 37 (I): HA 3.369 3.369 3.881 -0.512 RESID 37 (I): CA 65.800 65.800 63.208 2.592 RESID 37 (I): CB 37.091 37.091 36.005 1.085 RESID 37 (I): H 8.436 8.436 8.734 -0.298 RESID 38 (E): N 118.792 118.792 121.392 -2.600 RESID 38 (E): HA 3.678 3.678 3.893 -0.215 RESID 38 (E): CA 61.060 61.060 60.024 1.036 RESID 38 (E): CB 29.871 29.871 29.436 0.435 RESID 38 (E): H 8.122 8.122 7.830 0.292 RESID 39 (K): N 116.986 116.986 119.695 -2.709 RESID 39 (K): HA 3.961 3.961 4.028 -0.067 RESID 39 (K): CA 59.746 59.746 59.256 0.490 RESID 39 (K): CB 32.310 32.310 32.074 0.236 RESID 39 (K): H 7.586 7.586 8.013 -0.427 RESID 40 (E): N 117.892 117.892 119.236 -1.344 RESID 40 (E): HA 4.205 4.205 4.404 -0.199 RESID 40 (E): CA 58.359 58.359 58.228 0.131 RESID 40 (E): CB 28.579 28.579 29.580 -1.001 RESID 40 (E): H 8.690 8.690 8.265 0.425 RESID 41 (L): N 125.830 125.830 121.873 3.957 RESID 41 (L): HA 3.547 3.547 3.701 -0.154 RESID 41 (L): CA 57.828 57.828 58.215 -0.387 RESID 41 (L): CB 40.338 40.338 41.725 -1.387 RESID 41 (L): H 8.978 8.978 8.587 0.391 RESID 42 (I): N 119.900 119.900 119.386 0.514 RESID 42 (I): HA 3.584 3.584 3.559 0.025 RESID 42 (I): CA 65.832 65.832 65.377 0.455 RESID 42 (I): CB 37.790 37.790 37.762 0.028 RESID 42 (I): H 7.884 7.884 8.081 -0.197 RESID 43 (S): N 114.071 114.071 115.591 -1.520 RESID 43 (S): HA 4.277 4.277 4.212 0.065 RESID 43 (S): CA 61.598 61.598 62.114 -0.516 RESID 43 (S): CB 62.767 62.767 63.219 -0.452 RESID 43 (S): H 7.791 7.791 7.990 -0.199 RESID 44 (F): N 125.036 125.036 122.461 2.575 RESID 44 (F): HA 4.329 4.329 4.434 -0.105 RESID 44 (F): CA 61.257 61.257 61.301 -0.044 RESID 44 (F): CB 40.631 40.631 39.636 0.995 RESID 44 (F): H 9.060 9.060 8.782 0.278 RESID 45 (C): N 112.824 112.824 119.381 -6.557 RESID 45 (C): HA 4.606 4.606 4.399 0.207 RESID 45 (C): CA 59.236 59.236 61.270 -2.034 RESID 45 (C): CB 42.623 42.623 25.864 16.759 RESID 45 (C): H 8.254 8.254 8.270 -0.016 RESID 46 (L): N 123.875 123.875 119.869 4.006 RESID 46 (L): HA 4.175 4.175 4.340 -0.165 RESID 46 (L): CA 58.151 58.151 56.852 1.298 RESID 46 (L): CB 42.252 42.252 41.611 0.641 RESID 46 (L): H 7.776 7.776 7.615 0.161 RESID 47 (D): N 116.880 116.880 120.590 -3.710 RESID 47 (D): HA 4.910 4.910 4.582 0.328 RESID 47 (D): CA 53.585 53.585 54.384 -0.799 RESID 47 (D): CB 40.375 40.375 39.507 0.868 RESID 47 (D): H 7.852 7.852 7.677 0.175 RESID 48 (T): N 108.053 108.053 111.762 -3.709 RESID 48 (T): HA 4.461 4.461 4.570 -0.109 RESID 48 (T): CA 60.844 60.844 60.579 0.265 RESID 48 (T): CB 73.395 73.395 71.554 1.841 RESID 48 (T): H 7.139 7.139 7.781 -0.642 RESID 49 (K): N 118.308 118.308 119.577 -1.269 RESID 49 (K): HA 4.718 4.718 4.626 0.092 RESID 49 (K): CA 54.044 54.044 55.051 -1.007 RESID 49 (K): CB 36.570 36.570 33.850 2.720 RESID 49 (K): H 8.755 8.755 9.207 -0.452 RESID 50 (G): N 108.996 108.996 110.394 -1.398 RESID 50 (G): CA 46.843 46.843 47.715 -0.872 RESID 50 (G): H 8.866 8.866 8.672 0.194 RESID 51 (K): N 126.155 126.155 121.201 4.954 RESID 51 (K): HA 3.970 3.970 4.102 -0.132 RESID 51 (K): CA 58.110 58.110 59.544 -1.434 RESID 51 (K): CB 32.619 32.619 32.150 0.469 RESID 51 (K): H 9.254 9.254 8.694 0.560 RESID 52 (E): N 116.496 116.496 119.099 -2.603 RESID 52 (E): HA 3.523 3.523 4.142 -0.619 RESID 52 (E): CA 59.390 59.390 59.200 0.190 RESID 52 (E): CB 28.686 28.686 29.757 -1.071 RESID 52 (E): H 8.223 8.223 8.080 0.143 RESID 53 (N): N 119.000 119.000 119.486 -0.486 RESID 53 (N): HA 4.384 4.384 4.737 -0.353 RESID 53 (N): CA 56.978 56.978 55.890 1.088 RESID 53 (N): CB 39.446 39.446 38.738 0.708 RESID 53 (N): H 6.840 6.840 8.724 -1.884 RESID 54 (R): N 118.480 118.480 118.782 -0.302 RESID 54 (R): HA 3.769 3.769 4.316 -0.547 RESID 54 (R): CA 57.397 57.397 57.132 0.265 RESID 54 (R): CB 28.740 28.740 30.015 -1.275 RESID 54 (R): H 7.456 7.456 8.074 -0.618 RESID 55 (L): N 118.688 118.688 122.147 -3.459 RESID 55 (L): HA 3.808 3.808 3.227 0.581 RESID 55 (L): CA 58.459 58.459 57.796 0.663 RESID 55 (L): CB 40.120 40.120 41.660 -1.540 RESID 55 (L): H 7.843 7.843 7.944 -0.101 RESID 56 (C): N 115.905 115.905 115.935 -0.030 RESID 56 (C): HA 3.873 3.873 3.725 0.148 RESID 56 (C): CA 63.037 63.037 60.329 2.708 RESID 56 (C): CB 41.905 41.905 25.011 16.894 RESID 56 (C): H 7.752 7.752 7.602 0.150 RESID 57 (Y): N 121.810 121.810 121.558 0.252 RESID 57 (Y): HA 4.143 4.143 4.199 -0.056 RESID 57 (Y): CA 61.315 61.315 61.561 -0.246 RESID 57 (Y): CB 37.054 37.054 37.955 -0.901 RESID 57 (Y): H 7.911 7.911 7.701 0.210 RESID 58 (Y): N 121.916 121.916 113.468 8.448 RESID 58 (Y): HA 4.375 4.375 4.469 -0.094 RESID 58 (Y): CA 59.009 59.009 58.494 0.515 RESID 58 (Y): CB 38.024 38.024 37.948 0.076 RESID 58 (Y): H 8.334 8.334 7.145 1.189 RESID 59 (L): N 114.461 114.461 118.685 -4.224 RESID 59 (L): HA 4.120 4.120 4.241 -0.121 RESID 59 (L): CA 55.229 55.229 55.900 -0.671 RESID 59 (L): CB 42.045 42.045 42.519 -0.474 RESID 59 (L): H 8.079 8.079 7.239 0.840 RESID 60 (G): N 102.559 102.559 104.831 -2.272 RESID 60 (G): CA 45.572 45.572 44.834 0.738 RESID 60 (G): H 7.562 7.562 7.636 -0.074 RESID 61 (A): N 120.327 120.327 127.177 -6.850 RESID 61 (A): HA 4.401 4.401 4.458 -0.057 RESID 61 (A): CA 51.265 51.265 52.459 -1.194 RESID 61 (A): CB 20.337 20.337 20.796 -0.459 RESID 61 (A): H 7.995 7.995 7.740 0.255 RESID 62 (T): N 106.895 106.895 114.392 -7.497 RESID 62 (T): HA 4.518 4.518 4.195 0.323 RESID 62 (T): CA 59.982 59.982 61.770 -1.788 RESID 62 (T): CB 70.540 70.540 69.561 0.979 RESID 62 (T): H 7.156 7.156 7.515 -0.359 RESID 63 (K): N 121.251 121.251 123.130 -1.879 RESID 63 (K): HA 4.097 4.097 4.210 -0.113 RESID 63 (K): CA 58.272 58.272 57.640 0.632 RESID 63 (K): CB 32.155 32.155 32.067 0.088 RESID 63 (K): H 8.626 8.626 8.477 0.149 RESID 64 (D): N 116.607 116.607 117.330 -0.723 RESID 64 (D): HA 4.557 4.557 4.742 -0.185 RESID 64 (D): CA 53.902 53.902 54.677 -0.775 RESID 64 (D): CB 40.106 40.106 40.792 -0.686 RESID 64 (D): H 8.441 8.441 8.110 0.331 RESID 65 (A): N 122.486 122.486 120.409 2.077 RESID 65 (A): HA 4.085 4.085 4.810 -0.725 RESID 65 (A): CA 52.549 52.549 50.974 1.575 RESID 65 (A): CB 19.557 19.557 21.268 -1.711 RESID 65 (A): H 7.368 7.368 7.251 0.117 RESID 66 (A): N 124.171 124.171 122.744 1.427 RESID 66 (A): HA 4.444 4.444 4.271 0.173 RESID 66 (A): CA 52.471 52.471 52.531 -0.060 RESID 66 (A): CB 19.265 19.265 18.350 0.915 RESID 66 (A): H 8.300 8.300 8.526 -0.226 RESID 67 (T): N 111.638 111.638 118.206 -6.568 RESID 67 (T): HA 4.496 4.496 4.168 0.328 RESID 67 (T): CA 60.881 60.881 63.646 -2.765 RESID 67 (T): CB 70.199 70.199 69.007 1.192 RESID 67 (T): H 7.730 7.730 8.578 -0.848 RESID 68 (K): N 121.732 121.732 122.734 -1.002 RESID 68 (K): HA 4.536 4.536 4.093 0.443 RESID 68 (K): CA 56.562 56.562 58.968 -2.405 RESID 68 (K): CB 33.099 33.099 32.243 0.855 RESID 68 (K): H 8.502 8.502 7.800 0.702 RESID 69 (I): HA 4.339 4.339 3.932 0.407 RESID 69 (I): CA 61.706 61.706 62.729 -1.023 RESID 69 (I): CB 37.800 37.800 37.703 0.097 RESID 70 (L): HA 4.131 4.131 4.075 0.056 RESID 70 (L): CA 58.616 58.616 57.906 0.710 RESID 70 (L): CB 41.738 41.738 41.689 0.049 RESID 71 (S): HA 4.817 4.817 4.307 0.510 RESID 71 (S): CA 60.667 60.667 60.989 -0.322 RESID 71 (S): CB 62.646 62.646 62.592 0.054 RESID 72 (E): HA 4.264 4.264 4.184 0.080 RESID 72 (E): CA 56.629 56.629 57.747 -1.118 RESID 72 (E): CB 28.247 28.247 29.006 -0.759 RESID 73 (V): N 114.786 114.786 117.080 -2.294 RESID 73 (V): HA 4.102 4.102 4.076 0.026 RESID 73 (V): CA 63.741 63.741 65.499 -1.758 RESID 73 (V): CB 33.265 33.265 32.520 0.745 RESID 73 (V): H 7.812 7.812 7.483 0.329 RESID 74 (T): HA 3.767 3.767 4.028 -0.261 RESID 74 (T): CA 65.584 65.584 66.381 -0.797 RESID 74 (T): CB 67.470 67.470 68.543 -1.073 RESID 75 (R): HA 4.246 4.246 4.050 0.196 RESID 75 (R): CA 61.383 61.383 61.226 0.157 RESID 75 (R): CB 28.620 28.620 27.992 0.628 RESID 76 (P): HA 4.485 4.485 4.318 0.167 RESID 76 (P): CA 65.697 65.697 65.390 0.307 RESID 76 (P): CB 30.895 30.895 31.642 -0.747 RESID 77 (M): N 117.583 117.583 116.343 1.240 RESID 77 (M): HA 4.684 4.684 4.341 0.343 RESID 77 (M): CA 59.347 59.347 56.194 3.152 RESID 77 (M): CB 32.996 32.996 30.831 2.165 RESID 77 (M): H 7.685 7.685 8.511 -0.826 RESID 78 (S): N 114.578 114.578 114.778 -0.200 RESID 78 (S): HA 4.226 4.226 4.192 0.034 RESID 78 (S): CA 61.922 61.922 60.926 0.996 RESID 78 (S): CB 62.406 62.406 63.019 -0.613 RESID 78 (S): H 8.285 8.285 7.812 0.473 RESID 79 (V): N 111.248 111.248 118.400 -7.152 RESID 79 (V): HA 4.751 4.751 4.048 0.703 RESID 79 (V): CA 60.126 60.126 62.863 -2.737 RESID 79 (V): CB 30.346 30.346 32.569 -2.223 RESID 79 (V): H 7.004 7.004 7.657 -0.653 RESID 80 (H): N 116.703 116.703 116.344 0.359 RESID 80 (H): HA 4.116 4.116 4.869 -0.753 RESID 80 (H): CA 56.826 56.826 56.154 0.672 RESID 80 (H): CB 25.889 25.889 31.415 -5.526 RESID 80 (H): H 8.289 8.289 7.911 0.378 RESID 81 (M): N 120.978 120.978 116.465 4.513 RESID 81 (M): HA 4.512 4.512 4.344 0.168 RESID 81 (M): CA 55.007 55.007 55.798 -0.791 RESID 81 (M): CB 33.265 33.265 32.451 0.814 RESID 81 (M): H 8.006 8.006 8.512 -0.506 RESID 82 (P): HA 4.341 4.341 4.136 0.205 RESID 82 (P): CA 63.236 63.236 64.917 -1.681 RESID 82 (P): CB 32.663 32.663 31.093 1.570 RESID 83 (A): N 126.545 126.545 121.078 5.467 RESID 83 (A): HA 3.946 3.946 3.809 0.137 RESID 83 (A): CA 55.973 55.973 55.409 0.564 RESID 83 (A): CB 19.475 19.475 18.296 1.179 RESID 83 (A): H 9.196 9.196 8.198 0.998 RESID 84 (M): N 114.734 114.734 117.174 -2.440 RESID 84 (M): HA 4.024 4.024 4.358 -0.334 RESID 84 (M): CA 58.812 58.812 58.556 0.256 RESID 84 (M): CB 32.242 32.242 32.349 -0.107 RESID 84 (M): H 9.289 9.289 7.919 1.370 RESID 85 (K): N 116.490 116.490 119.171 -2.681 RESID 85 (K): HA 4.174 4.174 4.416 -0.242 RESID 85 (K): CA 58.116 58.116 58.222 -0.106 RESID 85 (K): CB 31.793 31.793 32.306 -0.513 RESID 85 (K): H 6.997 6.997 8.165 -1.168 RESID 86 (I): N 120.561 120.561 121.142 -0.581 RESID 86 (I): HA 3.615 3.615 3.658 -0.043 RESID 86 (I): CA 66.278 66.278 64.955 1.323 RESID 86 (I): CB 37.520 37.520 37.846 -0.326 RESID 86 (I): H 7.875 7.875 7.812 0.063 RESID 87 (C): N 117.323 117.323 117.880 -0.557 RESID 87 (C): HA 4.076 4.076 4.115 -0.039 RESID 87 (C): CA 61.060 61.060 60.953 0.107 RESID 87 (C): CB 42.733 42.733 25.908 16.825 RESID 87 (C): H 8.643 8.643 7.687 0.956 RESID 88 (E): N 118.070 118.070 118.735 -0.665 RESID 88 (E): HA 3.948 3.948 4.144 -0.196 RESID 88 (E): CA 59.763 59.763 58.685 1.078 RESID 88 (E): CB 29.764 29.764 29.856 -0.092 RESID 88 (E): H 8.045 8.045 7.474 0.571 RESID 89 (K): N 119.719 119.719 121.125 -1.406 RESID 89 (K): HA 4.138 4.138 4.108 0.030 RESID 89 (K): CA 59.130 59.130 59.115 0.014 RESID 89 (K): CB 31.703 31.703 32.432 -0.729 RESID 89 (K): H 7.530 7.530 8.040 -0.510 RESID 90 (L): N 119.550 119.550 119.188 0.362 RESID 90 (L): HA 3.965 3.965 4.098 -0.133 RESID 90 (L): CA 57.343 57.343 56.936 0.407 RESID 90 (L): CB 40.991 40.991 41.501 -0.510 RESID 90 (L): H 8.422 8.422 8.516 -0.094 RESID 91 (K): N 119.180 119.180 119.134 0.046 RESID 91 (K): HA 3.862 3.862 4.096 -0.234 RESID 91 (K): CA 58.605 58.605 58.879 -0.274 RESID 91 (K): CB 32.477 32.477 31.966 0.511 RESID 91 (K): H 8.218 8.218 7.606 0.612 RESID 92 (K): N 113.632 113.632 119.907 -6.275 RESID 92 (K): HA 4.053 4.053 4.081 -0.028 RESID 92 (K): CA 57.558 57.558 58.920 -1.362 RESID 92 (K): CB 31.934 31.934 32.582 -0.648 RESID 92 (K): H 6.984 6.984 7.530 -0.546 RESID 93 (L): N 119.104 119.104 120.643 -1.539 RESID 93 (L): HA 4.290 4.290 4.342 -0.052 RESID 93 (L): CA 56.104 56.104 54.533 1.571 RESID 93 (L): CB 42.102 42.102 40.657 1.444 RESID 93 (L): H 7.456 7.456 7.533 -0.077 RESID 94 (D): N 116.790 116.790 120.970 -4.180 RESID 94 (D): HA 4.556 4.556 4.377 0.179 RESID 94 (D): CA 54.366 54.366 54.921 -0.555 RESID 94 (D): CB 41.173 41.173 40.856 0.317 RESID 94 (D): H 7.911 7.911 7.983 -0.072 RESID 95 (S): N 122.399 122.399 117.819 4.580 RESID 95 (S): HA 4.186 4.186 4.209 -0.023 RESID 95 (S): CA 61.472 61.472 60.810 0.662 RESID 95 (S): CB 62.568 62.568 63.419 -0.851 RESID 95 (S): H 8.894 8.894 8.644 0.250 RESID 96 (Q): N 120.800 120.800 122.819 -2.019 RESID 96 (Q): HA 3.862 3.862 4.023 -0.161 RESID 96 (Q): CA 58.151 58.151 58.622 -0.471 RESID 96 (Q): CB 28.417 28.417 27.718 0.699 RESID 96 (Q): H 8.610 8.610 8.515 0.095 RESID 97 (I): N 117.387 117.387 119.428 -2.041 RESID 97 (I): HA 3.399 3.399 3.443 -0.044 RESID 97 (I): CA 65.831 65.831 64.280 1.551 RESID 97 (I): CB 38.274 38.274 37.933 0.341 RESID 97 (I): H 7.470 7.470 7.519 -0.049 RESID 98 (C): N 113.485 113.485 116.606 -3.121 RESID 98 (C): HA 5.071 5.071 4.413 0.658 RESID 98 (C): CA 61.973 61.973 58.755 3.218 RESID 98 (C): CB 48.586 48.586 27.099 21.487 RESID 98 (C): H 7.410 7.410 7.867 -0.457 RESID 99 (E): N 119.123 119.123 119.166 -0.043 RESID 99 (E): HA 4.323 4.323 4.464 -0.141 RESID 99 (E): CA 56.726 56.726 55.193 1.533 RESID 99 (E): CB 29.979 29.979 28.428 1.551 RESID 99 (E): H 7.308 7.308 7.728 -0.420 RESID 100 (L): N 115.771 115.771 120.227 -4.456 RESID 100 (L): HA 4.297 4.297 4.270 0.027 RESID 100 (L): CA 55.682 55.682 55.682 -0.000 RESID 100 (L): CB 42.961 42.961 42.933 0.028 RESID 100 (L): H 6.496 6.496 7.575 -1.079 RESID 101 (K): N 125.672 125.672 114.743 10.929 RESID 101 (K): HA 4.594 4.594 3.696 0.898 RESID 101 (K): CA 55.350 55.350 59.195 -3.845 RESID 101 (K): CB 35.723 35.723 31.100 4.623 RESID 101 (K): H 8.575 8.575 7.904 0.671 RESID 102 (Y): N 120.395 120.395 115.282 5.113 RESID 102 (Y): HA 4.382 4.382 4.474 -0.092 RESID 102 (Y): CA 60.024 60.024 59.422 0.602 RESID 102 (Y): CB 38.328 38.328 39.461 -1.133 RESID 102 (Y): H 8.756 8.756 8.110 0.646 RESID 103 (E): N 121.550 121.550 118.525 3.025 RESID 103 (E): HA 4.392 4.392 4.427 -0.035 RESID 103 (E): CA 56.327 56.327 58.301 -1.974 RESID 103 (E): CB 30.302 30.302 30.659 -0.357 RESID 103 (E): H 8.835 8.835 8.724 0.111 RESID 104 (K): N 122.957 122.957 115.714 7.243 RESID 104 (K): HA 4.461 4.461 4.475 -0.014 RESID 104 (K): CA 56.274 56.274 56.707 -0.433 RESID 104 (K): CB 33.047 33.047 33.878 -0.831 RESID 104 (K): H 8.490 8.490 8.138 0.352 N HA C CA CB H RESID 3 (A): -0.550 -0.226 ----- 0.406 -1.218 -0.026 RESID 4 (G): 2.334 ----- ----- 0.480 ----- 0.823 RESID 5 (G): -5.233 ----- ----- -0.032 ----- -1.210 RESID 6 (R): 5.401 0.623 ----- -1.707 2.679 0.263 RESID 7 (P): ----- -0.100 ----- 0.961 1.654 ----- RESID 8 (G): 2.797 ----- ----- 0.107 ----- 0.344 RESID 9 (A): 3.071 0.058 ----- -0.733 0.368 0.760 RESID 10 (D): 1.086 -0.024 ----- -0.122 -0.258 -0.347 RESID 11 (C): ----- -0.071 ----- -4.538 14.623 ----- RESID 12 (E): ----- 0.188 ----- 2.505 3.070 ----- RESID 13 (V): -2.536 0.370 ----- -1.309 -0.364 -0.933 RESID 14 (C): ----- -0.143 ----- -0.504 15.170 ----- RESID 15 (K): ----- 0.004 ----- -2.401 0.496 ----- RESID 16 (E): ----- 0.251 ----- -0.285 0.010 -0.249 RESID 17 (F): -0.444 -0.013 ----- 0.642 1.258 1.276 RESID 18 (L): -3.756 0.347 ----- -0.714 -0.523 -0.126 RESID 19 (N): 1.113 0.477 ----- -0.113 -0.484 0.251 RESID 20 (R): 3.079 0.061 ----- 0.436 0.258 0.514 RESID 21 (F): 0.181 0.038 ----- -1.639 -0.154 0.091 RESID 22 (Y): -0.346 -0.123 ----- 0.238 -0.346 0.005 RESID 23 (K): -0.079 -0.173 ----- 2.091 0.206 -0.167 RESID 24 (S): -3.720 0.125 ----- -1.159 0.110 -0.517 RESID 25 (L): -1.200 -0.284 ----- 0.316 0.797 -0.231 RESID 26 (I): 0.027 0.141 ----- 0.855 0.527 0.690 RESID 27 (D): 1.557 0.016 ----- 0.220 -1.067 1.018 RESID 28 (R): -2.512 -0.071 ----- -0.034 0.945 -0.647 RESID 29 (G): 2.734 ----- ----- 1.514 ----- 0.303 RESID 30 (V): -1.355 -0.631 ----- 1.652 0.089 -0.163 RESID 31 (N): -0.181 0.018 ----- 1.045 -1.045 0.528 RESID 32 (F): 7.683 0.037 ----- -2.119 -1.627 -0.130 RESID 33 (S): -2.757 0.328 ----- -2.356 1.128 -0.383 RESID 34 (L): -3.517 -0.106 ----- 1.209 0.352 0.167 RESID 35 (D): -1.950 -0.137 ----- -0.574 -0.120 -0.023 RESID 36 (T): -0.498 -0.168 ----- -0.525 -0.079 0.377 RESID 37 (I): 0.141 -0.512 ----- 2.592 1.085 -0.298 RESID 38 (E): -2.600 -0.215 ----- 1.036 0.435 0.292 RESID 39 (K): -2.709 -0.067 ----- 0.490 0.236 -0.427 RESID 40 (E): -1.344 -0.199 ----- 0.131 -1.001 0.425 RESID 41 (L): 3.957 -0.154 ----- -0.387 -1.387 0.391 RESID 42 (I): 0.514 0.025 ----- 0.455 0.028 -0.197 RESID 43 (S): -1.520 0.065 ----- -0.516 -0.452 -0.199 RESID 44 (F): 2.575 -0.105 ----- -0.044 0.995 0.278 RESID 45 (C): -6.557 0.207 ----- -2.034 16.759 -0.016 RESID 46 (L): 4.006 -0.165 ----- 1.298 0.641 0.161 RESID 47 (D): -3.710 0.328 ----- -0.799 0.868 0.175 RESID 48 (T): -3.709 -0.109 ----- 0.265 1.841 -0.642 RESID 49 (K): -1.269 0.092 ----- -1.007 2.720 -0.452 RESID 50 (G): -1.398 ----- ----- -0.872 ----- 0.194 RESID 51 (K): 4.954 -0.132 ----- -1.434 0.469 0.560 RESID 52 (E): -2.603 -0.619 ----- 0.190 -1.071 0.143 RESID 53 (N): -0.486 -0.353 ----- 1.088 0.708 -1.884 RESID 54 (R): -0.302 -0.547 ----- 0.265 -1.275 -0.618 RESID 55 (L): -3.459 0.581 ----- 0.663 -1.540 -0.101 RESID 56 (C): -0.030 0.148 ----- 2.708 16.894 0.150 RESID 57 (Y): 0.252 -0.056 ----- -0.246 -0.901 0.210 RESID 58 (Y): 8.448 -0.094 ----- 0.515 0.076 1.189 RESID 59 (L): -4.224 -0.121 ----- -0.671 -0.474 0.840 RESID 60 (G): -2.272 ----- ----- 0.738 ----- -0.074 RESID 61 (A): -6.850 -0.057 ----- -1.194 -0.459 0.255 RESID 62 (T): -7.497 0.323 ----- -1.788 0.979 -0.359 RESID 63 (K): -1.879 -0.113 ----- 0.632 0.088 0.149 RESID 64 (D): -0.723 -0.185 ----- -0.775 -0.686 0.331 RESID 65 (A): 2.077 -0.725 ----- 1.575 -1.711 0.117 RESID 66 (A): 1.427 0.173 ----- -0.060 0.915 -0.226 RESID 67 (T): -6.568 0.328 ----- -2.765 1.192 -0.848 RESID 68 (K): -1.002 0.443 ----- -2.405 0.855 0.702 RESID 69 (I): ----- 0.407 ----- -1.023 0.097 ----- RESID 70 (L): ----- 0.056 ----- 0.710 0.049 ----- RESID 71 (S): ----- 0.510 ----- -0.322 0.054 ----- RESID 72 (E): ----- 0.080 ----- -1.118 -0.759 ----- RESID 73 (V): -2.294 0.026 ----- -1.758 0.745 0.329 RESID 74 (T): ----- -0.261 ----- -0.797 -1.073 ----- RESID 75 (R): ----- 0.196 ----- 0.157 0.628 ----- RESID 76 (P): ----- 0.167 ----- 0.307 -0.747 ----- RESID 77 (M): 1.240 0.343 ----- 3.152 2.165 -0.826 RESID 78 (S): -0.200 0.034 ----- 0.996 -0.613 0.473 RESID 79 (V): -7.152 0.703 ----- -2.737 -2.223 -0.653 RESID 80 (H): 0.359 -0.753 ----- 0.672 -5.526 0.378 RESID 81 (M): 4.513 0.168 ----- -0.791 0.814 -0.506 RESID 82 (P): ----- 0.205 ----- -1.681 1.570 ----- RESID 83 (A): 5.467 0.137 ----- 0.564 1.179 0.998 RESID 84 (M): -2.440 -0.334 ----- 0.256 -0.107 1.370 RESID 85 (K): -2.681 -0.242 ----- -0.106 -0.513 -1.168 RESID 86 (I): -0.581 -0.043 ----- 1.323 -0.326 0.063 RESID 87 (C): -0.557 -0.039 ----- 0.107 16.825 0.956 RESID 88 (E): -0.665 -0.196 ----- 1.078 -0.092 0.571 RESID 89 (K): -1.406 0.030 ----- 0.014 -0.729 -0.510 RESID 90 (L): 0.362 -0.133 ----- 0.407 -0.510 -0.094 RESID 91 (K): 0.046 -0.234 ----- -0.274 0.511 0.612 RESID 92 (K): -6.275 -0.028 ----- -1.362 -0.648 -0.546 RESID 93 (L): -1.539 -0.052 ----- 1.571 1.444 -0.077 RESID 94 (D): -4.180 0.179 ----- -0.555 0.317 -0.072 RESID 95 (S): 4.580 -0.023 ----- 0.662 -0.851 0.250 RESID 96 (Q): -2.019 -0.161 ----- -0.471 0.699 0.095 RESID 97 (I): -2.041 -0.044 ----- 1.551 0.341 -0.049 RESID 98 (C): -3.121 0.658 ----- 3.218 21.487 -0.457 RESID 99 (E): -0.043 -0.141 ----- 1.533 1.551 -0.420 RESID 100 (L): -4.456 0.027 ----- -0.000 0.028 -1.079 RESID 101 (K): 10.929 0.898 ----- -3.845 4.623 0.671 RESID 102 (Y): 5.113 -0.092 ----- 0.602 -1.133 0.646 RESID 103 (E): 3.025 -0.035 ----- -1.974 -0.357 0.111 RESID 104 (K): 7.243 -0.014 ----- -0.433 -0.831 0.352 DATA CS_STAT_INFO N RMS: 3.533 ppm Count: 89 Average Difference: 0.341 +/- 3.536 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 107 Average Difference: -0.027 +/- 0.286 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: 1.365 ppm Count: 103 Average Difference: 0.093 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 4.424 ppm Count: 97 Average Difference: -1.151 +/- 4.294 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 90 Average Difference: -0.044 +/- 0.574 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 115.651 5.939 RESID 2 (E): HA 4.294 4.294 4.141 0.153 RESID 2 (E): CA 56.517 56.517 57.209 -0.692 RESID 2 (E): CB 30.151 30.151 28.750 1.401 RESID 2 (E): H 8.621 8.621 8.538 0.083 RESID 3 (A): N 125.815 125.815 121.084 4.731 RESID 3 (A): HA 4.366 4.366 4.660 -0.294 RESID 3 (A): CA 52.657 52.657 51.445 1.212 RESID 3 (A): CB 18.947 18.947 20.349 -1.403 RESID 3 (A): H 8.598 8.598 9.155 -0.557 RESID 4 (G): N 108.386 108.386 107.350 1.036 RESID 4 (G): CA 45.137 45.137 46.047 -0.910 RESID 4 (G): H 8.487 8.487 7.826 0.661 RESID 5 (G): N 108.367 108.367 113.177 -4.810 RESID 5 (G): CA 44.754 44.754 44.738 0.016 RESID 5 (G): H 8.274 8.274 8.217 0.057 RESID 6 (R): N 121.577 121.577 120.019 1.558 RESID 6 (R): HA 4.675 4.675 4.930 -0.255 RESID 6 (R): CA 53.881 53.881 52.928 0.953 RESID 6 (R): CB 30.135 30.135 31.022 -0.887 RESID 6 (R): H 8.297 8.297 8.202 0.095 RESID 7 (P): HA 4.491 4.491 4.719 -0.228 RESID 7 (P): CA 63.353 63.353 62.475 0.878 RESID 7 (P): CB 32.047 32.047 31.043 1.004 RESID 8 (G): N 109.658 109.658 110.085 -0.427 RESID 8 (G): CA 45.088 45.088 46.335 -1.247 RESID 8 (G): H 8.660 8.660 8.231 0.429 RESID 9 (A): N 123.995 123.995 119.164 4.831 RESID 9 (A): HA 4.440 4.440 4.318 0.122 RESID 9 (A): CA 51.797 51.797 52.809 -1.012 RESID 9 (A): CB 19.279 19.279 18.943 0.336 RESID 9 (A): H 8.200 8.200 7.983 0.217 RESID 10 (D): N 119.834 119.834 117.504 2.330 RESID 10 (D): HA 4.657 4.657 4.676 -0.019 RESID 10 (D): CA 54.540 54.540 55.145 -0.605 RESID 10 (D): CB 41.506 41.506 41.469 0.037 RESID 10 (D): H 8.290 8.290 8.177 0.113 RESID 11 (C): HA 4.630 4.630 4.270 0.360 RESID 11 (C): CA 54.758 54.758 62.387 -7.629 RESID 11 (C): CB 40.460 40.460 26.953 13.507 RESID 12 (E): HA 3.964 3.964 4.321 -0.357 RESID 12 (E): CA 61.377 61.377 57.816 3.561 RESID 12 (E): CB 31.255 31.255 29.637 1.618 RESID 13 (V): N 117.224 117.224 121.343 -4.119 RESID 13 (V): HA 3.746 3.746 3.753 -0.007 RESID 13 (V): CA 65.046 65.046 66.653 -1.607 RESID 13 (V): CB 31.218 31.218 30.837 0.381 RESID 13 (V): H 7.040 7.040 8.426 -1.386 RESID 14 (C): HA 4.085 4.085 4.141 -0.056 RESID 14 (C): CA 61.445 61.445 62.582 -1.137 RESID 14 (C): CB 41.219 41.219 26.047 15.171 RESID 15 (K): HA 4.059 4.059 4.048 0.011 RESID 15 (K): CA 57.571 57.571 59.144 -1.573 RESID 15 (K): CB 32.250 32.250 31.987 0.263 RESID 16 (E): HA 4.331 4.331 4.111 0.220 RESID 16 (E): CA 59.174 59.174 59.607 -0.433 RESID 16 (E): CB 29.406 29.406 29.443 -0.037 RESID 16 (E): H 8.098 8.098 8.467 -0.369 RESID 17 (F): N 120.745 120.745 120.848 -0.103 RESID 17 (F): HA 4.315 4.315 4.393 -0.078 RESID 17 (F): CA 62.514 62.514 62.144 0.370 RESID 17 (F): CB 40.513 40.513 39.246 1.267 RESID 17 (F): H 9.126 9.126 8.104 1.022 RESID 18 (L): N 115.787 115.787 118.678 -2.891 RESID 18 (L): HA 4.143 4.143 4.005 0.138 RESID 18 (L): CA 57.877 57.877 58.272 -0.395 RESID 18 (L): CB 40.952 40.952 41.362 -0.410 RESID 18 (L): H 8.505 8.505 8.127 0.378 RESID 19 (N): N 117.635 117.635 117.371 0.264 RESID 19 (N): HA 4.876 4.876 4.368 0.508 RESID 19 (N): CA 56.474 56.474 56.864 -0.390 RESID 19 (N): CB 38.328 38.328 38.873 -0.545 RESID 19 (N): H 8.405 8.405 8.187 0.218 RESID 20 (R): N 122.851 122.851 118.982 3.869 RESID 20 (R): HA 4.117 4.117 4.094 0.023 RESID 20 (R): CA 60.289 60.289 59.638 0.651 RESID 20 (R): CB 30.455 30.455 30.136 0.319 RESID 20 (R): H 8.325 8.325 7.891 0.434 RESID 21 (F): N 121.774 121.774 121.940 -0.166 RESID 21 (F): HA 3.280 3.280 2.896 0.384 RESID 21 (F): CA 59.011 59.011 60.474 -1.463 RESID 21 (F): CB 38.011 38.011 38.083 -0.072 RESID 21 (F): H 8.438 8.438 8.359 0.079 RESID 22 (Y): N 119.937 119.937 120.239 -0.302 RESID 22 (Y): HA 3.789 3.789 3.727 0.062 RESID 22 (Y): CA 61.652 61.652 62.119 -0.467 RESID 22 (Y): CB 38.274 38.274 38.456 -0.182 RESID 22 (Y): H 8.708 8.708 8.484 0.224 RESID 23 (K): N 116.431 116.431 117.523 -1.092 RESID 23 (K): HA 3.859 3.859 3.922 -0.063 RESID 23 (K): CA 59.143 59.143 57.928 1.215 RESID 23 (K): CB 32.217 32.217 31.477 0.740 RESID 23 (K): H 7.928 7.928 8.375 -0.447 RESID 24 (S): N 113.888 113.888 116.804 -2.916 RESID 24 (S): HA 4.325 4.325 4.175 0.150 RESID 24 (S): CA 61.016 61.016 62.112 -1.097 RESID 24 (S): CB 62.837 62.837 62.778 0.059 RESID 24 (S): H 7.665 7.665 8.340 -0.675 RESID 25 (L): N 119.663 119.663 122.434 -2.771 RESID 25 (L): HA 3.679 3.679 3.978 -0.299 RESID 25 (L): CA 57.505 57.505 57.638 -0.133 RESID 25 (L): CB 41.902 41.902 41.178 0.724 RESID 25 (L): H 7.573 7.573 7.383 0.190 RESID 26 (I): N 119.781 119.781 119.703 0.078 RESID 26 (I): HA 3.856 3.856 3.526 0.330 RESID 26 (I): CA 63.549 63.549 63.517 0.031 RESID 26 (I): CB 37.305 37.305 36.566 0.738 RESID 26 (I): H 8.094 8.094 7.545 0.549 RESID 27 (D): N 122.421 122.421 120.191 2.230 RESID 27 (D): HA 4.376 4.376 4.367 0.009 RESID 27 (D): CA 57.020 57.020 56.681 0.339 RESID 27 (D): CB 40.080 40.080 41.153 -1.073 RESID 27 (D): H 9.091 9.091 8.209 0.882 RESID 28 (R): N 115.349 115.349 117.159 -1.810 RESID 28 (R): HA 4.305 4.305 4.309 -0.004 RESID 28 (R): CA 56.498 56.498 56.352 0.146 RESID 28 (R): CB 31.613 31.613 30.866 0.747 RESID 28 (R): H 7.587 7.587 7.891 -0.304 RESID 29 (G): N 109.999 109.999 107.790 2.209 RESID 29 (G): CA 46.661 46.661 45.391 1.270 RESID 29 (G): H 7.909 7.909 7.871 0.038 RESID 30 (V): N 118.740 118.740 121.288 -2.548 RESID 30 (V): HA 3.759 3.759 4.303 -0.544 RESID 30 (V): CA 62.470 62.470 60.521 1.949 RESID 30 (V): CB 32.326 32.326 30.104 2.222 RESID 30 (V): H 7.701 7.701 7.881 -0.180 RESID 31 (N): N 123.250 123.250 119.220 4.030 RESID 31 (N): HA 4.713 4.713 4.749 -0.036 RESID 31 (N): CA 53.488 53.488 51.798 1.690 RESID 31 (N): CB 39.211 39.211 40.283 -1.073 RESID 31 (N): H 8.498 8.498 7.409 1.089 RESID 32 (F): N 126.076 126.076 118.487 7.589 RESID 32 (F): HA 4.138 4.138 4.212 -0.074 RESID 32 (F): CA 58.647 58.647 60.670 -2.023 RESID 32 (F): CB 36.779 36.779 38.233 -1.454 RESID 32 (F): H 8.783 8.783 9.100 -0.317 RESID 33 (S): N 115.958 115.958 119.429 -3.471 RESID 33 (S): HA 4.736 4.736 4.400 0.336 RESID 33 (S): CA 56.745 56.745 59.145 -2.400 RESID 33 (S): CB 64.899 64.899 63.150 1.749 RESID 33 (S): H 7.699 7.699 8.258 -0.559 RESID 34 (L): N 124.359 124.359 129.030 -4.671 RESID 34 (L): HA 3.853 3.853 4.015 -0.162 RESID 34 (L): CA 59.671 59.671 58.495 1.177 RESID 34 (L): CB 41.546 41.546 40.842 0.704 RESID 34 (L): H 8.935 8.935 8.669 0.266 RESID 35 (D): N 115.345 115.345 117.573 -2.228 RESID 35 (D): HA 4.378 4.378 4.410 -0.032 RESID 35 (D): CA 56.858 56.858 57.635 -0.777 RESID 35 (D): CB 40.160 40.160 40.788 -0.628 RESID 35 (D): H 8.575 8.575 8.731 -0.156 RESID 36 (T): N 116.789 116.789 115.890 0.899 RESID 36 (T): HA 4.015 4.015 4.109 -0.094 RESID 36 (T): CA 66.069 66.069 66.431 -0.362 RESID 36 (T): CB 68.780 68.780 68.987 -0.207 RESID 36 (T): H 7.593 7.593 7.227 0.366 RESID 37 (I): N 120.685 120.685 122.148 -1.463 RESID 37 (I): HA 3.369 3.369 3.765 -0.396 RESID 37 (I): CA 65.800 65.800 65.813 -0.013 RESID 37 (I): CB 37.091 37.091 37.567 -0.476 RESID 37 (I): H 8.436 8.436 8.638 -0.202 RESID 38 (E): N 118.792 118.792 121.336 -2.544 RESID 38 (E): HA 3.678 3.678 3.905 -0.227 RESID 38 (E): CA 61.060 61.060 59.986 1.075 RESID 38 (E): CB 29.871 29.871 29.485 0.386 RESID 38 (E): H 8.122 8.122 8.320 -0.198 RESID 39 (K): N 116.986 116.986 119.618 -2.632 RESID 39 (K): HA 3.961 3.961 4.086 -0.125 RESID 39 (K): CA 59.746 59.746 58.846 0.900 RESID 39 (K): CB 32.310 32.310 32.108 0.202 RESID 39 (K): H 7.586 7.586 7.696 -0.110 RESID 40 (E): N 117.892 117.892 120.084 -2.192 RESID 40 (E): HA 4.205 4.205 4.289 -0.084 RESID 40 (E): CA 58.359 58.359 59.160 -0.801 RESID 40 (E): CB 28.579 28.579 29.617 -1.038 RESID 40 (E): H 8.690 8.690 8.359 0.331 RESID 41 (L): N 125.830 125.830 121.159 4.671 RESID 41 (L): HA 3.547 3.547 3.905 -0.358 RESID 41 (L): CA 57.828 57.828 58.092 -0.264 RESID 41 (L): CB 40.338 40.338 41.751 -1.413 RESID 41 (L): H 8.978 8.978 8.604 0.374 RESID 42 (I): N 119.900 119.900 119.473 0.427 RESID 42 (I): HA 3.584 3.584 3.565 0.019 RESID 42 (I): CA 65.832 65.832 65.516 0.316 RESID 42 (I): CB 37.790 37.790 37.703 0.087 RESID 42 (I): H 7.884 7.884 7.818 0.066 RESID 43 (S): N 114.071 114.071 116.172 -2.101 RESID 43 (S): HA 4.277 4.277 4.219 0.058 RESID 43 (S): CA 61.598 61.598 62.201 -0.603 RESID 43 (S): CB 62.767 62.767 63.163 -0.396 RESID 43 (S): H 7.791 7.791 8.246 -0.455 RESID 44 (F): N 125.036 125.036 122.183 2.853 RESID 44 (F): HA 4.329 4.329 4.258 0.071 RESID 44 (F): CA 61.257 61.257 61.522 -0.265 RESID 44 (F): CB 40.631 40.631 39.301 1.330 RESID 44 (F): H 9.060 9.060 8.943 0.117 RESID 45 (C): N 112.824 112.824 120.086 -7.262 RESID 45 (C): HA 4.606 4.606 4.362 0.244 RESID 45 (C): CA 59.236 59.236 62.747 -3.511 RESID 45 (C): CB 42.623 42.623 26.155 16.468 RESID 45 (C): H 8.254 8.254 8.341 -0.087 RESID 46 (L): N 123.875 123.875 116.772 7.103 RESID 46 (L): HA 4.175 4.175 4.340 -0.165 RESID 46 (L): CA 58.151 58.151 56.055 2.096 RESID 46 (L): CB 42.252 42.252 42.106 0.146 RESID 46 (L): H 7.776 7.776 7.677 0.099 RESID 47 (D): N 116.880 116.880 117.828 -0.948 RESID 47 (D): HA 4.910 4.910 4.707 0.203 RESID 47 (D): CA 53.585 53.585 54.530 -0.945 RESID 47 (D): CB 40.375 40.375 41.666 -1.291 RESID 47 (D): H 7.852 7.852 7.902 -0.050 RESID 48 (T): N 108.053 108.053 113.902 -5.849 RESID 48 (T): HA 4.461 4.461 4.117 0.344 RESID 48 (T): CA 60.844 60.844 61.432 -0.588 RESID 48 (T): CB 73.395 73.395 69.923 3.472 RESID 48 (T): H 7.139 7.139 7.391 -0.252 RESID 49 (K): N 118.308 118.308 119.358 -1.050 RESID 49 (K): HA 4.718 4.718 4.493 0.225 RESID 49 (K): CA 54.044 54.044 54.700 -0.656 RESID 49 (K): CB 36.570 36.570 33.090 3.480 RESID 49 (K): H 8.755 8.755 9.228 -0.473 RESID 50 (G): N 108.996 108.996 110.265 -1.269 RESID 50 (G): CA 46.843 46.843 47.955 -1.112 RESID 50 (G): H 8.866 8.866 8.662 0.204 RESID 51 (K): N 126.155 126.155 121.075 5.080 RESID 51 (K): HA 3.970 3.970 4.082 -0.112 RESID 51 (K): CA 58.110 58.110 58.977 -0.868 RESID 51 (K): CB 32.619 32.619 31.971 0.648 RESID 51 (K): H 9.254 9.254 8.665 0.589 RESID 52 (E): N 116.496 116.496 119.573 -3.077 RESID 52 (E): HA 3.523 3.523 4.174 -0.651 RESID 52 (E): CA 59.390 59.390 59.426 -0.036 RESID 52 (E): CB 28.686 28.686 29.541 -0.855 RESID 52 (E): H 8.223 8.223 7.940 0.283 RESID 53 (N): N 119.000 119.000 117.044 1.956 RESID 53 (N): HA 4.384 4.384 5.023 -0.639 RESID 53 (N): CA 56.978 56.978 55.451 1.527 RESID 53 (N): CB 39.446 39.446 38.715 0.731 RESID 53 (N): H 6.840 6.840 8.646 -1.806 RESID 54 (R): N 118.480 118.480 118.303 0.177 RESID 54 (R): HA 3.769 3.769 4.385 -0.616 RESID 54 (R): CA 57.397 57.397 57.252 0.145 RESID 54 (R): CB 28.740 28.740 30.045 -1.305 RESID 54 (R): H 7.456 7.456 7.303 0.153 RESID 55 (L): N 118.688 118.688 122.476 -3.788 RESID 55 (L): HA 3.808 3.808 4.134 -0.326 RESID 55 (L): CA 58.459 58.459 57.697 0.762 RESID 55 (L): CB 40.120 40.120 41.434 -1.313 RESID 55 (L): H 7.843 7.843 8.257 -0.414 RESID 56 (C): N 115.905 115.905 117.718 -1.813 RESID 56 (C): HA 3.873 3.873 3.826 0.047 RESID 56 (C): CA 63.037 63.037 61.541 1.496 RESID 56 (C): CB 41.905 41.905 25.329 16.576 RESID 56 (C): H 7.752 7.752 8.100 -0.348 RESID 57 (Y): N 121.810 121.810 118.664 3.146 RESID 57 (Y): HA 4.143 4.143 4.352 -0.209 RESID 57 (Y): CA 61.315 61.315 60.586 0.729 RESID 57 (Y): CB 37.054 37.054 37.737 -0.683 RESID 57 (Y): H 7.911 7.911 8.026 -0.115 RESID 58 (Y): N 121.916 121.916 116.796 5.120 RESID 58 (Y): HA 4.375 4.375 4.306 0.069 RESID 58 (Y): CA 59.009 59.009 60.483 -1.474 RESID 58 (Y): CB 38.024 38.024 38.641 -0.617 RESID 58 (Y): H 8.334 8.334 7.332 1.002 RESID 59 (L): N 114.461 114.461 117.492 -3.031 RESID 59 (L): HA 4.120 4.120 3.964 0.156 RESID 59 (L): CA 55.229 55.229 56.554 -1.325 RESID 59 (L): CB 42.045 42.045 42.497 -0.452 RESID 59 (L): H 8.079 8.079 8.380 -0.301 RESID 60 (G): N 102.559 102.559 103.328 -0.769 RESID 60 (G): CA 45.572 45.572 44.681 0.891 RESID 60 (G): H 7.562 7.562 7.615 -0.053 RESID 61 (A): N 120.327 120.327 124.290 -3.963 RESID 61 (A): HA 4.401 4.401 4.762 -0.361 RESID 61 (A): CA 51.265 51.265 50.307 0.958 RESID 61 (A): CB 20.337 20.337 21.997 -1.660 RESID 61 (A): H 7.995 7.995 7.940 0.055 RESID 62 (T): N 106.895 106.895 109.863 -2.968 RESID 62 (T): HA 4.518 4.518 3.869 0.649 RESID 62 (T): CA 59.982 59.982 62.415 -2.433 RESID 62 (T): CB 70.540 70.540 68.578 1.962 RESID 62 (T): H 7.156 7.156 8.532 -1.376 RESID 63 (K): N 121.251 121.251 122.412 -1.161 RESID 63 (K): HA 4.097 4.097 4.211 -0.114 RESID 63 (K): CA 58.272 58.272 56.797 1.475 RESID 63 (K): CB 32.155 32.155 32.172 -0.017 RESID 63 (K): H 8.626 8.626 8.468 0.158 RESID 64 (D): N 116.607 116.607 118.826 -2.219 RESID 64 (D): HA 4.557 4.557 4.659 -0.102 RESID 64 (D): CA 53.902 53.902 54.672 -0.770 RESID 64 (D): CB 40.106 40.106 41.888 -1.782 RESID 64 (D): H 8.441 8.441 7.926 0.515 RESID 65 (A): N 122.486 122.486 121.730 0.756 RESID 65 (A): HA 4.085 4.085 4.545 -0.460 RESID 65 (A): CA 52.549 52.549 50.731 1.818 RESID 65 (A): CB 19.557 19.557 20.984 -1.427 RESID 65 (A): H 7.368 7.368 7.222 0.146 RESID 66 (A): N 124.171 124.171 119.523 4.648 RESID 66 (A): HA 4.444 4.444 4.193 0.251 RESID 66 (A): CA 52.471 52.471 52.352 0.119 RESID 66 (A): CB 19.265 19.265 19.033 0.232 RESID 66 (A): H 8.300 8.300 8.373 -0.073 RESID 67 (T): N 111.638 111.638 117.745 -6.107 RESID 67 (T): HA 4.496 4.496 4.160 0.336 RESID 67 (T): CA 60.881 60.881 64.240 -3.359 RESID 67 (T): CB 70.199 70.199 69.154 1.045 RESID 67 (T): H 7.730 7.730 8.364 -0.634 RESID 68 (K): N 121.732 121.732 122.305 -0.573 RESID 68 (K): HA 4.536 4.536 4.064 0.472 RESID 68 (K): CA 56.562 56.562 59.603 -3.041 RESID 68 (K): CB 33.099 33.099 32.242 0.857 RESID 68 (K): H 8.502 8.502 8.104 0.398 RESID 69 (I): HA 4.339 4.339 4.041 0.298 RESID 69 (I): CA 61.706 61.706 62.492 -0.785 RESID 69 (I): CB 37.800 37.800 37.617 0.183 RESID 70 (L): HA 4.131 4.131 4.301 -0.170 RESID 70 (L): CA 58.616 58.616 57.851 0.765 RESID 70 (L): CB 41.738 41.738 41.462 0.277 RESID 71 (S): HA 4.817 4.817 4.283 0.534 RESID 71 (S): CA 60.667 60.667 61.434 -0.767 RESID 71 (S): CB 62.646 62.646 62.688 -0.042 RESID 72 (E): HA 4.264 4.264 4.092 0.172 RESID 72 (E): CA 56.629 56.629 58.891 -2.262 RESID 72 (E): CB 28.247 28.247 29.621 -1.374 RESID 73 (V): N 114.786 114.786 118.981 -4.195 RESID 73 (V): HA 4.102 4.102 4.005 0.097 RESID 73 (V): CA 63.741 63.741 65.144 -1.403 RESID 73 (V): CB 33.265 33.265 31.994 1.271 RESID 73 (V): H 7.812 7.812 7.768 0.044 RESID 74 (T): HA 3.767 3.767 3.916 -0.148 RESID 74 (T): CA 65.584 65.584 66.304 -0.720 RESID 74 (T): CB 67.470 67.470 68.683 -1.213 RESID 75 (R): HA 4.246 4.246 4.130 0.116 RESID 75 (R): CA 61.383 61.383 60.328 1.055 RESID 75 (R): CB 28.620 28.620 27.536 1.084 RESID 76 (P): HA 4.485 4.485 4.257 0.228 RESID 76 (P): CA 65.697 65.697 65.787 -0.090 RESID 76 (P): CB 30.895 30.895 31.383 -0.488 RESID 77 (M): N 117.583 117.583 113.378 4.205 RESID 77 (M): HA 4.684 4.684 4.463 0.221 RESID 77 (M): CA 59.347 59.347 56.157 3.190 RESID 77 (M): CB 32.996 32.996 31.411 1.585 RESID 77 (M): H 7.685 7.685 8.278 -0.593 RESID 78 (S): N 114.578 114.578 114.375 0.203 RESID 78 (S): HA 4.226 4.226 4.376 -0.150 RESID 78 (S): CA 61.922 61.922 59.689 2.233 RESID 78 (S): CB 62.406 62.406 63.714 -1.308 RESID 78 (S): H 8.285 8.285 7.576 0.709 RESID 79 (V): N 111.248 111.248 118.090 -6.842 RESID 79 (V): HA 4.751 4.751 4.338 0.413 RESID 79 (V): CA 60.126 60.126 59.540 0.586 RESID 79 (V): CB 30.346 30.346 34.246 -3.900 RESID 79 (V): H 7.004 7.004 7.796 -0.792 RESID 80 (H): N 116.703 116.703 120.111 -3.408 RESID 80 (H): HA 4.116 4.116 4.617 -0.501 RESID 80 (H): CA 56.826 56.826 59.729 -2.903 RESID 80 (H): CB 25.889 25.889 30.252 -4.363 RESID 80 (H): H 8.289 8.289 8.610 -0.321 RESID 81 (M): N 120.978 120.978 116.034 4.944 RESID 81 (M): HA 4.512 4.512 4.397 0.115 RESID 81 (M): CA 55.007 55.007 55.711 -0.704 RESID 81 (M): CB 33.265 33.265 31.520 1.745 RESID 81 (M): H 8.006 8.006 8.345 -0.339 RESID 82 (P): HA 4.341 4.341 4.193 0.148 RESID 82 (P): CA 63.236 63.236 64.915 -1.679 RESID 82 (P): CB 32.663 32.663 30.916 1.747 RESID 83 (A): N 126.545 126.545 120.192 6.353 RESID 83 (A): HA 3.946 3.946 3.864 0.082 RESID 83 (A): CA 55.973 55.973 54.877 1.095 RESID 83 (A): CB 19.475 19.475 18.249 1.226 RESID 83 (A): H 9.196 9.196 7.859 1.337 RESID 84 (M): N 114.734 114.734 117.363 -2.629 RESID 84 (M): HA 4.024 4.024 4.221 -0.197 RESID 84 (M): CA 58.812 58.812 58.162 0.650 RESID 84 (M): CB 32.242 32.242 31.898 0.344 RESID 84 (M): H 9.289 9.289 7.990 1.299 RESID 85 (K): N 116.490 116.490 119.289 -2.799 RESID 85 (K): HA 4.174 4.174 4.402 -0.228 RESID 85 (K): CA 58.116 58.116 58.544 -0.428 RESID 85 (K): CB 31.793 31.793 31.818 -0.025 RESID 85 (K): H 6.997 6.997 8.376 -1.379 RESID 86 (I): N 120.561 120.561 120.118 0.443 RESID 86 (I): HA 3.615 3.615 3.673 -0.058 RESID 86 (I): CA 66.278 66.278 64.803 1.475 RESID 86 (I): CB 37.520 37.520 37.631 -0.111 RESID 86 (I): H 7.875 7.875 7.592 0.283 RESID 87 (C): N 117.323 117.323 119.409 -2.086 RESID 87 (C): HA 4.076 4.076 4.115 -0.039 RESID 87 (C): CA 61.060 61.060 61.763 -0.703 RESID 87 (C): CB 42.733 42.733 25.949 16.784 RESID 87 (C): H 8.643 8.643 7.741 0.902 RESID 88 (E): N 118.070 118.070 119.703 -1.633 RESID 88 (E): HA 3.948 3.948 3.991 -0.043 RESID 88 (E): CA 59.763 59.763 58.943 0.820 RESID 88 (E): CB 29.764 29.764 29.669 0.094 RESID 88 (E): H 8.045 8.045 7.902 0.143 RESID 89 (K): N 119.719 119.719 117.447 2.272 RESID 89 (K): HA 4.138 4.138 4.167 -0.029 RESID 89 (K): CA 59.130 59.130 58.529 0.601 RESID 89 (K): CB 31.703 31.703 32.462 -0.759 RESID 89 (K): H 7.530 7.530 8.210 -0.680 RESID 90 (L): N 119.550 119.550 121.888 -2.338 RESID 90 (L): HA 3.965 3.965 4.053 -0.088 RESID 90 (L): CA 57.343 57.343 57.397 -0.054 RESID 90 (L): CB 40.991 40.991 41.725 -0.734 RESID 90 (L): H 8.422 8.422 8.194 0.228 RESID 91 (K): N 119.180 119.180 117.806 1.374 RESID 91 (K): HA 3.862 3.862 4.302 -0.440 RESID 91 (K): CA 58.605 58.605 58.817 -0.212 RESID 91 (K): CB 32.477 32.477 32.032 0.445 RESID 91 (K): H 8.218 8.218 7.637 0.581 RESID 92 (K): N 113.632 113.632 116.813 -3.181 RESID 92 (K): HA 4.053 4.053 4.201 -0.148 RESID 92 (K): CA 57.558 57.558 57.000 0.558 RESID 92 (K): CB 31.934 31.934 32.254 -0.320 RESID 92 (K): H 6.984 6.984 7.425 -0.441 RESID 93 (L): N 119.104 119.104 118.816 0.288 RESID 93 (L): HA 4.290 4.290 4.395 -0.105 RESID 93 (L): CA 56.104 56.104 56.078 0.026 RESID 93 (L): CB 42.102 42.102 43.671 -1.569 RESID 93 (L): H 7.456 7.456 7.702 -0.246 RESID 94 (D): N 116.790 116.790 119.046 -2.256 RESID 94 (D): HA 4.556 4.556 4.811 -0.255 RESID 94 (D): CA 54.366 54.366 53.632 0.734 RESID 94 (D): CB 41.173 41.173 42.389 -1.216 RESID 94 (D): H 7.911 7.911 8.341 -0.430 RESID 95 (S): N 122.399 122.399 121.697 0.702 RESID 95 (S): HA 4.186 4.186 4.334 -0.148 RESID 95 (S): CA 61.472 61.472 60.669 0.803 RESID 95 (S): CB 62.568 62.568 63.558 -0.990 RESID 95 (S): H 8.894 8.894 8.828 0.066 RESID 96 (Q): N 120.800 120.800 121.942 -1.142 RESID 96 (Q): HA 3.862 3.862 4.107 -0.245 RESID 96 (Q): CA 58.151 58.151 58.068 0.083 RESID 96 (Q): CB 28.417 28.417 28.574 -0.157 RESID 96 (Q): H 8.610 8.610 7.837 0.773 RESID 97 (I): N 117.387 117.387 119.467 -2.080 RESID 97 (I): HA 3.399 3.399 3.426 -0.027 RESID 97 (I): CA 65.831 65.831 65.043 0.787 RESID 97 (I): CB 38.274 38.274 37.828 0.446 RESID 97 (I): H 7.470 7.470 8.539 -1.069 RESID 98 (C): N 113.485 113.485 119.000 -5.515 RESID 98 (C): HA 5.071 5.071 4.232 0.839 RESID 98 (C): CA 61.973 61.973 60.494 1.479 RESID 98 (C): CB 48.586 48.586 27.064 21.522 RESID 98 (C): H 7.410 7.410 7.398 0.012 RESID 99 (E): N 119.123 119.123 118.264 0.859 RESID 99 (E): HA 4.323 4.323 4.458 -0.135 RESID 99 (E): CA 56.726 56.726 55.210 1.516 RESID 99 (E): CB 29.979 29.979 28.311 1.668 RESID 99 (E): H 7.308 7.308 7.870 -0.562 RESID 100 (L): N 115.771 115.771 123.195 -7.424 RESID 100 (L): HA 4.297 4.297 4.178 0.118 RESID 100 (L): CA 55.682 55.682 53.490 2.192 RESID 100 (L): CB 42.961 42.961 40.847 2.114 RESID 100 (L): H 6.496 6.496 7.450 -0.954 RESID 101 (K): N 125.672 125.672 120.192 5.480 RESID 101 (K): HA 4.594 4.594 3.872 0.722 RESID 101 (K): CA 55.350 55.350 55.414 -0.064 RESID 101 (K): CB 35.723 35.723 32.328 3.395 RESID 101 (K): H 8.575 8.575 7.245 1.330 RESID 102 (Y): N 120.395 120.395 122.217 -1.822 RESID 102 (Y): HA 4.382 4.382 4.227 0.155 RESID 102 (Y): CA 60.024 60.024 59.749 0.275 RESID 102 (Y): CB 38.328 38.328 37.769 0.559 RESID 102 (Y): H 8.756 8.756 8.311 0.445 RESID 103 (E): N 121.550 121.550 119.138 2.412 RESID 103 (E): HA 4.392 4.392 3.978 0.414 RESID 103 (E): CA 56.327 56.327 57.358 -1.031 RESID 103 (E): CB 30.302 30.302 27.454 2.848 RESID 103 (E): H 8.835 8.835 8.806 0.029 RESID 104 (K): N 122.957 122.957 120.865 2.092 RESID 104 (K): HA 4.461 4.461 4.275 0.186 RESID 104 (K): CA 56.274 56.274 55.842 0.432 RESID 104 (K): CB 33.047 33.047 30.910 2.137 RESID 104 (K): H 8.490 8.490 7.913 0.577 N HA C CA CB H RESID 3 (A): 4.731 -0.294 ----- 1.212 -1.403 -0.557 RESID 4 (G): 1.036 ----- ----- -0.910 ----- 0.661 RESID 5 (G): -4.810 ----- ----- 0.016 ----- 0.057 RESID 6 (R): 1.558 -0.255 ----- 0.953 -0.887 0.095 RESID 7 (P): ----- -0.228 ----- 0.878 1.004 ----- RESID 8 (G): -0.427 ----- ----- -1.247 ----- 0.429 RESID 9 (A): 4.831 0.122 ----- -1.012 0.336 0.217 RESID 10 (D): 2.330 -0.019 ----- -0.605 0.037 0.113 RESID 11 (C): ----- 0.360 ----- -7.629 13.507 ----- RESID 12 (E): ----- -0.357 ----- 3.561 1.618 ----- RESID 13 (V): -4.119 -0.007 ----- -1.607 0.381 -1.386 RESID 14 (C): ----- -0.056 ----- -1.137 15.171 ----- RESID 15 (K): ----- 0.011 ----- -1.573 0.263 ----- RESID 16 (E): ----- 0.220 ----- -0.433 -0.037 -0.369 RESID 17 (F): -0.103 -0.078 ----- 0.370 1.267 1.022 RESID 18 (L): -2.891 0.138 ----- -0.395 -0.410 0.378 RESID 19 (N): 0.264 0.508 ----- -0.390 -0.545 0.218 RESID 20 (R): 3.869 0.023 ----- 0.651 0.319 0.434 RESID 21 (F): -0.166 0.384 ----- -1.463 -0.072 0.079 RESID 22 (Y): -0.302 0.062 ----- -0.467 -0.182 0.224 RESID 23 (K): -1.092 -0.063 ----- 1.215 0.740 -0.447 RESID 24 (S): -2.916 0.150 ----- -1.097 0.059 -0.675 RESID 25 (L): -2.771 -0.299 ----- -0.133 0.724 0.190 RESID 26 (I): 0.078 0.330 ----- 0.031 0.738 0.549 RESID 27 (D): 2.230 0.009 ----- 0.339 -1.073 0.882 RESID 28 (R): -1.810 -0.004 ----- 0.146 0.747 -0.304 RESID 29 (G): 2.209 ----- ----- 1.270 ----- 0.038 RESID 30 (V): -2.548 -0.544 ----- 1.949 2.222 -0.180 RESID 31 (N): 4.030 -0.036 ----- 1.690 -1.073 1.089 RESID 32 (F): 7.589 -0.074 ----- -2.023 -1.454 -0.317 RESID 33 (S): -3.471 0.336 ----- -2.400 1.749 -0.559 RESID 34 (L): -4.671 -0.162 ----- 1.177 0.704 0.266 RESID 35 (D): -2.228 -0.032 ----- -0.777 -0.628 -0.156 RESID 36 (T): 0.899 -0.094 ----- -0.362 -0.207 0.366 RESID 37 (I): -1.463 -0.396 ----- -0.013 -0.476 -0.202 RESID 38 (E): -2.544 -0.227 ----- 1.075 0.386 -0.198 RESID 39 (K): -2.632 -0.125 ----- 0.900 0.202 -0.110 RESID 40 (E): -2.192 -0.084 ----- -0.801 -1.038 0.331 RESID 41 (L): 4.671 -0.358 ----- -0.264 -1.413 0.374 RESID 42 (I): 0.427 0.019 ----- 0.316 0.087 0.066 RESID 43 (S): -2.101 0.058 ----- -0.603 -0.396 -0.455 RESID 44 (F): 2.853 0.071 ----- -0.265 1.330 0.117 RESID 45 (C): -7.262 0.244 ----- -3.511 16.468 -0.087 RESID 46 (L): 7.103 -0.165 ----- 2.096 0.146 0.099 RESID 47 (D): -0.948 0.203 ----- -0.945 -1.291 -0.050 RESID 48 (T): -5.849 0.344 ----- -0.588 3.472 -0.252 RESID 49 (K): -1.050 0.225 ----- -0.656 3.480 -0.473 RESID 50 (G): -1.269 ----- ----- -1.112 ----- 0.204 RESID 51 (K): 5.080 -0.112 ----- -0.868 0.648 0.589 RESID 52 (E): -3.077 -0.651 ----- -0.036 -0.855 0.283 RESID 53 (N): 1.956 -0.639 ----- 1.527 0.731 -1.806 RESID 54 (R): 0.177 -0.616 ----- 0.145 -1.305 0.153 RESID 55 (L): -3.788 -0.326 ----- 0.762 -1.313 -0.414 RESID 56 (C): -1.813 0.047 ----- 1.496 16.576 -0.348 RESID 57 (Y): 3.146 -0.209 ----- 0.729 -0.683 -0.115 RESID 58 (Y): 5.120 0.069 ----- -1.474 -0.617 1.002 RESID 59 (L): -3.031 0.156 ----- -1.325 -0.452 -0.301 RESID 60 (G): -0.769 ----- ----- 0.891 ----- -0.053 RESID 61 (A): -3.963 -0.361 ----- 0.958 -1.660 0.055 RESID 62 (T): -2.968 0.649 ----- -2.433 1.962 -1.376 RESID 63 (K): -1.161 -0.114 ----- 1.475 -0.017 0.158 RESID 64 (D): -2.219 -0.102 ----- -0.770 -1.782 0.515 RESID 65 (A): 0.756 -0.460 ----- 1.818 -1.427 0.146 RESID 66 (A): 4.648 0.251 ----- 0.119 0.232 -0.073 RESID 67 (T): -6.107 0.336 ----- -3.359 1.045 -0.634 RESID 68 (K): -0.573 0.472 ----- -3.041 0.857 0.398 RESID 69 (I): ----- 0.298 ----- -0.785 0.183 ----- RESID 70 (L): ----- -0.170 ----- 0.765 0.277 ----- RESID 71 (S): ----- 0.534 ----- -0.767 -0.042 ----- RESID 72 (E): ----- 0.172 ----- -2.262 -1.374 ----- RESID 73 (V): -4.195 0.097 ----- -1.403 1.271 0.044 RESID 74 (T): ----- -0.148 ----- -0.720 -1.213 ----- RESID 75 (R): ----- 0.116 ----- 1.055 1.084 ----- RESID 76 (P): ----- 0.228 ----- -0.090 -0.488 ----- RESID 77 (M): 4.205 0.221 ----- 3.190 1.585 -0.593 RESID 78 (S): 0.203 -0.150 ----- 2.233 -1.308 0.709 RESID 79 (V): -6.842 0.413 ----- 0.586 -3.900 -0.792 RESID 80 (H): -3.408 -0.501 ----- -2.903 -4.363 -0.321 RESID 81 (M): 4.944 0.115 ----- -0.704 1.745 -0.339 RESID 82 (P): ----- 0.148 ----- -1.679 1.747 ----- RESID 83 (A): 6.353 0.082 ----- 1.095 1.226 1.337 RESID 84 (M): -2.629 -0.197 ----- 0.650 0.344 1.299 RESID 85 (K): -2.799 -0.228 ----- -0.428 -0.025 -1.379 RESID 86 (I): 0.443 -0.058 ----- 1.475 -0.111 0.283 RESID 87 (C): -2.086 -0.039 ----- -0.703 16.784 0.902 RESID 88 (E): -1.633 -0.043 ----- 0.820 0.094 0.143 RESID 89 (K): 2.272 -0.029 ----- 0.601 -0.759 -0.680 RESID 90 (L): -2.338 -0.088 ----- -0.054 -0.734 0.228 RESID 91 (K): 1.374 -0.440 ----- -0.212 0.445 0.581 RESID 92 (K): -3.181 -0.148 ----- 0.558 -0.320 -0.441 RESID 93 (L): 0.288 -0.105 ----- 0.026 -1.569 -0.246 RESID 94 (D): -2.256 -0.255 ----- 0.734 -1.216 -0.430 RESID 95 (S): 0.702 -0.148 ----- 0.803 -0.990 0.066 RESID 96 (Q): -1.142 -0.245 ----- 0.083 -0.157 0.773 RESID 97 (I): -2.080 -0.027 ----- 0.787 0.446 -1.069 RESID 98 (C): -5.515 0.839 ----- 1.479 21.522 0.012 RESID 99 (E): 0.859 -0.135 ----- 1.516 1.668 -0.562 RESID 100 (L): -7.424 0.118 ----- 2.192 2.114 -0.954 RESID 101 (K): 5.480 0.722 ----- -0.064 3.395 1.330 RESID 102 (Y): -1.822 0.155 ----- 0.275 0.559 0.445 RESID 103 (E): 2.412 0.414 ----- -1.031 2.848 0.029 RESID 104 (K): 2.092 0.186 ----- 0.432 2.137 0.577 DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 89 Average Difference: 0.352 +/- 3.416 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 107 Average Difference: -0.022 +/- 0.286 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: 1.509 ppm Count: 103 Average Difference: 0.108 +/- 1.513 ppm DATA CS_STAT_INFO CB RMS: 4.393 ppm Count: 97 Average Difference: -1.142 +/- 4.264 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 90 Average Difference: -0.010 +/- 0.596 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 123.034 -1.444 RESID 2 (E): HA 4.294 4.294 4.644 -0.350 RESID 2 (E): CA 56.517 56.517 56.041 0.476 RESID 2 (E): CB 30.151 30.151 32.965 -2.814 RESID 2 (E): H 8.621 8.621 8.544 0.076 RESID 3 (A): N 125.815 125.815 124.434 1.381 RESID 3 (A): HA 4.366 4.366 4.586 -0.220 RESID 3 (A): CA 52.657 52.657 51.800 0.857 RESID 3 (A): CB 18.947 18.947 20.977 -2.030 RESID 3 (A): H 8.598 8.598 8.344 0.254 RESID 4 (G): N 108.386 108.386 106.962 1.424 RESID 4 (G): CA 45.137 45.137 45.055 0.082 RESID 4 (G): H 8.487 8.487 8.432 0.055 RESID 5 (G): N 108.367 108.367 109.507 -1.140 RESID 5 (G): CA 44.754 44.754 45.626 -0.872 RESID 5 (G): H 8.274 8.274 8.560 -0.286 RESID 6 (R): N 121.577 121.577 121.536 0.041 RESID 6 (R): HA 4.675 4.675 4.772 -0.097 RESID 6 (R): CA 53.881 53.881 52.366 1.515 RESID 6 (R): CB 30.135 30.135 31.048 -0.913 RESID 6 (R): H 8.297 8.297 7.966 0.331 RESID 7 (P): HA 4.491 4.491 4.661 -0.170 RESID 7 (P): CA 63.353 63.353 62.684 0.669 RESID 7 (P): CB 32.047 32.047 30.936 1.111 RESID 8 (G): N 109.658 109.658 108.334 1.324 RESID 8 (G): CA 45.088 45.088 46.496 -1.408 RESID 8 (G): H 8.660 8.660 8.190 0.470 RESID 9 (A): N 123.995 123.995 119.351 4.644 RESID 9 (A): HA 4.440 4.440 4.324 0.116 RESID 9 (A): CA 51.797 51.797 53.266 -1.469 RESID 9 (A): CB 19.279 19.279 18.587 0.692 RESID 9 (A): H 8.200 8.200 8.034 0.166 RESID 10 (D): N 119.834 119.834 117.984 1.850 RESID 10 (D): HA 4.657 4.657 4.673 -0.016 RESID 10 (D): CA 54.540 54.540 54.430 0.110 RESID 10 (D): CB 41.506 41.506 42.167 -0.661 RESID 10 (D): H 8.290 8.290 8.175 0.115 RESID 11 (C): HA 4.630 4.630 4.811 -0.181 RESID 11 (C): CA 54.758 54.758 57.453 -2.695 RESID 11 (C): CB 40.460 40.460 29.065 11.395 RESID 12 (E): HA 3.964 3.964 3.988 -0.024 RESID 12 (E): CA 61.377 61.377 60.210 1.167 RESID 12 (E): CB 31.255 31.255 29.709 1.546 RESID 13 (V): N 117.224 117.224 119.491 -2.267 RESID 13 (V): HA 3.746 3.746 3.654 0.092 RESID 13 (V): CA 65.046 65.046 65.787 -0.741 RESID 13 (V): CB 31.218 31.218 30.863 0.355 RESID 13 (V): H 7.040 7.040 8.230 -1.190 RESID 14 (C): HA 4.085 4.085 4.099 -0.014 RESID 14 (C): CA 61.445 61.445 62.610 -1.165 RESID 14 (C): CB 41.219 41.219 25.818 15.401 RESID 15 (K): HA 4.059 4.059 4.026 0.033 RESID 15 (K): CA 57.571 57.571 59.574 -2.003 RESID 15 (K): CB 32.250 32.250 31.886 0.364 RESID 16 (E): HA 4.331 4.331 4.268 0.063 RESID 16 (E): CA 59.174 59.174 59.388 -0.214 RESID 16 (E): CB 29.406 29.406 29.187 0.219 RESID 16 (E): H 8.098 8.098 8.737 -0.639 RESID 17 (F): N 120.745 120.745 121.613 -0.868 RESID 17 (F): HA 4.315 4.315 4.408 -0.093 RESID 17 (F): CA 62.514 62.514 61.775 0.739 RESID 17 (F): CB 40.513 40.513 39.224 1.289 RESID 17 (F): H 9.126 9.126 8.137 0.989 RESID 18 (L): N 115.787 115.787 119.725 -3.938 RESID 18 (L): HA 4.143 4.143 3.660 0.483 RESID 18 (L): CA 57.877 57.877 58.263 -0.386 RESID 18 (L): CB 40.952 40.952 41.231 -0.279 RESID 18 (L): H 8.505 8.505 7.954 0.551 RESID 19 (N): N 117.635 117.635 117.914 -0.279 RESID 19 (N): HA 4.876 4.876 4.335 0.541 RESID 19 (N): CA 56.474 56.474 57.162 -0.688 RESID 19 (N): CB 38.328 38.328 38.415 -0.087 RESID 19 (N): H 8.405 8.405 8.713 -0.308 RESID 20 (R): N 122.851 122.851 119.809 3.042 RESID 20 (R): HA 4.117 4.117 4.261 -0.144 RESID 20 (R): CA 60.289 60.289 59.362 0.927 RESID 20 (R): CB 30.455 30.455 30.220 0.235 RESID 20 (R): H 8.325 8.325 8.213 0.112 RESID 21 (F): N 121.774 121.774 121.469 0.305 RESID 21 (F): HA 3.280 3.280 3.349 -0.069 RESID 21 (F): CA 59.011 59.011 60.911 -1.900 RESID 21 (F): CB 38.011 38.011 38.292 -0.281 RESID 21 (F): H 8.438 8.438 7.758 0.680 RESID 22 (Y): N 119.937 119.937 120.534 -0.597 RESID 22 (Y): HA 3.789 3.789 3.896 -0.107 RESID 22 (Y): CA 61.652 61.652 61.438 0.214 RESID 22 (Y): CB 38.274 38.274 38.421 -0.147 RESID 22 (Y): H 8.708 8.708 8.704 0.004 RESID 23 (K): N 116.431 116.431 117.245 -0.814 RESID 23 (K): HA 3.859 3.859 3.869 -0.010 RESID 23 (K): CA 59.143 59.143 58.604 0.539 RESID 23 (K): CB 32.217 32.217 31.886 0.331 RESID 23 (K): H 7.928 7.928 7.699 0.229 RESID 24 (S): N 113.888 113.888 117.873 -3.985 RESID 24 (S): HA 4.325 4.325 4.126 0.199 RESID 24 (S): CA 61.016 61.016 62.048 -1.032 RESID 24 (S): CB 62.837 62.837 62.855 -0.018 RESID 24 (S): H 7.665 7.665 8.185 -0.520 RESID 25 (L): N 119.663 119.663 122.330 -2.667 RESID 25 (L): HA 3.679 3.679 3.777 -0.098 RESID 25 (L): CA 57.505 57.505 57.956 -0.451 RESID 25 (L): CB 41.902 41.902 41.372 0.530 RESID 25 (L): H 7.573 7.573 8.101 -0.528 RESID 26 (I): N 119.781 119.781 117.827 1.954 RESID 26 (I): HA 3.856 3.856 3.637 0.219 RESID 26 (I): CA 63.549 63.549 62.767 0.782 RESID 26 (I): CB 37.305 37.305 36.624 0.681 RESID 26 (I): H 8.094 8.094 7.173 0.921 RESID 27 (D): N 122.421 122.421 121.108 1.313 RESID 27 (D): HA 4.376 4.376 4.326 0.050 RESID 27 (D): CA 57.020 57.020 56.815 0.205 RESID 27 (D): CB 40.080 40.080 41.020 -0.940 RESID 27 (D): H 9.091 9.091 8.064 1.027 RESID 28 (R): N 115.349 115.349 117.215 -1.866 RESID 28 (R): HA 4.305 4.305 4.207 0.098 RESID 28 (R): CA 56.498 56.498 56.989 -0.491 RESID 28 (R): CB 31.613 31.613 30.835 0.778 RESID 28 (R): H 7.587 7.587 8.148 -0.561 RESID 29 (G): N 109.999 109.999 106.283 3.716 RESID 29 (G): CA 46.661 46.661 45.015 1.646 RESID 29 (G): H 7.909 7.909 7.818 0.091 RESID 30 (V): N 118.740 118.740 121.921 -3.181 RESID 30 (V): HA 3.759 3.759 4.103 -0.344 RESID 30 (V): CA 62.470 62.470 62.413 0.057 RESID 30 (V): CB 32.326 32.326 32.102 0.224 RESID 30 (V): H 7.701 7.701 7.359 0.342 RESID 31 (N): N 123.250 123.250 124.438 -1.188 RESID 31 (N): HA 4.713 4.713 4.688 0.025 RESID 31 (N): CA 53.488 53.488 52.501 0.987 RESID 31 (N): CB 39.211 39.211 39.645 -0.434 RESID 31 (N): H 8.498 8.498 8.134 0.364 RESID 32 (F): N 126.076 126.076 115.583 10.493 RESID 32 (F): HA 4.138 4.138 4.100 0.038 RESID 32 (F): CA 58.647 58.647 60.895 -2.248 RESID 32 (F): CB 36.779 36.779 37.901 -1.121 RESID 32 (F): H 8.783 8.783 8.614 0.169 RESID 33 (S): N 115.958 115.958 118.032 -2.074 RESID 33 (S): HA 4.736 4.736 4.447 0.289 RESID 33 (S): CA 56.745 56.745 59.181 -2.436 RESID 33 (S): CB 64.899 64.899 63.409 1.490 RESID 33 (S): H 7.699 7.699 8.337 -0.638 RESID 34 (L): N 124.359 124.359 128.595 -4.236 RESID 34 (L): HA 3.853 3.853 4.102 -0.249 RESID 34 (L): CA 59.671 59.671 58.423 1.248 RESID 34 (L): CB 41.546 41.546 40.884 0.662 RESID 34 (L): H 8.935 8.935 8.925 0.010 RESID 35 (D): N 115.345 115.345 117.297 -1.952 RESID 35 (D): HA 4.378 4.378 4.397 -0.019 RESID 35 (D): CA 56.858 56.858 57.866 -1.008 RESID 35 (D): CB 40.160 40.160 40.816 -0.656 RESID 35 (D): H 8.575 8.575 8.794 -0.219 RESID 36 (T): N 116.789 116.789 117.260 -0.471 RESID 36 (T): HA 4.015 4.015 4.250 -0.235 RESID 36 (T): CA 66.069 66.069 66.395 -0.327 RESID 36 (T): CB 68.780 68.780 68.930 -0.150 RESID 36 (T): H 7.593 7.593 7.431 0.162 RESID 37 (I): N 120.685 120.685 122.052 -1.367 RESID 37 (I): HA 3.369 3.369 3.736 -0.367 RESID 37 (I): CA 65.800 65.800 65.987 -0.187 RESID 37 (I): CB 37.091 37.091 37.547 -0.456 RESID 37 (I): H 8.436 8.436 8.710 -0.274 RESID 38 (E): N 118.792 118.792 120.357 -1.565 RESID 38 (E): HA 3.678 3.678 3.970 -0.292 RESID 38 (E): CA 61.060 61.060 59.781 1.280 RESID 38 (E): CB 29.871 29.871 29.575 0.296 RESID 38 (E): H 8.122 8.122 8.388 -0.266 RESID 39 (K): N 116.986 116.986 120.156 -3.170 RESID 39 (K): HA 3.961 3.961 4.046 -0.085 RESID 39 (K): CA 59.746 59.746 59.308 0.438 RESID 39 (K): CB 32.310 32.310 32.187 0.123 RESID 39 (K): H 7.586 7.586 7.893 -0.307 RESID 40 (E): N 117.892 117.892 119.452 -1.560 RESID 40 (E): HA 4.205 4.205 4.253 -0.048 RESID 40 (E): CA 58.359 58.359 59.268 -0.909 RESID 40 (E): CB 28.579 28.579 29.613 -1.034 RESID 40 (E): H 8.690 8.690 8.169 0.521 RESID 41 (L): N 125.830 125.830 120.993 4.837 RESID 41 (L): HA 3.547 3.547 3.684 -0.137 RESID 41 (L): CA 57.828 57.828 58.171 -0.343 RESID 41 (L): CB 40.338 40.338 41.638 -1.300 RESID 41 (L): H 8.978 8.978 8.440 0.538 RESID 42 (I): N 119.900 119.900 119.972 -0.072 RESID 42 (I): HA 3.584 3.584 3.618 -0.034 RESID 42 (I): CA 65.832 65.832 65.329 0.504 RESID 42 (I): CB 37.790 37.790 37.895 -0.105 RESID 42 (I): H 7.884 7.884 8.038 -0.154 RESID 43 (S): N 114.071 114.071 116.165 -2.094 RESID 43 (S): HA 4.277 4.277 4.151 0.126 RESID 43 (S): CA 61.598 61.598 62.417 -0.819 RESID 43 (S): CB 62.767 62.767 63.289 -0.522 RESID 43 (S): H 7.791 7.791 8.329 -0.538 RESID 44 (F): N 125.036 125.036 123.246 1.790 RESID 44 (F): HA 4.329 4.329 4.400 -0.071 RESID 44 (F): CA 61.257 61.257 62.222 -0.965 RESID 44 (F): CB 40.631 40.631 39.324 1.307 RESID 44 (F): H 9.060 9.060 8.964 0.096 RESID 45 (C): N 112.824 112.824 118.616 -5.792 RESID 45 (C): HA 4.606 4.606 4.367 0.239 RESID 45 (C): CA 59.236 59.236 62.809 -3.573 RESID 45 (C): CB 42.623 42.623 25.996 16.627 RESID 45 (C): H 8.254 8.254 8.555 -0.301 RESID 46 (L): N 123.875 123.875 118.074 5.801 RESID 46 (L): HA 4.175 4.175 4.211 -0.036 RESID 46 (L): CA 58.151 58.151 56.756 1.395 RESID 46 (L): CB 42.252 42.252 42.230 0.022 RESID 46 (L): H 7.776 7.776 7.759 0.017 RESID 47 (D): N 116.880 116.880 118.699 -1.819 RESID 47 (D): HA 4.910 4.910 4.597 0.313 RESID 47 (D): CA 53.585 53.585 54.178 -0.593 RESID 47 (D): CB 40.375 40.375 39.881 0.494 RESID 47 (D): H 7.852 7.852 8.106 -0.254 RESID 48 (T): N 108.053 108.053 115.183 -7.130 RESID 48 (T): HA 4.461 4.461 4.405 0.056 RESID 48 (T): CA 60.844 60.844 60.759 0.085 RESID 48 (T): CB 73.395 73.395 71.153 2.242 RESID 48 (T): H 7.139 7.139 7.695 -0.556 RESID 49 (K): N 118.308 118.308 119.793 -1.485 RESID 49 (K): HA 4.718 4.718 4.602 0.116 RESID 49 (K): CA 54.044 54.044 54.331 -0.288 RESID 49 (K): CB 36.570 36.570 33.164 3.406 RESID 49 (K): H 8.755 8.755 8.944 -0.189 RESID 50 (G): N 108.996 108.996 110.420 -1.424 RESID 50 (G): CA 46.843 46.843 47.921 -1.078 RESID 50 (G): H 8.866 8.866 8.668 0.198 RESID 51 (K): N 126.155 126.155 121.102 5.053 RESID 51 (K): HA 3.970 3.970 4.111 -0.141 RESID 51 (K): CA 58.110 58.110 58.849 -0.739 RESID 51 (K): CB 32.619 32.619 31.863 0.756 RESID 51 (K): H 9.254 9.254 8.797 0.457 RESID 52 (E): N 116.496 116.496 119.736 -3.240 RESID 52 (E): HA 3.523 3.523 4.039 -0.516 RESID 52 (E): CA 59.390 59.390 59.690 -0.300 RESID 52 (E): CB 28.686 28.686 29.864 -1.178 RESID 52 (E): H 8.223 8.223 8.015 0.208 RESID 53 (N): N 119.000 119.000 118.845 0.155 RESID 53 (N): HA 4.384 4.384 4.704 -0.320 RESID 53 (N): CA 56.978 56.978 55.687 1.291 RESID 53 (N): CB 39.446 39.446 38.608 0.838 RESID 53 (N): H 6.840 6.840 8.686 -1.846 RESID 54 (R): N 118.480 118.480 119.459 -0.979 RESID 54 (R): HA 3.769 3.769 4.399 -0.630 RESID 54 (R): CA 57.397 57.397 58.062 -0.665 RESID 54 (R): CB 28.740 28.740 30.087 -1.347 RESID 54 (R): H 7.456 7.456 8.355 -0.899 RESID 55 (L): N 118.688 118.688 121.448 -2.760 RESID 55 (L): HA 3.808 3.808 4.314 -0.506 RESID 55 (L): CA 58.459 58.459 57.907 0.552 RESID 55 (L): CB 40.120 40.120 41.951 -1.831 RESID 55 (L): H 7.843 7.843 7.665 0.178 RESID 56 (C): N 115.905 115.905 116.720 -0.815 RESID 56 (C): HA 3.873 3.873 3.938 -0.065 RESID 56 (C): CA 63.037 63.037 61.689 1.348 RESID 56 (C): CB 41.905 41.905 24.494 17.411 RESID 56 (C): H 7.752 7.752 7.857 -0.105 RESID 57 (Y): N 121.810 121.810 119.482 2.328 RESID 57 (Y): HA 4.143 4.143 4.022 0.121 RESID 57 (Y): CA 61.315 61.315 61.549 -0.234 RESID 57 (Y): CB 37.054 37.054 37.691 -0.637 RESID 57 (Y): H 7.911 7.911 7.605 0.306 RESID 58 (Y): N 121.916 121.916 116.771 5.145 RESID 58 (Y): HA 4.375 4.375 4.370 0.005 RESID 58 (Y): CA 59.009 59.009 60.480 -1.472 RESID 58 (Y): CB 38.024 38.024 38.356 -0.332 RESID 58 (Y): H 8.334 8.334 7.583 0.751 RESID 59 (L): N 114.461 114.461 117.083 -2.622 RESID 59 (L): HA 4.120 4.120 3.906 0.214 RESID 59 (L): CA 55.229 55.229 56.646 -1.417 RESID 59 (L): CB 42.045 42.045 42.343 -0.298 RESID 59 (L): H 8.079 8.079 7.945 0.134 RESID 60 (G): N 102.559 102.559 103.847 -1.288 RESID 60 (G): CA 45.572 45.572 45.237 0.335 RESID 60 (G): H 7.562 7.562 8.043 -0.481 RESID 61 (A): N 120.327 120.327 126.753 -6.426 RESID 61 (A): HA 4.401 4.401 4.315 0.086 RESID 61 (A): CA 51.265 51.265 51.779 -0.514 RESID 61 (A): CB 20.337 20.337 17.589 2.748 RESID 61 (A): H 7.995 7.995 7.798 0.197 RESID 62 (T): N 106.895 106.895 116.643 -9.748 RESID 62 (T): HA 4.518 4.518 4.330 0.188 RESID 62 (T): CA 59.982 59.982 61.160 -1.179 RESID 62 (T): CB 70.540 70.540 71.659 -1.119 RESID 62 (T): H 7.156 7.156 7.957 -0.801 RESID 63 (K): N 121.251 121.251 123.547 -2.296 RESID 63 (K): HA 4.097 4.097 4.223 -0.126 RESID 63 (K): CA 58.272 58.272 57.718 0.555 RESID 63 (K): CB 32.155 32.155 32.137 0.018 RESID 63 (K): H 8.626 8.626 8.707 -0.081 RESID 64 (D): N 116.607 116.607 118.004 -1.397 RESID 64 (D): HA 4.557 4.557 4.726 -0.169 RESID 64 (D): CA 53.902 53.902 53.950 -0.048 RESID 64 (D): CB 40.106 40.106 41.323 -1.217 RESID 64 (D): H 8.441 8.441 7.925 0.516 RESID 65 (A): N 122.486 122.486 121.620 0.866 RESID 65 (A): HA 4.085 4.085 4.593 -0.508 RESID 65 (A): CA 52.549 52.549 50.559 1.990 RESID 65 (A): CB 19.557 19.557 22.181 -2.624 RESID 65 (A): H 7.368 7.368 7.392 -0.024 RESID 66 (A): N 124.171 124.171 122.239 1.932 RESID 66 (A): HA 4.444 4.444 4.499 -0.055 RESID 66 (A): CA 52.471 52.471 51.749 0.722 RESID 66 (A): CB 19.265 19.265 18.972 0.293 RESID 66 (A): H 8.300 8.300 8.680 -0.380 RESID 67 (T): N 111.638 111.638 118.721 -7.083 RESID 67 (T): HA 4.496 4.496 4.110 0.386 RESID 67 (T): CA 60.881 60.881 64.221 -3.340 RESID 67 (T): CB 70.199 70.199 68.976 1.223 RESID 67 (T): H 7.730 7.730 8.725 -0.995 RESID 68 (K): N 121.732 121.732 122.581 -0.849 RESID 68 (K): HA 4.536 4.536 4.035 0.501 RESID 68 (K): CA 56.562 56.562 60.028 -3.466 RESID 68 (K): CB 33.099 33.099 31.993 1.106 RESID 68 (K): H 8.502 8.502 8.182 0.320 RESID 69 (I): HA 4.339 4.339 3.908 0.431 RESID 69 (I): CA 61.706 61.706 63.283 -1.577 RESID 69 (I): CB 37.800 37.800 37.853 -0.054 RESID 70 (L): HA 4.131 4.131 4.016 0.115 RESID 70 (L): CA 58.616 58.616 57.593 1.024 RESID 70 (L): CB 41.738 41.738 41.413 0.325 RESID 71 (S): HA 4.817 4.817 4.409 0.408 RESID 71 (S): CA 60.667 60.667 61.347 -0.680 RESID 71 (S): CB 62.646 62.646 62.526 0.120 RESID 72 (E): HA 4.264 4.264 4.146 0.118 RESID 72 (E): CA 56.629 56.629 58.412 -1.783 RESID 72 (E): CB 28.247 28.247 29.338 -1.091 RESID 73 (V): N 114.786 114.786 116.831 -2.045 RESID 73 (V): HA 4.102 4.102 4.051 0.051 RESID 73 (V): CA 63.741 63.741 65.193 -1.452 RESID 73 (V): CB 33.265 33.265 32.471 0.794 RESID 73 (V): H 7.812 7.812 7.585 0.227 RESID 74 (T): HA 3.767 3.767 3.992 -0.225 RESID 74 (T): CA 65.584 65.584 66.089 -0.505 RESID 74 (T): CB 67.470 67.470 68.482 -1.012 RESID 75 (R): HA 4.246 4.246 4.174 0.072 RESID 75 (R): CA 61.383 61.383 60.355 1.028 RESID 75 (R): CB 28.620 28.620 27.564 1.056 RESID 76 (P): HA 4.485 4.485 4.243 0.242 RESID 76 (P): CA 65.697 65.697 65.767 -0.070 RESID 76 (P): CB 30.895 30.895 31.345 -0.450 RESID 77 (M): N 117.583 117.583 113.247 4.336 RESID 77 (M): HA 4.684 4.684 4.468 0.216 RESID 77 (M): CA 59.347 59.347 56.260 3.087 RESID 77 (M): CB 32.996 32.996 31.323 1.673 RESID 77 (M): H 7.685 7.685 8.179 -0.494 RESID 78 (S): N 114.578 114.578 114.140 0.438 RESID 78 (S): HA 4.226 4.226 4.211 0.015 RESID 78 (S): CA 61.922 61.922 60.001 1.921 RESID 78 (S): CB 62.406 62.406 63.914 -1.508 RESID 78 (S): H 8.285 8.285 7.680 0.605 RESID 79 (V): N 111.248 111.248 117.966 -6.718 RESID 79 (V): HA 4.751 4.751 4.201 0.550 RESID 79 (V): CA 60.126 60.126 59.832 0.294 RESID 79 (V): CB 30.346 30.346 33.059 -2.712 RESID 79 (V): H 7.004 7.004 7.609 -0.605 RESID 80 (H): N 116.703 116.703 119.576 -2.873 RESID 80 (H): HA 4.116 4.116 4.549 -0.433 RESID 80 (H): CA 56.826 56.826 59.946 -3.119 RESID 80 (H): CB 25.889 25.889 30.223 -4.334 RESID 80 (H): H 8.289 8.289 8.503 -0.214 RESID 81 (M): N 120.978 120.978 115.437 5.541 RESID 81 (M): HA 4.512 4.512 4.351 0.161 RESID 81 (M): CA 55.007 55.007 55.874 -0.867 RESID 81 (M): CB 33.265 33.265 30.762 2.503 RESID 81 (M): H 8.006 8.006 8.365 -0.359 RESID 82 (P): HA 4.341 4.341 4.187 0.154 RESID 82 (P): CA 63.236 63.236 64.907 -1.671 RESID 82 (P): CB 32.663 32.663 31.027 1.636 RESID 83 (A): N 126.545 126.545 119.890 6.655 RESID 83 (A): HA 3.946 3.946 3.846 0.100 RESID 83 (A): CA 55.973 55.973 54.615 1.358 RESID 83 (A): CB 19.475 19.475 18.080 1.395 RESID 83 (A): H 9.196 9.196 7.916 1.280 RESID 84 (M): N 114.734 114.734 116.647 -1.913 RESID 84 (M): HA 4.024 4.024 4.356 -0.332 RESID 84 (M): CA 58.812 58.812 58.613 0.199 RESID 84 (M): CB 32.242 32.242 32.624 -0.382 RESID 84 (M): H 9.289 9.289 7.784 1.505 RESID 85 (K): N 116.490 116.490 118.340 -1.850 RESID 85 (K): HA 4.174 4.174 4.127 0.047 RESID 85 (K): CA 58.116 58.116 58.677 -0.561 RESID 85 (K): CB 31.793 31.793 31.376 0.417 RESID 85 (K): H 6.997 6.997 8.058 -1.061 RESID 86 (I): N 120.561 120.561 120.694 -0.133 RESID 86 (I): HA 3.615 3.615 3.637 -0.022 RESID 86 (I): CA 66.278 66.278 65.004 1.274 RESID 86 (I): CB 37.520 37.520 37.556 -0.036 RESID 86 (I): H 7.875 7.875 7.855 0.020 RESID 87 (C): N 117.323 117.323 118.096 -0.773 RESID 87 (C): HA 4.076 4.076 4.158 -0.082 RESID 87 (C): CA 61.060 61.060 61.700 -0.640 RESID 87 (C): CB 42.733 42.733 25.653 17.080 RESID 87 (C): H 8.643 8.643 7.849 0.794 RESID 88 (E): N 118.070 118.070 120.818 -2.748 RESID 88 (E): HA 3.948 3.948 4.043 -0.095 RESID 88 (E): CA 59.763 59.763 59.224 0.540 RESID 88 (E): CB 29.764 29.764 29.294 0.470 RESID 88 (E): H 8.045 8.045 8.117 -0.072 RESID 89 (K): N 119.719 119.719 118.473 1.246 RESID 89 (K): HA 4.138 4.138 4.094 0.044 RESID 89 (K): CA 59.130 59.130 58.817 0.313 RESID 89 (K): CB 31.703 31.703 32.299 -0.596 RESID 89 (K): H 7.530 7.530 8.105 -0.575 RESID 90 (L): N 119.550 119.550 119.024 0.526 RESID 90 (L): HA 3.965 3.965 4.148 -0.183 RESID 90 (L): CA 57.343 57.343 57.250 0.093 RESID 90 (L): CB 40.991 40.991 41.950 -0.959 RESID 90 (L): H 8.422 8.422 7.894 0.528 RESID 91 (K): N 119.180 119.180 120.197 -1.017 RESID 91 (K): HA 3.862 3.862 4.327 -0.465 RESID 91 (K): CA 58.605 58.605 59.212 -0.607 RESID 91 (K): CB 32.477 32.477 31.949 0.528 RESID 91 (K): H 8.218 8.218 7.970 0.248 RESID 92 (K): N 113.632 113.632 119.544 -5.912 RESID 92 (K): HA 4.053 4.053 4.107 -0.054 RESID 92 (K): CA 57.558 57.558 58.660 -1.102 RESID 92 (K): CB 31.934 31.934 32.033 -0.099 RESID 92 (K): H 6.984 6.984 7.521 -0.537 RESID 93 (L): N 119.104 119.104 117.403 1.701 RESID 93 (L): HA 4.290 4.290 4.405 -0.115 RESID 93 (L): CA 56.104 56.104 56.173 -0.069 RESID 93 (L): CB 42.102 42.102 43.506 -1.404 RESID 93 (L): H 7.456 7.456 7.507 -0.051 RESID 94 (D): N 116.790 116.790 118.907 -2.117 RESID 94 (D): HA 4.556 4.556 4.727 -0.171 RESID 94 (D): CA 54.366 54.366 53.375 0.991 RESID 94 (D): CB 41.173 41.173 42.621 -1.448 RESID 94 (D): H 7.911 7.911 8.346 -0.435 RESID 95 (S): N 122.399 122.399 121.674 0.725 RESID 95 (S): HA 4.186 4.186 4.345 -0.159 RESID 95 (S): CA 61.472 61.472 60.252 1.220 RESID 95 (S): CB 62.568 62.568 63.495 -0.927 RESID 95 (S): H 8.894 8.894 8.761 0.133 RESID 96 (Q): N 120.800 120.800 121.814 -1.014 RESID 96 (Q): HA 3.862 3.862 4.138 -0.276 RESID 96 (Q): CA 58.151 58.151 57.520 0.631 RESID 96 (Q): CB 28.417 28.417 28.654 -0.237 RESID 96 (Q): H 8.610 8.610 7.826 0.784 RESID 97 (I): N 117.387 117.387 118.614 -1.227 RESID 97 (I): HA 3.399 3.399 3.546 -0.147 RESID 97 (I): CA 65.831 65.831 63.684 2.147 RESID 97 (I): CB 38.274 38.274 38.020 0.254 RESID 97 (I): H 7.470 7.470 8.292 -0.822 RESID 98 (C): N 113.485 113.485 117.635 -4.150 RESID 98 (C): HA 5.071 5.071 4.238 0.833 RESID 98 (C): CA 61.973 61.973 59.872 2.101 RESID 98 (C): CB 48.586 48.586 26.783 21.803 RESID 98 (C): H 7.410 7.410 7.700 -0.290 RESID 99 (E): N 119.123 119.123 119.675 -0.552 RESID 99 (E): HA 4.323 4.323 4.368 -0.045 RESID 99 (E): CA 56.726 56.726 56.144 0.582 RESID 99 (E): CB 29.979 29.979 28.369 1.610 RESID 99 (E): H 7.308 7.308 8.007 -0.699 RESID 100 (L): N 115.771 115.771 120.752 -4.981 RESID 100 (L): HA 4.297 4.297 4.213 0.084 RESID 100 (L): CA 55.682 55.682 55.392 0.290 RESID 100 (L): CB 42.961 42.961 42.579 0.382 RESID 100 (L): H 6.496 6.496 7.478 -0.982 RESID 101 (K): N 125.672 125.672 114.224 11.448 RESID 101 (K): HA 4.594 4.594 3.936 0.658 RESID 101 (K): CA 55.350 55.350 57.004 -1.654 RESID 101 (K): CB 35.723 35.723 30.768 4.955 RESID 101 (K): H 8.575 8.575 8.019 0.556 RESID 102 (Y): N 120.395 120.395 121.601 -1.206 RESID 102 (Y): HA 4.382 4.382 4.366 0.016 RESID 102 (Y): CA 60.024 60.024 57.910 2.114 RESID 102 (Y): CB 38.328 38.328 36.321 2.007 RESID 102 (Y): H 8.756 8.756 8.899 -0.143 RESID 103 (E): N 121.550 121.550 116.576 4.974 RESID 103 (E): HA 4.392 4.392 3.867 0.525 RESID 103 (E): CA 56.327 56.327 57.099 -0.772 RESID 103 (E): CB 30.302 30.302 27.530 2.772 RESID 103 (E): H 8.835 8.835 8.114 0.721 RESID 104 (K): N 122.957 122.957 118.278 4.679 RESID 104 (K): HA 4.461 4.461 4.204 0.257 RESID 104 (K): CA 56.274 56.274 57.002 -0.728 RESID 104 (K): CB 33.047 33.047 32.610 0.437 RESID 104 (K): H 8.490 8.490 8.192 0.298 N HA C CA CB H RESID 3 (A): 1.381 -0.220 ----- 0.857 -2.030 0.254 RESID 4 (G): 1.424 ----- ----- 0.082 ----- 0.055 RESID 5 (G): -1.140 ----- ----- -0.872 ----- -0.286 RESID 6 (R): 0.041 -0.097 ----- 1.515 -0.913 0.331 RESID 7 (P): ----- -0.170 ----- 0.669 1.111 ----- RESID 8 (G): 1.324 ----- ----- -1.408 ----- 0.470 RESID 9 (A): 4.644 0.116 ----- -1.469 0.692 0.166 RESID 10 (D): 1.850 -0.016 ----- 0.110 -0.661 0.115 RESID 11 (C): ----- -0.181 ----- -2.695 11.395 ----- RESID 12 (E): ----- -0.024 ----- 1.167 1.546 ----- RESID 13 (V): -2.267 0.092 ----- -0.741 0.355 -1.190 RESID 14 (C): ----- -0.014 ----- -1.165 15.401 ----- RESID 15 (K): ----- 0.033 ----- -2.003 0.364 ----- RESID 16 (E): ----- 0.063 ----- -0.214 0.219 -0.639 RESID 17 (F): -0.868 -0.093 ----- 0.739 1.289 0.989 RESID 18 (L): -3.938 0.483 ----- -0.386 -0.279 0.551 RESID 19 (N): -0.279 0.541 ----- -0.688 -0.087 -0.308 RESID 20 (R): 3.042 -0.144 ----- 0.927 0.235 0.112 RESID 21 (F): 0.305 -0.069 ----- -1.900 -0.281 0.680 RESID 22 (Y): -0.597 -0.107 ----- 0.214 -0.147 0.004 RESID 23 (K): -0.814 -0.010 ----- 0.539 0.331 0.229 RESID 24 (S): -3.985 0.199 ----- -1.032 -0.018 -0.520 RESID 25 (L): -2.667 -0.098 ----- -0.451 0.530 -0.528 RESID 26 (I): 1.954 0.219 ----- 0.782 0.681 0.921 RESID 27 (D): 1.313 0.050 ----- 0.205 -0.940 1.027 RESID 28 (R): -1.866 0.098 ----- -0.491 0.778 -0.561 RESID 29 (G): 3.716 ----- ----- 1.646 ----- 0.091 RESID 30 (V): -3.181 -0.344 ----- 0.057 0.224 0.342 RESID 31 (N): -1.188 0.025 ----- 0.987 -0.434 0.364 RESID 32 (F): 10.493 0.038 ----- -2.248 -1.121 0.169 RESID 33 (S): -2.074 0.289 ----- -2.436 1.490 -0.638 RESID 34 (L): -4.236 -0.249 ----- 1.248 0.662 0.010 RESID 35 (D): -1.952 -0.019 ----- -1.008 -0.656 -0.219 RESID 36 (T): -0.471 -0.235 ----- -0.327 -0.150 0.162 RESID 37 (I): -1.367 -0.367 ----- -0.187 -0.456 -0.274 RESID 38 (E): -1.565 -0.292 ----- 1.280 0.296 -0.266 RESID 39 (K): -3.170 -0.085 ----- 0.438 0.123 -0.307 RESID 40 (E): -1.560 -0.048 ----- -0.909 -1.034 0.521 RESID 41 (L): 4.837 -0.137 ----- -0.343 -1.300 0.538 RESID 42 (I): -0.072 -0.034 ----- 0.504 -0.105 -0.154 RESID 43 (S): -2.094 0.126 ----- -0.819 -0.522 -0.538 RESID 44 (F): 1.790 -0.071 ----- -0.965 1.307 0.096 RESID 45 (C): -5.792 0.239 ----- -3.573 16.627 -0.301 RESID 46 (L): 5.801 -0.036 ----- 1.395 0.022 0.017 RESID 47 (D): -1.819 0.313 ----- -0.593 0.494 -0.254 RESID 48 (T): -7.130 0.056 ----- 0.085 2.242 -0.556 RESID 49 (K): -1.485 0.116 ----- -0.288 3.406 -0.189 RESID 50 (G): -1.424 ----- ----- -1.078 ----- 0.198 RESID 51 (K): 5.053 -0.141 ----- -0.739 0.756 0.457 RESID 52 (E): -3.240 -0.516 ----- -0.300 -1.178 0.208 RESID 53 (N): 0.155 -0.320 ----- 1.291 0.838 -1.846 RESID 54 (R): -0.979 -0.630 ----- -0.665 -1.347 -0.899 RESID 55 (L): -2.760 -0.506 ----- 0.552 -1.831 0.178 RESID 56 (C): -0.815 -0.065 ----- 1.348 17.411 -0.105 RESID 57 (Y): 2.328 0.121 ----- -0.234 -0.637 0.306 RESID 58 (Y): 5.145 0.005 ----- -1.472 -0.332 0.751 RESID 59 (L): -2.622 0.214 ----- -1.417 -0.298 0.134 RESID 60 (G): -1.288 ----- ----- 0.335 ----- -0.481 RESID 61 (A): -6.426 0.086 ----- -0.514 2.748 0.197 RESID 62 (T): -9.748 0.188 ----- -1.179 -1.119 -0.801 RESID 63 (K): -2.296 -0.126 ----- 0.555 0.018 -0.081 RESID 64 (D): -1.397 -0.169 ----- -0.048 -1.217 0.516 RESID 65 (A): 0.866 -0.508 ----- 1.990 -2.624 -0.024 RESID 66 (A): 1.932 -0.055 ----- 0.722 0.293 -0.380 RESID 67 (T): -7.083 0.386 ----- -3.340 1.223 -0.995 RESID 68 (K): -0.849 0.501 ----- -3.466 1.106 0.320 RESID 69 (I): ----- 0.431 ----- -1.577 -0.054 ----- RESID 70 (L): ----- 0.115 ----- 1.024 0.325 ----- RESID 71 (S): ----- 0.408 ----- -0.680 0.120 ----- RESID 72 (E): ----- 0.118 ----- -1.783 -1.091 ----- RESID 73 (V): -2.045 0.051 ----- -1.452 0.794 0.227 RESID 74 (T): ----- -0.225 ----- -0.505 -1.012 ----- RESID 75 (R): ----- 0.072 ----- 1.028 1.056 ----- RESID 76 (P): ----- 0.242 ----- -0.070 -0.450 ----- RESID 77 (M): 4.336 0.216 ----- 3.087 1.673 -0.494 RESID 78 (S): 0.438 0.015 ----- 1.921 -1.508 0.605 RESID 79 (V): -6.718 0.550 ----- 0.294 -2.712 -0.605 RESID 80 (H): -2.873 -0.433 ----- -3.119 -4.334 -0.214 RESID 81 (M): 5.541 0.161 ----- -0.867 2.503 -0.359 RESID 82 (P): ----- 0.154 ----- -1.671 1.636 ----- RESID 83 (A): 6.655 0.100 ----- 1.358 1.395 1.280 RESID 84 (M): -1.913 -0.332 ----- 0.199 -0.382 1.505 RESID 85 (K): -1.850 0.047 ----- -0.561 0.417 -1.061 RESID 86 (I): -0.133 -0.022 ----- 1.274 -0.036 0.020 RESID 87 (C): -0.773 -0.082 ----- -0.640 17.080 0.794 RESID 88 (E): -2.748 -0.095 ----- 0.540 0.470 -0.072 RESID 89 (K): 1.246 0.044 ----- 0.313 -0.596 -0.575 RESID 90 (L): 0.526 -0.183 ----- 0.093 -0.959 0.528 RESID 91 (K): -1.017 -0.465 ----- -0.607 0.528 0.248 RESID 92 (K): -5.912 -0.054 ----- -1.102 -0.099 -0.537 RESID 93 (L): 1.701 -0.115 ----- -0.069 -1.404 -0.051 RESID 94 (D): -2.117 -0.171 ----- 0.991 -1.448 -0.435 RESID 95 (S): 0.725 -0.159 ----- 1.220 -0.927 0.133 RESID 96 (Q): -1.014 -0.276 ----- 0.631 -0.237 0.784 RESID 97 (I): -1.227 -0.147 ----- 2.147 0.254 -0.822 RESID 98 (C): -4.150 0.833 ----- 2.101 21.803 -0.290 RESID 99 (E): -0.552 -0.045 ----- 0.582 1.610 -0.699 RESID 100 (L): -4.981 0.084 ----- 0.290 0.382 -0.982 RESID 101 (K): 11.448 0.658 ----- -1.654 4.955 0.556 RESID 102 (Y): -1.206 0.016 ----- 2.114 2.007 -0.143 RESID 103 (E): 4.974 0.525 ----- -0.772 2.772 0.721 RESID 104 (K): 4.679 0.257 ----- -0.728 0.437 0.298 DATA CS_STAT_INFO N RMS: 3.601 ppm Count: 89 Average Difference: 0.444 +/- 3.594 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 107 Average Difference: -0.027 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 103 Average Difference: 0.171 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 4.406 ppm Count: 97 Average Difference: -1.099 +/- 4.289 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 90 Average Difference: 0.016 +/- 0.569 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.590 121.590 120.306 1.284 RESID 2 (E): HA 4.294 4.294 4.186 0.108 RESID 2 (E): CA 56.517 56.517 57.072 -0.555 RESID 2 (E): CB 30.151 30.151 29.614 0.537 RESID 2 (E): H 8.621 8.621 8.498 0.123 RESID 3 (A): N 125.815 125.815 127.951 -2.136 RESID 3 (A): HA 4.366 4.366 4.178 0.188 RESID 3 (A): CA 52.657 52.657 53.074 -0.417 RESID 3 (A): CB 18.947 18.947 19.243 -0.296 RESID 3 (A): H 8.598 8.598 8.318 0.280 RESID 4 (G): N 108.386 108.386 111.120 -2.734 RESID 4 (G): CA 45.137 45.137 45.812 -0.675 RESID 4 (G): H 8.487 8.487 8.594 -0.107 RESID 5 (G): N 108.367 108.367 109.671 -1.304 RESID 5 (G): CA 44.754 44.754 45.553 -0.798 RESID 5 (G): H 8.274 8.274 7.895 0.379 RESID 6 (R): N 121.577 121.577 120.277 1.300 RESID 6 (R): HA 4.675 4.675 4.821 -0.146 RESID 6 (R): CA 53.881 53.881 54.458 -0.577 RESID 6 (R): CB 30.135 30.135 30.935 -0.800 RESID 6 (R): H 8.297 8.297 8.250 0.047 RESID 7 (P): HA 4.491 4.491 4.724 -0.233 RESID 7 (P): CA 63.353 63.353 62.423 0.930 RESID 7 (P): CB 32.047 32.047 30.452 1.595 RESID 8 (G): N 109.658 109.658 107.420 2.238 RESID 8 (G): CA 45.088 45.088 45.534 -0.446 RESID 8 (G): H 8.660 8.660 8.124 0.536 RESID 9 (A): N 123.995 123.995 120.784 3.211 RESID 9 (A): HA 4.440 4.440 4.612 -0.172 RESID 9 (A): CA 51.797 51.797 52.408 -0.611 RESID 9 (A): CB 19.279 19.279 19.036 0.243 RESID 9 (A): H 8.200 8.200 7.406 0.794 RESID 10 (D): N 119.834 119.834 118.987 0.847 RESID 10 (D): HA 4.657 4.657 4.716 -0.059 RESID 10 (D): CA 54.540 54.540 55.266 -0.726 RESID 10 (D): CB 41.506 41.506 42.672 -1.166 RESID 10 (D): H 8.290 8.290 8.497 -0.207 RESID 11 (C): HA 4.630 4.630 4.411 0.219 RESID 11 (C): CA 54.758 54.758 60.365 -5.607 RESID 11 (C): CB 40.460 40.460 24.766 15.694 RESID 12 (E): HA 3.964 3.964 3.776 0.188 RESID 12 (E): CA 61.377 61.377 59.274 2.103 RESID 12 (E): CB 31.255 31.255 28.544 2.711 RESID 13 (V): N 117.224 117.224 118.443 -1.219 RESID 13 (V): HA 3.746 3.746 3.754 -0.008 RESID 13 (V): CA 65.046 65.046 66.706 -1.660 RESID 13 (V): CB 31.218 31.218 31.533 -0.315 RESID 13 (V): H 7.040 7.040 8.223 -1.183 RESID 14 (C): HA 4.085 4.085 4.166 -0.081 RESID 14 (C): CA 61.445 61.445 62.431 -0.986 RESID 14 (C): CB 41.219 41.219 26.253 14.966 RESID 15 (K): HA 4.059 4.059 4.085 -0.026 RESID 15 (K): CA 57.571 57.571 59.870 -2.300 RESID 15 (K): CB 32.250 32.250 31.800 0.450 RESID 16 (E): HA 4.331 4.331 4.089 0.242 RESID 16 (E): CA 59.174 59.174 59.628 -0.454 RESID 16 (E): CB 29.406 29.406 29.473 -0.067 RESID 16 (E): H 8.098 8.098 8.414 -0.316 RESID 17 (F): N 120.745 120.745 120.732 0.013 RESID 17 (F): HA 4.315 4.315 4.497 -0.182 RESID 17 (F): CA 62.514 62.514 62.065 0.449 RESID 17 (F): CB 40.513 40.513 39.245 1.268 RESID 17 (F): H 9.126 9.126 7.977 1.149 RESID 18 (L): N 115.787 115.787 119.585 -3.798 RESID 18 (L): HA 4.143 4.143 4.002 0.141 RESID 18 (L): CA 57.877 57.877 58.740 -0.863 RESID 18 (L): CB 40.952 40.952 41.453 -0.501 RESID 18 (L): H 8.505 8.505 8.844 -0.339 RESID 19 (N): N 117.635 117.635 116.565 1.070 RESID 19 (N): HA 4.876 4.876 4.397 0.479 RESID 19 (N): CA 56.474 56.474 56.502 -0.028 RESID 19 (N): CB 38.328 38.328 38.901 -0.573 RESID 19 (N): H 8.405 8.405 8.145 0.260 RESID 20 (R): N 122.851 122.851 120.316 2.535 RESID 20 (R): HA 4.117 4.117 4.325 -0.208 RESID 20 (R): CA 60.289 60.289 59.459 0.830 RESID 20 (R): CB 30.455 30.455 30.285 0.170 RESID 20 (R): H 8.325 8.325 7.875 0.450 RESID 21 (F): N 121.774 121.774 121.086 0.688 RESID 21 (F): HA 3.280 3.280 2.631 0.649 RESID 21 (F): CA 59.011 59.011 59.758 -0.747 RESID 21 (F): CB 38.011 38.011 38.162 -0.151 RESID 21 (F): H 8.438 8.438 8.390 0.048 RESID 22 (Y): N 119.937 119.937 120.518 -0.581 RESID 22 (Y): HA 3.789 3.789 3.672 0.117 RESID 22 (Y): CA 61.652 61.652 62.544 -0.892 RESID 22 (Y): CB 38.274 38.274 38.437 -0.163 RESID 22 (Y): H 8.708 8.708 8.345 0.363 RESID 23 (K): N 116.431 116.431 117.467 -1.036 RESID 23 (K): HA 3.859 3.859 4.000 -0.141 RESID 23 (K): CA 59.143 59.143 58.824 0.319 RESID 23 (K): CB 32.217 32.217 31.441 0.776 RESID 23 (K): H 7.928 7.928 8.513 -0.585 RESID 24 (S): N 113.888 113.888 116.195 -2.307 RESID 24 (S): HA 4.325 4.325 4.226 0.099 RESID 24 (S): CA 61.016 61.016 61.712 -0.696 RESID 24 (S): CB 62.837 62.837 62.968 -0.131 RESID 24 (S): H 7.665 7.665 7.502 0.163 RESID 25 (L): N 119.663 119.663 123.485 -3.822 RESID 25 (L): HA 3.679 3.679 3.857 -0.178 RESID 25 (L): CA 57.505 57.505 57.974 -0.469 RESID 25 (L): CB 41.902 41.902 40.991 0.911 RESID 25 (L): H 7.573 7.573 7.878 -0.305 RESID 26 (I): N 119.781 119.781 118.225 1.556 RESID 26 (I): HA 3.856 3.856 3.657 0.199 RESID 26 (I): CA 63.549 63.549 63.073 0.476 RESID 26 (I): CB 37.305 37.305 36.536 0.769 RESID 26 (I): H 8.094 8.094 7.612 0.482 RESID 27 (D): N 122.421 122.421 120.353 2.068 RESID 27 (D): HA 4.376 4.376 4.411 -0.035 RESID 27 (D): CA 57.020 57.020 56.547 0.473 RESID 27 (D): CB 40.080 40.080 41.095 -1.015 RESID 27 (D): H 9.091 9.091 7.680 1.411 RESID 28 (R): N 115.349 115.349 117.631 -2.282 RESID 28 (R): HA 4.305 4.305 4.139 0.166 RESID 28 (R): CA 56.498 56.498 57.395 -0.897 RESID 28 (R): CB 31.613 31.613 30.846 0.767 RESID 28 (R): H 7.587 7.587 8.326 -0.739 RESID 29 (G): N 109.999 109.999 106.156 3.843 RESID 29 (G): CA 46.661 46.661 44.947 1.714 RESID 29 (G): H 7.909 7.909 8.039 -0.130 RESID 30 (V): N 118.740 118.740 118.102 0.638 RESID 30 (V): HA 3.759 3.759 4.330 -0.571 RESID 30 (V): CA 62.470 62.470 60.586 1.884 RESID 30 (V): CB 32.326 32.326 32.907 -0.581 RESID 30 (V): H 7.701 7.701 7.376 0.325 RESID 31 (N): N 123.250 123.250 117.367 5.883 RESID 31 (N): HA 4.713 4.713 4.292 0.421 RESID 31 (N): CA 53.488 53.488 53.819 -0.331 RESID 31 (N): CB 39.211 39.211 37.365 1.846 RESID 31 (N): H 8.498 8.498 8.705 -0.207 RESID 32 (F): N 126.076 126.076 121.052 5.024 RESID 32 (F): HA 4.138 4.138 4.557 -0.419 RESID 32 (F): CA 58.647 58.647 58.613 0.034 RESID 32 (F): CB 36.779 36.779 39.671 -2.892 RESID 32 (F): H 8.783 8.783 8.511 0.272 RESID 33 (S): N 115.958 115.958 118.644 -2.686 RESID 33 (S): HA 4.736 4.736 4.492 0.244 RESID 33 (S): CA 56.745 56.745 57.403 -0.658 RESID 33 (S): CB 64.899 64.899 63.656 1.243 RESID 33 (S): H 7.699 7.699 8.199 -0.500 RESID 34 (L): N 124.359 124.359 128.241 -3.882 RESID 34 (L): HA 3.853 3.853 4.121 -0.268 RESID 34 (L): CA 59.671 59.671 58.084 1.587 RESID 34 (L): CB 41.546 41.546 41.439 0.107 RESID 34 (L): H 8.935 8.935 8.882 0.053 RESID 35 (D): N 115.345 115.345 116.411 -1.066 RESID 35 (D): HA 4.378 4.378 4.449 -0.071 RESID 35 (D): CA 56.858 56.858 57.615 -0.757 RESID 35 (D): CB 40.160 40.160 40.330 -0.170 RESID 35 (D): H 8.575 8.575 8.626 -0.051 RESID 36 (T): N 116.789 116.789 116.598 0.191 RESID 36 (T): HA 4.015 4.015 4.199 -0.184 RESID 36 (T): CA 66.069 66.069 66.348 -0.279 RESID 36 (T): CB 68.780 68.780 68.890 -0.110 RESID 36 (T): H 7.593 7.593 7.215 0.378 RESID 37 (I): N 120.685 120.685 121.815 -1.130 RESID 37 (I): HA 3.369 3.369 3.838 -0.469 RESID 37 (I): CA 65.800 65.800 63.540 2.260 RESID 37 (I): CB 37.091 37.091 36.551 0.540 RESID 37 (I): H 8.436 8.436 8.434 0.002 RESID 38 (E): N 118.792 118.792 120.703 -1.911 RESID 38 (E): HA 3.678 3.678 3.921 -0.243 RESID 38 (E): CA 61.060 61.060 60.046 1.014 RESID 38 (E): CB 29.871 29.871 29.437 0.434 RESID 38 (E): H 8.122 8.122 8.128 -0.006 RESID 39 (K): N 116.986 116.986 118.539 -1.553 RESID 39 (K): HA 3.961 3.961 4.192 -0.231 RESID 39 (K): CA 59.746 59.746 58.424 1.322 RESID 39 (K): CB 32.310 32.310 32.036 0.274 RESID 39 (K): H 7.586 7.586 7.497 0.089 RESID 40 (E): N 117.892 117.892 120.750 -2.858 RESID 40 (E): HA 4.205 4.205 4.236 -0.031 RESID 40 (E): CA 58.359 58.359 59.197 -0.838 RESID 40 (E): CB 28.579 28.579 29.359 -0.780 RESID 40 (E): H 8.690 8.690 8.724 -0.034 RESID 41 (L): N 125.830 125.830 120.013 5.817 RESID 41 (L): HA 3.547 3.547 3.845 -0.298 RESID 41 (L): CA 57.828 57.828 57.849 -0.021 RESID 41 (L): CB 40.338 40.338 41.740 -1.402 RESID 41 (L): H 8.978 8.978 8.556 0.422 RESID 42 (I): N 119.900 119.900 119.170 0.730 RESID 42 (I): HA 3.584 3.584 3.632 -0.048 RESID 42 (I): CA 65.832 65.832 65.079 0.753 RESID 42 (I): CB 37.790 37.790 37.748 0.042 RESID 42 (I): H 7.884 7.884 7.425 0.459 RESID 43 (S): N 114.071 114.071 116.116 -2.045 RESID 43 (S): HA 4.277 4.277 4.195 0.082 RESID 43 (S): CA 61.598 61.598 62.293 -0.695 RESID 43 (S): CB 62.767 62.767 63.428 -0.662 RESID 43 (S): H 7.791 7.791 8.517 -0.726 RESID 44 (F): N 125.036 125.036 121.634 3.402 RESID 44 (F): HA 4.329 4.329 4.341 -0.012 RESID 44 (F): CA 61.257 61.257 61.368 -0.111 RESID 44 (F): CB 40.631 40.631 39.216 1.415 RESID 44 (F): H 9.060 9.060 9.017 0.043 RESID 45 (C): N 112.824 112.824 119.442 -6.618 RESID 45 (C): HA 4.606 4.606 4.516 0.090 RESID 45 (C): CA 59.236 59.236 61.514 -2.278 RESID 45 (C): CB 42.623 42.623 25.854 16.769 RESID 45 (C): H 8.254 8.254 8.263 -0.009 RESID 46 (L): N 123.875 123.875 120.076 3.799 RESID 46 (L): HA 4.175 4.175 4.331 -0.156 RESID 46 (L): CA 58.151 58.151 56.819 1.332 RESID 46 (L): CB 42.252 42.252 41.712 0.539 RESID 46 (L): H 7.776 7.776 7.699 0.077 RESID 47 (D): N 116.880 116.880 121.775 -4.895 RESID 47 (D): HA 4.910 4.910 4.584 0.326 RESID 47 (D): CA 53.585 53.585 54.977 -1.392 RESID 47 (D): CB 40.375 40.375 39.452 0.923 RESID 47 (D): H 7.852 7.852 8.107 -0.255 RESID 48 (T): N 108.053 108.053 110.576 -2.523 RESID 48 (T): HA 4.461 4.461 4.432 0.029 RESID 48 (T): CA 60.844 60.844 60.235 0.609 RESID 48 (T): CB 73.395 73.395 71.920 1.475 RESID 48 (T): H 7.139 7.139 7.693 -0.554 RESID 49 (K): N 118.308 118.308 119.128 -0.820 RESID 49 (K): HA 4.718 4.718 4.537 0.181 RESID 49 (K): CA 54.044 54.044 54.618 -0.574 RESID 49 (K): CB 36.570 36.570 33.682 2.888 RESID 49 (K): H 8.755 8.755 9.210 -0.455 RESID 50 (G): N 108.996 108.996 110.257 -1.261 RESID 50 (G): CA 46.843 46.843 47.847 -1.004 RESID 50 (G): H 8.866 8.866 8.620 0.246 RESID 51 (K): N 126.155 126.155 121.078 5.077 RESID 51 (K): HA 3.970 3.970 4.238 -0.268 RESID 51 (K): CA 58.110 58.110 59.372 -1.262 RESID 51 (K): CB 32.619 32.619 32.306 0.313 RESID 51 (K): H 9.254 9.254 8.747 0.507 RESID 52 (E): N 116.496 116.496 119.539 -3.043 RESID 52 (E): HA 3.523 3.523 4.309 -0.786 RESID 52 (E): CA 59.390 59.390 59.195 0.195 RESID 52 (E): CB 28.686 28.686 29.866 -1.180 RESID 52 (E): H 8.223 8.223 8.041 0.182 RESID 53 (N): N 119.000 119.000 119.620 -0.620 RESID 53 (N): HA 4.384 4.384 4.810 -0.426 RESID 53 (N): CA 56.978 56.978 55.966 1.012 RESID 53 (N): CB 39.446 39.446 38.630 0.816 RESID 53 (N): H 6.840 6.840 8.895 -2.055 RESID 54 (R): N 118.480 118.480 120.206 -1.726 RESID 54 (R): HA 3.769 3.769 4.170 -0.401 RESID 54 (R): CA 57.397 57.397 58.127 -0.730 RESID 54 (R): CB 28.740 28.740 29.503 -0.763 RESID 54 (R): H 7.456 7.456 8.246 -0.790 RESID 55 (L): N 118.688 118.688 120.267 -1.579 RESID 55 (L): HA 3.808 3.808 4.420 -0.612 RESID 55 (L): CA 58.459 58.459 58.274 0.185 RESID 55 (L): CB 40.120 40.120 41.789 -1.669 RESID 55 (L): H 7.843 7.843 8.092 -0.249 RESID 56 (C): N 115.905 115.905 117.645 -1.740 RESID 56 (C): HA 3.873 3.873 3.897 -0.024 RESID 56 (C): CA 63.037 63.037 60.554 2.483 RESID 56 (C): CB 41.905 41.905 25.288 16.617 RESID 56 (C): H 7.752 7.752 7.796 -0.044 RESID 57 (Y): N 121.810 121.810 120.181 1.629 RESID 57 (Y): HA 4.143 4.143 4.271 -0.128 RESID 57 (Y): CA 61.315 61.315 60.421 0.894 RESID 57 (Y): CB 37.054 37.054 37.270 -0.216 RESID 57 (Y): H 7.911 7.911 7.791 0.120 RESID 58 (Y): N 121.916 121.916 117.136 4.780 RESID 58 (Y): HA 4.375 4.375 4.315 0.060 RESID 58 (Y): CA 59.009 59.009 61.343 -2.334 RESID 58 (Y): CB 38.024 38.024 38.692 -0.668 RESID 58 (Y): H 8.334 8.334 7.831 0.503 RESID 59 (L): N 114.461 114.461 115.819 -1.358 RESID 59 (L): HA 4.120 4.120 4.335 -0.215 RESID 59 (L): CA 55.229 55.229 55.320 -0.091 RESID 59 (L): CB 42.045 42.045 41.838 0.207 RESID 59 (L): H 8.079 8.079 7.523 0.556 RESID 60 (G): N 102.559 102.559 104.531 -1.972 RESID 60 (G): CA 45.572 45.572 44.910 0.662 RESID 60 (G): H 7.562 7.562 7.646 -0.084 RESID 61 (A): N 120.327 120.327 123.861 -3.534 RESID 61 (A): HA 4.401 4.401 4.611 -0.210 RESID 61 (A): CA 51.265 51.265 50.650 0.615 RESID 61 (A): CB 20.337 20.337 20.334 0.003 RESID 61 (A): H 7.995 7.995 7.721 0.274 RESID 62 (T): N 106.895 106.895 106.777 0.118 RESID 62 (T): HA 4.518 4.518 3.721 0.797 RESID 62 (T): CA 59.982 59.982 62.595 -2.613 RESID 62 (T): CB 70.540 70.540 67.437 3.103 RESID 62 (T): H 7.156 7.156 8.600 -1.444 RESID 63 (K): N 121.251 121.251 117.997 3.254 RESID 63 (K): HA 4.097 4.097 3.824 0.273 RESID 63 (K): CA 58.272 58.272 57.469 0.802 RESID 63 (K): CB 32.155 32.155 32.151 0.004 RESID 63 (K): H 8.626 8.626 7.555 1.071 RESID 64 (D): N 116.607 116.607 115.554 1.053 RESID 64 (D): HA 4.557 4.557 4.229 0.328 RESID 64 (D): CA 53.902 53.902 56.023 -2.120 RESID 64 (D): CB 40.106 40.106 40.545 -0.439 RESID 64 (D): H 8.441 8.441 8.669 -0.228 RESID 65 (A): N 122.486 122.486 122.098 0.388 RESID 65 (A): HA 4.085 4.085 4.238 -0.153 RESID 65 (A): CA 52.549 52.549 52.319 0.230 RESID 65 (A): CB 19.557 19.557 19.696 -0.139 RESID 65 (A): H 7.368 7.368 7.849 -0.481 RESID 66 (A): N 124.171 124.171 123.324 0.847 RESID 66 (A): HA 4.444 4.444 4.185 0.259 RESID 66 (A): CA 52.471 52.471 52.479 -0.008 RESID 66 (A): CB 19.265 19.265 18.779 0.486 RESID 66 (A): H 8.300 8.300 8.454 -0.154 RESID 67 (T): N 111.638 111.638 117.954 -6.316 RESID 67 (T): HA 4.496 4.496 3.957 0.539 RESID 67 (T): CA 60.881 60.881 63.859 -2.978 RESID 67 (T): CB 70.199 70.199 68.826 1.373 RESID 67 (T): H 7.730 7.730 8.563 -0.833 RESID 68 (K): N 121.732 121.732 123.445 -1.713 RESID 68 (K): HA 4.536 4.536 4.028 0.508 RESID 68 (K): CA 56.562 56.562 59.851 -3.289 RESID 68 (K): CB 33.099 33.099 32.177 0.922 RESID 68 (K): H 8.502 8.502 8.239 0.263 RESID 69 (I): HA 4.339 4.339 3.951 0.388 RESID 69 (I): CA 61.706 61.706 63.108 -1.401 RESID 69 (I): CB 37.800 37.800 38.066 -0.266 RESID 70 (L): HA 4.131 4.131 4.201 -0.070 RESID 70 (L): CA 58.616 58.616 58.129 0.487 RESID 70 (L): CB 41.738 41.738 40.910 0.828 RESID 71 (S): HA 4.817 4.817 4.361 0.456 RESID 71 (S): CA 60.667 60.667 60.807 -0.140 RESID 71 (S): CB 62.646 62.646 62.598 0.048 RESID 72 (E): HA 4.264 4.264 4.131 0.133 RESID 72 (E): CA 56.629 56.629 59.073 -2.444 RESID 72 (E): CB 28.247 28.247 29.437 -1.190 RESID 73 (V): N 114.786 114.786 116.567 -1.781 RESID 73 (V): HA 4.102 4.102 4.072 0.030 RESID 73 (V): CA 63.741 63.741 65.272 -1.531 RESID 73 (V): CB 33.265 33.265 32.078 1.187 RESID 73 (V): H 7.812 7.812 8.078 -0.266 RESID 74 (T): HA 3.767 3.767 4.022 -0.255 RESID 74 (T): CA 65.584 65.584 66.694 -1.110 RESID 74 (T): CB 67.470 67.470 68.303 -0.833 RESID 75 (R): HA 4.246 4.246 4.158 0.088 RESID 75 (R): CA 61.383 61.383 60.641 0.742 RESID 75 (R): CB 28.620 28.620 27.906 0.714 RESID 76 (P): HA 4.485 4.485 4.493 -0.008 RESID 76 (P): CA 65.697 65.697 64.495 1.202 RESID 76 (P): CB 30.895 30.895 31.764 -0.869 RESID 77 (M): N 117.583 117.583 116.647 0.936 RESID 77 (M): HA 4.684 4.684 4.512 0.172 RESID 77 (M): CA 59.347 59.347 56.487 2.860 RESID 77 (M): CB 32.996 32.996 32.393 0.603 RESID 77 (M): H 7.685 7.685 7.996 -0.311 RESID 78 (S): N 114.578 114.578 112.679 1.899 RESID 78 (S): HA 4.226 4.226 4.371 -0.145 RESID 78 (S): CA 61.922 61.922 60.650 1.272 RESID 78 (S): CB 62.406 62.406 63.835 -1.429 RESID 78 (S): H 8.285 8.285 7.704 0.581 RESID 79 (V): N 111.248 111.248 117.132 -5.884 RESID 79 (V): HA 4.751 4.751 4.318 0.433 RESID 79 (V): CA 60.126 60.126 59.878 0.248 RESID 79 (V): CB 30.346 30.346 35.058 -4.712 RESID 79 (V): H 7.004 7.004 7.137 -0.133 RESID 80 (H): N 116.703 116.703 126.099 -9.396 RESID 80 (H): HA 4.116 4.116 4.770 -0.654 RESID 80 (H): CA 56.826 56.826 57.814 -0.988 RESID 80 (H): CB 25.889 25.889 29.670 -3.781 RESID 80 (H): H 8.289 8.289 8.658 -0.369 RESID 81 (M): N 120.978 120.978 126.013 -5.035 RESID 81 (M): HA 4.512 4.512 4.886 -0.374 RESID 81 (M): CA 55.007 55.007 52.795 2.212 RESID 81 (M): CB 33.265 33.265 34.877 -1.612 RESID 81 (M): H 8.006 8.006 8.110 -0.104 RESID 82 (P): HA 4.341 4.341 4.197 0.144 RESID 82 (P): CA 63.236 63.236 64.608 -1.372 RESID 82 (P): CB 32.663 32.663 30.389 2.274 RESID 83 (A): N 126.545 126.545 121.829 4.716 RESID 83 (A): HA 3.946 3.946 3.912 0.034 RESID 83 (A): CA 55.973 55.973 55.432 0.541 RESID 83 (A): CB 19.475 19.475 18.096 1.379 RESID 83 (A): H 9.196 9.196 8.380 0.816 RESID 84 (M): N 114.734 114.734 115.725 -0.991 RESID 84 (M): HA 4.024 4.024 4.595 -0.571 RESID 84 (M): CA 58.812 58.812 57.380 1.432 RESID 84 (M): CB 32.242 32.242 31.305 0.937 RESID 84 (M): H 9.289 9.289 7.988 1.301 RESID 85 (K): N 116.490 116.490 120.266 -3.776 RESID 85 (K): HA 4.174 4.174 4.278 -0.104 RESID 85 (K): CA 58.116 58.116 58.218 -0.102 RESID 85 (K): CB 31.793 31.793 32.438 -0.645 RESID 85 (K): H 6.997 6.997 8.576 -1.579 RESID 86 (I): N 120.561 120.561 121.088 -0.527 RESID 86 (I): HA 3.615 3.615 3.648 -0.033 RESID 86 (I): CA 66.278 66.278 65.038 1.240 RESID 86 (I): CB 37.520 37.520 37.860 -0.340 RESID 86 (I): H 7.875 7.875 7.607 0.268 RESID 87 (C): N 117.323 117.323 118.153 -0.830 RESID 87 (C): HA 4.076 4.076 4.052 0.024 RESID 87 (C): CA 61.060 61.060 62.504 -1.444 RESID 87 (C): CB 42.733 42.733 25.888 16.845 RESID 87 (C): H 8.643 8.643 8.030 0.613 RESID 88 (E): N 118.070 118.070 120.101 -2.031 RESID 88 (E): HA 3.948 3.948 4.018 -0.070 RESID 88 (E): CA 59.763 59.763 58.939 0.824 RESID 88 (E): CB 29.764 29.764 29.398 0.366 RESID 88 (E): H 8.045 8.045 8.278 -0.233 RESID 89 (K): N 119.719 119.719 117.670 2.049 RESID 89 (K): HA 4.138 4.138 4.187 -0.049 RESID 89 (K): CA 59.130 59.130 58.478 0.652 RESID 89 (K): CB 31.703 31.703 32.718 -1.015 RESID 89 (K): H 7.530 7.530 7.727 -0.197 RESID 90 (L): N 119.550 119.550 120.824 -1.274 RESID 90 (L): HA 3.965 3.965 4.036 -0.071 RESID 90 (L): CA 57.343 57.343 57.457 -0.114 RESID 90 (L): CB 40.991 40.991 41.322 -0.331 RESID 90 (L): H 8.422 8.422 8.341 0.081 RESID 91 (K): N 119.180 119.180 118.888 0.292 RESID 91 (K): HA 3.862 3.862 4.167 -0.305 RESID 91 (K): CA 58.605 58.605 59.378 -0.773 RESID 91 (K): CB 32.477 32.477 31.859 0.618 RESID 91 (K): H 8.218 8.218 7.904 0.314 RESID 92 (K): N 113.632 113.632 119.534 -5.902 RESID 92 (K): HA 4.053 4.053 4.110 -0.057 RESID 92 (K): CA 57.558 57.558 58.685 -1.127 RESID 92 (K): CB 31.934 31.934 32.342 -0.408 RESID 92 (K): H 6.984 6.984 7.410 -0.426 RESID 93 (L): N 119.104 119.104 119.106 -0.002 RESID 93 (L): HA 4.290 4.290 4.140 0.150 RESID 93 (L): CA 56.104 56.104 56.883 -0.779 RESID 93 (L): CB 42.102 42.102 42.687 -0.585 RESID 93 (L): H 7.456 7.456 7.427 0.029 RESID 94 (D): N 116.790 116.790 115.625 1.165 RESID 94 (D): HA 4.556 4.556 4.767 -0.211 RESID 94 (D): CA 54.366 54.366 53.667 0.699 RESID 94 (D): CB 41.173 41.173 42.707 -1.534 RESID 94 (D): H 7.911 7.911 8.285 -0.374 RESID 95 (S): N 122.399 122.399 121.565 0.834 RESID 95 (S): HA 4.186 4.186 4.235 -0.049 RESID 95 (S): CA 61.472 61.472 60.666 0.806 RESID 95 (S): CB 62.568 62.568 63.231 -0.663 RESID 95 (S): H 8.894 8.894 8.704 0.190 RESID 96 (Q): N 120.800 120.800 120.853 -0.053 RESID 96 (Q): HA 3.862 3.862 4.133 -0.271 RESID 96 (Q): CA 58.151 58.151 56.583 1.568 RESID 96 (Q): CB 28.417 28.417 28.147 0.270 RESID 96 (Q): H 8.610 8.610 8.454 0.156 RESID 97 (I): N 117.387 117.387 116.570 0.817 RESID 97 (I): HA 3.399 3.399 3.236 0.163 RESID 97 (I): CA 65.831 65.831 62.782 3.049 RESID 97 (I): CB 38.274 38.274 38.161 0.113 RESID 97 (I): H 7.470 7.470 7.378 0.092 RESID 98 (C): N 113.485 113.485 113.252 0.233 RESID 98 (C): HA 5.071 5.071 4.454 0.617 RESID 98 (C): CA 61.973 61.973 58.264 3.709 RESID 98 (C): CB 48.586 48.586 30.138 18.448 RESID 98 (C): H 7.410 7.410 7.218 0.192 RESID 99 (E): N 119.123 119.123 123.215 -4.092 RESID 99 (E): HA 4.323 4.323 4.293 0.030 RESID 99 (E): CA 56.726 56.726 56.255 0.471 RESID 99 (E): CB 29.979 29.979 27.634 2.345 RESID 99 (E): H 7.308 7.308 7.719 -0.411 RESID 100 (L): N 115.771 115.771 121.150 -5.379 RESID 100 (L): HA 4.297 4.297 4.266 0.031 RESID 100 (L): CA 55.682 55.682 55.573 0.109 RESID 100 (L): CB 42.961 42.961 42.724 0.237 RESID 100 (L): H 6.496 6.496 7.852 -1.356 RESID 101 (K): N 125.672 125.672 113.638 12.034 RESID 101 (K): HA 4.594 4.594 3.963 0.631 RESID 101 (K): CA 55.350 55.350 56.833 -1.483 RESID 101 (K): CB 35.723 35.723 30.795 4.928 RESID 101 (K): H 8.575 8.575 7.833 0.742 RESID 102 (Y): N 120.395 120.395 124.884 -4.489 RESID 102 (Y): HA 4.382 4.382 4.419 -0.037 RESID 102 (Y): CA 60.024 60.024 56.958 3.066 RESID 102 (Y): CB 38.328 38.328 35.982 2.346 RESID 102 (Y): H 8.756 8.756 8.566 0.190 RESID 103 (E): N 121.550 121.550 121.402 0.148 RESID 103 (E): HA 4.392 4.392 3.907 0.485 RESID 103 (E): CA 56.327 56.327 58.568 -2.241 RESID 103 (E): CB 30.302 30.302 28.985 1.317 RESID 103 (E): H 8.835 8.835 8.900 -0.065 RESID 104 (K): N 122.957 122.957 120.847 2.110 RESID 104 (K): HA 4.461 4.461 3.987 0.474 RESID 104 (K): CA 56.274 56.274 57.207 -0.933 RESID 104 (K): CB 33.047 33.047 31.553 1.494 RESID 104 (K): H 8.490 8.490 8.323 0.167 N HA C CA CB H RESID 3 (A): -2.136 0.188 ----- -0.417 -0.296 0.280 RESID 4 (G): -2.734 ----- ----- -0.675 ----- -0.107 RESID 5 (G): -1.304 ----- ----- -0.798 ----- 0.379 RESID 6 (R): 1.300 -0.146 ----- -0.577 -0.800 0.047 RESID 7 (P): ----- -0.233 ----- 0.930 1.595 ----- RESID 8 (G): 2.238 ----- ----- -0.446 ----- 0.536 RESID 9 (A): 3.211 -0.172 ----- -0.611 0.243 0.794 RESID 10 (D): 0.847 -0.059 ----- -0.726 -1.166 -0.207 RESID 11 (C): ----- 0.219 ----- -5.607 15.694 ----- RESID 12 (E): ----- 0.188 ----- 2.103 2.711 ----- RESID 13 (V): -1.219 -0.008 ----- -1.660 -0.315 -1.183 RESID 14 (C): ----- -0.081 ----- -0.986 14.966 ----- RESID 15 (K): ----- -0.026 ----- -2.300 0.450 ----- RESID 16 (E): ----- 0.242 ----- -0.454 -0.067 -0.316 RESID 17 (F): 0.013 -0.182 ----- 0.449 1.268 1.149 RESID 18 (L): -3.798 0.141 ----- -0.863 -0.501 -0.339 RESID 19 (N): 1.070 0.479 ----- -0.028 -0.573 0.260 RESID 20 (R): 2.535 -0.208 ----- 0.830 0.170 0.450 RESID 21 (F): 0.688 0.649 ----- -0.747 -0.151 0.048 RESID 22 (Y): -0.581 0.117 ----- -0.892 -0.163 0.363 RESID 23 (K): -1.036 -0.141 ----- 0.319 0.776 -0.585 RESID 24 (S): -2.307 0.099 ----- -0.696 -0.131 0.163 RESID 25 (L): -3.822 -0.178 ----- -0.469 0.911 -0.305 RESID 26 (I): 1.556 0.199 ----- 0.476 0.769 0.482 RESID 27 (D): 2.068 -0.035 ----- 0.473 -1.015 1.411 RESID 28 (R): -2.282 0.166 ----- -0.897 0.767 -0.739 RESID 29 (G): 3.843 ----- ----- 1.714 ----- -0.130 RESID 30 (V): 0.638 -0.571 ----- 1.884 -0.581 0.325 RESID 31 (N): 5.883 0.421 ----- -0.331 1.846 -0.207 RESID 32 (F): 5.024 -0.419 ----- 0.034 -2.892 0.272 RESID 33 (S): -2.686 0.244 ----- -0.658 1.243 -0.500 RESID 34 (L): -3.882 -0.268 ----- 1.587 0.107 0.053 RESID 35 (D): -1.066 -0.071 ----- -0.757 -0.170 -0.051 RESID 36 (T): 0.191 -0.184 ----- -0.279 -0.110 0.378 RESID 37 (I): -1.130 -0.469 ----- 2.260 0.540 0.002 RESID 38 (E): -1.911 -0.243 ----- 1.014 0.434 -0.006 RESID 39 (K): -1.553 -0.231 ----- 1.322 0.274 0.089 RESID 40 (E): -2.858 -0.031 ----- -0.838 -0.780 -0.034 RESID 41 (L): 5.817 -0.298 ----- -0.021 -1.402 0.422 RESID 42 (I): 0.730 -0.048 ----- 0.753 0.042 0.459 RESID 43 (S): -2.045 0.082 ----- -0.695 -0.662 -0.726 RESID 44 (F): 3.402 -0.012 ----- -0.111 1.415 0.043 RESID 45 (C): -6.618 0.090 ----- -2.278 16.769 -0.009 RESID 46 (L): 3.799 -0.156 ----- 1.332 0.539 0.077 RESID 47 (D): -4.895 0.326 ----- -1.392 0.923 -0.255 RESID 48 (T): -2.523 0.029 ----- 0.609 1.475 -0.554 RESID 49 (K): -0.820 0.181 ----- -0.574 2.888 -0.455 RESID 50 (G): -1.261 ----- ----- -1.004 ----- 0.246 RESID 51 (K): 5.077 -0.268 ----- -1.262 0.313 0.507 RESID 52 (E): -3.043 -0.786 ----- 0.195 -1.180 0.182 RESID 53 (N): -0.620 -0.426 ----- 1.012 0.816 -2.055 RESID 54 (R): -1.726 -0.401 ----- -0.730 -0.763 -0.790 RESID 55 (L): -1.579 -0.612 ----- 0.185 -1.669 -0.249 RESID 56 (C): -1.740 -0.024 ----- 2.483 16.617 -0.044 RESID 57 (Y): 1.629 -0.128 ----- 0.894 -0.216 0.120 RESID 58 (Y): 4.780 0.060 ----- -2.334 -0.668 0.503 RESID 59 (L): -1.358 -0.215 ----- -0.091 0.207 0.556 RESID 60 (G): -1.972 ----- ----- 0.662 ----- -0.084 RESID 61 (A): -3.534 -0.210 ----- 0.615 0.003 0.274 RESID 62 (T): 0.118 0.797 ----- -2.613 3.103 -1.444 RESID 63 (K): 3.254 0.273 ----- 0.802 0.004 1.071 RESID 64 (D): 1.053 0.328 ----- -2.120 -0.439 -0.228 RESID 65 (A): 0.388 -0.153 ----- 0.230 -0.139 -0.481 RESID 66 (A): 0.847 0.259 ----- -0.008 0.486 -0.154 RESID 67 (T): -6.316 0.539 ----- -2.978 1.373 -0.833 RESID 68 (K): -1.713 0.508 ----- -3.289 0.922 0.263 RESID 69 (I): ----- 0.388 ----- -1.401 -0.266 ----- RESID 70 (L): ----- -0.070 ----- 0.487 0.828 ----- RESID 71 (S): ----- 0.456 ----- -0.140 0.048 ----- RESID 72 (E): ----- 0.133 ----- -2.444 -1.190 ----- RESID 73 (V): -1.781 0.030 ----- -1.531 1.187 -0.266 RESID 74 (T): ----- -0.255 ----- -1.110 -0.833 ----- RESID 75 (R): ----- 0.088 ----- 0.742 0.714 ----- RESID 76 (P): ----- -0.008 ----- 1.202 -0.869 ----- RESID 77 (M): 0.936 0.172 ----- 2.860 0.603 -0.311 RESID 78 (S): 1.899 -0.145 ----- 1.272 -1.429 0.581 RESID 79 (V): -5.884 0.433 ----- 0.248 -4.712 -0.133 RESID 80 (H): -9.396 -0.654 ----- -0.988 -3.781 -0.369 RESID 81 (M): -5.035 -0.374 ----- 2.212 -1.612 -0.104 RESID 82 (P): ----- 0.144 ----- -1.372 2.274 ----- RESID 83 (A): 4.716 0.034 ----- 0.541 1.379 0.816 RESID 84 (M): -0.991 -0.571 ----- 1.432 0.937 1.301 RESID 85 (K): -3.776 -0.104 ----- -0.102 -0.645 -1.579 RESID 86 (I): -0.527 -0.033 ----- 1.240 -0.340 0.268 RESID 87 (C): -0.830 0.024 ----- -1.444 16.845 0.613 RESID 88 (E): -2.031 -0.070 ----- 0.824 0.366 -0.233 RESID 89 (K): 2.049 -0.049 ----- 0.652 -1.015 -0.197 RESID 90 (L): -1.274 -0.071 ----- -0.114 -0.331 0.081 RESID 91 (K): 0.292 -0.305 ----- -0.773 0.618 0.314 RESID 92 (K): -5.902 -0.057 ----- -1.127 -0.408 -0.426 RESID 93 (L): -0.002 0.150 ----- -0.779 -0.585 0.029 RESID 94 (D): 1.165 -0.211 ----- 0.699 -1.534 -0.374 RESID 95 (S): 0.834 -0.049 ----- 0.806 -0.663 0.190 RESID 96 (Q): -0.053 -0.271 ----- 1.568 0.270 0.156 RESID 97 (I): 0.817 0.163 ----- 3.049 0.113 0.092 RESID 98 (C): 0.233 0.617 ----- 3.709 18.448 0.192 RESID 99 (E): -4.092 0.030 ----- 0.471 2.345 -0.411 RESID 100 (L): -5.379 0.031 ----- 0.109 0.237 -1.356 RESID 101 (K): 12.034 0.631 ----- -1.483 4.928 0.742 RESID 102 (Y): -4.489 -0.037 ----- 3.066 2.346 0.190 RESID 103 (E): 0.148 0.485 ----- -2.241 1.317 -0.065 RESID 104 (K): 2.110 0.474 ----- -0.933 1.494 0.167 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 89 Average Difference: 0.438 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 107 Average Difference: -0.024 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 103 Average Difference: 0.101 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 4.331 ppm Count: 97 Average Difference: -1.169 +/- 4.192 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 90 Average Difference: 0.009 +/- 0.574 ppm