For BMRB entry 25086: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.887 -0.280 RESID -15 (H): C 174.805 174.805 174.987 -0.182 RESID -15 (H): CA 56.098 56.098 55.741 0.357 RESID -15 (H): CB 30.380 30.380 31.806 -1.426 RESID -14 (K): N 122.750 122.750 124.570 -1.820 RESID -14 (K): HA 4.243 4.243 4.720 -0.477 RESID -14 (K): C 176.150 176.150 177.349 -1.199 RESID -14 (K): CA 56.348 56.348 55.935 0.413 RESID -14 (K): CB 32.985 32.985 32.087 0.899 RESID -14 (K): H 8.354 8.354 8.836 -0.482 RESID -13 (V): N 121.546 121.546 116.953 4.593 RESID -13 (V): HA 3.978 3.978 3.918 0.060 RESID -13 (V): C 175.611 175.611 176.613 -1.002 RESID -13 (V): CA 62.148 62.148 63.938 -1.790 RESID -13 (V): CB 32.815 32.815 31.657 1.158 RESID -13 (V): H 8.098 8.098 7.586 0.512 RESID -12 (H): N 123.329 123.329 118.173 5.156 RESID -12 (H): CA 55.526 55.526 57.767 -2.241 RESID -12 (H): CB 30.440 30.440 30.011 0.429 RESID -12 (H): H 8.438 8.438 8.444 -0.006 RESID -7 (H): HA 4.606 4.606 4.742 -0.136 RESID -7 (H): C 174.714 174.714 174.519 0.195 RESID -7 (H): CA 55.981 55.981 55.513 0.468 RESID -7 (H): CB 29.905 29.905 30.099 -0.195 RESID -6 (M): N 122.431 122.431 126.438 -4.007 RESID -6 (M): HA 4.453 4.453 4.597 -0.144 RESID -6 (M): C 176.091 176.091 175.142 0.949 RESID -6 (M): CA 55.658 55.658 55.380 0.278 RESID -6 (M): CB 32.952 32.952 32.332 0.620 RESID -6 (M): H 8.520 8.520 8.688 -0.168 RESID -5 (S): N 116.616 116.616 122.493 -5.877 RESID -5 (S): HA 4.444 4.444 4.776 -0.332 RESID -5 (S): C 174.462 174.462 174.091 0.371 RESID -5 (S): CA 58.379 58.379 57.310 1.069 RESID -5 (S): CB 63.989 63.989 65.547 -1.558 RESID -5 (S): H 8.410 8.410 8.564 -0.154 RESID -4 (D): N 122.320 122.320 126.492 -4.172 RESID -4 (D): HA 4.602 4.602 4.383 0.219 RESID -4 (D): C 176.198 176.198 177.309 -1.111 RESID -4 (D): CA 54.780 54.780 57.102 -2.322 RESID -4 (D): CB 41.117 41.117 40.720 0.397 RESID -4 (D): H 8.429 8.429 9.005 -0.576 RESID -3 (D): N 119.793 119.793 117.864 1.929 RESID -3 (D): HA 4.564 4.564 4.463 0.101 RESID -3 (D): C 176.246 176.246 177.391 -1.145 RESID -3 (D): CA 54.729 54.729 56.024 -1.295 RESID -3 (D): CB 41.194 41.194 41.145 0.049 RESID -3 (D): H 8.206 8.206 8.115 0.091 RESID -2 (D): N 120.270 120.270 118.098 2.172 RESID -2 (D): HA 4.567 4.567 4.435 0.132 RESID -2 (D): C 176.053 176.053 176.433 -0.380 RESID -2 (D): CA 54.738 54.738 55.407 -0.670 RESID -2 (D): CB 41.244 41.244 41.115 0.129 RESID -2 (D): H 8.170 8.170 8.044 0.126 RESID -1 (D): N 120.279 120.279 120.305 -0.026 RESID -1 (D): HA 4.590 4.590 4.567 0.023 RESID -1 (D): C 176.306 176.306 176.124 0.182 RESID -1 (D): CA 54.415 54.415 54.782 -0.367 RESID -1 (D): CB 41.104 41.104 41.263 -0.159 RESID -1 (D): H 8.225 8.225 7.925 0.300 RESID 0 (K): N 121.408 121.408 129.453 -8.045 RESID 0 (K): HA 4.385 4.385 4.577 -0.192 RESID 0 (K): C 177.017 177.017 176.617 0.400 RESID 0 (K): CA 56.097 56.097 55.555 0.542 RESID 0 (K): CB 32.969 32.969 31.843 1.126 RESID 0 (K): H 8.251 8.251 8.451 -0.200 RESID 1 (G): N 109.054 109.054 112.440 -3.386 RESID 1 (G): C 173.630 173.630 174.465 -0.835 RESID 1 (G): CA 45.285 45.285 44.566 0.718 RESID 1 (G): H 8.370 8.370 7.925 0.445 RESID 2 (I): N 120.862 120.862 122.737 -1.875 RESID 2 (I): HA 4.297 4.297 4.279 0.018 RESID 2 (I): C 175.993 175.993 175.434 0.559 RESID 2 (I): CA 60.832 60.832 61.163 -0.331 RESID 2 (I): CB 39.733 39.733 37.768 1.965 RESID 2 (I): H 8.579 8.579 8.001 0.578 RESID 3 (H): N 124.483 124.483 126.831 -2.348 RESID 3 (H): HA 5.234 5.234 4.781 0.453 RESID 3 (H): C 174.751 174.751 174.626 0.125 RESID 3 (H): CA 55.285 55.285 56.438 -1.153 RESID 3 (H): CB 30.076 30.076 30.685 -0.609 RESID 3 (H): H 8.920 8.920 8.916 0.004 RESID 4 (S): N 117.417 117.417 118.297 -0.880 RESID 4 (S): HA 4.712 4.712 4.713 -0.001 RESID 4 (S): C 174.112 174.112 173.022 1.090 RESID 4 (S): CA 56.102 56.102 57.743 -1.641 RESID 4 (S): CB 64.679 64.679 65.389 -0.710 RESID 4 (S): H 8.925 8.925 8.715 0.210 RESID 5 (S): N 114.372 114.372 116.614 -2.242 RESID 5 (S): HA 5.390 5.390 4.536 0.854 RESID 5 (S): C 173.075 173.075 172.591 0.484 RESID 5 (S): CA 57.153 57.153 58.557 -1.405 RESID 5 (S): CB 65.752 65.752 64.109 1.643 RESID 5 (S): H 8.623 8.623 8.240 0.383 RESID 6 (V): N 121.311 121.311 125.439 -4.128 RESID 6 (V): HA 4.169 4.169 4.179 -0.010 RESID 6 (V): C 175.872 175.872 175.814 0.058 RESID 6 (V): CA 62.746 62.746 62.533 0.213 RESID 6 (V): CB 31.497 31.497 31.555 -0.058 RESID 6 (V): H 8.384 8.384 8.527 -0.143 RESID 7 (K): N 128.341 128.341 129.248 -0.907 RESID 7 (K): HA 4.965 4.965 4.819 0.146 RESID 7 (K): C 174.655 174.655 174.884 -0.229 RESID 7 (K): CA 53.609 53.609 53.384 0.225 RESID 7 (K): CB 36.574 36.574 34.940 1.634 RESID 7 (K): H 9.042 9.042 9.105 -0.063 RESID 8 (R): N 120.527 120.527 121.263 -0.736 RESID 8 (R): HA 4.364 4.364 4.787 -0.423 RESID 8 (R): C 174.148 174.148 175.754 -1.606 RESID 8 (R): CA 56.176 56.176 55.909 0.267 RESID 8 (R): CB 31.506 31.506 31.321 0.185 RESID 8 (R): H 8.791 8.791 8.642 0.149 RESID 9 (W): N 131.164 131.164 130.569 0.595 RESID 9 (W): HA 4.652 4.652 4.669 -0.017 RESID 9 (W): C 176.351 176.351 175.959 0.392 RESID 9 (W): CA 53.037 53.037 55.028 -1.991 RESID 9 (W): CB 28.066 28.066 29.040 -0.974 RESID 9 (W): H 8.994 8.994 9.143 -0.149 RESID 10 (G): N 117.757 117.757 118.422 -0.665 RESID 10 (G): C 173.798 173.798 173.955 -0.157 RESID 10 (G): CA 47.324 47.324 46.303 1.021 RESID 10 (G): H 9.134 9.134 8.112 1.022 RESID 11 (N): N 125.396 125.396 124.294 1.102 RESID 11 (N): HA 4.769 4.769 4.988 -0.219 RESID 11 (N): C 175.190 175.190 174.444 0.746 RESID 11 (N): CA 52.742 52.742 52.454 0.288 RESID 11 (N): CB 39.310 39.310 39.292 0.018 RESID 11 (N): H 8.667 8.667 8.563 0.104 RESID 12 (S): N 115.939 115.939 116.911 -0.972 RESID 12 (S): HA 5.038 5.038 4.867 0.171 RESID 12 (S): CA 56.293 56.293 56.181 0.112 RESID 12 (S): CB 65.254 65.254 65.241 0.013 RESID 12 (S): H 7.798 7.798 7.645 0.153 RESID 13 (P): HA 4.863 4.863 4.927 -0.064 RESID 13 (P): C 177.322 177.322 175.914 1.408 RESID 13 (P): CA 62.129 62.129 62.631 -0.502 RESID 13 (P): CB 32.618 32.618 31.420 1.198 RESID 14 (A): N 125.096 125.096 129.898 -4.802 RESID 14 (A): HA 5.289 5.289 4.837 0.452 RESID 14 (A): C 174.888 174.888 175.276 -0.388 RESID 14 (A): CA 51.770 51.770 51.373 0.397 RESID 14 (A): CB 24.271 24.271 22.624 1.647 RESID 14 (A): H 9.419 9.419 9.126 0.293 RESID 15 (V): N 116.316 116.316 122.265 -5.949 RESID 15 (V): HA 4.741 4.741 4.500 0.241 RESID 15 (V): C 175.375 175.375 175.546 -0.171 RESID 15 (V): CA 59.832 59.832 60.434 -0.602 RESID 15 (V): CB 35.541 35.541 35.087 0.454 RESID 15 (V): H 8.491 8.491 8.531 -0.040 RESID 16 (R): N 125.595 125.595 126.252 -0.657 RESID 16 (R): HA 4.733 4.733 4.429 0.304 RESID 16 (R): C 176.071 176.071 176.151 -0.080 RESID 16 (R): CA 56.204 56.204 55.053 1.151 RESID 16 (R): CB 30.493 30.493 30.418 0.075 RESID 16 (R): H 8.812 8.812 8.539 0.273 RESID 17 (I): N 123.572 123.572 126.761 -3.189 RESID 17 (I): HA 4.395 4.395 4.240 0.155 RESID 17 (I): CA 56.591 56.591 58.348 -1.757 RESID 17 (I): CB 38.781 38.781 38.645 0.136 RESID 17 (I): H 8.020 8.020 8.273 -0.253 RESID 18 (P): HA 4.391 4.391 4.385 0.006 RESID 18 (P): C 177.860 177.860 177.386 0.474 RESID 18 (P): CA 62.868 62.868 62.806 0.062 RESID 18 (P): CB 32.836 32.836 32.252 0.584 RESID 19 (A): N 128.602 128.602 129.307 -0.705 RESID 19 (A): HA 3.938 3.938 4.026 -0.088 RESID 19 (A): C 180.059 180.059 179.610 0.449 RESID 19 (A): CA 55.875 55.875 55.127 0.748 RESID 19 (A): CB 18.300 18.300 18.160 0.140 RESID 19 (A): H 8.975 8.975 8.775 0.200 RESID 20 (T): N 108.352 108.352 114.802 -6.450 RESID 20 (T): HA 4.041 4.041 4.068 -0.027 RESID 20 (T): C 177.381 177.381 176.461 0.920 RESID 20 (T): CA 64.688 64.688 65.996 -1.308 RESID 20 (T): CB 68.155 68.155 68.274 -0.119 RESID 20 (T): H 8.263 8.263 8.241 0.022 RESID 21 (L): N 121.199 121.199 121.717 -0.518 RESID 21 (L): HA 4.226 4.226 4.278 -0.052 RESID 21 (L): C 178.002 178.002 178.737 -0.735 RESID 21 (L): CA 56.943 56.943 56.949 -0.006 RESID 21 (L): CB 41.032 41.032 41.170 -0.139 RESID 21 (L): H 7.040 7.040 7.825 -0.785 RESID 22 (M): N 117.150 117.150 118.623 -1.473 RESID 22 (M): HA 4.019 4.019 3.945 0.074 RESID 22 (M): C 178.951 178.951 178.812 0.139 RESID 22 (M): CA 57.881 57.881 58.496 -0.615 RESID 22 (M): CB 30.803 30.803 31.074 -0.271 RESID 22 (M): H 7.415 7.415 8.227 -0.812 RESID 23 (Q): N 116.690 116.690 117.313 -0.623 RESID 23 (Q): HA 4.160 4.160 4.079 0.081 RESID 23 (Q): C 179.589 179.589 178.557 1.032 RESID 23 (Q): CA 58.515 58.515 58.455 0.060 RESID 23 (Q): CB 28.288 28.288 28.390 -0.102 RESID 23 (Q): H 7.953 7.953 8.010 -0.057 RESID 24 (A): N 122.104 122.104 121.319 0.785 RESID 24 (A): HA 4.108 4.108 4.199 -0.091 RESID 24 (A): C 179.010 179.010 178.603 0.407 RESID 24 (A): CA 54.745 54.745 54.416 0.329 RESID 24 (A): CB 18.719 18.719 18.979 -0.260 RESID 24 (A): H 7.617 7.617 7.457 0.160 RESID 25 (L): N 115.630 115.630 115.876 -0.246 RESID 25 (L): HA 4.306 4.306 4.473 -0.167 RESID 25 (L): C 175.862 175.862 176.064 -0.202 RESID 25 (L): CA 54.009 54.009 54.589 -0.580 RESID 25 (L): CB 43.617 43.617 42.603 1.014 RESID 25 (L): H 7.381 7.381 7.825 -0.444 RESID 26 (N): N 118.019 118.019 114.194 3.825 RESID 26 (N): HA 4.289 4.289 4.409 -0.120 RESID 26 (N): C 173.478 173.478 174.105 -0.627 RESID 26 (N): CA 54.193 54.193 54.093 0.100 RESID 26 (N): CB 37.358 37.358 36.603 0.755 RESID 26 (N): H 7.966 7.966 7.678 0.288 RESID 27 (L): N 118.539 118.539 112.796 5.743 RESID 27 (L): HA 4.583 4.583 5.056 -0.473 RESID 27 (L): C 174.995 174.995 174.874 0.121 RESID 27 (L): CA 53.740 53.740 53.170 0.570 RESID 27 (L): CB 46.165 46.165 45.017 1.148 RESID 27 (L): H 8.023 8.023 8.065 -0.042 RESID 28 (N): N 121.416 121.416 115.830 5.586 RESID 28 (N): HA 4.880 4.880 4.876 0.004 RESID 28 (N): C 174.980 174.980 174.805 0.175 RESID 28 (N): CA 51.344 51.344 51.614 -0.270 RESID 28 (N): CB 42.553 42.553 40.761 1.792 RESID 28 (N): H 8.889 8.889 8.264 0.625 RESID 29 (I): N 120.022 120.022 120.462 -0.440 RESID 29 (I): HA 3.327 3.327 4.085 -0.758 RESID 29 (I): C 176.499 176.499 176.853 -0.354 RESID 29 (I): CA 63.244 63.244 62.890 0.354 RESID 29 (I): CB 36.266 36.266 36.850 -0.584 RESID 29 (I): H 8.396 8.396 8.410 -0.014 RESID 30 (D): N 121.326 121.326 121.851 -0.525 RESID 30 (D): HA 4.401 4.401 4.406 -0.005 RESID 30 (D): C 175.994 175.994 175.173 0.821 RESID 30 (D): CA 57.943 57.943 55.285 2.658 RESID 30 (D): CB 38.815 38.815 40.591 -1.776 RESID 30 (D): H 9.114 9.114 8.789 0.326 RESID 31 (D): N 121.764 121.764 119.270 2.494 RESID 31 (D): HA 4.693 4.693 4.777 -0.084 RESID 31 (D): C 175.904 175.904 175.390 0.514 RESID 31 (D): CA 55.292 55.292 54.184 1.108 RESID 31 (D): CB 41.176 41.176 42.432 -1.256 RESID 31 (D): H 8.056 8.056 7.875 0.181 RESID 32 (E): N 120.895 120.895 121.340 -0.445 RESID 32 (E): HA 4.696 4.696 4.573 0.123 RESID 32 (E): C 176.717 176.717 174.933 1.784 RESID 32 (E): CA 56.409 56.409 55.388 1.021 RESID 32 (E): CB 31.304 31.304 31.059 0.245 RESID 32 (E): H 8.683 8.683 8.564 0.119 RESID 33 (V): N 114.605 114.605 120.426 -5.821 RESID 33 (V): HA 5.006 5.006 4.388 0.618 RESID 33 (V): C 173.447 173.447 174.307 -0.860 RESID 33 (V): CA 58.428 58.428 59.493 -1.065 RESID 33 (V): CB 35.764 35.764 34.321 1.444 RESID 33 (V): H 8.423 8.423 8.329 0.094 RESID 34 (K): N 122.276 122.276 123.883 -1.607 RESID 34 (K): HA 4.767 4.767 4.667 0.100 RESID 34 (K): C 175.062 175.062 175.174 -0.112 RESID 34 (K): CA 54.652 54.652 54.913 -0.262 RESID 34 (K): CB 34.857 34.857 34.163 0.694 RESID 34 (K): H 8.989 8.989 8.864 0.125 RESID 35 (I): N 124.021 124.021 128.833 -4.812 RESID 35 (I): HA 5.054 5.054 4.601 0.453 RESID 35 (I): C 174.111 174.111 175.543 -1.432 RESID 35 (I): CA 60.238 60.238 60.680 -0.442 RESID 35 (I): CB 39.989 39.989 38.335 1.654 RESID 35 (I): H 8.717 8.717 8.716 0.001 RESID 36 (D): N 126.126 126.126 129.018 -2.892 RESID 36 (D): HA 5.054 5.054 5.004 0.050 RESID 36 (D): C 173.496 173.496 174.341 -0.845 RESID 36 (D): CA 52.243 52.243 53.120 -0.876 RESID 36 (D): CB 45.280 45.280 44.533 0.747 RESID 36 (D): H 8.948 8.948 8.960 -0.012 RESID 37 (L): N 123.664 123.664 125.534 -1.870 RESID 37 (L): HA 5.201 5.201 5.025 0.176 RESID 37 (L): C 175.865 175.865 175.829 0.036 RESID 37 (L): CA 54.061 54.061 54.201 -0.140 RESID 37 (L): CB 44.306 44.306 42.675 1.631 RESID 37 (L): H 8.629 8.629 8.737 -0.108 RESID 38 (V): N 126.795 126.795 126.889 -0.094 RESID 38 (V): HA 4.189 4.189 4.325 -0.136 RESID 38 (V): C 175.379 175.379 174.992 0.387 RESID 38 (V): CA 61.480 61.480 61.822 -0.341 RESID 38 (V): CB 35.102 35.102 33.906 1.196 RESID 38 (V): H 8.772 8.772 9.117 -0.345 RESID 39 (D): N 127.355 127.355 127.583 -0.228 RESID 39 (D): HA 4.221 4.221 4.329 -0.108 RESID 39 (D): C 175.944 175.944 176.169 -0.225 RESID 39 (D): CA 55.224 55.224 55.276 -0.052 RESID 39 (D): CB 40.006 40.006 39.786 0.220 RESID 39 (D): H 9.154 9.154 9.242 -0.088 RESID 40 (G): N 103.124 103.124 101.761 1.363 RESID 40 (G): C 172.842 172.842 173.824 -0.982 RESID 40 (G): CA 46.062 46.062 45.094 0.968 RESID 40 (G): H 8.425 8.425 8.367 0.058 RESID 41 (K): N 117.155 117.155 120.444 -3.289 RESID 41 (K): HA 4.745 4.745 4.693 0.052 RESID 41 (K): C 174.385 174.385 174.994 -0.609 RESID 41 (K): CA 54.490 54.490 54.164 0.326 RESID 41 (K): CB 35.244 35.244 35.269 -0.025 RESID 41 (K): H 7.676 7.676 7.683 -0.007 RESID 42 (L): N 119.938 119.938 125.508 -5.570 RESID 42 (L): HA 5.066 5.066 4.827 0.239 RESID 42 (L): C 174.895 174.895 176.487 -1.592 RESID 42 (L): CA 53.560 53.560 54.278 -0.718 RESID 42 (L): CB 43.448 43.448 42.700 0.748 RESID 42 (L): H 8.585 8.585 8.587 -0.002 RESID 43 (I): N 123.764 123.764 126.125 -2.361 RESID 43 (I): HA 4.925 4.925 4.355 0.570 RESID 43 (I): C 175.893 175.893 174.597 1.296 RESID 43 (I): CA 59.287 59.287 59.155 0.132 RESID 43 (I): CB 39.178 39.178 38.761 0.417 RESID 43 (I): H 9.075 9.075 9.150 -0.075 RESID 44 (I): N 126.815 126.815 128.311 -1.496 RESID 44 (I): HA 4.956 4.956 4.563 0.393 RESID 44 (I): C 174.230 174.230 176.031 -1.801 RESID 44 (I): CA 60.218 60.218 58.750 1.468 RESID 44 (I): CB 39.161 39.161 37.497 1.664 RESID 44 (I): H 9.411 9.411 8.618 0.793 RESID 45 (E): N 126.742 126.742 130.301 -3.559 RESID 45 (E): HA 5.174 5.174 4.965 0.209 RESID 45 (E): CA 51.951 51.951 52.604 -0.653 RESID 45 (E): CB 33.866 33.866 32.945 0.921 RESID 45 (E): H 8.929 8.929 8.894 0.035 RESID 46 (P): HA 4.552 4.552 4.549 0.003 RESID 46 (P): C 175.856 175.856 176.080 -0.224 RESID 46 (P): CA 63.215 63.215 62.135 1.080 RESID 46 (P): CB 32.438 32.438 32.944 -0.506 RESID 47 (V): N 123.846 123.846 121.615 2.231 RESID 47 (V): HA 4.017 4.017 4.156 -0.139 RESID 47 (V): C 175.776 175.776 175.001 0.775 RESID 47 (V): CA 62.656 62.656 61.438 1.218 RESID 47 (V): CB 32.271 32.271 32.075 0.196 RESID 47 (V): H 7.893 7.893 7.987 -0.094 RESID 48 (R): N 126.674 126.674 127.892 -1.218 RESID 48 (R): HA 4.406 4.406 4.329 0.077 RESID 48 (R): C 175.887 175.887 175.690 0.197 RESID 48 (R): CA 55.520 55.520 56.292 -0.772 RESID 48 (R): CB 30.801 30.801 30.665 0.136 RESID 48 (R): H 8.646 8.646 7.961 0.685 RESID 49 (K): N 124.176 124.176 122.870 1.306 RESID 49 (K): HA 4.359 4.359 4.581 -0.222 RESID 49 (K): C 175.579 175.579 175.333 0.246 RESID 49 (K): CA 56.170 56.170 55.536 0.634 RESID 49 (K): CB 33.218 33.218 32.284 0.934 RESID 49 (K): H 8.563 8.563 8.410 0.153 N HA C CA CB H RESID -14 (K): -1.820 -0.477 -1.199 0.413 0.899 -0.482 RESID -13 (V): 4.593 0.060 -1.002 -1.790 1.158 0.512 RESID -12 (H): 5.156 ----- ----- -2.241 0.429 -0.006 RESID -7 (H): ----- -0.136 0.195 0.468 -0.195 ----- RESID -6 (M): -4.007 -0.144 0.949 0.278 0.620 -0.168 RESID -5 (S): -5.877 -0.332 0.371 1.069 -1.558 -0.154 RESID -4 (D): -4.172 0.219 -1.111 -2.322 0.397 -0.576 RESID -3 (D): 1.929 0.101 -1.145 -1.295 0.049 0.091 RESID -2 (D): 2.172 0.132 -0.380 -0.670 0.129 0.126 RESID -1 (D): -0.026 0.023 0.182 -0.367 -0.159 0.300 RESID 0 (K): -8.045 -0.192 0.400 0.542 1.126 -0.200 RESID 1 (G): -3.386 ----- -0.835 0.718 ----- 0.445 RESID 2 (I): -1.875 0.018 0.559 -0.331 1.965 0.578 RESID 3 (H): -2.348 0.453 0.125 -1.153 -0.609 0.004 RESID 4 (S): -0.880 -0.001 1.090 -1.641 -0.710 0.210 RESID 5 (S): -2.242 0.854 0.484 -1.405 1.643 0.383 RESID 6 (V): -4.128 -0.010 0.058 0.213 -0.058 -0.143 RESID 7 (K): -0.907 0.146 -0.229 0.225 1.634 -0.063 RESID 8 (R): -0.736 -0.423 -1.606 0.267 0.185 0.149 RESID 9 (W): 0.595 -0.017 0.392 -1.991 -0.974 -0.149 RESID 10 (G): -0.665 ----- -0.157 1.021 ----- 1.022 RESID 11 (N): 1.102 -0.219 0.746 0.288 0.018 0.104 RESID 12 (S): -0.972 0.171 ----- 0.112 0.013 0.153 RESID 13 (P): ----- -0.064 1.408 -0.502 1.198 ----- RESID 14 (A): -4.802 0.452 -0.388 0.397 1.647 0.293 RESID 15 (V): -5.949 0.241 -0.171 -0.602 0.454 -0.040 RESID 16 (R): -0.657 0.304 -0.080 1.151 0.075 0.273 RESID 17 (I): -3.189 0.155 ----- -1.757 0.136 -0.253 RESID 18 (P): ----- 0.006 0.474 0.062 0.584 ----- RESID 19 (A): -0.705 -0.088 0.449 0.748 0.140 0.200 RESID 20 (T): -6.450 -0.027 0.920 -1.308 -0.119 0.022 RESID 21 (L): -0.518 -0.052 -0.735 -0.006 -0.139 -0.785 RESID 22 (M): -1.473 0.074 0.139 -0.615 -0.271 -0.812 RESID 23 (Q): -0.623 0.081 1.032 0.060 -0.102 -0.057 RESID 24 (A): 0.785 -0.091 0.407 0.329 -0.260 0.160 RESID 25 (L): -0.246 -0.167 -0.202 -0.580 1.014 -0.444 RESID 26 (N): 3.825 -0.120 -0.627 0.100 0.755 0.288 RESID 27 (L): 5.743 -0.473 0.121 0.570 1.148 -0.042 RESID 28 (N): 5.586 0.004 0.175 -0.270 1.792 0.625 RESID 29 (I): -0.440 -0.758 -0.354 0.354 -0.584 -0.014 RESID 30 (D): -0.525 -0.005 0.821 2.658 -1.776 0.326 RESID 31 (D): 2.494 -0.084 0.514 1.108 -1.256 0.181 RESID 32 (E): -0.445 0.123 1.784 1.021 0.245 0.119 RESID 33 (V): -5.821 0.618 -0.860 -1.065 1.444 0.094 RESID 34 (K): -1.607 0.100 -0.112 -0.262 0.694 0.125 RESID 35 (I): -4.812 0.453 -1.432 -0.442 1.654 0.001 RESID 36 (D): -2.892 0.050 -0.845 -0.876 0.747 -0.012 RESID 37 (L): -1.870 0.176 0.036 -0.140 1.631 -0.108 RESID 38 (V): -0.094 -0.136 0.387 -0.341 1.196 -0.345 RESID 39 (D): -0.228 -0.108 -0.225 -0.052 0.220 -0.088 RESID 40 (G): 1.363 ----- -0.982 0.968 ----- 0.058 RESID 41 (K): -3.289 0.052 -0.609 0.326 -0.025 -0.007 RESID 42 (L): -5.570 0.239 -1.592 -0.718 0.748 -0.002 RESID 43 (I): -2.361 0.570 1.296 0.132 0.417 -0.075 RESID 44 (I): -1.496 0.393 -1.801 1.468 1.664 0.793 RESID 45 (E): -3.559 0.209 ----- -0.653 0.921 0.035 RESID 46 (P): ----- 0.003 -0.224 1.080 -0.506 ----- RESID 47 (V): 2.231 -0.139 0.775 1.218 0.196 -0.094 RESID 48 (R): -1.218 0.077 0.197 -0.772 0.136 0.685 RESID 49 (K): 1.306 -0.222 0.246 0.634 0.934 0.153 DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 56 Average Difference: 1.144 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 63 Average Difference: -0.042 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.789 ppm Count: 57 Average Difference: 0.041 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 61 Average Difference: 0.095 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 58 Average Difference: -0.368 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 56 Average Difference: -0.061 +/- 0.341 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.780 -0.173 RESID -15 (H): C 174.805 174.805 174.950 -0.145 RESID -15 (H): CA 56.098 56.098 55.583 0.515 RESID -15 (H): CB 30.380 30.380 30.971 -0.591 RESID -14 (K): N 122.750 122.750 122.804 -0.054 RESID -14 (K): HA 4.243 4.243 4.237 0.006 RESID -14 (K): C 176.150 176.150 175.919 0.231 RESID -14 (K): CA 56.348 56.348 55.860 0.488 RESID -14 (K): CB 32.985 32.985 32.735 0.250 RESID -14 (K): H 8.354 8.354 8.568 -0.214 RESID -13 (V): N 121.546 121.546 125.680 -4.134 RESID -13 (V): HA 3.978 3.978 3.981 -0.003 RESID -13 (V): C 175.611 175.611 175.910 -0.299 RESID -13 (V): CA 62.148 62.148 62.765 -0.617 RESID -13 (V): CB 32.815 32.815 32.784 0.031 RESID -13 (V): H 8.098 8.098 8.810 -0.712 RESID -12 (H): N 123.329 123.329 128.712 -5.383 RESID -12 (H): CA 55.526 55.526 56.380 -0.854 RESID -12 (H): CB 30.440 30.440 27.961 2.479 RESID -12 (H): H 8.438 8.438 8.765 -0.327 RESID -7 (H): HA 4.606 4.606 4.776 -0.170 RESID -7 (H): C 174.714 174.714 175.059 -0.345 RESID -7 (H): CA 55.981 55.981 54.477 1.504 RESID -7 (H): CB 29.905 29.905 30.610 -0.705 RESID -6 (M): N 122.431 122.431 125.182 -2.751 RESID -6 (M): HA 4.453 4.453 4.876 -0.423 RESID -6 (M): C 176.091 176.091 176.160 -0.069 RESID -6 (M): CA 55.658 55.658 54.898 0.760 RESID -6 (M): CB 32.952 32.952 31.605 1.347 RESID -6 (M): H 8.520 8.520 8.952 -0.432 RESID -5 (S): N 116.616 116.616 119.087 -2.471 RESID -5 (S): HA 4.444 4.444 4.225 0.219 RESID -5 (S): C 174.462 174.462 175.898 -1.436 RESID -5 (S): CA 58.379 58.379 61.537 -3.158 RESID -5 (S): CB 63.989 63.989 63.013 0.976 RESID -5 (S): H 8.410 8.410 8.185 0.225 RESID -4 (D): N 122.320 122.320 120.167 2.153 RESID -4 (D): HA 4.602 4.602 4.478 0.124 RESID -4 (D): C 176.198 176.198 176.466 -0.268 RESID -4 (D): CA 54.780 54.780 56.698 -1.918 RESID -4 (D): CB 41.117 41.117 40.349 0.768 RESID -4 (D): H 8.429 8.429 8.615 -0.186 RESID -3 (D): N 119.793 119.793 117.379 2.414 RESID -3 (D): HA 4.564 4.564 4.578 -0.014 RESID -3 (D): C 176.246 176.246 176.912 -0.666 RESID -3 (D): CA 54.729 54.729 55.783 -1.054 RESID -3 (D): CB 41.194 41.194 41.516 -0.322 RESID -3 (D): H 8.206 8.206 7.520 0.686 RESID -2 (D): N 120.270 120.270 118.750 1.520 RESID -2 (D): HA 4.567 4.567 4.571 -0.004 RESID -2 (D): C 176.053 176.053 176.238 -0.185 RESID -2 (D): CA 54.738 54.738 55.311 -0.573 RESID -2 (D): CB 41.244 41.244 41.905 -0.661 RESID -2 (D): H 8.170 8.170 7.676 0.494 RESID -1 (D): N 120.279 120.279 119.847 0.432 RESID -1 (D): HA 4.590 4.590 4.723 -0.133 RESID -1 (D): C 176.306 176.306 175.655 0.651 RESID -1 (D): CA 54.415 54.415 53.795 0.620 RESID -1 (D): CB 41.104 41.104 42.649 -1.545 RESID -1 (D): H 8.225 8.225 7.691 0.534 RESID 0 (K): N 121.408 121.408 123.422 -2.014 RESID 0 (K): HA 4.385 4.385 4.482 -0.097 RESID 0 (K): C 177.017 177.017 176.838 0.179 RESID 0 (K): CA 56.097 56.097 55.824 0.273 RESID 0 (K): CB 32.969 32.969 32.654 0.315 RESID 0 (K): H 8.251 8.251 8.265 -0.014 RESID 1 (G): N 109.054 109.054 109.926 -0.872 RESID 1 (G): C 173.630 173.630 174.178 -0.548 RESID 1 (G): CA 45.285 45.285 44.272 1.013 RESID 1 (G): H 8.370 8.370 8.513 -0.143 RESID 2 (I): N 120.862 120.862 122.121 -1.259 RESID 2 (I): HA 4.297 4.297 3.908 0.389 RESID 2 (I): C 175.993 175.993 176.110 -0.117 RESID 2 (I): CA 60.832 60.832 61.160 -0.328 RESID 2 (I): CB 39.733 39.733 37.583 2.150 RESID 2 (I): H 8.579 8.579 8.215 0.364 RESID 3 (H): N 124.483 124.483 125.500 -1.017 RESID 3 (H): HA 5.234 5.234 4.681 0.553 RESID 3 (H): C 174.751 174.751 174.218 0.533 RESID 3 (H): CA 55.285 55.285 56.099 -0.814 RESID 3 (H): CB 30.076 30.076 30.234 -0.158 RESID 3 (H): H 8.920 8.920 8.293 0.627 RESID 4 (S): N 117.417 117.417 118.818 -1.401 RESID 4 (S): HA 4.712 4.712 4.807 -0.095 RESID 4 (S): C 174.112 174.112 173.310 0.802 RESID 4 (S): CA 56.102 56.102 57.997 -1.895 RESID 4 (S): CB 64.679 64.679 65.555 -0.876 RESID 4 (S): H 8.925 8.925 8.860 0.065 RESID 5 (S): N 114.372 114.372 116.519 -2.147 RESID 5 (S): HA 5.390 5.390 4.794 0.596 RESID 5 (S): C 173.075 173.075 172.752 0.323 RESID 5 (S): CA 57.153 57.153 57.904 -0.751 RESID 5 (S): CB 65.752 65.752 64.952 0.800 RESID 5 (S): H 8.623 8.623 8.205 0.418 RESID 6 (V): N 121.311 121.311 121.992 -0.681 RESID 6 (V): HA 4.169 4.169 4.417 -0.248 RESID 6 (V): C 175.872 175.872 176.111 -0.239 RESID 6 (V): CA 62.746 62.746 61.974 0.772 RESID 6 (V): CB 31.497 31.497 32.508 -1.012 RESID 6 (V): H 8.384 8.384 8.470 -0.086 RESID 7 (K): N 128.341 128.341 127.991 0.350 RESID 7 (K): HA 4.965 4.965 4.868 0.097 RESID 7 (K): C 174.655 174.655 174.584 0.071 RESID 7 (K): CA 53.609 53.609 54.372 -0.763 RESID 7 (K): CB 36.574 36.574 36.391 0.183 RESID 7 (K): H 9.042 9.042 8.768 0.274 RESID 8 (R): N 120.527 120.527 121.064 -0.537 RESID 8 (R): HA 4.364 4.364 4.728 -0.364 RESID 8 (R): C 174.148 174.148 175.301 -1.153 RESID 8 (R): CA 56.176 56.176 56.042 0.134 RESID 8 (R): CB 31.506 31.506 31.960 -0.454 RESID 8 (R): H 8.791 8.791 8.594 0.197 RESID 9 (W): N 131.164 131.164 130.412 0.752 RESID 9 (W): HA 4.652 4.652 4.711 -0.059 RESID 9 (W): C 176.351 176.351 175.973 0.378 RESID 9 (W): CA 53.037 53.037 54.771 -1.734 RESID 9 (W): CB 28.066 28.066 29.257 -1.191 RESID 9 (W): H 8.994 8.994 9.202 -0.208 RESID 10 (G): N 117.757 117.757 117.679 0.078 RESID 10 (G): C 173.798 173.798 173.899 -0.101 RESID 10 (G): CA 47.324 47.324 46.170 1.154 RESID 10 (G): H 9.134 9.134 8.101 1.033 RESID 11 (N): N 125.396 125.396 122.592 2.804 RESID 11 (N): HA 4.769 4.769 4.804 -0.035 RESID 11 (N): C 175.190 175.190 174.237 0.953 RESID 11 (N): CA 52.742 52.742 53.002 -0.260 RESID 11 (N): CB 39.310 39.310 38.748 0.562 RESID 11 (N): H 8.667 8.667 8.484 0.183 RESID 12 (S): N 115.939 115.939 117.503 -1.564 RESID 12 (S): HA 5.038 5.038 4.958 0.080 RESID 12 (S): CA 56.293 56.293 54.976 1.317 RESID 12 (S): CB 65.254 65.254 64.540 0.714 RESID 12 (S): H 7.798 7.798 7.708 0.090 RESID 13 (P): HA 4.863 4.863 4.751 0.112 RESID 13 (P): C 177.322 177.322 175.813 1.509 RESID 13 (P): CA 62.129 62.129 63.004 -0.875 RESID 13 (P): CB 32.618 32.618 31.691 0.927 RESID 14 (A): N 125.096 125.096 128.565 -3.469 RESID 14 (A): HA 5.289 5.289 4.852 0.437 RESID 14 (A): C 174.888 174.888 175.261 -0.373 RESID 14 (A): CA 51.770 51.770 51.104 0.666 RESID 14 (A): CB 24.271 24.271 22.778 1.493 RESID 14 (A): H 9.419 9.419 9.177 0.242 RESID 15 (V): N 116.316 116.316 122.652 -6.336 RESID 15 (V): HA 4.741 4.741 4.386 0.354 RESID 15 (V): C 175.375 175.375 176.174 -0.799 RESID 15 (V): CA 59.832 59.832 61.103 -1.271 RESID 15 (V): CB 35.541 35.541 33.400 2.141 RESID 15 (V): H 8.491 8.491 8.608 -0.117 RESID 16 (R): N 125.595 125.595 127.364 -1.769 RESID 16 (R): HA 4.733 4.733 4.328 0.405 RESID 16 (R): C 176.071 176.071 175.741 0.330 RESID 16 (R): CA 56.204 56.204 55.796 0.408 RESID 16 (R): CB 30.493 30.493 30.433 0.060 RESID 16 (R): H 8.812 8.812 8.390 0.422 RESID 17 (I): N 123.572 123.572 126.530 -2.958 RESID 17 (I): HA 4.395 4.395 4.352 0.043 RESID 17 (I): CA 56.591 56.591 57.799 -1.208 RESID 17 (I): CB 38.781 38.781 38.891 -0.110 RESID 17 (I): H 8.020 8.020 8.199 -0.179 RESID 18 (P): HA 4.391 4.391 4.439 -0.048 RESID 18 (P): C 177.860 177.860 177.169 0.691 RESID 18 (P): CA 62.868 62.868 62.731 0.137 RESID 18 (P): CB 32.836 32.836 32.136 0.700 RESID 19 (A): N 128.602 128.602 129.239 -0.637 RESID 19 (A): HA 3.938 3.938 4.017 -0.079 RESID 19 (A): C 180.059 180.059 179.429 0.630 RESID 19 (A): CA 55.875 55.875 54.991 0.884 RESID 19 (A): CB 18.300 18.300 18.226 0.074 RESID 19 (A): H 8.975 8.975 8.767 0.208 RESID 20 (T): N 108.352 108.352 115.391 -7.039 RESID 20 (T): HA 4.041 4.041 4.192 -0.151 RESID 20 (T): C 177.381 177.381 176.221 1.160 RESID 20 (T): CA 64.688 64.688 66.716 -2.028 RESID 20 (T): CB 68.155 68.155 68.454 -0.299 RESID 20 (T): H 8.263 8.263 8.250 0.013 RESID 21 (L): N 121.199 121.199 121.308 -0.109 RESID 21 (L): HA 4.226 4.226 4.236 -0.010 RESID 21 (L): C 178.002 178.002 178.375 -0.373 RESID 21 (L): CA 56.943 56.943 57.218 -0.275 RESID 21 (L): CB 41.032 41.032 41.190 -0.158 RESID 21 (L): H 7.040 7.040 7.839 -0.799 RESID 22 (M): N 117.150 117.150 118.783 -1.633 RESID 22 (M): HA 4.019 4.019 3.946 0.073 RESID 22 (M): C 178.951 178.951 178.697 0.254 RESID 22 (M): CA 57.881 57.881 58.910 -1.028 RESID 22 (M): CB 30.803 30.803 31.435 -0.632 RESID 22 (M): H 7.415 7.415 7.676 -0.261 RESID 23 (Q): N 116.690 116.690 116.961 -0.271 RESID 23 (Q): HA 4.160 4.160 4.046 0.114 RESID 23 (Q): C 179.589 179.589 178.890 0.699 RESID 23 (Q): CA 58.515 58.515 58.499 0.016 RESID 23 (Q): CB 28.288 28.288 28.352 -0.064 RESID 23 (Q): H 7.953 7.953 8.097 -0.144 RESID 24 (A): N 122.104 122.104 121.915 0.189 RESID 24 (A): HA 4.108 4.108 4.188 -0.080 RESID 24 (A): C 179.010 179.010 178.531 0.479 RESID 24 (A): CA 54.745 54.745 54.414 0.331 RESID 24 (A): CB 18.719 18.719 18.750 -0.031 RESID 24 (A): H 7.617 7.617 7.482 0.135 RESID 25 (L): N 115.630 115.630 115.666 -0.036 RESID 25 (L): HA 4.306 4.306 4.488 -0.182 RESID 25 (L): C 175.862 175.862 176.070 -0.208 RESID 25 (L): CA 54.009 54.009 54.284 -0.275 RESID 25 (L): CB 43.617 43.617 42.204 1.413 RESID 25 (L): H 7.381 7.381 7.609 -0.228 RESID 26 (N): N 118.019 118.019 113.539 4.480 RESID 26 (N): HA 4.289 4.289 4.467 -0.178 RESID 26 (N): C 173.478 173.478 174.786 -1.308 RESID 26 (N): CA 54.193 54.193 54.307 -0.114 RESID 26 (N): CB 37.358 37.358 37.914 -0.556 RESID 26 (N): H 7.966 7.966 7.493 0.473 RESID 27 (L): N 118.539 118.539 116.394 2.145 RESID 27 (L): HA 4.583 4.583 4.753 -0.170 RESID 27 (L): C 174.995 174.995 174.733 0.262 RESID 27 (L): CA 53.740 53.740 54.146 -0.406 RESID 27 (L): CB 46.165 46.165 43.962 2.203 RESID 27 (L): H 8.023 8.023 7.677 0.346 RESID 28 (N): N 121.416 121.416 115.317 6.099 RESID 28 (N): HA 4.880 4.880 4.818 0.062 RESID 28 (N): C 174.980 174.980 174.558 0.422 RESID 28 (N): CA 51.344 51.344 51.429 -0.085 RESID 28 (N): CB 42.553 42.553 40.514 2.039 RESID 28 (N): H 8.889 8.889 8.103 0.786 RESID 29 (I): N 120.022 120.022 120.562 -0.540 RESID 29 (I): HA 3.327 3.327 4.079 -0.752 RESID 29 (I): C 176.499 176.499 177.042 -0.543 RESID 29 (I): CA 63.244 63.244 62.801 0.443 RESID 29 (I): CB 36.266 36.266 36.921 -0.655 RESID 29 (I): H 8.396 8.396 8.452 -0.056 RESID 30 (D): N 121.326 121.326 122.572 -1.246 RESID 30 (D): HA 4.401 4.401 4.375 0.026 RESID 30 (D): C 175.994 175.994 175.048 0.946 RESID 30 (D): CA 57.943 57.943 55.341 2.602 RESID 30 (D): CB 38.815 38.815 40.684 -1.869 RESID 30 (D): H 9.114 9.114 8.854 0.260 RESID 31 (D): N 121.764 121.764 118.554 3.210 RESID 31 (D): HA 4.693 4.693 4.782 -0.089 RESID 31 (D): C 175.904 175.904 175.104 0.800 RESID 31 (D): CA 55.292 55.292 53.976 1.316 RESID 31 (D): CB 41.176 41.176 42.608 -1.432 RESID 31 (D): H 8.056 8.056 7.677 0.379 RESID 32 (E): N 120.895 120.895 122.057 -1.162 RESID 32 (E): HA 4.696 4.696 4.567 0.129 RESID 32 (E): C 176.717 176.717 175.122 1.595 RESID 32 (E): CA 56.409 56.409 55.748 0.661 RESID 32 (E): CB 31.304 31.304 31.093 0.211 RESID 32 (E): H 8.683 8.683 8.556 0.127 RESID 33 (V): N 114.605 114.605 118.639 -4.034 RESID 33 (V): HA 5.006 5.006 4.439 0.567 RESID 33 (V): C 173.447 173.447 174.501 -1.054 RESID 33 (V): CA 58.428 58.428 59.543 -1.115 RESID 33 (V): CB 35.764 35.764 34.876 0.888 RESID 33 (V): H 8.423 8.423 8.190 0.233 RESID 34 (K): N 122.276 122.276 123.213 -0.937 RESID 34 (K): HA 4.767 4.767 4.525 0.242 RESID 34 (K): C 175.062 175.062 175.551 -0.489 RESID 34 (K): CA 54.652 54.652 55.540 -0.888 RESID 34 (K): CB 34.857 34.857 33.646 1.211 RESID 34 (K): H 8.989 8.989 8.299 0.690 RESID 35 (I): N 124.021 124.021 127.271 -3.250 RESID 35 (I): HA 5.054 5.054 4.649 0.405 RESID 35 (I): C 174.111 174.111 175.437 -1.326 RESID 35 (I): CA 60.238 60.238 60.143 0.095 RESID 35 (I): CB 39.989 39.989 37.517 2.472 RESID 35 (I): H 8.717 8.717 8.665 0.052 RESID 36 (D): N 126.126 126.126 128.362 -2.236 RESID 36 (D): HA 5.054 5.054 4.819 0.235 RESID 36 (D): C 173.496 173.496 174.476 -0.980 RESID 36 (D): CA 52.243 52.243 53.046 -0.803 RESID 36 (D): CB 45.280 45.280 43.770 1.510 RESID 36 (D): H 8.948 8.948 8.287 0.661 RESID 37 (L): N 123.664 123.664 124.975 -1.311 RESID 37 (L): HA 5.201 5.201 4.930 0.271 RESID 37 (L): C 175.865 175.865 175.993 -0.128 RESID 37 (L): CA 54.061 54.061 53.788 0.273 RESID 37 (L): CB 44.306 44.306 42.213 2.093 RESID 37 (L): H 8.629 8.629 8.548 0.081 RESID 38 (V): N 126.795 126.795 126.275 0.520 RESID 38 (V): HA 4.189 4.189 4.331 -0.142 RESID 38 (V): C 175.379 175.379 175.583 -0.204 RESID 38 (V): CA 61.480 61.480 61.054 0.426 RESID 38 (V): CB 35.102 35.102 34.820 0.282 RESID 38 (V): H 8.772 8.772 8.350 0.422 RESID 39 (D): N 127.355 127.355 126.408 0.947 RESID 39 (D): HA 4.221 4.221 4.314 -0.093 RESID 39 (D): C 175.944 175.944 176.566 -0.622 RESID 39 (D): CA 55.224 55.224 55.525 -0.301 RESID 39 (D): CB 40.006 40.006 40.267 -0.261 RESID 39 (D): H 9.154 9.154 9.211 -0.057 RESID 40 (G): N 103.124 103.124 102.591 0.533 RESID 40 (G): C 172.842 172.842 173.396 -0.554 RESID 40 (G): CA 46.062 46.062 45.117 0.945 RESID 40 (G): H 8.425 8.425 8.481 -0.056 RESID 41 (K): N 117.155 117.155 118.808 -1.653 RESID 41 (K): HA 4.745 4.745 4.685 0.060 RESID 41 (K): C 174.385 174.385 174.882 -0.497 RESID 41 (K): CA 54.490 54.490 53.946 0.544 RESID 41 (K): CB 35.244 35.244 35.106 0.138 RESID 41 (K): H 7.676 7.676 7.991 -0.315 RESID 42 (L): N 119.938 119.938 121.718 -1.780 RESID 42 (L): HA 5.066 5.066 4.348 0.718 RESID 42 (L): C 174.895 174.895 176.407 -1.512 RESID 42 (L): CA 53.560 53.560 54.578 -1.018 RESID 42 (L): CB 43.448 43.448 42.313 1.135 RESID 42 (L): H 8.585 8.585 8.477 0.108 RESID 43 (I): N 123.764 123.764 124.502 -0.738 RESID 43 (I): HA 4.925 4.925 4.414 0.511 RESID 43 (I): C 175.893 175.893 174.753 1.140 RESID 43 (I): CA 59.287 59.287 59.006 0.281 RESID 43 (I): CB 39.178 39.178 40.761 -1.583 RESID 43 (I): H 9.075 9.075 8.176 0.899 RESID 44 (I): N 126.815 126.815 126.042 0.773 RESID 44 (I): HA 4.956 4.956 4.691 0.265 RESID 44 (I): C 174.230 174.230 175.368 -1.138 RESID 44 (I): CA 60.218 60.218 60.414 -0.196 RESID 44 (I): CB 39.161 39.161 39.688 -0.527 RESID 44 (I): H 9.411 9.411 8.472 0.939 RESID 45 (E): N 126.742 126.742 129.746 -3.004 RESID 45 (E): HA 5.174 5.174 4.908 0.266 RESID 45 (E): CA 51.951 51.951 52.449 -0.498 RESID 45 (E): CB 33.866 33.866 33.269 0.597 RESID 45 (E): H 8.929 8.929 8.450 0.479 RESID 46 (P): HA 4.552 4.552 4.799 -0.247 RESID 46 (P): C 175.856 175.856 175.970 -0.114 RESID 46 (P): CA 63.215 63.215 62.014 1.201 RESID 46 (P): CB 32.438 32.438 32.751 -0.313 RESID 47 (V): N 123.846 123.846 120.946 2.900 RESID 47 (V): HA 4.017 4.017 4.181 -0.164 RESID 47 (V): C 175.776 175.776 175.278 0.498 RESID 47 (V): CA 62.656 62.656 60.957 1.699 RESID 47 (V): CB 32.271 32.271 32.124 0.147 RESID 47 (V): H 7.893 7.893 7.890 0.003 RESID 48 (R): N 126.674 126.674 127.000 -0.326 RESID 48 (R): HA 4.406 4.406 4.358 0.048 RESID 48 (R): C 175.887 175.887 176.127 -0.240 RESID 48 (R): CA 55.520 55.520 55.962 -0.442 RESID 48 (R): CB 30.801 30.801 30.439 0.362 RESID 48 (R): H 8.646 8.646 8.367 0.279 RESID 49 (K): N 124.176 124.176 125.556 -1.380 RESID 49 (K): HA 4.359 4.359 4.410 -0.051 RESID 49 (K): C 175.579 175.579 175.915 -0.336 RESID 49 (K): CA 56.170 56.170 55.980 0.190 RESID 49 (K): CB 33.218 33.218 31.791 1.427 RESID 49 (K): H 8.563 8.563 8.539 0.024 N HA C CA CB H RESID -14 (K): -0.054 0.006 0.231 0.488 0.250 -0.214 RESID -13 (V): -4.134 -0.003 -0.299 -0.617 0.031 -0.712 RESID -12 (H): -5.383 ----- ----- -0.854 2.479 -0.327 RESID -7 (H): ----- -0.170 -0.345 1.504 -0.705 ----- RESID -6 (M): -2.751 -0.423 -0.069 0.760 1.347 -0.432 RESID -5 (S): -2.471 0.219 -1.436 -3.158 0.976 0.225 RESID -4 (D): 2.153 0.124 -0.268 -1.918 0.768 -0.186 RESID -3 (D): 2.414 -0.014 -0.666 -1.054 -0.322 0.686 RESID -2 (D): 1.520 -0.004 -0.185 -0.573 -0.661 0.494 RESID -1 (D): 0.432 -0.133 0.651 0.620 -1.545 0.534 RESID 0 (K): -2.014 -0.097 0.179 0.273 0.315 -0.014 RESID 1 (G): -0.872 ----- -0.548 1.013 ----- -0.143 RESID 2 (I): -1.259 0.389 -0.117 -0.328 2.150 0.364 RESID 3 (H): -1.017 0.553 0.533 -0.814 -0.158 0.627 RESID 4 (S): -1.401 -0.095 0.802 -1.895 -0.876 0.065 RESID 5 (S): -2.147 0.596 0.323 -0.751 0.800 0.418 RESID 6 (V): -0.681 -0.248 -0.239 0.772 -1.012 -0.086 RESID 7 (K): 0.350 0.097 0.071 -0.763 0.183 0.274 RESID 8 (R): -0.537 -0.364 -1.153 0.134 -0.454 0.197 RESID 9 (W): 0.752 -0.059 0.378 -1.734 -1.191 -0.208 RESID 10 (G): 0.078 ----- -0.101 1.154 ----- 1.033 RESID 11 (N): 2.804 -0.035 0.953 -0.260 0.562 0.183 RESID 12 (S): -1.564 0.080 ----- 1.317 0.714 0.090 RESID 13 (P): ----- 0.112 1.509 -0.875 0.927 ----- RESID 14 (A): -3.469 0.437 -0.373 0.666 1.493 0.242 RESID 15 (V): -6.336 0.354 -0.799 -1.271 2.141 -0.117 RESID 16 (R): -1.769 0.405 0.330 0.408 0.060 0.422 RESID 17 (I): -2.958 0.043 ----- -1.208 -0.110 -0.179 RESID 18 (P): ----- -0.048 0.691 0.137 0.700 ----- RESID 19 (A): -0.637 -0.079 0.630 0.884 0.074 0.208 RESID 20 (T): -7.039 -0.151 1.160 -2.028 -0.299 0.013 RESID 21 (L): -0.109 -0.010 -0.373 -0.275 -0.158 -0.799 RESID 22 (M): -1.633 0.073 0.254 -1.028 -0.632 -0.261 RESID 23 (Q): -0.271 0.114 0.699 0.016 -0.064 -0.144 RESID 24 (A): 0.189 -0.080 0.479 0.331 -0.031 0.135 RESID 25 (L): -0.036 -0.182 -0.208 -0.275 1.413 -0.228 RESID 26 (N): 4.480 -0.178 -1.308 -0.114 -0.556 0.473 RESID 27 (L): 2.145 -0.170 0.262 -0.406 2.203 0.346 RESID 28 (N): 6.099 0.062 0.422 -0.085 2.039 0.786 RESID 29 (I): -0.540 -0.752 -0.543 0.443 -0.655 -0.056 RESID 30 (D): -1.246 0.026 0.946 2.602 -1.869 0.260 RESID 31 (D): 3.210 -0.089 0.800 1.316 -1.432 0.379 RESID 32 (E): -1.162 0.129 1.595 0.661 0.211 0.127 RESID 33 (V): -4.034 0.567 -1.054 -1.115 0.888 0.233 RESID 34 (K): -0.937 0.242 -0.489 -0.888 1.211 0.690 RESID 35 (I): -3.250 0.405 -1.326 0.095 2.472 0.052 RESID 36 (D): -2.236 0.235 -0.980 -0.803 1.510 0.661 RESID 37 (L): -1.311 0.271 -0.128 0.273 2.093 0.081 RESID 38 (V): 0.520 -0.142 -0.204 0.426 0.282 0.422 RESID 39 (D): 0.947 -0.093 -0.622 -0.301 -0.261 -0.057 RESID 40 (G): 0.533 ----- -0.554 0.945 ----- -0.056 RESID 41 (K): -1.653 0.060 -0.497 0.544 0.138 -0.315 RESID 42 (L): -1.780 0.718 -1.512 -1.018 1.135 0.108 RESID 43 (I): -0.738 0.511 1.140 0.281 -1.583 0.899 RESID 44 (I): 0.773 0.265 -1.138 -0.196 -0.527 0.939 RESID 45 (E): -3.004 0.266 ----- -0.498 0.597 0.479 RESID 46 (P): ----- -0.247 -0.114 1.201 -0.313 ----- RESID 47 (V): 2.900 -0.164 0.498 1.699 0.147 0.003 RESID 48 (R): -0.326 0.048 -0.240 -0.442 0.362 0.279 RESID 49 (K): -1.380 -0.051 -0.336 0.190 1.427 0.024 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 56 Average Difference: 0.747 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 63 Average Difference: -0.055 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.728 ppm Count: 57 Average Difference: 0.050 +/- 0.733 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 61 Average Difference: 0.096 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 58 Average Difference: -0.312 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 56 Average Difference: -0.159 +/- 0.384 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.819 -0.212 RESID -15 (H): C 174.805 174.805 175.068 -0.263 RESID -15 (H): CA 56.098 56.098 55.672 0.426 RESID -15 (H): CB 30.380 30.380 30.384 -0.004 RESID -14 (K): N 122.750 122.750 125.710 -2.960 RESID -14 (K): HA 4.243 4.243 4.656 -0.413 RESID -14 (K): C 176.150 176.150 175.370 0.780 RESID -14 (K): CA 56.348 56.348 56.035 0.313 RESID -14 (K): CB 32.985 32.985 32.297 0.688 RESID -14 (K): H 8.354 8.354 8.636 -0.282 RESID -13 (V): N 121.546 121.546 117.825 3.721 RESID -13 (V): HA 3.978 3.978 4.407 -0.429 RESID -13 (V): C 175.611 175.611 175.041 0.570 RESID -13 (V): CA 62.148 62.148 62.294 -0.146 RESID -13 (V): CB 32.815 32.815 32.722 0.093 RESID -13 (V): H 8.098 8.098 8.611 -0.513 RESID -12 (H): N 123.329 123.329 120.076 3.253 RESID -12 (H): CA 55.526 55.526 56.110 -0.584 RESID -12 (H): CB 30.440 30.440 31.566 -1.126 RESID -12 (H): H 8.438 8.438 7.444 0.994 RESID -7 (H): HA 4.606 4.606 4.560 0.046 RESID -7 (H): C 174.714 174.714 174.554 0.160 RESID -7 (H): CA 55.981 55.981 55.437 0.544 RESID -7 (H): CB 29.905 29.905 31.048 -1.143 RESID -6 (M): N 122.431 122.431 118.409 4.022 RESID -6 (M): HA 4.453 4.453 4.379 0.074 RESID -6 (M): C 176.091 176.091 174.272 1.819 RESID -6 (M): CA 55.658 55.658 55.867 -0.209 RESID -6 (M): CB 32.952 32.952 31.370 1.582 RESID -6 (M): H 8.520 8.520 8.547 -0.027 RESID -5 (S): N 116.616 116.616 112.874 3.742 RESID -5 (S): HA 4.444 4.444 4.588 -0.144 RESID -5 (S): C 174.462 174.462 175.816 -1.354 RESID -5 (S): CA 58.379 58.379 59.094 -0.715 RESID -5 (S): CB 63.989 63.989 65.042 -1.053 RESID -5 (S): H 8.410 8.410 8.358 0.052 RESID -4 (D): N 122.320 122.320 122.068 0.252 RESID -4 (D): HA 4.602 4.602 4.581 0.021 RESID -4 (D): C 176.198 176.198 176.571 -0.373 RESID -4 (D): CA 54.780 54.780 55.679 -0.899 RESID -4 (D): CB 41.117 41.117 40.425 0.692 RESID -4 (D): H 8.429 8.429 8.671 -0.242 RESID -3 (D): N 119.793 119.793 116.991 2.802 RESID -3 (D): HA 4.564 4.564 4.575 -0.011 RESID -3 (D): C 176.246 176.246 175.900 0.346 RESID -3 (D): CA 54.729 54.729 53.177 1.552 RESID -3 (D): CB 41.194 41.194 40.157 1.037 RESID -3 (D): H 8.206 8.206 8.107 0.099 RESID -2 (D): N 120.270 120.270 120.805 -0.535 RESID -2 (D): HA 4.567 4.567 4.367 0.200 RESID -2 (D): C 176.053 176.053 175.662 0.391 RESID -2 (D): CA 54.738 54.738 56.738 -2.000 RESID -2 (D): CB 41.244 41.244 41.115 0.129 RESID -2 (D): H 8.170 8.170 7.734 0.436 RESID -1 (D): N 120.279 120.279 120.367 -0.088 RESID -1 (D): HA 4.590 4.590 4.625 -0.035 RESID -1 (D): C 176.306 176.306 175.475 0.831 RESID -1 (D): CA 54.415 54.415 54.891 -0.476 RESID -1 (D): CB 41.104 41.104 41.826 -0.722 RESID -1 (D): H 8.225 8.225 8.391 -0.166 RESID 0 (K): N 121.408 121.408 123.479 -2.071 RESID 0 (K): HA 4.385 4.385 4.674 -0.289 RESID 0 (K): C 177.017 177.017 176.818 0.199 RESID 0 (K): CA 56.097 56.097 55.661 0.436 RESID 0 (K): CB 32.969 32.969 31.934 1.035 RESID 0 (K): H 8.251 8.251 8.275 -0.024 RESID 1 (G): N 109.054 109.054 110.702 -1.648 RESID 1 (G): C 173.630 173.630 174.696 -1.066 RESID 1 (G): CA 45.285 45.285 46.895 -1.610 RESID 1 (G): H 8.370 8.370 9.108 -0.738 RESID 2 (I): N 120.862 120.862 122.445 -1.583 RESID 2 (I): HA 4.297 4.297 4.083 0.214 RESID 2 (I): C 175.993 175.993 174.469 1.524 RESID 2 (I): CA 60.832 60.832 60.557 0.275 RESID 2 (I): CB 39.733 39.733 36.170 3.563 RESID 2 (I): H 8.579 8.579 8.009 0.570 RESID 3 (H): N 124.483 124.483 124.739 -0.256 RESID 3 (H): HA 5.234 5.234 4.954 0.280 RESID 3 (H): C 174.751 174.751 174.214 0.537 RESID 3 (H): CA 55.285 55.285 55.393 -0.108 RESID 3 (H): CB 30.076 30.076 31.052 -0.977 RESID 3 (H): H 8.920 8.920 7.926 0.994 RESID 4 (S): N 117.417 117.417 117.617 -0.200 RESID 4 (S): HA 4.712 4.712 4.822 -0.110 RESID 4 (S): C 174.112 174.112 173.141 0.971 RESID 4 (S): CA 56.102 56.102 57.636 -1.534 RESID 4 (S): CB 64.679 64.679 64.463 0.216 RESID 4 (S): H 8.925 8.925 8.755 0.170 RESID 5 (S): N 114.372 114.372 116.260 -1.888 RESID 5 (S): HA 5.390 5.390 4.726 0.664 RESID 5 (S): C 173.075 173.075 172.507 0.568 RESID 5 (S): CA 57.153 57.153 58.064 -0.911 RESID 5 (S): CB 65.752 65.752 64.763 0.989 RESID 5 (S): H 8.623 8.623 8.120 0.503 RESID 6 (V): N 121.311 121.311 120.848 0.463 RESID 6 (V): HA 4.169 4.169 4.325 -0.156 RESID 6 (V): C 175.872 175.872 176.008 -0.136 RESID 6 (V): CA 62.746 62.746 62.153 0.593 RESID 6 (V): CB 31.497 31.497 32.563 -1.066 RESID 6 (V): H 8.384 8.384 8.515 -0.131 RESID 7 (K): N 128.341 128.341 128.100 0.241 RESID 7 (K): HA 4.965 4.965 4.852 0.113 RESID 7 (K): C 174.655 174.655 174.812 -0.157 RESID 7 (K): CA 53.609 53.609 54.276 -0.667 RESID 7 (K): CB 36.574 36.574 35.728 0.846 RESID 7 (K): H 9.042 9.042 8.988 0.054 RESID 8 (R): N 120.527 120.527 121.337 -0.810 RESID 8 (R): HA 4.364 4.364 4.604 -0.240 RESID 8 (R): C 174.148 174.148 175.364 -1.216 RESID 8 (R): CA 56.176 56.176 56.187 -0.011 RESID 8 (R): CB 31.506 31.506 31.144 0.362 RESID 8 (R): H 8.791 8.791 8.644 0.147 RESID 9 (W): N 131.164 131.164 130.489 0.675 RESID 9 (W): HA 4.652 4.652 4.624 0.028 RESID 9 (W): C 176.351 176.351 176.069 0.282 RESID 9 (W): CA 53.037 53.037 55.016 -1.979 RESID 9 (W): CB 28.066 28.066 28.816 -0.750 RESID 9 (W): H 8.994 8.994 8.984 0.010 RESID 10 (G): N 117.757 117.757 118.518 -0.761 RESID 10 (G): C 173.798 173.798 174.114 -0.316 RESID 10 (G): CA 47.324 47.324 46.366 0.958 RESID 10 (G): H 9.134 9.134 8.052 1.082 RESID 11 (N): N 125.396 125.396 123.988 1.408 RESID 11 (N): HA 4.769 4.769 4.969 -0.200 RESID 11 (N): C 175.190 175.190 174.122 1.068 RESID 11 (N): CA 52.742 52.742 52.761 -0.019 RESID 11 (N): CB 39.310 39.310 39.323 -0.013 RESID 11 (N): H 8.667 8.667 8.612 0.055 RESID 12 (S): N 115.939 115.939 116.389 -0.450 RESID 12 (S): HA 5.038 5.038 4.905 0.133 RESID 12 (S): CA 56.293 56.293 55.764 0.528 RESID 12 (S): CB 65.254 65.254 64.952 0.302 RESID 12 (S): H 7.798 7.798 7.662 0.136 RESID 13 (P): HA 4.863 4.863 4.862 0.001 RESID 13 (P): C 177.322 177.322 176.038 1.284 RESID 13 (P): CA 62.129 62.129 62.648 -0.519 RESID 13 (P): CB 32.618 32.618 31.875 0.743 RESID 14 (A): N 125.096 125.096 129.160 -4.064 RESID 14 (A): HA 5.289 5.289 4.927 0.362 RESID 14 (A): C 174.888 174.888 175.348 -0.460 RESID 14 (A): CA 51.770 51.770 51.376 0.394 RESID 14 (A): CB 24.271 24.271 22.649 1.622 RESID 14 (A): H 9.419 9.419 9.146 0.273 RESID 15 (V): N 116.316 116.316 119.800 -3.484 RESID 15 (V): HA 4.741 4.741 4.635 0.106 RESID 15 (V): C 175.375 175.375 175.866 -0.491 RESID 15 (V): CA 59.832 59.832 60.372 -0.540 RESID 15 (V): CB 35.541 35.541 33.691 1.850 RESID 15 (V): H 8.491 8.491 8.338 0.153 RESID 16 (R): N 125.595 125.595 125.325 0.270 RESID 16 (R): HA 4.733 4.733 4.441 0.292 RESID 16 (R): C 176.071 176.071 175.646 0.425 RESID 16 (R): CA 56.204 56.204 55.565 0.639 RESID 16 (R): CB 30.493 30.493 31.020 -0.527 RESID 16 (R): H 8.812 8.812 8.629 0.183 RESID 17 (I): N 123.572 123.572 126.949 -3.377 RESID 17 (I): HA 4.395 4.395 4.299 0.096 RESID 17 (I): CA 56.591 56.591 58.092 -1.501 RESID 17 (I): CB 38.781 38.781 38.370 0.410 RESID 17 (I): H 8.020 8.020 8.385 -0.365 RESID 18 (P): HA 4.391 4.391 4.397 -0.006 RESID 18 (P): C 177.860 177.860 177.199 0.661 RESID 18 (P): CA 62.868 62.868 62.469 0.399 RESID 18 (P): CB 32.836 32.836 32.563 0.273 RESID 19 (A): N 128.602 128.602 128.363 0.239 RESID 19 (A): HA 3.938 3.938 4.048 -0.110 RESID 19 (A): C 180.059 180.059 179.527 0.532 RESID 19 (A): CA 55.875 55.875 55.386 0.489 RESID 19 (A): CB 18.300 18.300 18.454 -0.155 RESID 19 (A): H 8.975 8.975 8.694 0.281 RESID 20 (T): N 108.352 108.352 115.174 -6.822 RESID 20 (T): HA 4.041 4.041 4.036 0.005 RESID 20 (T): C 177.381 177.381 176.188 1.193 RESID 20 (T): CA 64.688 64.688 66.750 -2.062 RESID 20 (T): CB 68.155 68.155 68.344 -0.189 RESID 20 (T): H 8.263 8.263 8.206 0.057 RESID 21 (L): N 121.199 121.199 121.283 -0.084 RESID 21 (L): HA 4.226 4.226 4.271 -0.045 RESID 21 (L): C 178.002 178.002 178.429 -0.427 RESID 21 (L): CA 56.943 56.943 57.076 -0.133 RESID 21 (L): CB 41.032 41.032 41.192 -0.160 RESID 21 (L): H 7.040 7.040 7.838 -0.798 RESID 22 (M): N 117.150 117.150 118.865 -1.715 RESID 22 (M): HA 4.019 4.019 3.941 0.078 RESID 22 (M): C 178.951 178.951 178.775 0.176 RESID 22 (M): CA 57.881 57.881 58.514 -0.633 RESID 22 (M): CB 30.803 30.803 31.133 -0.330 RESID 22 (M): H 7.415 7.415 8.267 -0.852 RESID 23 (Q): N 116.690 116.690 117.145 -0.455 RESID 23 (Q): HA 4.160 4.160 4.054 0.106 RESID 23 (Q): C 179.589 179.589 178.905 0.684 RESID 23 (Q): CA 58.515 58.515 58.551 -0.036 RESID 23 (Q): CB 28.288 28.288 28.428 -0.140 RESID 23 (Q): H 7.953 7.953 8.092 -0.139 RESID 24 (A): N 122.104 122.104 122.126 -0.022 RESID 24 (A): HA 4.108 4.108 4.178 -0.070 RESID 24 (A): C 179.010 179.010 178.643 0.367 RESID 24 (A): CA 54.745 54.745 54.476 0.269 RESID 24 (A): CB 18.719 18.719 18.808 -0.089 RESID 24 (A): H 7.617 7.617 7.453 0.164 RESID 25 (L): N 115.630 115.630 115.427 0.203 RESID 25 (L): HA 4.306 4.306 4.483 -0.177 RESID 25 (L): C 175.862 175.862 176.003 -0.141 RESID 25 (L): CA 54.009 54.009 54.304 -0.295 RESID 25 (L): CB 43.617 43.617 42.164 1.453 RESID 25 (L): H 7.381 7.381 7.812 -0.431 RESID 26 (N): N 118.019 118.019 113.672 4.347 RESID 26 (N): HA 4.289 4.289 4.409 -0.120 RESID 26 (N): C 173.478 173.478 174.569 -1.091 RESID 26 (N): CA 54.193 54.193 54.189 0.004 RESID 26 (N): CB 37.358 37.358 37.217 0.141 RESID 26 (N): H 7.966 7.966 7.490 0.476 RESID 27 (L): N 118.539 118.539 113.446 5.093 RESID 27 (L): HA 4.583 4.583 4.749 -0.166 RESID 27 (L): C 174.995 174.995 175.169 -0.174 RESID 27 (L): CA 53.740 53.740 53.822 -0.082 RESID 27 (L): CB 46.165 46.165 44.089 2.076 RESID 27 (L): H 8.023 8.023 8.019 0.004 RESID 28 (N): N 121.416 121.416 115.527 5.889 RESID 28 (N): HA 4.880 4.880 4.800 0.080 RESID 28 (N): C 174.980 174.980 174.724 0.256 RESID 28 (N): CA 51.344 51.344 51.425 -0.081 RESID 28 (N): CB 42.553 42.553 40.770 1.783 RESID 28 (N): H 8.889 8.889 7.998 0.891 RESID 29 (I): N 120.022 120.022 120.644 -0.622 RESID 29 (I): HA 3.327 3.327 4.048 -0.721 RESID 29 (I): C 176.499 176.499 176.388 0.111 RESID 29 (I): CA 63.244 63.244 62.911 0.333 RESID 29 (I): CB 36.266 36.266 37.415 -1.149 RESID 29 (I): H 8.396 8.396 8.308 0.088 RESID 30 (D): N 121.326 121.326 123.907 -2.581 RESID 30 (D): HA 4.401 4.401 4.430 -0.029 RESID 30 (D): C 175.994 175.994 175.026 0.968 RESID 30 (D): CA 57.943 57.943 55.334 2.609 RESID 30 (D): CB 38.815 38.815 41.016 -2.201 RESID 30 (D): H 9.114 9.114 8.582 0.532 RESID 31 (D): N 121.764 121.764 119.266 2.498 RESID 31 (D): HA 4.693 4.693 4.677 0.016 RESID 31 (D): C 175.904 175.904 176.101 -0.197 RESID 31 (D): CA 55.292 55.292 54.513 0.779 RESID 31 (D): CB 41.176 41.176 42.371 -1.195 RESID 31 (D): H 8.056 8.056 7.770 0.286 RESID 32 (E): N 120.895 120.895 126.197 -5.302 RESID 32 (E): HA 4.696 4.696 4.368 0.328 RESID 32 (E): C 176.717 176.717 175.054 1.663 RESID 32 (E): CA 56.409 56.409 56.523 -0.114 RESID 32 (E): CB 31.304 31.304 30.673 0.631 RESID 32 (E): H 8.683 8.683 8.695 -0.012 RESID 33 (V): N 114.605 114.605 118.924 -4.319 RESID 33 (V): HA 5.006 5.006 4.579 0.427 RESID 33 (V): C 173.447 173.447 174.581 -1.134 RESID 33 (V): CA 58.428 58.428 59.339 -0.911 RESID 33 (V): CB 35.764 35.764 35.284 0.480 RESID 33 (V): H 8.423 8.423 8.081 0.342 RESID 34 (K): N 122.276 122.276 124.784 -2.508 RESID 34 (K): HA 4.767 4.767 4.650 0.117 RESID 34 (K): C 175.062 175.062 175.235 -0.173 RESID 34 (K): CA 54.652 54.652 55.295 -0.643 RESID 34 (K): CB 34.857 34.857 34.414 0.443 RESID 34 (K): H 8.989 8.989 8.436 0.553 RESID 35 (I): N 124.021 124.021 124.763 -0.742 RESID 35 (I): HA 5.054 5.054 4.967 0.087 RESID 35 (I): C 174.111 174.111 175.684 -1.573 RESID 35 (I): CA 60.238 60.238 59.688 0.550 RESID 35 (I): CB 39.989 39.989 39.401 0.588 RESID 35 (I): H 8.717 8.717 8.450 0.267 RESID 36 (D): N 126.126 126.126 128.816 -2.690 RESID 36 (D): HA 5.054 5.054 4.829 0.225 RESID 36 (D): C 173.496 173.496 174.038 -0.542 RESID 36 (D): CA 52.243 52.243 52.881 -0.638 RESID 36 (D): CB 45.280 45.280 44.189 1.091 RESID 36 (D): H 8.948 8.948 8.808 0.140 RESID 37 (L): N 123.664 123.664 125.673 -2.009 RESID 37 (L): HA 5.201 5.201 5.346 -0.145 RESID 37 (L): C 175.865 175.865 176.155 -0.290 RESID 37 (L): CA 54.061 54.061 53.788 0.273 RESID 37 (L): CB 44.306 44.306 42.689 1.617 RESID 37 (L): H 8.629 8.629 8.409 0.220 RESID 38 (V): N 126.795 126.795 127.054 -0.259 RESID 38 (V): HA 4.189 4.189 4.233 -0.044 RESID 38 (V): C 175.379 175.379 174.835 0.544 RESID 38 (V): CA 61.480 61.480 61.494 -0.014 RESID 38 (V): CB 35.102 35.102 34.124 0.978 RESID 38 (V): H 8.772 8.772 8.647 0.125 RESID 39 (D): N 127.355 127.355 129.009 -1.654 RESID 39 (D): HA 4.221 4.221 4.240 -0.019 RESID 39 (D): C 175.944 175.944 177.140 -1.196 RESID 39 (D): CA 55.224 55.224 54.538 0.686 RESID 39 (D): CB 40.006 40.006 40.627 -0.621 RESID 39 (D): H 9.154 9.154 9.093 0.061 RESID 40 (G): N 103.124 103.124 105.090 -1.966 RESID 40 (G): C 172.842 172.842 174.430 -1.588 RESID 40 (G): CA 46.062 46.062 45.565 0.497 RESID 40 (G): H 8.425 8.425 8.501 -0.076 RESID 41 (K): N 117.155 117.155 121.457 -4.302 RESID 41 (K): HA 4.745 4.745 4.543 0.202 RESID 41 (K): C 174.385 174.385 175.577 -1.192 RESID 41 (K): CA 54.490 54.490 54.434 0.056 RESID 41 (K): CB 35.244 35.244 33.498 1.746 RESID 41 (K): H 7.676 7.676 7.582 0.094 RESID 42 (L): N 119.938 119.938 125.003 -5.065 RESID 42 (L): HA 5.066 5.066 4.458 0.608 RESID 42 (L): C 174.895 174.895 176.537 -1.642 RESID 42 (L): CA 53.560 53.560 54.369 -0.809 RESID 42 (L): CB 43.448 43.448 41.797 1.651 RESID 42 (L): H 8.585 8.585 8.632 -0.047 RESID 43 (I): N 123.764 123.764 125.934 -2.170 RESID 43 (I): HA 4.925 4.925 4.175 0.750 RESID 43 (I): C 175.893 175.893 174.956 0.937 RESID 43 (I): CA 59.287 59.287 60.272 -0.985 RESID 43 (I): CB 39.178 39.178 38.233 0.945 RESID 43 (I): H 9.075 9.075 8.924 0.151 RESID 44 (I): N 126.815 126.815 127.052 -0.237 RESID 44 (I): HA 4.956 4.956 5.044 -0.088 RESID 44 (I): C 174.230 174.230 175.784 -1.554 RESID 44 (I): CA 60.218 60.218 58.315 1.903 RESID 44 (I): CB 39.161 39.161 39.825 -0.664 RESID 44 (I): H 9.411 9.411 8.280 1.131 RESID 45 (E): N 126.742 126.742 129.576 -2.834 RESID 45 (E): HA 5.174 5.174 4.970 0.204 RESID 45 (E): CA 51.951 51.951 52.689 -0.738 RESID 45 (E): CB 33.866 33.866 33.040 0.826 RESID 45 (E): H 8.929 8.929 8.470 0.459 RESID 46 (P): HA 4.552 4.552 4.582 -0.030 RESID 46 (P): C 175.856 175.856 176.200 -0.344 RESID 46 (P): CA 63.215 63.215 62.200 1.015 RESID 46 (P): CB 32.438 32.438 32.795 -0.357 RESID 47 (V): N 123.846 123.846 121.983 1.863 RESID 47 (V): HA 4.017 4.017 4.251 -0.234 RESID 47 (V): C 175.776 175.776 174.831 0.945 RESID 47 (V): CA 62.656 62.656 61.167 1.489 RESID 47 (V): CB 32.271 32.271 31.594 0.677 RESID 47 (V): H 7.893 7.893 8.093 -0.200 RESID 48 (R): N 126.674 126.674 126.413 0.261 RESID 48 (R): HA 4.406 4.406 4.502 -0.096 RESID 48 (R): C 175.887 175.887 176.091 -0.204 RESID 48 (R): CA 55.520 55.520 55.404 0.116 RESID 48 (R): CB 30.801 30.801 30.967 -0.166 RESID 48 (R): H 8.646 8.646 7.833 0.813 RESID 49 (K): N 124.176 124.176 124.471 -0.295 RESID 49 (K): HA 4.359 4.359 4.422 -0.063 RESID 49 (K): C 175.579 175.579 176.367 -0.788 RESID 49 (K): CA 56.170 56.170 56.032 0.138 RESID 49 (K): CB 33.218 33.218 31.271 1.947 RESID 49 (K): H 8.563 8.563 8.512 0.051 N HA C CA CB H RESID -14 (K): -2.960 -0.413 0.780 0.313 0.688 -0.282 RESID -13 (V): 3.721 -0.429 0.570 -0.146 0.093 -0.513 RESID -12 (H): 3.253 ----- ----- -0.584 -1.126 0.994 RESID -7 (H): ----- 0.046 0.160 0.544 -1.143 ----- RESID -6 (M): 4.022 0.074 1.819 -0.209 1.582 -0.027 RESID -5 (S): 3.742 -0.144 -1.354 -0.715 -1.053 0.052 RESID -4 (D): 0.252 0.021 -0.373 -0.899 0.692 -0.242 RESID -3 (D): 2.802 -0.011 0.346 1.552 1.037 0.099 RESID -2 (D): -0.535 0.200 0.391 -2.000 0.129 0.436 RESID -1 (D): -0.088 -0.035 0.831 -0.476 -0.722 -0.166 RESID 0 (K): -2.071 -0.289 0.199 0.436 1.035 -0.024 RESID 1 (G): -1.648 ----- -1.066 -1.610 ----- -0.738 RESID 2 (I): -1.583 0.214 1.524 0.275 3.563 0.570 RESID 3 (H): -0.256 0.280 0.537 -0.108 -0.977 0.994 RESID 4 (S): -0.200 -0.110 0.971 -1.534 0.216 0.170 RESID 5 (S): -1.888 0.664 0.568 -0.911 0.989 0.503 RESID 6 (V): 0.463 -0.156 -0.136 0.593 -1.066 -0.131 RESID 7 (K): 0.241 0.113 -0.157 -0.667 0.846 0.054 RESID 8 (R): -0.810 -0.240 -1.216 -0.011 0.362 0.147 RESID 9 (W): 0.675 0.028 0.282 -1.979 -0.750 0.010 RESID 10 (G): -0.761 ----- -0.316 0.958 ----- 1.082 RESID 11 (N): 1.408 -0.200 1.068 -0.019 -0.013 0.055 RESID 12 (S): -0.450 0.133 ----- 0.528 0.302 0.136 RESID 13 (P): ----- 0.001 1.284 -0.519 0.743 ----- RESID 14 (A): -4.064 0.362 -0.460 0.394 1.622 0.273 RESID 15 (V): -3.484 0.106 -0.491 -0.540 1.850 0.153 RESID 16 (R): 0.270 0.292 0.425 0.639 -0.527 0.183 RESID 17 (I): -3.377 0.096 ----- -1.501 0.410 -0.365 RESID 18 (P): ----- -0.006 0.661 0.399 0.273 ----- RESID 19 (A): 0.239 -0.110 0.532 0.489 -0.155 0.281 RESID 20 (T): -6.822 0.005 1.193 -2.062 -0.189 0.057 RESID 21 (L): -0.084 -0.045 -0.427 -0.133 -0.160 -0.798 RESID 22 (M): -1.715 0.078 0.176 -0.633 -0.330 -0.852 RESID 23 (Q): -0.455 0.106 0.684 -0.036 -0.140 -0.139 RESID 24 (A): -0.022 -0.070 0.367 0.269 -0.089 0.164 RESID 25 (L): 0.203 -0.177 -0.141 -0.295 1.453 -0.431 RESID 26 (N): 4.347 -0.120 -1.091 0.004 0.141 0.476 RESID 27 (L): 5.093 -0.166 -0.174 -0.082 2.076 0.004 RESID 28 (N): 5.889 0.080 0.256 -0.081 1.783 0.891 RESID 29 (I): -0.622 -0.721 0.111 0.333 -1.149 0.088 RESID 30 (D): -2.581 -0.029 0.968 2.609 -2.201 0.532 RESID 31 (D): 2.498 0.016 -0.197 0.779 -1.195 0.286 RESID 32 (E): -5.302 0.328 1.663 -0.114 0.631 -0.012 RESID 33 (V): -4.319 0.427 -1.134 -0.911 0.480 0.342 RESID 34 (K): -2.508 0.117 -0.173 -0.643 0.443 0.553 RESID 35 (I): -0.742 0.087 -1.573 0.550 0.588 0.267 RESID 36 (D): -2.690 0.225 -0.542 -0.638 1.091 0.140 RESID 37 (L): -2.009 -0.145 -0.290 0.273 1.617 0.220 RESID 38 (V): -0.259 -0.044 0.544 -0.014 0.978 0.125 RESID 39 (D): -1.654 -0.019 -1.196 0.686 -0.621 0.061 RESID 40 (G): -1.966 ----- -1.588 0.497 ----- -0.076 RESID 41 (K): -4.302 0.202 -1.192 0.056 1.746 0.094 RESID 42 (L): -5.065 0.608 -1.642 -0.809 1.651 -0.047 RESID 43 (I): -2.170 0.750 0.937 -0.985 0.945 0.151 RESID 44 (I): -0.237 -0.088 -1.554 1.903 -0.664 1.131 RESID 45 (E): -2.834 0.204 ----- -0.738 0.826 0.459 RESID 46 (P): ----- -0.030 -0.344 1.015 -0.357 ----- RESID 47 (V): 1.863 -0.234 0.945 1.489 0.677 -0.200 RESID 48 (R): 0.261 -0.096 -0.204 0.116 -0.166 0.813 RESID 49 (K): -0.295 -0.063 -0.788 0.138 1.947 0.051 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 56 Average Difference: 0.564 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 63 Average Difference: -0.040 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 57 Average Difference: -0.012 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.895 ppm Count: 61 Average Difference: 0.071 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 58 Average Difference: -0.357 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 56 Average Difference: -0.144 +/- 0.426 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 5.002 -0.395 RESID -15 (H): C 174.805 174.805 175.404 -0.599 RESID -15 (H): CA 56.098 56.098 56.606 -0.508 RESID -15 (H): CB 30.380 30.380 30.991 -0.611 RESID -14 (K): N 122.750 122.750 119.168 3.582 RESID -14 (K): HA 4.243 4.243 4.377 -0.134 RESID -14 (K): C 176.150 176.150 176.043 0.107 RESID -14 (K): CA 56.348 56.348 57.041 -0.693 RESID -14 (K): CB 32.985 32.985 33.446 -0.461 RESID -14 (K): H 8.354 8.354 8.275 0.079 RESID -13 (V): N 121.546 121.546 113.623 7.923 RESID -13 (V): HA 3.978 3.978 4.335 -0.357 RESID -13 (V): C 175.611 175.611 174.986 0.625 RESID -13 (V): CA 62.148 62.148 61.026 1.123 RESID -13 (V): CB 32.815 32.815 33.765 -0.950 RESID -13 (V): H 8.098 8.098 7.494 0.604 RESID -12 (H): N 123.329 123.329 115.642 7.687 RESID -12 (H): CA 55.526 55.526 57.677 -2.151 RESID -12 (H): CB 30.440 30.440 28.751 1.689 RESID -12 (H): H 8.438 8.438 8.475 -0.037 RESID -7 (H): HA 4.606 4.606 4.284 0.322 RESID -7 (H): C 174.714 174.714 175.626 -0.912 RESID -7 (H): CA 55.981 55.981 57.842 -1.861 RESID -7 (H): CB 29.905 29.905 30.458 -0.553 RESID -6 (M): N 122.431 122.431 118.766 3.665 RESID -6 (M): HA 4.453 4.453 4.639 -0.186 RESID -6 (M): C 176.091 176.091 175.693 0.398 RESID -6 (M): CA 55.658 55.658 54.538 1.120 RESID -6 (M): CB 32.952 32.952 31.410 1.542 RESID -6 (M): H 8.520 8.520 8.101 0.419 RESID -5 (S): N 116.616 116.616 117.591 -0.975 RESID -5 (S): HA 4.444 4.444 4.729 -0.285 RESID -5 (S): C 174.462 174.462 174.357 0.105 RESID -5 (S): CA 58.379 58.379 58.393 -0.014 RESID -5 (S): CB 63.989 63.989 64.895 -0.906 RESID -5 (S): H 8.410 8.410 8.643 -0.233 RESID -4 (D): N 122.320 122.320 121.352 0.968 RESID -4 (D): HA 4.602 4.602 4.438 0.164 RESID -4 (D): C 176.198 176.198 176.865 -0.667 RESID -4 (D): CA 54.780 54.780 56.703 -1.923 RESID -4 (D): CB 41.117 41.117 41.241 -0.124 RESID -4 (D): H 8.429 8.429 8.402 0.027 RESID -3 (D): N 119.793 119.793 116.290 3.503 RESID -3 (D): HA 4.564 4.564 4.582 -0.018 RESID -3 (D): C 176.246 176.246 176.438 -0.192 RESID -3 (D): CA 54.729 54.729 54.742 -0.013 RESID -3 (D): CB 41.194 41.194 41.160 0.034 RESID -3 (D): H 8.206 8.206 8.151 0.055 RESID -2 (D): N 120.270 120.270 118.907 1.363 RESID -2 (D): HA 4.567 4.567 4.537 0.030 RESID -2 (D): C 176.053 176.053 176.564 -0.511 RESID -2 (D): CA 54.738 54.738 55.277 -0.539 RESID -2 (D): CB 41.244 41.244 41.756 -0.512 RESID -2 (D): H 8.170 8.170 7.798 0.372 RESID -1 (D): N 120.279 120.279 120.997 -0.718 RESID -1 (D): HA 4.590 4.590 4.759 -0.169 RESID -1 (D): C 176.306 176.306 175.876 0.430 RESID -1 (D): CA 54.415 54.415 54.160 0.255 RESID -1 (D): CB 41.104 41.104 40.293 0.811 RESID -1 (D): H 8.225 8.225 8.267 -0.042 RESID 0 (K): N 121.408 121.408 124.653 -3.245 RESID 0 (K): HA 4.385 4.385 4.186 0.199 RESID 0 (K): C 177.017 177.017 177.122 -0.105 RESID 0 (K): CA 56.097 56.097 57.653 -1.556 RESID 0 (K): CB 32.969 32.969 32.909 0.060 RESID 0 (K): H 8.251 8.251 8.043 0.208 RESID 1 (G): N 109.054 109.054 107.167 1.887 RESID 1 (G): C 173.630 173.630 173.075 0.555 RESID 1 (G): CA 45.285 45.285 43.834 1.451 RESID 1 (G): H 8.370 8.370 7.751 0.619 RESID 2 (I): N 120.862 120.862 122.289 -1.427 RESID 2 (I): HA 4.297 4.297 4.087 0.210 RESID 2 (I): C 175.993 175.993 175.566 0.427 RESID 2 (I): CA 60.832 60.832 61.293 -0.461 RESID 2 (I): CB 39.733 39.733 38.034 1.699 RESID 2 (I): H 8.579 8.579 8.109 0.470 RESID 3 (H): N 124.483 124.483 125.676 -1.193 RESID 3 (H): HA 5.234 5.234 4.710 0.524 RESID 3 (H): C 174.751 174.751 173.949 0.802 RESID 3 (H): CA 55.285 55.285 55.930 -0.645 RESID 3 (H): CB 30.076 30.076 30.229 -0.153 RESID 3 (H): H 8.920 8.920 8.248 0.672 RESID 4 (S): N 117.417 117.417 119.652 -2.235 RESID 4 (S): HA 4.712 4.712 4.714 -0.002 RESID 4 (S): C 174.112 174.112 172.994 1.118 RESID 4 (S): CA 56.102 56.102 57.448 -1.346 RESID 4 (S): CB 64.679 64.679 65.435 -0.756 RESID 4 (S): H 8.925 8.925 8.880 0.045 RESID 5 (S): N 114.372 114.372 115.998 -1.626 RESID 5 (S): HA 5.390 5.390 4.522 0.868 RESID 5 (S): C 173.075 173.075 173.061 0.014 RESID 5 (S): CA 57.153 57.153 58.404 -1.251 RESID 5 (S): CB 65.752 65.752 65.322 0.430 RESID 5 (S): H 8.623 8.623 8.201 0.422 RESID 6 (V): N 121.311 121.311 123.711 -2.400 RESID 6 (V): HA 4.169 4.169 4.133 0.036 RESID 6 (V): C 175.872 175.872 175.853 0.019 RESID 6 (V): CA 62.746 62.746 62.571 0.175 RESID 6 (V): CB 31.497 31.497 31.775 -0.278 RESID 6 (V): H 8.384 8.384 8.465 -0.081 RESID 7 (K): N 128.341 128.341 129.447 -1.106 RESID 7 (K): HA 4.965 4.965 4.720 0.245 RESID 7 (K): C 174.655 174.655 174.824 -0.169 RESID 7 (K): CA 53.609 53.609 53.623 -0.014 RESID 7 (K): CB 36.574 36.574 35.061 1.513 RESID 7 (K): H 9.042 9.042 8.387 0.655 RESID 8 (R): N 120.527 120.527 121.230 -0.703 RESID 8 (R): HA 4.364 4.364 4.486 -0.122 RESID 8 (R): C 174.148 174.148 175.500 -1.352 RESID 8 (R): CA 56.176 56.176 55.967 0.209 RESID 8 (R): CB 31.506 31.506 31.481 0.025 RESID 8 (R): H 8.791 8.791 8.656 0.135 RESID 9 (W): N 131.164 131.164 130.278 0.886 RESID 9 (W): HA 4.652 4.652 4.723 -0.071 RESID 9 (W): C 176.351 176.351 175.916 0.435 RESID 9 (W): CA 53.037 53.037 54.886 -1.849 RESID 9 (W): CB 28.066 28.066 29.475 -1.409 RESID 9 (W): H 8.994 8.994 9.101 -0.107 RESID 10 (G): N 117.757 117.757 118.038 -0.281 RESID 10 (G): C 173.798 173.798 173.968 -0.170 RESID 10 (G): CA 47.324 47.324 46.226 1.098 RESID 10 (G): H 9.134 9.134 8.218 0.916 RESID 11 (N): N 125.396 125.396 123.236 2.160 RESID 11 (N): HA 4.769 4.769 4.951 -0.182 RESID 11 (N): C 175.190 175.190 174.241 0.949 RESID 11 (N): CA 52.742 52.742 52.679 0.063 RESID 11 (N): CB 39.310 39.310 38.512 0.798 RESID 11 (N): H 8.667 8.667 8.661 0.006 RESID 12 (S): N 115.939 115.939 117.108 -1.169 RESID 12 (S): HA 5.038 5.038 4.916 0.122 RESID 12 (S): CA 56.293 56.293 55.811 0.482 RESID 12 (S): CB 65.254 65.254 64.661 0.593 RESID 12 (S): H 7.798 7.798 7.709 0.089 RESID 13 (P): HA 4.863 4.863 4.665 0.198 RESID 13 (P): C 177.322 177.322 175.993 1.329 RESID 13 (P): CA 62.129 62.129 62.700 -0.571 RESID 13 (P): CB 32.618 32.618 31.936 0.682 RESID 14 (A): N 125.096 125.096 128.579 -3.483 RESID 14 (A): HA 5.289 5.289 4.961 0.328 RESID 14 (A): C 174.888 174.888 175.411 -0.523 RESID 14 (A): CA 51.770 51.770 51.061 0.709 RESID 14 (A): CB 24.271 24.271 22.807 1.464 RESID 14 (A): H 9.419 9.419 9.154 0.265 RESID 15 (V): N 116.316 116.316 123.101 -6.785 RESID 15 (V): HA 4.741 4.741 4.254 0.487 RESID 15 (V): C 175.375 175.375 175.962 -0.587 RESID 15 (V): CA 59.832 59.832 61.292 -1.460 RESID 15 (V): CB 35.541 35.541 32.787 2.754 RESID 15 (V): H 8.491 8.491 8.587 -0.096 RESID 16 (R): N 125.595 125.595 128.500 -2.905 RESID 16 (R): HA 4.733 4.733 4.295 0.438 RESID 16 (R): C 176.071 176.071 175.664 0.407 RESID 16 (R): CA 56.204 56.204 55.945 0.259 RESID 16 (R): CB 30.493 30.493 30.403 0.090 RESID 16 (R): H 8.812 8.812 8.571 0.241 RESID 17 (I): N 123.572 123.572 126.991 -3.419 RESID 17 (I): HA 4.395 4.395 4.400 -0.005 RESID 17 (I): CA 56.591 56.591 56.968 -0.377 RESID 17 (I): CB 38.781 38.781 38.045 0.736 RESID 17 (I): H 8.020 8.020 8.336 -0.316 RESID 18 (P): HA 4.391 4.391 4.502 -0.111 RESID 18 (P): C 177.860 177.860 177.386 0.474 RESID 18 (P): CA 62.868 62.868 62.562 0.306 RESID 18 (P): CB 32.836 32.836 32.288 0.548 RESID 19 (A): N 128.602 128.602 128.087 0.515 RESID 19 (A): HA 3.938 3.938 3.986 -0.048 RESID 19 (A): C 180.059 180.059 179.643 0.416 RESID 19 (A): CA 55.875 55.875 55.120 0.755 RESID 19 (A): CB 18.300 18.300 18.138 0.162 RESID 19 (A): H 8.975 8.975 8.812 0.163 RESID 20 (T): N 108.352 108.352 115.332 -6.980 RESID 20 (T): HA 4.041 4.041 4.048 -0.007 RESID 20 (T): C 177.381 177.381 176.222 1.159 RESID 20 (T): CA 64.688 64.688 66.741 -2.053 RESID 20 (T): CB 68.155 68.155 68.368 -0.213 RESID 20 (T): H 8.263 8.263 8.198 0.065 RESID 21 (L): N 121.199 121.199 121.667 -0.468 RESID 21 (L): HA 4.226 4.226 4.184 0.042 RESID 21 (L): C 178.002 178.002 178.494 -0.492 RESID 21 (L): CA 56.943 56.943 57.501 -0.558 RESID 21 (L): CB 41.032 41.032 41.152 -0.120 RESID 21 (L): H 7.040 7.040 7.759 -0.719 RESID 22 (M): N 117.150 117.150 118.494 -1.344 RESID 22 (M): HA 4.019 4.019 3.974 0.045 RESID 22 (M): C 178.951 178.951 178.875 0.076 RESID 22 (M): CA 57.881 57.881 58.658 -0.777 RESID 22 (M): CB 30.803 30.803 31.220 -0.417 RESID 22 (M): H 7.415 7.415 8.072 -0.657 RESID 23 (Q): N 116.690 116.690 117.852 -1.162 RESID 23 (Q): HA 4.160 4.160 4.090 0.070 RESID 23 (Q): C 179.589 179.589 178.493 1.096 RESID 23 (Q): CA 58.515 58.515 58.460 0.055 RESID 23 (Q): CB 28.288 28.288 28.433 -0.145 RESID 23 (Q): H 7.953 7.953 8.028 -0.075 RESID 24 (A): N 122.104 122.104 121.469 0.635 RESID 24 (A): HA 4.108 4.108 4.162 -0.054 RESID 24 (A): C 179.010 179.010 178.762 0.248 RESID 24 (A): CA 54.745 54.745 54.468 0.277 RESID 24 (A): CB 18.719 18.719 19.221 -0.502 RESID 24 (A): H 7.617 7.617 7.672 -0.055 RESID 25 (L): N 115.630 115.630 116.491 -0.861 RESID 25 (L): HA 4.306 4.306 4.368 -0.062 RESID 25 (L): C 175.862 175.862 176.325 -0.463 RESID 25 (L): CA 54.009 54.009 54.691 -0.682 RESID 25 (L): CB 43.617 43.617 42.719 0.897 RESID 25 (L): H 7.381 7.381 7.902 -0.521 RESID 26 (N): N 118.019 118.019 117.479 0.540 RESID 26 (N): HA 4.289 4.289 4.512 -0.223 RESID 26 (N): C 173.478 173.478 173.958 -0.480 RESID 26 (N): CA 54.193 54.193 54.047 0.146 RESID 26 (N): CB 37.358 37.358 37.328 0.030 RESID 26 (N): H 7.966 7.966 7.641 0.325 RESID 27 (L): N 118.539 118.539 115.534 3.005 RESID 27 (L): HA 4.583 4.583 4.882 -0.299 RESID 27 (L): C 174.995 174.995 174.310 0.685 RESID 27 (L): CA 53.740 53.740 53.536 0.204 RESID 27 (L): CB 46.165 46.165 45.803 0.362 RESID 27 (L): H 8.023 8.023 8.184 -0.161 RESID 28 (N): N 121.416 121.416 116.440 4.976 RESID 28 (N): HA 4.880 4.880 4.958 -0.078 RESID 28 (N): C 174.980 174.980 174.358 0.622 RESID 28 (N): CA 51.344 51.344 52.052 -0.708 RESID 28 (N): CB 42.553 42.553 41.709 0.844 RESID 28 (N): H 8.889 8.889 8.528 0.361 RESID 29 (I): N 120.022 120.022 121.498 -1.476 RESID 29 (I): HA 3.327 3.327 3.991 -0.664 RESID 29 (I): C 176.499 176.499 176.284 0.215 RESID 29 (I): CA 63.244 63.244 62.600 0.644 RESID 29 (I): CB 36.266 36.266 37.053 -0.787 RESID 29 (I): H 8.396 8.396 8.392 0.004 RESID 30 (D): N 121.326 121.326 121.221 0.105 RESID 30 (D): HA 4.401 4.401 4.378 0.023 RESID 30 (D): C 175.994 175.994 175.063 0.931 RESID 30 (D): CA 57.943 57.943 54.943 3.000 RESID 30 (D): CB 38.815 38.815 39.973 -1.158 RESID 30 (D): H 9.114 9.114 8.690 0.424 RESID 31 (D): N 121.764 121.764 120.546 1.218 RESID 31 (D): HA 4.693 4.693 4.625 0.068 RESID 31 (D): C 175.904 175.904 175.615 0.289 RESID 31 (D): CA 55.292 55.292 54.686 0.606 RESID 31 (D): CB 41.176 41.176 41.843 -0.667 RESID 31 (D): H 8.056 8.056 7.842 0.214 RESID 32 (E): N 120.895 120.895 126.661 -5.766 RESID 32 (E): HA 4.696 4.696 4.374 0.322 RESID 32 (E): C 176.717 176.717 175.348 1.369 RESID 32 (E): CA 56.409 56.409 55.909 0.500 RESID 32 (E): CB 31.304 31.304 29.906 1.398 RESID 32 (E): H 8.683 8.683 8.560 0.123 RESID 33 (V): N 114.605 114.605 121.354 -6.749 RESID 33 (V): HA 5.006 5.006 4.415 0.591 RESID 33 (V): C 173.447 173.447 175.175 -1.728 RESID 33 (V): CA 58.428 58.428 59.839 -1.411 RESID 33 (V): CB 35.764 35.764 33.950 1.814 RESID 33 (V): H 8.423 8.423 7.911 0.512 RESID 34 (K): N 122.276 122.276 123.036 -0.760 RESID 34 (K): HA 4.767 4.767 4.549 0.218 RESID 34 (K): C 175.062 175.062 175.502 -0.440 RESID 34 (K): CA 54.652 54.652 55.245 -0.593 RESID 34 (K): CB 34.857 34.857 33.867 0.990 RESID 34 (K): H 8.989 8.989 8.198 0.791 RESID 35 (I): N 124.021 124.021 126.357 -2.336 RESID 35 (I): HA 5.054 5.054 4.522 0.532 RESID 35 (I): C 174.111 174.111 175.448 -1.337 RESID 35 (I): CA 60.238 60.238 60.346 -0.108 RESID 35 (I): CB 39.989 39.989 38.060 1.929 RESID 35 (I): H 8.717 8.717 8.650 0.067 RESID 36 (D): N 126.126 126.126 129.128 -3.002 RESID 36 (D): HA 5.054 5.054 4.922 0.132 RESID 36 (D): C 173.496 173.496 174.225 -0.729 RESID 36 (D): CA 52.243 52.243 52.704 -0.461 RESID 36 (D): CB 45.280 45.280 44.173 1.107 RESID 36 (D): H 8.948 8.948 8.666 0.282 RESID 37 (L): N 123.664 123.664 126.183 -2.519 RESID 37 (L): HA 5.201 5.201 5.102 0.099 RESID 37 (L): C 175.865 175.865 175.631 0.234 RESID 37 (L): CA 54.061 54.061 53.823 0.238 RESID 37 (L): CB 44.306 44.306 42.626 1.681 RESID 37 (L): H 8.629 8.629 8.570 0.059 RESID 38 (V): N 126.795 126.795 126.654 0.141 RESID 38 (V): HA 4.189 4.189 4.307 -0.118 RESID 38 (V): C 175.379 175.379 175.021 0.358 RESID 38 (V): CA 61.480 61.480 61.688 -0.208 RESID 38 (V): CB 35.102 35.102 35.156 -0.054 RESID 38 (V): H 8.772 8.772 8.304 0.468 RESID 39 (D): N 127.355 127.355 126.607 0.748 RESID 39 (D): HA 4.221 4.221 4.349 -0.128 RESID 39 (D): C 175.944 175.944 176.099 -0.155 RESID 39 (D): CA 55.224 55.224 55.386 -0.162 RESID 39 (D): CB 40.006 40.006 40.063 -0.057 RESID 39 (D): H 9.154 9.154 9.135 0.019 RESID 40 (G): N 103.124 103.124 101.597 1.527 RESID 40 (G): C 172.842 172.842 173.588 -0.746 RESID 40 (G): CA 46.062 46.062 45.209 0.853 RESID 40 (G): H 8.425 8.425 8.527 -0.102 RESID 41 (K): N 117.155 117.155 118.477 -1.322 RESID 41 (K): HA 4.745 4.745 4.644 0.101 RESID 41 (K): C 174.385 174.385 174.752 -0.367 RESID 41 (K): CA 54.490 54.490 53.888 0.602 RESID 41 (K): CB 35.244 35.244 35.253 -0.009 RESID 41 (K): H 7.676 7.676 8.014 -0.338 RESID 42 (L): N 119.938 119.938 122.713 -2.775 RESID 42 (L): HA 5.066 5.066 4.372 0.694 RESID 42 (L): C 174.895 174.895 176.427 -1.532 RESID 42 (L): CA 53.560 53.560 54.562 -1.002 RESID 42 (L): CB 43.448 43.448 42.417 1.030 RESID 42 (L): H 8.585 8.585 8.588 -0.003 RESID 43 (I): N 123.764 123.764 126.465 -2.701 RESID 43 (I): HA 4.925 4.925 4.304 0.621 RESID 43 (I): C 175.893 175.893 174.474 1.419 RESID 43 (I): CA 59.287 59.287 59.559 -0.272 RESID 43 (I): CB 39.178 39.178 38.075 1.103 RESID 43 (I): H 9.075 9.075 8.888 0.187 RESID 44 (I): N 126.815 126.815 128.423 -1.608 RESID 44 (I): HA 4.956 4.956 4.978 -0.022 RESID 44 (I): C 174.230 174.230 175.983 -1.753 RESID 44 (I): CA 60.218 60.218 58.767 1.451 RESID 44 (I): CB 39.161 39.161 38.723 0.438 RESID 44 (I): H 9.411 9.411 8.632 0.779 RESID 45 (E): N 126.742 126.742 127.936 -1.194 RESID 45 (E): HA 5.174 5.174 4.930 0.244 RESID 45 (E): CA 51.951 51.951 52.814 -0.863 RESID 45 (E): CB 33.866 33.866 32.279 1.587 RESID 45 (E): H 8.929 8.929 8.264 0.665 RESID 46 (P): HA 4.552 4.552 4.851 -0.299 RESID 46 (P): C 175.856 175.856 175.829 0.027 RESID 46 (P): CA 63.215 63.215 61.965 1.250 RESID 46 (P): CB 32.438 32.438 32.679 -0.241 RESID 47 (V): N 123.846 123.846 121.632 2.214 RESID 47 (V): HA 4.017 4.017 4.349 -0.332 RESID 47 (V): C 175.776 175.776 174.723 1.053 RESID 47 (V): CA 62.656 62.656 60.849 1.808 RESID 47 (V): CB 32.271 32.271 34.880 -2.609 RESID 47 (V): H 7.893 7.893 8.512 -0.619 RESID 48 (R): N 126.674 126.674 126.538 0.136 RESID 48 (R): HA 4.406 4.406 4.533 -0.127 RESID 48 (R): C 175.887 175.887 175.742 0.145 RESID 48 (R): CA 55.520 55.520 55.455 0.065 RESID 48 (R): CB 30.801 30.801 30.769 0.032 RESID 48 (R): H 8.646 8.646 8.443 0.203 RESID 49 (K): N 124.176 124.176 125.956 -1.780 RESID 49 (K): HA 4.359 4.359 4.472 -0.113 RESID 49 (K): C 175.579 175.579 175.891 -0.312 RESID 49 (K): CA 56.170 56.170 55.965 0.205 RESID 49 (K): CB 33.218 33.218 31.279 1.939 RESID 49 (K): H 8.563 8.563 8.660 -0.097 N HA C CA CB H RESID -14 (K): 3.582 -0.134 0.107 -0.693 -0.461 0.079 RESID -13 (V): 7.923 -0.357 0.625 1.123 -0.950 0.604 RESID -12 (H): 7.687 ----- ----- -2.151 1.689 -0.037 RESID -7 (H): ----- 0.322 -0.912 -1.861 -0.553 ----- RESID -6 (M): 3.665 -0.186 0.398 1.120 1.542 0.419 RESID -5 (S): -0.975 -0.285 0.105 -0.014 -0.906 -0.233 RESID -4 (D): 0.968 0.164 -0.667 -1.923 -0.124 0.027 RESID -3 (D): 3.503 -0.018 -0.192 -0.013 0.034 0.055 RESID -2 (D): 1.363 0.030 -0.511 -0.539 -0.512 0.372 RESID -1 (D): -0.718 -0.169 0.430 0.255 0.811 -0.042 RESID 0 (K): -3.245 0.199 -0.105 -1.556 0.060 0.208 RESID 1 (G): 1.887 ----- 0.555 1.451 ----- 0.619 RESID 2 (I): -1.427 0.210 0.427 -0.461 1.699 0.470 RESID 3 (H): -1.193 0.524 0.802 -0.645 -0.153 0.672 RESID 4 (S): -2.235 -0.002 1.118 -1.346 -0.756 0.045 RESID 5 (S): -1.626 0.868 0.014 -1.251 0.430 0.422 RESID 6 (V): -2.400 0.036 0.019 0.175 -0.278 -0.081 RESID 7 (K): -1.106 0.245 -0.169 -0.014 1.513 0.655 RESID 8 (R): -0.703 -0.122 -1.352 0.209 0.025 0.135 RESID 9 (W): 0.886 -0.071 0.435 -1.849 -1.409 -0.107 RESID 10 (G): -0.281 ----- -0.170 1.098 ----- 0.916 RESID 11 (N): 2.160 -0.182 0.949 0.063 0.798 0.006 RESID 12 (S): -1.169 0.122 ----- 0.482 0.593 0.089 RESID 13 (P): ----- 0.198 1.329 -0.571 0.682 ----- RESID 14 (A): -3.483 0.328 -0.523 0.709 1.464 0.265 RESID 15 (V): -6.785 0.487 -0.587 -1.460 2.754 -0.096 RESID 16 (R): -2.905 0.438 0.407 0.259 0.090 0.241 RESID 17 (I): -3.419 -0.005 ----- -0.377 0.736 -0.316 RESID 18 (P): ----- -0.111 0.474 0.306 0.548 ----- RESID 19 (A): 0.515 -0.048 0.416 0.755 0.162 0.163 RESID 20 (T): -6.980 -0.007 1.159 -2.053 -0.213 0.065 RESID 21 (L): -0.468 0.042 -0.492 -0.558 -0.120 -0.719 RESID 22 (M): -1.344 0.045 0.076 -0.777 -0.417 -0.657 RESID 23 (Q): -1.162 0.070 1.096 0.055 -0.145 -0.075 RESID 24 (A): 0.635 -0.054 0.248 0.277 -0.502 -0.055 RESID 25 (L): -0.861 -0.062 -0.463 -0.682 0.897 -0.521 RESID 26 (N): 0.540 -0.223 -0.480 0.146 0.030 0.325 RESID 27 (L): 3.005 -0.299 0.685 0.204 0.362 -0.161 RESID 28 (N): 4.976 -0.078 0.622 -0.708 0.844 0.361 RESID 29 (I): -1.476 -0.664 0.215 0.644 -0.787 0.004 RESID 30 (D): 0.105 0.023 0.931 3.000 -1.158 0.424 RESID 31 (D): 1.218 0.068 0.289 0.606 -0.667 0.214 RESID 32 (E): -5.766 0.322 1.369 0.500 1.398 0.123 RESID 33 (V): -6.749 0.591 -1.728 -1.411 1.814 0.512 RESID 34 (K): -0.760 0.218 -0.440 -0.593 0.990 0.791 RESID 35 (I): -2.336 0.532 -1.337 -0.108 1.929 0.067 RESID 36 (D): -3.002 0.132 -0.729 -0.461 1.107 0.282 RESID 37 (L): -2.519 0.099 0.234 0.238 1.681 0.059 RESID 38 (V): 0.141 -0.118 0.358 -0.208 -0.054 0.468 RESID 39 (D): 0.748 -0.128 -0.155 -0.162 -0.057 0.019 RESID 40 (G): 1.527 ----- -0.746 0.853 ----- -0.102 RESID 41 (K): -1.322 0.101 -0.367 0.602 -0.009 -0.338 RESID 42 (L): -2.775 0.694 -1.532 -1.002 1.030 -0.003 RESID 43 (I): -2.701 0.621 1.419 -0.272 1.103 0.187 RESID 44 (I): -1.608 -0.022 -1.753 1.451 0.438 0.779 RESID 45 (E): -1.194 0.244 ----- -0.863 1.587 0.665 RESID 46 (P): ----- -0.299 0.027 1.250 -0.241 ----- RESID 47 (V): 2.214 -0.332 1.053 1.808 -2.609 -0.619 RESID 48 (R): 0.136 -0.127 0.145 0.065 0.032 0.203 RESID 49 (K): -1.780 -0.113 -0.312 0.205 1.939 -0.097 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 56 Average Difference: 0.519 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 63 Average Difference: -0.051 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.762 ppm Count: 57 Average Difference: -0.039 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 61 Average Difference: 0.118 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 58 Average Difference: -0.330 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 56 Average Difference: -0.138 +/- 0.359 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.557 0.050 RESID -15 (H): C 174.805 174.805 175.101 -0.296 RESID -15 (H): CA 56.098 56.098 57.635 -1.537 RESID -15 (H): CB 30.380 30.380 30.592 -0.212 RESID -14 (K): N 122.750 122.750 119.524 3.226 RESID -14 (K): HA 4.243 4.243 4.762 -0.519 RESID -14 (K): C 176.150 176.150 175.934 0.216 RESID -14 (K): CA 56.348 56.348 55.282 1.065 RESID -14 (K): CB 32.985 32.985 34.555 -1.570 RESID -14 (K): H 8.354 8.354 8.155 0.199 RESID -13 (V): N 121.546 121.546 122.827 -1.281 RESID -13 (V): HA 3.978 3.978 4.174 -0.196 RESID -13 (V): C 175.611 175.611 175.731 -0.120 RESID -13 (V): CA 62.148 62.148 62.432 -0.284 RESID -13 (V): CB 32.815 32.815 31.042 1.773 RESID -13 (V): H 8.098 8.098 8.781 -0.683 RESID -12 (H): N 123.329 123.329 124.122 -0.793 RESID -12 (H): CA 55.526 55.526 55.128 0.398 RESID -12 (H): CB 30.440 30.440 27.878 2.562 RESID -12 (H): H 8.438 8.438 8.625 -0.187 RESID -7 (H): HA 4.606 4.606 4.787 -0.181 RESID -7 (H): C 174.714 174.714 174.487 0.227 RESID -7 (H): CA 55.981 55.981 56.301 -0.320 RESID -7 (H): CB 29.905 29.905 31.403 -1.498 RESID -6 (M): N 122.431 122.431 119.479 2.952 RESID -6 (M): HA 4.453 4.453 4.692 -0.239 RESID -6 (M): C 176.091 176.091 176.600 -0.509 RESID -6 (M): CA 55.658 55.658 57.066 -1.408 RESID -6 (M): CB 32.952 32.952 34.030 -1.078 RESID -6 (M): H 8.520 8.520 8.782 -0.262 RESID -5 (S): N 116.616 116.616 118.732 -2.116 RESID -5 (S): HA 4.444 4.444 4.287 0.157 RESID -5 (S): C 174.462 174.462 176.346 -1.884 RESID -5 (S): CA 58.379 58.379 61.352 -2.973 RESID -5 (S): CB 63.989 63.989 63.241 0.748 RESID -5 (S): H 8.410 8.410 8.482 -0.072 RESID -4 (D): N 122.320 122.320 120.220 2.100 RESID -4 (D): HA 4.602 4.602 4.425 0.177 RESID -4 (D): C 176.198 176.198 176.870 -0.672 RESID -4 (D): CA 54.780 54.780 57.259 -2.479 RESID -4 (D): CB 41.117 41.117 40.399 0.718 RESID -4 (D): H 8.429 8.429 8.870 -0.441 RESID -3 (D): N 119.793 119.793 116.280 3.513 RESID -3 (D): HA 4.564 4.564 4.521 0.043 RESID -3 (D): C 176.246 176.246 176.573 -0.327 RESID -3 (D): CA 54.729 54.729 56.002 -1.273 RESID -3 (D): CB 41.194 41.194 41.148 0.046 RESID -3 (D): H 8.206 8.206 7.755 0.451 RESID -2 (D): N 120.270 120.270 118.968 1.302 RESID -2 (D): HA 4.567 4.567 4.676 -0.109 RESID -2 (D): C 176.053 176.053 175.845 0.208 RESID -2 (D): CA 54.738 54.738 55.267 -0.529 RESID -2 (D): CB 41.244 41.244 42.430 -1.186 RESID -2 (D): H 8.170 8.170 7.599 0.571 RESID -1 (D): N 120.279 120.279 120.425 -0.146 RESID -1 (D): HA 4.590 4.590 4.749 -0.159 RESID -1 (D): C 176.306 176.306 176.164 0.142 RESID -1 (D): CA 54.415 54.415 55.163 -0.748 RESID -1 (D): CB 41.104 41.104 40.835 0.269 RESID -1 (D): H 8.225 8.225 7.770 0.455 RESID 0 (K): N 121.408 121.408 123.750 -2.342 RESID 0 (K): HA 4.385 4.385 4.417 -0.032 RESID 0 (K): C 177.017 177.017 177.385 -0.368 RESID 0 (K): CA 56.097 56.097 55.830 0.267 RESID 0 (K): CB 32.969 32.969 33.224 -0.254 RESID 0 (K): H 8.251 8.251 8.050 0.201 RESID 1 (G): N 109.054 109.054 110.329 -1.275 RESID 1 (G): C 173.630 173.630 174.071 -0.441 RESID 1 (G): CA 45.285 45.285 44.883 0.402 RESID 1 (G): H 8.370 8.370 8.236 0.134 RESID 2 (I): N 120.862 120.862 120.411 0.451 RESID 2 (I): HA 4.297 4.297 3.848 0.449 RESID 2 (I): C 175.993 175.993 175.756 0.237 RESID 2 (I): CA 60.832 60.832 61.257 -0.425 RESID 2 (I): CB 39.733 39.733 38.200 1.533 RESID 2 (I): H 8.579 8.579 7.806 0.773 RESID 3 (H): N 124.483 124.483 126.968 -2.485 RESID 3 (H): HA 5.234 5.234 4.729 0.505 RESID 3 (H): C 174.751 174.751 174.588 0.163 RESID 3 (H): CA 55.285 55.285 56.618 -1.333 RESID 3 (H): CB 30.076 30.076 30.695 -0.619 RESID 3 (H): H 8.920 8.920 8.624 0.296 RESID 4 (S): N 117.417 117.417 117.907 -0.490 RESID 4 (S): HA 4.712 4.712 4.859 -0.147 RESID 4 (S): C 174.112 174.112 173.095 1.017 RESID 4 (S): CA 56.102 56.102 57.606 -1.504 RESID 4 (S): CB 64.679 64.679 64.710 -0.031 RESID 4 (S): H 8.925 8.925 8.724 0.201 RESID 5 (S): N 114.372 114.372 117.047 -2.675 RESID 5 (S): HA 5.390 5.390 4.744 0.646 RESID 5 (S): C 173.075 173.075 172.713 0.362 RESID 5 (S): CA 57.153 57.153 57.970 -0.817 RESID 5 (S): CB 65.752 65.752 65.084 0.668 RESID 5 (S): H 8.623 8.623 8.200 0.423 RESID 6 (V): N 121.311 121.311 122.113 -0.802 RESID 6 (V): HA 4.169 4.169 4.310 -0.141 RESID 6 (V): C 175.872 175.872 175.967 -0.095 RESID 6 (V): CA 62.746 62.746 61.950 0.796 RESID 6 (V): CB 31.497 31.497 31.721 -0.225 RESID 6 (V): H 8.384 8.384 8.600 -0.216 RESID 7 (K): N 128.341 128.341 128.778 -0.437 RESID 7 (K): HA 4.965 4.965 4.832 0.133 RESID 7 (K): C 174.655 174.655 174.855 -0.200 RESID 7 (K): CA 53.609 53.609 54.184 -0.575 RESID 7 (K): CB 36.574 36.574 36.060 0.514 RESID 7 (K): H 9.042 9.042 9.002 0.040 RESID 8 (R): N 120.527 120.527 121.533 -1.006 RESID 8 (R): HA 4.364 4.364 4.625 -0.261 RESID 8 (R): C 174.148 174.148 175.483 -1.335 RESID 8 (R): CA 56.176 56.176 56.184 -0.008 RESID 8 (R): CB 31.506 31.506 31.500 0.007 RESID 8 (R): H 8.791 8.791 8.661 0.130 RESID 9 (W): N 131.164 131.164 130.374 0.790 RESID 9 (W): HA 4.652 4.652 4.731 -0.079 RESID 9 (W): C 176.351 176.351 175.820 0.531 RESID 9 (W): CA 53.037 53.037 54.950 -1.913 RESID 9 (W): CB 28.066 28.066 29.372 -1.306 RESID 9 (W): H 8.994 8.994 9.194 -0.200 RESID 10 (G): N 117.757 117.757 117.577 0.180 RESID 10 (G): C 173.798 173.798 173.610 0.188 RESID 10 (G): CA 47.324 47.324 46.105 1.219 RESID 10 (G): H 9.134 9.134 8.286 0.848 RESID 11 (N): N 125.396 125.396 122.645 2.751 RESID 11 (N): HA 4.769 4.769 4.814 -0.045 RESID 11 (N): C 175.190 175.190 174.227 0.963 RESID 11 (N): CA 52.742 52.742 52.497 0.245 RESID 11 (N): CB 39.310 39.310 38.541 0.769 RESID 11 (N): H 8.667 8.667 8.618 0.049 RESID 12 (S): N 115.939 115.939 116.449 -0.510 RESID 12 (S): HA 5.038 5.038 4.953 0.085 RESID 12 (S): CA 56.293 56.293 55.096 1.197 RESID 12 (S): CB 65.254 65.254 64.660 0.593 RESID 12 (S): H 7.798 7.798 7.593 0.205 RESID 13 (P): HA 4.863 4.863 4.934 -0.071 RESID 13 (P): C 177.322 177.322 175.978 1.344 RESID 13 (P): CA 62.129 62.129 62.650 -0.520 RESID 13 (P): CB 32.618 32.618 31.721 0.897 RESID 14 (A): N 125.096 125.096 128.743 -3.647 RESID 14 (A): HA 5.289 5.289 4.865 0.424 RESID 14 (A): C 174.888 174.888 175.221 -0.333 RESID 14 (A): CA 51.770 51.770 50.981 0.789 RESID 14 (A): CB 24.271 24.271 23.062 1.209 RESID 14 (A): H 9.419 9.419 9.187 0.232 RESID 15 (V): N 116.316 116.316 121.824 -5.508 RESID 15 (V): HA 4.741 4.741 4.443 0.298 RESID 15 (V): C 175.375 175.375 175.755 -0.380 RESID 15 (V): CA 59.832 59.832 60.540 -0.708 RESID 15 (V): CB 35.541 35.541 34.837 0.704 RESID 15 (V): H 8.491 8.491 8.515 -0.024 RESID 16 (R): N 125.595 125.595 127.284 -1.689 RESID 16 (R): HA 4.733 4.733 4.407 0.326 RESID 16 (R): C 176.071 176.071 175.514 0.557 RESID 16 (R): CA 56.204 56.204 56.115 0.089 RESID 16 (R): CB 30.493 30.493 30.833 -0.340 RESID 16 (R): H 8.812 8.812 8.635 0.177 RESID 17 (I): N 123.572 123.572 126.607 -3.035 RESID 17 (I): HA 4.395 4.395 4.362 0.033 RESID 17 (I): CA 56.591 56.591 57.997 -1.406 RESID 17 (I): CB 38.781 38.781 38.881 -0.100 RESID 17 (I): H 8.020 8.020 8.325 -0.305 RESID 18 (P): HA 4.391 4.391 4.492 -0.101 RESID 18 (P): C 177.860 177.860 177.577 0.283 RESID 18 (P): CA 62.868 62.868 62.512 0.356 RESID 18 (P): CB 32.836 32.836 32.276 0.560 RESID 19 (A): N 128.602 128.602 128.185 0.417 RESID 19 (A): HA 3.938 3.938 4.004 -0.066 RESID 19 (A): C 180.059 180.059 179.735 0.324 RESID 19 (A): CA 55.875 55.875 55.042 0.833 RESID 19 (A): CB 18.300 18.300 18.238 0.062 RESID 19 (A): H 8.975 8.975 8.751 0.224 RESID 20 (T): N 108.352 108.352 115.401 -7.049 RESID 20 (T): HA 4.041 4.041 3.999 0.042 RESID 20 (T): C 177.381 177.381 176.423 0.958 RESID 20 (T): CA 64.688 64.688 66.043 -1.355 RESID 20 (T): CB 68.155 68.155 68.368 -0.213 RESID 20 (T): H 8.263 8.263 8.234 0.029 RESID 21 (L): N 121.199 121.199 121.573 -0.374 RESID 21 (L): HA 4.226 4.226 4.198 0.028 RESID 21 (L): C 178.002 178.002 178.649 -0.647 RESID 21 (L): CA 56.943 56.943 57.312 -0.369 RESID 21 (L): CB 41.032 41.032 41.210 -0.178 RESID 21 (L): H 7.040 7.040 7.691 -0.651 RESID 22 (M): N 117.150 117.150 118.167 -1.017 RESID 22 (M): HA 4.019 4.019 3.951 0.068 RESID 22 (M): C 178.951 178.951 178.766 0.185 RESID 22 (M): CA 57.881 57.881 58.578 -0.696 RESID 22 (M): CB 30.803 30.803 31.173 -0.370 RESID 22 (M): H 7.415 7.415 8.071 -0.656 RESID 23 (Q): N 116.690 116.690 117.328 -0.638 RESID 23 (Q): HA 4.160 4.160 4.211 -0.051 RESID 23 (Q): C 179.589 179.589 178.452 1.137 RESID 23 (Q): CA 58.515 58.515 58.108 0.406 RESID 23 (Q): CB 28.288 28.288 27.867 0.421 RESID 23 (Q): H 7.953 7.953 8.331 -0.378 RESID 24 (A): N 122.104 122.104 121.458 0.646 RESID 24 (A): HA 4.108 4.108 4.182 -0.074 RESID 24 (A): C 179.010 179.010 178.588 0.422 RESID 24 (A): CA 54.745 54.745 54.341 0.404 RESID 24 (A): CB 18.719 18.719 19.217 -0.498 RESID 24 (A): H 7.617 7.617 7.719 -0.102 RESID 25 (L): N 115.630 115.630 116.965 -1.335 RESID 25 (L): HA 4.306 4.306 4.366 -0.060 RESID 25 (L): C 175.862 175.862 176.727 -0.865 RESID 25 (L): CA 54.009 54.009 54.327 -0.318 RESID 25 (L): CB 43.617 43.617 42.819 0.798 RESID 25 (L): H 7.381 7.381 8.052 -0.671 RESID 26 (N): N 118.019 118.019 117.812 0.207 RESID 26 (N): HA 4.289 4.289 4.391 -0.102 RESID 26 (N): C 173.478 173.478 174.011 -0.533 RESID 26 (N): CA 54.193 54.193 54.182 0.011 RESID 26 (N): CB 37.358 37.358 36.517 0.841 RESID 26 (N): H 7.966 7.966 7.717 0.249 RESID 27 (L): N 118.539 118.539 114.012 4.527 RESID 27 (L): HA 4.583 4.583 4.910 -0.327 RESID 27 (L): C 174.995 174.995 175.072 -0.077 RESID 27 (L): CA 53.740 53.740 53.340 0.400 RESID 27 (L): CB 46.165 46.165 44.543 1.622 RESID 27 (L): H 8.023 8.023 7.916 0.107 RESID 28 (N): N 121.416 121.416 116.975 4.441 RESID 28 (N): HA 4.880 4.880 4.933 -0.053 RESID 28 (N): C 174.980 174.980 174.435 0.545 RESID 28 (N): CA 51.344 51.344 51.665 -0.321 RESID 28 (N): CB 42.553 42.553 41.419 1.134 RESID 28 (N): H 8.889 8.889 8.196 0.693 RESID 29 (I): N 120.022 120.022 121.689 -1.667 RESID 29 (I): HA 3.327 3.327 4.066 -0.739 RESID 29 (I): C 176.499 176.499 176.389 0.110 RESID 29 (I): CA 63.244 63.244 62.860 0.384 RESID 29 (I): CB 36.266 36.266 36.716 -0.450 RESID 29 (I): H 8.396 8.396 8.451 -0.055 RESID 30 (D): N 121.326 121.326 123.237 -1.911 RESID 30 (D): HA 4.401 4.401 4.395 0.006 RESID 30 (D): C 175.994 175.994 175.256 0.738 RESID 30 (D): CA 57.943 57.943 55.153 2.790 RESID 30 (D): CB 38.815 38.815 40.472 -1.657 RESID 30 (D): H 9.114 9.114 8.665 0.449 RESID 31 (D): N 121.764 121.764 120.014 1.750 RESID 31 (D): HA 4.693 4.693 4.807 -0.114 RESID 31 (D): C 175.904 175.904 174.930 0.974 RESID 31 (D): CA 55.292 55.292 53.688 1.605 RESID 31 (D): CB 41.176 41.176 42.440 -1.264 RESID 31 (D): H 8.056 8.056 7.780 0.276 RESID 32 (E): N 120.895 120.895 123.655 -2.760 RESID 32 (E): HA 4.696 4.696 4.542 0.154 RESID 32 (E): C 176.717 176.717 175.067 1.650 RESID 32 (E): CA 56.409 56.409 55.885 0.524 RESID 32 (E): CB 31.304 31.304 30.880 0.424 RESID 32 (E): H 8.683 8.683 8.520 0.163 RESID 33 (V): N 114.605 114.605 118.884 -4.279 RESID 33 (V): HA 5.006 5.006 4.478 0.528 RESID 33 (V): C 173.447 173.447 174.457 -1.010 RESID 33 (V): CA 58.428 58.428 59.347 -0.919 RESID 33 (V): CB 35.764 35.764 35.338 0.426 RESID 33 (V): H 8.423 8.423 8.191 0.232 RESID 34 (K): N 122.276 122.276 123.224 -0.948 RESID 34 (K): HA 4.767 4.767 4.640 0.127 RESID 34 (K): C 175.062 175.062 175.193 -0.131 RESID 34 (K): CA 54.652 54.652 55.418 -0.766 RESID 34 (K): CB 34.857 34.857 34.163 0.694 RESID 34 (K): H 8.989 8.989 8.724 0.265 RESID 35 (I): N 124.021 124.021 124.903 -0.882 RESID 35 (I): HA 5.054 5.054 5.123 -0.069 RESID 35 (I): C 174.111 174.111 175.669 -1.558 RESID 35 (I): CA 60.238 60.238 59.682 0.556 RESID 35 (I): CB 39.989 39.989 39.908 0.081 RESID 35 (I): H 8.717 8.717 8.498 0.219 RESID 36 (D): N 126.126 126.126 127.620 -1.494 RESID 36 (D): HA 5.054 5.054 4.866 0.188 RESID 36 (D): C 173.496 173.496 173.832 -0.336 RESID 36 (D): CA 52.243 52.243 53.272 -1.029 RESID 36 (D): CB 45.280 45.280 45.027 0.253 RESID 36 (D): H 8.948 8.948 8.906 0.042 RESID 37 (L): N 123.664 123.664 124.313 -0.649 RESID 37 (L): HA 5.201 5.201 5.131 0.070 RESID 37 (L): C 175.865 175.865 175.586 0.279 RESID 37 (L): CA 54.061 54.061 53.918 0.143 RESID 37 (L): CB 44.306 44.306 42.645 1.661 RESID 37 (L): H 8.629 8.629 8.476 0.153 RESID 38 (V): N 126.795 126.795 126.240 0.555 RESID 38 (V): HA 4.189 4.189 4.337 -0.148 RESID 38 (V): C 175.379 175.379 175.177 0.202 RESID 38 (V): CA 61.480 61.480 61.495 -0.015 RESID 38 (V): CB 35.102 35.102 35.031 0.071 RESID 38 (V): H 8.772 8.772 8.958 -0.186 RESID 39 (D): N 127.355 127.355 127.632 -0.277 RESID 39 (D): HA 4.221 4.221 4.300 -0.079 RESID 39 (D): C 175.944 175.944 176.720 -0.776 RESID 39 (D): CA 55.224 55.224 54.974 0.249 RESID 39 (D): CB 40.006 40.006 40.557 -0.551 RESID 39 (D): H 9.154 9.154 9.200 -0.046 RESID 40 (G): N 103.124 103.124 102.553 0.571 RESID 40 (G): C 172.842 172.842 173.695 -0.853 RESID 40 (G): CA 46.062 46.062 45.128 0.934 RESID 40 (G): H 8.425 8.425 8.318 0.107 RESID 41 (K): N 117.155 117.155 118.500 -1.345 RESID 41 (K): HA 4.745 4.745 4.659 0.086 RESID 41 (K): C 174.385 174.385 174.474 -0.089 RESID 41 (K): CA 54.490 54.490 53.731 0.759 RESID 41 (K): CB 35.244 35.244 34.883 0.361 RESID 41 (K): H 7.676 7.676 7.839 -0.163 RESID 42 (L): N 119.938 119.938 122.626 -2.688 RESID 42 (L): HA 5.066 5.066 5.020 0.046 RESID 42 (L): C 174.895 174.895 176.822 -1.927 RESID 42 (L): CA 53.560 53.560 54.147 -0.587 RESID 42 (L): CB 43.448 43.448 42.655 0.793 RESID 42 (L): H 8.585 8.585 8.588 -0.003 RESID 43 (I): N 123.764 123.764 126.282 -2.518 RESID 43 (I): HA 4.925 4.925 4.301 0.624 RESID 43 (I): C 175.893 175.893 174.648 1.245 RESID 43 (I): CA 59.287 59.287 59.509 -0.222 RESID 43 (I): CB 39.178 39.178 37.834 1.344 RESID 43 (I): H 9.075 9.075 9.138 -0.063 RESID 44 (I): N 126.815 126.815 128.564 -1.749 RESID 44 (I): HA 4.956 4.956 4.750 0.206 RESID 44 (I): C 174.230 174.230 175.803 -1.573 RESID 44 (I): CA 60.218 60.218 58.891 1.327 RESID 44 (I): CB 39.161 39.161 37.510 1.651 RESID 44 (I): H 9.411 9.411 8.562 0.849 RESID 45 (E): N 126.742 126.742 129.996 -3.254 RESID 45 (E): HA 5.174 5.174 4.889 0.285 RESID 45 (E): CA 51.951 51.951 52.412 -0.461 RESID 45 (E): CB 33.866 33.866 32.711 1.155 RESID 45 (E): H 8.929 8.929 8.931 -0.002 RESID 46 (P): HA 4.552 4.552 4.334 0.218 RESID 46 (P): C 175.856 175.856 176.207 -0.351 RESID 46 (P): CA 63.215 63.215 62.962 0.253 RESID 46 (P): CB 32.438 32.438 32.288 0.150 RESID 47 (V): N 123.846 123.846 122.014 1.832 RESID 47 (V): HA 4.017 4.017 4.169 -0.152 RESID 47 (V): C 175.776 175.776 175.611 0.165 RESID 47 (V): CA 62.656 62.656 61.596 1.060 RESID 47 (V): CB 32.271 32.271 32.060 0.211 RESID 47 (V): H 7.893 7.893 7.885 0.008 RESID 48 (R): N 126.674 126.674 127.838 -1.164 RESID 48 (R): HA 4.406 4.406 4.424 -0.018 RESID 48 (R): C 175.887 175.887 175.816 0.071 RESID 48 (R): CA 55.520 55.520 55.822 -0.301 RESID 48 (R): CB 30.801 30.801 30.371 0.430 RESID 48 (R): H 8.646 8.646 8.479 0.167 RESID 49 (K): N 124.176 124.176 124.014 0.162 RESID 49 (K): HA 4.359 4.359 4.535 -0.176 RESID 49 (K): C 175.579 175.579 175.514 0.065 RESID 49 (K): CA 56.170 56.170 55.549 0.621 RESID 49 (K): CB 33.218 33.218 33.763 -0.545 RESID 49 (K): H 8.563 8.563 8.491 0.072 N HA C CA CB H RESID -14 (K): 3.226 -0.519 0.216 1.065 -1.570 0.199 RESID -13 (V): -1.281 -0.196 -0.120 -0.284 1.773 -0.683 RESID -12 (H): -0.793 ----- ----- 0.398 2.562 -0.187 RESID -7 (H): ----- -0.181 0.227 -0.320 -1.498 ----- RESID -6 (M): 2.952 -0.239 -0.509 -1.408 -1.078 -0.262 RESID -5 (S): -2.116 0.157 -1.884 -2.973 0.748 -0.072 RESID -4 (D): 2.100 0.177 -0.672 -2.479 0.718 -0.441 RESID -3 (D): 3.513 0.043 -0.327 -1.273 0.046 0.451 RESID -2 (D): 1.302 -0.109 0.208 -0.529 -1.186 0.571 RESID -1 (D): -0.146 -0.159 0.142 -0.748 0.269 0.455 RESID 0 (K): -2.342 -0.032 -0.368 0.267 -0.254 0.201 RESID 1 (G): -1.275 ----- -0.441 0.402 ----- 0.134 RESID 2 (I): 0.451 0.449 0.237 -0.425 1.533 0.773 RESID 3 (H): -2.485 0.505 0.163 -1.333 -0.619 0.296 RESID 4 (S): -0.490 -0.147 1.017 -1.504 -0.031 0.201 RESID 5 (S): -2.675 0.646 0.362 -0.817 0.668 0.423 RESID 6 (V): -0.802 -0.141 -0.095 0.796 -0.225 -0.216 RESID 7 (K): -0.437 0.133 -0.200 -0.575 0.514 0.040 RESID 8 (R): -1.006 -0.261 -1.335 -0.008 0.007 0.130 RESID 9 (W): 0.790 -0.079 0.531 -1.913 -1.306 -0.200 RESID 10 (G): 0.180 ----- 0.188 1.219 ----- 0.848 RESID 11 (N): 2.751 -0.045 0.963 0.245 0.769 0.049 RESID 12 (S): -0.510 0.085 ----- 1.197 0.593 0.205 RESID 13 (P): ----- -0.071 1.344 -0.520 0.897 ----- RESID 14 (A): -3.647 0.424 -0.333 0.789 1.209 0.232 RESID 15 (V): -5.508 0.298 -0.380 -0.708 0.704 -0.024 RESID 16 (R): -1.689 0.326 0.557 0.089 -0.340 0.177 RESID 17 (I): -3.035 0.033 ----- -1.406 -0.100 -0.305 RESID 18 (P): ----- -0.101 0.283 0.356 0.560 ----- RESID 19 (A): 0.417 -0.066 0.324 0.833 0.062 0.224 RESID 20 (T): -7.049 0.042 0.958 -1.355 -0.213 0.029 RESID 21 (L): -0.374 0.028 -0.647 -0.369 -0.178 -0.651 RESID 22 (M): -1.017 0.068 0.185 -0.696 -0.370 -0.656 RESID 23 (Q): -0.638 -0.051 1.137 0.406 0.421 -0.378 RESID 24 (A): 0.646 -0.074 0.422 0.404 -0.498 -0.102 RESID 25 (L): -1.335 -0.060 -0.865 -0.318 0.798 -0.671 RESID 26 (N): 0.207 -0.102 -0.533 0.011 0.841 0.249 RESID 27 (L): 4.527 -0.327 -0.077 0.400 1.622 0.107 RESID 28 (N): 4.441 -0.053 0.545 -0.321 1.134 0.693 RESID 29 (I): -1.667 -0.739 0.110 0.384 -0.450 -0.055 RESID 30 (D): -1.911 0.006 0.738 2.790 -1.657 0.449 RESID 31 (D): 1.750 -0.114 0.974 1.605 -1.264 0.276 RESID 32 (E): -2.760 0.154 1.650 0.524 0.424 0.163 RESID 33 (V): -4.279 0.528 -1.010 -0.919 0.426 0.232 RESID 34 (K): -0.948 0.127 -0.131 -0.766 0.694 0.265 RESID 35 (I): -0.882 -0.069 -1.558 0.556 0.081 0.219 RESID 36 (D): -1.494 0.188 -0.336 -1.029 0.253 0.042 RESID 37 (L): -0.649 0.070 0.279 0.143 1.661 0.153 RESID 38 (V): 0.555 -0.148 0.202 -0.015 0.071 -0.186 RESID 39 (D): -0.277 -0.079 -0.776 0.249 -0.551 -0.046 RESID 40 (G): 0.571 ----- -0.853 0.934 ----- 0.107 RESID 41 (K): -1.345 0.086 -0.089 0.759 0.361 -0.163 RESID 42 (L): -2.688 0.046 -1.927 -0.587 0.793 -0.003 RESID 43 (I): -2.518 0.624 1.245 -0.222 1.344 -0.063 RESID 44 (I): -1.749 0.206 -1.573 1.327 1.651 0.849 RESID 45 (E): -3.254 0.285 ----- -0.461 1.155 -0.002 RESID 46 (P): ----- 0.218 -0.351 0.253 0.150 ----- RESID 47 (V): 1.832 -0.152 0.165 1.060 0.211 0.008 RESID 48 (R): -1.164 -0.018 0.071 -0.301 0.430 0.167 RESID 49 (K): 0.162 -0.176 0.065 0.621 -0.545 0.072 DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 56 Average Difference: 0.640 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 63 Average Difference: -0.045 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.763 ppm Count: 57 Average Difference: 0.038 +/- 0.769 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 61 Average Difference: 0.132 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 58 Average Difference: -0.241 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 56 Average Difference: -0.077 +/- 0.347 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.652 -0.045 RESID -15 (H): C 174.805 174.805 174.137 0.668 RESID -15 (H): CA 56.098 56.098 55.212 0.886 RESID -15 (H): CB 30.380 30.380 32.416 -2.036 RESID -14 (K): N 122.750 122.750 124.110 -1.360 RESID -14 (K): HA 4.243 4.243 4.225 0.018 RESID -14 (K): C 176.150 176.150 175.669 0.481 RESID -14 (K): CA 56.348 56.348 57.154 -0.806 RESID -14 (K): CB 32.985 32.985 32.951 0.034 RESID -14 (K): H 8.354 8.354 8.456 -0.102 RESID -13 (V): N 121.546 121.546 116.761 4.785 RESID -13 (V): HA 3.978 3.978 4.362 -0.384 RESID -13 (V): C 175.611 175.611 174.535 1.076 RESID -13 (V): CA 62.148 62.148 60.777 1.371 RESID -13 (V): CB 32.815 32.815 34.019 -1.204 RESID -13 (V): H 8.098 8.098 7.443 0.655 RESID -12 (H): N 123.329 123.329 123.374 -0.045 RESID -12 (H): CA 55.526 55.526 55.568 -0.042 RESID -12 (H): CB 30.440 30.440 31.559 -1.119 RESID -12 (H): H 8.438 8.438 8.329 0.109 RESID -7 (H): HA 4.606 4.606 4.542 0.064 RESID -7 (H): C 174.714 174.714 174.738 -0.024 RESID -7 (H): CA 55.981 55.981 56.958 -0.977 RESID -7 (H): CB 29.905 29.905 30.718 -0.813 RESID -6 (M): N 122.431 122.431 119.802 2.629 RESID -6 (M): HA 4.453 4.453 4.658 -0.205 RESID -6 (M): C 176.091 176.091 175.055 1.036 RESID -6 (M): CA 55.658 55.658 54.784 0.874 RESID -6 (M): CB 32.952 32.952 34.811 -1.859 RESID -6 (M): H 8.520 8.520 8.033 0.487 RESID -5 (S): N 116.616 116.616 122.417 -5.801 RESID -5 (S): HA 4.444 4.444 4.565 -0.121 RESID -5 (S): C 174.462 174.462 174.301 0.161 RESID -5 (S): CA 58.379 58.379 58.574 -0.195 RESID -5 (S): CB 63.989 63.989 62.632 1.357 RESID -5 (S): H 8.410 8.410 8.759 -0.349 RESID -4 (D): N 122.320 122.320 125.945 -3.625 RESID -4 (D): HA 4.602 4.602 4.485 0.117 RESID -4 (D): C 176.198 176.198 177.596 -1.398 RESID -4 (D): CA 54.780 54.780 57.459 -2.679 RESID -4 (D): CB 41.117 41.117 41.060 0.057 RESID -4 (D): H 8.429 8.429 8.365 0.064 RESID -3 (D): N 119.793 119.793 119.332 0.461 RESID -3 (D): HA 4.564 4.564 4.509 0.055 RESID -3 (D): C 176.246 176.246 177.421 -1.175 RESID -3 (D): CA 54.729 54.729 56.135 -1.406 RESID -3 (D): CB 41.194 41.194 40.727 0.467 RESID -3 (D): H 8.206 8.206 8.677 -0.471 RESID -2 (D): N 120.270 120.270 117.561 2.709 RESID -2 (D): HA 4.567 4.567 4.412 0.155 RESID -2 (D): C 176.053 176.053 176.286 -0.233 RESID -2 (D): CA 54.738 54.738 56.053 -1.315 RESID -2 (D): CB 41.244 41.244 40.780 0.464 RESID -2 (D): H 8.170 8.170 8.517 -0.347 RESID -1 (D): N 120.279 120.279 119.294 0.985 RESID -1 (D): HA 4.590 4.590 4.692 -0.102 RESID -1 (D): C 176.306 176.306 175.232 1.074 RESID -1 (D): CA 54.415 54.415 53.675 0.741 RESID -1 (D): CB 41.104 41.104 41.823 -0.719 RESID -1 (D): H 8.225 8.225 7.670 0.555 RESID 0 (K): N 121.408 121.408 125.183 -3.775 RESID 0 (K): HA 4.385 4.385 4.515 -0.130 RESID 0 (K): C 177.017 177.017 176.390 0.627 RESID 0 (K): CA 56.097 56.097 55.071 1.026 RESID 0 (K): CB 32.969 32.969 32.691 0.278 RESID 0 (K): H 8.251 8.251 8.497 -0.246 RESID 1 (G): N 109.054 109.054 109.987 -0.933 RESID 1 (G): C 173.630 173.630 174.486 -0.856 RESID 1 (G): CA 45.285 45.285 45.362 -0.077 RESID 1 (G): H 8.370 8.370 8.018 0.352 RESID 2 (I): N 120.862 120.862 121.659 -0.797 RESID 2 (I): HA 4.297 4.297 4.115 0.182 RESID 2 (I): C 175.993 175.993 175.759 0.234 RESID 2 (I): CA 60.832 60.832 61.736 -0.904 RESID 2 (I): CB 39.733 39.733 38.071 1.662 RESID 2 (I): H 8.579 8.579 7.960 0.619 RESID 3 (H): N 124.483 124.483 124.465 0.018 RESID 3 (H): HA 5.234 5.234 4.925 0.309 RESID 3 (H): C 174.751 174.751 174.285 0.466 RESID 3 (H): CA 55.285 55.285 55.514 -0.229 RESID 3 (H): CB 30.076 30.076 31.029 -0.953 RESID 3 (H): H 8.920 8.920 8.489 0.431 RESID 4 (S): N 117.417 117.417 119.151 -1.734 RESID 4 (S): HA 4.712 4.712 4.723 -0.011 RESID 4 (S): C 174.112 174.112 173.066 1.046 RESID 4 (S): CA 56.102 56.102 57.431 -1.329 RESID 4 (S): CB 64.679 64.679 64.693 -0.014 RESID 4 (S): H 8.925 8.925 8.601 0.324 RESID 5 (S): N 114.372 114.372 116.970 -2.598 RESID 5 (S): HA 5.390 5.390 4.696 0.694 RESID 5 (S): C 173.075 173.075 172.768 0.307 RESID 5 (S): CA 57.153 57.153 57.934 -0.781 RESID 5 (S): CB 65.752 65.752 65.127 0.625 RESID 5 (S): H 8.623 8.623 8.175 0.448 RESID 6 (V): N 121.311 121.311 122.180 -0.869 RESID 6 (V): HA 4.169 4.169 4.004 0.165 RESID 6 (V): C 175.872 175.872 176.044 -0.172 RESID 6 (V): CA 62.746 62.746 62.435 0.311 RESID 6 (V): CB 31.497 31.497 31.800 -0.303 RESID 6 (V): H 8.384 8.384 8.617 -0.233 RESID 7 (K): N 128.341 128.341 129.110 -0.769 RESID 7 (K): HA 4.965 4.965 4.788 0.177 RESID 7 (K): C 174.655 174.655 174.867 -0.212 RESID 7 (K): CA 53.609 53.609 53.656 -0.047 RESID 7 (K): CB 36.574 36.574 35.248 1.325 RESID 7 (K): H 9.042 9.042 8.900 0.142 RESID 8 (R): N 120.527 120.527 121.512 -0.985 RESID 8 (R): HA 4.364 4.364 4.706 -0.342 RESID 8 (R): C 174.148 174.148 175.770 -1.622 RESID 8 (R): CA 56.176 56.176 55.989 0.188 RESID 8 (R): CB 31.506 31.506 31.613 -0.107 RESID 8 (R): H 8.791 8.791 8.676 0.115 RESID 9 (W): N 131.164 131.164 130.680 0.484 RESID 9 (W): HA 4.652 4.652 4.725 -0.073 RESID 9 (W): C 176.351 176.351 175.934 0.417 RESID 9 (W): CA 53.037 53.037 54.753 -1.716 RESID 9 (W): CB 28.066 28.066 29.055 -0.989 RESID 9 (W): H 8.994 8.994 9.121 -0.127 RESID 10 (G): N 117.757 117.757 118.314 -0.557 RESID 10 (G): C 173.798 173.798 173.654 0.144 RESID 10 (G): CA 47.324 47.324 46.690 0.634 RESID 10 (G): H 9.134 9.134 8.169 0.965 RESID 11 (N): N 125.396 125.396 122.802 2.594 RESID 11 (N): HA 4.769 4.769 4.818 -0.049 RESID 11 (N): C 175.190 175.190 174.801 0.389 RESID 11 (N): CA 52.742 52.742 52.593 0.149 RESID 11 (N): CB 39.310 39.310 39.129 0.181 RESID 11 (N): H 8.667 8.667 8.441 0.226 RESID 12 (S): N 115.939 115.939 116.819 -0.880 RESID 12 (S): HA 5.038 5.038 4.870 0.168 RESID 12 (S): CA 56.293 56.293 55.557 0.736 RESID 12 (S): CB 65.254 65.254 65.181 0.073 RESID 12 (S): H 7.798 7.798 7.742 0.056 RESID 13 (P): HA 4.863 4.863 4.840 0.023 RESID 13 (P): C 177.322 177.322 175.963 1.359 RESID 13 (P): CA 62.129 62.129 62.642 -0.513 RESID 13 (P): CB 32.618 32.618 31.806 0.812 RESID 14 (A): N 125.096 125.096 129.299 -4.203 RESID 14 (A): HA 5.289 5.289 4.870 0.419 RESID 14 (A): C 174.888 174.888 175.361 -0.473 RESID 14 (A): CA 51.770 51.770 51.363 0.407 RESID 14 (A): CB 24.271 24.271 22.729 1.542 RESID 14 (A): H 9.419 9.419 9.241 0.178 RESID 15 (V): N 116.316 116.316 121.984 -5.668 RESID 15 (V): HA 4.741 4.741 4.363 0.378 RESID 15 (V): C 175.375 175.375 176.135 -0.760 RESID 15 (V): CA 59.832 59.832 61.136 -1.304 RESID 15 (V): CB 35.541 35.541 33.496 2.045 RESID 15 (V): H 8.491 8.491 8.555 -0.064 RESID 16 (R): N 125.595 125.595 125.791 -0.196 RESID 16 (R): HA 4.733 4.733 4.307 0.426 RESID 16 (R): C 176.071 176.071 175.396 0.675 RESID 16 (R): CA 56.204 56.204 56.007 0.197 RESID 16 (R): CB 30.493 30.493 30.720 -0.227 RESID 16 (R): H 8.812 8.812 8.694 0.118 RESID 17 (I): N 123.572 123.572 126.675 -3.103 RESID 17 (I): HA 4.395 4.395 4.337 0.058 RESID 17 (I): CA 56.591 56.591 57.862 -1.271 RESID 17 (I): CB 38.781 38.781 38.677 0.104 RESID 17 (I): H 8.020 8.020 8.362 -0.342 RESID 18 (P): HA 4.391 4.391 4.432 -0.041 RESID 18 (P): C 177.860 177.860 177.213 0.647 RESID 18 (P): CA 62.868 62.868 62.448 0.420 RESID 18 (P): CB 32.836 32.836 32.595 0.241 RESID 19 (A): N 128.602 128.602 128.435 0.167 RESID 19 (A): HA 3.938 3.938 4.041 -0.103 RESID 19 (A): C 180.059 180.059 179.510 0.549 RESID 19 (A): CA 55.875 55.875 55.123 0.752 RESID 19 (A): CB 18.300 18.300 18.387 -0.087 RESID 19 (A): H 8.975 8.975 8.672 0.303 RESID 20 (T): N 108.352 108.352 114.923 -6.571 RESID 20 (T): HA 4.041 4.041 4.115 -0.074 RESID 20 (T): C 177.381 177.381 176.272 1.109 RESID 20 (T): CA 64.688 64.688 66.196 -1.508 RESID 20 (T): CB 68.155 68.155 68.356 -0.201 RESID 20 (T): H 8.263 8.263 8.273 -0.010 RESID 21 (L): N 121.199 121.199 121.207 -0.008 RESID 21 (L): HA 4.226 4.226 4.235 -0.009 RESID 21 (L): C 178.002 178.002 178.770 -0.768 RESID 21 (L): CA 56.943 56.943 57.161 -0.218 RESID 21 (L): CB 41.032 41.032 41.128 -0.096 RESID 21 (L): H 7.040 7.040 7.720 -0.680 RESID 22 (M): N 117.150 117.150 118.176 -1.026 RESID 22 (M): HA 4.019 4.019 3.975 0.044 RESID 22 (M): C 178.951 178.951 178.772 0.179 RESID 22 (M): CA 57.881 57.881 58.653 -0.772 RESID 22 (M): CB 30.803 30.803 31.353 -0.550 RESID 22 (M): H 7.415 7.415 7.733 -0.318 RESID 23 (Q): N 116.690 116.690 117.361 -0.671 RESID 23 (Q): HA 4.160 4.160 4.233 -0.073 RESID 23 (Q): C 179.589 179.589 177.686 1.903 RESID 23 (Q): CA 58.515 58.515 57.988 0.527 RESID 23 (Q): CB 28.288 28.288 28.543 -0.255 RESID 23 (Q): H 7.953 7.953 8.257 -0.304 RESID 24 (A): N 122.104 122.104 121.813 0.291 RESID 24 (A): HA 4.108 4.108 4.274 -0.166 RESID 24 (A): C 179.010 179.010 178.639 0.371 RESID 24 (A): CA 54.745 54.745 54.399 0.346 RESID 24 (A): CB 18.719 18.719 18.935 -0.216 RESID 24 (A): H 7.617 7.617 7.187 0.430 RESID 25 (L): N 115.630 115.630 116.736 -1.106 RESID 25 (L): HA 4.306 4.306 4.420 -0.114 RESID 25 (L): C 175.862 175.862 176.196 -0.334 RESID 25 (L): CA 54.009 54.009 55.060 -1.051 RESID 25 (L): CB 43.617 43.617 42.009 1.608 RESID 25 (L): H 7.381 7.381 7.844 -0.463 RESID 26 (N): N 118.019 118.019 114.947 3.072 RESID 26 (N): HA 4.289 4.289 4.429 -0.140 RESID 26 (N): C 173.478 173.478 173.924 -0.446 RESID 26 (N): CA 54.193 54.193 54.062 0.132 RESID 26 (N): CB 37.358 37.358 36.553 0.805 RESID 26 (N): H 7.966 7.966 7.843 0.123 RESID 27 (L): N 118.539 118.539 115.710 2.829 RESID 27 (L): HA 4.583 4.583 4.887 -0.304 RESID 27 (L): C 174.995 174.995 174.392 0.603 RESID 27 (L): CA 53.740 53.740 53.295 0.445 RESID 27 (L): CB 46.165 46.165 44.571 1.594 RESID 27 (L): H 8.023 8.023 7.987 0.036 RESID 28 (N): N 121.416 121.416 114.753 6.663 RESID 28 (N): HA 4.880 4.880 4.804 0.076 RESID 28 (N): C 174.980 174.980 174.463 0.517 RESID 28 (N): CA 51.344 51.344 51.752 -0.408 RESID 28 (N): CB 42.553 42.553 40.631 1.922 RESID 28 (N): H 8.889 8.889 8.148 0.741 RESID 29 (I): N 120.022 120.022 120.254 -0.232 RESID 29 (I): HA 3.327 3.327 4.135 -0.808 RESID 29 (I): C 176.499 176.499 176.884 -0.385 RESID 29 (I): CA 63.244 63.244 62.557 0.687 RESID 29 (I): CB 36.266 36.266 36.843 -0.577 RESID 29 (I): H 8.396 8.396 8.343 0.053 RESID 30 (D): N 121.326 121.326 122.636 -1.310 RESID 30 (D): HA 4.401 4.401 4.389 0.012 RESID 30 (D): C 175.994 175.994 174.977 1.017 RESID 30 (D): CA 57.943 57.943 55.142 2.801 RESID 30 (D): CB 38.815 38.815 40.534 -1.719 RESID 30 (D): H 9.114 9.114 8.740 0.374 RESID 31 (D): N 121.764 121.764 119.638 2.126 RESID 31 (D): HA 4.693 4.693 4.701 -0.008 RESID 31 (D): C 175.904 175.904 176.121 -0.217 RESID 31 (D): CA 55.292 55.292 53.925 1.367 RESID 31 (D): CB 41.176 41.176 42.131 -0.955 RESID 31 (D): H 8.056 8.056 7.841 0.215 RESID 32 (E): N 120.895 120.895 124.869 -3.974 RESID 32 (E): HA 4.696 4.696 4.358 0.338 RESID 32 (E): C 176.717 176.717 174.864 1.853 RESID 32 (E): CA 56.409 56.409 56.256 0.153 RESID 32 (E): CB 31.304 31.304 30.991 0.313 RESID 32 (E): H 8.683 8.683 8.631 0.052 RESID 33 (V): N 114.605 114.605 118.175 -3.570 RESID 33 (V): HA 5.006 5.006 4.484 0.522 RESID 33 (V): C 173.447 173.447 174.483 -1.036 RESID 33 (V): CA 58.428 58.428 59.290 -0.862 RESID 33 (V): CB 35.764 35.764 35.478 0.285 RESID 33 (V): H 8.423 8.423 8.015 0.408 RESID 34 (K): N 122.276 122.276 124.291 -2.015 RESID 34 (K): HA 4.767 4.767 4.593 0.174 RESID 34 (K): C 175.062 175.062 175.321 -0.259 RESID 34 (K): CA 54.652 54.652 55.419 -0.767 RESID 34 (K): CB 34.857 34.857 34.205 0.652 RESID 34 (K): H 8.989 8.989 8.806 0.183 RESID 35 (I): N 124.021 124.021 126.212 -2.191 RESID 35 (I): HA 5.054 5.054 4.966 0.088 RESID 35 (I): C 174.111 174.111 175.458 -1.347 RESID 35 (I): CA 60.238 60.238 59.613 0.625 RESID 35 (I): CB 39.989 39.989 38.429 1.560 RESID 35 (I): H 8.717 8.717 8.657 0.060 RESID 36 (D): N 126.126 126.126 128.879 -2.753 RESID 36 (D): HA 5.054 5.054 4.915 0.139 RESID 36 (D): C 173.496 173.496 174.600 -1.104 RESID 36 (D): CA 52.243 52.243 53.524 -1.281 RESID 36 (D): CB 45.280 45.280 42.749 2.531 RESID 36 (D): H 8.948 8.948 8.450 0.498 RESID 37 (L): N 123.664 123.664 124.782 -1.118 RESID 37 (L): HA 5.201 5.201 4.960 0.241 RESID 37 (L): C 175.865 175.865 175.825 0.040 RESID 37 (L): CA 54.061 54.061 53.611 0.450 RESID 37 (L): CB 44.306 44.306 43.114 1.192 RESID 37 (L): H 8.629 8.629 8.590 0.039 RESID 38 (V): N 126.795 126.795 126.375 0.420 RESID 38 (V): HA 4.189 4.189 4.331 -0.142 RESID 38 (V): C 175.379 175.379 175.154 0.225 RESID 38 (V): CA 61.480 61.480 61.991 -0.511 RESID 38 (V): CB 35.102 35.102 34.357 0.745 RESID 38 (V): H 8.772 8.772 8.450 0.322 RESID 39 (D): N 127.355 127.355 126.865 0.490 RESID 39 (D): HA 4.221 4.221 4.310 -0.089 RESID 39 (D): C 175.944 175.944 176.584 -0.640 RESID 39 (D): CA 55.224 55.224 55.398 -0.174 RESID 39 (D): CB 40.006 40.006 40.029 -0.023 RESID 39 (D): H 9.154 9.154 9.136 0.018 RESID 40 (G): N 103.124 103.124 103.804 -0.680 RESID 40 (G): C 172.842 172.842 173.736 -0.894 RESID 40 (G): CA 46.062 46.062 44.978 1.084 RESID 40 (G): H 8.425 8.425 8.310 0.115 RESID 41 (K): N 117.155 117.155 121.904 -4.749 RESID 41 (K): HA 4.745 4.745 4.465 0.280 RESID 41 (K): C 174.385 174.385 175.480 -1.095 RESID 41 (K): CA 54.490 54.490 55.682 -1.192 RESID 41 (K): CB 35.244 35.244 33.635 1.609 RESID 41 (K): H 7.676 7.676 7.825 -0.149 RESID 42 (L): N 119.938 119.938 126.354 -6.416 RESID 42 (L): HA 5.066 5.066 4.377 0.689 RESID 42 (L): C 174.895 174.895 176.479 -1.584 RESID 42 (L): CA 53.560 53.560 54.304 -0.744 RESID 42 (L): CB 43.448 43.448 42.483 0.965 RESID 42 (L): H 8.585 8.585 8.560 0.025 RESID 43 (I): N 123.764 123.764 126.915 -3.151 RESID 43 (I): HA 4.925 4.925 4.260 0.665 RESID 43 (I): C 175.893 175.893 174.515 1.378 RESID 43 (I): CA 59.287 59.287 60.129 -0.842 RESID 43 (I): CB 39.178 39.178 39.326 -0.148 RESID 43 (I): H 9.075 9.075 8.253 0.822 RESID 44 (I): N 126.815 126.815 129.155 -2.340 RESID 44 (I): HA 4.956 4.956 4.550 0.406 RESID 44 (I): C 174.230 174.230 175.487 -1.257 RESID 44 (I): CA 60.218 60.218 59.153 1.065 RESID 44 (I): CB 39.161 39.161 37.992 1.169 RESID 44 (I): H 9.411 9.411 8.589 0.822 RESID 45 (E): N 126.742 126.742 129.806 -3.064 RESID 45 (E): HA 5.174 5.174 4.872 0.302 RESID 45 (E): CA 51.951 51.951 52.649 -0.698 RESID 45 (E): CB 33.866 33.866 32.784 1.082 RESID 45 (E): H 8.929 8.929 9.093 -0.164 RESID 46 (P): HA 4.552 4.552 4.279 0.273 RESID 46 (P): C 175.856 175.856 176.365 -0.509 RESID 46 (P): CA 63.215 63.215 63.282 -0.067 RESID 46 (P): CB 32.438 32.438 32.438 -0.000 RESID 47 (V): N 123.846 123.846 121.143 2.703 RESID 47 (V): HA 4.017 4.017 4.189 -0.172 RESID 47 (V): C 175.776 175.776 175.312 0.464 RESID 47 (V): CA 62.656 62.656 61.094 1.562 RESID 47 (V): CB 32.271 32.271 32.157 0.114 RESID 47 (V): H 7.893 7.893 8.004 -0.111 RESID 48 (R): N 126.674 126.674 128.240 -1.566 RESID 48 (R): HA 4.406 4.406 4.357 0.049 RESID 48 (R): C 175.887 175.887 176.111 -0.224 RESID 48 (R): CA 55.520 55.520 56.184 -0.664 RESID 48 (R): CB 30.801 30.801 31.186 -0.385 RESID 48 (R): H 8.646 8.646 8.499 0.147 RESID 49 (K): N 124.176 124.176 124.383 -0.207 RESID 49 (K): HA 4.359 4.359 4.402 -0.043 RESID 49 (K): C 175.579 175.579 176.025 -0.446 RESID 49 (K): CA 56.170 56.170 56.190 -0.020 RESID 49 (K): CB 33.218 33.218 32.021 1.197 RESID 49 (K): H 8.563 8.563 8.455 0.108 N HA C CA CB H RESID -14 (K): -1.360 0.018 0.481 -0.806 0.034 -0.102 RESID -13 (V): 4.785 -0.384 1.076 1.371 -1.204 0.655 RESID -12 (H): -0.045 ----- ----- -0.042 -1.119 0.109 RESID -7 (H): ----- 0.064 -0.024 -0.977 -0.813 ----- RESID -6 (M): 2.629 -0.205 1.036 0.874 -1.859 0.487 RESID -5 (S): -5.801 -0.121 0.161 -0.195 1.357 -0.349 RESID -4 (D): -3.625 0.117 -1.398 -2.679 0.057 0.064 RESID -3 (D): 0.461 0.055 -1.175 -1.406 0.467 -0.471 RESID -2 (D): 2.709 0.155 -0.233 -1.315 0.464 -0.347 RESID -1 (D): 0.985 -0.102 1.074 0.741 -0.719 0.555 RESID 0 (K): -3.775 -0.130 0.627 1.026 0.278 -0.246 RESID 1 (G): -0.933 ----- -0.856 -0.077 ----- 0.352 RESID 2 (I): -0.797 0.182 0.234 -0.904 1.662 0.619 RESID 3 (H): 0.018 0.309 0.466 -0.229 -0.953 0.431 RESID 4 (S): -1.734 -0.011 1.046 -1.329 -0.014 0.324 RESID 5 (S): -2.598 0.694 0.307 -0.781 0.625 0.448 RESID 6 (V): -0.869 0.165 -0.172 0.311 -0.303 -0.233 RESID 7 (K): -0.769 0.177 -0.212 -0.047 1.325 0.142 RESID 8 (R): -0.985 -0.342 -1.622 0.188 -0.107 0.115 RESID 9 (W): 0.484 -0.073 0.417 -1.716 -0.989 -0.127 RESID 10 (G): -0.557 ----- 0.144 0.634 ----- 0.965 RESID 11 (N): 2.594 -0.049 0.389 0.149 0.181 0.226 RESID 12 (S): -0.880 0.168 ----- 0.736 0.073 0.056 RESID 13 (P): ----- 0.023 1.359 -0.513 0.812 ----- RESID 14 (A): -4.203 0.419 -0.473 0.407 1.542 0.178 RESID 15 (V): -5.668 0.378 -0.760 -1.304 2.045 -0.064 RESID 16 (R): -0.196 0.426 0.675 0.197 -0.227 0.118 RESID 17 (I): -3.103 0.058 ----- -1.271 0.104 -0.342 RESID 18 (P): ----- -0.041 0.647 0.420 0.241 ----- RESID 19 (A): 0.167 -0.103 0.549 0.752 -0.087 0.303 RESID 20 (T): -6.571 -0.074 1.109 -1.508 -0.201 -0.010 RESID 21 (L): -0.008 -0.009 -0.768 -0.218 -0.096 -0.680 RESID 22 (M): -1.026 0.044 0.179 -0.772 -0.550 -0.318 RESID 23 (Q): -0.671 -0.073 1.903 0.527 -0.255 -0.304 RESID 24 (A): 0.291 -0.166 0.371 0.346 -0.216 0.430 RESID 25 (L): -1.106 -0.114 -0.334 -1.051 1.608 -0.463 RESID 26 (N): 3.072 -0.140 -0.446 0.132 0.805 0.123 RESID 27 (L): 2.829 -0.304 0.603 0.445 1.594 0.036 RESID 28 (N): 6.663 0.076 0.517 -0.408 1.922 0.741 RESID 29 (I): -0.232 -0.808 -0.385 0.687 -0.577 0.053 RESID 30 (D): -1.310 0.012 1.017 2.801 -1.719 0.374 RESID 31 (D): 2.126 -0.008 -0.217 1.367 -0.955 0.215 RESID 32 (E): -3.974 0.338 1.853 0.153 0.313 0.052 RESID 33 (V): -3.570 0.522 -1.036 -0.862 0.285 0.408 RESID 34 (K): -2.015 0.174 -0.259 -0.767 0.652 0.183 RESID 35 (I): -2.191 0.088 -1.347 0.625 1.560 0.060 RESID 36 (D): -2.753 0.139 -1.104 -1.281 2.531 0.498 RESID 37 (L): -1.118 0.241 0.040 0.450 1.192 0.039 RESID 38 (V): 0.420 -0.142 0.225 -0.511 0.745 0.322 RESID 39 (D): 0.490 -0.089 -0.640 -0.174 -0.023 0.018 RESID 40 (G): -0.680 ----- -0.894 1.084 ----- 0.115 RESID 41 (K): -4.749 0.280 -1.095 -1.192 1.609 -0.149 RESID 42 (L): -6.416 0.689 -1.584 -0.744 0.965 0.025 RESID 43 (I): -3.151 0.665 1.378 -0.842 -0.148 0.822 RESID 44 (I): -2.340 0.406 -1.257 1.065 1.169 0.822 RESID 45 (E): -3.064 0.302 ----- -0.698 1.082 -0.164 RESID 46 (P): ----- 0.273 -0.509 -0.067 -0.000 ----- RESID 47 (V): 2.703 -0.172 0.464 1.562 0.114 -0.111 RESID 48 (R): -1.566 0.049 -0.224 -0.664 -0.385 0.147 RESID 49 (K): -0.207 -0.043 -0.446 -0.020 1.197 0.108 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 56 Average Difference: 0.950 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 63 Average Difference: -0.084 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 57 Average Difference: -0.027 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 61 Average Difference: 0.122 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 58 Average Difference: -0.260 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 56 Average Difference: -0.130 +/- 0.351 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.728 -0.121 RESID -15 (H): C 174.805 174.805 175.289 -0.484 RESID -15 (H): CA 56.098 56.098 55.627 0.471 RESID -15 (H): CB 30.380 30.380 31.088 -0.708 RESID -14 (K): N 122.750 122.750 117.731 5.019 RESID -14 (K): HA 4.243 4.243 4.119 0.124 RESID -14 (K): C 176.150 176.150 175.677 0.473 RESID -14 (K): CA 56.348 56.348 56.539 -0.191 RESID -14 (K): CB 32.985 32.985 31.297 1.688 RESID -14 (K): H 8.354 8.354 8.715 -0.361 RESID -13 (V): N 121.546 121.546 115.994 5.552 RESID -13 (V): HA 3.978 3.978 3.933 0.045 RESID -13 (V): C 175.611 175.611 176.948 -1.337 RESID -13 (V): CA 62.148 62.148 62.451 -0.303 RESID -13 (V): CB 32.815 32.815 30.198 2.617 RESID -13 (V): H 8.098 8.098 7.923 0.175 RESID -12 (H): N 123.329 123.329 125.578 -2.249 RESID -12 (H): CA 55.526 55.526 57.184 -1.658 RESID -12 (H): CB 30.440 30.440 29.823 0.617 RESID -12 (H): H 8.438 8.438 8.013 0.425 RESID -7 (H): HA 4.606 4.606 4.644 -0.038 RESID -7 (H): C 174.714 174.714 174.163 0.551 RESID -7 (H): CA 55.981 55.981 54.129 1.852 RESID -7 (H): CB 29.905 29.905 32.150 -2.244 RESID -6 (M): N 122.431 122.431 122.954 -0.523 RESID -6 (M): HA 4.453 4.453 4.179 0.274 RESID -6 (M): C 176.091 176.091 176.223 -0.132 RESID -6 (M): CA 55.658 55.658 54.226 1.432 RESID -6 (M): CB 32.952 32.952 30.598 2.354 RESID -6 (M): H 8.520 8.520 8.760 -0.240 RESID -5 (S): N 116.616 116.616 117.915 -1.299 RESID -5 (S): HA 4.444 4.444 4.398 0.046 RESID -5 (S): C 174.462 174.462 175.193 -0.731 RESID -5 (S): CA 58.379 58.379 57.990 0.389 RESID -5 (S): CB 63.989 63.989 63.569 0.420 RESID -5 (S): H 8.410 8.410 7.923 0.487 RESID -4 (D): N 122.320 122.320 129.486 -7.166 RESID -4 (D): HA 4.602 4.602 4.522 0.080 RESID -4 (D): C 176.198 176.198 177.071 -0.873 RESID -4 (D): CA 54.780 54.780 56.379 -1.599 RESID -4 (D): CB 41.117 41.117 41.342 -0.225 RESID -4 (D): H 8.429 8.429 8.525 -0.096 RESID -3 (D): N 119.793 119.793 118.040 1.753 RESID -3 (D): HA 4.564 4.564 4.413 0.151 RESID -3 (D): C 176.246 176.246 178.130 -1.884 RESID -3 (D): CA 54.729 54.729 56.670 -1.941 RESID -3 (D): CB 41.194 41.194 41.136 0.058 RESID -3 (D): H 8.206 8.206 8.328 -0.122 RESID -2 (D): N 120.270 120.270 118.605 1.665 RESID -2 (D): HA 4.567 4.567 4.505 0.062 RESID -2 (D): C 176.053 176.053 177.491 -1.438 RESID -2 (D): CA 54.738 54.738 56.500 -1.762 RESID -2 (D): CB 41.244 41.244 41.525 -0.281 RESID -2 (D): H 8.170 8.170 7.725 0.445 RESID -1 (D): N 120.279 120.279 118.141 2.138 RESID -1 (D): HA 4.590 4.590 4.696 -0.106 RESID -1 (D): C 176.306 176.306 176.329 -0.023 RESID -1 (D): CA 54.415 54.415 53.923 0.492 RESID -1 (D): CB 41.104 41.104 40.917 0.187 RESID -1 (D): H 8.225 8.225 7.751 0.474 RESID 0 (K): N 121.408 121.408 118.969 2.439 RESID 0 (K): HA 4.385 4.385 4.272 0.113 RESID 0 (K): C 177.017 177.017 177.230 -0.213 RESID 0 (K): CA 56.097 56.097 57.314 -1.217 RESID 0 (K): CB 32.969 32.969 33.330 -0.360 RESID 0 (K): H 8.251 8.251 7.579 0.672 RESID 1 (G): N 109.054 109.054 108.237 0.817 RESID 1 (G): C 173.630 173.630 174.515 -0.885 RESID 1 (G): CA 45.285 45.285 45.992 -0.707 RESID 1 (G): H 8.370 8.370 8.162 0.208 RESID 2 (I): N 120.862 120.862 126.141 -5.279 RESID 2 (I): HA 4.297 4.297 4.326 -0.029 RESID 2 (I): C 175.993 175.993 175.346 0.647 RESID 2 (I): CA 60.832 60.832 60.826 0.006 RESID 2 (I): CB 39.733 39.733 38.702 1.031 RESID 2 (I): H 8.579 8.579 8.203 0.376 RESID 3 (H): N 124.483 124.483 125.414 -0.931 RESID 3 (H): HA 5.234 5.234 4.866 0.368 RESID 3 (H): C 174.751 174.751 174.391 0.360 RESID 3 (H): CA 55.285 55.285 55.540 -0.255 RESID 3 (H): CB 30.076 30.076 29.669 0.407 RESID 3 (H): H 8.920 8.920 8.796 0.124 RESID 4 (S): N 117.417 117.417 119.900 -2.483 RESID 4 (S): HA 4.712 4.712 4.770 -0.058 RESID 4 (S): C 174.112 174.112 173.736 0.376 RESID 4 (S): CA 56.102 56.102 57.397 -1.295 RESID 4 (S): CB 64.679 64.679 64.165 0.514 RESID 4 (S): H 8.925 8.925 8.846 0.079 RESID 5 (S): N 114.372 114.372 116.040 -1.668 RESID 5 (S): HA 5.390 5.390 4.779 0.611 RESID 5 (S): C 173.075 173.075 172.779 0.296 RESID 5 (S): CA 57.153 57.153 57.912 -0.759 RESID 5 (S): CB 65.752 65.752 64.645 1.107 RESID 5 (S): H 8.623 8.623 8.140 0.483 RESID 6 (V): N 121.311 121.311 122.332 -1.021 RESID 6 (V): HA 4.169 4.169 4.085 0.084 RESID 6 (V): C 175.872 175.872 175.847 0.025 RESID 6 (V): CA 62.746 62.746 62.387 0.359 RESID 6 (V): CB 31.497 31.497 32.417 -0.920 RESID 6 (V): H 8.384 8.384 8.526 -0.142 RESID 7 (K): N 128.341 128.341 128.549 -0.208 RESID 7 (K): HA 4.965 4.965 4.780 0.185 RESID 7 (K): C 174.655 174.655 174.681 -0.026 RESID 7 (K): CA 53.609 53.609 53.563 0.046 RESID 7 (K): CB 36.574 36.574 35.653 0.921 RESID 7 (K): H 9.042 9.042 9.003 0.039 RESID 8 (R): N 120.527 120.527 121.462 -0.935 RESID 8 (R): HA 4.364 4.364 4.710 -0.346 RESID 8 (R): C 174.148 174.148 175.605 -1.457 RESID 8 (R): CA 56.176 56.176 55.934 0.242 RESID 8 (R): CB 31.506 31.506 31.683 -0.177 RESID 8 (R): H 8.791 8.791 8.675 0.116 RESID 9 (W): N 131.164 131.164 130.605 0.559 RESID 9 (W): HA 4.652 4.652 4.719 -0.067 RESID 9 (W): C 176.351 176.351 175.902 0.449 RESID 9 (W): CA 53.037 53.037 54.795 -1.758 RESID 9 (W): CB 28.066 28.066 29.231 -1.165 RESID 9 (W): H 8.994 8.994 9.155 -0.161 RESID 10 (G): N 117.757 117.757 118.177 -0.420 RESID 10 (G): C 173.798 173.798 173.589 0.209 RESID 10 (G): CA 47.324 47.324 46.486 0.838 RESID 10 (G): H 9.134 9.134 8.227 0.907 RESID 11 (N): N 125.396 125.396 122.500 2.896 RESID 11 (N): HA 4.769 4.769 4.787 -0.018 RESID 11 (N): C 175.190 175.190 174.492 0.698 RESID 11 (N): CA 52.742 52.742 52.521 0.221 RESID 11 (N): CB 39.310 39.310 38.392 0.918 RESID 11 (N): H 8.667 8.667 8.519 0.148 RESID 12 (S): N 115.939 115.939 117.516 -1.577 RESID 12 (S): HA 5.038 5.038 4.884 0.154 RESID 12 (S): CA 56.293 56.293 55.971 0.322 RESID 12 (S): CB 65.254 65.254 65.257 -0.003 RESID 12 (S): H 7.798 7.798 7.702 0.096 RESID 13 (P): HA 4.863 4.863 4.884 -0.021 RESID 13 (P): C 177.322 177.322 175.951 1.371 RESID 13 (P): CA 62.129 62.129 62.687 -0.558 RESID 13 (P): CB 32.618 32.618 31.700 0.918 RESID 14 (A): N 125.096 125.096 129.174 -4.078 RESID 14 (A): HA 5.289 5.289 4.881 0.408 RESID 14 (A): C 174.888 174.888 175.170 -0.282 RESID 14 (A): CA 51.770 51.770 51.292 0.478 RESID 14 (A): CB 24.271 24.271 22.949 1.322 RESID 14 (A): H 9.419 9.419 9.177 0.242 RESID 15 (V): N 116.316 116.316 122.044 -5.728 RESID 15 (V): HA 4.741 4.741 4.420 0.321 RESID 15 (V): C 175.375 175.375 175.633 -0.258 RESID 15 (V): CA 59.832 59.832 60.876 -1.044 RESID 15 (V): CB 35.541 35.541 34.942 0.599 RESID 15 (V): H 8.491 8.491 8.505 -0.014 RESID 16 (R): N 125.595 125.595 127.189 -1.594 RESID 16 (R): HA 4.733 4.733 4.413 0.320 RESID 16 (R): C 176.071 176.071 175.517 0.554 RESID 16 (R): CA 56.204 56.204 55.794 0.409 RESID 16 (R): CB 30.493 30.493 30.733 -0.240 RESID 16 (R): H 8.812 8.812 8.661 0.151 RESID 17 (I): N 123.572 123.572 126.534 -2.962 RESID 17 (I): HA 4.395 4.395 4.301 0.094 RESID 17 (I): CA 56.591 56.591 57.281 -0.690 RESID 17 (I): CB 38.781 38.781 37.713 1.068 RESID 17 (I): H 8.020 8.020 8.404 -0.384 RESID 18 (P): HA 4.391 4.391 4.428 -0.037 RESID 18 (P): C 177.860 177.860 177.189 0.671 RESID 18 (P): CA 62.868 62.868 62.624 0.244 RESID 18 (P): CB 32.836 32.836 32.434 0.403 RESID 19 (A): N 128.602 128.602 128.587 0.015 RESID 19 (A): HA 3.938 3.938 4.052 -0.114 RESID 19 (A): C 180.059 180.059 179.589 0.470 RESID 19 (A): CA 55.875 55.875 55.300 0.575 RESID 19 (A): CB 18.300 18.300 18.375 -0.075 RESID 19 (A): H 8.975 8.975 8.684 0.291 RESID 20 (T): N 108.352 108.352 114.991 -6.639 RESID 20 (T): HA 4.041 4.041 4.031 0.010 RESID 20 (T): C 177.381 177.381 175.753 1.628 RESID 20 (T): CA 64.688 64.688 66.581 -1.892 RESID 20 (T): CB 68.155 68.155 68.383 -0.228 RESID 20 (T): H 8.263 8.263 8.230 0.033 RESID 21 (L): N 121.199 121.199 120.571 0.628 RESID 21 (L): HA 4.226 4.226 4.241 -0.015 RESID 21 (L): C 178.002 178.002 178.453 -0.451 RESID 21 (L): CA 56.943 56.943 57.050 -0.107 RESID 21 (L): CB 41.032 41.032 41.380 -0.347 RESID 21 (L): H 7.040 7.040 7.662 -0.622 RESID 22 (M): N 117.150 117.150 118.588 -1.438 RESID 22 (M): HA 4.019 4.019 3.955 0.064 RESID 22 (M): C 178.951 178.951 178.829 0.122 RESID 22 (M): CA 57.881 57.881 58.855 -0.974 RESID 22 (M): CB 30.803 30.803 31.489 -0.686 RESID 22 (M): H 7.415 7.415 8.305 -0.890 RESID 23 (Q): N 116.690 116.690 116.406 0.284 RESID 23 (Q): HA 4.160 4.160 4.241 -0.081 RESID 23 (Q): C 179.589 179.589 177.940 1.649 RESID 23 (Q): CA 58.515 58.515 57.846 0.669 RESID 23 (Q): CB 28.288 28.288 28.552 -0.264 RESID 23 (Q): H 7.953 7.953 8.162 -0.209 RESID 24 (A): N 122.104 122.104 122.265 -0.161 RESID 24 (A): HA 4.108 4.108 4.192 -0.084 RESID 24 (A): C 179.010 179.010 178.286 0.724 RESID 24 (A): CA 54.745 54.745 54.455 0.291 RESID 24 (A): CB 18.719 18.719 19.142 -0.423 RESID 24 (A): H 7.617 7.617 7.296 0.321 RESID 25 (L): N 115.630 115.630 115.882 -0.252 RESID 25 (L): HA 4.306 4.306 4.507 -0.201 RESID 25 (L): C 175.862 175.862 176.838 -0.976 RESID 25 (L): CA 54.009 54.009 55.253 -1.244 RESID 25 (L): CB 43.617 43.617 42.245 1.372 RESID 25 (L): H 7.381 7.381 7.860 -0.479 RESID 26 (N): N 118.019 118.019 117.496 0.523 RESID 26 (N): HA 4.289 4.289 4.407 -0.118 RESID 26 (N): C 173.478 173.478 173.907 -0.429 RESID 26 (N): CA 54.193 54.193 53.889 0.304 RESID 26 (N): CB 37.358 37.358 36.532 0.826 RESID 26 (N): H 7.966 7.966 7.902 0.064 RESID 27 (L): N 118.539 118.539 115.413 3.126 RESID 27 (L): HA 4.583 4.583 4.882 -0.299 RESID 27 (L): C 174.995 174.995 174.935 0.060 RESID 27 (L): CA 53.740 53.740 53.889 -0.149 RESID 27 (L): CB 46.165 46.165 44.611 1.554 RESID 27 (L): H 8.023 8.023 8.192 -0.169 RESID 28 (N): N 121.416 121.416 116.324 5.092 RESID 28 (N): HA 4.880 4.880 4.934 -0.054 RESID 28 (N): C 174.980 174.980 174.286 0.694 RESID 28 (N): CA 51.344 51.344 52.132 -0.788 RESID 28 (N): CB 42.553 42.553 41.431 1.122 RESID 28 (N): H 8.889 8.889 8.312 0.577 RESID 29 (I): N 120.022 120.022 121.406 -1.384 RESID 29 (I): HA 3.327 3.327 4.129 -0.802 RESID 29 (I): C 176.499 176.499 176.450 0.049 RESID 29 (I): CA 63.244 63.244 62.277 0.967 RESID 29 (I): CB 36.266 36.266 37.069 -0.803 RESID 29 (I): H 8.396 8.396 8.352 0.044 RESID 30 (D): N 121.326 121.326 122.034 -0.708 RESID 30 (D): HA 4.401 4.401 4.384 0.017 RESID 30 (D): C 175.994 175.994 174.942 1.052 RESID 30 (D): CA 57.943 57.943 55.177 2.766 RESID 30 (D): CB 38.815 38.815 40.315 -1.500 RESID 30 (D): H 9.114 9.114 8.749 0.365 RESID 31 (D): N 121.764 121.764 119.816 1.948 RESID 31 (D): HA 4.693 4.693 4.748 -0.055 RESID 31 (D): C 175.904 175.904 175.487 0.417 RESID 31 (D): CA 55.292 55.292 53.715 1.577 RESID 31 (D): CB 41.176 41.176 42.377 -1.201 RESID 31 (D): H 8.056 8.056 8.001 0.055 RESID 32 (E): N 120.895 120.895 125.203 -4.308 RESID 32 (E): HA 4.696 4.696 4.270 0.426 RESID 32 (E): C 176.717 176.717 174.978 1.739 RESID 32 (E): CA 56.409 56.409 56.360 0.049 RESID 32 (E): CB 31.304 31.304 30.470 0.834 RESID 32 (E): H 8.683 8.683 8.644 0.039 RESID 33 (V): N 114.605 114.605 118.426 -3.821 RESID 33 (V): HA 5.006 5.006 4.422 0.584 RESID 33 (V): C 173.447 173.447 174.663 -1.216 RESID 33 (V): CA 58.428 58.428 59.307 -0.879 RESID 33 (V): CB 35.764 35.764 34.989 0.775 RESID 33 (V): H 8.423 8.423 8.038 0.385 RESID 34 (K): N 122.276 122.276 124.684 -2.408 RESID 34 (K): HA 4.767 4.767 4.597 0.170 RESID 34 (K): C 175.062 175.062 175.425 -0.363 RESID 34 (K): CA 54.652 54.652 55.658 -1.006 RESID 34 (K): CB 34.857 34.857 33.713 1.144 RESID 34 (K): H 8.989 8.989 8.137 0.852 RESID 35 (I): N 124.021 124.021 126.013 -1.992 RESID 35 (I): HA 5.054 5.054 4.765 0.289 RESID 35 (I): C 174.111 174.111 175.074 -0.963 RESID 35 (I): CA 60.238 60.238 60.142 0.096 RESID 35 (I): CB 39.989 39.989 38.992 0.997 RESID 35 (I): H 8.717 8.717 8.593 0.124 RESID 36 (D): N 126.126 126.126 128.135 -2.009 RESID 36 (D): HA 5.054 5.054 4.951 0.103 RESID 36 (D): C 173.496 173.496 174.337 -0.841 RESID 36 (D): CA 52.243 52.243 52.412 -0.169 RESID 36 (D): CB 45.280 45.280 44.490 0.790 RESID 36 (D): H 8.948 8.948 8.699 0.249 RESID 37 (L): N 123.664 123.664 125.265 -1.601 RESID 37 (L): HA 5.201 5.201 5.068 0.133 RESID 37 (L): C 175.865 175.865 175.597 0.268 RESID 37 (L): CA 54.061 54.061 54.453 -0.392 RESID 37 (L): CB 44.306 44.306 42.511 1.795 RESID 37 (L): H 8.629 8.629 8.585 0.044 RESID 38 (V): N 126.795 126.795 127.047 -0.252 RESID 38 (V): HA 4.189 4.189 4.320 -0.131 RESID 38 (V): C 175.379 175.379 175.347 0.032 RESID 38 (V): CA 61.480 61.480 61.389 0.091 RESID 38 (V): CB 35.102 35.102 34.950 0.152 RESID 38 (V): H 8.772 8.772 9.016 -0.244 RESID 39 (D): N 127.355 127.355 126.490 0.865 RESID 39 (D): HA 4.221 4.221 4.312 -0.091 RESID 39 (D): C 175.944 175.944 176.761 -0.817 RESID 39 (D): CA 55.224 55.224 55.514 -0.290 RESID 39 (D): CB 40.006 40.006 40.185 -0.179 RESID 39 (D): H 9.154 9.154 9.217 -0.063 RESID 40 (G): N 103.124 103.124 102.314 0.810 RESID 40 (G): C 172.842 172.842 173.767 -0.925 RESID 40 (G): CA 46.062 46.062 45.019 1.043 RESID 40 (G): H 8.425 8.425 8.456 -0.031 RESID 41 (K): N 117.155 117.155 120.518 -3.363 RESID 41 (K): HA 4.745 4.745 4.671 0.074 RESID 41 (K): C 174.385 174.385 175.022 -0.637 RESID 41 (K): CA 54.490 54.490 54.055 0.435 RESID 41 (K): CB 35.244 35.244 35.044 0.200 RESID 41 (K): H 7.676 7.676 8.062 -0.386 RESID 42 (L): N 119.938 119.938 122.958 -3.020 RESID 42 (L): HA 5.066 5.066 4.593 0.473 RESID 42 (L): C 174.895 174.895 176.836 -1.941 RESID 42 (L): CA 53.560 53.560 54.310 -0.750 RESID 42 (L): CB 43.448 43.448 42.491 0.957 RESID 42 (L): H 8.585 8.585 8.645 -0.060 RESID 43 (I): N 123.764 123.764 126.557 -2.793 RESID 43 (I): HA 4.925 4.925 4.197 0.728 RESID 43 (I): C 175.893 175.893 174.725 1.168 RESID 43 (I): CA 59.287 59.287 60.031 -0.744 RESID 43 (I): CB 39.178 39.178 36.510 2.668 RESID 43 (I): H 9.075 9.075 9.076 -0.001 RESID 44 (I): N 126.815 126.815 129.333 -2.518 RESID 44 (I): HA 4.956 4.956 4.919 0.037 RESID 44 (I): C 174.230 174.230 175.805 -1.575 RESID 44 (I): CA 60.218 60.218 60.273 -0.055 RESID 44 (I): CB 39.161 39.161 39.492 -0.331 RESID 44 (I): H 9.411 9.411 8.099 1.312 RESID 45 (E): N 126.742 126.742 130.099 -3.357 RESID 45 (E): HA 5.174 5.174 4.862 0.312 RESID 45 (E): CA 51.951 51.951 52.213 -0.262 RESID 45 (E): CB 33.866 33.866 32.335 1.531 RESID 45 (E): H 8.929 8.929 8.458 0.471 RESID 46 (P): HA 4.552 4.552 4.333 0.219 RESID 46 (P): C 175.856 175.856 176.179 -0.323 RESID 46 (P): CA 63.215 63.215 63.046 0.169 RESID 46 (P): CB 32.438 32.438 32.315 0.123 RESID 47 (V): N 123.846 123.846 122.563 1.283 RESID 47 (V): HA 4.017 4.017 4.204 -0.187 RESID 47 (V): C 175.776 175.776 175.513 0.263 RESID 47 (V): CA 62.656 62.656 61.373 1.283 RESID 47 (V): CB 32.271 32.271 31.963 0.308 RESID 47 (V): H 7.893 7.893 7.887 0.006 RESID 48 (R): N 126.674 126.674 128.039 -1.365 RESID 48 (R): HA 4.406 4.406 4.305 0.101 RESID 48 (R): C 175.887 175.887 176.152 -0.265 RESID 48 (R): CA 55.520 55.520 56.173 -0.653 RESID 48 (R): CB 30.801 30.801 31.141 -0.340 RESID 48 (R): H 8.646 8.646 8.180 0.466 RESID 49 (K): N 124.176 124.176 123.295 0.881 RESID 49 (K): HA 4.359 4.359 4.471 -0.112 RESID 49 (K): C 175.579 175.579 175.642 -0.063 RESID 49 (K): CA 56.170 56.170 55.918 0.252 RESID 49 (K): CB 33.218 33.218 32.124 1.094 RESID 49 (K): H 8.563 8.563 8.410 0.153 N HA C CA CB H RESID -14 (K): 5.019 0.124 0.473 -0.191 1.688 -0.361 RESID -13 (V): 5.552 0.045 -1.337 -0.303 2.617 0.175 RESID -12 (H): -2.249 ----- ----- -1.658 0.617 0.425 RESID -7 (H): ----- -0.038 0.551 1.852 -2.244 ----- RESID -6 (M): -0.523 0.274 -0.132 1.432 2.354 -0.240 RESID -5 (S): -1.299 0.046 -0.731 0.389 0.420 0.487 RESID -4 (D): -7.166 0.080 -0.873 -1.599 -0.225 -0.096 RESID -3 (D): 1.753 0.151 -1.884 -1.941 0.058 -0.122 RESID -2 (D): 1.665 0.062 -1.438 -1.762 -0.281 0.445 RESID -1 (D): 2.138 -0.106 -0.023 0.492 0.187 0.474 RESID 0 (K): 2.439 0.113 -0.213 -1.217 -0.360 0.672 RESID 1 (G): 0.817 ----- -0.885 -0.707 ----- 0.208 RESID 2 (I): -5.279 -0.029 0.647 0.006 1.031 0.376 RESID 3 (H): -0.931 0.368 0.360 -0.255 0.407 0.124 RESID 4 (S): -2.483 -0.058 0.376 -1.295 0.514 0.079 RESID 5 (S): -1.668 0.611 0.296 -0.759 1.107 0.483 RESID 6 (V): -1.021 0.084 0.025 0.359 -0.920 -0.142 RESID 7 (K): -0.208 0.185 -0.026 0.046 0.921 0.039 RESID 8 (R): -0.935 -0.346 -1.457 0.242 -0.177 0.116 RESID 9 (W): 0.559 -0.067 0.449 -1.758 -1.165 -0.161 RESID 10 (G): -0.420 ----- 0.209 0.838 ----- 0.907 RESID 11 (N): 2.896 -0.018 0.698 0.221 0.918 0.148 RESID 12 (S): -1.577 0.154 ----- 0.322 -0.003 0.096 RESID 13 (P): ----- -0.021 1.371 -0.558 0.918 ----- RESID 14 (A): -4.078 0.408 -0.282 0.478 1.322 0.242 RESID 15 (V): -5.728 0.321 -0.258 -1.044 0.599 -0.014 RESID 16 (R): -1.594 0.320 0.554 0.409 -0.240 0.151 RESID 17 (I): -2.962 0.094 ----- -0.690 1.068 -0.384 RESID 18 (P): ----- -0.037 0.671 0.244 0.403 ----- RESID 19 (A): 0.015 -0.114 0.470 0.575 -0.075 0.291 RESID 20 (T): -6.639 0.010 1.628 -1.892 -0.228 0.033 RESID 21 (L): 0.628 -0.015 -0.451 -0.107 -0.347 -0.622 RESID 22 (M): -1.438 0.064 0.122 -0.974 -0.686 -0.890 RESID 23 (Q): 0.284 -0.081 1.649 0.669 -0.264 -0.209 RESID 24 (A): -0.161 -0.084 0.724 0.291 -0.423 0.321 RESID 25 (L): -0.252 -0.201 -0.976 -1.244 1.372 -0.479 RESID 26 (N): 0.523 -0.118 -0.429 0.304 0.826 0.064 RESID 27 (L): 3.126 -0.299 0.060 -0.149 1.554 -0.169 RESID 28 (N): 5.092 -0.054 0.694 -0.788 1.122 0.577 RESID 29 (I): -1.384 -0.802 0.049 0.967 -0.803 0.044 RESID 30 (D): -0.708 0.017 1.052 2.766 -1.500 0.365 RESID 31 (D): 1.948 -0.055 0.417 1.577 -1.201 0.055 RESID 32 (E): -4.308 0.426 1.739 0.049 0.834 0.039 RESID 33 (V): -3.821 0.584 -1.216 -0.879 0.775 0.385 RESID 34 (K): -2.408 0.170 -0.363 -1.006 1.144 0.852 RESID 35 (I): -1.992 0.289 -0.963 0.096 0.997 0.124 RESID 36 (D): -2.009 0.103 -0.841 -0.169 0.790 0.249 RESID 37 (L): -1.601 0.133 0.268 -0.392 1.795 0.044 RESID 38 (V): -0.252 -0.131 0.032 0.091 0.152 -0.244 RESID 39 (D): 0.865 -0.091 -0.817 -0.290 -0.179 -0.063 RESID 40 (G): 0.810 ----- -0.925 1.043 ----- -0.031 RESID 41 (K): -3.363 0.074 -0.637 0.435 0.200 -0.386 RESID 42 (L): -3.020 0.473 -1.941 -0.750 0.957 -0.060 RESID 43 (I): -2.793 0.728 1.168 -0.744 2.668 -0.001 RESID 44 (I): -2.518 0.037 -1.575 -0.055 -0.331 1.312 RESID 45 (E): -3.357 0.312 ----- -0.262 1.531 0.471 RESID 46 (P): ----- 0.219 -0.323 0.169 0.123 ----- RESID 47 (V): 1.283 -0.187 0.263 1.283 0.308 0.006 RESID 48 (R): -1.365 0.101 -0.265 -0.653 -0.340 0.466 RESID 49 (K): 0.881 -0.112 -0.063 0.252 1.094 0.153 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 56 Average Difference: 0.807 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 63 Average Difference: -0.084 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 57 Average Difference: 0.084 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 61 Average Difference: 0.127 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 58 Average Difference: -0.391 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 56 Average Difference: -0.122 +/- 0.376 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.765 -0.158 RESID -15 (H): C 174.805 174.805 174.986 -0.181 RESID -15 (H): CA 56.098 56.098 55.565 0.534 RESID -15 (H): CB 30.380 30.380 31.341 -0.961 RESID -14 (K): N 122.750 122.750 124.950 -2.200 RESID -14 (K): HA 4.243 4.243 4.464 -0.221 RESID -14 (K): C 176.150 176.150 175.809 0.341 RESID -14 (K): CA 56.348 56.348 55.720 0.628 RESID -14 (K): CB 32.985 32.985 31.823 1.162 RESID -14 (K): H 8.354 8.354 8.630 -0.276 RESID -13 (V): N 121.546 121.546 123.692 -2.146 RESID -13 (V): HA 3.978 3.978 3.729 0.249 RESID -13 (V): C 175.611 175.611 175.405 0.206 RESID -13 (V): CA 62.148 62.148 63.128 -0.980 RESID -13 (V): CB 32.815 32.815 32.288 0.526 RESID -13 (V): H 8.098 8.098 7.882 0.216 RESID -12 (H): N 123.329 123.329 126.754 -3.425 RESID -12 (H): CA 55.526 55.526 57.164 -1.638 RESID -12 (H): CB 30.440 30.440 27.944 2.496 RESID -12 (H): H 8.438 8.438 8.918 -0.480 RESID -7 (H): HA 4.606 4.606 4.879 -0.273 RESID -7 (H): C 174.714 174.714 175.062 -0.348 RESID -7 (H): CA 55.981 55.981 54.803 1.177 RESID -7 (H): CB 29.905 29.905 32.090 -2.184 RESID -6 (M): N 122.431 122.431 125.969 -3.538 RESID -6 (M): HA 4.453 4.453 4.455 -0.002 RESID -6 (M): C 176.091 176.091 175.241 0.850 RESID -6 (M): CA 55.658 55.658 56.452 -0.794 RESID -6 (M): CB 32.952 32.952 32.165 0.787 RESID -6 (M): H 8.520 8.520 8.717 -0.197 RESID -5 (S): N 116.616 116.616 121.822 -5.206 RESID -5 (S): HA 4.444 4.444 4.657 -0.213 RESID -5 (S): C 174.462 174.462 174.518 -0.056 RESID -5 (S): CA 58.379 58.379 56.692 1.687 RESID -5 (S): CB 63.989 63.989 61.411 2.578 RESID -5 (S): H 8.410 8.410 8.684 -0.274 RESID -4 (D): N 122.320 122.320 121.928 0.392 RESID -4 (D): HA 4.602 4.602 4.414 0.188 RESID -4 (D): C 176.198 176.198 177.910 -1.712 RESID -4 (D): CA 54.780 54.780 58.018 -3.238 RESID -4 (D): CB 41.117 41.117 40.699 0.418 RESID -4 (D): H 8.429 8.429 7.717 0.712 RESID -3 (D): N 119.793 119.793 118.289 1.504 RESID -3 (D): HA 4.564 4.564 4.431 0.133 RESID -3 (D): C 176.246 176.246 177.178 -0.932 RESID -3 (D): CA 54.729 54.729 56.609 -1.880 RESID -3 (D): CB 41.194 41.194 41.321 -0.127 RESID -3 (D): H 8.206 8.206 8.545 -0.339 RESID -2 (D): N 120.270 120.270 117.913 2.357 RESID -2 (D): HA 4.567 4.567 4.663 -0.096 RESID -2 (D): C 176.053 176.053 175.780 0.273 RESID -2 (D): CA 54.738 54.738 55.836 -1.098 RESID -2 (D): CB 41.244 41.244 42.950 -1.706 RESID -2 (D): H 8.170 8.170 7.831 0.339 RESID -1 (D): N 120.279 120.279 118.903 1.376 RESID -1 (D): HA 4.590 4.590 4.804 -0.214 RESID -1 (D): C 176.306 176.306 176.981 -0.675 RESID -1 (D): CA 54.415 54.415 53.556 0.860 RESID -1 (D): CB 41.104 41.104 41.300 -0.196 RESID -1 (D): H 8.225 8.225 7.942 0.283 RESID 0 (K): N 121.408 121.408 125.437 -4.029 RESID 0 (K): HA 4.385 4.385 4.533 -0.148 RESID 0 (K): C 177.017 177.017 177.366 -0.349 RESID 0 (K): CA 56.097 56.097 57.021 -0.924 RESID 0 (K): CB 32.969 32.969 32.860 0.109 RESID 0 (K): H 8.251 8.251 8.106 0.145 RESID 1 (G): N 109.054 109.054 109.067 -0.013 RESID 1 (G): C 173.630 173.630 174.511 -0.881 RESID 1 (G): CA 45.285 45.285 45.231 0.054 RESID 1 (G): H 8.370 8.370 8.332 0.038 RESID 2 (I): N 120.862 120.862 120.379 0.483 RESID 2 (I): HA 4.297 4.297 3.965 0.332 RESID 2 (I): C 175.993 175.993 176.005 -0.012 RESID 2 (I): CA 60.832 60.832 61.597 -0.765 RESID 2 (I): CB 39.733 39.733 37.728 2.005 RESID 2 (I): H 8.579 8.579 7.951 0.628 RESID 3 (H): N 124.483 124.483 127.764 -3.281 RESID 3 (H): HA 5.234 5.234 4.805 0.429 RESID 3 (H): C 174.751 174.751 174.863 -0.112 RESID 3 (H): CA 55.285 55.285 55.963 -0.678 RESID 3 (H): CB 30.076 30.076 30.098 -0.022 RESID 3 (H): H 8.920 8.920 8.745 0.175 RESID 4 (S): N 117.417 117.417 120.836 -3.419 RESID 4 (S): HA 4.712 4.712 4.770 -0.058 RESID 4 (S): C 174.112 174.112 173.448 0.664 RESID 4 (S): CA 56.102 56.102 57.432 -1.330 RESID 4 (S): CB 64.679 64.679 64.875 -0.196 RESID 4 (S): H 8.925 8.925 8.614 0.311 RESID 5 (S): N 114.372 114.372 114.833 -0.461 RESID 5 (S): HA 5.390 5.390 4.620 0.769 RESID 5 (S): C 173.075 173.075 172.858 0.217 RESID 5 (S): CA 57.153 57.153 58.178 -1.025 RESID 5 (S): CB 65.752 65.752 64.378 1.374 RESID 5 (S): H 8.623 8.623 8.169 0.454 RESID 6 (V): N 121.311 121.311 126.302 -4.991 RESID 6 (V): HA 4.169 4.169 3.992 0.177 RESID 6 (V): C 175.872 175.872 175.717 0.155 RESID 6 (V): CA 62.746 62.746 62.831 -0.086 RESID 6 (V): CB 31.497 31.497 32.147 -0.650 RESID 6 (V): H 8.384 8.384 8.575 -0.191 RESID 7 (K): N 128.341 128.341 129.057 -0.716 RESID 7 (K): HA 4.965 4.965 4.809 0.156 RESID 7 (K): C 174.655 174.655 174.847 -0.192 RESID 7 (K): CA 53.609 53.609 53.336 0.273 RESID 7 (K): CB 36.574 36.574 34.722 1.852 RESID 7 (K): H 9.042 9.042 9.008 0.034 RESID 8 (R): N 120.527 120.527 121.017 -0.490 RESID 8 (R): HA 4.364 4.364 4.755 -0.391 RESID 8 (R): C 174.148 174.148 175.463 -1.315 RESID 8 (R): CA 56.176 56.176 55.820 0.356 RESID 8 (R): CB 31.506 31.506 31.865 -0.359 RESID 8 (R): H 8.791 8.791 8.628 0.163 RESID 9 (W): N 131.164 131.164 130.474 0.690 RESID 9 (W): HA 4.652 4.652 4.716 -0.064 RESID 9 (W): C 176.351 176.351 175.919 0.432 RESID 9 (W): CA 53.037 53.037 54.963 -1.926 RESID 9 (W): CB 28.066 28.066 29.322 -1.256 RESID 9 (W): H 8.994 8.994 9.165 -0.171 RESID 10 (G): N 117.757 117.757 117.868 -0.111 RESID 10 (G): C 173.798 173.798 173.848 -0.050 RESID 10 (G): CA 47.324 47.324 46.024 1.300 RESID 10 (G): H 9.134 9.134 8.217 0.917 RESID 11 (N): N 125.396 125.396 123.484 1.912 RESID 11 (N): HA 4.769 4.769 4.920 -0.151 RESID 11 (N): C 175.190 175.190 174.182 1.008 RESID 11 (N): CA 52.742 52.742 52.471 0.271 RESID 11 (N): CB 39.310 39.310 39.353 -0.043 RESID 11 (N): H 8.667 8.667 8.632 0.035 RESID 12 (S): N 115.939 115.939 117.548 -1.609 RESID 12 (S): HA 5.038 5.038 4.892 0.146 RESID 12 (S): CA 56.293 56.293 55.494 0.799 RESID 12 (S): CB 65.254 65.254 65.106 0.148 RESID 12 (S): H 7.798 7.798 7.570 0.228 RESID 13 (P): HA 4.863 4.863 4.934 -0.071 RESID 13 (P): C 177.322 177.322 175.963 1.359 RESID 13 (P): CA 62.129 62.129 62.622 -0.493 RESID 13 (P): CB 32.618 32.618 31.585 1.033 RESID 14 (A): N 125.096 125.096 129.241 -4.145 RESID 14 (A): HA 5.289 5.289 4.962 0.327 RESID 14 (A): C 174.888 174.888 175.495 -0.607 RESID 14 (A): CA 51.770 51.770 51.062 0.709 RESID 14 (A): CB 24.271 24.271 22.625 1.646 RESID 14 (A): H 9.419 9.419 9.087 0.332 RESID 15 (V): N 116.316 116.316 123.351 -7.035 RESID 15 (V): HA 4.741 4.741 4.335 0.406 RESID 15 (V): C 175.375 175.375 176.061 -0.686 RESID 15 (V): CA 59.832 59.832 60.998 -1.166 RESID 15 (V): CB 35.541 35.541 33.322 2.219 RESID 15 (V): H 8.491 8.491 8.624 -0.133 RESID 16 (R): N 125.595 125.595 127.435 -1.840 RESID 16 (R): HA 4.733 4.733 4.247 0.486 RESID 16 (R): C 176.071 176.071 175.471 0.600 RESID 16 (R): CA 56.204 56.204 55.866 0.338 RESID 16 (R): CB 30.493 30.493 30.229 0.265 RESID 16 (R): H 8.812 8.812 8.597 0.215 RESID 17 (I): N 123.572 123.572 125.973 -2.401 RESID 17 (I): HA 4.395 4.395 4.261 0.134 RESID 17 (I): CA 56.591 56.591 57.629 -1.038 RESID 17 (I): CB 38.781 38.781 39.078 -0.297 RESID 17 (I): H 8.020 8.020 8.269 -0.249 RESID 18 (P): HA 4.391 4.391 4.482 -0.091 RESID 18 (P): C 177.860 177.860 176.696 1.164 RESID 18 (P): CA 62.868 62.868 62.709 0.159 RESID 18 (P): CB 32.836 32.836 32.072 0.764 RESID 19 (A): N 128.602 128.602 129.430 -0.828 RESID 19 (A): HA 3.938 3.938 4.017 -0.079 RESID 19 (A): C 180.059 180.059 179.184 0.875 RESID 19 (A): CA 55.875 55.875 55.137 0.738 RESID 19 (A): CB 18.300 18.300 18.222 0.078 RESID 19 (A): H 8.975 8.975 8.797 0.178 RESID 20 (T): N 108.352 108.352 115.641 -7.289 RESID 20 (T): HA 4.041 4.041 4.024 0.017 RESID 20 (T): C 177.381 177.381 176.100 1.281 RESID 20 (T): CA 64.688 64.688 66.660 -1.972 RESID 20 (T): CB 68.155 68.155 68.325 -0.170 RESID 20 (T): H 8.263 8.263 8.216 0.047 RESID 21 (L): N 121.199 121.199 120.761 0.438 RESID 21 (L): HA 4.226 4.226 4.256 -0.030 RESID 21 (L): C 178.002 178.002 178.187 -0.185 RESID 21 (L): CA 56.943 56.943 57.112 -0.169 RESID 21 (L): CB 41.032 41.032 41.182 -0.150 RESID 21 (L): H 7.040 7.040 7.765 -0.725 RESID 22 (M): N 117.150 117.150 118.596 -1.446 RESID 22 (M): HA 4.019 4.019 3.962 0.057 RESID 22 (M): C 178.951 178.951 178.854 0.097 RESID 22 (M): CA 57.881 57.881 59.850 -1.969 RESID 22 (M): CB 30.803 30.803 32.168 -1.365 RESID 22 (M): H 7.415 7.415 7.508 -0.093 RESID 23 (Q): N 116.690 116.690 117.483 -0.793 RESID 23 (Q): HA 4.160 4.160 4.151 0.009 RESID 23 (Q): C 179.589 179.589 177.989 1.600 RESID 23 (Q): CA 58.515 58.515 58.173 0.342 RESID 23 (Q): CB 28.288 28.288 28.467 -0.179 RESID 23 (Q): H 7.953 7.953 8.467 -0.514 RESID 24 (A): N 122.104 122.104 122.015 0.089 RESID 24 (A): HA 4.108 4.108 4.152 -0.044 RESID 24 (A): C 179.010 179.010 178.540 0.470 RESID 24 (A): CA 54.745 54.745 54.526 0.219 RESID 24 (A): CB 18.719 18.719 19.043 -0.324 RESID 24 (A): H 7.617 7.617 7.598 0.019 RESID 25 (L): N 115.630 115.630 115.209 0.421 RESID 25 (L): HA 4.306 4.306 4.379 -0.073 RESID 25 (L): C 175.862 175.862 176.891 -1.029 RESID 25 (L): CA 54.009 54.009 55.245 -1.236 RESID 25 (L): CB 43.617 43.617 42.625 0.992 RESID 25 (L): H 7.381 7.381 7.485 -0.104 RESID 26 (N): N 118.019 118.019 115.545 2.474 RESID 26 (N): HA 4.289 4.289 4.450 -0.161 RESID 26 (N): C 173.478 173.478 173.479 -0.001 RESID 26 (N): CA 54.193 54.193 53.953 0.241 RESID 26 (N): CB 37.358 37.358 37.737 -0.379 RESID 26 (N): H 7.966 7.966 7.844 0.122 RESID 27 (L): N 118.539 118.539 115.235 3.304 RESID 27 (L): HA 4.583 4.583 4.853 -0.270 RESID 27 (L): C 174.995 174.995 174.596 0.399 RESID 27 (L): CA 53.740 53.740 53.316 0.424 RESID 27 (L): CB 46.165 46.165 44.270 1.895 RESID 27 (L): H 8.023 8.023 7.971 0.052 RESID 28 (N): N 121.416 121.416 116.240 5.176 RESID 28 (N): HA 4.880 4.880 4.981 -0.101 RESID 28 (N): C 174.980 174.980 174.483 0.497 RESID 28 (N): CA 51.344 51.344 51.698 -0.354 RESID 28 (N): CB 42.553 42.553 41.847 0.706 RESID 28 (N): H 8.889 8.889 8.467 0.422 RESID 29 (I): N 120.022 120.022 120.245 -0.223 RESID 29 (I): HA 3.327 3.327 3.896 -0.569 RESID 29 (I): C 176.499 176.499 177.252 -0.753 RESID 29 (I): CA 63.244 63.244 62.281 0.963 RESID 29 (I): CB 36.266 36.266 37.692 -1.426 RESID 29 (I): H 8.396 8.396 8.484 -0.088 RESID 30 (D): N 121.326 121.326 123.712 -2.386 RESID 30 (D): HA 4.401 4.401 4.482 -0.081 RESID 30 (D): C 175.994 175.994 175.401 0.593 RESID 30 (D): CA 57.943 57.943 55.246 2.697 RESID 30 (D): CB 38.815 38.815 40.830 -2.015 RESID 30 (D): H 9.114 9.114 8.848 0.266 RESID 31 (D): N 121.764 121.764 117.987 3.777 RESID 31 (D): HA 4.693 4.693 4.609 0.084 RESID 31 (D): C 175.904 175.904 175.894 0.010 RESID 31 (D): CA 55.292 55.292 53.992 1.300 RESID 31 (D): CB 41.176 41.176 41.947 -0.771 RESID 31 (D): H 8.056 8.056 7.666 0.390 RESID 32 (E): N 120.895 120.895 115.028 5.867 RESID 32 (E): HA 4.696 4.696 4.719 -0.023 RESID 32 (E): C 176.717 176.717 174.651 2.066 RESID 32 (E): CA 56.409 56.409 55.023 1.385 RESID 32 (E): CB 31.304 31.304 33.114 -1.810 RESID 32 (E): H 8.683 8.683 8.680 0.003 RESID 33 (V): N 114.605 114.605 115.616 -1.011 RESID 33 (V): HA 5.006 5.006 4.754 0.252 RESID 33 (V): C 173.447 173.447 174.969 -1.522 RESID 33 (V): CA 58.428 58.428 59.606 -1.178 RESID 33 (V): CB 35.764 35.764 35.570 0.194 RESID 33 (V): H 8.423 8.423 8.367 0.056 RESID 34 (K): N 122.276 122.276 126.625 -4.349 RESID 34 (K): HA 4.767 4.767 4.519 0.248 RESID 34 (K): C 175.062 175.062 175.879 -0.817 RESID 34 (K): CA 54.652 54.652 55.297 -0.645 RESID 34 (K): CB 34.857 34.857 32.682 2.175 RESID 34 (K): H 8.989 8.989 8.038 0.951 RESID 35 (I): N 124.021 124.021 127.079 -3.058 RESID 35 (I): HA 5.054 5.054 4.472 0.582 RESID 35 (I): C 174.111 174.111 176.082 -1.971 RESID 35 (I): CA 60.238 60.238 60.979 -0.741 RESID 35 (I): CB 39.989 39.989 38.429 1.560 RESID 35 (I): H 8.717 8.717 8.373 0.344 RESID 36 (D): N 126.126 126.126 129.045 -2.919 RESID 36 (D): HA 5.054 5.054 4.837 0.217 RESID 36 (D): C 173.496 173.496 173.980 -0.484 RESID 36 (D): CA 52.243 52.243 53.318 -1.075 RESID 36 (D): CB 45.280 45.280 44.795 0.484 RESID 36 (D): H 8.948 8.948 8.610 0.338 RESID 37 (L): N 123.664 123.664 125.000 -1.336 RESID 37 (L): HA 5.201 5.201 4.990 0.211 RESID 37 (L): C 175.865 175.865 175.532 0.333 RESID 37 (L): CA 54.061 54.061 53.981 0.080 RESID 37 (L): CB 44.306 44.306 43.015 1.291 RESID 37 (L): H 8.629 8.629 8.406 0.223 RESID 38 (V): N 126.795 126.795 126.720 0.075 RESID 38 (V): HA 4.189 4.189 4.373 -0.184 RESID 38 (V): C 175.379 175.379 174.989 0.390 RESID 38 (V): CA 61.480 61.480 60.728 0.752 RESID 38 (V): CB 35.102 35.102 33.880 1.222 RESID 38 (V): H 8.772 8.772 9.085 -0.313 RESID 39 (D): N 127.355 127.355 128.800 -1.445 RESID 39 (D): HA 4.221 4.221 4.269 -0.048 RESID 39 (D): C 175.944 175.944 177.271 -1.327 RESID 39 (D): CA 55.224 55.224 54.638 0.586 RESID 39 (D): CB 40.006 40.006 40.688 -0.682 RESID 39 (D): H 9.154 9.154 9.073 0.081 RESID 40 (G): N 103.124 103.124 105.472 -2.348 RESID 40 (G): C 172.842 172.842 173.866 -1.024 RESID 40 (G): CA 46.062 46.062 45.655 0.407 RESID 40 (G): H 8.425 8.425 8.454 -0.029 RESID 41 (K): N 117.155 117.155 120.609 -3.454 RESID 41 (K): HA 4.745 4.745 4.676 0.069 RESID 41 (K): C 174.385 174.385 174.937 -0.552 RESID 41 (K): CA 54.490 54.490 54.186 0.304 RESID 41 (K): CB 35.244 35.244 34.399 0.845 RESID 41 (K): H 7.676 7.676 7.706 -0.030 RESID 42 (L): N 119.938 119.938 123.032 -3.094 RESID 42 (L): HA 5.066 5.066 4.983 0.083 RESID 42 (L): C 174.895 174.895 177.018 -2.123 RESID 42 (L): CA 53.560 53.560 53.717 -0.157 RESID 42 (L): CB 43.448 43.448 42.951 0.497 RESID 42 (L): H 8.585 8.585 8.581 0.004 RESID 43 (I): N 123.764 123.764 125.918 -2.154 RESID 43 (I): HA 4.925 4.925 4.236 0.689 RESID 43 (I): C 175.893 175.893 174.692 1.201 RESID 43 (I): CA 59.287 59.287 59.853 -0.566 RESID 43 (I): CB 39.178 39.178 36.921 2.257 RESID 43 (I): H 9.075 9.075 9.109 -0.034 RESID 44 (I): N 126.815 126.815 128.604 -1.789 RESID 44 (I): HA 4.956 4.956 4.391 0.565 RESID 44 (I): C 174.230 174.230 175.650 -1.420 RESID 44 (I): CA 60.218 60.218 58.915 1.303 RESID 44 (I): CB 39.161 39.161 37.473 1.688 RESID 44 (I): H 9.411 9.411 8.412 0.999 RESID 45 (E): N 126.742 126.742 130.216 -3.474 RESID 45 (E): HA 5.174 5.174 4.842 0.332 RESID 45 (E): CA 51.951 51.951 52.306 -0.355 RESID 45 (E): CB 33.866 33.866 31.846 2.020 RESID 45 (E): H 8.929 8.929 8.390 0.539 RESID 46 (P): HA 4.552 4.552 4.546 0.006 RESID 46 (P): C 175.856 175.856 175.911 -0.055 RESID 46 (P): CA 63.215 63.215 62.985 0.230 RESID 46 (P): CB 32.438 32.438 32.361 0.077 RESID 47 (V): N 123.846 123.846 123.782 0.064 RESID 47 (V): HA 4.017 4.017 4.404 -0.387 RESID 47 (V): C 175.776 175.776 173.794 1.982 RESID 47 (V): CA 62.656 62.656 59.678 2.978 RESID 47 (V): CB 32.271 32.271 35.449 -3.178 RESID 47 (V): H 7.893 7.893 8.931 -1.038 RESID 48 (R): N 126.674 126.674 126.997 -0.323 RESID 48 (R): HA 4.406 4.406 4.355 0.051 RESID 48 (R): C 175.887 175.887 175.185 0.702 RESID 48 (R): CA 55.520 55.520 56.050 -0.530 RESID 48 (R): CB 30.801 30.801 30.894 -0.093 RESID 48 (R): H 8.646 8.646 8.475 0.171 RESID 49 (K): N 124.176 124.176 120.866 3.310 RESID 49 (K): HA 4.359 4.359 4.491 -0.132 RESID 49 (K): C 175.579 175.579 175.135 0.444 RESID 49 (K): CA 56.170 56.170 55.500 0.670 RESID 49 (K): CB 33.218 33.218 33.931 -0.713 RESID 49 (K): H 8.563 8.563 8.214 0.349 N HA C CA CB H RESID -14 (K): -2.200 -0.221 0.341 0.628 1.162 -0.276 RESID -13 (V): -2.146 0.249 0.206 -0.980 0.526 0.216 RESID -12 (H): -3.425 ----- ----- -1.638 2.496 -0.480 RESID -7 (H): ----- -0.273 -0.348 1.177 -2.184 ----- RESID -6 (M): -3.538 -0.002 0.850 -0.794 0.787 -0.197 RESID -5 (S): -5.206 -0.213 -0.056 1.687 2.578 -0.274 RESID -4 (D): 0.392 0.188 -1.712 -3.238 0.418 0.712 RESID -3 (D): 1.504 0.133 -0.932 -1.880 -0.127 -0.339 RESID -2 (D): 2.357 -0.096 0.273 -1.098 -1.706 0.339 RESID -1 (D): 1.376 -0.214 -0.675 0.860 -0.196 0.283 RESID 0 (K): -4.029 -0.148 -0.349 -0.924 0.109 0.145 RESID 1 (G): -0.013 ----- -0.881 0.054 ----- 0.038 RESID 2 (I): 0.483 0.332 -0.012 -0.765 2.005 0.628 RESID 3 (H): -3.281 0.429 -0.112 -0.678 -0.022 0.175 RESID 4 (S): -3.419 -0.058 0.664 -1.330 -0.196 0.311 RESID 5 (S): -0.461 0.769 0.217 -1.025 1.374 0.454 RESID 6 (V): -4.991 0.177 0.155 -0.086 -0.650 -0.191 RESID 7 (K): -0.716 0.156 -0.192 0.273 1.852 0.034 RESID 8 (R): -0.490 -0.391 -1.315 0.356 -0.359 0.163 RESID 9 (W): 0.690 -0.064 0.432 -1.926 -1.256 -0.171 RESID 10 (G): -0.111 ----- -0.050 1.300 ----- 0.917 RESID 11 (N): 1.912 -0.151 1.008 0.271 -0.043 0.035 RESID 12 (S): -1.609 0.146 ----- 0.799 0.148 0.228 RESID 13 (P): ----- -0.071 1.359 -0.493 1.033 ----- RESID 14 (A): -4.145 0.327 -0.607 0.709 1.646 0.332 RESID 15 (V): -7.035 0.406 -0.686 -1.166 2.219 -0.133 RESID 16 (R): -1.840 0.486 0.600 0.338 0.265 0.215 RESID 17 (I): -2.401 0.134 ----- -1.038 -0.297 -0.249 RESID 18 (P): ----- -0.091 1.164 0.159 0.764 ----- RESID 19 (A): -0.828 -0.079 0.875 0.738 0.078 0.178 RESID 20 (T): -7.289 0.017 1.281 -1.972 -0.170 0.047 RESID 21 (L): 0.438 -0.030 -0.185 -0.169 -0.150 -0.725 RESID 22 (M): -1.446 0.057 0.097 -1.969 -1.365 -0.093 RESID 23 (Q): -0.793 0.009 1.600 0.342 -0.179 -0.514 RESID 24 (A): 0.089 -0.044 0.470 0.219 -0.324 0.019 RESID 25 (L): 0.421 -0.073 -1.029 -1.236 0.992 -0.104 RESID 26 (N): 2.474 -0.161 -0.001 0.241 -0.379 0.122 RESID 27 (L): 3.304 -0.270 0.399 0.424 1.895 0.052 RESID 28 (N): 5.176 -0.101 0.497 -0.354 0.706 0.422 RESID 29 (I): -0.223 -0.569 -0.753 0.963 -1.426 -0.088 RESID 30 (D): -2.386 -0.081 0.593 2.697 -2.015 0.266 RESID 31 (D): 3.777 0.084 0.010 1.300 -0.771 0.390 RESID 32 (E): 5.867 -0.023 2.066 1.385 -1.810 0.003 RESID 33 (V): -1.011 0.252 -1.522 -1.178 0.194 0.056 RESID 34 (K): -4.349 0.248 -0.817 -0.645 2.175 0.951 RESID 35 (I): -3.058 0.582 -1.971 -0.741 1.560 0.344 RESID 36 (D): -2.919 0.217 -0.484 -1.075 0.484 0.338 RESID 37 (L): -1.336 0.211 0.333 0.080 1.291 0.223 RESID 38 (V): 0.075 -0.184 0.390 0.752 1.222 -0.313 RESID 39 (D): -1.445 -0.048 -1.327 0.586 -0.682 0.081 RESID 40 (G): -2.348 ----- -1.024 0.407 ----- -0.029 RESID 41 (K): -3.454 0.069 -0.552 0.304 0.845 -0.030 RESID 42 (L): -3.094 0.083 -2.123 -0.157 0.497 0.004 RESID 43 (I): -2.154 0.689 1.201 -0.566 2.257 -0.034 RESID 44 (I): -1.789 0.565 -1.420 1.303 1.688 0.999 RESID 45 (E): -3.474 0.332 ----- -0.355 2.020 0.539 RESID 46 (P): ----- 0.006 -0.055 0.230 0.077 ----- RESID 47 (V): 0.064 -0.387 1.982 2.978 -3.178 -1.038 RESID 48 (R): -0.323 0.051 0.702 -0.530 -0.093 0.171 RESID 49 (K): 3.310 -0.132 0.444 0.670 -0.713 0.349 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 56 Average Difference: 1.090 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 63 Average Difference: -0.063 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 57 Average Difference: 0.020 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 61 Average Difference: 0.086 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 58 Average Difference: -0.278 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 56 Average Difference: -0.098 +/- 0.377 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.883 -0.276 RESID -15 (H): C 174.805 174.805 174.070 0.735 RESID -15 (H): CA 56.098 56.098 55.136 0.962 RESID -15 (H): CB 30.380 30.380 31.791 -1.411 RESID -14 (K): N 122.750 122.750 122.015 0.735 RESID -14 (K): HA 4.243 4.243 4.293 -0.050 RESID -14 (K): C 176.150 176.150 175.840 0.310 RESID -14 (K): CA 56.348 56.348 55.965 0.383 RESID -14 (K): CB 32.985 32.985 32.824 0.161 RESID -14 (K): H 8.354 8.354 8.483 -0.129 RESID -13 (V): N 121.546 121.546 123.803 -2.257 RESID -13 (V): HA 3.978 3.978 4.026 -0.048 RESID -13 (V): C 175.611 175.611 175.151 0.460 RESID -13 (V): CA 62.148 62.148 62.281 -0.133 RESID -13 (V): CB 32.815 32.815 32.332 0.483 RESID -13 (V): H 8.098 8.098 8.576 -0.478 RESID -12 (H): N 123.329 123.329 119.617 3.712 RESID -12 (H): CA 55.526 55.526 56.492 -0.966 RESID -12 (H): CB 30.440 30.440 29.212 1.228 RESID -12 (H): H 8.438 8.438 8.283 0.155 RESID -7 (H): HA 4.606 4.606 4.955 -0.349 RESID -7 (H): C 174.714 174.714 173.721 0.993 RESID -7 (H): CA 55.981 55.981 55.223 0.758 RESID -7 (H): CB 29.905 29.905 31.491 -1.586 RESID -6 (M): N 122.431 122.431 121.953 0.478 RESID -6 (M): HA 4.453 4.453 4.590 -0.137 RESID -6 (M): C 176.091 176.091 176.517 -0.426 RESID -6 (M): CA 55.658 55.658 55.939 -0.281 RESID -6 (M): CB 32.952 32.952 33.561 -0.609 RESID -6 (M): H 8.520 8.520 8.730 -0.210 RESID -5 (S): N 116.616 116.616 115.058 1.558 RESID -5 (S): HA 4.444 4.444 4.770 -0.326 RESID -5 (S): C 174.462 174.462 174.289 0.173 RESID -5 (S): CA 58.379 58.379 57.898 0.481 RESID -5 (S): CB 63.989 63.989 61.554 2.435 RESID -5 (S): H 8.410 8.410 8.033 0.377 RESID -4 (D): N 122.320 122.320 123.280 -0.960 RESID -4 (D): HA 4.602 4.602 4.620 -0.018 RESID -4 (D): C 176.198 176.198 176.682 -0.484 RESID -4 (D): CA 54.780 54.780 56.646 -1.866 RESID -4 (D): CB 41.117 41.117 41.716 -0.599 RESID -4 (D): H 8.429 8.429 8.160 0.269 RESID -3 (D): N 119.793 119.793 117.259 2.534 RESID -3 (D): HA 4.564 4.564 4.640 -0.076 RESID -3 (D): C 176.246 176.246 177.183 -0.937 RESID -3 (D): CA 54.729 54.729 55.202 -0.473 RESID -3 (D): CB 41.194 41.194 41.984 -0.790 RESID -3 (D): H 8.206 8.206 8.398 -0.192 RESID -2 (D): N 120.270 120.270 120.111 0.159 RESID -2 (D): HA 4.567 4.567 4.414 0.153 RESID -2 (D): C 176.053 176.053 176.240 -0.187 RESID -2 (D): CA 54.738 54.738 56.489 -1.750 RESID -2 (D): CB 41.244 41.244 41.075 0.169 RESID -2 (D): H 8.170 8.170 8.622 -0.452 RESID -1 (D): N 120.279 120.279 116.373 3.906 RESID -1 (D): HA 4.590 4.590 4.672 -0.082 RESID -1 (D): C 176.306 176.306 175.346 0.960 RESID -1 (D): CA 54.415 54.415 52.523 1.892 RESID -1 (D): CB 41.104 41.104 42.349 -1.245 RESID -1 (D): H 8.225 8.225 7.817 0.408 RESID 0 (K): N 121.408 121.408 117.065 4.343 RESID 0 (K): HA 4.385 4.385 3.957 0.428 RESID 0 (K): C 177.017 177.017 177.178 -0.161 RESID 0 (K): CA 56.097 56.097 56.673 -0.576 RESID 0 (K): CB 32.969 32.969 31.202 1.767 RESID 0 (K): H 8.251 8.251 8.573 -0.322 RESID 1 (G): N 109.054 109.054 107.920 1.134 RESID 1 (G): C 173.630 173.630 174.852 -1.222 RESID 1 (G): CA 45.285 45.285 46.201 -0.916 RESID 1 (G): H 8.370 8.370 8.428 -0.058 RESID 2 (I): N 120.862 120.862 121.411 -0.549 RESID 2 (I): HA 4.297 4.297 4.279 0.018 RESID 2 (I): C 175.993 175.993 174.771 1.222 RESID 2 (I): CA 60.832 60.832 60.776 0.056 RESID 2 (I): CB 39.733 39.733 39.083 0.650 RESID 2 (I): H 8.579 8.579 7.696 0.883 RESID 3 (H): N 124.483 124.483 125.082 -0.599 RESID 3 (H): HA 5.234 5.234 4.854 0.380 RESID 3 (H): C 174.751 174.751 174.781 -0.030 RESID 3 (H): CA 55.285 55.285 55.510 -0.225 RESID 3 (H): CB 30.076 30.076 29.556 0.520 RESID 3 (H): H 8.920 8.920 8.519 0.401 RESID 4 (S): N 117.417 117.417 121.369 -3.952 RESID 4 (S): HA 4.712 4.712 4.663 0.049 RESID 4 (S): C 174.112 174.112 173.375 0.737 RESID 4 (S): CA 56.102 56.102 57.763 -1.661 RESID 4 (S): CB 64.679 64.679 64.800 -0.121 RESID 4 (S): H 8.925 8.925 8.735 0.190 RESID 5 (S): N 114.372 114.372 115.301 -0.929 RESID 5 (S): HA 5.390 5.390 4.640 0.750 RESID 5 (S): C 173.075 173.075 172.590 0.485 RESID 5 (S): CA 57.153 57.153 58.093 -0.940 RESID 5 (S): CB 65.752 65.752 64.573 1.179 RESID 5 (S): H 8.623 8.623 8.311 0.312 RESID 6 (V): N 121.311 121.311 120.982 0.329 RESID 6 (V): HA 4.169 4.169 4.753 -0.584 RESID 6 (V): C 175.872 175.872 176.003 -0.131 RESID 6 (V): CA 62.746 62.746 61.284 1.462 RESID 6 (V): CB 31.497 31.497 32.968 -1.471 RESID 6 (V): H 8.384 8.384 8.501 -0.117 RESID 7 (K): N 128.341 128.341 128.560 -0.219 RESID 7 (K): HA 4.965 4.965 4.822 0.143 RESID 7 (K): C 174.655 174.655 174.749 -0.094 RESID 7 (K): CA 53.609 53.609 54.045 -0.436 RESID 7 (K): CB 36.574 36.574 35.762 0.812 RESID 7 (K): H 9.042 9.042 8.834 0.208 RESID 8 (R): N 120.527 120.527 121.191 -0.664 RESID 8 (R): HA 4.364 4.364 4.703 -0.339 RESID 8 (R): C 174.148 174.148 175.401 -1.253 RESID 8 (R): CA 56.176 56.176 56.099 0.077 RESID 8 (R): CB 31.506 31.506 31.489 0.017 RESID 8 (R): H 8.791 8.791 8.592 0.199 RESID 9 (W): N 131.164 131.164 130.284 0.880 RESID 9 (W): HA 4.652 4.652 4.731 -0.079 RESID 9 (W): C 176.351 176.351 175.788 0.563 RESID 9 (W): CA 53.037 53.037 54.943 -1.906 RESID 9 (W): CB 28.066 28.066 29.638 -1.572 RESID 9 (W): H 8.994 8.994 9.142 -0.148 RESID 10 (G): N 117.757 117.757 117.913 -0.156 RESID 10 (G): C 173.798 173.798 173.907 -0.109 RESID 10 (G): CA 47.324 47.324 46.410 0.914 RESID 10 (G): H 9.134 9.134 8.304 0.830 RESID 11 (N): N 125.396 125.396 122.136 3.260 RESID 11 (N): HA 4.769 4.769 4.824 -0.055 RESID 11 (N): C 175.190 175.190 174.599 0.591 RESID 11 (N): CA 52.742 52.742 52.924 -0.182 RESID 11 (N): CB 39.310 39.310 38.348 0.962 RESID 11 (N): H 8.667 8.667 8.645 0.022 RESID 12 (S): N 115.939 115.939 117.741 -1.802 RESID 12 (S): HA 5.038 5.038 4.941 0.097 RESID 12 (S): CA 56.293 56.293 55.464 0.829 RESID 12 (S): CB 65.254 65.254 64.127 1.127 RESID 12 (S): H 7.798 7.798 7.731 0.067 RESID 13 (P): HA 4.863 4.863 4.762 0.101 RESID 13 (P): C 177.322 177.322 175.990 1.332 RESID 13 (P): CA 62.129 62.129 62.678 -0.549 RESID 13 (P): CB 32.618 32.618 31.786 0.832 RESID 14 (A): N 125.096 125.096 129.502 -4.406 RESID 14 (A): HA 5.289 5.289 4.892 0.397 RESID 14 (A): C 174.888 174.888 175.494 -0.606 RESID 14 (A): CA 51.770 51.770 50.984 0.786 RESID 14 (A): CB 24.271 24.271 22.423 1.848 RESID 14 (A): H 9.419 9.419 9.236 0.183 RESID 15 (V): N 116.316 116.316 122.997 -6.681 RESID 15 (V): HA 4.741 4.741 4.590 0.151 RESID 15 (V): C 175.375 175.375 176.330 -0.955 RESID 15 (V): CA 59.832 59.832 61.207 -1.375 RESID 15 (V): CB 35.541 35.541 32.858 2.683 RESID 15 (V): H 8.491 8.491 8.622 -0.131 RESID 16 (R): N 125.595 125.595 128.162 -2.567 RESID 16 (R): HA 4.733 4.733 4.339 0.394 RESID 16 (R): C 176.071 176.071 175.772 0.299 RESID 16 (R): CA 56.204 56.204 55.578 0.626 RESID 16 (R): CB 30.493 30.493 29.942 0.551 RESID 16 (R): H 8.812 8.812 8.354 0.458 RESID 17 (I): N 123.572 123.572 126.896 -3.324 RESID 17 (I): HA 4.395 4.395 4.316 0.079 RESID 17 (I): CA 56.591 56.591 57.013 -0.422 RESID 17 (I): CB 38.781 38.781 37.173 1.608 RESID 17 (I): H 8.020 8.020 8.164 -0.144 RESID 18 (P): HA 4.391 4.391 4.425 -0.034 RESID 18 (P): C 177.860 177.860 177.473 0.387 RESID 18 (P): CA 62.868 62.868 62.666 0.202 RESID 18 (P): CB 32.836 32.836 32.243 0.592 RESID 19 (A): N 128.602 128.602 128.175 0.427 RESID 19 (A): HA 3.938 3.938 4.024 -0.086 RESID 19 (A): C 180.059 180.059 179.592 0.467 RESID 19 (A): CA 55.875 55.875 55.037 0.838 RESID 19 (A): CB 18.300 18.300 18.150 0.150 RESID 19 (A): H 8.975 8.975 8.752 0.223 RESID 20 (T): N 108.352 108.352 115.251 -6.899 RESID 20 (T): HA 4.041 4.041 4.182 -0.141 RESID 20 (T): C 177.381 177.381 176.486 0.895 RESID 20 (T): CA 64.688 64.688 66.153 -1.465 RESID 20 (T): CB 68.155 68.155 68.332 -0.177 RESID 20 (T): H 8.263 8.263 8.321 -0.058 RESID 21 (L): N 121.199 121.199 121.757 -0.558 RESID 21 (L): HA 4.226 4.226 4.239 -0.013 RESID 21 (L): C 178.002 178.002 178.774 -0.772 RESID 21 (L): CA 56.943 56.943 57.218 -0.275 RESID 21 (L): CB 41.032 41.032 41.134 -0.102 RESID 21 (L): H 7.040 7.040 7.768 -0.728 RESID 22 (M): N 117.150 117.150 118.366 -1.216 RESID 22 (M): HA 4.019 4.019 3.958 0.061 RESID 22 (M): C 178.951 178.951 178.831 0.120 RESID 22 (M): CA 57.881 57.881 58.475 -0.594 RESID 22 (M): CB 30.803 30.803 31.182 -0.379 RESID 22 (M): H 7.415 7.415 7.979 -0.564 RESID 23 (Q): N 116.690 116.690 117.411 -0.721 RESID 23 (Q): HA 4.160 4.160 4.135 0.025 RESID 23 (Q): C 179.589 179.589 178.297 1.292 RESID 23 (Q): CA 58.515 58.515 58.342 0.173 RESID 23 (Q): CB 28.288 28.288 28.481 -0.193 RESID 23 (Q): H 7.953 7.953 8.221 -0.268 RESID 24 (A): N 122.104 122.104 121.063 1.041 RESID 24 (A): HA 4.108 4.108 4.211 -0.103 RESID 24 (A): C 179.010 179.010 178.583 0.427 RESID 24 (A): CA 54.745 54.745 54.353 0.392 RESID 24 (A): CB 18.719 18.719 19.084 -0.365 RESID 24 (A): H 7.617 7.617 7.587 0.030 RESID 25 (L): N 115.630 115.630 116.952 -1.322 RESID 25 (L): HA 4.306 4.306 4.420 -0.114 RESID 25 (L): C 175.862 175.862 176.212 -0.350 RESID 25 (L): CA 54.009 54.009 54.409 -0.400 RESID 25 (L): CB 43.617 43.617 42.616 1.001 RESID 25 (L): H 7.381 7.381 7.884 -0.503 RESID 26 (N): N 118.019 118.019 117.532 0.487 RESID 26 (N): HA 4.289 4.289 4.447 -0.158 RESID 26 (N): C 173.478 173.478 173.938 -0.460 RESID 26 (N): CA 54.193 54.193 54.020 0.173 RESID 26 (N): CB 37.358 37.358 36.846 0.512 RESID 26 (N): H 7.966 7.966 7.652 0.314 RESID 27 (L): N 118.539 118.539 113.876 4.663 RESID 27 (L): HA 4.583 4.583 4.901 -0.318 RESID 27 (L): C 174.995 174.995 174.695 0.300 RESID 27 (L): CA 53.740 53.740 53.403 0.337 RESID 27 (L): CB 46.165 46.165 44.981 1.184 RESID 27 (L): H 8.023 8.023 8.180 -0.157 RESID 28 (N): N 121.416 121.416 115.563 5.853 RESID 28 (N): HA 4.880 4.880 4.917 -0.037 RESID 28 (N): C 174.980 174.980 174.049 0.931 RESID 28 (N): CA 51.344 51.344 52.222 -0.878 RESID 28 (N): CB 42.553 42.553 41.807 0.746 RESID 28 (N): H 8.889 8.889 8.288 0.601 RESID 29 (I): N 120.022 120.022 121.173 -1.151 RESID 29 (I): HA 3.327 3.327 4.129 -0.802 RESID 29 (I): C 176.499 176.499 176.711 -0.212 RESID 29 (I): CA 63.244 63.244 62.302 0.942 RESID 29 (I): CB 36.266 36.266 37.250 -0.984 RESID 29 (I): H 8.396 8.396 8.332 0.064 RESID 30 (D): N 121.326 121.326 124.271 -2.945 RESID 30 (D): HA 4.401 4.401 4.356 0.045 RESID 30 (D): C 175.994 175.994 174.742 1.252 RESID 30 (D): CA 57.943 57.943 54.817 3.126 RESID 30 (D): CB 38.815 38.815 40.555 -1.740 RESID 30 (D): H 9.114 9.114 8.599 0.515 RESID 31 (D): N 121.764 121.764 119.440 2.324 RESID 31 (D): HA 4.693 4.693 4.781 -0.088 RESID 31 (D): C 175.904 175.904 174.921 0.983 RESID 31 (D): CA 55.292 55.292 53.675 1.617 RESID 31 (D): CB 41.176 41.176 43.062 -1.886 RESID 31 (D): H 8.056 8.056 8.060 -0.004 RESID 32 (E): N 120.895 120.895 124.501 -3.606 RESID 32 (E): HA 4.696 4.696 4.367 0.329 RESID 32 (E): C 176.717 176.717 174.804 1.913 RESID 32 (E): CA 56.409 56.409 56.706 -0.297 RESID 32 (E): CB 31.304 31.304 30.447 0.857 RESID 32 (E): H 8.683 8.683 8.478 0.205 RESID 33 (V): N 114.605 114.605 119.224 -4.619 RESID 33 (V): HA 5.006 5.006 4.358 0.648 RESID 33 (V): C 173.447 173.447 174.664 -1.217 RESID 33 (V): CA 58.428 58.428 59.615 -1.187 RESID 33 (V): CB 35.764 35.764 35.367 0.397 RESID 33 (V): H 8.423 8.423 8.143 0.280 RESID 34 (K): N 122.276 122.276 123.129 -0.853 RESID 34 (K): HA 4.767 4.767 4.632 0.135 RESID 34 (K): C 175.062 175.062 175.466 -0.404 RESID 34 (K): CA 54.652 54.652 55.306 -0.654 RESID 34 (K): CB 34.857 34.857 33.990 0.867 RESID 34 (K): H 8.989 8.989 8.485 0.504 RESID 35 (I): N 124.021 124.021 125.020 -0.999 RESID 35 (I): HA 5.054 5.054 4.735 0.319 RESID 35 (I): C 174.111 174.111 175.183 -1.072 RESID 35 (I): CA 60.238 60.238 58.661 1.577 RESID 35 (I): CB 39.989 39.989 36.862 3.127 RESID 35 (I): H 8.717 8.717 8.623 0.094 RESID 36 (D): N 126.126 126.126 128.241 -2.115 RESID 36 (D): HA 5.054 5.054 4.941 0.113 RESID 36 (D): C 173.496 173.496 174.549 -1.053 RESID 36 (D): CA 52.243 52.243 53.011 -0.768 RESID 36 (D): CB 45.280 45.280 43.599 1.681 RESID 36 (D): H 8.948 8.948 8.856 0.092 RESID 37 (L): N 123.664 123.664 125.129 -1.465 RESID 37 (L): HA 5.201 5.201 5.128 0.073 RESID 37 (L): C 175.865 175.865 175.507 0.358 RESID 37 (L): CA 54.061 54.061 53.918 0.143 RESID 37 (L): CB 44.306 44.306 42.681 1.625 RESID 37 (L): H 8.629 8.629 8.550 0.079 RESID 38 (V): N 126.795 126.795 126.575 0.220 RESID 38 (V): HA 4.189 4.189 4.321 -0.132 RESID 38 (V): C 175.379 175.379 175.246 0.133 RESID 38 (V): CA 61.480 61.480 61.777 -0.297 RESID 38 (V): CB 35.102 35.102 35.517 -0.415 RESID 38 (V): H 8.772 8.772 8.470 0.302 RESID 39 (D): N 127.355 127.355 126.939 0.416 RESID 39 (D): HA 4.221 4.221 4.306 -0.085 RESID 39 (D): C 175.944 175.944 176.363 -0.419 RESID 39 (D): CA 55.224 55.224 55.597 -0.373 RESID 39 (D): CB 40.006 40.006 39.903 0.103 RESID 39 (D): H 9.154 9.154 9.220 -0.066 RESID 40 (G): N 103.124 103.124 102.629 0.495 RESID 40 (G): C 172.842 172.842 173.362 -0.520 RESID 40 (G): CA 46.062 46.062 45.151 0.911 RESID 40 (G): H 8.425 8.425 8.433 -0.008 RESID 41 (K): N 117.155 117.155 118.727 -1.572 RESID 41 (K): HA 4.745 4.745 4.670 0.075 RESID 41 (K): C 174.385 174.385 174.693 -0.308 RESID 41 (K): CA 54.490 54.490 53.908 0.582 RESID 41 (K): CB 35.244 35.244 35.245 -0.001 RESID 41 (K): H 7.676 7.676 8.062 -0.386 RESID 42 (L): N 119.938 119.938 122.160 -2.222 RESID 42 (L): HA 5.066 5.066 4.479 0.587 RESID 42 (L): C 174.895 174.895 176.397 -1.502 RESID 42 (L): CA 53.560 53.560 54.341 -0.781 RESID 42 (L): CB 43.448 43.448 42.480 0.968 RESID 42 (L): H 8.585 8.585 8.544 0.041 RESID 43 (I): N 123.764 123.764 126.185 -2.421 RESID 43 (I): HA 4.925 4.925 4.368 0.557 RESID 43 (I): C 175.893 175.893 174.495 1.398 RESID 43 (I): CA 59.287 59.287 59.481 -0.194 RESID 43 (I): CB 39.178 39.178 38.417 0.761 RESID 43 (I): H 9.075 9.075 8.959 0.116 RESID 44 (I): N 126.815 126.815 128.437 -1.622 RESID 44 (I): HA 4.956 4.956 5.031 -0.075 RESID 44 (I): C 174.230 174.230 175.866 -1.636 RESID 44 (I): CA 60.218 60.218 60.196 0.022 RESID 44 (I): CB 39.161 39.161 40.381 -1.220 RESID 44 (I): H 9.411 9.411 8.647 0.764 RESID 45 (E): N 126.742 126.742 127.394 -0.652 RESID 45 (E): HA 5.174 5.174 4.916 0.258 RESID 45 (E): CA 51.951 51.951 52.761 -0.810 RESID 45 (E): CB 33.866 33.866 32.112 1.754 RESID 45 (E): H 8.929 8.929 8.364 0.565 RESID 46 (P): HA 4.552 4.552 4.543 0.009 RESID 46 (P): C 175.856 175.856 176.002 -0.146 RESID 46 (P): CA 63.215 63.215 62.387 0.828 RESID 46 (P): CB 32.438 32.438 32.690 -0.251 RESID 47 (V): N 123.846 123.846 120.367 3.479 RESID 47 (V): HA 4.017 4.017 4.228 -0.211 RESID 47 (V): C 175.776 175.776 175.507 0.269 RESID 47 (V): CA 62.656 62.656 61.184 1.472 RESID 47 (V): CB 32.271 32.271 32.834 -0.563 RESID 47 (V): H 7.893 7.893 8.089 -0.196 RESID 48 (R): N 126.674 126.674 128.640 -1.966 RESID 48 (R): HA 4.406 4.406 4.350 0.056 RESID 48 (R): C 175.887 175.887 175.967 -0.080 RESID 48 (R): CA 55.520 55.520 56.491 -0.971 RESID 48 (R): CB 30.801 30.801 30.744 0.057 RESID 48 (R): H 8.646 8.646 8.772 -0.126 RESID 49 (K): N 124.176 124.176 126.002 -1.826 RESID 49 (K): HA 4.359 4.359 4.436 -0.077 RESID 49 (K): C 175.579 175.579 175.943 -0.364 RESID 49 (K): CA 56.170 56.170 55.977 0.192 RESID 49 (K): CB 33.218 33.218 31.163 2.055 RESID 49 (K): H 8.563 8.563 8.522 0.041 N HA C CA CB H RESID -14 (K): 0.735 -0.050 0.310 0.383 0.161 -0.129 RESID -13 (V): -2.257 -0.048 0.460 -0.133 0.483 -0.478 RESID -12 (H): 3.712 ----- ----- -0.966 1.228 0.155 RESID -7 (H): ----- -0.349 0.993 0.758 -1.586 ----- RESID -6 (M): 0.478 -0.137 -0.426 -0.281 -0.609 -0.210 RESID -5 (S): 1.558 -0.326 0.173 0.481 2.435 0.377 RESID -4 (D): -0.960 -0.018 -0.484 -1.866 -0.599 0.269 RESID -3 (D): 2.534 -0.076 -0.937 -0.473 -0.790 -0.192 RESID -2 (D): 0.159 0.153 -0.187 -1.750 0.169 -0.452 RESID -1 (D): 3.906 -0.082 0.960 1.892 -1.245 0.408 RESID 0 (K): 4.343 0.428 -0.161 -0.576 1.767 -0.322 RESID 1 (G): 1.134 ----- -1.222 -0.916 ----- -0.058 RESID 2 (I): -0.549 0.018 1.222 0.056 0.650 0.883 RESID 3 (H): -0.599 0.380 -0.030 -0.225 0.520 0.401 RESID 4 (S): -3.952 0.049 0.737 -1.661 -0.121 0.190 RESID 5 (S): -0.929 0.750 0.485 -0.940 1.179 0.312 RESID 6 (V): 0.329 -0.584 -0.131 1.462 -1.471 -0.117 RESID 7 (K): -0.219 0.143 -0.094 -0.436 0.812 0.208 RESID 8 (R): -0.664 -0.339 -1.253 0.077 0.017 0.199 RESID 9 (W): 0.880 -0.079 0.563 -1.906 -1.572 -0.148 RESID 10 (G): -0.156 ----- -0.109 0.914 ----- 0.830 RESID 11 (N): 3.260 -0.055 0.591 -0.182 0.962 0.022 RESID 12 (S): -1.802 0.097 ----- 0.829 1.127 0.067 RESID 13 (P): ----- 0.101 1.332 -0.549 0.832 ----- RESID 14 (A): -4.406 0.397 -0.606 0.786 1.848 0.183 RESID 15 (V): -6.681 0.151 -0.955 -1.375 2.683 -0.131 RESID 16 (R): -2.567 0.394 0.299 0.626 0.551 0.458 RESID 17 (I): -3.324 0.079 ----- -0.422 1.608 -0.144 RESID 18 (P): ----- -0.034 0.387 0.202 0.592 ----- RESID 19 (A): 0.427 -0.086 0.467 0.838 0.150 0.223 RESID 20 (T): -6.899 -0.141 0.895 -1.465 -0.177 -0.058 RESID 21 (L): -0.558 -0.013 -0.772 -0.275 -0.102 -0.728 RESID 22 (M): -1.216 0.061 0.120 -0.594 -0.379 -0.564 RESID 23 (Q): -0.721 0.025 1.292 0.173 -0.193 -0.268 RESID 24 (A): 1.041 -0.103 0.427 0.392 -0.365 0.030 RESID 25 (L): -1.322 -0.114 -0.350 -0.400 1.001 -0.503 RESID 26 (N): 0.487 -0.158 -0.460 0.173 0.512 0.314 RESID 27 (L): 4.663 -0.318 0.300 0.337 1.184 -0.157 RESID 28 (N): 5.853 -0.037 0.931 -0.878 0.746 0.601 RESID 29 (I): -1.151 -0.802 -0.212 0.942 -0.984 0.064 RESID 30 (D): -2.945 0.045 1.252 3.126 -1.740 0.515 RESID 31 (D): 2.324 -0.088 0.983 1.617 -1.886 -0.004 RESID 32 (E): -3.606 0.329 1.913 -0.297 0.857 0.205 RESID 33 (V): -4.619 0.648 -1.217 -1.187 0.397 0.280 RESID 34 (K): -0.853 0.135 -0.404 -0.654 0.867 0.504 RESID 35 (I): -0.999 0.319 -1.072 1.577 3.127 0.094 RESID 36 (D): -2.115 0.113 -1.053 -0.768 1.681 0.092 RESID 37 (L): -1.465 0.073 0.358 0.143 1.625 0.079 RESID 38 (V): 0.220 -0.132 0.133 -0.297 -0.415 0.302 RESID 39 (D): 0.416 -0.085 -0.419 -0.373 0.103 -0.066 RESID 40 (G): 0.495 ----- -0.520 0.911 ----- -0.008 RESID 41 (K): -1.572 0.075 -0.308 0.582 -0.001 -0.386 RESID 42 (L): -2.222 0.587 -1.502 -0.781 0.968 0.041 RESID 43 (I): -2.421 0.557 1.398 -0.194 0.761 0.116 RESID 44 (I): -1.622 -0.075 -1.636 0.022 -1.220 0.764 RESID 45 (E): -0.652 0.258 ----- -0.810 1.754 0.565 RESID 46 (P): ----- 0.009 -0.146 0.828 -0.251 ----- RESID 47 (V): 3.479 -0.211 0.269 1.472 -0.563 -0.196 RESID 48 (R): -1.966 0.056 -0.080 -0.971 0.057 -0.126 RESID 49 (K): -1.826 -0.077 -0.364 0.192 2.055 0.041 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 56 Average Difference: 0.489 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 63 Average Difference: -0.042 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 57 Average Difference: -0.050 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 61 Average Difference: 0.030 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 58 Average Difference: -0.341 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 56 Average Difference: -0.078 +/- 0.343 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.641 -0.034 RESID -15 (H): C 174.805 174.805 174.725 0.080 RESID -15 (H): CA 56.098 56.098 56.394 -0.296 RESID -15 (H): CB 30.380 30.380 30.970 -0.590 RESID -14 (K): N 122.750 122.750 121.326 1.424 RESID -14 (K): HA 4.243 4.243 3.560 0.683 RESID -14 (K): C 176.150 176.150 175.863 0.287 RESID -14 (K): CA 56.348 56.348 55.299 1.049 RESID -14 (K): CB 32.985 32.985 30.776 2.209 RESID -14 (K): H 8.354 8.354 7.734 0.620 RESID -13 (V): N 121.546 121.546 116.597 4.949 RESID -13 (V): HA 3.978 3.978 4.195 -0.217 RESID -13 (V): C 175.611 175.611 176.336 -0.725 RESID -13 (V): CA 62.148 62.148 61.685 0.463 RESID -13 (V): CB 32.815 32.815 32.561 0.254 RESID -13 (V): H 8.098 8.098 7.566 0.532 RESID -12 (H): N 123.329 123.329 118.529 4.800 RESID -12 (H): CA 55.526 55.526 54.499 1.027 RESID -12 (H): CB 30.440 30.440 27.082 3.358 RESID -12 (H): H 8.438 8.438 7.594 0.844 RESID -7 (H): HA 4.606 4.606 4.449 0.157 RESID -7 (H): C 174.714 174.714 174.061 0.653 RESID -7 (H): CA 55.981 55.981 55.166 0.814 RESID -7 (H): CB 29.905 29.905 31.236 -1.331 RESID -6 (M): N 122.431 122.431 119.771 2.660 RESID -6 (M): HA 4.453 4.453 4.465 -0.012 RESID -6 (M): C 176.091 176.091 175.296 0.795 RESID -6 (M): CA 55.658 55.658 55.866 -0.208 RESID -6 (M): CB 32.952 32.952 31.666 1.286 RESID -6 (M): H 8.520 8.520 7.869 0.651 RESID -5 (S): N 116.616 116.616 120.277 -3.661 RESID -5 (S): HA 4.444 4.444 4.513 -0.069 RESID -5 (S): C 174.462 174.462 175.397 -0.935 RESID -5 (S): CA 58.379 58.379 59.576 -1.197 RESID -5 (S): CB 63.989 63.989 65.041 -1.052 RESID -5 (S): H 8.410 8.410 8.177 0.233 RESID -4 (D): N 122.320 122.320 122.730 -0.410 RESID -4 (D): HA 4.602 4.602 4.854 -0.252 RESID -4 (D): C 176.198 176.198 177.413 -1.215 RESID -4 (D): CA 54.780 54.780 54.944 -0.164 RESID -4 (D): CB 41.117 41.117 41.151 -0.035 RESID -4 (D): H 8.429 8.429 8.544 -0.115 RESID -3 (D): N 119.793 119.793 119.066 0.727 RESID -3 (D): HA 4.564 4.564 4.333 0.231 RESID -3 (D): C 176.246 176.246 177.182 -0.936 RESID -3 (D): CA 54.729 54.729 56.949 -2.220 RESID -3 (D): CB 41.194 41.194 41.048 0.146 RESID -3 (D): H 8.206 8.206 8.606 -0.400 RESID -2 (D): N 120.270 120.270 117.269 3.001 RESID -2 (D): HA 4.567 4.567 4.645 -0.078 RESID -2 (D): C 176.053 176.053 175.839 0.214 RESID -2 (D): CA 54.738 54.738 55.051 -0.313 RESID -2 (D): CB 41.244 41.244 42.488 -1.244 RESID -2 (D): H 8.170 8.170 7.973 0.197 RESID -1 (D): N 120.279 120.279 119.548 0.731 RESID -1 (D): HA 4.590 4.590 4.804 -0.214 RESID -1 (D): C 176.306 176.306 175.147 1.159 RESID -1 (D): CA 54.415 54.415 53.329 1.086 RESID -1 (D): CB 41.104 41.104 43.142 -2.038 RESID -1 (D): H 8.225 8.225 7.828 0.397 RESID 0 (K): N 121.408 121.408 123.744 -2.336 RESID 0 (K): HA 4.385 4.385 4.532 -0.147 RESID 0 (K): C 177.017 177.017 175.808 1.209 RESID 0 (K): CA 56.097 56.097 55.387 0.710 RESID 0 (K): CB 32.969 32.969 32.065 0.904 RESID 0 (K): H 8.251 8.251 8.675 -0.424 RESID 1 (G): N 109.054 109.054 108.462 0.592 RESID 1 (G): C 173.630 173.630 173.939 -0.309 RESID 1 (G): CA 45.285 45.285 44.666 0.619 RESID 1 (G): H 8.370 8.370 8.360 0.010 RESID 2 (I): N 120.862 120.862 123.743 -2.881 RESID 2 (I): HA 4.297 4.297 4.044 0.253 RESID 2 (I): C 175.993 175.993 176.054 -0.061 RESID 2 (I): CA 60.832 60.832 61.723 -0.891 RESID 2 (I): CB 39.733 39.733 38.491 1.242 RESID 2 (I): H 8.579 8.579 8.168 0.411 RESID 3 (H): N 124.483 124.483 124.366 0.117 RESID 3 (H): HA 5.234 5.234 4.922 0.312 RESID 3 (H): C 174.751 174.751 174.303 0.448 RESID 3 (H): CA 55.285 55.285 55.514 -0.229 RESID 3 (H): CB 30.076 30.076 30.542 -0.466 RESID 3 (H): H 8.920 8.920 8.529 0.391 RESID 4 (S): N 117.417 117.417 118.199 -0.782 RESID 4 (S): HA 4.712 4.712 4.711 0.001 RESID 4 (S): C 174.112 174.112 173.156 0.956 RESID 4 (S): CA 56.102 56.102 57.100 -0.998 RESID 4 (S): CB 64.679 64.679 65.000 -0.321 RESID 4 (S): H 8.925 8.925 8.756 0.169 RESID 5 (S): N 114.372 114.372 116.821 -2.449 RESID 5 (S): HA 5.390 5.390 4.659 0.731 RESID 5 (S): C 173.075 173.075 173.548 -0.473 RESID 5 (S): CA 57.153 57.153 58.093 -0.940 RESID 5 (S): CB 65.752 65.752 65.026 0.726 RESID 5 (S): H 8.623 8.623 8.261 0.362 RESID 6 (V): N 121.311 121.311 122.439 -1.128 RESID 6 (V): HA 4.169 4.169 4.123 0.046 RESID 6 (V): C 175.872 175.872 176.272 -0.400 RESID 6 (V): CA 62.746 62.746 62.704 0.042 RESID 6 (V): CB 31.497 31.497 31.175 0.322 RESID 6 (V): H 8.384 8.384 8.614 -0.230 RESID 7 (K): N 128.341 128.341 129.412 -1.071 RESID 7 (K): HA 4.965 4.965 4.776 0.189 RESID 7 (K): C 174.655 174.655 174.947 -0.292 RESID 7 (K): CA 53.609 53.609 53.612 -0.003 RESID 7 (K): CB 36.574 36.574 35.225 1.349 RESID 7 (K): H 9.042 9.042 8.842 0.200 RESID 8 (R): N 120.527 120.527 121.146 -0.619 RESID 8 (R): HA 4.364 4.364 4.660 -0.296 RESID 8 (R): C 174.148 174.148 175.722 -1.574 RESID 8 (R): CA 56.176 56.176 56.057 0.119 RESID 8 (R): CB 31.506 31.506 31.616 -0.110 RESID 8 (R): H 8.791 8.791 8.655 0.136 RESID 9 (W): N 131.164 131.164 130.291 0.873 RESID 9 (W): HA 4.652 4.652 4.748 -0.096 RESID 9 (W): C 176.351 176.351 175.807 0.544 RESID 9 (W): CA 53.037 53.037 54.839 -1.802 RESID 9 (W): CB 28.066 28.066 29.488 -1.422 RESID 9 (W): H 8.994 8.994 9.224 -0.230 RESID 10 (G): N 117.757 117.757 117.975 -0.218 RESID 10 (G): C 173.798 173.798 174.248 -0.450 RESID 10 (G): CA 47.324 47.324 46.307 1.017 RESID 10 (G): H 9.134 9.134 8.354 0.780 RESID 11 (N): N 125.396 125.396 123.683 1.713 RESID 11 (N): HA 4.769 4.769 4.974 -0.205 RESID 11 (N): C 175.190 175.190 174.400 0.790 RESID 11 (N): CA 52.742 52.742 52.779 -0.037 RESID 11 (N): CB 39.310 39.310 38.615 0.695 RESID 11 (N): H 8.667 8.667 8.608 0.059 RESID 12 (S): N 115.939 115.939 116.675 -0.736 RESID 12 (S): HA 5.038 5.038 4.963 0.075 RESID 12 (S): CA 56.293 56.293 56.220 0.073 RESID 12 (S): CB 65.254 65.254 65.129 0.125 RESID 12 (S): H 7.798 7.798 7.700 0.098 RESID 13 (P): HA 4.863 4.863 4.985 -0.122 RESID 13 (P): C 177.322 177.322 175.930 1.392 RESID 13 (P): CA 62.129 62.129 62.566 -0.437 RESID 13 (P): CB 32.618 32.618 31.790 0.828 RESID 14 (A): N 125.096 125.096 128.763 -3.667 RESID 14 (A): HA 5.289 5.289 4.891 0.398 RESID 14 (A): C 174.888 174.888 175.369 -0.481 RESID 14 (A): CA 51.770 51.770 51.457 0.313 RESID 14 (A): CB 24.271 24.271 22.764 1.508 RESID 14 (A): H 9.419 9.419 9.156 0.263 RESID 15 (V): N 116.316 116.316 122.695 -6.379 RESID 15 (V): HA 4.741 4.741 4.309 0.432 RESID 15 (V): C 175.375 175.375 176.400 -1.025 RESID 15 (V): CA 59.832 59.832 61.084 -1.252 RESID 15 (V): CB 35.541 35.541 33.725 1.816 RESID 15 (V): H 8.491 8.491 8.470 0.021 RESID 16 (R): N 125.595 125.595 126.143 -0.548 RESID 16 (R): HA 4.733 4.733 4.320 0.413 RESID 16 (R): C 176.071 176.071 175.381 0.690 RESID 16 (R): CA 56.204 56.204 56.028 0.176 RESID 16 (R): CB 30.493 30.493 30.616 -0.124 RESID 16 (R): H 8.812 8.812 8.442 0.370 RESID 17 (I): N 123.572 123.572 126.150 -2.578 RESID 17 (I): HA 4.395 4.395 4.361 0.034 RESID 17 (I): CA 56.591 56.591 57.056 -0.465 RESID 17 (I): CB 38.781 38.781 38.297 0.484 RESID 17 (I): H 8.020 8.020 8.333 -0.313 RESID 18 (P): HA 4.391 4.391 4.423 -0.032 RESID 18 (P): C 177.860 177.860 177.457 0.403 RESID 18 (P): CA 62.868 62.868 62.727 0.141 RESID 18 (P): CB 32.836 32.836 32.262 0.574 RESID 19 (A): N 128.602 128.602 128.529 0.073 RESID 19 (A): HA 3.938 3.938 4.003 -0.065 RESID 19 (A): C 180.059 180.059 179.614 0.445 RESID 19 (A): CA 55.875 55.875 55.096 0.778 RESID 19 (A): CB 18.300 18.300 18.125 0.175 RESID 19 (A): H 8.975 8.975 8.775 0.200 RESID 20 (T): N 108.352 108.352 114.962 -6.610 RESID 20 (T): HA 4.041 4.041 4.034 0.007 RESID 20 (T): C 177.381 177.381 176.523 0.858 RESID 20 (T): CA 64.688 64.688 65.995 -1.307 RESID 20 (T): CB 68.155 68.155 68.220 -0.065 RESID 20 (T): H 8.263 8.263 8.234 0.029 RESID 21 (L): N 121.199 121.199 121.672 -0.473 RESID 21 (L): HA 4.226 4.226 4.218 0.008 RESID 21 (L): C 178.002 178.002 178.859 -0.857 RESID 21 (L): CA 56.943 56.943 57.178 -0.235 RESID 21 (L): CB 41.032 41.032 41.098 -0.066 RESID 21 (L): H 7.040 7.040 7.728 -0.688 RESID 22 (M): N 117.150 117.150 118.949 -1.799 RESID 22 (M): HA 4.019 4.019 3.932 0.087 RESID 22 (M): C 178.951 178.951 178.740 0.211 RESID 22 (M): CA 57.881 57.881 58.851 -0.970 RESID 22 (M): CB 30.803 30.803 31.323 -0.520 RESID 22 (M): H 7.415 7.415 8.020 -0.605 RESID 23 (Q): N 116.690 116.690 116.489 0.201 RESID 23 (Q): HA 4.160 4.160 4.108 0.052 RESID 23 (Q): C 179.589 179.589 178.607 0.982 RESID 23 (Q): CA 58.515 58.515 58.267 0.248 RESID 23 (Q): CB 28.288 28.288 28.520 -0.232 RESID 23 (Q): H 7.953 7.953 7.928 0.025 RESID 24 (A): N 122.104 122.104 121.500 0.604 RESID 24 (A): HA 4.108 4.108 4.209 -0.101 RESID 24 (A): C 179.010 179.010 178.939 0.071 RESID 24 (A): CA 54.745 54.745 54.447 0.298 RESID 24 (A): CB 18.719 18.719 18.782 -0.063 RESID 24 (A): H 7.617 7.617 7.542 0.075 RESID 25 (L): N 115.630 115.630 116.036 -0.406 RESID 25 (L): HA 4.306 4.306 4.291 0.015 RESID 25 (L): C 175.862 175.862 176.493 -0.631 RESID 25 (L): CA 54.009 54.009 54.802 -0.793 RESID 25 (L): CB 43.617 43.617 42.381 1.236 RESID 25 (L): H 7.381 7.381 8.052 -0.671 RESID 26 (N): N 118.019 118.019 114.870 3.149 RESID 26 (N): HA 4.289 4.289 4.394 -0.105 RESID 26 (N): C 173.478 173.478 174.788 -1.310 RESID 26 (N): CA 54.193 54.193 54.364 -0.171 RESID 26 (N): CB 37.358 37.358 37.012 0.346 RESID 26 (N): H 7.966 7.966 7.758 0.208 RESID 27 (L): N 118.539 118.539 115.608 2.931 RESID 27 (L): HA 4.583 4.583 4.680 -0.097 RESID 27 (L): C 174.995 174.995 175.396 -0.401 RESID 27 (L): CA 53.740 53.740 54.117 -0.377 RESID 27 (L): CB 46.165 46.165 43.587 2.578 RESID 27 (L): H 8.023 8.023 7.718 0.305 RESID 28 (N): N 121.416 121.416 114.806 6.610 RESID 28 (N): HA 4.880 4.880 4.835 0.045 RESID 28 (N): C 174.980 174.980 174.560 0.420 RESID 28 (N): CA 51.344 51.344 52.049 -0.705 RESID 28 (N): CB 42.553 42.553 41.072 1.480 RESID 28 (N): H 8.889 8.889 8.636 0.253 RESID 29 (I): N 120.022 120.022 120.482 -0.460 RESID 29 (I): HA 3.327 3.327 4.163 -0.836 RESID 29 (I): C 176.499 176.499 176.157 0.342 RESID 29 (I): CA 63.244 63.244 62.457 0.787 RESID 29 (I): CB 36.266 36.266 36.409 -0.143 RESID 29 (I): H 8.396 8.396 8.467 -0.071 RESID 30 (D): N 121.326 121.326 122.493 -1.167 RESID 30 (D): HA 4.401 4.401 4.390 0.011 RESID 30 (D): C 175.994 175.994 175.238 0.756 RESID 30 (D): CA 57.943 57.943 55.185 2.758 RESID 30 (D): CB 38.815 38.815 40.360 -1.545 RESID 30 (D): H 9.114 9.114 8.783 0.331 RESID 31 (D): N 121.764 121.764 121.031 0.733 RESID 31 (D): HA 4.693 4.693 4.651 0.042 RESID 31 (D): C 175.904 175.904 175.741 0.163 RESID 31 (D): CA 55.292 55.292 54.543 0.749 RESID 31 (D): CB 41.176 41.176 41.456 -0.280 RESID 31 (D): H 8.056 8.056 7.893 0.163 RESID 32 (E): N 120.895 120.895 126.368 -5.473 RESID 32 (E): HA 4.696 4.696 4.337 0.359 RESID 32 (E): C 176.717 176.717 175.066 1.651 RESID 32 (E): CA 56.409 56.409 56.315 0.094 RESID 32 (E): CB 31.304 31.304 30.755 0.549 RESID 32 (E): H 8.683 8.683 8.472 0.211 RESID 33 (V): N 114.605 114.605 119.806 -5.201 RESID 33 (V): HA 5.006 5.006 4.466 0.540 RESID 33 (V): C 173.447 173.447 174.784 -1.337 RESID 33 (V): CA 58.428 58.428 59.879 -1.451 RESID 33 (V): CB 35.764 35.764 35.340 0.424 RESID 33 (V): H 8.423 8.423 8.140 0.283 RESID 34 (K): N 122.276 122.276 123.934 -1.658 RESID 34 (K): HA 4.767 4.767 4.520 0.247 RESID 34 (K): C 175.062 175.062 175.575 -0.513 RESID 34 (K): CA 54.652 54.652 55.470 -0.818 RESID 34 (K): CB 34.857 34.857 33.208 1.649 RESID 34 (K): H 8.989 8.989 8.164 0.825 RESID 35 (I): N 124.021 124.021 127.706 -3.685 RESID 35 (I): HA 5.054 5.054 4.498 0.556 RESID 35 (I): C 174.111 174.111 175.464 -1.353 RESID 35 (I): CA 60.238 60.238 60.417 -0.179 RESID 35 (I): CB 39.989 39.989 37.604 2.385 RESID 35 (I): H 8.717 8.717 8.583 0.134 RESID 36 (D): N 126.126 126.126 128.923 -2.797 RESID 36 (D): HA 5.054 5.054 4.866 0.188 RESID 36 (D): C 173.496 173.496 174.424 -0.928 RESID 36 (D): CA 52.243 52.243 53.503 -1.260 RESID 36 (D): CB 45.280 45.280 43.359 1.921 RESID 36 (D): H 8.948 8.948 8.039 0.909 RESID 37 (L): N 123.664 123.664 125.840 -2.176 RESID 37 (L): HA 5.201 5.201 5.080 0.121 RESID 37 (L): C 175.865 175.865 175.674 0.191 RESID 37 (L): CA 54.061 54.061 53.504 0.557 RESID 37 (L): CB 44.306 44.306 43.029 1.277 RESID 37 (L): H 8.629 8.629 8.583 0.046 RESID 38 (V): N 126.795 126.795 127.073 -0.278 RESID 38 (V): HA 4.189 4.189 4.309 -0.120 RESID 38 (V): C 175.379 175.379 175.062 0.317 RESID 38 (V): CA 61.480 61.480 61.877 -0.397 RESID 38 (V): CB 35.102 35.102 34.147 0.955 RESID 38 (V): H 8.772 8.772 9.061 -0.289 RESID 39 (D): N 127.355 127.355 128.409 -1.054 RESID 39 (D): HA 4.221 4.221 4.312 -0.091 RESID 39 (D): C 175.944 175.944 176.614 -0.670 RESID 39 (D): CA 55.224 55.224 55.173 0.051 RESID 39 (D): CB 40.006 40.006 40.178 -0.172 RESID 39 (D): H 9.154 9.154 9.096 0.058 RESID 40 (G): N 103.124 103.124 104.254 -1.130 RESID 40 (G): C 172.842 172.842 173.700 -0.858 RESID 40 (G): CA 46.062 46.062 44.867 1.195 RESID 40 (G): H 8.425 8.425 8.157 0.268 RESID 41 (K): N 117.155 117.155 122.080 -4.925 RESID 41 (K): HA 4.745 4.745 4.475 0.270 RESID 41 (K): C 174.385 174.385 175.220 -0.835 RESID 41 (K): CA 54.490 54.490 55.945 -1.455 RESID 41 (K): CB 35.244 35.244 33.713 1.531 RESID 41 (K): H 7.676 7.676 7.788 -0.112 RESID 42 (L): N 119.938 119.938 125.130 -5.192 RESID 42 (L): HA 5.066 5.066 4.875 0.191 RESID 42 (L): C 174.895 174.895 176.862 -1.967 RESID 42 (L): CA 53.560 53.560 54.105 -0.545 RESID 42 (L): CB 43.448 43.448 43.381 0.067 RESID 42 (L): H 8.585 8.585 8.454 0.131 RESID 43 (I): N 123.764 123.764 124.270 -0.506 RESID 43 (I): HA 4.925 4.925 4.408 0.517 RESID 43 (I): C 175.893 175.893 174.663 1.230 RESID 43 (I): CA 59.287 59.287 59.412 -0.125 RESID 43 (I): CB 39.178 39.178 40.190 -1.012 RESID 43 (I): H 9.075 9.075 8.467 0.608 RESID 44 (I): N 126.815 126.815 125.946 0.869 RESID 44 (I): HA 4.956 4.956 4.459 0.497 RESID 44 (I): C 174.230 174.230 175.670 -1.440 RESID 44 (I): CA 60.218 60.218 59.100 1.118 RESID 44 (I): CB 39.161 39.161 37.805 1.356 RESID 44 (I): H 9.411 9.411 8.457 0.954 RESID 45 (E): N 126.742 126.742 130.029 -3.287 RESID 45 (E): HA 5.174 5.174 4.951 0.223 RESID 45 (E): CA 51.951 51.951 52.639 -0.688 RESID 45 (E): CB 33.866 33.866 33.204 0.662 RESID 45 (E): H 8.929 8.929 8.284 0.645 RESID 46 (P): HA 4.552 4.552 4.550 0.002 RESID 46 (P): C 175.856 175.856 176.023 -0.167 RESID 46 (P): CA 63.215 63.215 62.148 1.067 RESID 46 (P): CB 32.438 32.438 32.876 -0.438 RESID 47 (V): N 123.846 123.846 120.933 2.913 RESID 47 (V): HA 4.017 4.017 4.109 -0.092 RESID 47 (V): C 175.776 175.776 175.271 0.505 RESID 47 (V): CA 62.656 62.656 61.872 0.784 RESID 47 (V): CB 32.271 32.271 31.052 1.219 RESID 47 (V): H 7.893 7.893 7.917 -0.024 RESID 48 (R): N 126.674 126.674 128.462 -1.788 RESID 48 (R): HA 4.406 4.406 4.433 -0.027 RESID 48 (R): C 175.887 175.887 175.824 0.063 RESID 48 (R): CA 55.520 55.520 55.660 -0.140 RESID 48 (R): CB 30.801 30.801 30.786 0.015 RESID 48 (R): H 8.646 8.646 7.903 0.743 RESID 49 (K): N 124.176 124.176 123.603 0.573 RESID 49 (K): HA 4.359 4.359 4.568 -0.209 RESID 49 (K): C 175.579 175.579 175.888 -0.309 RESID 49 (K): CA 56.170 56.170 55.823 0.347 RESID 49 (K): CB 33.218 33.218 33.517 -0.300 RESID 49 (K): H 8.563 8.563 8.419 0.144 N HA C CA CB H RESID -14 (K): 1.424 0.683 0.287 1.049 2.209 0.620 RESID -13 (V): 4.949 -0.217 -0.725 0.463 0.254 0.532 RESID -12 (H): 4.800 ----- ----- 1.027 3.358 0.844 RESID -7 (H): ----- 0.157 0.653 0.814 -1.331 ----- RESID -6 (M): 2.660 -0.012 0.795 -0.208 1.286 0.651 RESID -5 (S): -3.661 -0.069 -0.935 -1.197 -1.052 0.233 RESID -4 (D): -0.410 -0.252 -1.215 -0.164 -0.035 -0.115 RESID -3 (D): 0.727 0.231 -0.936 -2.220 0.146 -0.400 RESID -2 (D): 3.001 -0.078 0.214 -0.313 -1.244 0.197 RESID -1 (D): 0.731 -0.214 1.159 1.086 -2.038 0.397 RESID 0 (K): -2.336 -0.147 1.209 0.710 0.904 -0.424 RESID 1 (G): 0.592 ----- -0.309 0.619 ----- 0.010 RESID 2 (I): -2.881 0.253 -0.061 -0.891 1.242 0.411 RESID 3 (H): 0.117 0.312 0.448 -0.229 -0.466 0.391 RESID 4 (S): -0.782 0.001 0.956 -0.998 -0.321 0.169 RESID 5 (S): -2.449 0.731 -0.473 -0.940 0.726 0.362 RESID 6 (V): -1.128 0.046 -0.400 0.042 0.322 -0.230 RESID 7 (K): -1.071 0.189 -0.292 -0.003 1.349 0.200 RESID 8 (R): -0.619 -0.296 -1.574 0.119 -0.110 0.136 RESID 9 (W): 0.873 -0.096 0.544 -1.802 -1.422 -0.230 RESID 10 (G): -0.218 ----- -0.450 1.017 ----- 0.780 RESID 11 (N): 1.713 -0.205 0.790 -0.037 0.695 0.059 RESID 12 (S): -0.736 0.075 ----- 0.073 0.125 0.098 RESID 13 (P): ----- -0.122 1.392 -0.437 0.828 ----- RESID 14 (A): -3.667 0.398 -0.481 0.313 1.508 0.263 RESID 15 (V): -6.379 0.432 -1.025 -1.252 1.816 0.021 RESID 16 (R): -0.548 0.413 0.690 0.176 -0.124 0.370 RESID 17 (I): -2.578 0.034 ----- -0.465 0.484 -0.313 RESID 18 (P): ----- -0.032 0.403 0.141 0.574 ----- RESID 19 (A): 0.073 -0.065 0.445 0.778 0.175 0.200 RESID 20 (T): -6.610 0.007 0.858 -1.307 -0.065 0.029 RESID 21 (L): -0.473 0.008 -0.857 -0.235 -0.066 -0.688 RESID 22 (M): -1.799 0.087 0.211 -0.970 -0.520 -0.605 RESID 23 (Q): 0.201 0.052 0.982 0.248 -0.232 0.025 RESID 24 (A): 0.604 -0.101 0.071 0.298 -0.063 0.075 RESID 25 (L): -0.406 0.015 -0.631 -0.793 1.236 -0.671 RESID 26 (N): 3.149 -0.105 -1.310 -0.171 0.346 0.208 RESID 27 (L): 2.931 -0.097 -0.401 -0.377 2.578 0.305 RESID 28 (N): 6.610 0.045 0.420 -0.705 1.480 0.253 RESID 29 (I): -0.460 -0.836 0.342 0.787 -0.143 -0.071 RESID 30 (D): -1.167 0.011 0.756 2.758 -1.545 0.331 RESID 31 (D): 0.733 0.042 0.163 0.749 -0.280 0.163 RESID 32 (E): -5.473 0.359 1.651 0.094 0.549 0.211 RESID 33 (V): -5.201 0.540 -1.337 -1.451 0.424 0.283 RESID 34 (K): -1.658 0.247 -0.513 -0.818 1.649 0.825 RESID 35 (I): -3.685 0.556 -1.353 -0.179 2.385 0.134 RESID 36 (D): -2.797 0.188 -0.928 -1.260 1.921 0.909 RESID 37 (L): -2.176 0.121 0.191 0.557 1.277 0.046 RESID 38 (V): -0.278 -0.120 0.317 -0.397 0.955 -0.289 RESID 39 (D): -1.054 -0.091 -0.670 0.051 -0.172 0.058 RESID 40 (G): -1.130 ----- -0.858 1.195 ----- 0.268 RESID 41 (K): -4.925 0.270 -0.835 -1.455 1.531 -0.112 RESID 42 (L): -5.192 0.191 -1.967 -0.545 0.067 0.131 RESID 43 (I): -0.506 0.517 1.230 -0.125 -1.012 0.608 RESID 44 (I): 0.869 0.497 -1.440 1.118 1.356 0.954 RESID 45 (E): -3.287 0.223 ----- -0.688 0.662 0.645 RESID 46 (P): ----- 0.002 -0.167 1.067 -0.438 ----- RESID 47 (V): 2.913 -0.092 0.505 0.784 1.219 -0.024 RESID 48 (R): -1.788 -0.027 0.063 -0.140 0.015 0.743 RESID 49 (K): 0.573 -0.209 -0.309 0.347 -0.300 0.144 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 56 Average Difference: 0.702 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 63 Average Difference: -0.091 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.838 ppm Count: 57 Average Difference: 0.081 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 61 Average Difference: 0.075 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 58 Average Difference: -0.415 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 56 Average Difference: -0.181 +/- 0.380 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.890 -0.283 RESID -15 (H): C 174.805 174.805 174.739 0.066 RESID -15 (H): CA 56.098 56.098 55.959 0.139 RESID -15 (H): CB 30.380 30.380 29.608 0.772 RESID -14 (K): N 122.750 122.750 124.693 -1.943 RESID -14 (K): HA 4.243 4.243 4.629 -0.386 RESID -14 (K): C 176.150 176.150 176.141 0.009 RESID -14 (K): CA 56.348 56.348 55.522 0.826 RESID -14 (K): CB 32.985 32.985 33.806 -0.821 RESID -14 (K): H 8.354 8.354 8.411 -0.057 RESID -13 (V): N 121.546 121.546 117.826 3.720 RESID -13 (V): HA 3.978 3.978 4.522 -0.544 RESID -13 (V): C 175.611 175.611 176.028 -0.417 RESID -13 (V): CA 62.148 62.148 61.580 0.568 RESID -13 (V): CB 32.815 32.815 33.510 -0.695 RESID -13 (V): H 8.098 8.098 8.352 -0.254 RESID -12 (H): N 123.329 123.329 122.534 0.795 RESID -12 (H): CA 55.526 55.526 56.614 -1.088 RESID -12 (H): CB 30.440 30.440 30.445 -0.005 RESID -12 (H): H 8.438 8.438 8.883 -0.445 RESID -7 (H): HA 4.606 4.606 4.585 0.021 RESID -7 (H): C 174.714 174.714 175.765 -1.051 RESID -7 (H): CA 55.981 55.981 55.252 0.729 RESID -7 (H): CB 29.905 29.905 30.919 -1.014 RESID -6 (M): N 122.431 122.431 122.116 0.315 RESID -6 (M): HA 4.453 4.453 4.513 -0.060 RESID -6 (M): C 176.091 176.091 175.584 0.507 RESID -6 (M): CA 55.658 55.658 54.523 1.135 RESID -6 (M): CB 32.952 32.952 30.340 2.612 RESID -6 (M): H 8.520 8.520 8.687 -0.167 RESID -5 (S): N 116.616 116.616 116.430 0.186 RESID -5 (S): HA 4.444 4.444 4.719 -0.275 RESID -5 (S): C 174.462 174.462 175.727 -1.265 RESID -5 (S): CA 58.379 58.379 58.880 -0.500 RESID -5 (S): CB 63.989 63.989 64.753 -0.764 RESID -5 (S): H 8.410 8.410 8.429 -0.019 RESID -4 (D): N 122.320 122.320 122.969 -0.649 RESID -4 (D): HA 4.602 4.602 4.590 0.012 RESID -4 (D): C 176.198 176.198 176.977 -0.779 RESID -4 (D): CA 54.780 54.780 57.267 -2.487 RESID -4 (D): CB 41.117 41.117 41.149 -0.032 RESID -4 (D): H 8.429 8.429 8.809 -0.380 RESID -3 (D): N 119.793 119.793 116.009 3.784 RESID -3 (D): HA 4.564 4.564 4.543 0.021 RESID -3 (D): C 176.246 176.246 176.449 -0.203 RESID -3 (D): CA 54.729 54.729 54.935 -0.206 RESID -3 (D): CB 41.194 41.194 39.645 1.548 RESID -3 (D): H 8.206 8.206 8.604 -0.398 RESID -2 (D): N 120.270 120.270 121.135 -0.865 RESID -2 (D): HA 4.567 4.567 4.488 0.079 RESID -2 (D): C 176.053 176.053 175.521 0.532 RESID -2 (D): CA 54.738 54.738 55.787 -1.049 RESID -2 (D): CB 41.244 41.244 41.335 -0.091 RESID -2 (D): H 8.170 8.170 7.598 0.572 RESID -1 (D): N 120.279 120.279 119.873 0.406 RESID -1 (D): HA 4.590 4.590 4.608 -0.018 RESID -1 (D): C 176.306 176.306 176.035 0.271 RESID -1 (D): CA 54.415 54.415 54.445 -0.030 RESID -1 (D): CB 41.104 41.104 40.393 0.711 RESID -1 (D): H 8.225 8.225 7.678 0.547 RESID 0 (K): N 121.408 121.408 123.657 -2.249 RESID 0 (K): HA 4.385 4.385 4.613 -0.228 RESID 0 (K): C 177.017 177.017 176.386 0.631 RESID 0 (K): CA 56.097 56.097 56.121 -0.024 RESID 0 (K): CB 32.969 32.969 33.701 -0.732 RESID 0 (K): H 8.251 8.251 7.850 0.401 RESID 1 (G): N 109.054 109.054 109.852 -0.798 RESID 1 (G): C 173.630 173.630 173.852 -0.222 RESID 1 (G): CA 45.285 45.285 43.701 1.584 RESID 1 (G): H 8.370 8.370 7.994 0.376 RESID 2 (I): N 120.862 120.862 121.750 -0.888 RESID 2 (I): HA 4.297 4.297 3.911 0.386 RESID 2 (I): C 175.993 175.993 175.514 0.479 RESID 2 (I): CA 60.832 60.832 60.576 0.256 RESID 2 (I): CB 39.733 39.733 36.656 3.077 RESID 2 (I): H 8.579 8.579 7.997 0.582 RESID 3 (H): N 124.483 124.483 128.015 -3.532 RESID 3 (H): HA 5.234 5.234 4.710 0.524 RESID 3 (H): C 174.751 174.751 174.699 0.052 RESID 3 (H): CA 55.285 55.285 55.516 -0.231 RESID 3 (H): CB 30.076 30.076 28.829 1.247 RESID 3 (H): H 8.920 8.920 8.645 0.275 RESID 4 (S): N 117.417 117.417 119.072 -1.655 RESID 4 (S): HA 4.712 4.712 4.844 -0.132 RESID 4 (S): C 174.112 174.112 173.999 0.113 RESID 4 (S): CA 56.102 56.102 57.748 -1.646 RESID 4 (S): CB 64.679 64.679 64.388 0.291 RESID 4 (S): H 8.925 8.925 8.352 0.573 RESID 5 (S): N 114.372 114.372 115.595 -1.223 RESID 5 (S): HA 5.390 5.390 4.715 0.675 RESID 5 (S): C 173.075 173.075 172.409 0.666 RESID 5 (S): CA 57.153 57.153 57.994 -0.841 RESID 5 (S): CB 65.752 65.752 63.940 1.812 RESID 5 (S): H 8.623 8.623 8.172 0.451 RESID 6 (V): N 121.311 121.311 124.706 -3.395 RESID 6 (V): HA 4.169 4.169 4.471 -0.302 RESID 6 (V): C 175.872 175.872 176.108 -0.236 RESID 6 (V): CA 62.746 62.746 62.091 0.655 RESID 6 (V): CB 31.497 31.497 31.869 -0.371 RESID 6 (V): H 8.384 8.384 8.466 -0.082 RESID 7 (K): N 128.341 128.341 128.898 -0.557 RESID 7 (K): HA 4.965 4.965 4.858 0.107 RESID 7 (K): C 174.655 174.655 174.683 -0.028 RESID 7 (K): CA 53.609 53.609 53.487 0.122 RESID 7 (K): CB 36.574 36.574 35.629 0.945 RESID 7 (K): H 9.042 9.042 9.053 -0.011 RESID 8 (R): N 120.527 120.527 121.791 -1.264 RESID 8 (R): HA 4.364 4.364 4.653 -0.289 RESID 8 (R): C 174.148 174.148 175.750 -1.602 RESID 8 (R): CA 56.176 56.176 56.183 -0.007 RESID 8 (R): CB 31.506 31.506 31.300 0.206 RESID 8 (R): H 8.791 8.791 8.709 0.082 RESID 9 (W): N 131.164 131.164 130.674 0.490 RESID 9 (W): HA 4.652 4.652 4.706 -0.054 RESID 9 (W): C 176.351 176.351 175.918 0.433 RESID 9 (W): CA 53.037 53.037 54.913 -1.876 RESID 9 (W): CB 28.066 28.066 29.178 -1.113 RESID 9 (W): H 8.994 8.994 9.158 -0.164 RESID 10 (G): N 117.757 117.757 117.667 0.090 RESID 10 (G): C 173.798 173.798 173.440 0.358 RESID 10 (G): CA 47.324 47.324 46.273 1.051 RESID 10 (G): H 9.134 9.134 8.253 0.881 RESID 11 (N): N 125.396 125.396 123.111 2.285 RESID 11 (N): HA 4.769 4.769 4.833 -0.064 RESID 11 (N): C 175.190 175.190 174.186 1.004 RESID 11 (N): CA 52.742 52.742 52.251 0.492 RESID 11 (N): CB 39.310 39.310 39.050 0.261 RESID 11 (N): H 8.667 8.667 8.598 0.069 RESID 12 (S): N 115.939 115.939 116.358 -0.419 RESID 12 (S): HA 5.038 5.038 4.950 0.088 RESID 12 (S): CA 56.293 56.293 55.031 1.262 RESID 12 (S): CB 65.254 65.254 64.683 0.571 RESID 12 (S): H 7.798 7.798 7.641 0.157 RESID 13 (P): HA 4.863 4.863 4.854 0.009 RESID 13 (P): C 177.322 177.322 175.899 1.423 RESID 13 (P): CA 62.129 62.129 62.715 -0.585 RESID 13 (P): CB 32.618 32.618 31.810 0.808 RESID 14 (A): N 125.096 125.096 128.792 -3.696 RESID 14 (A): HA 5.289 5.289 4.938 0.351 RESID 14 (A): C 174.888 174.888 175.473 -0.585 RESID 14 (A): CA 51.770 51.770 50.863 0.907 RESID 14 (A): CB 24.271 24.271 22.816 1.455 RESID 14 (A): H 9.419 9.419 9.157 0.262 RESID 15 (V): N 116.316 116.316 122.897 -6.581 RESID 15 (V): HA 4.741 4.741 4.293 0.448 RESID 15 (V): C 175.375 175.375 175.901 -0.526 RESID 15 (V): CA 59.832 59.832 61.255 -1.423 RESID 15 (V): CB 35.541 35.541 33.026 2.515 RESID 15 (V): H 8.491 8.491 8.595 -0.104 RESID 16 (R): N 125.595 125.595 127.108 -1.513 RESID 16 (R): HA 4.733 4.733 4.325 0.408 RESID 16 (R): C 176.071 176.071 175.142 0.929 RESID 16 (R): CA 56.204 56.204 56.071 0.133 RESID 16 (R): CB 30.493 30.493 30.615 -0.122 RESID 16 (R): H 8.812 8.812 8.707 0.105 RESID 17 (I): N 123.572 123.572 126.613 -3.041 RESID 17 (I): HA 4.395 4.395 4.392 0.003 RESID 17 (I): CA 56.591 56.591 57.072 -0.481 RESID 17 (I): CB 38.781 38.781 38.416 0.365 RESID 17 (I): H 8.020 8.020 8.350 -0.330 RESID 18 (P): HA 4.391 4.391 4.532 -0.141 RESID 18 (P): C 177.860 177.860 177.068 0.792 RESID 18 (P): CA 62.868 62.868 62.553 0.315 RESID 18 (P): CB 32.836 32.836 32.311 0.525 RESID 19 (A): N 128.602 128.602 128.573 0.029 RESID 19 (A): HA 3.938 3.938 4.018 -0.080 RESID 19 (A): C 180.059 180.059 179.594 0.465 RESID 19 (A): CA 55.875 55.875 55.192 0.683 RESID 19 (A): CB 18.300 18.300 18.256 0.044 RESID 19 (A): H 8.975 8.975 8.791 0.184 RESID 20 (T): N 108.352 108.352 115.341 -6.989 RESID 20 (T): HA 4.041 4.041 4.002 0.039 RESID 20 (T): C 177.381 177.381 176.393 0.988 RESID 20 (T): CA 64.688 64.688 65.995 -1.307 RESID 20 (T): CB 68.155 68.155 68.372 -0.217 RESID 20 (T): H 8.263 8.263 8.187 0.076 RESID 21 (L): N 121.199 121.199 121.326 -0.127 RESID 21 (L): HA 4.226 4.226 4.204 0.022 RESID 21 (L): C 178.002 178.002 178.530 -0.528 RESID 21 (L): CA 56.943 56.943 56.943 0.000 RESID 21 (L): CB 41.032 41.032 41.210 -0.178 RESID 21 (L): H 7.040 7.040 7.743 -0.703 RESID 22 (M): N 117.150 117.150 118.748 -1.598 RESID 22 (M): HA 4.019 4.019 3.839 0.180 RESID 22 (M): C 178.951 178.951 178.530 0.421 RESID 22 (M): CA 57.881 57.881 60.095 -2.214 RESID 22 (M): CB 30.803 30.803 32.110 -1.307 RESID 22 (M): H 7.415 7.415 8.203 -0.788 RESID 23 (Q): N 116.690 116.690 117.020 -0.330 RESID 23 (Q): HA 4.160 4.160 4.032 0.128 RESID 23 (Q): C 179.589 179.589 178.827 0.762 RESID 23 (Q): CA 58.515 58.515 58.532 -0.017 RESID 23 (Q): CB 28.288 28.288 28.449 -0.161 RESID 23 (Q): H 7.953 7.953 7.916 0.037 RESID 24 (A): N 122.104 122.104 121.619 0.485 RESID 24 (A): HA 4.108 4.108 4.152 -0.044 RESID 24 (A): C 179.010 179.010 178.746 0.264 RESID 24 (A): CA 54.745 54.745 54.374 0.371 RESID 24 (A): CB 18.719 18.719 18.886 -0.167 RESID 24 (A): H 7.617 7.617 7.476 0.141 RESID 25 (L): N 115.630 115.630 115.961 -0.331 RESID 25 (L): HA 4.306 4.306 4.425 -0.119 RESID 25 (L): C 175.862 175.862 176.633 -0.771 RESID 25 (L): CA 54.009 54.009 54.863 -0.854 RESID 25 (L): CB 43.617 43.617 42.311 1.306 RESID 25 (L): H 7.381 7.381 7.953 -0.572 RESID 26 (N): N 118.019 118.019 112.892 5.127 RESID 26 (N): HA 4.289 4.289 4.502 -0.213 RESID 26 (N): C 173.478 173.478 174.739 -1.261 RESID 26 (N): CA 54.193 54.193 54.343 -0.150 RESID 26 (N): CB 37.358 37.358 37.403 -0.045 RESID 26 (N): H 7.966 7.966 7.697 0.269 RESID 27 (L): N 118.539 118.539 115.345 3.194 RESID 27 (L): HA 4.583 4.583 4.639 -0.056 RESID 27 (L): C 174.995 174.995 175.160 -0.165 RESID 27 (L): CA 53.740 53.740 54.400 -0.660 RESID 27 (L): CB 46.165 46.165 43.603 2.562 RESID 27 (L): H 8.023 8.023 7.763 0.260 RESID 28 (N): N 121.416 121.416 115.698 5.718 RESID 28 (N): HA 4.880 4.880 4.861 0.019 RESID 28 (N): C 174.980 174.980 174.533 0.447 RESID 28 (N): CA 51.344 51.344 51.910 -0.566 RESID 28 (N): CB 42.553 42.553 41.004 1.550 RESID 28 (N): H 8.889 8.889 8.133 0.756 RESID 29 (I): N 120.022 120.022 121.229 -1.207 RESID 29 (I): HA 3.327 3.327 4.132 -0.805 RESID 29 (I): C 176.499 176.499 176.940 -0.441 RESID 29 (I): CA 63.244 63.244 62.189 1.055 RESID 29 (I): CB 36.266 36.266 37.178 -0.912 RESID 29 (I): H 8.396 8.396 8.388 0.008 RESID 30 (D): N 121.326 121.326 123.299 -1.973 RESID 30 (D): HA 4.401 4.401 4.377 0.024 RESID 30 (D): C 175.994 175.994 174.784 1.210 RESID 30 (D): CA 57.943 57.943 55.120 2.823 RESID 30 (D): CB 38.815 38.815 40.589 -1.774 RESID 30 (D): H 9.114 9.114 8.805 0.309 RESID 31 (D): N 121.764 121.764 119.418 2.346 RESID 31 (D): HA 4.693 4.693 4.722 -0.029 RESID 31 (D): C 175.904 175.904 175.551 0.353 RESID 31 (D): CA 55.292 55.292 53.832 1.460 RESID 31 (D): CB 41.176 41.176 42.719 -1.543 RESID 31 (D): H 8.056 8.056 7.898 0.158 RESID 32 (E): N 120.895 120.895 124.058 -3.163 RESID 32 (E): HA 4.696 4.696 4.418 0.278 RESID 32 (E): C 176.717 176.717 175.000 1.717 RESID 32 (E): CA 56.409 56.409 56.069 0.340 RESID 32 (E): CB 31.304 31.304 30.750 0.554 RESID 32 (E): H 8.683 8.683 8.546 0.137 RESID 33 (V): N 114.605 114.605 118.447 -3.842 RESID 33 (V): HA 5.006 5.006 4.420 0.586 RESID 33 (V): C 173.447 173.447 174.681 -1.234 RESID 33 (V): CA 58.428 58.428 59.457 -1.029 RESID 33 (V): CB 35.764 35.764 34.998 0.766 RESID 33 (V): H 8.423 8.423 8.118 0.305 RESID 34 (K): N 122.276 122.276 124.050 -1.774 RESID 34 (K): HA 4.767 4.767 4.569 0.198 RESID 34 (K): C 175.062 175.062 175.453 -0.391 RESID 34 (K): CA 54.652 54.652 55.399 -0.747 RESID 34 (K): CB 34.857 34.857 33.944 0.913 RESID 34 (K): H 8.989 8.989 8.080 0.909 RESID 35 (I): N 124.021 124.021 126.483 -2.462 RESID 35 (I): HA 5.054 5.054 4.601 0.453 RESID 35 (I): C 174.111 174.111 175.408 -1.297 RESID 35 (I): CA 60.238 60.238 60.159 0.079 RESID 35 (I): CB 39.989 39.989 37.654 2.335 RESID 35 (I): H 8.717 8.717 8.648 0.069 RESID 36 (D): N 126.126 126.126 128.396 -2.270 RESID 36 (D): HA 5.054 5.054 4.864 0.190 RESID 36 (D): C 173.496 173.496 174.614 -1.118 RESID 36 (D): CA 52.243 52.243 53.174 -0.931 RESID 36 (D): CB 45.280 45.280 43.786 1.494 RESID 36 (D): H 8.948 8.948 8.355 0.593 RESID 37 (L): N 123.664 123.664 125.609 -1.945 RESID 37 (L): HA 5.201 5.201 4.887 0.314 RESID 37 (L): C 175.865 175.865 175.572 0.293 RESID 37 (L): CA 54.061 54.061 54.084 -0.023 RESID 37 (L): CB 44.306 44.306 42.712 1.594 RESID 37 (L): H 8.629 8.629 8.547 0.082 RESID 38 (V): N 126.795 126.795 127.006 -0.211 RESID 38 (V): HA 4.189 4.189 4.390 -0.201 RESID 38 (V): C 175.379 175.379 175.233 0.146 RESID 38 (V): CA 61.480 61.480 61.524 -0.044 RESID 38 (V): CB 35.102 35.102 35.754 -0.652 RESID 38 (V): H 8.772 8.772 8.534 0.238 RESID 39 (D): N 127.355 127.355 127.288 0.067 RESID 39 (D): HA 4.221 4.221 4.333 -0.112 RESID 39 (D): C 175.944 175.944 176.554 -0.610 RESID 39 (D): CA 55.224 55.224 55.401 -0.177 RESID 39 (D): CB 40.006 40.006 39.915 0.091 RESID 39 (D): H 9.154 9.154 9.211 -0.057 RESID 40 (G): N 103.124 103.124 102.590 0.534 RESID 40 (G): C 172.842 172.842 173.469 -0.627 RESID 40 (G): CA 46.062 46.062 45.219 0.843 RESID 40 (G): H 8.425 8.425 8.559 -0.134 RESID 41 (K): N 117.155 117.155 118.883 -1.728 RESID 41 (K): HA 4.745 4.745 4.664 0.081 RESID 41 (K): C 174.385 174.385 174.750 -0.365 RESID 41 (K): CA 54.490 54.490 54.047 0.443 RESID 41 (K): CB 35.244 35.244 35.249 -0.005 RESID 41 (K): H 7.676 7.676 8.053 -0.377 RESID 42 (L): N 119.938 119.938 122.473 -2.535 RESID 42 (L): HA 5.066 5.066 4.508 0.558 RESID 42 (L): C 174.895 174.895 176.548 -1.653 RESID 42 (L): CA 53.560 53.560 54.104 -0.544 RESID 42 (L): CB 43.448 43.448 42.824 0.624 RESID 42 (L): H 8.585 8.585 8.510 0.075 RESID 43 (I): N 123.764 123.764 124.333 -0.569 RESID 43 (I): HA 4.925 4.925 4.367 0.558 RESID 43 (I): C 175.893 175.893 174.656 1.237 RESID 43 (I): CA 59.287 59.287 59.076 0.211 RESID 43 (I): CB 39.178 39.178 40.018 -0.840 RESID 43 (I): H 9.075 9.075 8.634 0.441 RESID 44 (I): N 126.815 126.815 126.435 0.380 RESID 44 (I): HA 4.956 4.956 4.474 0.482 RESID 44 (I): C 174.230 174.230 175.649 -1.419 RESID 44 (I): CA 60.218 60.218 59.079 1.139 RESID 44 (I): CB 39.161 39.161 37.571 1.590 RESID 44 (I): H 9.411 9.411 8.488 0.923 RESID 45 (E): N 126.742 126.742 129.951 -3.209 RESID 45 (E): HA 5.174 5.174 4.890 0.284 RESID 45 (E): CA 51.951 51.951 52.593 -0.642 RESID 45 (E): CB 33.866 33.866 32.931 0.935 RESID 45 (E): H 8.929 8.929 8.405 0.524 RESID 46 (P): HA 4.552 4.552 4.857 -0.305 RESID 46 (P): C 175.856 175.856 176.131 -0.275 RESID 46 (P): CA 63.215 63.215 62.093 1.122 RESID 46 (P): CB 32.438 32.438 32.700 -0.262 RESID 47 (V): N 123.846 123.846 121.104 2.742 RESID 47 (V): HA 4.017 4.017 4.298 -0.281 RESID 47 (V): C 175.776 175.776 175.240 0.536 RESID 47 (V): CA 62.656 62.656 61.157 1.499 RESID 47 (V): CB 32.271 32.271 32.090 0.181 RESID 47 (V): H 7.893 7.893 8.180 -0.287 RESID 48 (R): N 126.674 126.674 127.553 -0.879 RESID 48 (R): HA 4.406 4.406 4.388 0.018 RESID 48 (R): C 175.887 175.887 176.013 -0.126 RESID 48 (R): CA 55.520 55.520 56.182 -0.662 RESID 48 (R): CB 30.801 30.801 30.657 0.144 RESID 48 (R): H 8.646 8.646 8.320 0.326 RESID 49 (K): N 124.176 124.176 125.116 -0.940 RESID 49 (K): HA 4.359 4.359 4.372 -0.013 RESID 49 (K): C 175.579 175.579 175.917 -0.338 RESID 49 (K): CA 56.170 56.170 56.343 -0.173 RESID 49 (K): CB 33.218 33.218 31.539 1.679 RESID 49 (K): H 8.563 8.563 8.484 0.079 N HA C CA CB H RESID -14 (K): -1.943 -0.386 0.009 0.826 -0.821 -0.057 RESID -13 (V): 3.720 -0.544 -0.417 0.568 -0.695 -0.254 RESID -12 (H): 0.795 ----- ----- -1.088 -0.005 -0.445 RESID -7 (H): ----- 0.021 -1.051 0.729 -1.014 ----- RESID -6 (M): 0.315 -0.060 0.507 1.135 2.612 -0.167 RESID -5 (S): 0.186 -0.275 -1.265 -0.500 -0.764 -0.019 RESID -4 (D): -0.649 0.012 -0.779 -2.487 -0.032 -0.380 RESID -3 (D): 3.784 0.021 -0.203 -0.206 1.548 -0.398 RESID -2 (D): -0.865 0.079 0.532 -1.049 -0.091 0.572 RESID -1 (D): 0.406 -0.018 0.271 -0.030 0.711 0.547 RESID 0 (K): -2.249 -0.228 0.631 -0.024 -0.732 0.401 RESID 1 (G): -0.798 ----- -0.222 1.584 ----- 0.376 RESID 2 (I): -0.888 0.386 0.479 0.256 3.077 0.582 RESID 3 (H): -3.532 0.524 0.052 -0.231 1.247 0.275 RESID 4 (S): -1.655 -0.132 0.113 -1.646 0.291 0.573 RESID 5 (S): -1.223 0.675 0.666 -0.841 1.812 0.451 RESID 6 (V): -3.395 -0.302 -0.236 0.655 -0.371 -0.082 RESID 7 (K): -0.557 0.107 -0.028 0.122 0.945 -0.011 RESID 8 (R): -1.264 -0.289 -1.602 -0.007 0.206 0.082 RESID 9 (W): 0.490 -0.054 0.433 -1.876 -1.113 -0.164 RESID 10 (G): 0.090 ----- 0.358 1.051 ----- 0.881 RESID 11 (N): 2.285 -0.064 1.004 0.492 0.261 0.069 RESID 12 (S): -0.419 0.088 ----- 1.262 0.571 0.157 RESID 13 (P): ----- 0.009 1.423 -0.585 0.808 ----- RESID 14 (A): -3.696 0.351 -0.585 0.907 1.455 0.262 RESID 15 (V): -6.581 0.448 -0.526 -1.423 2.515 -0.104 RESID 16 (R): -1.513 0.408 0.929 0.133 -0.122 0.105 RESID 17 (I): -3.041 0.003 ----- -0.481 0.365 -0.330 RESID 18 (P): ----- -0.141 0.792 0.315 0.525 ----- RESID 19 (A): 0.029 -0.080 0.465 0.683 0.044 0.184 RESID 20 (T): -6.989 0.039 0.988 -1.307 -0.217 0.076 RESID 21 (L): -0.127 0.022 -0.528 0.000 -0.178 -0.703 RESID 22 (M): -1.598 0.180 0.421 -2.214 -1.307 -0.788 RESID 23 (Q): -0.330 0.128 0.762 -0.017 -0.161 0.037 RESID 24 (A): 0.485 -0.044 0.264 0.371 -0.167 0.141 RESID 25 (L): -0.331 -0.119 -0.771 -0.854 1.306 -0.572 RESID 26 (N): 5.127 -0.213 -1.261 -0.150 -0.045 0.269 RESID 27 (L): 3.194 -0.056 -0.165 -0.660 2.562 0.260 RESID 28 (N): 5.718 0.019 0.447 -0.566 1.550 0.756 RESID 29 (I): -1.207 -0.805 -0.441 1.055 -0.912 0.008 RESID 30 (D): -1.973 0.024 1.210 2.823 -1.774 0.309 RESID 31 (D): 2.346 -0.029 0.353 1.460 -1.543 0.158 RESID 32 (E): -3.163 0.278 1.717 0.340 0.554 0.137 RESID 33 (V): -3.842 0.586 -1.234 -1.029 0.766 0.305 RESID 34 (K): -1.774 0.198 -0.391 -0.747 0.913 0.909 RESID 35 (I): -2.462 0.453 -1.297 0.079 2.335 0.069 RESID 36 (D): -2.270 0.190 -1.118 -0.931 1.494 0.593 RESID 37 (L): -1.945 0.314 0.293 -0.023 1.594 0.082 RESID 38 (V): -0.211 -0.201 0.146 -0.044 -0.652 0.238 RESID 39 (D): 0.067 -0.112 -0.610 -0.177 0.091 -0.057 RESID 40 (G): 0.534 ----- -0.627 0.843 ----- -0.134 RESID 41 (K): -1.728 0.081 -0.365 0.443 -0.005 -0.377 RESID 42 (L): -2.535 0.558 -1.653 -0.544 0.624 0.075 RESID 43 (I): -0.569 0.558 1.237 0.211 -0.840 0.441 RESID 44 (I): 0.380 0.482 -1.419 1.139 1.590 0.923 RESID 45 (E): -3.209 0.284 ----- -0.642 0.935 0.524 RESID 46 (P): ----- -0.305 -0.275 1.122 -0.262 ----- RESID 47 (V): 2.742 -0.281 0.536 1.499 0.181 -0.287 RESID 48 (R): -0.879 0.018 -0.126 -0.662 0.144 0.326 RESID 49 (K): -0.940 -0.013 -0.338 -0.173 1.679 0.079 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 56 Average Difference: 0.708 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 63 Average Difference: -0.050 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.786 ppm Count: 57 Average Difference: 0.043 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 61 Average Difference: 0.016 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 58 Average Difference: -0.418 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 56 Average Difference: -0.123 +/- 0.382 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.828 -0.221 RESID -15 (H): C 174.805 174.805 175.514 -0.709 RESID -15 (H): CA 56.098 56.098 56.014 0.084 RESID -15 (H): CB 30.380 30.380 30.821 -0.441 RESID -14 (K): N 122.750 122.750 120.910 1.840 RESID -14 (K): HA 4.243 4.243 4.392 -0.149 RESID -14 (K): C 176.150 176.150 175.401 0.749 RESID -14 (K): CA 56.348 56.348 55.857 0.491 RESID -14 (K): CB 32.985 32.985 32.253 0.732 RESID -14 (K): H 8.354 8.354 8.522 -0.168 RESID -13 (V): N 121.546 121.546 121.730 -0.184 RESID -13 (V): HA 3.978 3.978 4.070 -0.092 RESID -13 (V): C 175.611 175.611 175.675 -0.064 RESID -13 (V): CA 62.148 62.148 62.022 0.126 RESID -13 (V): CB 32.815 32.815 32.811 0.004 RESID -13 (V): H 8.098 8.098 7.581 0.517 RESID -12 (H): N 123.329 123.329 127.536 -4.207 RESID -12 (H): CA 55.526 55.526 56.421 -0.895 RESID -12 (H): CB 30.440 30.440 29.178 1.262 RESID -12 (H): H 8.438 8.438 8.659 -0.221 RESID -7 (H): HA 4.606 4.606 4.643 -0.037 RESID -7 (H): C 174.714 174.714 175.103 -0.389 RESID -7 (H): CA 55.981 55.981 55.496 0.485 RESID -7 (H): CB 29.905 29.905 31.574 -1.669 RESID -6 (M): N 122.431 122.431 118.570 3.861 RESID -6 (M): HA 4.453 4.453 4.721 -0.268 RESID -6 (M): C 176.091 176.091 175.847 0.244 RESID -6 (M): CA 55.658 55.658 54.049 1.609 RESID -6 (M): CB 32.952 32.952 31.914 1.038 RESID -6 (M): H 8.520 8.520 8.812 -0.292 RESID -5 (S): N 116.616 116.616 112.547 4.069 RESID -5 (S): HA 4.444 4.444 3.963 0.481 RESID -5 (S): C 174.462 174.462 174.627 -0.165 RESID -5 (S): CA 58.379 58.379 59.162 -0.783 RESID -5 (S): CB 63.989 63.989 62.453 1.536 RESID -5 (S): H 8.410 8.410 8.509 -0.099 RESID -4 (D): N 122.320 122.320 118.588 3.732 RESID -4 (D): HA 4.602 4.602 4.275 0.327 RESID -4 (D): C 176.198 176.198 176.769 -0.571 RESID -4 (D): CA 54.780 54.780 57.230 -2.450 RESID -4 (D): CB 41.117 41.117 40.771 0.346 RESID -4 (D): H 8.429 8.429 8.656 -0.227 RESID -3 (D): N 119.793 119.793 116.389 3.404 RESID -3 (D): HA 4.564 4.564 4.428 0.136 RESID -3 (D): C 176.246 176.246 177.196 -0.950 RESID -3 (D): CA 54.729 54.729 55.883 -1.154 RESID -3 (D): CB 41.194 41.194 41.342 -0.148 RESID -3 (D): H 8.206 8.206 8.048 0.158 RESID -2 (D): N 120.270 120.270 120.079 0.191 RESID -2 (D): HA 4.567 4.567 4.337 0.230 RESID -2 (D): C 176.053 176.053 176.342 -0.289 RESID -2 (D): CA 54.738 54.738 56.354 -1.616 RESID -2 (D): CB 41.244 41.244 41.377 -0.133 RESID -2 (D): H 8.170 8.170 7.707 0.463 RESID -1 (D): N 120.279 120.279 119.127 1.152 RESID -1 (D): HA 4.590 4.590 4.707 -0.117 RESID -1 (D): C 176.306 176.306 175.614 0.692 RESID -1 (D): CA 54.415 54.415 53.783 0.632 RESID -1 (D): CB 41.104 41.104 41.218 -0.114 RESID -1 (D): H 8.225 8.225 7.771 0.454 RESID 0 (K): N 121.408 121.408 126.925 -5.517 RESID 0 (K): HA 4.385 4.385 4.607 -0.222 RESID 0 (K): C 177.017 177.017 176.682 0.335 RESID 0 (K): CA 56.097 56.097 55.442 0.655 RESID 0 (K): CB 32.969 32.969 32.855 0.114 RESID 0 (K): H 8.251 8.251 8.386 -0.135 RESID 1 (G): N 109.054 109.054 111.362 -2.308 RESID 1 (G): C 173.630 173.630 174.191 -0.561 RESID 1 (G): CA 45.285 45.285 45.645 -0.360 RESID 1 (G): H 8.370 8.370 8.435 -0.065 RESID 2 (I): N 120.862 120.862 122.425 -1.563 RESID 2 (I): HA 4.297 4.297 4.264 0.033 RESID 2 (I): C 175.993 175.993 174.964 1.029 RESID 2 (I): CA 60.832 60.832 60.741 0.091 RESID 2 (I): CB 39.733 39.733 38.568 1.165 RESID 2 (I): H 8.579 8.579 7.805 0.774 RESID 3 (H): N 124.483 124.483 125.298 -0.815 RESID 3 (H): HA 5.234 5.234 4.911 0.323 RESID 3 (H): C 174.751 174.751 174.447 0.304 RESID 3 (H): CA 55.285 55.285 55.468 -0.183 RESID 3 (H): CB 30.076 30.076 30.139 -0.062 RESID 3 (H): H 8.920 8.920 8.469 0.451 RESID 4 (S): N 117.417 117.417 119.468 -2.051 RESID 4 (S): HA 4.712 4.712 4.727 -0.015 RESID 4 (S): C 174.112 174.112 173.526 0.586 RESID 4 (S): CA 56.102 56.102 57.146 -1.044 RESID 4 (S): CB 64.679 64.679 65.116 -0.437 RESID 4 (S): H 8.925 8.925 8.607 0.318 RESID 5 (S): N 114.372 114.372 115.935 -1.563 RESID 5 (S): HA 5.390 5.390 4.685 0.705 RESID 5 (S): C 173.075 173.075 173.193 -0.118 RESID 5 (S): CA 57.153 57.153 57.773 -0.620 RESID 5 (S): CB 65.752 65.752 65.475 0.277 RESID 5 (S): H 8.623 8.623 8.307 0.316 RESID 6 (V): N 121.311 121.311 122.319 -1.008 RESID 6 (V): HA 4.169 4.169 4.104 0.065 RESID 6 (V): C 175.872 175.872 175.944 -0.072 RESID 6 (V): CA 62.746 62.746 62.653 0.093 RESID 6 (V): CB 31.497 31.497 32.050 -0.553 RESID 6 (V): H 8.384 8.384 8.508 -0.124 RESID 7 (K): N 128.341 128.341 129.291 -0.950 RESID 7 (K): HA 4.965 4.965 4.765 0.200 RESID 7 (K): C 174.655 174.655 174.759 -0.104 RESID 7 (K): CA 53.609 53.609 53.597 0.012 RESID 7 (K): CB 36.574 36.574 35.154 1.419 RESID 7 (K): H 9.042 9.042 8.713 0.329 RESID 8 (R): N 120.527 120.527 121.337 -0.810 RESID 8 (R): HA 4.364 4.364 4.728 -0.364 RESID 8 (R): C 174.148 174.148 175.518 -1.370 RESID 8 (R): CA 56.176 56.176 55.815 0.361 RESID 8 (R): CB 31.506 31.506 31.759 -0.253 RESID 8 (R): H 8.791 8.791 8.653 0.138 RESID 9 (W): N 131.164 131.164 130.486 0.678 RESID 9 (W): HA 4.652 4.652 4.722 -0.070 RESID 9 (W): C 176.351 176.351 175.878 0.473 RESID 9 (W): CA 53.037 53.037 54.883 -1.846 RESID 9 (W): CB 28.066 28.066 29.461 -1.395 RESID 9 (W): H 8.994 8.994 9.189 -0.195 RESID 10 (G): N 117.757 117.757 118.211 -0.454 RESID 10 (G): C 173.798 173.798 173.592 0.206 RESID 10 (G): CA 47.324 47.324 46.634 0.690 RESID 10 (G): H 9.134 9.134 8.274 0.860 RESID 11 (N): N 125.396 125.396 121.445 3.951 RESID 11 (N): HA 4.769 4.769 4.781 -0.012 RESID 11 (N): C 175.190 175.190 174.374 0.816 RESID 11 (N): CA 52.742 52.742 52.245 0.497 RESID 11 (N): CB 39.310 39.310 38.230 1.080 RESID 11 (N): H 8.667 8.667 8.432 0.235 RESID 12 (S): N 115.939 115.939 117.317 -1.378 RESID 12 (S): HA 5.038 5.038 4.891 0.147 RESID 12 (S): CA 56.293 56.293 55.036 1.257 RESID 12 (S): CB 65.254 65.254 65.041 0.213 RESID 12 (S): H 7.798 7.798 7.820 -0.022 RESID 13 (P): HA 4.863 4.863 4.845 0.018 RESID 13 (P): C 177.322 177.322 175.894 1.428 RESID 13 (P): CA 62.129 62.129 62.893 -0.764 RESID 13 (P): CB 32.618 32.618 31.680 0.938 RESID 14 (A): N 125.096 125.096 128.545 -3.449 RESID 14 (A): HA 5.289 5.289 4.944 0.345 RESID 14 (A): C 174.888 174.888 175.395 -0.507 RESID 14 (A): CA 51.770 51.770 51.006 0.764 RESID 14 (A): CB 24.271 24.271 22.890 1.381 RESID 14 (A): H 9.419 9.419 9.166 0.253 RESID 15 (V): N 116.316 116.316 123.205 -6.889 RESID 15 (V): HA 4.741 4.741 4.275 0.466 RESID 15 (V): C 175.375 175.375 175.939 -0.564 RESID 15 (V): CA 59.832 59.832 61.054 -1.222 RESID 15 (V): CB 35.541 35.541 33.328 2.213 RESID 15 (V): H 8.491 8.491 8.555 -0.064 RESID 16 (R): N 125.595 125.595 126.317 -0.722 RESID 16 (R): HA 4.733 4.733 4.340 0.393 RESID 16 (R): C 176.071 176.071 175.253 0.818 RESID 16 (R): CA 56.204 56.204 55.913 0.291 RESID 16 (R): CB 30.493 30.493 30.423 0.070 RESID 16 (R): H 8.812 8.812 8.517 0.295 RESID 17 (I): N 123.572 123.572 127.135 -3.563 RESID 17 (I): HA 4.395 4.395 4.368 0.027 RESID 17 (I): CA 56.591 56.591 56.914 -0.323 RESID 17 (I): CB 38.781 38.781 37.988 0.793 RESID 17 (I): H 8.020 8.020 8.344 -0.324 RESID 18 (P): HA 4.391 4.391 4.457 -0.066 RESID 18 (P): C 177.860 177.860 177.589 0.271 RESID 18 (P): CA 62.868 62.868 62.672 0.196 RESID 18 (P): CB 32.836 32.836 32.314 0.522 RESID 19 (A): N 128.602 128.602 128.517 0.085 RESID 19 (A): HA 3.938 3.938 3.981 -0.043 RESID 19 (A): C 180.059 180.059 179.773 0.286 RESID 19 (A): CA 55.875 55.875 55.110 0.765 RESID 19 (A): CB 18.300 18.300 18.201 0.099 RESID 19 (A): H 8.975 8.975 8.760 0.215 RESID 20 (T): N 108.352 108.352 115.385 -7.033 RESID 20 (T): HA 4.041 4.041 3.996 0.045 RESID 20 (T): C 177.381 177.381 176.456 0.925 RESID 20 (T): CA 64.688 64.688 66.101 -1.413 RESID 20 (T): CB 68.155 68.155 68.388 -0.233 RESID 20 (T): H 8.263 8.263 8.186 0.077 RESID 21 (L): N 121.199 121.199 121.617 -0.418 RESID 21 (L): HA 4.226 4.226 4.155 0.071 RESID 21 (L): C 178.002 178.002 178.761 -0.759 RESID 21 (L): CA 56.943 56.943 57.410 -0.467 RESID 21 (L): CB 41.032 41.032 41.236 -0.204 RESID 21 (L): H 7.040 7.040 7.691 -0.651 RESID 22 (M): N 117.150 117.150 118.159 -1.009 RESID 22 (M): HA 4.019 4.019 3.936 0.083 RESID 22 (M): C 178.951 178.951 178.823 0.128 RESID 22 (M): CA 57.881 57.881 58.436 -0.555 RESID 22 (M): CB 30.803 30.803 31.109 -0.306 RESID 22 (M): H 7.415 7.415 8.190 -0.775 RESID 23 (Q): N 116.690 116.690 117.387 -0.697 RESID 23 (Q): HA 4.160 4.160 4.030 0.130 RESID 23 (Q): C 179.589 179.589 178.841 0.748 RESID 23 (Q): CA 58.515 58.515 58.596 -0.081 RESID 23 (Q): CB 28.288 28.288 28.451 -0.163 RESID 23 (Q): H 7.953 7.953 8.110 -0.157 RESID 24 (A): N 122.104 122.104 121.570 0.534 RESID 24 (A): HA 4.108 4.108 4.206 -0.098 RESID 24 (A): C 179.010 179.010 178.499 0.511 RESID 24 (A): CA 54.745 54.745 54.320 0.425 RESID 24 (A): CB 18.719 18.719 18.863 -0.144 RESID 24 (A): H 7.617 7.617 7.550 0.067 RESID 25 (L): N 115.630 115.630 117.112 -1.482 RESID 25 (L): HA 4.306 4.306 4.421 -0.115 RESID 25 (L): C 175.862 175.862 176.273 -0.411 RESID 25 (L): CA 54.009 54.009 54.583 -0.574 RESID 25 (L): CB 43.617 43.617 42.515 1.102 RESID 25 (L): H 7.381 7.381 8.191 -0.810 RESID 26 (N): N 118.019 118.019 114.026 3.993 RESID 26 (N): HA 4.289 4.289 4.321 -0.032 RESID 26 (N): C 173.478 173.478 174.385 -0.907 RESID 26 (N): CA 54.193 54.193 54.589 -0.396 RESID 26 (N): CB 37.358 37.358 36.895 0.463 RESID 26 (N): H 7.966 7.966 7.693 0.273 RESID 27 (L): N 118.539 118.539 115.352 3.187 RESID 27 (L): HA 4.583 4.583 4.766 -0.183 RESID 27 (L): C 174.995 174.995 174.841 0.154 RESID 27 (L): CA 53.740 53.740 53.800 -0.060 RESID 27 (L): CB 46.165 46.165 43.841 2.324 RESID 27 (L): H 8.023 8.023 7.759 0.264 RESID 28 (N): N 121.416 121.416 117.664 3.752 RESID 28 (N): HA 4.880 4.880 4.908 -0.028 RESID 28 (N): C 174.980 174.980 174.452 0.528 RESID 28 (N): CA 51.344 51.344 51.497 -0.153 RESID 28 (N): CB 42.553 42.553 41.271 1.282 RESID 28 (N): H 8.889 8.889 8.336 0.553 RESID 29 (I): N 120.022 120.022 120.832 -0.810 RESID 29 (I): HA 3.327 3.327 4.111 -0.784 RESID 29 (I): C 176.499 176.499 177.071 -0.572 RESID 29 (I): CA 63.244 63.244 62.812 0.432 RESID 29 (I): CB 36.266 36.266 36.923 -0.658 RESID 29 (I): H 8.396 8.396 8.390 0.006 RESID 30 (D): N 121.326 121.326 123.431 -2.105 RESID 30 (D): HA 4.401 4.401 4.407 -0.006 RESID 30 (D): C 175.994 175.994 175.002 0.992 RESID 30 (D): CA 57.943 57.943 54.961 2.982 RESID 30 (D): CB 38.815 38.815 40.441 -1.625 RESID 30 (D): H 9.114 9.114 8.777 0.337 RESID 31 (D): N 121.764 121.764 120.066 1.698 RESID 31 (D): HA 4.693 4.693 4.640 0.053 RESID 31 (D): C 175.904 175.904 175.791 0.113 RESID 31 (D): CA 55.292 55.292 54.178 1.113 RESID 31 (D): CB 41.176 41.176 42.184 -1.008 RESID 31 (D): H 8.056 8.056 7.892 0.164 RESID 32 (E): N 120.895 120.895 124.380 -3.485 RESID 32 (E): HA 4.696 4.696 4.262 0.434 RESID 32 (E): C 176.717 176.717 174.836 1.881 RESID 32 (E): CA 56.409 56.409 56.590 -0.181 RESID 32 (E): CB 31.304 31.304 30.298 1.006 RESID 32 (E): H 8.683 8.683 8.548 0.135 RESID 33 (V): N 114.605 114.605 118.947 -4.342 RESID 33 (V): HA 5.006 5.006 4.754 0.252 RESID 33 (V): C 173.447 173.447 174.699 -1.252 RESID 33 (V): CA 58.428 58.428 59.182 -0.754 RESID 33 (V): CB 35.764 35.764 35.346 0.418 RESID 33 (V): H 8.423 8.423 8.070 0.353 RESID 34 (K): N 122.276 122.276 124.815 -2.539 RESID 34 (K): HA 4.767 4.767 4.588 0.179 RESID 34 (K): C 175.062 175.062 175.489 -0.427 RESID 34 (K): CA 54.652 54.652 55.290 -0.638 RESID 34 (K): CB 34.857 34.857 33.889 0.968 RESID 34 (K): H 8.989 8.989 8.830 0.159 RESID 35 (I): N 124.021 124.021 127.480 -3.459 RESID 35 (I): HA 5.054 5.054 4.976 0.078 RESID 35 (I): C 174.111 174.111 175.557 -1.446 RESID 35 (I): CA 60.238 60.238 60.039 0.199 RESID 35 (I): CB 39.989 39.989 38.116 1.873 RESID 35 (I): H 8.717 8.717 8.724 -0.007 RESID 36 (D): N 126.126 126.126 128.817 -2.691 RESID 36 (D): HA 5.054 5.054 4.970 0.084 RESID 36 (D): C 173.496 173.496 174.558 -1.062 RESID 36 (D): CA 52.243 52.243 52.982 -0.739 RESID 36 (D): CB 45.280 45.280 43.899 1.381 RESID 36 (D): H 8.948 8.948 8.823 0.125 RESID 37 (L): N 123.664 123.664 124.747 -1.083 RESID 37 (L): HA 5.201 5.201 5.141 0.060 RESID 37 (L): C 175.865 175.865 176.155 -0.290 RESID 37 (L): CA 54.061 54.061 53.969 0.092 RESID 37 (L): CB 44.306 44.306 42.569 1.737 RESID 37 (L): H 8.629 8.629 8.635 -0.006 RESID 38 (V): N 126.795 126.795 126.811 -0.016 RESID 38 (V): HA 4.189 4.189 4.316 -0.127 RESID 38 (V): C 175.379 175.379 175.235 0.144 RESID 38 (V): CA 61.480 61.480 61.737 -0.257 RESID 38 (V): CB 35.102 35.102 34.877 0.225 RESID 38 (V): H 8.772 8.772 8.908 -0.136 RESID 39 (D): N 127.355 127.355 126.647 0.708 RESID 39 (D): HA 4.221 4.221 4.301 -0.080 RESID 39 (D): C 175.944 175.944 176.858 -0.914 RESID 39 (D): CA 55.224 55.224 55.664 -0.440 RESID 39 (D): CB 40.006 40.006 40.595 -0.589 RESID 39 (D): H 9.154 9.154 9.240 -0.086 RESID 40 (G): N 103.124 103.124 102.553 0.571 RESID 40 (G): C 172.842 172.842 173.683 -0.841 RESID 40 (G): CA 46.062 46.062 45.079 0.983 RESID 40 (G): H 8.425 8.425 8.351 0.074 RESID 41 (K): N 117.155 117.155 119.412 -2.257 RESID 41 (K): HA 4.745 4.745 4.718 0.027 RESID 41 (K): C 174.385 174.385 174.706 -0.321 RESID 41 (K): CA 54.490 54.490 53.546 0.944 RESID 41 (K): CB 35.244 35.244 35.109 0.135 RESID 41 (K): H 7.676 7.676 8.020 -0.344 RESID 42 (L): N 119.938 119.938 122.102 -2.164 RESID 42 (L): HA 5.066 5.066 4.471 0.595 RESID 42 (L): C 174.895 174.895 176.588 -1.693 RESID 42 (L): CA 53.560 53.560 54.324 -0.764 RESID 42 (L): CB 43.448 43.448 42.310 1.138 RESID 42 (L): H 8.585 8.585 8.591 -0.006 RESID 43 (I): N 123.764 123.764 127.362 -3.598 RESID 43 (I): HA 4.925 4.925 4.237 0.688 RESID 43 (I): C 175.893 175.893 174.541 1.352 RESID 43 (I): CA 59.287 59.287 60.096 -0.809 RESID 43 (I): CB 39.178 39.178 39.093 0.085 RESID 43 (I): H 9.075 9.075 9.070 0.005 RESID 44 (I): N 126.815 126.815 130.204 -3.389 RESID 44 (I): HA 4.956 4.956 4.644 0.312 RESID 44 (I): C 174.230 174.230 175.403 -1.173 RESID 44 (I): CA 60.218 60.218 59.736 0.482 RESID 44 (I): CB 39.161 39.161 38.877 0.284 RESID 44 (I): H 9.411 9.411 8.548 0.863 RESID 45 (E): N 126.742 126.742 129.826 -3.084 RESID 45 (E): HA 5.174 5.174 4.910 0.264 RESID 45 (E): CA 51.951 51.951 52.312 -0.361 RESID 45 (E): CB 33.866 33.866 32.420 1.446 RESID 45 (E): H 8.929 8.929 9.110 -0.181 RESID 46 (P): HA 4.552 4.552 4.383 0.169 RESID 46 (P): C 175.856 175.856 176.260 -0.404 RESID 46 (P): CA 63.215 63.215 63.060 0.155 RESID 46 (P): CB 32.438 32.438 32.300 0.138 RESID 47 (V): N 123.846 123.846 122.956 0.890 RESID 47 (V): HA 4.017 4.017 4.215 -0.198 RESID 47 (V): C 175.776 175.776 175.340 0.436 RESID 47 (V): CA 62.656 62.656 61.372 1.284 RESID 47 (V): CB 32.271 32.271 32.438 -0.167 RESID 47 (V): H 7.893 7.893 8.284 -0.391 RESID 48 (R): N 126.674 126.674 128.623 -1.949 RESID 48 (R): HA 4.406 4.406 4.408 -0.002 RESID 48 (R): C 175.887 175.887 176.055 -0.168 RESID 48 (R): CA 55.520 55.520 56.096 -0.576 RESID 48 (R): CB 30.801 30.801 31.063 -0.262 RESID 48 (R): H 8.646 8.646 8.611 0.035 RESID 49 (K): N 124.176 124.176 123.803 0.373 RESID 49 (K): HA 4.359 4.359 4.461 -0.102 RESID 49 (K): C 175.579 175.579 176.225 -0.646 RESID 49 (K): CA 56.170 56.170 56.031 0.139 RESID 49 (K): CB 33.218 33.218 32.008 1.210 RESID 49 (K): H 8.563 8.563 8.467 0.096 N HA C CA CB H RESID -14 (K): 1.840 -0.149 0.749 0.491 0.732 -0.168 RESID -13 (V): -0.184 -0.092 -0.064 0.126 0.004 0.517 RESID -12 (H): -4.207 ----- ----- -0.895 1.262 -0.221 RESID -7 (H): ----- -0.037 -0.389 0.485 -1.669 ----- RESID -6 (M): 3.861 -0.268 0.244 1.609 1.038 -0.292 RESID -5 (S): 4.069 0.481 -0.165 -0.783 1.536 -0.099 RESID -4 (D): 3.732 0.327 -0.571 -2.450 0.346 -0.227 RESID -3 (D): 3.404 0.136 -0.950 -1.154 -0.148 0.158 RESID -2 (D): 0.191 0.230 -0.289 -1.616 -0.133 0.463 RESID -1 (D): 1.152 -0.117 0.692 0.632 -0.114 0.454 RESID 0 (K): -5.517 -0.222 0.335 0.655 0.114 -0.135 RESID 1 (G): -2.308 ----- -0.561 -0.360 ----- -0.065 RESID 2 (I): -1.563 0.033 1.029 0.091 1.165 0.774 RESID 3 (H): -0.815 0.323 0.304 -0.183 -0.062 0.451 RESID 4 (S): -2.051 -0.015 0.586 -1.044 -0.437 0.318 RESID 5 (S): -1.563 0.705 -0.118 -0.620 0.277 0.316 RESID 6 (V): -1.008 0.065 -0.072 0.093 -0.553 -0.124 RESID 7 (K): -0.950 0.200 -0.104 0.012 1.419 0.329 RESID 8 (R): -0.810 -0.364 -1.370 0.361 -0.253 0.138 RESID 9 (W): 0.678 -0.070 0.473 -1.846 -1.395 -0.195 RESID 10 (G): -0.454 ----- 0.206 0.690 ----- 0.860 RESID 11 (N): 3.951 -0.012 0.816 0.497 1.080 0.235 RESID 12 (S): -1.378 0.147 ----- 1.257 0.213 -0.022 RESID 13 (P): ----- 0.018 1.428 -0.764 0.938 ----- RESID 14 (A): -3.449 0.345 -0.507 0.764 1.381 0.253 RESID 15 (V): -6.889 0.466 -0.564 -1.222 2.213 -0.064 RESID 16 (R): -0.722 0.393 0.818 0.291 0.070 0.295 RESID 17 (I): -3.563 0.027 ----- -0.323 0.793 -0.324 RESID 18 (P): ----- -0.066 0.271 0.196 0.522 ----- RESID 19 (A): 0.085 -0.043 0.286 0.765 0.099 0.215 RESID 20 (T): -7.033 0.045 0.925 -1.413 -0.233 0.077 RESID 21 (L): -0.418 0.071 -0.759 -0.467 -0.204 -0.651 RESID 22 (M): -1.009 0.083 0.128 -0.555 -0.306 -0.775 RESID 23 (Q): -0.697 0.130 0.748 -0.081 -0.163 -0.157 RESID 24 (A): 0.534 -0.098 0.511 0.425 -0.144 0.067 RESID 25 (L): -1.482 -0.115 -0.411 -0.574 1.102 -0.810 RESID 26 (N): 3.993 -0.032 -0.907 -0.396 0.463 0.273 RESID 27 (L): 3.187 -0.183 0.154 -0.060 2.324 0.264 RESID 28 (N): 3.752 -0.028 0.528 -0.153 1.282 0.553 RESID 29 (I): -0.810 -0.784 -0.572 0.432 -0.658 0.006 RESID 30 (D): -2.105 -0.006 0.992 2.982 -1.625 0.337 RESID 31 (D): 1.698 0.053 0.113 1.113 -1.008 0.164 RESID 32 (E): -3.485 0.434 1.881 -0.181 1.006 0.135 RESID 33 (V): -4.342 0.252 -1.252 -0.754 0.418 0.353 RESID 34 (K): -2.539 0.179 -0.427 -0.638 0.968 0.159 RESID 35 (I): -3.459 0.078 -1.446 0.199 1.873 -0.007 RESID 36 (D): -2.691 0.084 -1.062 -0.739 1.381 0.125 RESID 37 (L): -1.083 0.060 -0.290 0.092 1.737 -0.006 RESID 38 (V): -0.016 -0.127 0.144 -0.257 0.225 -0.136 RESID 39 (D): 0.708 -0.080 -0.914 -0.440 -0.589 -0.086 RESID 40 (G): 0.571 ----- -0.841 0.983 ----- 0.074 RESID 41 (K): -2.257 0.027 -0.321 0.944 0.135 -0.344 RESID 42 (L): -2.164 0.595 -1.693 -0.764 1.138 -0.006 RESID 43 (I): -3.598 0.688 1.352 -0.809 0.085 0.005 RESID 44 (I): -3.389 0.312 -1.173 0.482 0.284 0.863 RESID 45 (E): -3.084 0.264 ----- -0.361 1.446 -0.181 RESID 46 (P): ----- 0.169 -0.404 0.155 0.138 ----- RESID 47 (V): 0.890 -0.198 0.436 1.284 -0.167 -0.391 RESID 48 (R): -1.949 -0.002 -0.168 -0.576 -0.262 0.035 RESID 49 (K): 0.373 -0.102 -0.646 0.139 1.210 0.096 DATA CS_STAT_INFO N RMS: 2.762 ppm Count: 56 Average Difference: 0.828 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 63 Average Difference: -0.079 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.764 ppm Count: 57 Average Difference: 0.063 +/- 0.769 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 61 Average Difference: 0.068 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 58 Average Difference: -0.377 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 56 Average Difference: -0.069 +/- 0.345 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.697 -0.090 RESID -15 (H): C 174.805 174.805 174.405 0.400 RESID -15 (H): CA 56.098 56.098 56.657 -0.559 RESID -15 (H): CB 30.380 30.380 31.269 -0.889 RESID -14 (K): N 122.750 122.750 127.556 -4.806 RESID -14 (K): HA 4.243 4.243 4.335 -0.092 RESID -14 (K): C 176.150 176.150 176.490 -0.340 RESID -14 (K): CA 56.348 56.348 55.337 1.011 RESID -14 (K): CB 32.985 32.985 31.535 1.450 RESID -14 (K): H 8.354 8.354 8.280 0.074 RESID -13 (V): N 121.546 121.546 121.671 -0.125 RESID -13 (V): HA 3.978 3.978 4.268 -0.290 RESID -13 (V): C 175.611 175.611 176.297 -0.686 RESID -13 (V): CA 62.148 62.148 62.248 -0.100 RESID -13 (V): CB 32.815 32.815 32.628 0.187 RESID -13 (V): H 8.098 8.098 7.978 0.120 RESID -12 (H): N 123.329 123.329 127.452 -4.123 RESID -12 (H): CA 55.526 55.526 56.168 -0.642 RESID -12 (H): CB 30.440 30.440 28.541 1.899 RESID -12 (H): H 8.438 8.438 8.754 -0.316 RESID -7 (H): HA 4.606 4.606 4.595 0.011 RESID -7 (H): C 174.714 174.714 174.876 -0.162 RESID -7 (H): CA 55.981 55.981 54.818 1.163 RESID -7 (H): CB 29.905 29.905 31.437 -1.532 RESID -6 (M): N 122.431 122.431 126.000 -3.569 RESID -6 (M): HA 4.453 4.453 4.324 0.129 RESID -6 (M): C 176.091 176.091 176.970 -0.879 RESID -6 (M): CA 55.658 55.658 55.407 0.251 RESID -6 (M): CB 32.952 32.952 31.453 1.499 RESID -6 (M): H 8.520 8.520 8.734 -0.214 RESID -5 (S): N 116.616 116.616 117.981 -1.365 RESID -5 (S): HA 4.444 4.444 4.232 0.212 RESID -5 (S): C 174.462 174.462 175.367 -0.905 RESID -5 (S): CA 58.379 58.379 60.929 -2.550 RESID -5 (S): CB 63.989 63.989 62.911 1.077 RESID -5 (S): H 8.410 8.410 8.359 0.051 RESID -4 (D): N 122.320 122.320 118.432 3.888 RESID -4 (D): HA 4.602 4.602 4.374 0.228 RESID -4 (D): C 176.198 176.198 176.751 -0.553 RESID -4 (D): CA 54.780 54.780 56.257 -1.477 RESID -4 (D): CB 41.117 41.117 40.152 0.965 RESID -4 (D): H 8.429 8.429 8.613 -0.184 RESID -3 (D): N 119.793 119.793 119.616 0.177 RESID -3 (D): HA 4.564 4.564 4.555 0.009 RESID -3 (D): C 176.246 176.246 177.109 -0.863 RESID -3 (D): CA 54.729 54.729 56.070 -1.341 RESID -3 (D): CB 41.194 41.194 41.794 -0.600 RESID -3 (D): H 8.206 8.206 7.583 0.623 RESID -2 (D): N 120.270 120.270 118.442 1.828 RESID -2 (D): HA 4.567 4.567 4.523 0.044 RESID -2 (D): C 176.053 176.053 176.130 -0.077 RESID -2 (D): CA 54.738 54.738 54.752 -0.014 RESID -2 (D): CB 41.244 41.244 41.516 -0.272 RESID -2 (D): H 8.170 8.170 7.902 0.268 RESID -1 (D): N 120.279 120.279 120.493 -0.214 RESID -1 (D): HA 4.590 4.590 4.541 0.049 RESID -1 (D): C 176.306 176.306 176.046 0.260 RESID -1 (D): CA 54.415 54.415 54.276 0.139 RESID -1 (D): CB 41.104 41.104 40.082 1.022 RESID -1 (D): H 8.225 8.225 7.916 0.309 RESID 0 (K): N 121.408 121.408 123.208 -1.800 RESID 0 (K): HA 4.385 4.385 4.456 -0.071 RESID 0 (K): C 177.017 177.017 176.817 0.200 RESID 0 (K): CA 56.097 56.097 55.813 0.284 RESID 0 (K): CB 32.969 32.969 33.227 -0.258 RESID 0 (K): H 8.251 8.251 8.119 0.132 RESID 1 (G): N 109.054 109.054 110.958 -1.904 RESID 1 (G): C 173.630 173.630 174.291 -0.661 RESID 1 (G): CA 45.285 45.285 44.637 0.648 RESID 1 (G): H 8.370 8.370 8.001 0.369 RESID 2 (I): N 120.862 120.862 122.974 -2.112 RESID 2 (I): HA 4.297 4.297 3.768 0.529 RESID 2 (I): C 175.993 175.993 176.497 -0.504 RESID 2 (I): CA 60.832 60.832 61.920 -1.088 RESID 2 (I): CB 39.733 39.733 38.430 1.303 RESID 2 (I): H 8.579 8.579 7.493 1.086 RESID 3 (H): N 124.483 124.483 126.319 -1.836 RESID 3 (H): HA 5.234 5.234 4.600 0.634 RESID 3 (H): C 174.751 174.751 174.487 0.264 RESID 3 (H): CA 55.285 55.285 57.214 -1.929 RESID 3 (H): CB 30.076 30.076 30.508 -0.432 RESID 3 (H): H 8.920 8.920 8.597 0.323 RESID 4 (S): N 117.417 117.417 118.838 -1.421 RESID 4 (S): HA 4.712 4.712 4.910 -0.198 RESID 4 (S): C 174.112 174.112 173.243 0.869 RESID 4 (S): CA 56.102 56.102 57.779 -1.677 RESID 4 (S): CB 64.679 64.679 64.846 -0.167 RESID 4 (S): H 8.925 8.925 8.684 0.241 RESID 5 (S): N 114.372 114.372 115.989 -1.617 RESID 5 (S): HA 5.390 5.390 4.749 0.641 RESID 5 (S): C 173.075 173.075 172.751 0.324 RESID 5 (S): CA 57.153 57.153 58.035 -0.882 RESID 5 (S): CB 65.752 65.752 64.944 0.808 RESID 5 (S): H 8.623 8.623 8.003 0.620 RESID 6 (V): N 121.311 121.311 122.598 -1.287 RESID 6 (V): HA 4.169 4.169 4.033 0.136 RESID 6 (V): C 175.872 175.872 175.933 -0.061 RESID 6 (V): CA 62.746 62.746 62.809 -0.063 RESID 6 (V): CB 31.497 31.497 31.735 -0.238 RESID 6 (V): H 8.384 8.384 8.535 -0.151 RESID 7 (K): N 128.341 128.341 129.170 -0.829 RESID 7 (K): HA 4.965 4.965 4.758 0.207 RESID 7 (K): C 174.655 174.655 174.923 -0.268 RESID 7 (K): CA 53.609 53.609 53.871 -0.262 RESID 7 (K): CB 36.574 36.574 35.151 1.423 RESID 7 (K): H 9.042 9.042 8.680 0.362 RESID 8 (R): N 120.527 120.527 121.644 -1.117 RESID 8 (R): HA 4.364 4.364 4.578 -0.214 RESID 8 (R): C 174.148 174.148 175.507 -1.359 RESID 8 (R): CA 56.176 56.176 56.029 0.147 RESID 8 (R): CB 31.506 31.506 31.095 0.411 RESID 8 (R): H 8.791 8.791 8.697 0.094 RESID 9 (W): N 131.164 131.164 130.715 0.449 RESID 9 (W): HA 4.652 4.652 4.664 -0.012 RESID 9 (W): C 176.351 176.351 175.999 0.352 RESID 9 (W): CA 53.037 53.037 54.917 -1.880 RESID 9 (W): CB 28.066 28.066 28.875 -0.809 RESID 9 (W): H 8.994 8.994 9.027 -0.033 RESID 10 (G): N 117.757 117.757 118.366 -0.609 RESID 10 (G): C 173.798 173.798 174.039 -0.241 RESID 10 (G): CA 47.324 47.324 46.311 1.013 RESID 10 (G): H 9.134 9.134 8.072 1.062 RESID 11 (N): N 125.396 125.396 123.946 1.450 RESID 11 (N): HA 4.769 4.769 4.987 -0.218 RESID 11 (N): C 175.190 175.190 174.179 1.011 RESID 11 (N): CA 52.742 52.742 52.417 0.325 RESID 11 (N): CB 39.310 39.310 38.849 0.461 RESID 11 (N): H 8.667 8.667 8.588 0.079 RESID 12 (S): N 115.939 115.939 116.641 -0.702 RESID 12 (S): HA 5.038 5.038 4.921 0.117 RESID 12 (S): CA 56.293 56.293 55.859 0.434 RESID 12 (S): CB 65.254 65.254 65.132 0.122 RESID 12 (S): H 7.798 7.798 7.626 0.172 RESID 13 (P): HA 4.863 4.863 4.906 -0.043 RESID 13 (P): C 177.322 177.322 176.066 1.256 RESID 13 (P): CA 62.129 62.129 62.688 -0.559 RESID 13 (P): CB 32.618 32.618 31.906 0.712 RESID 14 (A): N 125.096 125.096 128.813 -3.717 RESID 14 (A): HA 5.289 5.289 4.859 0.430 RESID 14 (A): C 174.888 174.888 175.349 -0.461 RESID 14 (A): CA 51.770 51.770 51.415 0.355 RESID 14 (A): CB 24.271 24.271 22.752 1.519 RESID 14 (A): H 9.419 9.419 9.158 0.261 RESID 15 (V): N 116.316 116.316 121.745 -5.429 RESID 15 (V): HA 4.741 4.741 4.400 0.341 RESID 15 (V): C 175.375 175.375 176.211 -0.836 RESID 15 (V): CA 59.832 59.832 61.007 -1.175 RESID 15 (V): CB 35.541 35.541 33.473 2.068 RESID 15 (V): H 8.491 8.491 8.535 -0.044 RESID 16 (R): N 125.595 125.595 126.301 -0.706 RESID 16 (R): HA 4.733 4.733 4.311 0.422 RESID 16 (R): C 176.071 176.071 175.310 0.761 RESID 16 (R): CA 56.204 56.204 56.176 0.028 RESID 16 (R): CB 30.493 30.493 30.805 -0.312 RESID 16 (R): H 8.812 8.812 8.682 0.130 RESID 17 (I): N 123.572 123.572 126.738 -3.166 RESID 17 (I): HA 4.395 4.395 4.355 0.040 RESID 17 (I): CA 56.591 56.591 57.977 -1.386 RESID 17 (I): CB 38.781 38.781 38.840 -0.059 RESID 17 (I): H 8.020 8.020 8.313 -0.293 RESID 18 (P): HA 4.391 4.391 4.515 -0.124 RESID 18 (P): C 177.860 177.860 177.562 0.298 RESID 18 (P): CA 62.868 62.868 62.423 0.445 RESID 18 (P): CB 32.836 32.836 32.381 0.455 RESID 19 (A): N 128.602 128.602 126.779 1.823 RESID 19 (A): HA 3.938 3.938 4.029 -0.091 RESID 19 (A): C 180.059 180.059 179.551 0.508 RESID 19 (A): CA 55.875 55.875 54.901 0.973 RESID 19 (A): CB 18.300 18.300 18.092 0.208 RESID 19 (A): H 8.975 8.975 8.732 0.243 RESID 20 (T): N 108.352 108.352 114.911 -6.559 RESID 20 (T): HA 4.041 4.041 4.050 -0.009 RESID 20 (T): C 177.381 177.381 176.398 0.983 RESID 20 (T): CA 64.688 64.688 65.990 -1.302 RESID 20 (T): CB 68.155 68.155 68.243 -0.088 RESID 20 (T): H 8.263 8.263 8.250 0.013 RESID 21 (L): N 121.199 121.199 121.466 -0.267 RESID 21 (L): HA 4.226 4.226 4.184 0.042 RESID 21 (L): C 178.002 178.002 178.717 -0.715 RESID 21 (L): CA 56.943 56.943 57.065 -0.122 RESID 21 (L): CB 41.032 41.032 41.131 -0.099 RESID 21 (L): H 7.040 7.040 7.708 -0.668 RESID 22 (M): N 117.150 117.150 118.137 -0.987 RESID 22 (M): HA 4.019 4.019 3.875 0.144 RESID 22 (M): C 178.951 178.951 178.550 0.401 RESID 22 (M): CA 57.881 57.881 59.974 -2.093 RESID 22 (M): CB 30.803 30.803 32.130 -1.327 RESID 22 (M): H 7.415 7.415 7.915 -0.500 RESID 23 (Q): N 116.690 116.690 116.628 0.062 RESID 23 (Q): HA 4.160 4.160 4.111 0.049 RESID 23 (Q): C 179.589 179.589 178.199 1.390 RESID 23 (Q): CA 58.515 58.515 58.153 0.362 RESID 23 (Q): CB 28.288 28.288 28.499 -0.211 RESID 23 (Q): H 7.953 7.953 7.776 0.177 RESID 24 (A): N 122.104 122.104 121.264 0.840 RESID 24 (A): HA 4.108 4.108 4.245 -0.137 RESID 24 (A): C 179.010 179.010 178.167 0.843 RESID 24 (A): CA 54.745 54.745 54.304 0.441 RESID 24 (A): CB 18.719 18.719 19.137 -0.418 RESID 24 (A): H 7.617 7.617 7.594 0.023 RESID 25 (L): N 115.630 115.630 115.955 -0.325 RESID 25 (L): HA 4.306 4.306 4.423 -0.117 RESID 25 (L): C 175.862 175.862 176.265 -0.403 RESID 25 (L): CA 54.009 54.009 54.408 -0.400 RESID 25 (L): CB 43.617 43.617 42.540 1.077 RESID 25 (L): H 7.381 7.381 7.463 -0.082 RESID 26 (N): N 118.019 118.019 114.219 3.800 RESID 26 (N): HA 4.289 4.289 4.390 -0.101 RESID 26 (N): C 173.478 173.478 174.680 -1.202 RESID 26 (N): CA 54.193 54.193 54.359 -0.166 RESID 26 (N): CB 37.358 37.358 37.306 0.052 RESID 26 (N): H 7.966 7.966 7.640 0.326 RESID 27 (L): N 118.539 118.539 115.013 3.526 RESID 27 (L): HA 4.583 4.583 4.656 -0.073 RESID 27 (L): C 174.995 174.995 175.258 -0.263 RESID 27 (L): CA 53.740 53.740 54.057 -0.317 RESID 27 (L): CB 46.165 46.165 43.306 2.859 RESID 27 (L): H 8.023 8.023 7.853 0.170 RESID 28 (N): N 121.416 121.416 116.695 4.721 RESID 28 (N): HA 4.880 4.880 4.873 0.007 RESID 28 (N): C 174.980 174.980 175.059 -0.079 RESID 28 (N): CA 51.344 51.344 51.367 -0.023 RESID 28 (N): CB 42.553 42.553 40.882 1.671 RESID 28 (N): H 8.889 8.889 8.341 0.548 RESID 29 (I): N 120.022 120.022 121.239 -1.217 RESID 29 (I): HA 3.327 3.327 4.147 -0.820 RESID 29 (I): C 176.499 176.499 176.271 0.228 RESID 29 (I): CA 63.244 63.244 62.277 0.967 RESID 29 (I): CB 36.266 36.266 37.279 -1.013 RESID 29 (I): H 8.396 8.396 8.466 -0.070 RESID 30 (D): N 121.326 121.326 121.808 -0.482 RESID 30 (D): HA 4.401 4.401 4.363 0.038 RESID 30 (D): C 175.994 175.994 175.135 0.859 RESID 30 (D): CA 57.943 57.943 55.233 2.710 RESID 30 (D): CB 38.815 38.815 40.371 -1.556 RESID 30 (D): H 9.114 9.114 8.800 0.315 RESID 31 (D): N 121.764 121.764 121.373 0.391 RESID 31 (D): HA 4.693 4.693 4.623 0.070 RESID 31 (D): C 175.904 175.904 176.171 -0.267 RESID 31 (D): CA 55.292 55.292 54.448 0.844 RESID 31 (D): CB 41.176 41.176 41.785 -0.610 RESID 31 (D): H 8.056 8.056 7.720 0.336 RESID 32 (E): N 120.895 120.895 125.391 -4.496 RESID 32 (E): HA 4.696 4.696 4.370 0.326 RESID 32 (E): C 176.717 176.717 174.857 1.860 RESID 32 (E): CA 56.409 56.409 55.791 0.618 RESID 32 (E): CB 31.304 31.304 30.273 1.031 RESID 32 (E): H 8.683 8.683 8.742 -0.059 RESID 33 (V): N 114.605 114.605 116.201 -1.596 RESID 33 (V): HA 5.006 5.006 4.408 0.598 RESID 33 (V): C 173.447 173.447 174.691 -1.244 RESID 33 (V): CA 58.428 58.428 59.362 -0.934 RESID 33 (V): CB 35.764 35.764 35.065 0.699 RESID 33 (V): H 8.423 8.423 8.084 0.339 RESID 34 (K): N 122.276 122.276 124.354 -2.078 RESID 34 (K): HA 4.767 4.767 4.613 0.154 RESID 34 (K): C 175.062 175.062 175.409 -0.347 RESID 34 (K): CA 54.652 54.652 55.195 -0.543 RESID 34 (K): CB 34.857 34.857 34.011 0.846 RESID 34 (K): H 8.989 8.989 8.521 0.468 RESID 35 (I): N 124.021 124.021 127.747 -3.726 RESID 35 (I): HA 5.054 5.054 4.600 0.454 RESID 35 (I): C 174.111 174.111 175.550 -1.439 RESID 35 (I): CA 60.238 60.238 60.237 0.000 RESID 35 (I): CB 39.989 39.989 37.889 2.100 RESID 35 (I): H 8.717 8.717 8.803 -0.086 RESID 36 (D): N 126.126 126.126 128.984 -2.858 RESID 36 (D): HA 5.054 5.054 4.919 0.135 RESID 36 (D): C 173.496 173.496 174.596 -1.100 RESID 36 (D): CA 52.243 52.243 53.761 -1.518 RESID 36 (D): CB 45.280 45.280 43.234 2.046 RESID 36 (D): H 8.948 8.948 8.444 0.504 RESID 37 (L): N 123.664 123.664 125.441 -1.777 RESID 37 (L): HA 5.201 5.201 4.948 0.253 RESID 37 (L): C 175.865 175.865 175.869 -0.004 RESID 37 (L): CA 54.061 54.061 54.294 -0.233 RESID 37 (L): CB 44.306 44.306 42.664 1.642 RESID 37 (L): H 8.629 8.629 8.662 -0.033 RESID 38 (V): N 126.795 126.795 126.129 0.666 RESID 38 (V): HA 4.189 4.189 4.328 -0.139 RESID 38 (V): C 175.379 175.379 175.044 0.335 RESID 38 (V): CA 61.480 61.480 61.757 -0.277 RESID 38 (V): CB 35.102 35.102 34.734 0.368 RESID 38 (V): H 8.772 8.772 8.900 -0.128 RESID 39 (D): N 127.355 127.355 127.901 -0.546 RESID 39 (D): HA 4.221 4.221 4.322 -0.101 RESID 39 (D): C 175.944 175.944 176.360 -0.416 RESID 39 (D): CA 55.224 55.224 54.681 0.543 RESID 39 (D): CB 40.006 40.006 40.369 -0.363 RESID 39 (D): H 9.154 9.154 9.188 -0.034 RESID 40 (G): N 103.124 103.124 102.894 0.230 RESID 40 (G): C 172.842 172.842 173.557 -0.715 RESID 40 (G): CA 46.062 46.062 44.989 1.073 RESID 40 (G): H 8.425 8.425 8.362 0.063 RESID 41 (K): N 117.155 117.155 119.825 -2.670 RESID 41 (K): HA 4.745 4.745 4.588 0.157 RESID 41 (K): C 174.385 174.385 174.892 -0.507 RESID 41 (K): CA 54.490 54.490 54.291 0.199 RESID 41 (K): CB 35.244 35.244 35.160 0.084 RESID 41 (K): H 7.676 7.676 7.839 -0.163 RESID 42 (L): N 119.938 119.938 126.157 -6.219 RESID 42 (L): HA 5.066 5.066 4.390 0.676 RESID 42 (L): C 174.895 174.895 176.434 -1.539 RESID 42 (L): CA 53.560 53.560 54.735 -1.175 RESID 42 (L): CB 43.448 43.448 42.376 1.072 RESID 42 (L): H 8.585 8.585 8.605 -0.020 RESID 43 (I): N 123.764 123.764 126.275 -2.511 RESID 43 (I): HA 4.925 4.925 4.313 0.612 RESID 43 (I): C 175.893 175.893 174.114 1.779 RESID 43 (I): CA 59.287 59.287 59.111 0.176 RESID 43 (I): CB 39.178 39.178 37.394 1.784 RESID 43 (I): H 9.075 9.075 8.838 0.237 RESID 44 (I): N 126.815 126.815 129.383 -2.568 RESID 44 (I): HA 4.956 4.956 4.549 0.407 RESID 44 (I): C 174.230 174.230 175.924 -1.694 RESID 44 (I): CA 60.218 60.218 59.983 0.234 RESID 44 (I): CB 39.161 39.161 38.545 0.616 RESID 44 (I): H 9.411 9.411 8.502 0.909 RESID 45 (E): N 126.742 126.742 128.751 -2.009 RESID 45 (E): HA 5.174 5.174 4.916 0.258 RESID 45 (E): CA 51.951 51.951 52.869 -0.918 RESID 45 (E): CB 33.866 33.866 31.882 1.984 RESID 45 (E): H 8.929 8.929 8.451 0.478 RESID 46 (P): HA 4.552 4.552 4.521 0.031 RESID 46 (P): C 175.856 175.856 176.016 -0.160 RESID 46 (P): CA 63.215 63.215 62.027 1.188 RESID 46 (P): CB 32.438 32.438 32.833 -0.395 RESID 47 (V): N 123.846 123.846 120.561 3.285 RESID 47 (V): HA 4.017 4.017 4.326 -0.309 RESID 47 (V): C 175.776 175.776 175.424 0.352 RESID 47 (V): CA 62.656 62.656 60.773 1.883 RESID 47 (V): CB 32.271 32.271 31.499 0.772 RESID 47 (V): H 7.893 7.893 8.329 -0.435 RESID 48 (R): N 126.674 126.674 128.334 -1.660 RESID 48 (R): HA 4.406 4.406 4.286 0.120 RESID 48 (R): C 175.887 175.887 175.598 0.289 RESID 48 (R): CA 55.520 55.520 56.181 -0.661 RESID 48 (R): CB 30.801 30.801 31.314 -0.513 RESID 48 (R): H 8.646 8.646 8.566 0.080 RESID 49 (K): N 124.176 124.176 124.627 -0.451 RESID 49 (K): HA 4.359 4.359 4.306 0.053 RESID 49 (K): C 175.579 175.579 175.914 -0.335 RESID 49 (K): CA 56.170 56.170 56.275 -0.105 RESID 49 (K): CB 33.218 33.218 31.822 1.396 RESID 49 (K): H 8.563 8.563 8.341 0.222 N HA C CA CB H RESID -14 (K): -4.806 -0.092 -0.340 1.011 1.450 0.074 RESID -13 (V): -0.125 -0.290 -0.686 -0.100 0.187 0.120 RESID -12 (H): -4.123 ----- ----- -0.642 1.899 -0.316 RESID -7 (H): ----- 0.011 -0.162 1.163 -1.532 ----- RESID -6 (M): -3.569 0.129 -0.879 0.251 1.499 -0.214 RESID -5 (S): -1.365 0.212 -0.905 -2.550 1.077 0.051 RESID -4 (D): 3.888 0.228 -0.553 -1.477 0.965 -0.184 RESID -3 (D): 0.177 0.009 -0.863 -1.341 -0.600 0.623 RESID -2 (D): 1.828 0.044 -0.077 -0.014 -0.272 0.268 RESID -1 (D): -0.214 0.049 0.260 0.139 1.022 0.309 RESID 0 (K): -1.800 -0.071 0.200 0.284 -0.258 0.132 RESID 1 (G): -1.904 ----- -0.661 0.648 ----- 0.369 RESID 2 (I): -2.112 0.529 -0.504 -1.088 1.303 1.086 RESID 3 (H): -1.836 0.634 0.264 -1.929 -0.432 0.323 RESID 4 (S): -1.421 -0.198 0.869 -1.677 -0.167 0.241 RESID 5 (S): -1.617 0.641 0.324 -0.882 0.808 0.620 RESID 6 (V): -1.287 0.136 -0.061 -0.063 -0.238 -0.151 RESID 7 (K): -0.829 0.207 -0.268 -0.262 1.423 0.362 RESID 8 (R): -1.117 -0.214 -1.359 0.147 0.411 0.094 RESID 9 (W): 0.449 -0.012 0.352 -1.880 -0.809 -0.033 RESID 10 (G): -0.609 ----- -0.241 1.013 ----- 1.062 RESID 11 (N): 1.450 -0.218 1.011 0.325 0.461 0.079 RESID 12 (S): -0.702 0.117 ----- 0.434 0.122 0.172 RESID 13 (P): ----- -0.043 1.256 -0.559 0.712 ----- RESID 14 (A): -3.717 0.430 -0.461 0.355 1.519 0.261 RESID 15 (V): -5.429 0.341 -0.836 -1.175 2.068 -0.044 RESID 16 (R): -0.706 0.422 0.761 0.028 -0.312 0.130 RESID 17 (I): -3.166 0.040 ----- -1.386 -0.059 -0.293 RESID 18 (P): ----- -0.124 0.298 0.445 0.455 ----- RESID 19 (A): 1.823 -0.091 0.508 0.973 0.208 0.243 RESID 20 (T): -6.559 -0.009 0.983 -1.302 -0.088 0.013 RESID 21 (L): -0.267 0.042 -0.715 -0.122 -0.099 -0.668 RESID 22 (M): -0.987 0.144 0.401 -2.093 -1.327 -0.500 RESID 23 (Q): 0.062 0.049 1.390 0.362 -0.211 0.177 RESID 24 (A): 0.840 -0.137 0.843 0.441 -0.418 0.023 RESID 25 (L): -0.325 -0.117 -0.403 -0.400 1.077 -0.082 RESID 26 (N): 3.800 -0.101 -1.202 -0.166 0.052 0.326 RESID 27 (L): 3.526 -0.073 -0.263 -0.317 2.859 0.170 RESID 28 (N): 4.721 0.007 -0.079 -0.023 1.671 0.548 RESID 29 (I): -1.217 -0.820 0.228 0.967 -1.013 -0.070 RESID 30 (D): -0.482 0.038 0.859 2.710 -1.556 0.315 RESID 31 (D): 0.391 0.070 -0.267 0.844 -0.610 0.336 RESID 32 (E): -4.496 0.326 1.860 0.618 1.031 -0.059 RESID 33 (V): -1.596 0.598 -1.244 -0.934 0.699 0.339 RESID 34 (K): -2.078 0.154 -0.347 -0.543 0.846 0.468 RESID 35 (I): -3.726 0.454 -1.439 0.000 2.100 -0.086 RESID 36 (D): -2.858 0.135 -1.100 -1.518 2.046 0.504 RESID 37 (L): -1.777 0.253 -0.004 -0.233 1.642 -0.033 RESID 38 (V): 0.666 -0.139 0.335 -0.277 0.368 -0.128 RESID 39 (D): -0.546 -0.101 -0.416 0.543 -0.363 -0.034 RESID 40 (G): 0.230 ----- -0.715 1.073 ----- 0.063 RESID 41 (K): -2.670 0.157 -0.507 0.199 0.084 -0.163 RESID 42 (L): -6.219 0.676 -1.539 -1.175 1.072 -0.020 RESID 43 (I): -2.511 0.612 1.779 0.176 1.784 0.237 RESID 44 (I): -2.568 0.407 -1.694 0.234 0.616 0.909 RESID 45 (E): -2.009 0.258 ----- -0.918 1.984 0.478 RESID 46 (P): ----- 0.031 -0.160 1.188 -0.395 ----- RESID 47 (V): 3.285 -0.309 0.352 1.883 0.772 -0.435 RESID 48 (R): -1.660 0.120 0.289 -0.661 -0.513 0.080 RESID 49 (K): -0.451 0.053 -0.335 -0.105 1.396 0.222 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 56 Average Difference: 1.077 +/- 2.401 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 63 Average Difference: -0.097 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.803 ppm Count: 57 Average Difference: 0.096 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 61 Average Difference: 0.163 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 58 Average Difference: -0.475 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 56 Average Difference: -0.148 +/- 0.340 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.865 -0.258 RESID -15 (H): C 174.805 174.805 174.609 0.196 RESID -15 (H): CA 56.098 56.098 55.484 0.614 RESID -15 (H): CB 30.380 30.380 31.401 -1.021 RESID -14 (K): N 122.750 122.750 119.826 2.924 RESID -14 (K): HA 4.243 4.243 4.552 -0.309 RESID -14 (K): C 176.150 176.150 175.952 0.198 RESID -14 (K): CA 56.348 56.348 54.863 1.485 RESID -14 (K): CB 32.985 32.985 34.515 -1.530 RESID -14 (K): H 8.354 8.354 8.084 0.270 RESID -13 (V): N 121.546 121.546 123.353 -1.807 RESID -13 (V): HA 3.978 3.978 3.979 -0.001 RESID -13 (V): C 175.611 175.611 175.670 -0.059 RESID -13 (V): CA 62.148 62.148 62.145 0.003 RESID -13 (V): CB 32.815 32.815 31.453 1.362 RESID -13 (V): H 8.098 8.098 8.315 -0.217 RESID -12 (H): N 123.329 123.329 126.049 -2.720 RESID -12 (H): CA 55.526 55.526 56.397 -0.871 RESID -12 (H): CB 30.440 30.440 29.890 0.550 RESID -12 (H): H 8.438 8.438 8.325 0.113 RESID -7 (H): HA 4.606 4.606 4.830 -0.224 RESID -7 (H): C 174.714 174.714 173.970 0.744 RESID -7 (H): CA 55.981 55.981 53.663 2.318 RESID -7 (H): CB 29.905 29.905 30.572 -0.667 RESID -6 (M): N 122.431 122.431 126.487 -4.056 RESID -6 (M): HA 4.453 4.453 4.626 -0.173 RESID -6 (M): C 176.091 176.091 176.201 -0.110 RESID -6 (M): CA 55.658 55.658 56.884 -1.226 RESID -6 (M): CB 32.952 32.952 31.508 1.444 RESID -6 (M): H 8.520 8.520 8.892 -0.372 RESID -5 (S): N 116.616 116.616 119.066 -2.450 RESID -5 (S): HA 4.444 4.444 4.488 -0.044 RESID -5 (S): C 174.462 174.462 173.909 0.553 RESID -5 (S): CA 58.379 58.379 60.023 -1.644 RESID -5 (S): CB 63.989 63.989 64.703 -0.714 RESID -5 (S): H 8.410 8.410 9.221 -0.811 RESID -4 (D): N 122.320 122.320 122.907 -0.587 RESID -4 (D): HA 4.602 4.602 4.667 -0.065 RESID -4 (D): C 176.198 176.198 177.446 -1.248 RESID -4 (D): CA 54.780 54.780 55.759 -0.979 RESID -4 (D): CB 41.117 41.117 41.331 -0.214 RESID -4 (D): H 8.429 8.429 7.839 0.590 RESID -3 (D): N 119.793 119.793 119.630 0.163 RESID -3 (D): HA 4.564 4.564 4.380 0.184 RESID -3 (D): C 176.246 176.246 176.977 -0.731 RESID -3 (D): CA 54.729 54.729 56.741 -2.012 RESID -3 (D): CB 41.194 41.194 40.813 0.381 RESID -3 (D): H 8.206 8.206 8.444 -0.238 RESID -2 (D): N 120.270 120.270 116.726 3.544 RESID -2 (D): HA 4.567 4.567 4.638 -0.071 RESID -2 (D): C 176.053 176.053 175.604 0.449 RESID -2 (D): CA 54.738 54.738 54.552 0.186 RESID -2 (D): CB 41.244 41.244 42.157 -0.913 RESID -2 (D): H 8.170 8.170 8.168 0.002 RESID -1 (D): N 120.279 120.279 120.994 -0.715 RESID -1 (D): HA 4.590 4.590 4.634 -0.044 RESID -1 (D): C 176.306 176.306 175.492 0.814 RESID -1 (D): CA 54.415 54.415 54.102 0.313 RESID -1 (D): CB 41.104 41.104 40.344 0.760 RESID -1 (D): H 8.225 8.225 7.814 0.411 RESID 0 (K): N 121.408 121.408 122.604 -1.196 RESID 0 (K): HA 4.385 4.385 4.643 -0.258 RESID 0 (K): C 177.017 177.017 175.752 1.265 RESID 0 (K): CA 56.097 56.097 56.053 0.044 RESID 0 (K): CB 32.969 32.969 33.176 -0.207 RESID 0 (K): H 8.251 8.251 7.917 0.334 RESID 1 (G): N 109.054 109.054 108.734 0.320 RESID 1 (G): C 173.630 173.630 173.464 0.166 RESID 1 (G): CA 45.285 45.285 45.606 -0.321 RESID 1 (G): H 8.370 8.370 8.049 0.321 RESID 2 (I): N 120.862 120.862 122.404 -1.542 RESID 2 (I): HA 4.297 4.297 4.275 0.022 RESID 2 (I): C 175.993 175.993 175.580 0.413 RESID 2 (I): CA 60.832 60.832 61.068 -0.236 RESID 2 (I): CB 39.733 39.733 38.618 1.115 RESID 2 (I): H 8.579 8.579 7.901 0.679 RESID 3 (H): N 124.483 124.483 127.926 -3.443 RESID 3 (H): HA 5.234 5.234 4.761 0.473 RESID 3 (H): C 174.751 174.751 174.962 -0.211 RESID 3 (H): CA 55.285 55.285 55.821 -0.536 RESID 3 (H): CB 30.076 30.076 29.605 0.471 RESID 3 (H): H 8.920 8.920 8.821 0.099 RESID 4 (S): N 117.417 117.417 120.420 -3.003 RESID 4 (S): HA 4.712 4.712 4.831 -0.119 RESID 4 (S): C 174.112 174.112 173.438 0.674 RESID 4 (S): CA 56.102 56.102 57.546 -1.444 RESID 4 (S): CB 64.679 64.679 64.648 0.031 RESID 4 (S): H 8.925 8.925 8.317 0.608 RESID 5 (S): N 114.372 114.372 116.052 -1.680 RESID 5 (S): HA 5.390 5.390 4.638 0.752 RESID 5 (S): C 173.075 173.075 172.704 0.371 RESID 5 (S): CA 57.153 57.153 57.946 -0.793 RESID 5 (S): CB 65.752 65.752 64.892 0.860 RESID 5 (S): H 8.623 8.623 8.079 0.544 RESID 6 (V): N 121.311 121.311 122.015 -0.704 RESID 6 (V): HA 4.169 4.169 4.143 0.026 RESID 6 (V): C 175.872 175.872 176.111 -0.239 RESID 6 (V): CA 62.746 62.746 62.737 0.009 RESID 6 (V): CB 31.497 31.497 31.944 -0.447 RESID 6 (V): H 8.384 8.384 8.595 -0.211 RESID 7 (K): N 128.341 128.341 128.892 -0.551 RESID 7 (K): HA 4.965 4.965 4.805 0.160 RESID 7 (K): C 174.655 174.655 174.843 -0.188 RESID 7 (K): CA 53.609 53.609 53.720 -0.111 RESID 7 (K): CB 36.574 36.574 35.249 1.325 RESID 7 (K): H 9.042 9.042 8.871 0.171 RESID 8 (R): N 120.527 120.527 121.199 -0.672 RESID 8 (R): HA 4.364 4.364 4.722 -0.358 RESID 8 (R): C 174.148 174.148 175.619 -1.471 RESID 8 (R): CA 56.176 56.176 55.895 0.281 RESID 8 (R): CB 31.506 31.506 31.664 -0.158 RESID 8 (R): H 8.791 8.791 8.651 0.140 RESID 9 (W): N 131.164 131.164 130.677 0.487 RESID 9 (W): HA 4.652 4.652 4.719 -0.067 RESID 9 (W): C 176.351 176.351 175.880 0.471 RESID 9 (W): CA 53.037 53.037 54.798 -1.761 RESID 9 (W): CB 28.066 28.066 29.268 -1.202 RESID 9 (W): H 8.994 8.994 9.141 -0.147 RESID 10 (G): N 117.757 117.757 118.393 -0.636 RESID 10 (G): C 173.798 173.798 173.915 -0.117 RESID 10 (G): CA 47.324 47.324 46.424 0.900 RESID 10 (G): H 9.134 9.134 8.170 0.964 RESID 11 (N): N 125.396 125.396 124.111 1.285 RESID 11 (N): HA 4.769 4.769 4.938 -0.169 RESID 11 (N): C 175.190 175.190 173.984 1.206 RESID 11 (N): CA 52.742 52.742 52.681 0.061 RESID 11 (N): CB 39.310 39.310 39.467 -0.156 RESID 11 (N): H 8.667 8.667 8.518 0.149 RESID 12 (S): N 115.939 115.939 116.919 -0.980 RESID 12 (S): HA 5.038 5.038 4.839 0.199 RESID 12 (S): CA 56.293 56.293 55.859 0.434 RESID 12 (S): CB 65.254 65.254 65.668 -0.414 RESID 12 (S): H 7.798 7.798 7.781 0.017 RESID 13 (P): HA 4.863 4.863 4.971 -0.108 RESID 13 (P): C 177.322 177.322 176.055 1.267 RESID 13 (P): CA 62.129 62.129 62.400 -0.271 RESID 13 (P): CB 32.618 32.618 32.032 0.586 RESID 14 (A): N 125.096 125.096 128.564 -3.468 RESID 14 (A): HA 5.289 5.289 4.942 0.347 RESID 14 (A): C 174.888 174.888 175.375 -0.487 RESID 14 (A): CA 51.770 51.770 51.368 0.402 RESID 14 (A): CB 24.271 24.271 22.959 1.312 RESID 14 (A): H 9.419 9.419 9.126 0.293 RESID 15 (V): N 116.316 116.316 122.611 -6.295 RESID 15 (V): HA 4.741 4.741 4.339 0.402 RESID 15 (V): C 175.375 175.375 176.035 -0.660 RESID 15 (V): CA 59.832 59.832 61.041 -1.209 RESID 15 (V): CB 35.541 35.541 33.284 2.257 RESID 15 (V): H 8.491 8.491 8.559 -0.068 RESID 16 (R): N 125.595 125.595 126.813 -1.218 RESID 16 (R): HA 4.733 4.733 4.287 0.446 RESID 16 (R): C 176.071 176.071 175.169 0.902 RESID 16 (R): CA 56.204 56.204 56.160 0.044 RESID 16 (R): CB 30.493 30.493 30.621 -0.128 RESID 16 (R): H 8.812 8.812 8.700 0.112 RESID 17 (I): N 123.572 123.572 127.252 -3.680 RESID 17 (I): HA 4.395 4.395 4.384 0.011 RESID 17 (I): CA 56.591 56.591 57.769 -1.178 RESID 17 (I): CB 38.781 38.781 38.620 0.161 RESID 17 (I): H 8.020 8.020 8.230 -0.210 RESID 18 (P): HA 4.391 4.391 4.476 -0.085 RESID 18 (P): C 177.860 177.860 177.423 0.437 RESID 18 (P): CA 62.868 62.868 62.511 0.357 RESID 18 (P): CB 32.836 32.836 32.572 0.264 RESID 19 (A): N 128.602 128.602 127.488 1.114 RESID 19 (A): HA 3.938 3.938 3.993 -0.055 RESID 19 (A): C 180.059 180.059 179.539 0.520 RESID 19 (A): CA 55.875 55.875 55.158 0.717 RESID 19 (A): CB 18.300 18.300 18.193 0.107 RESID 19 (A): H 8.975 8.975 8.796 0.179 RESID 20 (T): N 108.352 108.352 115.071 -6.719 RESID 20 (T): HA 4.041 4.041 4.002 0.039 RESID 20 (T): C 177.381 177.381 176.171 1.210 RESID 20 (T): CA 64.688 64.688 66.781 -2.093 RESID 20 (T): CB 68.155 68.155 68.378 -0.223 RESID 20 (T): H 8.263 8.263 8.277 -0.014 RESID 21 (L): N 121.199 121.199 121.347 -0.148 RESID 21 (L): HA 4.226 4.226 4.275 -0.049 RESID 21 (L): C 178.002 178.002 178.242 -0.240 RESID 21 (L): CA 56.943 56.943 56.885 0.058 RESID 21 (L): CB 41.032 41.032 41.159 -0.127 RESID 21 (L): H 7.040 7.040 7.873 -0.833 RESID 22 (M): N 117.150 117.150 119.059 -1.909 RESID 22 (M): HA 4.019 4.019 3.954 0.065 RESID 22 (M): C 178.951 178.951 178.802 0.149 RESID 22 (M): CA 57.881 57.881 58.803 -0.922 RESID 22 (M): CB 30.803 30.803 31.347 -0.544 RESID 22 (M): H 7.415 7.415 7.907 -0.492 RESID 23 (Q): N 116.690 116.690 117.129 -0.439 RESID 23 (Q): HA 4.160 4.160 4.111 0.049 RESID 23 (Q): C 179.589 179.589 178.940 0.649 RESID 23 (Q): CA 58.515 58.515 58.540 -0.025 RESID 23 (Q): CB 28.288 28.288 28.259 0.028 RESID 23 (Q): H 7.953 7.953 8.451 -0.498 RESID 24 (A): N 122.104 122.104 121.702 0.402 RESID 24 (A): HA 4.108 4.108 4.089 0.019 RESID 24 (A): C 179.010 179.010 178.460 0.550 RESID 24 (A): CA 54.745 54.745 54.505 0.240 RESID 24 (A): CB 18.719 18.719 18.893 -0.174 RESID 24 (A): H 7.617 7.617 7.542 0.075 RESID 25 (L): N 115.630 115.630 114.510 1.120 RESID 25 (L): HA 4.306 4.306 4.380 -0.074 RESID 25 (L): C 175.862 175.862 176.070 -0.208 RESID 25 (L): CA 54.009 54.009 53.802 0.207 RESID 25 (L): CB 43.617 43.617 42.447 1.170 RESID 25 (L): H 7.381 7.381 7.610 -0.229 RESID 26 (N): N 118.019 118.019 118.251 -0.232 RESID 26 (N): HA 4.289 4.289 4.375 -0.086 RESID 26 (N): C 173.478 173.478 174.333 -0.855 RESID 26 (N): CA 54.193 54.193 54.055 0.138 RESID 26 (N): CB 37.358 37.358 36.927 0.431 RESID 26 (N): H 7.966 7.966 7.481 0.485 RESID 27 (L): N 118.539 118.539 114.739 3.800 RESID 27 (L): HA 4.583 4.583 4.828 -0.245 RESID 27 (L): C 174.995 174.995 174.383 0.612 RESID 27 (L): CA 53.740 53.740 53.310 0.430 RESID 27 (L): CB 46.165 46.165 44.493 1.671 RESID 27 (L): H 8.023 8.023 7.833 0.190 RESID 28 (N): N 121.416 121.416 116.533 4.883 RESID 28 (N): HA 4.880 4.880 4.918 -0.038 RESID 28 (N): C 174.980 174.980 174.546 0.434 RESID 28 (N): CA 51.344 51.344 52.030 -0.686 RESID 28 (N): CB 42.553 42.553 41.666 0.887 RESID 28 (N): H 8.889 8.889 8.381 0.508 RESID 29 (I): N 120.022 120.022 121.241 -1.219 RESID 29 (I): HA 3.327 3.327 4.116 -0.789 RESID 29 (I): C 176.499 176.499 177.003 -0.504 RESID 29 (I): CA 63.244 63.244 62.676 0.568 RESID 29 (I): CB 36.266 36.266 37.214 -0.948 RESID 29 (I): H 8.396 8.396 8.414 -0.018 RESID 30 (D): N 121.326 121.326 122.783 -1.457 RESID 30 (D): HA 4.401 4.401 4.403 -0.002 RESID 30 (D): C 175.994 175.994 175.049 0.945 RESID 30 (D): CA 57.943 57.943 55.157 2.786 RESID 30 (D): CB 38.815 38.815 40.533 -1.718 RESID 30 (D): H 9.114 9.114 8.761 0.353 RESID 31 (D): N 121.764 121.764 120.191 1.573 RESID 31 (D): HA 4.693 4.693 4.738 -0.045 RESID 31 (D): C 175.904 175.904 176.281 -0.377 RESID 31 (D): CA 55.292 55.292 54.047 1.246 RESID 31 (D): CB 41.176 41.176 42.059 -0.883 RESID 31 (D): H 8.056 8.056 7.811 0.245 RESID 32 (E): N 120.895 120.895 122.847 -1.952 RESID 32 (E): HA 4.696 4.696 4.416 0.280 RESID 32 (E): C 176.717 176.717 175.281 1.436 RESID 32 (E): CA 56.409 56.409 56.089 0.320 RESID 32 (E): CB 31.304 31.304 30.834 0.471 RESID 32 (E): H 8.683 8.683 8.589 0.094 RESID 33 (V): N 114.605 114.605 115.026 -0.421 RESID 33 (V): HA 5.006 5.006 4.491 0.515 RESID 33 (V): C 173.447 173.447 174.836 -1.389 RESID 33 (V): CA 58.428 58.428 59.784 -1.356 RESID 33 (V): CB 35.764 35.764 35.475 0.289 RESID 33 (V): H 8.423 8.423 8.166 0.257 RESID 34 (K): N 122.276 122.276 124.432 -2.156 RESID 34 (K): HA 4.767 4.767 4.531 0.236 RESID 34 (K): C 175.062 175.062 175.147 -0.085 RESID 34 (K): CA 54.652 54.652 55.452 -0.800 RESID 34 (K): CB 34.857 34.857 33.353 1.504 RESID 34 (K): H 8.989 8.989 8.780 0.209 RESID 35 (I): N 124.021 124.021 128.240 -4.219 RESID 35 (I): HA 5.054 5.054 4.481 0.573 RESID 35 (I): C 174.111 174.111 175.640 -1.529 RESID 35 (I): CA 60.238 60.238 60.538 -0.300 RESID 35 (I): CB 39.989 39.989 37.613 2.376 RESID 35 (I): H 8.717 8.717 8.769 -0.052 RESID 36 (D): N 126.126 126.126 129.503 -3.377 RESID 36 (D): HA 5.054 5.054 4.920 0.134 RESID 36 (D): C 173.496 173.496 174.274 -0.778 RESID 36 (D): CA 52.243 52.243 53.653 -1.410 RESID 36 (D): CB 45.280 45.280 43.932 1.348 RESID 36 (D): H 8.948 8.948 8.770 0.178 RESID 37 (L): N 123.664 123.664 123.918 -0.254 RESID 37 (L): HA 5.201 5.201 5.342 -0.141 RESID 37 (L): C 175.865 175.865 176.187 -0.322 RESID 37 (L): CA 54.061 54.061 54.005 0.056 RESID 37 (L): CB 44.306 44.306 43.997 0.309 RESID 37 (L): H 8.629 8.629 8.548 0.081 RESID 38 (V): N 126.795 126.795 125.768 1.027 RESID 38 (V): HA 4.189 4.189 4.308 -0.119 RESID 38 (V): C 175.379 175.379 175.116 0.263 RESID 38 (V): CA 61.480 61.480 61.667 -0.187 RESID 38 (V): CB 35.102 35.102 34.238 0.864 RESID 38 (V): H 8.772 8.772 8.528 0.244 RESID 39 (D): N 127.355 127.355 127.266 0.089 RESID 39 (D): HA 4.221 4.221 4.308 -0.087 RESID 39 (D): C 175.944 175.944 176.604 -0.660 RESID 39 (D): CA 55.224 55.224 55.341 -0.117 RESID 39 (D): CB 40.006 40.006 40.394 -0.388 RESID 39 (D): H 9.154 9.154 9.086 0.068 RESID 40 (G): N 103.124 103.124 102.224 0.900 RESID 40 (G): C 172.842 172.842 173.633 -0.791 RESID 40 (G): CA 46.062 46.062 45.121 0.941 RESID 40 (G): H 8.425 8.425 8.462 -0.037 RESID 41 (K): N 117.155 117.155 119.749 -2.594 RESID 41 (K): HA 4.745 4.745 4.617 0.128 RESID 41 (K): C 174.385 174.385 175.109 -0.724 RESID 41 (K): CA 54.490 54.490 54.376 0.114 RESID 41 (K): CB 35.244 35.244 35.450 -0.206 RESID 41 (K): H 7.676 7.676 7.692 -0.016 RESID 42 (L): N 119.938 119.938 125.084 -5.146 RESID 42 (L): HA 5.066 5.066 4.419 0.647 RESID 42 (L): C 174.895 174.895 176.356 -1.461 RESID 42 (L): CA 53.560 53.560 54.809 -1.249 RESID 42 (L): CB 43.448 43.448 42.080 1.368 RESID 42 (L): H 8.585 8.585 8.533 0.052 RESID 43 (I): N 123.764 123.764 126.674 -2.910 RESID 43 (I): HA 4.925 4.925 4.293 0.632 RESID 43 (I): C 175.893 175.893 174.560 1.333 RESID 43 (I): CA 59.287 59.287 59.232 0.055 RESID 43 (I): CB 39.178 39.178 37.469 1.709 RESID 43 (I): H 9.075 9.075 8.889 0.186 RESID 44 (I): N 126.815 126.815 129.682 -2.867 RESID 44 (I): HA 4.956 4.956 4.533 0.423 RESID 44 (I): C 174.230 174.230 175.803 -1.573 RESID 44 (I): CA 60.218 60.218 59.984 0.233 RESID 44 (I): CB 39.161 39.161 38.526 0.635 RESID 44 (I): H 9.411 9.411 8.424 0.987 RESID 45 (E): N 126.742 126.742 130.022 -3.280 RESID 45 (E): HA 5.174 5.174 4.897 0.277 RESID 45 (E): CA 51.951 51.951 52.385 -0.434 RESID 45 (E): CB 33.866 33.866 32.207 1.659 RESID 45 (E): H 8.929 8.929 9.043 -0.114 RESID 46 (P): HA 4.552 4.552 4.373 0.179 RESID 46 (P): C 175.856 175.856 176.211 -0.355 RESID 46 (P): CA 63.215 63.215 62.862 0.353 RESID 46 (P): CB 32.438 32.438 32.368 0.070 RESID 47 (V): N 123.846 123.846 123.161 0.685 RESID 47 (V): HA 4.017 4.017 4.139 -0.122 RESID 47 (V): C 175.776 175.776 175.376 0.400 RESID 47 (V): CA 62.656 62.656 61.342 1.314 RESID 47 (V): CB 32.271 32.271 31.899 0.372 RESID 47 (V): H 7.893 7.893 8.110 -0.217 RESID 48 (R): N 126.674 126.674 127.538 -0.864 RESID 48 (R): HA 4.406 4.406 4.249 0.157 RESID 48 (R): C 175.887 175.887 176.017 -0.130 RESID 48 (R): CA 55.520 55.520 56.609 -1.089 RESID 48 (R): CB 30.801 30.801 30.462 0.339 RESID 48 (R): H 8.646 8.646 8.156 0.490 RESID 49 (K): N 124.176 124.176 125.439 -1.263 RESID 49 (K): HA 4.359 4.359 4.514 -0.155 RESID 49 (K): C 175.579 175.579 175.824 -0.245 RESID 49 (K): CA 56.170 56.170 55.744 0.426 RESID 49 (K): CB 33.218 33.218 30.958 2.260 RESID 49 (K): H 8.563 8.563 8.596 -0.033 N HA C CA CB H RESID -14 (K): 2.924 -0.309 0.198 1.485 -1.530 0.270 RESID -13 (V): -1.807 -0.001 -0.059 0.003 1.362 -0.217 RESID -12 (H): -2.720 ----- ----- -0.871 0.550 0.113 RESID -7 (H): ----- -0.224 0.744 2.318 -0.667 ----- RESID -6 (M): -4.056 -0.173 -0.110 -1.226 1.444 -0.372 RESID -5 (S): -2.450 -0.044 0.553 -1.644 -0.714 -0.811 RESID -4 (D): -0.587 -0.065 -1.248 -0.979 -0.214 0.590 RESID -3 (D): 0.163 0.184 -0.731 -2.012 0.381 -0.238 RESID -2 (D): 3.544 -0.071 0.449 0.186 -0.913 0.002 RESID -1 (D): -0.715 -0.044 0.814 0.313 0.760 0.411 RESID 0 (K): -1.196 -0.258 1.265 0.044 -0.207 0.334 RESID 1 (G): 0.320 ----- 0.166 -0.321 ----- 0.321 RESID 2 (I): -1.542 0.022 0.413 -0.236 1.115 0.679 RESID 3 (H): -3.443 0.473 -0.211 -0.536 0.471 0.099 RESID 4 (S): -3.003 -0.119 0.674 -1.444 0.031 0.608 RESID 5 (S): -1.680 0.752 0.371 -0.793 0.860 0.544 RESID 6 (V): -0.704 0.026 -0.239 0.009 -0.447 -0.211 RESID 7 (K): -0.551 0.160 -0.188 -0.111 1.325 0.171 RESID 8 (R): -0.672 -0.358 -1.471 0.281 -0.158 0.140 RESID 9 (W): 0.487 -0.067 0.471 -1.761 -1.202 -0.147 RESID 10 (G): -0.636 ----- -0.117 0.900 ----- 0.964 RESID 11 (N): 1.285 -0.169 1.206 0.061 -0.156 0.149 RESID 12 (S): -0.980 0.199 ----- 0.434 -0.414 0.017 RESID 13 (P): ----- -0.108 1.267 -0.271 0.586 ----- RESID 14 (A): -3.468 0.347 -0.487 0.402 1.312 0.293 RESID 15 (V): -6.295 0.402 -0.660 -1.209 2.257 -0.068 RESID 16 (R): -1.218 0.446 0.902 0.044 -0.128 0.112 RESID 17 (I): -3.680 0.011 ----- -1.178 0.161 -0.210 RESID 18 (P): ----- -0.085 0.437 0.357 0.264 ----- RESID 19 (A): 1.114 -0.055 0.520 0.717 0.107 0.179 RESID 20 (T): -6.719 0.039 1.210 -2.093 -0.223 -0.014 RESID 21 (L): -0.148 -0.049 -0.240 0.058 -0.127 -0.833 RESID 22 (M): -1.909 0.065 0.149 -0.922 -0.544 -0.492 RESID 23 (Q): -0.439 0.049 0.649 -0.025 0.028 -0.498 RESID 24 (A): 0.402 0.019 0.550 0.240 -0.174 0.075 RESID 25 (L): 1.120 -0.074 -0.208 0.207 1.170 -0.229 RESID 26 (N): -0.232 -0.086 -0.855 0.138 0.431 0.485 RESID 27 (L): 3.800 -0.245 0.612 0.430 1.671 0.190 RESID 28 (N): 4.883 -0.038 0.434 -0.686 0.887 0.508 RESID 29 (I): -1.219 -0.789 -0.504 0.568 -0.948 -0.018 RESID 30 (D): -1.457 -0.002 0.945 2.786 -1.718 0.353 RESID 31 (D): 1.573 -0.045 -0.377 1.246 -0.883 0.245 RESID 32 (E): -1.952 0.280 1.436 0.320 0.471 0.094 RESID 33 (V): -0.421 0.515 -1.389 -1.356 0.289 0.257 RESID 34 (K): -2.156 0.236 -0.085 -0.800 1.504 0.209 RESID 35 (I): -4.219 0.573 -1.529 -0.300 2.376 -0.052 RESID 36 (D): -3.377 0.134 -0.778 -1.410 1.348 0.178 RESID 37 (L): -0.254 -0.141 -0.322 0.056 0.309 0.081 RESID 38 (V): 1.027 -0.119 0.263 -0.187 0.864 0.244 RESID 39 (D): 0.089 -0.087 -0.660 -0.117 -0.388 0.068 RESID 40 (G): 0.900 ----- -0.791 0.941 ----- -0.037 RESID 41 (K): -2.594 0.128 -0.724 0.114 -0.206 -0.016 RESID 42 (L): -5.146 0.647 -1.461 -1.249 1.368 0.052 RESID 43 (I): -2.910 0.632 1.333 0.055 1.709 0.186 RESID 44 (I): -2.867 0.423 -1.573 0.233 0.635 0.987 RESID 45 (E): -3.280 0.277 ----- -0.434 1.659 -0.114 RESID 46 (P): ----- 0.179 -0.355 0.353 0.070 ----- RESID 47 (V): 0.685 -0.122 0.400 1.314 0.372 -0.217 RESID 48 (R): -0.864 0.157 -0.130 -1.089 0.339 0.490 RESID 49 (K): -1.263 -0.155 -0.245 0.426 2.260 -0.033 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 56 Average Difference: 1.081 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 63 Average Difference: -0.055 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.774 ppm Count: 57 Average Difference: -0.015 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 61 Average Difference: 0.125 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 58 Average Difference: -0.341 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 56 Average Difference: -0.105 +/- 0.356 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.548 0.059 RESID -15 (H): C 174.805 174.805 174.510 0.295 RESID -15 (H): CA 56.098 56.098 56.120 -0.022 RESID -15 (H): CB 30.380 30.380 30.610 -0.230 RESID -14 (K): N 122.750 122.750 127.250 -4.500 RESID -14 (K): HA 4.243 4.243 4.322 -0.079 RESID -14 (K): C 176.150 176.150 175.381 0.769 RESID -14 (K): CA 56.348 56.348 54.534 1.814 RESID -14 (K): CB 32.985 32.985 32.154 0.832 RESID -14 (K): H 8.354 8.354 8.562 -0.208 RESID -13 (V): N 121.546 121.546 122.090 -0.544 RESID -13 (V): HA 3.978 3.978 3.209 0.769 RESID -13 (V): C 175.611 175.611 175.966 -0.355 RESID -13 (V): CA 62.148 62.148 62.899 -0.751 RESID -13 (V): CB 32.815 32.815 31.923 0.892 RESID -13 (V): H 8.098 8.098 7.627 0.471 RESID -12 (H): N 123.329 123.329 121.564 1.765 RESID -12 (H): CA 55.526 55.526 54.967 0.559 RESID -12 (H): CB 30.440 30.440 29.266 1.174 RESID -12 (H): H 8.438 8.438 8.115 0.323 RESID -7 (H): HA 4.606 4.606 4.789 -0.183 RESID -7 (H): C 174.714 174.714 174.183 0.531 RESID -7 (H): CA 55.981 55.981 55.518 0.463 RESID -7 (H): CB 29.905 29.905 31.409 -1.504 RESID -6 (M): N 122.431 122.431 120.396 2.035 RESID -6 (M): HA 4.453 4.453 4.946 -0.493 RESID -6 (M): C 176.091 176.091 175.065 1.026 RESID -6 (M): CA 55.658 55.658 55.644 0.014 RESID -6 (M): CB 32.952 32.952 34.051 -1.099 RESID -6 (M): H 8.520 8.520 8.730 -0.210 RESID -5 (S): N 116.616 116.616 116.163 0.453 RESID -5 (S): HA 4.444 4.444 4.602 -0.158 RESID -5 (S): C 174.462 174.462 175.169 -0.707 RESID -5 (S): CA 58.379 58.379 59.467 -1.088 RESID -5 (S): CB 63.989 63.989 65.339 -1.350 RESID -5 (S): H 8.410 8.410 8.103 0.307 RESID -4 (D): N 122.320 122.320 122.517 -0.197 RESID -4 (D): HA 4.602 4.602 4.582 0.020 RESID -4 (D): C 176.198 176.198 177.912 -1.714 RESID -4 (D): CA 54.780 54.780 57.299 -2.519 RESID -4 (D): CB 41.117 41.117 40.742 0.375 RESID -4 (D): H 8.429 8.429 8.746 -0.317 RESID -3 (D): N 119.793 119.793 119.753 0.040 RESID -3 (D): HA 4.564 4.564 4.359 0.205 RESID -3 (D): C 176.246 176.246 177.176 -0.930 RESID -3 (D): CA 54.729 54.729 57.319 -2.590 RESID -3 (D): CB 41.194 41.194 40.520 0.673 RESID -3 (D): H 8.206 8.206 8.666 -0.460 RESID -2 (D): N 120.270 120.270 116.393 3.877 RESID -2 (D): HA 4.567 4.567 4.680 -0.113 RESID -2 (D): C 176.053 176.053 175.781 0.272 RESID -2 (D): CA 54.738 54.738 54.890 -0.152 RESID -2 (D): CB 41.244 41.244 40.998 0.246 RESID -2 (D): H 8.170 8.170 8.518 -0.348 RESID -1 (D): N 120.279 120.279 120.802 -0.523 RESID -1 (D): HA 4.590 4.590 4.716 -0.126 RESID -1 (D): C 176.306 176.306 175.773 0.533 RESID -1 (D): CA 54.415 54.415 54.361 0.054 RESID -1 (D): CB 41.104 41.104 41.072 0.033 RESID -1 (D): H 8.225 8.225 7.611 0.614 RESID 0 (K): N 121.408 121.408 125.411 -4.003 RESID 0 (K): HA 4.385 4.385 4.300 0.085 RESID 0 (K): C 177.017 177.017 177.564 -0.547 RESID 0 (K): CA 56.097 56.097 56.237 -0.140 RESID 0 (K): CB 32.969 32.969 33.058 -0.089 RESID 0 (K): H 8.251 8.251 8.095 0.156 RESID 1 (G): N 109.054 109.054 109.888 -0.834 RESID 1 (G): C 173.630 173.630 174.580 -0.950 RESID 1 (G): CA 45.285 45.285 45.116 0.169 RESID 1 (G): H 8.370 8.370 8.369 0.001 RESID 2 (I): N 120.862 120.862 121.244 -0.382 RESID 2 (I): HA 4.297 4.297 3.978 0.319 RESID 2 (I): C 175.993 175.993 175.909 0.084 RESID 2 (I): CA 60.832 60.832 61.496 -0.664 RESID 2 (I): CB 39.733 39.733 37.810 1.923 RESID 2 (I): H 8.579 8.579 8.026 0.553 RESID 3 (H): N 124.483 124.483 127.861 -3.378 RESID 3 (H): HA 5.234 5.234 4.690 0.544 RESID 3 (H): C 174.751 174.751 174.818 -0.067 RESID 3 (H): CA 55.285 55.285 56.225 -0.940 RESID 3 (H): CB 30.076 30.076 30.305 -0.229 RESID 3 (H): H 8.920 8.920 8.809 0.111 RESID 4 (S): N 117.417 117.417 121.005 -3.588 RESID 4 (S): HA 4.712 4.712 4.695 0.017 RESID 4 (S): C 174.112 174.112 173.507 0.605 RESID 4 (S): CA 56.102 56.102 57.824 -1.722 RESID 4 (S): CB 64.679 64.679 65.060 -0.381 RESID 4 (S): H 8.925 8.925 8.730 0.195 RESID 5 (S): N 114.372 114.372 115.444 -1.072 RESID 5 (S): HA 5.390 5.390 4.736 0.654 RESID 5 (S): C 173.075 173.075 172.914 0.161 RESID 5 (S): CA 57.153 57.153 58.124 -0.971 RESID 5 (S): CB 65.752 65.752 64.918 0.834 RESID 5 (S): H 8.623 8.623 8.234 0.389 RESID 6 (V): N 121.311 121.311 124.339 -3.028 RESID 6 (V): HA 4.169 4.169 3.997 0.172 RESID 6 (V): C 175.872 175.872 175.798 0.074 RESID 6 (V): CA 62.746 62.746 62.274 0.472 RESID 6 (V): CB 31.497 31.497 32.346 -0.849 RESID 6 (V): H 8.384 8.384 8.619 -0.235 RESID 7 (K): N 128.341 128.341 128.968 -0.627 RESID 7 (K): HA 4.965 4.965 4.780 0.185 RESID 7 (K): C 174.655 174.655 174.686 -0.031 RESID 7 (K): CA 53.609 53.609 53.559 0.050 RESID 7 (K): CB 36.574 36.574 35.715 0.859 RESID 7 (K): H 9.042 9.042 8.674 0.368 RESID 8 (R): N 120.527 120.527 121.419 -0.892 RESID 8 (R): HA 4.364 4.364 4.717 -0.353 RESID 8 (R): C 174.148 174.148 175.563 -1.415 RESID 8 (R): CA 56.176 56.176 55.934 0.242 RESID 8 (R): CB 31.506 31.506 31.717 -0.211 RESID 8 (R): H 8.791 8.791 8.666 0.125 RESID 9 (W): N 131.164 131.164 130.693 0.471 RESID 9 (W): HA 4.652 4.652 4.768 -0.116 RESID 9 (W): C 176.351 176.351 175.395 0.956 RESID 9 (W): CA 53.037 53.037 55.008 -1.971 RESID 9 (W): CB 28.066 28.066 30.075 -2.009 RESID 9 (W): H 8.994 8.994 9.229 -0.235 RESID 10 (G): N 117.757 117.757 117.955 -0.198 RESID 10 (G): C 173.798 173.798 173.744 0.054 RESID 10 (G): CA 47.324 47.324 46.722 0.602 RESID 10 (G): H 9.134 9.134 8.369 0.765 RESID 11 (N): N 125.396 125.396 122.703 2.693 RESID 11 (N): HA 4.769 4.769 4.812 -0.043 RESID 11 (N): C 175.190 175.190 174.529 0.661 RESID 11 (N): CA 52.742 52.742 52.562 0.180 RESID 11 (N): CB 39.310 39.310 38.534 0.776 RESID 11 (N): H 8.667 8.667 8.449 0.218 RESID 12 (S): N 115.939 115.939 116.437 -0.498 RESID 12 (S): HA 5.038 5.038 4.859 0.179 RESID 12 (S): CA 56.293 56.293 55.392 0.900 RESID 12 (S): CB 65.254 65.254 64.291 0.963 RESID 12 (S): H 7.798 7.798 7.769 0.029 RESID 13 (P): HA 4.863 4.863 4.754 0.109 RESID 13 (P): C 177.322 177.322 176.090 1.232 RESID 13 (P): CA 62.129 62.129 62.959 -0.830 RESID 13 (P): CB 32.618 32.618 31.271 1.347 RESID 14 (A): N 125.096 125.096 129.797 -4.701 RESID 14 (A): HA 5.289 5.289 4.878 0.411 RESID 14 (A): C 174.888 174.888 175.432 -0.544 RESID 14 (A): CA 51.770 51.770 51.332 0.438 RESID 14 (A): CB 24.271 24.271 22.529 1.742 RESID 14 (A): H 9.419 9.419 9.189 0.230 RESID 15 (V): N 116.316 116.316 123.356 -7.040 RESID 15 (V): HA 4.741 4.741 4.332 0.409 RESID 15 (V): C 175.375 175.375 176.391 -1.016 RESID 15 (V): CA 59.832 59.832 61.377 -1.545 RESID 15 (V): CB 35.541 35.541 33.439 2.102 RESID 15 (V): H 8.491 8.491 8.584 -0.093 RESID 16 (R): N 125.595 125.595 127.410 -1.815 RESID 16 (R): HA 4.733 4.733 4.320 0.413 RESID 16 (R): C 176.071 176.071 175.886 0.185 RESID 16 (R): CA 56.204 56.204 55.561 0.643 RESID 16 (R): CB 30.493 30.493 29.893 0.600 RESID 16 (R): H 8.812 8.812 8.545 0.267 RESID 17 (I): N 123.572 123.572 127.146 -3.574 RESID 17 (I): HA 4.395 4.395 4.262 0.133 RESID 17 (I): CA 56.591 56.591 58.199 -1.608 RESID 17 (I): CB 38.781 38.781 38.693 0.088 RESID 17 (I): H 8.020 8.020 8.167 -0.147 RESID 18 (P): HA 4.391 4.391 4.405 -0.014 RESID 18 (P): C 177.860 177.860 177.246 0.614 RESID 18 (P): CA 62.868 62.868 62.786 0.082 RESID 18 (P): CB 32.836 32.836 32.234 0.602 RESID 19 (A): N 128.602 128.602 128.983 -0.381 RESID 19 (A): HA 3.938 3.938 4.026 -0.088 RESID 19 (A): C 180.059 180.059 179.413 0.646 RESID 19 (A): CA 55.875 55.875 54.964 0.911 RESID 19 (A): CB 18.300 18.300 18.242 0.058 RESID 19 (A): H 8.975 8.975 8.761 0.214 RESID 20 (T): N 108.352 108.352 115.716 -7.364 RESID 20 (T): HA 4.041 4.041 4.222 -0.181 RESID 20 (T): C 177.381 177.381 176.365 1.016 RESID 20 (T): CA 64.688 64.688 66.788 -2.100 RESID 20 (T): CB 68.155 68.155 68.438 -0.283 RESID 20 (T): H 8.263 8.263 8.287 -0.024 RESID 21 (L): N 121.199 121.199 121.068 0.131 RESID 21 (L): HA 4.226 4.226 4.264 -0.038 RESID 21 (L): C 178.002 178.002 178.382 -0.380 RESID 21 (L): CA 56.943 56.943 57.250 -0.307 RESID 21 (L): CB 41.032 41.032 41.201 -0.169 RESID 21 (L): H 7.040 7.040 7.883 -0.843 RESID 22 (M): N 117.150 117.150 118.533 -1.383 RESID 22 (M): HA 4.019 4.019 3.963 0.056 RESID 22 (M): C 178.951 178.951 178.812 0.139 RESID 22 (M): CA 57.881 57.881 58.438 -0.557 RESID 22 (M): CB 30.803 30.803 31.238 -0.436 RESID 22 (M): H 7.415 7.415 7.636 -0.221 RESID 23 (Q): N 116.690 116.690 117.316 -0.626 RESID 23 (Q): HA 4.160 4.160 4.051 0.109 RESID 23 (Q): C 179.589 179.589 178.907 0.682 RESID 23 (Q): CA 58.515 58.515 58.588 -0.073 RESID 23 (Q): CB 28.288 28.288 28.381 -0.093 RESID 23 (Q): H 7.953 7.953 8.484 -0.531 RESID 24 (A): N 122.104 122.104 121.808 0.296 RESID 24 (A): HA 4.108 4.108 4.194 -0.086 RESID 24 (A): C 179.010 179.010 178.817 0.193 RESID 24 (A): CA 54.745 54.745 54.296 0.449 RESID 24 (A): CB 18.719 18.719 18.755 -0.036 RESID 24 (A): H 7.617 7.617 7.497 0.120 RESID 25 (L): N 115.630 115.630 116.915 -1.285 RESID 25 (L): HA 4.306 4.306 4.393 -0.087 RESID 25 (L): C 175.862 175.862 175.344 0.518 RESID 25 (L): CA 54.009 54.009 54.471 -0.462 RESID 25 (L): CB 43.617 43.617 42.183 1.434 RESID 25 (L): H 7.381 7.381 7.868 -0.487 RESID 26 (N): N 118.019 118.019 114.093 3.926 RESID 26 (N): HA 4.289 4.289 4.478 -0.189 RESID 26 (N): C 173.478 173.478 174.680 -1.202 RESID 26 (N): CA 54.193 54.193 54.184 0.009 RESID 26 (N): CB 37.358 37.358 37.505 -0.147 RESID 26 (N): H 7.966 7.966 7.490 0.476 RESID 27 (L): N 118.539 118.539 113.845 4.694 RESID 27 (L): HA 4.583 4.583 4.721 -0.138 RESID 27 (L): C 174.995 174.995 175.221 -0.226 RESID 27 (L): CA 53.740 53.740 53.861 -0.121 RESID 27 (L): CB 46.165 46.165 43.985 2.180 RESID 27 (L): H 8.023 8.023 7.816 0.207 RESID 28 (N): N 121.416 121.416 116.981 4.435 RESID 28 (N): HA 4.880 4.880 4.920 -0.040 RESID 28 (N): C 174.980 174.980 174.613 0.367 RESID 28 (N): CA 51.344 51.344 51.779 -0.435 RESID 28 (N): CB 42.553 42.553 41.628 0.925 RESID 28 (N): H 8.889 8.889 8.221 0.668 RESID 29 (I): N 120.022 120.022 121.560 -1.538 RESID 29 (I): HA 3.327 3.327 4.121 -0.794 RESID 29 (I): C 176.499 176.499 176.415 0.084 RESID 29 (I): CA 63.244 63.244 62.736 0.508 RESID 29 (I): CB 36.266 36.266 36.851 -0.585 RESID 29 (I): H 8.396 8.396 8.471 -0.075 RESID 30 (D): N 121.326 121.326 121.526 -0.200 RESID 30 (D): HA 4.401 4.401 4.410 -0.009 RESID 30 (D): C 175.994 175.994 175.386 0.608 RESID 30 (D): CA 57.943 57.943 55.132 2.811 RESID 30 (D): CB 38.815 38.815 40.239 -1.424 RESID 30 (D): H 9.114 9.114 8.799 0.315 RESID 31 (D): N 121.764 121.764 119.220 2.544 RESID 31 (D): HA 4.693 4.693 4.858 -0.165 RESID 31 (D): C 175.904 175.904 175.239 0.665 RESID 31 (D): CA 55.292 55.292 53.653 1.639 RESID 31 (D): CB 41.176 41.176 42.560 -1.384 RESID 31 (D): H 8.056 8.056 7.830 0.226 RESID 32 (E): N 120.895 120.895 120.608 0.287 RESID 32 (E): HA 4.696 4.696 4.609 0.087 RESID 32 (E): C 176.717 176.717 174.768 1.949 RESID 32 (E): CA 56.409 56.409 55.357 1.052 RESID 32 (E): CB 31.304 31.304 31.419 -0.115 RESID 32 (E): H 8.683 8.683 8.630 0.053 RESID 33 (V): N 114.605 114.605 119.446 -4.841 RESID 33 (V): HA 5.006 5.006 4.398 0.608 RESID 33 (V): C 173.447 173.447 174.580 -1.133 RESID 33 (V): CA 58.428 58.428 59.535 -1.107 RESID 33 (V): CB 35.764 35.764 34.857 0.907 RESID 33 (V): H 8.423 8.423 8.332 0.091 RESID 34 (K): N 122.276 122.276 123.486 -1.210 RESID 34 (K): HA 4.767 4.767 4.600 0.167 RESID 34 (K): C 175.062 175.062 175.423 -0.361 RESID 34 (K): CA 54.652 54.652 55.181 -0.529 RESID 34 (K): CB 34.857 34.857 33.819 1.038 RESID 34 (K): H 8.989 8.989 8.722 0.267 RESID 35 (I): N 124.021 124.021 126.905 -2.884 RESID 35 (I): HA 5.054 5.054 4.470 0.584 RESID 35 (I): C 174.111 174.111 175.298 -1.187 RESID 35 (I): CA 60.238 60.238 60.529 -0.291 RESID 35 (I): CB 39.989 39.989 38.230 1.759 RESID 35 (I): H 8.717 8.717 8.721 -0.004 RESID 36 (D): N 126.126 126.126 128.868 -2.742 RESID 36 (D): HA 5.054 5.054 4.944 0.110 RESID 36 (D): C 173.496 173.496 174.261 -0.765 RESID 36 (D): CA 52.243 52.243 52.635 -0.392 RESID 36 (D): CB 45.280 45.280 44.142 1.138 RESID 36 (D): H 8.948 8.948 8.936 0.012 RESID 37 (L): N 123.664 123.664 125.457 -1.793 RESID 37 (L): HA 5.201 5.201 5.092 0.109 RESID 37 (L): C 175.865 175.865 175.778 0.087 RESID 37 (L): CA 54.061 54.061 54.108 -0.047 RESID 37 (L): CB 44.306 44.306 42.805 1.501 RESID 37 (L): H 8.629 8.629 8.619 0.010 RESID 38 (V): N 126.795 126.795 127.069 -0.274 RESID 38 (V): HA 4.189 4.189 4.332 -0.143 RESID 38 (V): C 175.379 175.379 175.462 -0.083 RESID 38 (V): CA 61.480 61.480 61.423 0.057 RESID 38 (V): CB 35.102 35.102 33.525 1.577 RESID 38 (V): H 8.772 8.772 8.862 -0.090 RESID 39 (D): N 127.355 127.355 128.647 -1.292 RESID 39 (D): HA 4.221 4.221 4.299 -0.078 RESID 39 (D): C 175.944 175.944 176.701 -0.757 RESID 39 (D): CA 55.224 55.224 54.743 0.481 RESID 39 (D): CB 40.006 40.006 40.269 -0.263 RESID 39 (D): H 9.154 9.154 9.171 -0.017 RESID 40 (G): N 103.124 103.124 102.637 0.487 RESID 40 (G): C 172.842 172.842 173.891 -1.049 RESID 40 (G): CA 46.062 46.062 45.028 1.034 RESID 40 (G): H 8.425 8.425 8.275 0.150 RESID 41 (K): N 117.155 117.155 121.214 -4.059 RESID 41 (K): HA 4.745 4.745 4.622 0.123 RESID 41 (K): C 174.385 174.385 175.351 -0.966 RESID 41 (K): CA 54.490 54.490 54.218 0.272 RESID 41 (K): CB 35.244 35.244 34.401 0.843 RESID 41 (K): H 7.676 7.676 7.761 -0.085 RESID 42 (L): N 119.938 119.938 126.094 -6.156 RESID 42 (L): HA 5.066 5.066 4.408 0.658 RESID 42 (L): C 174.895 174.895 176.365 -1.470 RESID 42 (L): CA 53.560 53.560 54.546 -0.986 RESID 42 (L): CB 43.448 43.448 42.133 1.315 RESID 42 (L): H 8.585 8.585 8.649 -0.064 RESID 43 (I): N 123.764 123.764 126.848 -3.084 RESID 43 (I): HA 4.925 4.925 4.284 0.641 RESID 43 (I): C 175.893 175.893 174.605 1.288 RESID 43 (I): CA 59.287 59.287 59.278 0.009 RESID 43 (I): CB 39.178 39.178 37.371 1.807 RESID 43 (I): H 9.075 9.075 8.679 0.396 RESID 44 (I): N 126.815 126.815 130.187 -3.372 RESID 44 (I): HA 4.956 4.956 4.831 0.125 RESID 44 (I): C 174.230 174.230 176.026 -1.796 RESID 44 (I): CA 60.218 60.218 59.873 0.345 RESID 44 (I): CB 39.161 39.161 39.269 -0.108 RESID 44 (I): H 9.411 9.411 8.491 0.920 RESID 45 (E): N 126.742 126.742 127.734 -0.992 RESID 45 (E): HA 5.174 5.174 4.912 0.262 RESID 45 (E): CA 51.951 51.951 52.992 -1.041 RESID 45 (E): CB 33.866 33.866 32.364 1.502 RESID 45 (E): H 8.929 8.929 8.927 0.002 RESID 46 (P): HA 4.552 4.552 4.579 -0.027 RESID 46 (P): C 175.856 175.856 176.143 -0.287 RESID 46 (P): CA 63.215 63.215 62.090 1.125 RESID 46 (P): CB 32.438 32.438 32.796 -0.358 RESID 47 (V): N 123.846 123.846 120.425 3.421 RESID 47 (V): HA 4.017 4.017 4.170 -0.153 RESID 47 (V): C 175.776 175.776 175.176 0.600 RESID 47 (V): CA 62.656 62.656 61.228 1.428 RESID 47 (V): CB 32.271 32.271 32.139 0.132 RESID 47 (V): H 7.893 7.893 7.930 -0.037 RESID 48 (R): N 126.674 126.674 127.835 -1.161 RESID 48 (R): HA 4.406 4.406 4.330 0.076 RESID 48 (R): C 175.887 175.887 176.212 -0.325 RESID 48 (R): CA 55.520 55.520 55.758 -0.238 RESID 48 (R): CB 30.801 30.801 30.883 -0.082 RESID 48 (R): H 8.646 8.646 8.517 0.129 RESID 49 (K): N 124.176 124.176 125.786 -1.610 RESID 49 (K): HA 4.359 4.359 4.365 -0.006 RESID 49 (K): C 175.579 175.579 176.019 -0.440 RESID 49 (K): CA 56.170 56.170 56.052 0.118 RESID 49 (K): CB 33.218 33.218 31.868 1.350 RESID 49 (K): H 8.563 8.563 8.597 -0.034 N HA C CA CB H RESID -14 (K): -4.500 -0.079 0.769 1.814 0.832 -0.208 RESID -13 (V): -0.544 0.769 -0.355 -0.751 0.892 0.471 RESID -12 (H): 1.765 ----- ----- 0.559 1.174 0.323 RESID -7 (H): ----- -0.183 0.531 0.463 -1.504 ----- RESID -6 (M): 2.035 -0.493 1.026 0.014 -1.099 -0.210 RESID -5 (S): 0.453 -0.158 -0.707 -1.088 -1.350 0.307 RESID -4 (D): -0.197 0.020 -1.714 -2.519 0.375 -0.317 RESID -3 (D): 0.040 0.205 -0.930 -2.590 0.673 -0.460 RESID -2 (D): 3.877 -0.113 0.272 -0.152 0.246 -0.348 RESID -1 (D): -0.523 -0.126 0.533 0.054 0.033 0.614 RESID 0 (K): -4.003 0.085 -0.547 -0.140 -0.089 0.156 RESID 1 (G): -0.834 ----- -0.950 0.169 ----- 0.001 RESID 2 (I): -0.382 0.319 0.084 -0.664 1.923 0.553 RESID 3 (H): -3.378 0.544 -0.067 -0.940 -0.229 0.111 RESID 4 (S): -3.588 0.017 0.605 -1.722 -0.381 0.195 RESID 5 (S): -1.072 0.654 0.161 -0.971 0.834 0.389 RESID 6 (V): -3.028 0.172 0.074 0.472 -0.849 -0.235 RESID 7 (K): -0.627 0.185 -0.031 0.050 0.859 0.368 RESID 8 (R): -0.892 -0.353 -1.415 0.242 -0.211 0.125 RESID 9 (W): 0.471 -0.116 0.956 -1.971 -2.009 -0.235 RESID 10 (G): -0.198 ----- 0.054 0.602 ----- 0.765 RESID 11 (N): 2.693 -0.043 0.661 0.180 0.776 0.218 RESID 12 (S): -0.498 0.179 ----- 0.900 0.963 0.029 RESID 13 (P): ----- 0.109 1.232 -0.830 1.347 ----- RESID 14 (A): -4.701 0.411 -0.544 0.438 1.742 0.230 RESID 15 (V): -7.040 0.409 -1.016 -1.545 2.102 -0.093 RESID 16 (R): -1.815 0.413 0.185 0.643 0.600 0.267 RESID 17 (I): -3.574 0.133 ----- -1.608 0.088 -0.147 RESID 18 (P): ----- -0.014 0.614 0.082 0.602 ----- RESID 19 (A): -0.381 -0.088 0.646 0.911 0.058 0.214 RESID 20 (T): -7.364 -0.181 1.016 -2.100 -0.283 -0.024 RESID 21 (L): 0.131 -0.038 -0.380 -0.307 -0.169 -0.843 RESID 22 (M): -1.383 0.056 0.139 -0.557 -0.436 -0.221 RESID 23 (Q): -0.626 0.109 0.682 -0.073 -0.093 -0.531 RESID 24 (A): 0.296 -0.086 0.193 0.449 -0.036 0.120 RESID 25 (L): -1.285 -0.087 0.518 -0.462 1.434 -0.487 RESID 26 (N): 3.926 -0.189 -1.202 0.009 -0.147 0.476 RESID 27 (L): 4.694 -0.138 -0.226 -0.121 2.180 0.207 RESID 28 (N): 4.435 -0.040 0.367 -0.435 0.925 0.668 RESID 29 (I): -1.538 -0.794 0.084 0.508 -0.585 -0.075 RESID 30 (D): -0.200 -0.009 0.608 2.811 -1.424 0.315 RESID 31 (D): 2.544 -0.165 0.665 1.639 -1.384 0.226 RESID 32 (E): 0.287 0.087 1.949 1.052 -0.115 0.053 RESID 33 (V): -4.841 0.608 -1.133 -1.107 0.907 0.091 RESID 34 (K): -1.210 0.167 -0.361 -0.529 1.038 0.267 RESID 35 (I): -2.884 0.584 -1.187 -0.291 1.759 -0.004 RESID 36 (D): -2.742 0.110 -0.765 -0.392 1.138 0.012 RESID 37 (L): -1.793 0.109 0.087 -0.047 1.501 0.010 RESID 38 (V): -0.274 -0.143 -0.083 0.057 1.577 -0.090 RESID 39 (D): -1.292 -0.078 -0.757 0.481 -0.263 -0.017 RESID 40 (G): 0.487 ----- -1.049 1.034 ----- 0.150 RESID 41 (K): -4.059 0.123 -0.966 0.272 0.843 -0.085 RESID 42 (L): -6.156 0.658 -1.470 -0.986 1.315 -0.064 RESID 43 (I): -3.084 0.641 1.288 0.009 1.807 0.396 RESID 44 (I): -3.372 0.125 -1.796 0.345 -0.108 0.920 RESID 45 (E): -0.992 0.262 ----- -1.041 1.502 0.002 RESID 46 (P): ----- -0.027 -0.287 1.125 -0.358 ----- RESID 47 (V): 3.421 -0.153 0.600 1.428 0.132 -0.037 RESID 48 (R): -1.161 0.076 -0.325 -0.238 -0.082 0.129 RESID 49 (K): -1.610 -0.006 -0.440 0.118 1.350 -0.034 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 56 Average Difference: 1.037 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 63 Average Difference: -0.092 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 57 Average Difference: 0.067 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 61 Average Difference: 0.119 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 58 Average Difference: -0.381 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 56 Average Difference: -0.082 +/- 0.327 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.370 0.237 RESID -15 (H): C 174.805 174.805 173.792 1.013 RESID -15 (H): CA 56.098 56.098 56.956 -0.858 RESID -15 (H): CB 30.380 30.380 30.007 0.373 RESID -14 (K): N 122.750 122.750 126.144 -3.394 RESID -14 (K): HA 4.243 4.243 4.362 -0.119 RESID -14 (K): C 176.150 176.150 175.207 0.943 RESID -14 (K): CA 56.348 56.348 55.251 1.097 RESID -14 (K): CB 32.985 32.985 32.529 0.456 RESID -14 (K): H 8.354 8.354 8.078 0.276 RESID -13 (V): N 121.546 121.546 118.150 3.396 RESID -13 (V): HA 3.978 3.978 4.033 -0.055 RESID -13 (V): C 175.611 175.611 175.933 -0.322 RESID -13 (V): CA 62.148 62.148 62.197 -0.049 RESID -13 (V): CB 32.815 32.815 31.843 0.972 RESID -13 (V): H 8.098 8.098 8.265 -0.167 RESID -12 (H): N 123.329 123.329 117.027 6.302 RESID -12 (H): CA 55.526 55.526 56.505 -0.979 RESID -12 (H): CB 30.440 30.440 28.633 1.807 RESID -12 (H): H 8.438 8.438 7.570 0.868 RESID -7 (H): HA 4.606 4.606 4.707 -0.101 RESID -7 (H): C 174.714 174.714 175.124 -0.410 RESID -7 (H): CA 55.981 55.981 55.968 0.013 RESID -7 (H): CB 29.905 29.905 30.761 -0.856 RESID -6 (M): N 122.431 122.431 125.436 -3.005 RESID -6 (M): HA 4.453 4.453 4.385 0.068 RESID -6 (M): C 176.091 176.091 175.626 0.465 RESID -6 (M): CA 55.658 55.658 55.287 0.371 RESID -6 (M): CB 32.952 32.952 33.218 -0.266 RESID -6 (M): H 8.520 8.520 8.375 0.145 RESID -5 (S): N 116.616 116.616 113.926 2.690 RESID -5 (S): HA 4.444 4.444 3.519 0.925 RESID -5 (S): C 174.462 174.462 173.162 1.300 RESID -5 (S): CA 58.379 58.379 57.415 0.964 RESID -5 (S): CB 63.989 63.989 62.985 1.004 RESID -5 (S): H 8.410 8.410 6.847 1.563 RESID -4 (D): N 122.320 122.320 122.813 -0.493 RESID -4 (D): HA 4.602 4.602 4.367 0.235 RESID -4 (D): C 176.198 176.198 176.438 -0.240 RESID -4 (D): CA 54.780 54.780 55.964 -1.184 RESID -4 (D): CB 41.117 41.117 40.679 0.438 RESID -4 (D): H 8.429 8.429 8.477 -0.048 RESID -3 (D): N 119.793 119.793 117.547 2.246 RESID -3 (D): HA 4.564 4.564 4.662 -0.098 RESID -3 (D): C 176.246 176.246 175.868 0.378 RESID -3 (D): CA 54.729 54.729 55.113 -0.384 RESID -3 (D): CB 41.194 41.194 41.236 -0.042 RESID -3 (D): H 8.206 8.206 8.097 0.109 RESID -2 (D): N 120.270 120.270 119.183 1.087 RESID -2 (D): HA 4.567 4.567 4.684 -0.117 RESID -2 (D): C 176.053 176.053 175.842 0.211 RESID -2 (D): CA 54.738 54.738 53.882 0.856 RESID -2 (D): CB 41.244 41.244 42.789 -1.545 RESID -2 (D): H 8.170 8.170 7.679 0.491 RESID -1 (D): N 120.279 120.279 121.197 -0.918 RESID -1 (D): HA 4.590 4.590 4.526 0.064 RESID -1 (D): C 176.306 176.306 176.224 0.082 RESID -1 (D): CA 54.415 54.415 54.962 -0.547 RESID -1 (D): CB 41.104 41.104 41.917 -0.813 RESID -1 (D): H 8.225 8.225 7.935 0.290 RESID 0 (K): N 121.408 121.408 122.928 -1.520 RESID 0 (K): HA 4.385 4.385 4.390 -0.005 RESID 0 (K): C 177.017 177.017 176.383 0.634 RESID 0 (K): CA 56.097 56.097 56.111 -0.014 RESID 0 (K): CB 32.969 32.969 32.608 0.362 RESID 0 (K): H 8.251 8.251 8.654 -0.403 RESID 1 (G): N 109.054 109.054 108.101 0.953 RESID 1 (G): C 173.630 173.630 173.038 0.592 RESID 1 (G): CA 45.285 45.285 44.761 0.524 RESID 1 (G): H 8.370 8.370 8.393 -0.023 RESID 2 (I): N 120.862 120.862 123.824 -2.962 RESID 2 (I): HA 4.297 4.297 4.168 0.129 RESID 2 (I): C 175.993 175.993 175.490 0.503 RESID 2 (I): CA 60.832 60.832 61.126 -0.294 RESID 2 (I): CB 39.733 39.733 37.785 1.948 RESID 2 (I): H 8.579 8.579 8.252 0.327 RESID 3 (H): N 124.483 124.483 127.348 -2.865 RESID 3 (H): HA 5.234 5.234 4.678 0.556 RESID 3 (H): C 174.751 174.751 174.565 0.186 RESID 3 (H): CA 55.285 55.285 56.557 -1.272 RESID 3 (H): CB 30.076 30.076 30.782 -0.706 RESID 3 (H): H 8.920 8.920 8.831 0.089 RESID 4 (S): N 117.417 117.417 117.693 -0.276 RESID 4 (S): HA 4.712 4.712 4.700 0.012 RESID 4 (S): C 174.112 174.112 172.918 1.194 RESID 4 (S): CA 56.102 56.102 57.748 -1.646 RESID 4 (S): CB 64.679 64.679 65.308 -0.629 RESID 4 (S): H 8.925 8.925 8.765 0.160 RESID 5 (S): N 114.372 114.372 116.314 -1.942 RESID 5 (S): HA 5.390 5.390 4.719 0.671 RESID 5 (S): C 173.075 173.075 173.011 0.064 RESID 5 (S): CA 57.153 57.153 58.094 -0.942 RESID 5 (S): CB 65.752 65.752 64.894 0.858 RESID 5 (S): H 8.623 8.623 8.236 0.387 RESID 6 (V): N 121.311 121.311 121.453 -0.142 RESID 6 (V): HA 4.169 4.169 4.001 0.168 RESID 6 (V): C 175.872 175.872 175.796 0.076 RESID 6 (V): CA 62.746 62.746 62.295 0.451 RESID 6 (V): CB 31.497 31.497 32.392 -0.895 RESID 6 (V): H 8.384 8.384 8.601 -0.217 RESID 7 (K): N 128.341 128.341 128.742 -0.401 RESID 7 (K): HA 4.965 4.965 4.777 0.188 RESID 7 (K): C 174.655 174.655 174.812 -0.157 RESID 7 (K): CA 53.609 53.609 53.419 0.190 RESID 7 (K): CB 36.574 36.574 35.230 1.344 RESID 7 (K): H 9.042 9.042 8.955 0.087 RESID 8 (R): N 120.527 120.527 120.877 -0.350 RESID 8 (R): HA 4.364 4.364 4.690 -0.326 RESID 8 (R): C 174.148 174.148 175.528 -1.380 RESID 8 (R): CA 56.176 56.176 55.916 0.260 RESID 8 (R): CB 31.506 31.506 31.770 -0.264 RESID 8 (R): H 8.791 8.791 8.637 0.154 RESID 9 (W): N 131.164 131.164 130.488 0.676 RESID 9 (W): HA 4.652 4.652 4.784 -0.132 RESID 9 (W): C 176.351 176.351 175.401 0.950 RESID 9 (W): CA 53.037 53.037 54.735 -1.698 RESID 9 (W): CB 28.066 28.066 29.931 -1.865 RESID 9 (W): H 8.994 8.994 9.272 -0.278 RESID 10 (G): N 117.757 117.757 117.289 0.468 RESID 10 (G): C 173.798 173.798 173.790 0.008 RESID 10 (G): CA 47.324 47.324 46.421 0.903 RESID 10 (G): H 9.134 9.134 8.397 0.737 RESID 11 (N): N 125.396 125.396 123.321 2.075 RESID 11 (N): HA 4.769 4.769 4.849 -0.080 RESID 11 (N): C 175.190 175.190 174.402 0.788 RESID 11 (N): CA 52.742 52.742 52.632 0.110 RESID 11 (N): CB 39.310 39.310 38.603 0.707 RESID 11 (N): H 8.667 8.667 8.632 0.035 RESID 12 (S): N 115.939 115.939 116.974 -1.035 RESID 12 (S): HA 5.038 5.038 4.996 0.042 RESID 12 (S): CA 56.293 56.293 55.362 0.931 RESID 12 (S): CB 65.254 65.254 64.041 1.213 RESID 12 (S): H 7.798 7.798 7.769 0.029 RESID 13 (P): HA 4.863 4.863 4.865 -0.002 RESID 13 (P): C 177.322 177.322 176.136 1.186 RESID 13 (P): CA 62.129 62.129 62.816 -0.687 RESID 13 (P): CB 32.618 32.618 31.454 1.163 RESID 14 (A): N 125.096 125.096 129.036 -3.940 RESID 14 (A): HA 5.289 5.289 4.948 0.341 RESID 14 (A): C 174.888 174.888 175.403 -0.515 RESID 14 (A): CA 51.770 51.770 51.222 0.548 RESID 14 (A): CB 24.271 24.271 22.904 1.367 RESID 14 (A): H 9.419 9.419 9.142 0.277 RESID 15 (V): N 116.316 116.316 122.805 -6.489 RESID 15 (V): HA 4.741 4.741 4.376 0.365 RESID 15 (V): C 175.375 175.375 176.133 -0.758 RESID 15 (V): CA 59.832 59.832 61.062 -1.230 RESID 15 (V): CB 35.541 35.541 33.332 2.209 RESID 15 (V): H 8.491 8.491 8.592 -0.101 RESID 16 (R): N 125.595 125.595 127.587 -1.992 RESID 16 (R): HA 4.733 4.733 4.263 0.470 RESID 16 (R): C 176.071 176.071 175.819 0.252 RESID 16 (R): CA 56.204 56.204 55.564 0.640 RESID 16 (R): CB 30.493 30.493 29.903 0.590 RESID 16 (R): H 8.812 8.812 8.601 0.211 RESID 17 (I): N 123.572 123.572 127.442 -3.870 RESID 17 (I): HA 4.395 4.395 4.269 0.126 RESID 17 (I): CA 56.591 56.591 58.323 -1.732 RESID 17 (I): CB 38.781 38.781 38.616 0.165 RESID 17 (I): H 8.020 8.020 8.209 -0.189 RESID 18 (P): HA 4.391 4.391 4.437 -0.046 RESID 18 (P): C 177.860 177.860 177.119 0.741 RESID 18 (P): CA 62.868 62.868 62.515 0.353 RESID 18 (P): CB 32.836 32.836 32.616 0.220 RESID 19 (A): N 128.602 128.602 128.059 0.543 RESID 19 (A): HA 3.938 3.938 4.048 -0.110 RESID 19 (A): C 180.059 180.059 179.378 0.681 RESID 19 (A): CA 55.875 55.875 54.730 1.145 RESID 19 (A): CB 18.300 18.300 19.017 -0.717 RESID 19 (A): H 8.975 8.975 8.536 0.439 RESID 20 (T): N 108.352 108.352 114.546 -6.194 RESID 20 (T): HA 4.041 4.041 3.966 0.075 RESID 20 (T): C 177.381 177.381 176.418 0.963 RESID 20 (T): CA 64.688 64.688 65.966 -1.278 RESID 20 (T): CB 68.155 68.155 68.540 -0.385 RESID 20 (T): H 8.263 8.263 7.932 0.331 RESID 21 (L): N 121.199 121.199 121.321 -0.122 RESID 21 (L): HA 4.226 4.226 4.146 0.080 RESID 21 (L): C 178.002 178.002 178.614 -0.612 RESID 21 (L): CA 56.943 56.943 57.447 -0.504 RESID 21 (L): CB 41.032 41.032 41.077 -0.045 RESID 21 (L): H 7.040 7.040 7.709 -0.669 RESID 22 (M): N 117.150 117.150 117.935 -0.785 RESID 22 (M): HA 4.019 4.019 3.970 0.049 RESID 22 (M): C 178.951 178.951 178.850 0.101 RESID 22 (M): CA 57.881 57.881 58.526 -0.645 RESID 22 (M): CB 30.803 30.803 31.239 -0.436 RESID 22 (M): H 7.415 7.415 7.968 -0.553 RESID 23 (Q): N 116.690 116.690 116.852 -0.162 RESID 23 (Q): HA 4.160 4.160 4.204 -0.044 RESID 23 (Q): C 179.589 179.589 178.013 1.576 RESID 23 (Q): CA 58.515 58.515 58.137 0.378 RESID 23 (Q): CB 28.288 28.288 28.556 -0.268 RESID 23 (Q): H 7.953 7.953 8.150 -0.197 RESID 24 (A): N 122.104 122.104 121.026 1.078 RESID 24 (A): HA 4.108 4.108 4.272 -0.164 RESID 24 (A): C 179.010 179.010 178.437 0.573 RESID 24 (A): CA 54.745 54.745 54.285 0.460 RESID 24 (A): CB 18.719 18.719 19.245 -0.526 RESID 24 (A): H 7.617 7.617 7.668 -0.051 RESID 25 (L): N 115.630 115.630 116.737 -1.107 RESID 25 (L): HA 4.306 4.306 4.356 -0.050 RESID 25 (L): C 175.862 175.862 176.950 -1.088 RESID 25 (L): CA 54.009 54.009 54.570 -0.561 RESID 25 (L): CB 43.617 43.617 42.782 0.835 RESID 25 (L): H 7.381 7.381 8.313 -0.932 RESID 26 (N): N 118.019 118.019 117.618 0.401 RESID 26 (N): HA 4.289 4.289 4.355 -0.066 RESID 26 (N): C 173.478 173.478 173.943 -0.465 RESID 26 (N): CA 54.193 54.193 54.130 0.063 RESID 26 (N): CB 37.358 37.358 36.721 0.637 RESID 26 (N): H 7.966 7.966 7.704 0.262 RESID 27 (L): N 118.539 118.539 114.490 4.049 RESID 27 (L): HA 4.583 4.583 4.937 -0.354 RESID 27 (L): C 174.995 174.995 174.685 0.310 RESID 27 (L): CA 53.740 53.740 53.171 0.569 RESID 27 (L): CB 46.165 46.165 44.990 1.175 RESID 27 (L): H 8.023 8.023 8.020 0.003 RESID 28 (N): N 121.416 121.416 116.416 5.000 RESID 28 (N): HA 4.880 4.880 4.971 -0.091 RESID 28 (N): C 174.980 174.980 174.596 0.384 RESID 28 (N): CA 51.344 51.344 51.860 -0.516 RESID 28 (N): CB 42.553 42.553 41.828 0.725 RESID 28 (N): H 8.889 8.889 8.395 0.494 RESID 29 (I): N 120.022 120.022 121.411 -1.389 RESID 29 (I): HA 3.327 3.327 4.103 -0.776 RESID 29 (I): C 176.499 176.499 177.001 -0.502 RESID 29 (I): CA 63.244 63.244 62.991 0.253 RESID 29 (I): CB 36.266 36.266 36.964 -0.698 RESID 29 (I): H 8.396 8.396 8.468 -0.072 RESID 30 (D): N 121.326 121.326 123.003 -1.677 RESID 30 (D): HA 4.401 4.401 4.390 0.011 RESID 30 (D): C 175.994 175.994 175.024 0.970 RESID 30 (D): CA 57.943 57.943 55.055 2.888 RESID 30 (D): CB 38.815 38.815 40.589 -1.774 RESID 30 (D): H 9.114 9.114 8.744 0.370 RESID 31 (D): N 121.764 121.764 119.742 2.022 RESID 31 (D): HA 4.693 4.693 4.714 -0.021 RESID 31 (D): C 175.904 175.904 175.770 0.134 RESID 31 (D): CA 55.292 55.292 53.926 1.365 RESID 31 (D): CB 41.176 41.176 42.482 -1.306 RESID 31 (D): H 8.056 8.056 7.825 0.231 RESID 32 (E): N 120.895 120.895 122.543 -1.648 RESID 32 (E): HA 4.696 4.696 4.425 0.271 RESID 32 (E): C 176.717 176.717 175.100 1.617 RESID 32 (E): CA 56.409 56.409 56.145 0.264 RESID 32 (E): CB 31.304 31.304 30.605 0.699 RESID 32 (E): H 8.683 8.683 8.476 0.207 RESID 33 (V): N 114.605 114.605 118.502 -3.897 RESID 33 (V): HA 5.006 5.006 4.429 0.577 RESID 33 (V): C 173.447 173.447 174.629 -1.182 RESID 33 (V): CA 58.428 58.428 59.301 -0.873 RESID 33 (V): CB 35.764 35.764 34.972 0.792 RESID 33 (V): H 8.423 8.423 8.136 0.287 RESID 34 (K): N 122.276 122.276 122.801 -0.525 RESID 34 (K): HA 4.767 4.767 4.608 0.159 RESID 34 (K): C 175.062 175.062 175.313 -0.251 RESID 34 (K): CA 54.652 54.652 55.221 -0.570 RESID 34 (K): CB 34.857 34.857 34.439 0.418 RESID 34 (K): H 8.989 8.989 8.257 0.732 RESID 35 (I): N 124.021 124.021 126.177 -2.156 RESID 35 (I): HA 5.054 5.054 4.382 0.672 RESID 35 (I): C 174.111 174.111 175.321 -1.210 RESID 35 (I): CA 60.238 60.238 60.316 -0.078 RESID 35 (I): CB 39.989 39.989 37.807 2.182 RESID 35 (I): H 8.717 8.717 8.648 0.069 RESID 36 (D): N 126.126 126.126 128.827 -2.701 RESID 36 (D): HA 5.054 5.054 4.959 0.095 RESID 36 (D): C 173.496 173.496 174.421 -0.925 RESID 36 (D): CA 52.243 52.243 53.186 -0.943 RESID 36 (D): CB 45.280 45.280 43.599 1.681 RESID 36 (D): H 8.948 8.948 8.766 0.182 RESID 37 (L): N 123.664 123.664 124.509 -0.845 RESID 37 (L): HA 5.201 5.201 4.973 0.228 RESID 37 (L): C 175.865 175.865 175.912 -0.047 RESID 37 (L): CA 54.061 54.061 53.816 0.245 RESID 37 (L): CB 44.306 44.306 43.151 1.155 RESID 37 (L): H 8.629 8.629 8.638 -0.009 RESID 38 (V): N 126.795 126.795 126.679 0.116 RESID 38 (V): HA 4.189 4.189 4.314 -0.125 RESID 38 (V): C 175.379 175.379 175.224 0.155 RESID 38 (V): CA 61.480 61.480 61.794 -0.314 RESID 38 (V): CB 35.102 35.102 34.658 0.444 RESID 38 (V): H 8.772 8.772 8.693 0.079 RESID 39 (D): N 127.355 127.355 128.014 -0.659 RESID 39 (D): HA 4.221 4.221 4.315 -0.094 RESID 39 (D): C 175.944 175.944 176.405 -0.461 RESID 39 (D): CA 55.224 55.224 55.335 -0.111 RESID 39 (D): CB 40.006 40.006 40.079 -0.073 RESID 39 (D): H 9.154 9.154 9.188 -0.034 RESID 40 (G): N 103.124 103.124 104.084 -0.960 RESID 40 (G): C 172.842 172.842 173.877 -1.035 RESID 40 (G): CA 46.062 46.062 45.158 0.903 RESID 40 (G): H 8.425 8.425 8.196 0.229 RESID 41 (K): N 117.155 117.155 119.869 -2.714 RESID 41 (K): HA 4.745 4.745 4.680 0.065 RESID 41 (K): C 174.385 174.385 174.909 -0.524 RESID 41 (K): CA 54.490 54.490 53.876 0.614 RESID 41 (K): CB 35.244 35.244 35.189 0.055 RESID 41 (K): H 7.676 7.676 8.175 -0.499 RESID 42 (L): N 119.938 119.938 123.281 -3.343 RESID 42 (L): HA 5.066 5.066 4.428 0.638 RESID 42 (L): C 174.895 174.895 176.700 -1.805 RESID 42 (L): CA 53.560 53.560 54.608 -1.048 RESID 42 (L): CB 43.448 43.448 42.331 1.117 RESID 42 (L): H 8.585 8.585 8.614 -0.029 RESID 43 (I): N 123.764 123.764 126.428 -2.664 RESID 43 (I): HA 4.925 4.925 4.332 0.593 RESID 43 (I): C 175.893 175.893 174.560 1.333 RESID 43 (I): CA 59.287 59.287 59.597 -0.310 RESID 43 (I): CB 39.178 39.178 37.340 1.839 RESID 43 (I): H 9.075 9.075 8.996 0.079 RESID 44 (I): N 126.815 126.815 128.951 -2.136 RESID 44 (I): HA 4.956 4.956 4.781 0.175 RESID 44 (I): C 174.230 174.230 176.006 -1.776 RESID 44 (I): CA 60.218 60.218 60.564 -0.346 RESID 44 (I): CB 39.161 39.161 38.838 0.323 RESID 44 (I): H 9.411 9.411 8.416 0.995 RESID 45 (E): N 126.742 126.742 130.162 -3.420 RESID 45 (E): HA 5.174 5.174 4.899 0.275 RESID 45 (E): CA 51.951 51.951 52.441 -0.490 RESID 45 (E): CB 33.866 33.866 32.505 1.361 RESID 45 (E): H 8.929 8.929 8.315 0.614 RESID 46 (P): HA 4.552 4.552 4.499 0.053 RESID 46 (P): C 175.856 175.856 176.071 -0.215 RESID 46 (P): CA 63.215 63.215 62.271 0.944 RESID 46 (P): CB 32.438 32.438 32.734 -0.296 RESID 47 (V): N 123.846 123.846 120.489 3.357 RESID 47 (V): HA 4.017 4.017 4.179 -0.162 RESID 47 (V): C 175.776 175.776 175.408 0.368 RESID 47 (V): CA 62.656 62.656 61.028 1.628 RESID 47 (V): CB 32.271 32.271 32.001 0.270 RESID 47 (V): H 7.893 7.893 7.962 -0.069 RESID 48 (R): N 126.674 126.674 127.953 -1.279 RESID 48 (R): HA 4.406 4.406 4.378 0.028 RESID 48 (R): C 175.887 175.887 175.844 0.043 RESID 48 (R): CA 55.520 55.520 55.905 -0.385 RESID 48 (R): CB 30.801 30.801 30.724 0.077 RESID 48 (R): H 8.646 8.646 8.314 0.332 RESID 49 (K): N 124.176 124.176 123.112 1.064 RESID 49 (K): HA 4.359 4.359 4.379 -0.020 RESID 49 (K): C 175.579 175.579 176.259 -0.680 RESID 49 (K): CA 56.170 56.170 55.381 0.789 RESID 49 (K): CB 33.218 33.218 31.077 2.141 RESID 49 (K): H 8.563 8.563 8.412 0.151 N HA C CA CB H RESID -14 (K): -3.394 -0.119 0.943 1.097 0.456 0.276 RESID -13 (V): 3.396 -0.055 -0.322 -0.049 0.972 -0.167 RESID -12 (H): 6.302 ----- ----- -0.979 1.807 0.868 RESID -7 (H): ----- -0.101 -0.410 0.013 -0.856 ----- RESID -6 (M): -3.005 0.068 0.465 0.371 -0.266 0.145 RESID -5 (S): 2.690 0.925 1.300 0.964 1.004 1.563 RESID -4 (D): -0.493 0.235 -0.240 -1.184 0.438 -0.048 RESID -3 (D): 2.246 -0.098 0.378 -0.384 -0.042 0.109 RESID -2 (D): 1.087 -0.117 0.211 0.856 -1.545 0.491 RESID -1 (D): -0.918 0.064 0.082 -0.547 -0.813 0.290 RESID 0 (K): -1.520 -0.005 0.634 -0.014 0.362 -0.403 RESID 1 (G): 0.953 ----- 0.592 0.524 ----- -0.023 RESID 2 (I): -2.962 0.129 0.503 -0.294 1.948 0.327 RESID 3 (H): -2.865 0.556 0.186 -1.272 -0.706 0.089 RESID 4 (S): -0.276 0.012 1.194 -1.646 -0.629 0.160 RESID 5 (S): -1.942 0.671 0.064 -0.942 0.858 0.387 RESID 6 (V): -0.142 0.168 0.076 0.451 -0.895 -0.217 RESID 7 (K): -0.401 0.188 -0.157 0.190 1.344 0.087 RESID 8 (R): -0.350 -0.326 -1.380 0.260 -0.264 0.154 RESID 9 (W): 0.676 -0.132 0.950 -1.698 -1.865 -0.278 RESID 10 (G): 0.468 ----- 0.008 0.903 ----- 0.737 RESID 11 (N): 2.075 -0.080 0.788 0.110 0.707 0.035 RESID 12 (S): -1.035 0.042 ----- 0.931 1.213 0.029 RESID 13 (P): ----- -0.002 1.186 -0.687 1.163 ----- RESID 14 (A): -3.940 0.341 -0.515 0.548 1.367 0.277 RESID 15 (V): -6.489 0.365 -0.758 -1.230 2.209 -0.101 RESID 16 (R): -1.992 0.470 0.252 0.640 0.590 0.211 RESID 17 (I): -3.870 0.126 ----- -1.732 0.165 -0.189 RESID 18 (P): ----- -0.046 0.741 0.353 0.220 ----- RESID 19 (A): 0.543 -0.110 0.681 1.145 -0.717 0.439 RESID 20 (T): -6.194 0.075 0.963 -1.278 -0.385 0.331 RESID 21 (L): -0.122 0.080 -0.612 -0.504 -0.045 -0.669 RESID 22 (M): -0.785 0.049 0.101 -0.645 -0.436 -0.553 RESID 23 (Q): -0.162 -0.044 1.576 0.378 -0.268 -0.197 RESID 24 (A): 1.078 -0.164 0.573 0.460 -0.526 -0.051 RESID 25 (L): -1.107 -0.050 -1.088 -0.561 0.835 -0.932 RESID 26 (N): 0.401 -0.066 -0.465 0.063 0.637 0.262 RESID 27 (L): 4.049 -0.354 0.310 0.569 1.175 0.003 RESID 28 (N): 5.000 -0.091 0.384 -0.516 0.725 0.494 RESID 29 (I): -1.389 -0.776 -0.502 0.253 -0.698 -0.072 RESID 30 (D): -1.677 0.011 0.970 2.888 -1.774 0.370 RESID 31 (D): 2.022 -0.021 0.134 1.365 -1.306 0.231 RESID 32 (E): -1.648 0.271 1.617 0.264 0.699 0.207 RESID 33 (V): -3.897 0.577 -1.182 -0.873 0.792 0.287 RESID 34 (K): -0.525 0.159 -0.251 -0.570 0.418 0.732 RESID 35 (I): -2.156 0.672 -1.210 -0.078 2.182 0.069 RESID 36 (D): -2.701 0.095 -0.925 -0.943 1.681 0.182 RESID 37 (L): -0.845 0.228 -0.047 0.245 1.155 -0.009 RESID 38 (V): 0.116 -0.125 0.155 -0.314 0.444 0.079 RESID 39 (D): -0.659 -0.094 -0.461 -0.111 -0.073 -0.034 RESID 40 (G): -0.960 ----- -1.035 0.903 ----- 0.229 RESID 41 (K): -2.714 0.065 -0.524 0.614 0.055 -0.499 RESID 42 (L): -3.343 0.638 -1.805 -1.048 1.117 -0.029 RESID 43 (I): -2.664 0.593 1.333 -0.310 1.839 0.079 RESID 44 (I): -2.136 0.175 -1.776 -0.346 0.323 0.995 RESID 45 (E): -3.420 0.275 ----- -0.490 1.361 0.614 RESID 46 (P): ----- 0.053 -0.215 0.944 -0.296 ----- RESID 47 (V): 3.357 -0.162 0.368 1.628 0.270 -0.069 RESID 48 (R): -1.279 0.028 0.043 -0.385 0.077 0.332 RESID 49 (K): 1.064 -0.020 -0.680 0.789 2.141 0.151 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 56 Average Difference: 0.687 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 63 Average Difference: -0.102 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.810 ppm Count: 57 Average Difference: -0.074 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 61 Average Difference: 0.029 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 58 Average Difference: -0.357 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 56 Average Difference: -0.139 +/- 0.402 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.607 0.000 RESID -15 (H): C 174.805 174.805 175.159 -0.354 RESID -15 (H): CA 56.098 56.098 56.203 -0.105 RESID -15 (H): CB 30.380 30.380 30.373 0.007 RESID -14 (K): N 122.750 122.750 127.134 -4.384 RESID -14 (K): HA 4.243 4.243 4.232 0.011 RESID -14 (K): C 176.150 176.150 176.717 -0.567 RESID -14 (K): CA 56.348 56.348 58.160 -1.812 RESID -14 (K): CB 32.985 32.985 32.397 0.588 RESID -14 (K): H 8.354 8.354 8.567 -0.213 RESID -13 (V): N 121.546 121.546 117.779 3.767 RESID -13 (V): HA 3.978 3.978 3.923 0.055 RESID -13 (V): C 175.611 175.611 176.069 -0.458 RESID -13 (V): CA 62.148 62.148 64.226 -2.078 RESID -13 (V): CB 32.815 32.815 31.878 0.937 RESID -13 (V): H 8.098 8.098 8.208 -0.110 RESID -12 (H): N 123.329 123.329 117.032 6.297 RESID -12 (H): CA 55.526 55.526 55.392 0.134 RESID -12 (H): CB 30.440 30.440 30.675 -0.235 RESID -12 (H): H 8.438 8.438 8.090 0.348 RESID -7 (H): HA 4.606 4.606 4.699 -0.093 RESID -7 (H): C 174.714 174.714 175.401 -0.687 RESID -7 (H): CA 55.981 55.981 56.125 -0.144 RESID -7 (H): CB 29.905 29.905 30.942 -1.037 RESID -6 (M): N 122.431 122.431 122.680 -0.249 RESID -6 (M): HA 4.453 4.453 4.757 -0.304 RESID -6 (M): C 176.091 176.091 175.153 0.938 RESID -6 (M): CA 55.658 55.658 55.463 0.195 RESID -6 (M): CB 32.952 32.952 33.291 -0.339 RESID -6 (M): H 8.520 8.520 8.729 -0.209 RESID -5 (S): N 116.616 116.616 117.088 -0.472 RESID -5 (S): HA 4.444 4.444 4.622 -0.178 RESID -5 (S): C 174.462 174.462 174.528 -0.066 RESID -5 (S): CA 58.379 58.379 58.694 -0.315 RESID -5 (S): CB 63.989 63.989 63.805 0.184 RESID -5 (S): H 8.410 8.410 8.870 -0.460 RESID -4 (D): N 122.320 122.320 121.049 1.271 RESID -4 (D): HA 4.602 4.602 4.560 0.042 RESID -4 (D): C 176.198 176.198 176.646 -0.448 RESID -4 (D): CA 54.780 54.780 54.838 -0.058 RESID -4 (D): CB 41.117 41.117 41.405 -0.288 RESID -4 (D): H 8.429 8.429 8.270 0.159 RESID -3 (D): N 119.793 119.793 117.999 1.794 RESID -3 (D): HA 4.564 4.564 4.495 0.069 RESID -3 (D): C 176.246 176.246 177.057 -0.811 RESID -3 (D): CA 54.729 54.729 55.762 -1.033 RESID -3 (D): CB 41.194 41.194 40.707 0.487 RESID -3 (D): H 8.206 8.206 8.317 -0.111 RESID -2 (D): N 120.270 120.270 119.999 0.271 RESID -2 (D): HA 4.567 4.567 4.492 0.075 RESID -2 (D): C 176.053 176.053 176.182 -0.129 RESID -2 (D): CA 54.738 54.738 55.786 -1.048 RESID -2 (D): CB 41.244 41.244 41.546 -0.302 RESID -2 (D): H 8.170 8.170 8.139 0.031 RESID -1 (D): N 120.279 120.279 119.453 0.826 RESID -1 (D): HA 4.590 4.590 4.619 -0.029 RESID -1 (D): C 176.306 176.306 176.153 0.153 RESID -1 (D): CA 54.415 54.415 54.410 0.005 RESID -1 (D): CB 41.104 41.104 40.882 0.222 RESID -1 (D): H 8.225 8.225 8.498 -0.273 RESID 0 (K): N 121.408 121.408 124.103 -2.695 RESID 0 (K): HA 4.385 4.385 4.435 -0.050 RESID 0 (K): C 177.017 177.017 176.052 0.965 RESID 0 (K): CA 56.097 56.097 55.929 0.168 RESID 0 (K): CB 32.969 32.969 33.298 -0.329 RESID 0 (K): H 8.251 8.251 7.804 0.447 RESID 1 (G): N 109.054 109.054 110.371 -1.317 RESID 1 (G): C 173.630 173.630 173.583 0.047 RESID 1 (G): CA 45.285 45.285 44.502 0.783 RESID 1 (G): H 8.370 8.370 7.959 0.411 RESID 2 (I): N 120.862 120.862 123.588 -2.726 RESID 2 (I): HA 4.297 4.297 4.121 0.176 RESID 2 (I): C 175.993 175.993 175.532 0.461 RESID 2 (I): CA 60.832 60.832 60.954 -0.122 RESID 2 (I): CB 39.733 39.733 38.923 0.810 RESID 2 (I): H 8.579 8.579 8.151 0.428 RESID 3 (H): N 124.483 124.483 125.802 -1.319 RESID 3 (H): HA 5.234 5.234 4.824 0.410 RESID 3 (H): C 174.751 174.751 174.456 0.295 RESID 3 (H): CA 55.285 55.285 56.235 -0.950 RESID 3 (H): CB 30.076 30.076 30.913 -0.837 RESID 3 (H): H 8.920 8.920 8.570 0.350 RESID 4 (S): N 117.417 117.417 117.256 0.161 RESID 4 (S): HA 4.712 4.712 4.814 -0.102 RESID 4 (S): C 174.112 174.112 172.971 1.141 RESID 4 (S): CA 56.102 56.102 57.620 -1.518 RESID 4 (S): CB 64.679 64.679 64.735 -0.056 RESID 4 (S): H 8.925 8.925 8.694 0.231 RESID 5 (S): N 114.372 114.372 116.998 -2.626 RESID 5 (S): HA 5.390 5.390 4.780 0.610 RESID 5 (S): C 173.075 173.075 172.751 0.324 RESID 5 (S): CA 57.153 57.153 57.831 -0.678 RESID 5 (S): CB 65.752 65.752 65.708 0.044 RESID 5 (S): H 8.623 8.623 8.188 0.435 RESID 6 (V): N 121.311 121.311 121.968 -0.657 RESID 6 (V): HA 4.169 4.169 4.096 0.073 RESID 6 (V): C 175.872 175.872 175.873 -0.001 RESID 6 (V): CA 62.746 62.746 62.539 0.207 RESID 6 (V): CB 31.497 31.497 31.897 -0.400 RESID 6 (V): H 8.384 8.384 8.561 -0.177 RESID 7 (K): N 128.341 128.341 129.221 -0.880 RESID 7 (K): HA 4.965 4.965 4.775 0.190 RESID 7 (K): C 174.655 174.655 174.833 -0.178 RESID 7 (K): CA 53.609 53.609 53.695 -0.086 RESID 7 (K): CB 36.574 36.574 35.636 0.938 RESID 7 (K): H 9.042 9.042 8.512 0.530 RESID 8 (R): N 120.527 120.527 121.448 -0.921 RESID 8 (R): HA 4.364 4.364 4.687 -0.323 RESID 8 (R): C 174.148 174.148 175.585 -1.437 RESID 8 (R): CA 56.176 56.176 55.938 0.238 RESID 8 (R): CB 31.506 31.506 31.537 -0.031 RESID 8 (R): H 8.791 8.791 8.655 0.136 RESID 9 (W): N 131.164 131.164 130.457 0.707 RESID 9 (W): HA 4.652 4.652 4.720 -0.068 RESID 9 (W): C 176.351 176.351 175.999 0.352 RESID 9 (W): CA 53.037 53.037 54.943 -1.906 RESID 9 (W): CB 28.066 28.066 29.389 -1.323 RESID 9 (W): H 8.994 8.994 9.179 -0.185 RESID 10 (G): N 117.757 117.757 117.750 0.007 RESID 10 (G): C 173.798 173.798 173.821 -0.023 RESID 10 (G): CA 47.324 47.324 46.413 0.911 RESID 10 (G): H 9.134 9.134 8.227 0.907 RESID 11 (N): N 125.396 125.396 122.148 3.248 RESID 11 (N): HA 4.769 4.769 4.872 -0.103 RESID 11 (N): C 175.190 175.190 174.630 0.560 RESID 11 (N): CA 52.742 52.742 52.652 0.090 RESID 11 (N): CB 39.310 39.310 38.376 0.934 RESID 11 (N): H 8.667 8.667 8.660 0.007 RESID 12 (S): N 115.939 115.939 117.107 -1.168 RESID 12 (S): HA 5.038 5.038 4.971 0.067 RESID 12 (S): CA 56.293 56.293 55.479 0.814 RESID 12 (S): CB 65.254 65.254 64.437 0.817 RESID 12 (S): H 7.798 7.798 7.739 0.059 RESID 13 (P): HA 4.863 4.863 4.907 -0.044 RESID 13 (P): C 177.322 177.322 176.062 1.260 RESID 13 (P): CA 62.129 62.129 62.498 -0.369 RESID 13 (P): CB 32.618 32.618 32.140 0.478 RESID 14 (A): N 125.096 125.096 128.432 -3.336 RESID 14 (A): HA 5.289 5.289 4.851 0.438 RESID 14 (A): C 174.888 174.888 175.458 -0.570 RESID 14 (A): CA 51.770 51.770 51.444 0.326 RESID 14 (A): CB 24.271 24.271 22.679 1.592 RESID 14 (A): H 9.419 9.419 9.147 0.272 RESID 15 (V): N 116.316 116.316 122.599 -6.283 RESID 15 (V): HA 4.741 4.741 4.266 0.475 RESID 15 (V): C 175.375 175.375 175.948 -0.573 RESID 15 (V): CA 59.832 59.832 61.175 -1.343 RESID 15 (V): CB 35.541 35.541 33.079 2.462 RESID 15 (V): H 8.491 8.491 8.476 0.015 RESID 16 (R): N 125.595 125.595 126.770 -1.175 RESID 16 (R): HA 4.733 4.733 4.364 0.369 RESID 16 (R): C 176.071 176.071 175.206 0.865 RESID 16 (R): CA 56.204 56.204 55.954 0.250 RESID 16 (R): CB 30.493 30.493 30.812 -0.319 RESID 16 (R): H 8.812 8.812 8.442 0.370 RESID 17 (I): N 123.572 123.572 128.289 -4.717 RESID 17 (I): HA 4.395 4.395 4.415 -0.020 RESID 17 (I): CA 56.591 56.591 57.804 -1.213 RESID 17 (I): CB 38.781 38.781 39.316 -0.535 RESID 17 (I): H 8.020 8.020 8.274 -0.254 RESID 18 (P): HA 4.391 4.391 4.515 -0.124 RESID 18 (P): C 177.860 177.860 177.403 0.457 RESID 18 (P): CA 62.868 62.868 62.456 0.412 RESID 18 (P): CB 32.836 32.836 32.396 0.440 RESID 19 (A): N 128.602 128.602 127.740 0.862 RESID 19 (A): HA 3.938 3.938 3.994 -0.056 RESID 19 (A): C 180.059 180.059 179.664 0.395 RESID 19 (A): CA 55.875 55.875 55.030 0.845 RESID 19 (A): CB 18.300 18.300 18.186 0.114 RESID 19 (A): H 8.975 8.975 8.783 0.192 RESID 20 (T): N 108.352 108.352 115.362 -7.010 RESID 20 (T): HA 4.041 4.041 4.003 0.038 RESID 20 (T): C 177.381 177.381 176.471 0.910 RESID 20 (T): CA 64.688 64.688 65.983 -1.295 RESID 20 (T): CB 68.155 68.155 68.385 -0.230 RESID 20 (T): H 8.263 8.263 8.163 0.100 RESID 21 (L): N 121.199 121.199 121.571 -0.372 RESID 21 (L): HA 4.226 4.226 4.207 0.019 RESID 21 (L): C 178.002 178.002 178.676 -0.674 RESID 21 (L): CA 56.943 56.943 57.383 -0.440 RESID 21 (L): CB 41.032 41.032 41.181 -0.149 RESID 21 (L): H 7.040 7.040 7.744 -0.704 RESID 22 (M): N 117.150 117.150 118.319 -1.169 RESID 22 (M): HA 4.019 4.019 3.974 0.045 RESID 22 (M): C 178.951 178.951 178.905 0.046 RESID 22 (M): CA 57.881 57.881 58.450 -0.570 RESID 22 (M): CB 30.803 30.803 31.140 -0.337 RESID 22 (M): H 7.415 7.415 7.864 -0.449 RESID 23 (Q): N 116.690 116.690 117.291 -0.601 RESID 23 (Q): HA 4.160 4.160 4.124 0.036 RESID 23 (Q): C 179.589 179.589 178.245 1.344 RESID 23 (Q): CA 58.515 58.515 58.316 0.199 RESID 23 (Q): CB 28.288 28.288 28.497 -0.209 RESID 23 (Q): H 7.953 7.953 8.339 -0.386 RESID 24 (A): N 122.104 122.104 121.265 0.839 RESID 24 (A): HA 4.108 4.108 4.226 -0.118 RESID 24 (A): C 179.010 179.010 178.660 0.350 RESID 24 (A): CA 54.745 54.745 54.364 0.381 RESID 24 (A): CB 18.719 18.719 19.127 -0.407 RESID 24 (A): H 7.617 7.617 7.583 0.034 RESID 25 (L): N 115.630 115.630 116.250 -0.620 RESID 25 (L): HA 4.306 4.306 4.398 -0.092 RESID 25 (L): C 175.862 175.862 176.288 -0.426 RESID 25 (L): CA 54.009 54.009 54.316 -0.306 RESID 25 (L): CB 43.617 43.617 42.455 1.162 RESID 25 (L): H 7.381 7.381 8.013 -0.632 RESID 26 (N): N 118.019 118.019 116.930 1.089 RESID 26 (N): HA 4.289 4.289 4.379 -0.090 RESID 26 (N): C 173.478 173.478 173.771 -0.293 RESID 26 (N): CA 54.193 54.193 53.796 0.397 RESID 26 (N): CB 37.358 37.358 36.857 0.501 RESID 26 (N): H 7.966 7.966 7.638 0.328 RESID 27 (L): N 118.539 118.539 113.782 4.757 RESID 27 (L): HA 4.583 4.583 4.825 -0.242 RESID 27 (L): C 174.995 174.995 174.508 0.487 RESID 27 (L): CA 53.740 53.740 53.473 0.267 RESID 27 (L): CB 46.165 46.165 45.151 1.014 RESID 27 (L): H 8.023 8.023 8.101 -0.078 RESID 28 (N): N 121.416 121.416 116.122 5.294 RESID 28 (N): HA 4.880 4.880 4.999 -0.119 RESID 28 (N): C 174.980 174.980 174.304 0.676 RESID 28 (N): CA 51.344 51.344 52.127 -0.783 RESID 28 (N): CB 42.553 42.553 42.019 0.534 RESID 28 (N): H 8.889 8.889 9.116 -0.227 RESID 29 (I): N 120.022 120.022 121.961 -1.939 RESID 29 (I): HA 3.327 3.327 4.094 -0.767 RESID 29 (I): C 176.499 176.499 176.566 -0.067 RESID 29 (I): CA 63.244 63.244 62.833 0.411 RESID 29 (I): CB 36.266 36.266 36.729 -0.463 RESID 29 (I): H 8.396 8.396 8.465 -0.069 RESID 30 (D): N 121.326 121.326 122.168 -0.842 RESID 30 (D): HA 4.401 4.401 4.415 -0.014 RESID 30 (D): C 175.994 175.994 175.601 0.393 RESID 30 (D): CA 57.943 57.943 55.304 2.639 RESID 30 (D): CB 38.815 38.815 40.430 -1.615 RESID 30 (D): H 9.114 9.114 8.832 0.282 RESID 31 (D): N 121.764 121.764 121.220 0.544 RESID 31 (D): HA 4.693 4.693 4.723 -0.030 RESID 31 (D): C 175.904 175.904 175.785 0.119 RESID 31 (D): CA 55.292 55.292 54.809 0.483 RESID 31 (D): CB 41.176 41.176 41.411 -0.235 RESID 31 (D): H 8.056 8.056 7.819 0.237 RESID 32 (E): N 120.895 120.895 124.834 -3.939 RESID 32 (E): HA 4.696 4.696 4.260 0.436 RESID 32 (E): C 176.717 176.717 175.119 1.598 RESID 32 (E): CA 56.409 56.409 56.509 -0.100 RESID 32 (E): CB 31.304 31.304 30.662 0.642 RESID 32 (E): H 8.683 8.683 8.628 0.055 RESID 33 (V): N 114.605 114.605 118.135 -3.530 RESID 33 (V): HA 5.006 5.006 4.461 0.545 RESID 33 (V): C 173.447 173.447 174.762 -1.315 RESID 33 (V): CA 58.428 58.428 59.123 -0.695 RESID 33 (V): CB 35.764 35.764 35.210 0.554 RESID 33 (V): H 8.423 8.423 8.002 0.421 RESID 34 (K): N 122.276 122.276 124.669 -2.393 RESID 34 (K): HA 4.767 4.767 4.554 0.213 RESID 34 (K): C 175.062 175.062 175.367 -0.305 RESID 34 (K): CA 54.652 54.652 55.442 -0.790 RESID 34 (K): CB 34.857 34.857 33.534 1.323 RESID 34 (K): H 8.989 8.989 8.640 0.349 RESID 35 (I): N 124.021 124.021 127.852 -3.831 RESID 35 (I): HA 5.054 5.054 4.681 0.373 RESID 35 (I): C 174.111 174.111 175.341 -1.230 RESID 35 (I): CA 60.238 60.238 60.405 -0.167 RESID 35 (I): CB 39.989 39.989 37.579 2.410 RESID 35 (I): H 8.717 8.717 8.690 0.027 RESID 36 (D): N 126.126 126.126 128.401 -2.275 RESID 36 (D): HA 5.054 5.054 4.929 0.125 RESID 36 (D): C 173.496 173.496 174.456 -0.960 RESID 36 (D): CA 52.243 52.243 52.844 -0.601 RESID 36 (D): CB 45.280 45.280 44.391 0.889 RESID 36 (D): H 8.948 8.948 8.728 0.220 RESID 37 (L): N 123.664 123.664 125.987 -2.323 RESID 37 (L): HA 5.201 5.201 4.949 0.252 RESID 37 (L): C 175.865 175.865 175.801 0.064 RESID 37 (L): CA 54.061 54.061 54.356 -0.295 RESID 37 (L): CB 44.306 44.306 42.337 1.968 RESID 37 (L): H 8.629 8.629 8.695 -0.066 RESID 38 (V): N 126.795 126.795 126.168 0.627 RESID 38 (V): HA 4.189 4.189 4.333 -0.144 RESID 38 (V): C 175.379 175.379 175.059 0.320 RESID 38 (V): CA 61.480 61.480 61.507 -0.027 RESID 38 (V): CB 35.102 35.102 35.005 0.097 RESID 38 (V): H 8.772 8.772 9.098 -0.326 RESID 39 (D): N 127.355 127.355 127.674 -0.319 RESID 39 (D): HA 4.221 4.221 4.300 -0.079 RESID 39 (D): C 175.944 175.944 176.901 -0.957 RESID 39 (D): CA 55.224 55.224 54.781 0.443 RESID 39 (D): CB 40.006 40.006 40.572 -0.566 RESID 39 (D): H 9.154 9.154 9.186 -0.032 RESID 40 (G): N 103.124 103.124 102.449 0.675 RESID 40 (G): C 172.842 172.842 173.910 -1.068 RESID 40 (G): CA 46.062 46.062 45.184 0.878 RESID 40 (G): H 8.425 8.425 8.403 0.022 RESID 41 (K): N 117.155 117.155 119.577 -2.422 RESID 41 (K): HA 4.745 4.745 4.706 0.039 RESID 41 (K): C 174.385 174.385 174.686 -0.301 RESID 41 (K): CA 54.490 54.490 53.758 0.732 RESID 41 (K): CB 35.244 35.244 35.125 0.119 RESID 41 (K): H 7.676 7.676 7.954 -0.278 RESID 42 (L): N 119.938 119.938 122.098 -2.160 RESID 42 (L): HA 5.066 5.066 4.633 0.433 RESID 42 (L): C 174.895 174.895 176.626 -1.731 RESID 42 (L): CA 53.560 53.560 54.310 -0.750 RESID 42 (L): CB 43.448 43.448 42.684 0.763 RESID 42 (L): H 8.585 8.585 8.561 0.024 RESID 43 (I): N 123.764 123.764 125.584 -1.820 RESID 43 (I): HA 4.925 4.925 4.343 0.582 RESID 43 (I): C 175.893 175.893 174.666 1.227 RESID 43 (I): CA 59.287 59.287 59.283 0.004 RESID 43 (I): CB 39.178 39.178 38.506 0.672 RESID 43 (I): H 9.075 9.075 9.010 0.065 RESID 44 (I): N 126.815 126.815 128.584 -1.769 RESID 44 (I): HA 4.956 4.956 4.699 0.257 RESID 44 (I): C 174.230 174.230 176.155 -1.925 RESID 44 (I): CA 60.218 60.218 58.937 1.281 RESID 44 (I): CB 39.161 39.161 37.018 2.143 RESID 44 (I): H 9.411 9.411 8.740 0.671 RESID 45 (E): N 126.742 126.742 128.665 -1.923 RESID 45 (E): HA 5.174 5.174 4.910 0.264 RESID 45 (E): CA 51.951 51.951 52.964 -1.013 RESID 45 (E): CB 33.866 33.866 31.939 1.927 RESID 45 (E): H 8.929 8.929 8.813 0.116 RESID 46 (P): HA 4.552 4.552 4.593 -0.041 RESID 46 (P): C 175.856 175.856 176.152 -0.296 RESID 46 (P): CA 63.215 63.215 62.102 1.113 RESID 46 (P): CB 32.438 32.438 32.878 -0.440 RESID 47 (V): N 123.846 123.846 120.306 3.540 RESID 47 (V): HA 4.017 4.017 4.167 -0.150 RESID 47 (V): C 175.776 175.776 175.343 0.433 RESID 47 (V): CA 62.656 62.656 61.316 1.340 RESID 47 (V): CB 32.271 32.271 32.616 -0.345 RESID 47 (V): H 7.893 7.893 7.936 -0.043 RESID 48 (R): N 126.674 126.674 127.277 -0.603 RESID 48 (R): HA 4.406 4.406 4.346 0.060 RESID 48 (R): C 175.887 175.887 176.522 -0.635 RESID 48 (R): CA 55.520 55.520 55.992 -0.471 RESID 48 (R): CB 30.801 30.801 30.886 -0.085 RESID 48 (R): H 8.646 8.646 8.450 0.196 RESID 49 (K): N 124.176 124.176 124.677 -0.501 RESID 49 (K): HA 4.359 4.359 4.382 -0.023 RESID 49 (K): C 175.579 175.579 175.883 -0.304 RESID 49 (K): CA 56.170 56.170 56.232 -0.062 RESID 49 (K): CB 33.218 33.218 31.862 1.356 RESID 49 (K): H 8.563 8.563 8.478 0.085 N HA C CA CB H RESID -14 (K): -4.384 0.011 -0.567 -1.812 0.588 -0.213 RESID -13 (V): 3.767 0.055 -0.458 -2.078 0.937 -0.110 RESID -12 (H): 6.297 ----- ----- 0.134 -0.235 0.348 RESID -7 (H): ----- -0.093 -0.687 -0.144 -1.037 ----- RESID -6 (M): -0.249 -0.304 0.938 0.195 -0.339 -0.209 RESID -5 (S): -0.472 -0.178 -0.066 -0.315 0.184 -0.460 RESID -4 (D): 1.271 0.042 -0.448 -0.058 -0.288 0.159 RESID -3 (D): 1.794 0.069 -0.811 -1.033 0.487 -0.111 RESID -2 (D): 0.271 0.075 -0.129 -1.048 -0.302 0.031 RESID -1 (D): 0.826 -0.029 0.153 0.005 0.222 -0.273 RESID 0 (K): -2.695 -0.050 0.965 0.168 -0.329 0.447 RESID 1 (G): -1.317 ----- 0.047 0.783 ----- 0.411 RESID 2 (I): -2.726 0.176 0.461 -0.122 0.810 0.428 RESID 3 (H): -1.319 0.410 0.295 -0.950 -0.837 0.350 RESID 4 (S): 0.161 -0.102 1.141 -1.518 -0.056 0.231 RESID 5 (S): -2.626 0.610 0.324 -0.678 0.044 0.435 RESID 6 (V): -0.657 0.073 -0.001 0.207 -0.400 -0.177 RESID 7 (K): -0.880 0.190 -0.178 -0.086 0.938 0.530 RESID 8 (R): -0.921 -0.323 -1.437 0.238 -0.031 0.136 RESID 9 (W): 0.707 -0.068 0.352 -1.906 -1.323 -0.185 RESID 10 (G): 0.007 ----- -0.023 0.911 ----- 0.907 RESID 11 (N): 3.248 -0.103 0.560 0.090 0.934 0.007 RESID 12 (S): -1.168 0.067 ----- 0.814 0.817 0.059 RESID 13 (P): ----- -0.044 1.260 -0.369 0.478 ----- RESID 14 (A): -3.336 0.438 -0.570 0.326 1.592 0.272 RESID 15 (V): -6.283 0.475 -0.573 -1.343 2.462 0.015 RESID 16 (R): -1.175 0.369 0.865 0.250 -0.319 0.370 RESID 17 (I): -4.717 -0.020 ----- -1.213 -0.535 -0.254 RESID 18 (P): ----- -0.124 0.457 0.412 0.440 ----- RESID 19 (A): 0.862 -0.056 0.395 0.845 0.114 0.192 RESID 20 (T): -7.010 0.038 0.910 -1.295 -0.230 0.100 RESID 21 (L): -0.372 0.019 -0.674 -0.440 -0.149 -0.704 RESID 22 (M): -1.169 0.045 0.046 -0.570 -0.337 -0.449 RESID 23 (Q): -0.601 0.036 1.344 0.199 -0.209 -0.386 RESID 24 (A): 0.839 -0.118 0.350 0.381 -0.407 0.034 RESID 25 (L): -0.620 -0.092 -0.426 -0.306 1.162 -0.632 RESID 26 (N): 1.089 -0.090 -0.293 0.397 0.501 0.328 RESID 27 (L): 4.757 -0.242 0.487 0.267 1.014 -0.078 RESID 28 (N): 5.294 -0.119 0.676 -0.783 0.534 -0.227 RESID 29 (I): -1.939 -0.767 -0.067 0.411 -0.463 -0.069 RESID 30 (D): -0.842 -0.014 0.393 2.639 -1.615 0.282 RESID 31 (D): 0.544 -0.030 0.119 0.483 -0.235 0.237 RESID 32 (E): -3.939 0.436 1.598 -0.100 0.642 0.055 RESID 33 (V): -3.530 0.545 -1.315 -0.695 0.554 0.421 RESID 34 (K): -2.393 0.213 -0.305 -0.790 1.323 0.349 RESID 35 (I): -3.831 0.373 -1.230 -0.167 2.410 0.027 RESID 36 (D): -2.275 0.125 -0.960 -0.601 0.889 0.220 RESID 37 (L): -2.323 0.252 0.064 -0.295 1.968 -0.066 RESID 38 (V): 0.627 -0.144 0.320 -0.027 0.097 -0.326 RESID 39 (D): -0.319 -0.079 -0.957 0.443 -0.566 -0.032 RESID 40 (G): 0.675 ----- -1.068 0.878 ----- 0.022 RESID 41 (K): -2.422 0.039 -0.301 0.732 0.119 -0.278 RESID 42 (L): -2.160 0.433 -1.731 -0.750 0.763 0.024 RESID 43 (I): -1.820 0.582 1.227 0.004 0.672 0.065 RESID 44 (I): -1.769 0.257 -1.925 1.281 2.143 0.671 RESID 45 (E): -1.923 0.264 ----- -1.013 1.927 0.116 RESID 46 (P): ----- -0.041 -0.296 1.113 -0.440 ----- RESID 47 (V): 3.540 -0.150 0.433 1.340 -0.345 -0.043 RESID 48 (R): -0.603 0.060 -0.635 -0.471 -0.085 0.196 RESID 49 (K): -0.501 -0.023 -0.304 -0.062 1.356 0.085 DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 56 Average Difference: 0.727 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 63 Average Difference: -0.060 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.770 ppm Count: 57 Average Difference: 0.046 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 61 Average Difference: 0.118 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 58 Average Difference: -0.311 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 56 Average Difference: -0.059 +/- 0.313 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.917 -0.310 RESID -15 (H): C 174.805 174.805 174.562 0.243 RESID -15 (H): CA 56.098 56.098 56.155 -0.057 RESID -15 (H): CB 30.380 30.380 29.986 0.394 RESID -14 (K): N 122.750 122.750 125.096 -2.346 RESID -14 (K): HA 4.243 4.243 4.565 -0.322 RESID -14 (K): C 176.150 176.150 177.402 -1.252 RESID -14 (K): CA 56.348 56.348 57.255 -0.907 RESID -14 (K): CB 32.985 32.985 33.934 -0.949 RESID -14 (K): H 8.354 8.354 8.342 0.012 RESID -13 (V): N 121.546 121.546 119.128 2.418 RESID -13 (V): HA 3.978 3.978 3.904 0.074 RESID -13 (V): C 175.611 175.611 177.058 -1.447 RESID -13 (V): CA 62.148 62.148 64.815 -2.667 RESID -13 (V): CB 32.815 32.815 31.826 0.989 RESID -13 (V): H 8.098 8.098 8.253 -0.155 RESID -12 (H): N 123.329 123.329 115.810 7.519 RESID -12 (H): CA 55.526 55.526 55.697 -0.171 RESID -12 (H): CB 30.440 30.440 28.879 1.561 RESID -12 (H): H 8.438 8.438 8.176 0.262 RESID -7 (H): HA 4.606 4.606 4.155 0.451 RESID -7 (H): C 174.714 174.714 173.888 0.826 RESID -7 (H): CA 55.981 55.981 57.791 -1.810 RESID -7 (H): CB 29.905 29.905 29.095 0.810 RESID -6 (M): N 122.431 122.431 118.722 3.709 RESID -6 (M): HA 4.453 4.453 4.601 -0.148 RESID -6 (M): C 176.091 176.091 177.581 -1.490 RESID -6 (M): CA 55.658 55.658 55.977 -0.319 RESID -6 (M): CB 32.952 32.952 34.870 -1.917 RESID -6 (M): H 8.520 8.520 9.503 -0.983 RESID -5 (S): N 116.616 116.616 113.881 2.735 RESID -5 (S): HA 4.444 4.444 3.974 0.470 RESID -5 (S): C 174.462 174.462 174.483 -0.021 RESID -5 (S): CA 58.379 58.379 62.460 -4.081 RESID -5 (S): CB 63.989 63.989 61.126 2.863 RESID -5 (S): H 8.410 8.410 8.925 -0.515 RESID -4 (D): N 122.320 122.320 121.047 1.273 RESID -4 (D): HA 4.602 4.602 4.667 -0.065 RESID -4 (D): C 176.198 176.198 177.155 -0.957 RESID -4 (D): CA 54.780 54.780 56.581 -1.802 RESID -4 (D): CB 41.117 41.117 41.127 -0.010 RESID -4 (D): H 8.429 8.429 8.245 0.184 RESID -3 (D): N 119.793 119.793 114.108 5.685 RESID -3 (D): HA 4.564 4.564 4.443 0.121 RESID -3 (D): C 176.246 176.246 175.986 0.260 RESID -3 (D): CA 54.729 54.729 55.353 -0.624 RESID -3 (D): CB 41.194 41.194 40.651 0.542 RESID -3 (D): H 8.206 8.206 8.401 -0.195 RESID -2 (D): N 120.270 120.270 119.355 0.915 RESID -2 (D): HA 4.567 4.567 4.607 -0.040 RESID -2 (D): C 176.053 176.053 177.438 -1.385 RESID -2 (D): CA 54.738 54.738 55.786 -1.048 RESID -2 (D): CB 41.244 41.244 42.133 -0.889 RESID -2 (D): H 8.170 8.170 7.781 0.389 RESID -1 (D): N 120.279 120.279 118.273 2.006 RESID -1 (D): HA 4.590 4.590 4.583 0.007 RESID -1 (D): C 176.306 176.306 176.399 -0.093 RESID -1 (D): CA 54.415 54.415 54.675 -0.259 RESID -1 (D): CB 41.104 41.104 41.329 -0.225 RESID -1 (D): H 8.225 8.225 7.930 0.295 RESID 0 (K): N 121.408 121.408 120.587 0.821 RESID 0 (K): HA 4.385 4.385 4.652 -0.267 RESID 0 (K): C 177.017 177.017 176.265 0.752 RESID 0 (K): CA 56.097 56.097 55.151 0.946 RESID 0 (K): CB 32.969 32.969 32.729 0.240 RESID 0 (K): H 8.251 8.251 7.611 0.640 RESID 1 (G): N 109.054 109.054 111.506 -2.452 RESID 1 (G): C 173.630 173.630 174.533 -0.903 RESID 1 (G): CA 45.285 45.285 44.776 0.509 RESID 1 (G): H 8.370 8.370 8.427 -0.057 RESID 2 (I): N 120.862 120.862 123.122 -2.260 RESID 2 (I): HA 4.297 4.297 4.315 -0.018 RESID 2 (I): C 175.993 175.993 175.140 0.853 RESID 2 (I): CA 60.832 60.832 60.743 0.089 RESID 2 (I): CB 39.733 39.733 39.620 0.113 RESID 2 (I): H 8.579 8.579 7.869 0.710 RESID 3 (H): N 124.483 124.483 123.003 1.480 RESID 3 (H): HA 5.234 5.234 4.929 0.305 RESID 3 (H): C 174.751 174.751 173.988 0.763 RESID 3 (H): CA 55.285 55.285 55.852 -0.567 RESID 3 (H): CB 30.076 30.076 30.579 -0.503 RESID 3 (H): H 8.920 8.920 8.316 0.604 RESID 4 (S): N 117.417 117.417 117.687 -0.270 RESID 4 (S): HA 4.712 4.712 4.704 0.008 RESID 4 (S): C 174.112 174.112 173.148 0.964 RESID 4 (S): CA 56.102 56.102 57.751 -1.649 RESID 4 (S): CB 64.679 64.679 65.050 -0.371 RESID 4 (S): H 8.925 8.925 8.766 0.159 RESID 5 (S): N 114.372 114.372 116.416 -2.044 RESID 5 (S): HA 5.390 5.390 4.709 0.681 RESID 5 (S): C 173.075 173.075 173.062 0.013 RESID 5 (S): CA 57.153 57.153 58.123 -0.970 RESID 5 (S): CB 65.752 65.752 64.749 1.003 RESID 5 (S): H 8.623 8.623 8.293 0.330 RESID 6 (V): N 121.311 121.311 121.920 -0.609 RESID 6 (V): HA 4.169 4.169 4.209 -0.040 RESID 6 (V): C 175.872 175.872 175.902 -0.030 RESID 6 (V): CA 62.746 62.746 62.271 0.475 RESID 6 (V): CB 31.497 31.497 32.481 -0.984 RESID 6 (V): H 8.384 8.384 8.610 -0.226 RESID 7 (K): N 128.341 128.341 128.806 -0.465 RESID 7 (K): HA 4.965 4.965 4.790 0.175 RESID 7 (K): C 174.655 174.655 174.678 -0.023 RESID 7 (K): CA 53.609 53.609 53.549 0.060 RESID 7 (K): CB 36.574 36.574 35.664 0.910 RESID 7 (K): H 9.042 9.042 8.961 0.081 RESID 8 (R): N 120.527 120.527 121.759 -1.232 RESID 8 (R): HA 4.364 4.364 4.726 -0.362 RESID 8 (R): C 174.148 174.148 175.687 -1.539 RESID 8 (R): CA 56.176 56.176 55.997 0.179 RESID 8 (R): CB 31.506 31.506 31.552 -0.046 RESID 8 (R): H 8.791 8.791 8.693 0.098 RESID 9 (W): N 131.164 131.164 130.699 0.465 RESID 9 (W): HA 4.652 4.652 4.722 -0.070 RESID 9 (W): C 176.351 176.351 175.962 0.389 RESID 9 (W): CA 53.037 53.037 54.806 -1.769 RESID 9 (W): CB 28.066 28.066 29.181 -1.115 RESID 9 (W): H 8.994 8.994 9.156 -0.162 RESID 10 (G): N 117.757 117.757 118.264 -0.507 RESID 10 (G): C 173.798 173.798 174.125 -0.327 RESID 10 (G): CA 47.324 47.324 46.514 0.810 RESID 10 (G): H 9.134 9.134 8.200 0.934 RESID 11 (N): N 125.396 125.396 123.148 2.248 RESID 11 (N): HA 4.769 4.769 4.922 -0.153 RESID 11 (N): C 175.190 175.190 174.155 1.035 RESID 11 (N): CA 52.742 52.742 52.374 0.368 RESID 11 (N): CB 39.310 39.310 38.835 0.475 RESID 11 (N): H 8.667 8.667 8.527 0.140 RESID 12 (S): N 115.939 115.939 116.817 -0.878 RESID 12 (S): HA 5.038 5.038 4.976 0.062 RESID 12 (S): CA 56.293 56.293 55.208 1.085 RESID 12 (S): CB 65.254 65.254 64.627 0.627 RESID 12 (S): H 7.798 7.798 7.689 0.109 RESID 13 (P): HA 4.863 4.863 4.968 -0.105 RESID 13 (P): C 177.322 177.322 175.911 1.411 RESID 13 (P): CA 62.129 62.129 62.622 -0.493 RESID 13 (P): CB 32.618 32.618 31.837 0.781 RESID 14 (A): N 125.096 125.096 128.458 -3.362 RESID 14 (A): HA 5.289 5.289 4.864 0.425 RESID 14 (A): C 174.888 174.888 175.172 -0.284 RESID 14 (A): CA 51.770 51.770 51.113 0.657 RESID 14 (A): CB 24.271 24.271 23.093 1.177 RESID 14 (A): H 9.419 9.419 9.262 0.157 RESID 15 (V): N 116.316 116.316 122.231 -5.915 RESID 15 (V): HA 4.741 4.741 4.480 0.261 RESID 15 (V): C 175.375 175.375 175.691 -0.316 RESID 15 (V): CA 59.832 59.832 60.608 -0.776 RESID 15 (V): CB 35.541 35.541 34.774 0.767 RESID 15 (V): H 8.491 8.491 8.551 -0.060 RESID 16 (R): N 125.595 125.595 128.456 -2.861 RESID 16 (R): HA 4.733 4.733 4.454 0.279 RESID 16 (R): C 176.071 176.071 175.827 0.244 RESID 16 (R): CA 56.204 56.204 55.551 0.653 RESID 16 (R): CB 30.493 30.493 30.698 -0.205 RESID 16 (R): H 8.812 8.812 8.374 0.438 RESID 17 (I): N 123.572 123.572 126.885 -3.313 RESID 17 (I): HA 4.395 4.395 4.314 0.081 RESID 17 (I): CA 56.591 56.591 58.293 -1.702 RESID 17 (I): CB 38.781 38.781 38.548 0.233 RESID 17 (I): H 8.020 8.020 8.245 -0.225 RESID 18 (P): HA 4.391 4.391 4.494 -0.103 RESID 18 (P): C 177.860 177.860 177.280 0.580 RESID 18 (P): CA 62.868 62.868 62.416 0.452 RESID 18 (P): CB 32.836 32.836 32.351 0.485 RESID 19 (A): N 128.602 128.602 127.366 1.236 RESID 19 (A): HA 3.938 3.938 4.000 -0.062 RESID 19 (A): C 180.059 180.059 179.560 0.499 RESID 19 (A): CA 55.875 55.875 55.083 0.792 RESID 19 (A): CB 18.300 18.300 18.112 0.188 RESID 19 (A): H 8.975 8.975 8.766 0.209 RESID 20 (T): N 108.352 108.352 115.500 -7.148 RESID 20 (T): HA 4.041 4.041 4.153 -0.112 RESID 20 (T): C 177.381 177.381 176.335 1.046 RESID 20 (T): CA 64.688 64.688 66.826 -2.138 RESID 20 (T): CB 68.155 68.155 68.372 -0.217 RESID 20 (T): H 8.263 8.263 8.296 -0.033 RESID 21 (L): N 121.199 121.199 121.138 0.061 RESID 21 (L): HA 4.226 4.226 4.177 0.049 RESID 21 (L): C 178.002 178.002 178.400 -0.398 RESID 21 (L): CA 56.943 56.943 57.257 -0.314 RESID 21 (L): CB 41.032 41.032 41.117 -0.085 RESID 21 (L): H 7.040 7.040 7.711 -0.671 RESID 22 (M): N 117.150 117.150 118.534 -1.384 RESID 22 (M): HA 4.019 4.019 3.866 0.153 RESID 22 (M): C 178.951 178.951 178.726 0.225 RESID 22 (M): CA 57.881 57.881 60.117 -2.236 RESID 22 (M): CB 30.803 30.803 32.054 -1.251 RESID 22 (M): H 7.415 7.415 7.809 -0.394 RESID 23 (Q): N 116.690 116.690 117.206 -0.516 RESID 23 (Q): HA 4.160 4.160 4.105 0.055 RESID 23 (Q): C 179.589 179.589 178.085 1.504 RESID 23 (Q): CA 58.515 58.515 58.269 0.246 RESID 23 (Q): CB 28.288 28.288 28.537 -0.249 RESID 23 (Q): H 7.953 7.953 7.996 -0.043 RESID 24 (A): N 122.104 122.104 121.092 1.012 RESID 24 (A): HA 4.108 4.108 4.232 -0.124 RESID 24 (A): C 179.010 179.010 178.567 0.443 RESID 24 (A): CA 54.745 54.745 54.307 0.438 RESID 24 (A): CB 18.719 18.719 19.106 -0.387 RESID 24 (A): H 7.617 7.617 7.618 -0.001 RESID 25 (L): N 115.630 115.630 116.927 -1.297 RESID 25 (L): HA 4.306 4.306 4.299 0.007 RESID 25 (L): C 175.862 175.862 177.195 -1.333 RESID 25 (L): CA 54.009 54.009 54.909 -0.900 RESID 25 (L): CB 43.617 43.617 42.724 0.893 RESID 25 (L): H 7.381 7.381 8.211 -0.830 RESID 26 (N): N 118.019 118.019 116.920 1.099 RESID 26 (N): HA 4.289 4.289 4.361 -0.072 RESID 26 (N): C 173.478 173.478 173.818 -0.340 RESID 26 (N): CA 54.193 54.193 54.054 0.139 RESID 26 (N): CB 37.358 37.358 37.018 0.340 RESID 26 (N): H 7.966 7.966 7.849 0.117 RESID 27 (L): N 118.539 118.539 113.478 5.061 RESID 27 (L): HA 4.583 4.583 4.871 -0.288 RESID 27 (L): C 174.995 174.995 174.827 0.168 RESID 27 (L): CA 53.740 53.740 53.349 0.391 RESID 27 (L): CB 46.165 46.165 44.499 1.666 RESID 27 (L): H 8.023 8.023 7.917 0.106 RESID 28 (N): N 121.416 121.416 117.348 4.068 RESID 28 (N): HA 4.880 4.880 4.863 0.017 RESID 28 (N): C 174.980 174.980 174.798 0.182 RESID 28 (N): CA 51.344 51.344 51.378 -0.034 RESID 28 (N): CB 42.553 42.553 41.108 1.446 RESID 28 (N): H 8.889 8.889 8.090 0.799 RESID 29 (I): N 120.022 120.022 120.759 -0.737 RESID 29 (I): HA 3.327 3.327 4.123 -0.796 RESID 29 (I): C 176.499 176.499 176.847 -0.348 RESID 29 (I): CA 63.244 63.244 62.487 0.757 RESID 29 (I): CB 36.266 36.266 37.266 -1.000 RESID 29 (I): H 8.396 8.396 8.405 -0.009 RESID 30 (D): N 121.326 121.326 123.057 -1.731 RESID 30 (D): HA 4.401 4.401 4.382 0.019 RESID 30 (D): C 175.994 175.994 174.879 1.115 RESID 30 (D): CA 57.943 57.943 55.098 2.845 RESID 30 (D): CB 38.815 38.815 40.578 -1.763 RESID 30 (D): H 9.114 9.114 8.777 0.337 RESID 31 (D): N 121.764 121.764 119.377 2.387 RESID 31 (D): HA 4.693 4.693 4.711 -0.018 RESID 31 (D): C 175.904 175.904 175.677 0.227 RESID 31 (D): CA 55.292 55.292 54.008 1.284 RESID 31 (D): CB 41.176 41.176 42.625 -1.449 RESID 31 (D): H 8.056 8.056 7.915 0.141 RESID 32 (E): N 120.895 120.895 123.675 -2.780 RESID 32 (E): HA 4.696 4.696 4.425 0.271 RESID 32 (E): C 176.717 176.717 174.989 1.728 RESID 32 (E): CA 56.409 56.409 56.037 0.372 RESID 32 (E): CB 31.304 31.304 30.869 0.435 RESID 32 (E): H 8.683 8.683 8.444 0.239 RESID 33 (V): N 114.605 114.605 119.486 -4.881 RESID 33 (V): HA 5.006 5.006 4.334 0.672 RESID 33 (V): C 173.447 173.447 174.273 -0.826 RESID 33 (V): CA 58.428 58.428 59.648 -1.220 RESID 33 (V): CB 35.764 35.764 34.987 0.777 RESID 33 (V): H 8.423 8.423 8.100 0.323 RESID 34 (K): N 122.276 122.276 123.638 -1.362 RESID 34 (K): HA 4.767 4.767 4.677 0.090 RESID 34 (K): C 175.062 175.062 175.251 -0.189 RESID 34 (K): CA 54.652 54.652 55.052 -0.400 RESID 34 (K): CB 34.857 34.857 34.169 0.688 RESID 34 (K): H 8.989 8.989 8.738 0.251 RESID 35 (I): N 124.021 124.021 128.309 -4.288 RESID 35 (I): HA 5.054 5.054 4.769 0.285 RESID 35 (I): C 174.111 174.111 175.369 -1.258 RESID 35 (I): CA 60.238 60.238 58.902 1.336 RESID 35 (I): CB 39.989 39.989 36.841 3.148 RESID 35 (I): H 8.717 8.717 8.665 0.052 RESID 36 (D): N 126.126 126.126 128.638 -2.512 RESID 36 (D): HA 5.054 5.054 4.969 0.085 RESID 36 (D): C 173.496 173.496 174.354 -0.858 RESID 36 (D): CA 52.243 52.243 52.944 -0.701 RESID 36 (D): CB 45.280 45.280 44.300 0.980 RESID 36 (D): H 8.948 8.948 8.707 0.241 RESID 37 (L): N 123.664 123.664 123.878 -0.214 RESID 37 (L): HA 5.201 5.201 5.144 0.057 RESID 37 (L): C 175.865 175.865 175.933 -0.068 RESID 37 (L): CA 54.061 54.061 53.663 0.398 RESID 37 (L): CB 44.306 44.306 42.723 1.583 RESID 37 (L): H 8.629 8.629 8.562 0.067 RESID 38 (V): N 126.795 126.795 125.967 0.828 RESID 38 (V): HA 4.189 4.189 4.328 -0.139 RESID 38 (V): C 175.379 175.379 175.191 0.188 RESID 38 (V): CA 61.480 61.480 61.608 -0.129 RESID 38 (V): CB 35.102 35.102 35.290 -0.188 RESID 38 (V): H 8.772 8.772 8.812 -0.040 RESID 39 (D): N 127.355 127.355 127.125 0.230 RESID 39 (D): HA 4.221 4.221 4.295 -0.074 RESID 39 (D): C 175.944 175.944 176.755 -0.811 RESID 39 (D): CA 55.224 55.224 54.697 0.527 RESID 39 (D): CB 40.006 40.006 40.481 -0.475 RESID 39 (D): H 9.154 9.154 9.110 0.044 RESID 40 (G): N 103.124 103.124 102.440 0.684 RESID 40 (G): C 172.842 172.842 173.614 -0.772 RESID 40 (G): CA 46.062 46.062 45.162 0.900 RESID 40 (G): H 8.425 8.425 8.500 -0.075 RESID 41 (K): N 117.155 117.155 118.038 -0.883 RESID 41 (K): HA 4.745 4.745 4.633 0.112 RESID 41 (K): C 174.385 174.385 174.572 -0.187 RESID 41 (K): CA 54.490 54.490 53.982 0.508 RESID 41 (K): CB 35.244 35.244 35.105 0.139 RESID 41 (K): H 7.676 7.676 7.980 -0.304 RESID 42 (L): N 119.938 119.938 121.990 -2.052 RESID 42 (L): HA 5.066 5.066 4.705 0.361 RESID 42 (L): C 174.895 174.895 176.576 -1.681 RESID 42 (L): CA 53.560 53.560 54.477 -0.916 RESID 42 (L): CB 43.448 43.448 42.742 0.706 RESID 42 (L): H 8.585 8.585 8.531 0.054 RESID 43 (I): N 123.764 123.764 125.159 -1.395 RESID 43 (I): HA 4.925 4.925 4.398 0.527 RESID 43 (I): C 175.893 175.893 174.442 1.451 RESID 43 (I): CA 59.287 59.287 59.244 0.043 RESID 43 (I): CB 39.178 39.178 39.821 -0.643 RESID 43 (I): H 9.075 9.075 9.052 0.023 RESID 44 (I): N 126.815 126.815 127.148 -0.333 RESID 44 (I): HA 4.956 4.956 4.676 0.280 RESID 44 (I): C 174.230 174.230 175.654 -1.424 RESID 44 (I): CA 60.218 60.218 58.906 1.312 RESID 44 (I): CB 39.161 39.161 37.620 1.541 RESID 44 (I): H 9.411 9.411 8.560 0.851 RESID 45 (E): N 126.742 126.742 129.534 -2.792 RESID 45 (E): HA 5.174 5.174 4.922 0.252 RESID 45 (E): CA 51.951 51.951 52.391 -0.440 RESID 45 (E): CB 33.866 33.866 32.810 1.056 RESID 45 (E): H 8.929 8.929 8.675 0.254 RESID 46 (P): HA 4.552 4.552 4.473 0.079 RESID 46 (P): C 175.856 175.856 176.052 -0.196 RESID 46 (P): CA 63.215 63.215 62.364 0.852 RESID 46 (P): CB 32.438 32.438 32.664 -0.226 RESID 47 (V): N 123.846 123.846 120.850 2.996 RESID 47 (V): HA 4.017 4.017 4.220 -0.203 RESID 47 (V): C 175.776 175.776 175.402 0.374 RESID 47 (V): CA 62.656 62.656 61.133 1.523 RESID 47 (V): CB 32.271 32.271 31.983 0.288 RESID 47 (V): H 7.893 7.893 8.203 -0.310 RESID 48 (R): N 126.674 126.674 128.474 -1.800 RESID 48 (R): HA 4.406 4.406 4.329 0.077 RESID 48 (R): C 175.887 175.887 175.978 -0.091 RESID 48 (R): CA 55.520 55.520 56.553 -1.033 RESID 48 (R): CB 30.801 30.801 30.835 -0.034 RESID 48 (R): H 8.646 8.646 8.581 0.065 RESID 49 (K): N 124.176 124.176 124.027 0.149 RESID 49 (K): HA 4.359 4.359 4.442 -0.083 RESID 49 (K): C 175.579 175.579 176.113 -0.534 RESID 49 (K): CA 56.170 56.170 55.903 0.267 RESID 49 (K): CB 33.218 33.218 30.547 2.671 RESID 49 (K): H 8.563 8.563 8.463 0.100 N HA C CA CB H RESID -14 (K): -2.346 -0.322 -1.252 -0.907 -0.949 0.012 RESID -13 (V): 2.418 0.074 -1.447 -2.667 0.989 -0.155 RESID -12 (H): 7.519 ----- ----- -0.171 1.561 0.262 RESID -7 (H): ----- 0.451 0.826 -1.810 0.810 ----- RESID -6 (M): 3.709 -0.148 -1.490 -0.319 -1.917 -0.983 RESID -5 (S): 2.735 0.470 -0.021 -4.081 2.863 -0.515 RESID -4 (D): 1.273 -0.065 -0.957 -1.802 -0.010 0.184 RESID -3 (D): 5.685 0.121 0.260 -0.624 0.542 -0.195 RESID -2 (D): 0.915 -0.040 -1.385 -1.048 -0.889 0.389 RESID -1 (D): 2.006 0.007 -0.093 -0.259 -0.225 0.295 RESID 0 (K): 0.821 -0.267 0.752 0.946 0.240 0.640 RESID 1 (G): -2.452 ----- -0.903 0.509 ----- -0.057 RESID 2 (I): -2.260 -0.018 0.853 0.089 0.113 0.710 RESID 3 (H): 1.480 0.305 0.763 -0.567 -0.503 0.604 RESID 4 (S): -0.270 0.008 0.964 -1.649 -0.371 0.159 RESID 5 (S): -2.044 0.681 0.013 -0.970 1.003 0.330 RESID 6 (V): -0.609 -0.040 -0.030 0.475 -0.984 -0.226 RESID 7 (K): -0.465 0.175 -0.023 0.060 0.910 0.081 RESID 8 (R): -1.232 -0.362 -1.539 0.179 -0.046 0.098 RESID 9 (W): 0.465 -0.070 0.389 -1.769 -1.115 -0.162 RESID 10 (G): -0.507 ----- -0.327 0.810 ----- 0.934 RESID 11 (N): 2.248 -0.153 1.035 0.368 0.475 0.140 RESID 12 (S): -0.878 0.062 ----- 1.085 0.627 0.109 RESID 13 (P): ----- -0.105 1.411 -0.493 0.781 ----- RESID 14 (A): -3.362 0.425 -0.284 0.657 1.177 0.157 RESID 15 (V): -5.915 0.261 -0.316 -0.776 0.767 -0.060 RESID 16 (R): -2.861 0.279 0.244 0.653 -0.205 0.438 RESID 17 (I): -3.313 0.081 ----- -1.702 0.233 -0.225 RESID 18 (P): ----- -0.103 0.580 0.452 0.485 ----- RESID 19 (A): 1.236 -0.062 0.499 0.792 0.188 0.209 RESID 20 (T): -7.148 -0.112 1.046 -2.138 -0.217 -0.033 RESID 21 (L): 0.061 0.049 -0.398 -0.314 -0.085 -0.671 RESID 22 (M): -1.384 0.153 0.225 -2.236 -1.251 -0.394 RESID 23 (Q): -0.516 0.055 1.504 0.246 -0.249 -0.043 RESID 24 (A): 1.012 -0.124 0.443 0.438 -0.387 -0.001 RESID 25 (L): -1.297 0.007 -1.333 -0.900 0.893 -0.830 RESID 26 (N): 1.099 -0.072 -0.340 0.139 0.340 0.117 RESID 27 (L): 5.061 -0.288 0.168 0.391 1.666 0.106 RESID 28 (N): 4.068 0.017 0.182 -0.034 1.446 0.799 RESID 29 (I): -0.737 -0.796 -0.348 0.757 -1.000 -0.009 RESID 30 (D): -1.731 0.019 1.115 2.845 -1.763 0.337 RESID 31 (D): 2.387 -0.018 0.227 1.284 -1.449 0.141 RESID 32 (E): -2.780 0.271 1.728 0.372 0.435 0.239 RESID 33 (V): -4.881 0.672 -0.826 -1.220 0.777 0.323 RESID 34 (K): -1.362 0.090 -0.189 -0.400 0.688 0.251 RESID 35 (I): -4.288 0.285 -1.258 1.336 3.148 0.052 RESID 36 (D): -2.512 0.085 -0.858 -0.701 0.980 0.241 RESID 37 (L): -0.214 0.057 -0.068 0.398 1.583 0.067 RESID 38 (V): 0.828 -0.139 0.188 -0.129 -0.188 -0.040 RESID 39 (D): 0.230 -0.074 -0.811 0.527 -0.475 0.044 RESID 40 (G): 0.684 ----- -0.772 0.900 ----- -0.075 RESID 41 (K): -0.883 0.112 -0.187 0.508 0.139 -0.304 RESID 42 (L): -2.052 0.361 -1.681 -0.916 0.706 0.054 RESID 43 (I): -1.395 0.527 1.451 0.043 -0.643 0.023 RESID 44 (I): -0.333 0.280 -1.424 1.312 1.541 0.851 RESID 45 (E): -2.792 0.252 ----- -0.440 1.056 0.254 RESID 46 (P): ----- 0.079 -0.196 0.852 -0.226 ----- RESID 47 (V): 2.996 -0.203 0.374 1.523 0.288 -0.310 RESID 48 (R): -1.800 0.077 -0.091 -1.033 -0.034 0.065 RESID 49 (K): 0.149 -0.083 -0.534 0.267 2.671 0.100 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 56 Average Difference: 0.277 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 63 Average Difference: -0.052 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 57 Average Difference: 0.068 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 61 Average Difference: 0.179 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 58 Average Difference: -0.299 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 56 Average Difference: -0.081 +/- 0.366 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.516 0.091 RESID -15 (H): C 174.805 174.805 174.997 -0.192 RESID -15 (H): CA 56.098 56.098 57.179 -1.081 RESID -15 (H): CB 30.380 30.380 30.461 -0.081 RESID -14 (K): N 122.750 122.750 120.234 2.516 RESID -14 (K): HA 4.243 4.243 4.330 -0.087 RESID -14 (K): C 176.150 176.150 175.574 0.576 RESID -14 (K): CA 56.348 56.348 55.380 0.968 RESID -14 (K): CB 32.985 32.985 33.937 -0.952 RESID -14 (K): H 8.354 8.354 7.609 0.745 RESID -13 (V): N 121.546 121.546 119.777 1.769 RESID -13 (V): HA 3.978 3.978 3.764 0.214 RESID -13 (V): C 175.611 175.611 176.006 -0.395 RESID -13 (V): CA 62.148 62.148 63.917 -1.769 RESID -13 (V): CB 32.815 32.815 32.159 0.656 RESID -13 (V): H 8.098 8.098 8.233 -0.135 RESID -12 (H): N 123.329 123.329 116.888 6.441 RESID -12 (H): CA 55.526 55.526 54.270 1.256 RESID -12 (H): CB 30.440 30.440 28.819 1.621 RESID -12 (H): H 8.438 8.438 7.667 0.771 RESID -7 (H): HA 4.606 4.606 4.313 0.293 RESID -7 (H): C 174.714 174.714 174.651 0.063 RESID -7 (H): CA 55.981 55.981 55.361 0.620 RESID -7 (H): CB 29.905 29.905 30.597 -0.692 RESID -6 (M): N 122.431 122.431 124.129 -1.698 RESID -6 (M): HA 4.453 4.453 4.474 -0.021 RESID -6 (M): C 176.091 176.091 175.470 0.621 RESID -6 (M): CA 55.658 55.658 55.271 0.387 RESID -6 (M): CB 32.952 32.952 34.737 -1.785 RESID -6 (M): H 8.520 8.520 8.363 0.157 RESID -5 (S): N 116.616 116.616 118.411 -1.795 RESID -5 (S): HA 4.444 4.444 4.153 0.291 RESID -5 (S): C 174.462 174.462 174.725 -0.263 RESID -5 (S): CA 58.379 58.379 58.657 -0.278 RESID -5 (S): CB 63.989 63.989 62.345 1.644 RESID -5 (S): H 8.410 8.410 8.749 -0.339 RESID -4 (D): N 122.320 122.320 121.008 1.312 RESID -4 (D): HA 4.602 4.602 4.437 0.165 RESID -4 (D): C 176.198 176.198 176.230 -0.032 RESID -4 (D): CA 54.780 54.780 56.390 -1.610 RESID -4 (D): CB 41.117 41.117 40.966 0.151 RESID -4 (D): H 8.429 8.429 8.750 -0.321 RESID -3 (D): N 119.793 119.793 116.467 3.326 RESID -3 (D): HA 4.564 4.564 4.539 0.025 RESID -3 (D): C 176.246 176.246 176.620 -0.374 RESID -3 (D): CA 54.729 54.729 55.543 -0.814 RESID -3 (D): CB 41.194 41.194 40.887 0.307 RESID -3 (D): H 8.206 8.206 8.236 -0.030 RESID -2 (D): N 120.270 120.270 118.383 1.887 RESID -2 (D): HA 4.567 4.567 4.619 -0.052 RESID -2 (D): C 176.053 176.053 176.181 -0.128 RESID -2 (D): CA 54.738 54.738 55.119 -0.381 RESID -2 (D): CB 41.244 41.244 42.256 -1.012 RESID -2 (D): H 8.170 8.170 7.624 0.546 RESID -1 (D): N 120.279 120.279 120.905 -0.626 RESID -1 (D): HA 4.590 4.590 4.589 0.001 RESID -1 (D): C 176.306 176.306 176.323 -0.017 RESID -1 (D): CA 54.415 54.415 54.598 -0.183 RESID -1 (D): CB 41.104 41.104 41.858 -0.754 RESID -1 (D): H 8.225 8.225 8.161 0.064 RESID 0 (K): N 121.408 121.408 123.946 -2.538 RESID 0 (K): HA 4.385 4.385 4.408 -0.023 RESID 0 (K): C 177.017 177.017 176.520 0.497 RESID 0 (K): CA 56.097 56.097 56.199 -0.102 RESID 0 (K): CB 32.969 32.969 32.495 0.474 RESID 0 (K): H 8.251 8.251 8.316 -0.065 RESID 1 (G): N 109.054 109.054 110.321 -1.267 RESID 1 (G): C 173.630 173.630 173.626 0.004 RESID 1 (G): CA 45.285 45.285 44.523 0.762 RESID 1 (G): H 8.370 8.370 7.825 0.545 RESID 2 (I): N 120.862 120.862 123.821 -2.959 RESID 2 (I): HA 4.297 4.297 4.033 0.264 RESID 2 (I): C 175.993 175.993 176.149 -0.156 RESID 2 (I): CA 60.832 60.832 61.505 -0.673 RESID 2 (I): CB 39.733 39.733 38.228 1.504 RESID 2 (I): H 8.579 8.579 7.960 0.619 RESID 3 (H): N 124.483 124.483 128.027 -3.544 RESID 3 (H): HA 5.234 5.234 4.692 0.542 RESID 3 (H): C 174.751 174.751 174.811 -0.060 RESID 3 (H): CA 55.285 55.285 56.109 -0.824 RESID 3 (H): CB 30.076 30.076 29.865 0.211 RESID 3 (H): H 8.920 8.920 8.888 0.032 RESID 4 (S): N 117.417 117.417 121.437 -4.020 RESID 4 (S): HA 4.712 4.712 4.828 -0.116 RESID 4 (S): C 174.112 174.112 174.079 0.033 RESID 4 (S): CA 56.102 56.102 57.701 -1.599 RESID 4 (S): CB 64.679 64.679 64.582 0.097 RESID 4 (S): H 8.925 8.925 8.795 0.130 RESID 5 (S): N 114.372 114.372 116.212 -1.840 RESID 5 (S): HA 5.390 5.390 4.628 0.762 RESID 5 (S): C 173.075 173.075 172.954 0.121 RESID 5 (S): CA 57.153 57.153 58.138 -0.985 RESID 5 (S): CB 65.752 65.752 65.295 0.457 RESID 5 (S): H 8.623 8.623 8.387 0.236 RESID 6 (V): N 121.311 121.311 123.992 -2.681 RESID 6 (V): HA 4.169 4.169 4.056 0.113 RESID 6 (V): C 175.872 175.872 175.913 -0.041 RESID 6 (V): CA 62.746 62.746 62.917 -0.172 RESID 6 (V): CB 31.497 31.497 31.824 -0.327 RESID 6 (V): H 8.384 8.384 8.429 -0.045 RESID 7 (K): N 128.341 128.341 129.565 -1.224 RESID 7 (K): HA 4.965 4.965 4.723 0.242 RESID 7 (K): C 174.655 174.655 174.798 -0.143 RESID 7 (K): CA 53.609 53.609 53.709 -0.100 RESID 7 (K): CB 36.574 36.574 35.113 1.461 RESID 7 (K): H 9.042 9.042 8.588 0.454 RESID 8 (R): N 120.527 120.527 121.543 -1.016 RESID 8 (R): HA 4.364 4.364 4.669 -0.305 RESID 8 (R): C 174.148 174.148 175.675 -1.527 RESID 8 (R): CA 56.176 56.176 56.026 0.150 RESID 8 (R): CB 31.506 31.506 31.519 -0.013 RESID 8 (R): H 8.791 8.791 8.670 0.121 RESID 9 (W): N 131.164 131.164 130.711 0.453 RESID 9 (W): HA 4.652 4.652 4.719 -0.067 RESID 9 (W): C 176.351 176.351 175.862 0.489 RESID 9 (W): CA 53.037 53.037 54.797 -1.760 RESID 9 (W): CB 28.066 28.066 29.299 -1.233 RESID 9 (W): H 8.994 8.994 9.209 -0.215 RESID 10 (G): N 117.757 117.757 118.179 -0.422 RESID 10 (G): C 173.798 173.798 173.391 0.407 RESID 10 (G): CA 47.324 47.324 46.522 0.802 RESID 10 (G): H 9.134 9.134 8.196 0.938 RESID 11 (N): N 125.396 125.396 120.930 4.466 RESID 11 (N): HA 4.769 4.769 4.793 -0.024 RESID 11 (N): C 175.190 175.190 174.467 0.723 RESID 11 (N): CA 52.742 52.742 52.364 0.378 RESID 11 (N): CB 39.310 39.310 38.811 0.499 RESID 11 (N): H 8.667 8.667 8.362 0.305 RESID 12 (S): N 115.939 115.939 116.535 -0.596 RESID 12 (S): HA 5.038 5.038 4.873 0.165 RESID 12 (S): CA 56.293 56.293 54.889 1.404 RESID 12 (S): CB 65.254 65.254 65.041 0.213 RESID 12 (S): H 7.798 7.798 7.824 -0.026 RESID 13 (P): HA 4.863 4.863 4.924 -0.061 RESID 13 (P): C 177.322 177.322 175.890 1.432 RESID 13 (P): CA 62.129 62.129 62.756 -0.627 RESID 13 (P): CB 32.618 32.618 31.847 0.771 RESID 14 (A): N 125.096 125.096 127.955 -2.859 RESID 14 (A): HA 5.289 5.289 4.850 0.439 RESID 14 (A): C 174.888 174.888 175.281 -0.393 RESID 14 (A): CA 51.770 51.770 51.165 0.605 RESID 14 (A): CB 24.271 24.271 22.937 1.334 RESID 14 (A): H 9.419 9.419 9.210 0.209 RESID 15 (V): N 116.316 116.316 122.632 -6.316 RESID 15 (V): HA 4.741 4.741 4.268 0.473 RESID 15 (V): C 175.375 175.375 176.278 -0.903 RESID 15 (V): CA 59.832 59.832 61.205 -1.373 RESID 15 (V): CB 35.541 35.541 33.773 1.768 RESID 15 (V): H 8.491 8.491 8.469 0.022 RESID 16 (R): N 125.595 125.595 126.068 -0.473 RESID 16 (R): HA 4.733 4.733 4.355 0.378 RESID 16 (R): C 176.071 176.071 175.296 0.775 RESID 16 (R): CA 56.204 56.204 55.921 0.283 RESID 16 (R): CB 30.493 30.493 30.641 -0.148 RESID 16 (R): H 8.812 8.812 8.448 0.364 RESID 17 (I): N 123.572 123.572 126.350 -2.778 RESID 17 (I): HA 4.395 4.395 4.377 0.018 RESID 17 (I): CA 56.591 56.591 56.958 -0.367 RESID 17 (I): CB 38.781 38.781 38.031 0.750 RESID 17 (I): H 8.020 8.020 8.362 -0.342 RESID 18 (P): HA 4.391 4.391 4.478 -0.087 RESID 18 (P): C 177.860 177.860 177.265 0.595 RESID 18 (P): CA 62.868 62.868 62.831 0.037 RESID 18 (P): CB 32.836 32.836 32.108 0.728 RESID 19 (A): N 128.602 128.602 126.795 1.807 RESID 19 (A): HA 3.938 3.938 3.968 -0.030 RESID 19 (A): C 180.059 180.059 178.801 1.258 RESID 19 (A): CA 55.875 55.875 54.757 1.118 RESID 19 (A): CB 18.300 18.300 18.831 -0.531 RESID 19 (A): H 8.975 8.975 8.831 0.144 RESID 20 (T): N 108.352 108.352 113.954 -5.602 RESID 20 (T): HA 4.041 4.041 3.948 0.093 RESID 20 (T): C 177.381 177.381 176.371 1.010 RESID 20 (T): CA 64.688 64.688 66.636 -1.948 RESID 20 (T): CB 68.155 68.155 68.538 -0.383 RESID 20 (T): H 8.263 8.263 7.908 0.355 RESID 21 (L): N 121.199 121.199 121.369 -0.170 RESID 21 (L): HA 4.226 4.226 4.184 0.042 RESID 21 (L): C 178.002 178.002 178.582 -0.580 RESID 21 (L): CA 56.943 56.943 57.453 -0.510 RESID 21 (L): CB 41.032 41.032 41.163 -0.131 RESID 21 (L): H 7.040 7.040 7.608 -0.568 RESID 22 (M): N 117.150 117.150 118.655 -1.505 RESID 22 (M): HA 4.019 4.019 3.942 0.077 RESID 22 (M): C 178.951 178.951 178.752 0.199 RESID 22 (M): CA 57.881 57.881 58.869 -0.988 RESID 22 (M): CB 30.803 30.803 31.370 -0.567 RESID 22 (M): H 7.415 7.415 8.226 -0.811 RESID 23 (Q): N 116.690 116.690 116.728 -0.038 RESID 23 (Q): HA 4.160 4.160 4.113 0.047 RESID 23 (Q): C 179.589 179.589 178.622 0.967 RESID 23 (Q): CA 58.515 58.515 58.285 0.230 RESID 23 (Q): CB 28.288 28.288 28.480 -0.192 RESID 23 (Q): H 7.953 7.953 8.095 -0.142 RESID 24 (A): N 122.104 122.104 121.785 0.319 RESID 24 (A): HA 4.108 4.108 4.204 -0.096 RESID 24 (A): C 179.010 179.010 178.594 0.416 RESID 24 (A): CA 54.745 54.745 54.458 0.287 RESID 24 (A): CB 18.719 18.719 18.980 -0.261 RESID 24 (A): H 7.617 7.617 7.626 -0.009 RESID 25 (L): N 115.630 115.630 115.970 -0.340 RESID 25 (L): HA 4.306 4.306 4.364 -0.058 RESID 25 (L): C 175.862 175.862 176.578 -0.716 RESID 25 (L): CA 54.009 54.009 54.906 -0.897 RESID 25 (L): CB 43.617 43.617 42.474 1.143 RESID 25 (L): H 7.381 7.381 7.978 -0.597 RESID 26 (N): N 118.019 118.019 115.001 3.018 RESID 26 (N): HA 4.289 4.289 4.444 -0.155 RESID 26 (N): C 173.478 173.478 174.649 -1.171 RESID 26 (N): CA 54.193 54.193 54.328 -0.135 RESID 26 (N): CB 37.358 37.358 37.240 0.118 RESID 26 (N): H 7.966 7.966 7.838 0.128 RESID 27 (L): N 118.539 118.539 115.327 3.212 RESID 27 (L): HA 4.583 4.583 4.675 -0.092 RESID 27 (L): C 174.995 174.995 174.616 0.379 RESID 27 (L): CA 53.740 53.740 53.571 0.169 RESID 27 (L): CB 46.165 46.165 44.188 1.977 RESID 27 (L): H 8.023 8.023 7.757 0.266 RESID 28 (N): N 121.416 121.416 117.103 4.313 RESID 28 (N): HA 4.880 4.880 4.867 0.013 RESID 28 (N): C 174.980 174.980 174.415 0.565 RESID 28 (N): CA 51.344 51.344 51.670 -0.326 RESID 28 (N): CB 42.553 42.553 41.607 0.946 RESID 28 (N): H 8.889 8.889 8.213 0.676 RESID 29 (I): N 120.022 120.022 121.345 -1.323 RESID 29 (I): HA 3.327 3.327 3.976 -0.649 RESID 29 (I): C 176.499 176.499 176.570 -0.071 RESID 29 (I): CA 63.244 63.244 62.789 0.455 RESID 29 (I): CB 36.266 36.266 37.252 -0.986 RESID 29 (I): H 8.396 8.396 8.401 -0.005 RESID 30 (D): N 121.326 121.326 121.033 0.293 RESID 30 (D): HA 4.401 4.401 4.373 0.028 RESID 30 (D): C 175.994 175.994 174.907 1.087 RESID 30 (D): CA 57.943 57.943 55.367 2.576 RESID 30 (D): CB 38.815 38.815 40.270 -1.455 RESID 30 (D): H 9.114 9.114 8.795 0.319 RESID 31 (D): N 121.764 121.764 120.138 1.626 RESID 31 (D): HA 4.693 4.693 4.681 0.012 RESID 31 (D): C 175.904 175.904 175.990 -0.086 RESID 31 (D): CA 55.292 55.292 54.367 0.925 RESID 31 (D): CB 41.176 41.176 42.051 -0.875 RESID 31 (D): H 8.056 8.056 7.833 0.223 RESID 32 (E): N 120.895 120.895 126.197 -5.302 RESID 32 (E): HA 4.696 4.696 4.367 0.329 RESID 32 (E): C 176.717 176.717 174.971 1.746 RESID 32 (E): CA 56.409 56.409 56.297 0.112 RESID 32 (E): CB 31.304 31.304 30.558 0.746 RESID 32 (E): H 8.683 8.683 8.658 0.025 RESID 33 (V): N 114.605 114.605 119.764 -5.159 RESID 33 (V): HA 5.006 5.006 4.421 0.585 RESID 33 (V): C 173.447 173.447 174.633 -1.186 RESID 33 (V): CA 58.428 58.428 59.307 -0.879 RESID 33 (V): CB 35.764 35.764 35.212 0.552 RESID 33 (V): H 8.423 8.423 8.195 0.228 RESID 34 (K): N 122.276 122.276 124.021 -1.745 RESID 34 (K): HA 4.767 4.767 4.530 0.237 RESID 34 (K): C 175.062 175.062 175.680 -0.618 RESID 34 (K): CA 54.652 54.652 55.399 -0.747 RESID 34 (K): CB 34.857 34.857 33.483 1.374 RESID 34 (K): H 8.989 8.989 8.439 0.550 RESID 35 (I): N 124.021 124.021 127.154 -3.133 RESID 35 (I): HA 5.054 5.054 4.618 0.436 RESID 35 (I): C 174.111 174.111 175.361 -1.250 RESID 35 (I): CA 60.238 60.238 60.205 0.033 RESID 35 (I): CB 39.989 39.989 37.591 2.398 RESID 35 (I): H 8.717 8.717 8.710 0.007 RESID 36 (D): N 126.126 126.126 128.259 -2.133 RESID 36 (D): HA 5.054 5.054 4.924 0.130 RESID 36 (D): C 173.496 173.496 174.487 -0.991 RESID 36 (D): CA 52.243 52.243 52.787 -0.544 RESID 36 (D): CB 45.280 45.280 44.099 1.181 RESID 36 (D): H 8.948 8.948 8.790 0.158 RESID 37 (L): N 123.664 123.664 126.007 -2.343 RESID 37 (L): HA 5.201 5.201 5.085 0.116 RESID 37 (L): C 175.865 175.865 175.587 0.278 RESID 37 (L): CA 54.061 54.061 54.103 -0.042 RESID 37 (L): CB 44.306 44.306 42.754 1.552 RESID 37 (L): H 8.629 8.629 8.552 0.077 RESID 38 (V): N 126.795 126.795 126.551 0.244 RESID 38 (V): HA 4.189 4.189 4.287 -0.098 RESID 38 (V): C 175.379 175.379 174.990 0.389 RESID 38 (V): CA 61.480 61.480 62.170 -0.690 RESID 38 (V): CB 35.102 35.102 34.764 0.339 RESID 38 (V): H 8.772 8.772 8.333 0.439 RESID 39 (D): N 127.355 127.355 128.183 -0.828 RESID 39 (D): HA 4.221 4.221 4.307 -0.086 RESID 39 (D): C 175.944 175.944 176.593 -0.649 RESID 39 (D): CA 55.224 55.224 54.852 0.372 RESID 39 (D): CB 40.006 40.006 40.478 -0.472 RESID 39 (D): H 9.154 9.154 9.095 0.059 RESID 40 (G): N 103.124 103.124 102.417 0.707 RESID 40 (G): C 172.842 172.842 173.921 -1.079 RESID 40 (G): CA 46.062 46.062 45.007 1.055 RESID 40 (G): H 8.425 8.425 8.453 -0.028 RESID 41 (K): N 117.155 117.155 120.646 -3.491 RESID 41 (K): HA 4.745 4.745 4.574 0.171 RESID 41 (K): C 174.385 174.385 175.235 -0.850 RESID 41 (K): CA 54.490 54.490 54.726 -0.236 RESID 41 (K): CB 35.244 35.244 34.657 0.587 RESID 41 (K): H 7.676 7.676 7.822 -0.146 RESID 42 (L): N 119.938 119.938 125.761 -5.823 RESID 42 (L): HA 5.066 5.066 4.472 0.594 RESID 42 (L): C 174.895 174.895 176.590 -1.695 RESID 42 (L): CA 53.560 53.560 54.375 -0.815 RESID 42 (L): CB 43.448 43.448 42.564 0.884 RESID 42 (L): H 8.585 8.585 8.513 0.072 RESID 43 (I): N 123.764 123.764 126.238 -2.474 RESID 43 (I): HA 4.925 4.925 4.325 0.600 RESID 43 (I): C 175.893 175.893 174.467 1.426 RESID 43 (I): CA 59.287 59.287 59.453 -0.166 RESID 43 (I): CB 39.178 39.178 38.542 0.636 RESID 43 (I): H 9.075 9.075 9.042 0.033 RESID 44 (I): N 126.815 126.815 128.589 -1.774 RESID 44 (I): HA 4.956 4.956 4.972 -0.016 RESID 44 (I): C 174.230 174.230 176.039 -1.809 RESID 44 (I): CA 60.218 60.218 58.890 1.328 RESID 44 (I): CB 39.161 39.161 38.268 0.893 RESID 44 (I): H 9.411 9.411 8.678 0.733 RESID 45 (E): N 126.742 126.742 128.046 -1.304 RESID 45 (E): HA 5.174 5.174 4.902 0.272 RESID 45 (E): CA 51.951 51.951 52.921 -0.970 RESID 45 (E): CB 33.866 33.866 32.704 1.162 RESID 45 (E): H 8.929 8.929 8.314 0.615 RESID 46 (P): HA 4.552 4.552 4.528 0.024 RESID 46 (P): C 175.856 175.856 176.150 -0.294 RESID 46 (P): CA 63.215 63.215 62.185 1.030 RESID 46 (P): CB 32.438 32.438 32.725 -0.287 RESID 47 (V): N 123.846 123.846 120.731 3.115 RESID 47 (V): HA 4.017 4.017 4.317 -0.300 RESID 47 (V): C 175.776 175.776 175.154 0.622 RESID 47 (V): CA 62.656 62.656 61.035 1.621 RESID 47 (V): CB 32.271 32.271 32.621 -0.350 RESID 47 (V): H 7.893 7.893 8.235 -0.342 RESID 48 (R): N 126.674 126.674 128.146 -1.472 RESID 48 (R): HA 4.406 4.406 4.329 0.077 RESID 48 (R): C 175.887 175.887 175.881 0.006 RESID 48 (R): CA 55.520 55.520 56.139 -0.619 RESID 48 (R): CB 30.801 30.801 30.837 -0.036 RESID 48 (R): H 8.646 8.646 8.650 -0.004 RESID 49 (K): N 124.176 124.176 124.142 0.034 RESID 49 (K): HA 4.359 4.359 4.363 -0.004 RESID 49 (K): C 175.579 175.579 175.853 -0.274 RESID 49 (K): CA 56.170 56.170 55.811 0.359 RESID 49 (K): CB 33.218 33.218 31.191 2.027 RESID 49 (K): H 8.563 8.563 8.358 0.205 N HA C CA CB H RESID -14 (K): 2.516 -0.087 0.576 0.968 -0.952 0.745 RESID -13 (V): 1.769 0.214 -0.395 -1.769 0.656 -0.135 RESID -12 (H): 6.441 ----- ----- 1.256 1.621 0.771 RESID -7 (H): ----- 0.293 0.063 0.620 -0.692 ----- RESID -6 (M): -1.698 -0.021 0.621 0.387 -1.785 0.157 RESID -5 (S): -1.795 0.291 -0.263 -0.278 1.644 -0.339 RESID -4 (D): 1.312 0.165 -0.032 -1.610 0.151 -0.321 RESID -3 (D): 3.326 0.025 -0.374 -0.814 0.307 -0.030 RESID -2 (D): 1.887 -0.052 -0.128 -0.381 -1.012 0.546 RESID -1 (D): -0.626 0.001 -0.017 -0.183 -0.754 0.064 RESID 0 (K): -2.538 -0.023 0.497 -0.102 0.474 -0.065 RESID 1 (G): -1.267 ----- 0.004 0.762 ----- 0.545 RESID 2 (I): -2.959 0.264 -0.156 -0.673 1.504 0.619 RESID 3 (H): -3.544 0.542 -0.060 -0.824 0.211 0.032 RESID 4 (S): -4.020 -0.116 0.033 -1.599 0.097 0.130 RESID 5 (S): -1.840 0.762 0.121 -0.985 0.457 0.236 RESID 6 (V): -2.681 0.113 -0.041 -0.172 -0.327 -0.045 RESID 7 (K): -1.224 0.242 -0.143 -0.100 1.461 0.454 RESID 8 (R): -1.016 -0.305 -1.527 0.150 -0.013 0.121 RESID 9 (W): 0.453 -0.067 0.489 -1.760 -1.233 -0.215 RESID 10 (G): -0.422 ----- 0.407 0.802 ----- 0.938 RESID 11 (N): 4.466 -0.024 0.723 0.378 0.499 0.305 RESID 12 (S): -0.596 0.165 ----- 1.404 0.213 -0.026 RESID 13 (P): ----- -0.061 1.432 -0.627 0.771 ----- RESID 14 (A): -2.859 0.439 -0.393 0.605 1.334 0.209 RESID 15 (V): -6.316 0.473 -0.903 -1.373 1.768 0.022 RESID 16 (R): -0.473 0.378 0.775 0.283 -0.148 0.364 RESID 17 (I): -2.778 0.018 ----- -0.367 0.750 -0.342 RESID 18 (P): ----- -0.087 0.595 0.037 0.728 ----- RESID 19 (A): 1.807 -0.030 1.258 1.118 -0.531 0.144 RESID 20 (T): -5.602 0.093 1.010 -1.948 -0.383 0.355 RESID 21 (L): -0.170 0.042 -0.580 -0.510 -0.131 -0.568 RESID 22 (M): -1.505 0.077 0.199 -0.988 -0.567 -0.811 RESID 23 (Q): -0.038 0.047 0.967 0.230 -0.192 -0.142 RESID 24 (A): 0.319 -0.096 0.416 0.287 -0.261 -0.009 RESID 25 (L): -0.340 -0.058 -0.716 -0.897 1.143 -0.597 RESID 26 (N): 3.018 -0.155 -1.171 -0.135 0.118 0.128 RESID 27 (L): 3.212 -0.092 0.379 0.169 1.977 0.266 RESID 28 (N): 4.313 0.013 0.565 -0.326 0.946 0.676 RESID 29 (I): -1.323 -0.649 -0.071 0.455 -0.986 -0.005 RESID 30 (D): 0.293 0.028 1.087 2.576 -1.455 0.319 RESID 31 (D): 1.626 0.012 -0.086 0.925 -0.875 0.223 RESID 32 (E): -5.302 0.329 1.746 0.112 0.746 0.025 RESID 33 (V): -5.159 0.585 -1.186 -0.879 0.552 0.228 RESID 34 (K): -1.745 0.237 -0.618 -0.747 1.374 0.550 RESID 35 (I): -3.133 0.436 -1.250 0.033 2.398 0.007 RESID 36 (D): -2.133 0.130 -0.991 -0.544 1.181 0.158 RESID 37 (L): -2.343 0.116 0.278 -0.042 1.552 0.077 RESID 38 (V): 0.244 -0.098 0.389 -0.690 0.339 0.439 RESID 39 (D): -0.828 -0.086 -0.649 0.372 -0.472 0.059 RESID 40 (G): 0.707 ----- -1.079 1.055 ----- -0.028 RESID 41 (K): -3.491 0.171 -0.850 -0.236 0.587 -0.146 RESID 42 (L): -5.823 0.594 -1.695 -0.815 0.884 0.072 RESID 43 (I): -2.474 0.600 1.426 -0.166 0.636 0.033 RESID 44 (I): -1.774 -0.016 -1.809 1.328 0.893 0.733 RESID 45 (E): -1.304 0.272 ----- -0.970 1.162 0.615 RESID 46 (P): ----- 0.024 -0.294 1.030 -0.287 ----- RESID 47 (V): 3.115 -0.300 0.622 1.621 -0.350 -0.342 RESID 48 (R): -1.472 0.077 0.006 -0.619 -0.036 -0.004 RESID 49 (K): 0.034 -0.004 -0.274 0.359 2.027 0.205 DATA CS_STAT_INFO N RMS: 2.792 ppm Count: 56 Average Difference: 0.781 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 63 Average Difference: -0.097 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.783 ppm Count: 57 Average Difference: 0.022 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 61 Average Difference: 0.097 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 58 Average Difference: -0.339 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 56 Average Difference: -0.132 +/- 0.355 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -15 (H): HA 4.607 4.607 4.794 -0.187 RESID -15 (H): C 174.805 174.805 174.846 -0.041 RESID -15 (H): CA 56.098 56.098 55.773 0.325 RESID -15 (H): CB 30.380 30.380 28.842 1.538 RESID -14 (K): N 122.750 122.750 120.175 2.575 RESID -14 (K): HA 4.243 4.243 4.049 0.194 RESID -14 (K): C 176.150 176.150 174.826 1.324 RESID -14 (K): CA 56.348 56.348 56.208 0.140 RESID -14 (K): CB 32.985 32.985 31.991 0.994 RESID -14 (K): H 8.354 8.354 7.918 0.436 RESID -13 (V): N 121.546 121.546 120.785 0.761 RESID -13 (V): HA 3.978 3.978 4.191 -0.213 RESID -13 (V): C 175.611 175.611 175.427 0.184 RESID -13 (V): CA 62.148 62.148 62.538 -0.390 RESID -13 (V): CB 32.815 32.815 31.583 1.232 RESID -13 (V): H 8.098 8.098 8.260 -0.162 RESID -12 (H): N 123.329 123.329 128.433 -5.104 RESID -12 (H): CA 55.526 55.526 55.662 -0.136 RESID -12 (H): CB 30.440 30.440 30.102 0.338 RESID -12 (H): H 8.438 8.438 8.790 -0.352 RESID -7 (H): HA 4.606 4.606 4.345 0.261 RESID -7 (H): C 174.714 174.714 174.659 0.055 RESID -7 (H): CA 55.981 55.981 56.382 -0.401 RESID -7 (H): CB 29.905 29.905 30.598 -0.692 RESID -6 (M): N 122.431 122.431 123.057 -0.626 RESID -6 (M): HA 4.453 4.453 4.804 -0.351 RESID -6 (M): C 176.091 176.091 175.689 0.402 RESID -6 (M): CA 55.658 55.658 54.022 1.636 RESID -6 (M): CB 32.952 32.952 31.151 1.801 RESID -6 (M): H 8.520 8.520 8.282 0.238 RESID -5 (S): N 116.616 116.616 117.932 -1.316 RESID -5 (S): HA 4.444 4.444 4.272 0.172 RESID -5 (S): C 174.462 174.462 175.030 -0.568 RESID -5 (S): CA 58.379 58.379 60.001 -1.622 RESID -5 (S): CB 63.989 63.989 63.218 0.771 RESID -5 (S): H 8.410 8.410 7.825 0.585 RESID -4 (D): N 122.320 122.320 120.688 1.632 RESID -4 (D): HA 4.602 4.602 4.379 0.223 RESID -4 (D): C 176.198 176.198 176.701 -0.503 RESID -4 (D): CA 54.780 54.780 56.305 -1.525 RESID -4 (D): CB 41.117 41.117 40.460 0.657 RESID -4 (D): H 8.429 8.429 8.391 0.038 RESID -3 (D): N 119.793 119.793 118.396 1.397 RESID -3 (D): HA 4.564 4.564 4.459 0.105 RESID -3 (D): C 176.246 176.246 177.295 -1.049 RESID -3 (D): CA 54.729 54.729 56.584 -1.855 RESID -3 (D): CB 41.194 41.194 41.333 -0.139 RESID -3 (D): H 8.206 8.206 7.532 0.674 RESID -2 (D): N 120.270 120.270 117.736 2.534 RESID -2 (D): HA 4.567 4.567 4.655 -0.088 RESID -2 (D): C 176.053 176.053 175.649 0.404 RESID -2 (D): CA 54.738 54.738 54.673 0.065 RESID -2 (D): CB 41.244 41.244 41.864 -0.620 RESID -2 (D): H 8.170 8.170 7.900 0.270 RESID -1 (D): N 120.279 120.279 120.031 0.248 RESID -1 (D): HA 4.590 4.590 4.568 0.022 RESID -1 (D): C 176.306 176.306 175.817 0.489 RESID -1 (D): CA 54.415 54.415 54.762 -0.347 RESID -1 (D): CB 41.104 41.104 40.047 1.057 RESID -1 (D): H 8.225 8.225 7.617 0.608 RESID 0 (K): N 121.408 121.408 123.516 -2.108 RESID 0 (K): HA 4.385 4.385 4.465 -0.080 RESID 0 (K): C 177.017 177.017 175.668 1.349 RESID 0 (K): CA 56.097 56.097 55.681 0.416 RESID 0 (K): CB 32.969 32.969 33.054 -0.085 RESID 0 (K): H 8.251 8.251 7.784 0.467 RESID 1 (G): N 109.054 109.054 109.643 -0.589 RESID 1 (G): C 173.630 173.630 173.520 0.110 RESID 1 (G): CA 45.285 45.285 44.556 0.729 RESID 1 (G): H 8.370 8.370 7.789 0.581 RESID 2 (I): N 120.862 120.862 123.954 -3.092 RESID 2 (I): HA 4.297 4.297 3.929 0.368 RESID 2 (I): C 175.993 175.993 175.615 0.378 RESID 2 (I): CA 60.832 60.832 61.391 -0.559 RESID 2 (I): CB 39.733 39.733 38.253 1.480 RESID 2 (I): H 8.579 8.579 8.425 0.154 RESID 3 (H): N 124.483 124.483 128.339 -3.856 RESID 3 (H): HA 5.234 5.234 4.647 0.587 RESID 3 (H): C 174.751 174.751 175.304 -0.553 RESID 3 (H): CA 55.285 55.285 56.280 -0.995 RESID 3 (H): CB 30.076 30.076 29.333 0.743 RESID 3 (H): H 8.920 8.920 8.572 0.348 RESID 4 (S): N 117.417 117.417 122.381 -4.964 RESID 4 (S): HA 4.712 4.712 4.671 0.041 RESID 4 (S): C 174.112 174.112 173.330 0.782 RESID 4 (S): CA 56.102 56.102 57.626 -1.524 RESID 4 (S): CB 64.679 64.679 65.047 -0.368 RESID 4 (S): H 8.925 8.925 8.600 0.325 RESID 5 (S): N 114.372 114.372 115.799 -1.427 RESID 5 (S): HA 5.390 5.390 4.534 0.856 RESID 5 (S): C 173.075 173.075 173.073 0.002 RESID 5 (S): CA 57.153 57.153 58.481 -1.328 RESID 5 (S): CB 65.752 65.752 64.960 0.792 RESID 5 (S): H 8.623 8.623 8.243 0.380 RESID 6 (V): N 121.311 121.311 124.174 -2.863 RESID 6 (V): HA 4.169 4.169 3.954 0.215 RESID 6 (V): C 175.872 175.872 176.183 -0.311 RESID 6 (V): CA 62.746 62.746 63.061 -0.315 RESID 6 (V): CB 31.497 31.497 31.675 -0.178 RESID 6 (V): H 8.384 8.384 8.511 -0.127 RESID 7 (K): N 128.341 128.341 129.108 -0.767 RESID 7 (K): HA 4.965 4.965 4.766 0.199 RESID 7 (K): C 174.655 174.655 174.888 -0.233 RESID 7 (K): CA 53.609 53.609 53.822 -0.213 RESID 7 (K): CB 36.574 36.574 34.972 1.602 RESID 7 (K): H 9.042 9.042 8.816 0.226 RESID 8 (R): N 120.527 120.527 121.579 -1.052 RESID 8 (R): HA 4.364 4.364 4.720 -0.356 RESID 8 (R): C 174.148 174.148 175.660 -1.512 RESID 8 (R): CA 56.176 56.176 55.958 0.218 RESID 8 (R): CB 31.506 31.506 31.424 0.082 RESID 8 (R): H 8.791 8.791 8.675 0.116 RESID 9 (W): N 131.164 131.164 130.708 0.456 RESID 9 (W): HA 4.652 4.652 4.707 -0.055 RESID 9 (W): C 176.351 176.351 175.932 0.419 RESID 9 (W): CA 53.037 53.037 54.878 -1.841 RESID 9 (W): CB 28.066 28.066 29.113 -1.047 RESID 9 (W): H 8.994 8.994 9.205 -0.211 RESID 10 (G): N 117.757 117.757 118.011 -0.254 RESID 10 (G): C 173.798 173.798 174.063 -0.265 RESID 10 (G): CA 47.324 47.324 46.246 1.077 RESID 10 (G): H 9.134 9.134 8.196 0.938 RESID 11 (N): N 125.396 125.396 123.846 1.550 RESID 11 (N): HA 4.769 4.769 4.963 -0.194 RESID 11 (N): C 175.190 175.190 174.268 0.922 RESID 11 (N): CA 52.742 52.742 52.740 0.002 RESID 11 (N): CB 39.310 39.310 39.553 -0.243 RESID 11 (N): H 8.667 8.667 8.590 0.077 RESID 12 (S): N 115.939 115.939 117.013 -1.074 RESID 12 (S): HA 5.038 5.038 4.937 0.101 RESID 12 (S): CA 56.293 56.293 56.346 -0.054 RESID 12 (S): CB 65.254 65.254 65.165 0.089 RESID 12 (S): H 7.798 7.798 7.651 0.147 RESID 13 (P): HA 4.863 4.863 4.912 -0.049 RESID 13 (P): C 177.322 177.322 175.911 1.411 RESID 13 (P): CA 62.129 62.129 62.645 -0.516 RESID 13 (P): CB 32.618 32.618 31.530 1.087 RESID 14 (A): N 125.096 125.096 129.348 -4.252 RESID 14 (A): HA 5.289 5.289 4.842 0.447 RESID 14 (A): C 174.888 174.888 175.243 -0.355 RESID 14 (A): CA 51.770 51.770 51.565 0.205 RESID 14 (A): CB 24.271 24.271 22.854 1.417 RESID 14 (A): H 9.419 9.419 9.118 0.301 RESID 15 (V): N 116.316 116.316 122.608 -6.292 RESID 15 (V): HA 4.741 4.741 4.357 0.384 RESID 15 (V): C 175.375 175.375 175.678 -0.303 RESID 15 (V): CA 59.832 59.832 60.850 -1.018 RESID 15 (V): CB 35.541 35.541 34.660 0.881 RESID 15 (V): H 8.491 8.491 8.533 -0.042 RESID 16 (R): N 125.595 125.595 128.444 -2.849 RESID 16 (R): HA 4.733 4.733 4.397 0.336 RESID 16 (R): C 176.071 176.071 176.003 0.068 RESID 16 (R): CA 56.204 56.204 55.663 0.540 RESID 16 (R): CB 30.493 30.493 30.541 -0.048 RESID 16 (R): H 8.812 8.812 8.607 0.205 RESID 17 (I): N 123.572 123.572 126.874 -3.302 RESID 17 (I): HA 4.395 4.395 4.303 0.092 RESID 17 (I): CA 56.591 56.591 58.185 -1.594 RESID 17 (I): CB 38.781 38.781 38.757 0.024 RESID 17 (I): H 8.020 8.020 8.290 -0.270 RESID 18 (P): HA 4.391 4.391 4.437 -0.046 RESID 18 (P): C 177.860 177.860 177.432 0.428 RESID 18 (P): CA 62.868 62.868 62.734 0.134 RESID 18 (P): CB 32.836 32.836 32.250 0.586 RESID 19 (A): N 128.602 128.602 129.179 -0.577 RESID 19 (A): HA 3.938 3.938 3.987 -0.049 RESID 19 (A): C 180.059 180.059 179.758 0.301 RESID 19 (A): CA 55.875 55.875 55.271 0.604 RESID 19 (A): CB 18.300 18.300 18.271 0.028 RESID 19 (A): H 8.975 8.975 8.770 0.205 RESID 20 (T): N 108.352 108.352 115.325 -6.973 RESID 20 (T): HA 4.041 4.041 4.177 -0.136 RESID 20 (T): C 177.381 177.381 176.386 0.995 RESID 20 (T): CA 64.688 64.688 65.869 -1.181 RESID 20 (T): CB 68.155 68.155 68.489 -0.334 RESID 20 (T): H 8.263 8.263 8.267 -0.004 RESID 21 (L): N 121.199 121.199 121.426 -0.227 RESID 21 (L): HA 4.226 4.226 4.243 -0.017 RESID 21 (L): C 178.002 178.002 178.559 -0.557 RESID 21 (L): CA 56.943 56.943 57.156 -0.213 RESID 21 (L): CB 41.032 41.032 41.292 -0.260 RESID 21 (L): H 7.040 7.040 7.900 -0.860 RESID 22 (M): N 117.150 117.150 118.547 -1.397 RESID 22 (M): HA 4.019 4.019 3.960 0.059 RESID 22 (M): C 178.951 178.951 178.914 0.037 RESID 22 (M): CA 57.881 57.881 58.467 -0.586 RESID 22 (M): CB 30.803 30.803 31.168 -0.365 RESID 22 (M): H 7.415 7.415 7.985 -0.570 RESID 23 (Q): N 116.690 116.690 117.148 -0.458 RESID 23 (Q): HA 4.160 4.160 4.139 0.021 RESID 23 (Q): C 179.589 179.589 178.070 1.519 RESID 23 (Q): CA 58.515 58.515 58.287 0.228 RESID 23 (Q): CB 28.288 28.288 28.437 -0.149 RESID 23 (Q): H 7.953 7.953 8.280 -0.327 RESID 24 (A): N 122.104 122.104 120.730 1.374 RESID 24 (A): HA 4.108 4.108 4.232 -0.124 RESID 24 (A): C 179.010 179.010 178.485 0.525 RESID 24 (A): CA 54.745 54.745 54.278 0.467 RESID 24 (A): CB 18.719 18.719 19.171 -0.452 RESID 24 (A): H 7.617 7.617 7.546 0.071 RESID 25 (L): N 115.630 115.630 116.805 -1.175 RESID 25 (L): HA 4.306 4.306 4.445 -0.139 RESID 25 (L): C 175.862 175.862 176.232 -0.370 RESID 25 (L): CA 54.009 54.009 54.420 -0.411 RESID 25 (L): CB 43.617 43.617 42.690 0.927 RESID 25 (L): H 7.381 7.381 7.825 -0.444 RESID 26 (N): N 118.019 118.019 117.543 0.476 RESID 26 (N): HA 4.289 4.289 4.447 -0.158 RESID 26 (N): C 173.478 173.478 173.767 -0.289 RESID 26 (N): CA 54.193 54.193 54.003 0.190 RESID 26 (N): CB 37.358 37.358 36.923 0.435 RESID 26 (N): H 7.966 7.966 7.701 0.265 RESID 27 (L): N 118.539 118.539 114.762 3.777 RESID 27 (L): HA 4.583 4.583 5.166 -0.583 RESID 27 (L): C 174.995 174.995 174.931 0.064 RESID 27 (L): CA 53.740 53.740 53.305 0.435 RESID 27 (L): CB 46.165 46.165 44.873 1.292 RESID 27 (L): H 8.023 8.023 8.049 -0.026 RESID 28 (N): N 121.416 121.416 116.937 4.479 RESID 28 (N): HA 4.880 4.880 4.951 -0.071 RESID 28 (N): C 174.980 174.980 174.217 0.763 RESID 28 (N): CA 51.344 51.344 51.939 -0.595 RESID 28 (N): CB 42.553 42.553 41.499 1.054 RESID 28 (N): H 8.889 8.889 8.205 0.684 RESID 29 (I): N 120.022 120.022 120.776 -0.754 RESID 29 (I): HA 3.327 3.327 4.167 -0.840 RESID 29 (I): C 176.499 176.499 176.872 -0.373 RESID 29 (I): CA 63.244 63.244 62.411 0.833 RESID 29 (I): CB 36.266 36.266 37.154 -0.888 RESID 29 (I): H 8.396 8.396 8.342 0.054 RESID 30 (D): N 121.326 121.326 122.877 -1.551 RESID 30 (D): HA 4.401 4.401 4.370 0.031 RESID 30 (D): C 175.994 175.994 174.828 1.166 RESID 30 (D): CA 57.943 57.943 55.096 2.847 RESID 30 (D): CB 38.815 38.815 40.587 -1.772 RESID 30 (D): H 9.114 9.114 8.775 0.339 RESID 31 (D): N 121.764 121.764 119.307 2.457 RESID 31 (D): HA 4.693 4.693 4.725 -0.032 RESID 31 (D): C 175.904 175.904 175.632 0.272 RESID 31 (D): CA 55.292 55.292 53.713 1.579 RESID 31 (D): CB 41.176 41.176 42.628 -1.452 RESID 31 (D): H 8.056 8.056 8.005 0.051 RESID 32 (E): N 120.895 120.895 124.575 -3.680 RESID 32 (E): HA 4.696 4.696 4.527 0.169 RESID 32 (E): C 176.717 176.717 175.054 1.663 RESID 32 (E): CA 56.409 56.409 55.793 0.616 RESID 32 (E): CB 31.304 31.304 30.690 0.614 RESID 32 (E): H 8.683 8.683 8.550 0.133 RESID 33 (V): N 114.605 114.605 119.543 -4.938 RESID 33 (V): HA 5.006 5.006 4.449 0.557 RESID 33 (V): C 173.447 173.447 174.830 -1.383 RESID 33 (V): CA 58.428 58.428 59.243 -0.815 RESID 33 (V): CB 35.764 35.764 34.711 1.053 RESID 33 (V): H 8.423 8.423 8.283 0.140 RESID 34 (K): N 122.276 122.276 123.454 -1.178 RESID 34 (K): HA 4.767 4.767 4.502 0.265 RESID 34 (K): C 175.062 175.062 175.699 -0.637 RESID 34 (K): CA 54.652 54.652 55.369 -0.717 RESID 34 (K): CB 34.857 34.857 33.250 1.607 RESID 34 (K): H 8.989 8.989 8.207 0.782 RESID 35 (I): N 124.021 124.021 126.772 -2.751 RESID 35 (I): HA 5.054 5.054 4.429 0.625 RESID 35 (I): C 174.111 174.111 175.319 -1.208 RESID 35 (I): CA 60.238 60.238 59.268 0.970 RESID 35 (I): CB 39.989 39.989 35.636 4.353 RESID 35 (I): H 8.717 8.717 8.674 0.043 RESID 36 (D): N 126.126 126.126 128.216 -2.090 RESID 36 (D): HA 5.054 5.054 4.829 0.225 RESID 36 (D): C 173.496 173.496 174.565 -1.069 RESID 36 (D): CA 52.243 52.243 53.044 -0.800 RESID 36 (D): CB 45.280 45.280 43.594 1.686 RESID 36 (D): H 8.948 8.948 8.611 0.337 RESID 37 (L): N 123.664 123.664 126.211 -2.547 RESID 37 (L): HA 5.201 5.201 4.892 0.309 RESID 37 (L): C 175.865 175.865 175.719 0.146 RESID 37 (L): CA 54.061 54.061 54.245 -0.184 RESID 37 (L): CB 44.306 44.306 42.331 1.975 RESID 37 (L): H 8.629 8.629 8.606 0.023 RESID 38 (V): N 126.795 126.795 126.847 -0.052 RESID 38 (V): HA 4.189 4.189 4.315 -0.126 RESID 38 (V): C 175.379 175.379 175.099 0.280 RESID 38 (V): CA 61.480 61.480 61.690 -0.210 RESID 38 (V): CB 35.102 35.102 35.178 -0.076 RESID 38 (V): H 8.772 8.772 8.555 0.217 RESID 39 (D): N 127.355 127.355 127.737 -0.382 RESID 39 (D): HA 4.221 4.221 4.267 -0.046 RESID 39 (D): C 175.944 175.944 177.029 -1.085 RESID 39 (D): CA 55.224 55.224 54.923 0.301 RESID 39 (D): CB 40.006 40.006 40.596 -0.590 RESID 39 (D): H 9.154 9.154 9.199 -0.045 RESID 40 (G): N 103.124 103.124 102.442 0.682 RESID 40 (G): C 172.842 172.842 173.930 -1.088 RESID 40 (G): CA 46.062 46.062 45.140 0.922 RESID 40 (G): H 8.425 8.425 8.314 0.111 RESID 41 (K): N 117.155 117.155 119.499 -2.344 RESID 41 (K): HA 4.745 4.745 4.714 0.031 RESID 41 (K): C 174.385 174.385 174.812 -0.427 RESID 41 (K): CA 54.490 54.490 53.745 0.745 RESID 41 (K): CB 35.244 35.244 35.182 0.062 RESID 41 (K): H 7.676 7.676 8.157 -0.481 RESID 42 (L): N 119.938 119.938 122.622 -2.684 RESID 42 (L): HA 5.066 5.066 4.402 0.664 RESID 42 (L): C 174.895 174.895 176.542 -1.647 RESID 42 (L): CA 53.560 53.560 54.347 -0.787 RESID 42 (L): CB 43.448 43.448 42.440 1.008 RESID 42 (L): H 8.585 8.585 8.567 0.018 RESID 43 (I): N 123.764 123.764 126.015 -2.251 RESID 43 (I): HA 4.925 4.925 4.320 0.605 RESID 43 (I): C 175.893 175.893 174.602 1.291 RESID 43 (I): CA 59.287 59.287 59.416 -0.129 RESID 43 (I): CB 39.178 39.178 38.683 0.495 RESID 43 (I): H 9.075 9.075 8.645 0.430 RESID 44 (I): N 126.815 126.815 127.961 -1.146 RESID 44 (I): HA 4.956 4.956 4.753 0.203 RESID 44 (I): C 174.230 174.230 176.036 -1.806 RESID 44 (I): CA 60.218 60.218 58.483 1.735 RESID 44 (I): CB 39.161 39.161 37.328 1.833 RESID 44 (I): H 9.411 9.411 8.556 0.855 RESID 45 (E): N 126.742 126.742 130.358 -3.616 RESID 45 (E): HA 5.174 5.174 4.947 0.227 RESID 45 (E): CA 51.951 51.951 52.542 -0.591 RESID 45 (E): CB 33.866 33.866 32.827 1.039 RESID 45 (E): H 8.929 8.929 8.274 0.655 RESID 46 (P): HA 4.552 4.552 4.812 -0.260 RESID 46 (P): C 175.856 175.856 176.083 -0.227 RESID 46 (P): CA 63.215 63.215 61.977 1.238 RESID 46 (P): CB 32.438 32.438 32.669 -0.231 RESID 47 (V): N 123.846 123.846 121.282 2.564 RESID 47 (V): HA 4.017 4.017 4.141 -0.124 RESID 47 (V): C 175.776 175.776 175.405 0.371 RESID 47 (V): CA 62.656 62.656 61.591 1.065 RESID 47 (V): CB 32.271 32.271 31.273 0.997 RESID 47 (V): H 7.893 7.893 8.102 -0.209 RESID 48 (R): N 126.674 126.674 127.954 -1.280 RESID 48 (R): HA 4.406 4.406 4.433 -0.027 RESID 48 (R): C 175.887 175.887 176.293 -0.406 RESID 48 (R): CA 55.520 55.520 55.870 -0.350 RESID 48 (R): CB 30.801 30.801 30.963 -0.162 RESID 48 (R): H 8.646 8.646 8.312 0.334 RESID 49 (K): N 124.176 124.176 124.930 -0.754 RESID 49 (K): HA 4.359 4.359 4.345 0.014 RESID 49 (K): C 175.579 175.579 176.251 -0.672 RESID 49 (K): CA 56.170 56.170 56.322 -0.152 RESID 49 (K): CB 33.218 33.218 31.685 1.533 RESID 49 (K): H 8.563 8.563 8.528 0.035 N HA C CA CB H RESID -14 (K): 2.575 0.194 1.324 0.140 0.994 0.436 RESID -13 (V): 0.761 -0.213 0.184 -0.390 1.232 -0.162 RESID -12 (H): -5.104 ----- ----- -0.136 0.338 -0.352 RESID -7 (H): ----- 0.261 0.055 -0.401 -0.692 ----- RESID -6 (M): -0.626 -0.351 0.402 1.636 1.801 0.238 RESID -5 (S): -1.316 0.172 -0.568 -1.622 0.771 0.585 RESID -4 (D): 1.632 0.223 -0.503 -1.525 0.657 0.038 RESID -3 (D): 1.397 0.105 -1.049 -1.855 -0.139 0.674 RESID -2 (D): 2.534 -0.088 0.404 0.065 -0.620 0.270 RESID -1 (D): 0.248 0.022 0.489 -0.347 1.057 0.608 RESID 0 (K): -2.108 -0.080 1.349 0.416 -0.085 0.467 RESID 1 (G): -0.589 ----- 0.110 0.729 ----- 0.581 RESID 2 (I): -3.092 0.368 0.378 -0.559 1.480 0.154 RESID 3 (H): -3.856 0.587 -0.553 -0.995 0.743 0.348 RESID 4 (S): -4.964 0.041 0.782 -1.524 -0.368 0.325 RESID 5 (S): -1.427 0.856 0.002 -1.328 0.792 0.380 RESID 6 (V): -2.863 0.215 -0.311 -0.315 -0.178 -0.127 RESID 7 (K): -0.767 0.199 -0.233 -0.213 1.602 0.226 RESID 8 (R): -1.052 -0.356 -1.512 0.218 0.082 0.116 RESID 9 (W): 0.456 -0.055 0.419 -1.841 -1.047 -0.211 RESID 10 (G): -0.254 ----- -0.265 1.077 ----- 0.938 RESID 11 (N): 1.550 -0.194 0.922 0.002 -0.243 0.077 RESID 12 (S): -1.074 0.101 ----- -0.054 0.089 0.147 RESID 13 (P): ----- -0.049 1.411 -0.516 1.087 ----- RESID 14 (A): -4.252 0.447 -0.355 0.205 1.417 0.301 RESID 15 (V): -6.292 0.384 -0.303 -1.018 0.881 -0.042 RESID 16 (R): -2.849 0.336 0.068 0.540 -0.048 0.205 RESID 17 (I): -3.302 0.092 ----- -1.594 0.024 -0.270 RESID 18 (P): ----- -0.046 0.428 0.134 0.586 ----- RESID 19 (A): -0.577 -0.049 0.301 0.604 0.028 0.205 RESID 20 (T): -6.973 -0.136 0.995 -1.181 -0.334 -0.004 RESID 21 (L): -0.227 -0.017 -0.557 -0.213 -0.260 -0.860 RESID 22 (M): -1.397 0.059 0.037 -0.586 -0.365 -0.570 RESID 23 (Q): -0.458 0.021 1.519 0.228 -0.149 -0.327 RESID 24 (A): 1.374 -0.124 0.525 0.467 -0.452 0.071 RESID 25 (L): -1.175 -0.139 -0.370 -0.411 0.927 -0.444 RESID 26 (N): 0.476 -0.158 -0.289 0.190 0.435 0.265 RESID 27 (L): 3.777 -0.583 0.064 0.435 1.292 -0.026 RESID 28 (N): 4.479 -0.071 0.763 -0.595 1.054 0.684 RESID 29 (I): -0.754 -0.840 -0.373 0.833 -0.888 0.054 RESID 30 (D): -1.551 0.031 1.166 2.847 -1.772 0.339 RESID 31 (D): 2.457 -0.032 0.272 1.579 -1.452 0.051 RESID 32 (E): -3.680 0.169 1.663 0.616 0.614 0.133 RESID 33 (V): -4.938 0.557 -1.383 -0.815 1.053 0.140 RESID 34 (K): -1.178 0.265 -0.637 -0.717 1.607 0.782 RESID 35 (I): -2.751 0.625 -1.208 0.970 4.353 0.043 RESID 36 (D): -2.090 0.225 -1.069 -0.800 1.686 0.337 RESID 37 (L): -2.547 0.309 0.146 -0.184 1.975 0.023 RESID 38 (V): -0.052 -0.126 0.280 -0.210 -0.076 0.217 RESID 39 (D): -0.382 -0.046 -1.085 0.301 -0.590 -0.045 RESID 40 (G): 0.682 ----- -1.088 0.922 ----- 0.111 RESID 41 (K): -2.344 0.031 -0.427 0.745 0.062 -0.481 RESID 42 (L): -2.684 0.664 -1.647 -0.787 1.008 0.018 RESID 43 (I): -2.251 0.605 1.291 -0.129 0.495 0.430 RESID 44 (I): -1.146 0.203 -1.806 1.735 1.833 0.855 RESID 45 (E): -3.616 0.227 ----- -0.591 1.039 0.655 RESID 46 (P): ----- -0.260 -0.227 1.238 -0.231 ----- RESID 47 (V): 2.564 -0.124 0.371 1.065 0.997 -0.209 RESID 48 (R): -1.280 -0.027 -0.406 -0.350 -0.162 0.334 RESID 49 (K): -0.754 0.014 -0.672 -0.152 1.533 0.035 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 56 Average Difference: 1.136 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 63 Average Difference: -0.069 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 57 Average Difference: 0.014 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 61 Average Difference: 0.060 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 58 Average Difference: -0.500 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 56 Average Difference: -0.157 +/- 0.359 ppm