For BMRB entry 18158: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.284 0.376 RESID 10 (H): C 175.000 175.000 175.829 -0.829 RESID 10 (H): CA 56.300 56.300 57.714 -1.414 RESID 10 (H): CB 30.200 30.200 30.091 0.109 RESID 11 (M): N 121.500 121.500 118.707 2.793 RESID 11 (M): HA 4.400 4.400 4.491 -0.091 RESID 11 (M): C 175.500 175.500 176.381 -0.881 RESID 11 (M): CA 55.600 55.600 53.648 1.952 RESID 11 (M): CB 33.100 33.100 32.078 1.022 RESID 11 (M): H 8.220 8.220 7.813 0.407 RESID 12 (A): N 125.100 125.100 124.164 0.936 RESID 12 (A): HA 4.280 4.280 4.299 -0.019 RESID 12 (A): C 177.000 177.000 176.492 0.508 RESID 12 (A): CA 52.400 52.400 51.742 0.658 RESID 12 (A): CB 19.400 19.400 17.482 1.918 RESID 12 (A): H 8.320 8.320 8.376 -0.056 RESID 13 (D): N 120.770 120.770 124.226 -3.456 RESID 13 (D): HA 4.860 4.860 4.672 0.188 RESID 13 (D): CA 52.100 52.100 52.623 -0.523 RESID 13 (D): CB 41.600 41.600 41.534 0.066 RESID 13 (D): H 8.310 8.310 7.922 0.388 RESID 14 (P): HA 4.410 4.410 4.526 -0.116 RESID 14 (P): C 178.000 178.000 175.996 2.004 RESID 14 (P): CA 64.000 64.000 62.274 1.726 RESID 14 (P): CB 32.100 32.100 30.322 1.778 RESID 15 (G): N 108.300 108.300 108.905 -0.605 RESID 15 (G): C 174.900 174.900 174.690 0.210 RESID 15 (G): CA 45.500 45.500 45.372 0.128 RESID 15 (G): H 8.520 8.520 7.916 0.604 RESID 16 (R): N 121.700 121.700 122.218 -0.518 RESID 16 (R): HA 4.210 4.210 4.210 -0.000 RESID 16 (R): C 177.600 177.600 177.843 -0.243 RESID 16 (R): CA 58.000 58.000 58.079 -0.079 RESID 16 (R): CB 30.600 30.600 29.952 0.648 RESID 16 (R): H 8.050 8.050 8.759 -0.709 RESID 17 (E): N 119.900 119.900 117.164 2.736 RESID 17 (E): HA 4.040 4.040 4.117 -0.077 RESID 17 (E): C 178.100 178.100 178.988 -0.888 RESID 17 (E): CA 59.400 59.400 59.343 0.057 RESID 17 (E): CB 29.500 29.500 28.905 0.595 RESID 17 (E): H 8.660 8.660 8.886 -0.226 RESID 18 (G): N 108.200 108.200 108.488 -0.288 RESID 18 (G): C 175.900 175.900 175.806 0.094 RESID 18 (G): CA 46.500 46.500 46.882 -0.382 RESID 18 (G): H 8.300 8.300 7.792 0.508 RESID 19 (H): N 120.600 120.600 122.997 -2.397 RESID 19 (H): HA 4.490 4.490 4.505 -0.015 RESID 19 (H): C 177.400 177.400 177.545 -0.145 RESID 19 (H): CA 58.600 58.600 58.673 -0.073 RESID 19 (H): CB 29.800 29.800 30.315 -0.515 RESID 19 (H): H 8.100 8.100 7.733 0.367 RESID 20 (L): N 121.100 121.100 120.579 0.521 RESID 20 (L): HA 4.020 4.020 4.054 -0.034 RESID 20 (L): C 178.100 178.100 178.305 -0.205 RESID 20 (L): CA 58.200 58.200 58.187 0.013 RESID 20 (L): CB 41.500 41.500 41.471 0.029 RESID 20 (L): H 8.350 8.350 8.456 -0.106 RESID 21 (E): N 119.400 119.400 119.878 -0.478 RESID 21 (E): HA 3.790 3.790 3.885 -0.095 RESID 21 (E): C 177.600 177.600 178.926 -1.326 RESID 21 (E): CA 60.200 60.200 59.484 0.716 RESID 21 (E): CB 29.300 29.300 29.540 -0.240 RESID 21 (E): H 8.580 8.580 8.006 0.574 RESID 22 (Q): N 115.600 115.600 118.267 -2.667 RESID 22 (Q): HA 3.940 3.940 3.962 -0.022 RESID 22 (Q): C 178.900 178.900 178.906 -0.006 RESID 22 (Q): CA 59.100 59.100 58.701 0.399 RESID 22 (Q): CB 28.300 28.300 28.489 -0.189 RESID 22 (Q): H 7.610 7.610 7.952 -0.342 RESID 23 (R): N 120.800 120.800 119.291 1.509 RESID 23 (R): HA 4.120 4.120 4.079 0.041 RESID 23 (R): C 178.000 178.000 178.737 -0.737 RESID 23 (R): CA 58.300 58.300 58.010 0.290 RESID 23 (R): CB 29.400 29.400 29.737 -0.337 RESID 23 (R): H 8.000 8.000 7.685 0.315 RESID 24 (I): N 120.000 120.000 121.034 -1.034 RESID 24 (I): HA 3.240 3.240 3.688 -0.448 RESID 24 (I): C 177.800 177.800 178.526 -0.726 RESID 24 (I): CA 66.100 66.100 65.375 0.725 RESID 24 (I): CB 38.700 38.700 37.724 0.976 RESID 24 (I): H 8.740 8.740 7.947 0.793 RESID 25 (L): N 117.100 117.100 118.572 -1.472 RESID 25 (L): HA 3.830 3.830 3.863 -0.033 RESID 25 (L): C 180.300 180.300 178.979 1.321 RESID 25 (L): CA 58.500 58.500 57.807 0.693 RESID 25 (L): CB 41.300 41.300 41.358 -0.059 RESID 25 (L): H 8.090 8.090 8.009 0.081 RESID 26 (Q): N 122.700 122.700 119.360 3.340 RESID 26 (Q): HA 4.030 4.030 4.019 0.011 RESID 26 (Q): C 178.100 178.100 178.588 -0.488 RESID 26 (Q): CA 59.800 59.800 59.208 0.592 RESID 26 (Q): CB 28.100 28.100 28.680 -0.580 RESID 26 (Q): H 8.230 8.230 7.473 0.757 RESID 27 (V): N 120.700 120.700 120.688 0.012 RESID 27 (V): HA 3.680 3.680 3.855 -0.175 RESID 27 (V): C 179.600 179.600 178.510 1.090 RESID 27 (V): CA 66.400 66.400 66.856 -0.456 RESID 27 (V): CB 31.700 31.700 31.519 0.181 RESID 27 (V): H 8.330 8.330 8.275 0.055 RESID 28 (L): N 117.500 117.500 119.124 -1.624 RESID 28 (L): HA 4.130 4.130 4.112 0.018 RESID 28 (L): C 180.500 180.500 179.410 1.090 RESID 28 (L): CA 58.200 58.200 57.684 0.515 RESID 28 (L): CB 41.800 41.800 41.356 0.444 RESID 28 (L): H 8.650 8.650 7.918 0.732 RESID 29 (T): N 118.000 118.000 113.696 4.304 RESID 29 (T): HA 3.960 3.960 4.081 -0.121 RESID 29 (T): C 176.500 176.500 175.936 0.564 RESID 29 (T): CA 67.000 67.000 65.837 1.163 RESID 29 (T): CB 68.800 68.800 68.838 -0.038 RESID 29 (T): H 8.450 8.450 7.700 0.750 RESID 30 (E): N 121.400 121.400 119.954 1.446 RESID 30 (E): HA 3.980 3.980 4.144 -0.164 RESID 30 (E): C 178.300 178.300 178.369 -0.069 RESID 30 (E): CA 58.900 58.900 58.267 0.634 RESID 30 (E): CB 29.500 29.500 29.771 -0.271 RESID 30 (E): H 8.290 8.290 7.904 0.386 RESID 31 (A): N 119.000 119.000 120.459 -1.459 RESID 31 (A): HA 4.160 4.160 4.249 -0.089 RESID 31 (A): C 180.300 180.300 178.527 1.773 RESID 31 (A): CA 54.800 54.800 52.778 2.022 RESID 31 (A): CB 20.000 20.000 19.269 0.731 RESID 31 (A): H 7.850 7.850 7.799 0.051 RESID 32 (G): N 102.900 102.900 105.953 -3.053 RESID 32 (G): C 172.700 172.700 174.255 -1.555 RESID 32 (G): CA 46.600 46.600 45.525 1.075 RESID 32 (G): H 7.560 7.560 7.896 -0.336 RESID 33 (S): N 112.300 112.300 114.636 -2.336 RESID 33 (S): HA 4.920 4.920 4.763 0.157 RESID 33 (S): CA 56.600 56.600 56.383 0.217 RESID 33 (S): CB 63.900 63.900 64.939 -1.039 RESID 33 (S): H 7.440 7.440 7.582 -0.142 RESID 34 (P): HA 4.720 4.720 4.488 0.232 RESID 34 (P): C 176.700 176.700 176.293 0.407 RESID 34 (P): CA 63.500 63.500 63.344 0.156 RESID 34 (P): CB 32.600 32.600 31.863 0.737 RESID 35 (V): N 125.100 125.100 124.836 0.264 RESID 35 (V): HA 4.310 4.310 4.232 0.078 RESID 35 (V): C 175.300 175.300 175.655 -0.355 RESID 35 (V): CA 61.700 61.700 61.066 0.634 RESID 35 (V): CB 35.700 35.700 34.033 1.667 RESID 35 (V): H 9.670 9.670 8.657 1.013 RESID 36 (K): N 125.900 125.900 126.128 -0.228 RESID 36 (K): HA 4.830 4.830 4.222 0.608 RESID 36 (K): C 179.100 179.100 177.352 1.748 RESID 36 (K): CA 56.600 56.600 57.166 -0.566 RESID 36 (K): CB 33.400 33.400 32.997 0.403 RESID 36 (K): H 8.850 8.850 8.486 0.364 RESID 37 (L): N 124.400 124.400 124.975 -0.575 RESID 37 (L): HA 4.130 4.130 4.144 -0.014 RESID 37 (L): C 177.900 177.900 177.998 -0.098 RESID 37 (L): CA 58.700 58.700 58.119 0.581 RESID 37 (L): CB 42.400 42.400 41.981 0.419 RESID 37 (L): H 9.150 9.150 8.516 0.634 RESID 38 (A): N 117.400 117.400 121.158 -3.758 RESID 38 (A): HA 4.040 4.040 3.843 0.197 RESID 38 (A): C 180.300 180.300 179.655 0.645 RESID 38 (A): CA 55.700 55.700 55.056 0.644 RESID 38 (A): CB 18.700 18.700 17.656 1.044 RESID 38 (A): H 8.850 8.850 8.545 0.305 RESID 39 (Q): N 117.200 117.200 118.029 -0.829 RESID 39 (Q): HA 4.260 4.260 4.093 0.167 RESID 39 (Q): C 178.200 178.200 177.921 0.279 RESID 39 (Q): CA 58.200 58.200 58.562 -0.362 RESID 39 (Q): CB 28.200 28.200 28.507 -0.307 RESID 39 (Q): H 7.360 7.360 8.024 -0.664 RESID 40 (L): N 120.800 120.800 120.155 0.645 RESID 40 (L): HA 3.980 3.980 4.036 -0.056 RESID 40 (L): C 178.600 178.600 179.387 -0.787 RESID 40 (L): CA 58.900 58.900 57.681 1.219 RESID 40 (L): CB 42.200 42.200 41.644 0.556 RESID 40 (L): H 7.770 7.770 8.080 -0.310 RESID 41 (V): N 120.700 120.700 119.557 1.143 RESID 41 (V): HA 3.800 3.800 3.818 -0.018 RESID 41 (V): C 178.800 178.800 178.108 0.692 RESID 41 (V): CA 66.100 66.100 66.945 -0.845 RESID 41 (V): CB 32.500 32.500 31.421 1.079 RESID 41 (V): H 8.600 8.600 8.008 0.592 RESID 42 (K): N 118.200 118.200 117.357 0.843 RESID 42 (K): HA 4.070 4.070 4.081 -0.011 RESID 42 (K): C 179.400 179.400 178.502 0.898 RESID 42 (K): CA 59.300 59.300 58.886 0.414 RESID 42 (K): CB 33.000 33.000 31.794 1.206 RESID 42 (K): H 7.030 7.030 7.559 -0.529 RESID 43 (E): N 116.100 116.100 119.897 -3.797 RESID 43 (E): HA 4.270 4.270 4.108 0.162 RESID 43 (E): C 179.200 179.200 178.278 0.922 RESID 43 (E): CA 58.800 58.800 58.638 0.162 RESID 43 (E): CB 31.200 31.200 29.690 1.510 RESID 43 (E): H 8.530 8.530 8.239 0.291 RESID 44 (C): N 113.600 113.600 115.623 -2.023 RESID 44 (C): HA 4.270 4.270 4.298 -0.028 RESID 44 (C): C 173.500 173.500 174.483 -0.983 RESID 44 (C): CA 60.200 60.200 60.591 -0.391 RESID 44 (C): CB 28.100 28.100 27.727 0.373 RESID 44 (C): H 8.740 8.740 7.831 0.909 RESID 45 (Q): N 114.900 114.900 113.193 1.707 RESID 45 (Q): HA 3.890 3.890 3.992 -0.102 RESID 45 (Q): C 173.500 173.500 174.136 -0.636 RESID 45 (Q): CA 56.500 56.500 56.765 -0.265 RESID 45 (Q): CB 26.300 26.300 25.865 0.435 RESID 45 (Q): H 7.630 7.630 7.764 -0.134 RESID 46 (A): N 120.400 120.400 119.524 0.876 RESID 46 (A): HA 4.890 4.890 5.020 -0.130 RESID 46 (A): CA 49.100 49.100 49.254 -0.154 RESID 46 (A): CB 21.900 21.900 21.437 0.463 RESID 46 (A): H 7.300 7.300 7.471 -0.171 RESID 47 (P): HA 4.560 4.560 4.513 0.047 RESID 47 (P): C 177.600 177.600 177.929 -0.329 RESID 47 (P): CA 61.900 61.900 62.535 -0.635 RESID 47 (P): CB 33.000 33.000 32.423 0.577 RESID 48 (K): N 121.800 121.800 125.410 -3.610 RESID 48 (K): HA 3.680 3.680 3.772 -0.092 RESID 48 (K): C 177.400 177.400 178.576 -1.176 RESID 48 (K): CA 61.000 61.000 60.352 0.648 RESID 48 (K): CB 32.900 32.900 32.519 0.381 RESID 48 (K): H 8.760 8.760 8.895 -0.135 RESID 49 (R): N 116.400 116.400 116.702 -0.302 RESID 49 (R): HA 4.140 4.140 4.023 0.117 RESID 49 (R): C 178.700 178.700 178.840 -0.140 RESID 49 (R): CA 59.700 59.700 59.836 -0.136 RESID 49 (R): CB 29.900 29.900 29.786 0.114 RESID 49 (R): H 8.730 8.730 8.482 0.248 RESID 50 (E): N 119.200 119.200 120.125 -0.925 RESID 50 (E): HA 4.060 4.060 4.059 0.001 RESID 50 (E): C 178.800 178.800 178.832 -0.032 RESID 50 (E): CA 59.100 59.100 58.920 0.180 RESID 50 (E): CB 30.300 30.300 29.447 0.853 RESID 50 (E): H 7.080 7.080 7.678 -0.598 RESID 51 (L): N 118.900 118.900 119.761 -0.861 RESID 51 (L): HA 3.740 3.740 3.690 0.050 RESID 51 (L): C 178.400 178.400 178.677 -0.277 RESID 51 (L): CA 58.200 58.200 58.354 -0.154 RESID 51 (L): CB 42.300 42.300 41.620 0.680 RESID 51 (L): H 8.090 8.090 8.047 0.043 RESID 52 (N): N 116.000 116.000 117.297 -1.297 RESID 52 (N): HA 4.550 4.550 3.844 0.706 RESID 52 (N): C 177.600 177.600 177.480 0.120 RESID 52 (N): CA 56.000 56.000 56.243 -0.243 RESID 52 (N): CB 38.100 38.100 38.090 0.010 RESID 52 (N): H 8.760 8.760 8.197 0.563 RESID 53 (Q): N 117.500 117.500 118.861 -1.361 RESID 53 (Q): HA 4.090 4.090 4.071 0.019 RESID 53 (Q): C 179.000 179.000 178.656 0.344 RESID 53 (Q): CA 59.400 59.400 58.710 0.690 RESID 53 (Q): CB 28.500 28.500 28.869 -0.369 RESID 53 (Q): H 7.410 7.410 7.476 -0.066 RESID 54 (V): N 120.100 120.100 120.272 -0.172 RESID 54 (V): HA 3.660 3.660 3.565 0.095 RESID 54 (V): C 177.700 177.700 177.949 -0.249 RESID 54 (V): CA 66.500 66.500 66.273 0.227 RESID 54 (V): CB 32.000 32.000 31.644 0.356 RESID 54 (V): H 7.440 7.440 7.442 -0.002 RESID 55 (L): N 122.100 122.100 120.150 1.950 RESID 55 (L): HA 3.410 3.410 3.597 -0.187 RESID 55 (L): C 178.800 178.800 179.385 -0.585 RESID 55 (L): CA 58.400 58.400 57.559 0.841 RESID 55 (L): CB 40.400 40.400 40.780 -0.380 RESID 55 (L): H 8.810 8.810 8.105 0.705 RESID 56 (Y): N 115.000 115.000 115.829 -0.829 RESID 56 (Y): HA 4.150 4.150 4.371 -0.221 RESID 56 (Y): C 179.400 179.400 178.173 1.227 RESID 56 (Y): CA 63.500 63.500 60.075 3.425 RESID 56 (Y): CB 37.200 37.200 37.285 -0.085 RESID 56 (Y): H 8.290 8.290 7.725 0.565 RESID 57 (R): N 123.200 123.200 120.379 2.821 RESID 57 (R): HA 4.200 4.200 4.027 0.173 RESID 57 (R): C 178.600 178.600 178.330 0.270 RESID 57 (R): CA 60.200 60.200 59.486 0.714 RESID 57 (R): CB 28.900 28.900 30.083 -1.183 RESID 57 (R): H 7.400 7.400 7.591 -0.191 RESID 58 (M): N 119.100 119.100 118.211 0.889 RESID 58 (M): HA 4.000 4.000 4.102 -0.102 RESID 58 (M): C 178.700 178.700 177.770 0.930 RESID 58 (M): CA 59.600 59.600 59.245 0.354 RESID 58 (M): CB 35.400 35.400 32.514 2.886 RESID 58 (M): H 8.710 8.710 8.326 0.384 RESID 59 (K): N 123.100 123.100 120.500 2.600 RESID 59 (K): HA 4.460 4.460 4.354 0.106 RESID 59 (K): C 180.900 180.900 179.093 1.807 RESID 59 (K): CA 59.200 59.200 59.560 -0.360 RESID 59 (K): CB 33.400 33.400 32.559 0.841 RESID 59 (K): H 8.870 8.870 8.147 0.723 RESID 60 (K): N 123.700 123.700 118.630 5.070 RESID 60 (K): HA 4.230 4.230 4.131 0.099 RESID 60 (K): C 178.200 178.200 178.789 -0.589 RESID 60 (K): CA 59.400 59.400 58.806 0.594 RESID 60 (K): CB 32.000 32.000 32.493 -0.493 RESID 60 (K): H 7.690 7.690 7.613 0.077 RESID 61 (E): N 116.100 116.100 115.676 0.424 RESID 61 (E): HA 4.220 4.220 4.348 -0.128 RESID 61 (E): C 175.100 175.100 176.283 -1.183 RESID 61 (E): CA 56.200 56.200 55.640 0.560 RESID 61 (E): CB 30.000 30.000 29.296 0.704 RESID 61 (E): H 7.560 7.560 7.690 -0.130 RESID 62 (L): N 114.000 114.000 115.041 -1.041 RESID 62 (L): HA 4.210 4.210 3.991 0.219 RESID 62 (L): C 176.500 176.500 177.597 -1.097 RESID 62 (L): CA 56.300 56.300 56.166 0.134 RESID 62 (L): CB 37.900 37.900 39.281 -1.381 RESID 62 (L): H 7.980 7.980 7.752 0.228 RESID 63 (K): N 115.300 115.300 117.563 -2.263 RESID 63 (K): HA 4.260 4.260 4.128 0.132 RESID 63 (K): C 178.000 178.000 176.515 1.485 RESID 63 (K): CA 58.000 58.000 59.123 -1.123 RESID 63 (K): CB 36.200 36.200 33.103 3.097 RESID 63 (K): H 8.370 8.370 8.127 0.243 RESID 64 (V): N 107.100 107.100 112.411 -5.311 RESID 64 (V): HA 5.170 5.170 5.172 -0.002 RESID 64 (V): C 174.300 174.300 174.922 -0.622 RESID 64 (V): CA 58.400 58.400 59.720 -1.320 RESID 64 (V): CB 36.500 36.500 35.876 0.624 RESID 64 (V): H 7.050 7.050 7.410 -0.360 RESID 65 (S): N 114.600 114.600 116.152 -1.552 RESID 65 (S): HA 4.740 4.740 4.905 -0.165 RESID 65 (S): C 171.400 171.400 172.247 -0.847 RESID 65 (S): CA 57.500 57.500 57.139 0.361 RESID 65 (S): CB 66.300 66.300 66.598 -0.298 RESID 65 (S): H 9.120 9.120 8.731 0.389 RESID 66 (L): N 125.800 125.800 124.416 1.384 RESID 66 (L): HA 4.270 4.270 4.234 0.036 RESID 66 (L): C 177.600 177.600 177.141 0.459 RESID 66 (L): CA 53.400 53.400 54.128 -0.728 RESID 66 (L): CB 43.200 43.200 42.680 0.520 RESID 66 (L): H 8.160 8.160 8.503 -0.343 RESID 67 (T): N 119.200 119.200 118.445 0.755 RESID 67 (T): HA 4.080 4.080 4.338 -0.258 RESID 67 (T): C 174.700 174.700 175.152 -0.452 RESID 67 (T): CA 63.400 63.400 62.694 0.707 RESID 67 (T): CB 68.200 68.200 69.605 -1.405 RESID 67 (T): H 8.220 8.220 8.320 -0.100 RESID 68 (S): N 118.100 118.100 115.786 2.314 RESID 68 (S): HA 4.480 4.480 4.936 -0.456 RESID 68 (S): CA 57.600 57.600 55.006 2.594 RESID 68 (S): CB 62.000 62.000 64.431 -2.431 RESID 68 (S): H 8.060 8.060 7.504 0.556 RESID 69 (P): HA 4.090 4.090 4.090 -0.000 RESID 69 (P): C 177.700 177.700 175.968 1.732 RESID 69 (P): CA 66.100 66.100 65.449 0.651 RESID 69 (P): CB 30.900 30.900 31.739 -0.839 RESID 70 (A): N 126.100 126.100 117.335 8.765 RESID 70 (A): HA 4.080 4.080 4.538 -0.458 RESID 70 (A): C 174.500 174.500 175.734 -1.234 RESID 70 (A): CA 53.100 53.100 51.309 1.791 RESID 70 (A): CB 18.800 18.800 19.214 -0.414 RESID 70 (A): H 8.920 8.920 8.353 0.567 RESID 71 (T): N 115.800 115.800 116.664 -0.864 RESID 71 (T): HA 4.770 4.770 4.783 -0.013 RESID 71 (T): C 171.600 171.600 172.853 -1.253 RESID 71 (T): CA 63.400 63.400 62.704 0.696 RESID 71 (T): CB 70.000 70.000 70.589 -0.589 RESID 71 (T): H 7.740 7.740 7.854 -0.114 RESID 72 (W): N 126.400 126.400 127.428 -1.028 RESID 72 (W): HA 5.400 5.400 5.373 0.027 RESID 72 (W): C 175.000 175.000 175.131 -0.131 RESID 72 (W): CA 56.200 56.200 56.490 -0.290 RESID 72 (W): CB 33.500 33.500 33.309 0.190 RESID 72 (W): H 8.750 8.750 8.923 -0.173 RESID 73 (C): N 117.700 117.700 116.269 1.431 RESID 73 (C): HA 5.040 5.040 4.843 0.197 RESID 73 (C): C 173.000 173.000 173.071 -0.071 RESID 73 (C): CA 56.300 56.300 56.632 -0.332 RESID 73 (C): CB 32.100 32.100 31.110 0.990 RESID 73 (C): H 9.440 9.440 9.269 0.171 RESID 74 (L): N 124.100 124.100 124.200 -0.100 RESID 74 (L): HA 4.220 4.220 4.415 -0.195 RESID 74 (L): C 177.200 177.200 177.587 -0.387 RESID 74 (L): CA 56.600 56.600 55.421 1.179 RESID 74 (L): CB 43.200 43.200 43.090 0.110 RESID 74 (L): H 8.380 8.380 8.727 -0.347 RESID 75 (G): N 112.300 112.300 114.039 -1.739 RESID 75 (G): C 173.100 173.100 174.878 -1.778 RESID 75 (G): CA 44.600 44.600 45.486 -0.886 RESID 75 (G): H 7.930 7.930 8.390 -0.460 RESID 76 (G): N 108.300 108.300 114.518 -6.218 RESID 76 (G): C 173.900 173.900 174.110 -0.210 RESID 76 (G): CA 45.200 45.200 45.760 -0.560 RESID 76 (G): H 8.130 8.130 8.416 -0.286 RESID 77 (T): N 113.400 113.400 117.704 -4.304 RESID 77 (T): HA 4.370 4.370 4.483 -0.113 RESID 77 (T): C 173.800 173.800 172.492 1.308 RESID 77 (T): CA 61.500 61.500 61.252 0.248 RESID 77 (T): CB 70.400 70.400 70.282 0.118 RESID 77 (T): H 8.020 8.020 7.933 0.087 RESID 78 (D): N 124.600 124.600 123.016 1.584 RESID 78 (D): HA 4.870 4.870 4.798 0.071 RESID 78 (D): CA 52.800 52.800 53.748 -0.948 RESID 78 (D): CB 40.900 40.900 41.169 -0.269 RESID 78 (D): H 8.440 8.440 8.233 0.207 RESID 79 (P): HA 4.440 4.440 4.480 -0.040 RESID 79 (P): C 176.100 176.100 176.541 -0.441 RESID 79 (P): CA 63.400 63.400 62.955 0.446 RESID 79 (P): CB 32.200 32.200 31.641 0.559 N HA C CA CB H RESID 11 (M): 2.793 -0.091 -0.881 1.952 1.022 0.407 RESID 12 (A): 0.936 -0.019 0.508 0.658 1.918 -0.056 RESID 13 (D): -3.456 0.188 ----- -0.523 0.066 0.388 RESID 14 (P): ----- -0.116 2.004 1.726 1.778 ----- RESID 15 (G): -0.605 ----- 0.210 0.128 ----- 0.604 RESID 16 (R): -0.518 -0.000 -0.243 -0.079 0.648 -0.709 RESID 17 (E): 2.736 -0.077 -0.888 0.057 0.595 -0.226 RESID 18 (G): -0.288 ----- 0.094 -0.382 ----- 0.508 RESID 19 (H): -2.397 -0.015 -0.145 -0.073 -0.515 0.367 RESID 20 (L): 0.521 -0.034 -0.205 0.013 0.029 -0.106 RESID 21 (E): -0.478 -0.095 -1.326 0.716 -0.240 0.574 RESID 22 (Q): -2.667 -0.022 -0.006 0.399 -0.189 -0.342 RESID 23 (R): 1.509 0.041 -0.737 0.290 -0.337 0.315 RESID 24 (I): -1.034 -0.448 -0.726 0.725 0.976 0.793 RESID 25 (L): -1.472 -0.033 1.321 0.693 -0.059 0.081 RESID 26 (Q): 3.340 0.011 -0.488 0.592 -0.580 0.757 RESID 27 (V): 0.012 -0.175 1.090 -0.456 0.181 0.055 RESID 28 (L): -1.624 0.018 1.090 0.515 0.444 0.732 RESID 29 (T): 4.304 -0.121 0.564 1.163 -0.038 0.750 RESID 30 (E): 1.446 -0.164 -0.069 0.634 -0.271 0.386 RESID 31 (A): -1.459 -0.089 1.773 2.022 0.731 0.051 RESID 32 (G): -3.053 ----- -1.555 1.075 ----- -0.336 RESID 33 (S): -2.336 0.157 ----- 0.217 -1.039 -0.142 RESID 34 (P): ----- 0.232 0.407 0.156 0.737 ----- RESID 35 (V): 0.264 0.078 -0.355 0.634 1.667 1.013 RESID 36 (K): -0.228 0.608 1.748 -0.566 0.403 0.364 RESID 37 (L): -0.575 -0.014 -0.098 0.581 0.419 0.634 RESID 38 (A): -3.758 0.197 0.645 0.644 1.044 0.305 RESID 39 (Q): -0.829 0.167 0.279 -0.362 -0.307 -0.664 RESID 40 (L): 0.645 -0.056 -0.787 1.219 0.556 -0.310 RESID 41 (V): 1.143 -0.018 0.692 -0.845 1.079 0.592 RESID 42 (K): 0.843 -0.011 0.898 0.414 1.206 -0.529 RESID 43 (E): -3.797 0.162 0.922 0.162 1.510 0.291 RESID 44 (C): -2.023 -0.028 -0.983 -0.391 0.373 0.909 RESID 45 (Q): 1.707 -0.102 -0.636 -0.265 0.435 -0.134 RESID 46 (A): 0.876 -0.130 ----- -0.154 0.463 -0.171 RESID 47 (P): ----- 0.047 -0.329 -0.635 0.577 ----- RESID 48 (K): -3.610 -0.092 -1.176 0.648 0.381 -0.135 RESID 49 (R): -0.302 0.117 -0.140 -0.136 0.114 0.248 RESID 50 (E): -0.925 0.001 -0.032 0.180 0.853 -0.598 RESID 51 (L): -0.861 0.050 -0.277 -0.154 0.680 0.043 RESID 52 (N): -1.297 0.706 0.120 -0.243 0.010 0.563 RESID 53 (Q): -1.361 0.019 0.344 0.690 -0.369 -0.066 RESID 54 (V): -0.172 0.095 -0.249 0.227 0.356 -0.002 RESID 55 (L): 1.950 -0.187 -0.585 0.841 -0.380 0.705 RESID 56 (Y): -0.829 -0.221 1.227 3.425 -0.085 0.565 RESID 57 (R): 2.821 0.173 0.270 0.714 -1.183 -0.191 RESID 58 (M): 0.889 -0.102 0.930 0.354 2.886 0.384 RESID 59 (K): 2.600 0.106 1.807 -0.360 0.841 0.723 RESID 60 (K): 5.070 0.099 -0.589 0.594 -0.493 0.077 RESID 61 (E): 0.424 -0.128 -1.183 0.560 0.704 -0.130 RESID 62 (L): -1.041 0.219 -1.097 0.134 -1.381 0.228 RESID 63 (K): -2.263 0.132 1.485 -1.123 3.097 0.243 RESID 64 (V): -5.311 -0.002 -0.622 -1.320 0.624 -0.360 RESID 65 (S): -1.552 -0.165 -0.847 0.361 -0.298 0.389 RESID 66 (L): 1.384 0.036 0.459 -0.728 0.520 -0.343 RESID 67 (T): 0.755 -0.258 -0.452 0.707 -1.405 -0.100 RESID 68 (S): 2.314 -0.456 ----- 2.594 -2.431 0.556 RESID 69 (P): ----- -0.000 1.732 0.651 -0.839 ----- RESID 70 (A): 8.765 -0.458 -1.234 1.791 -0.414 0.567 RESID 71 (T): -0.864 -0.013 -1.253 0.696 -0.589 -0.114 RESID 72 (W): -1.028 0.027 -0.131 -0.290 0.190 -0.173 RESID 73 (C): 1.431 0.197 -0.071 -0.332 0.990 0.171 RESID 74 (L): -0.100 -0.195 -0.387 1.179 0.110 -0.347 RESID 75 (G): -1.739 ----- -1.778 -0.886 ----- -0.460 RESID 76 (G): -6.218 ----- -0.210 -0.560 ----- -0.286 RESID 77 (T): -4.304 -0.113 1.308 0.248 0.118 0.087 RESID 78 (D): 1.584 0.071 ----- -0.948 -0.269 0.207 RESID 79 (P): ----- -0.040 -0.441 0.446 0.559 ----- DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 64 Average Difference: 0.208 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 65 Average Difference: -0.001 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 65 Average Difference: 0.002 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 70 Average Difference: -0.303 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 65 Average Difference: -0.281 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 64 Average Difference: -0.150 +/- 0.420 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.326 0.334 RESID 10 (H): C 175.000 175.000 173.466 1.534 RESID 10 (H): CA 56.300 56.300 58.522 -2.222 RESID 10 (H): CB 30.200 30.200 29.008 1.192 RESID 11 (M): N 121.500 121.500 115.997 5.503 RESID 11 (M): HA 4.400 4.400 4.648 -0.248 RESID 11 (M): C 175.500 175.500 174.761 0.739 RESID 11 (M): CA 55.600 55.600 54.295 1.305 RESID 11 (M): CB 33.100 33.100 36.080 -2.979 RESID 11 (M): H 8.220 8.220 7.573 0.647 RESID 12 (A): N 125.100 125.100 122.811 2.289 RESID 12 (A): HA 4.280 4.280 4.453 -0.173 RESID 12 (A): C 177.000 177.000 176.807 0.193 RESID 12 (A): CA 52.400 52.400 51.699 0.701 RESID 12 (A): CB 19.400 19.400 19.171 0.229 RESID 12 (A): H 8.320 8.320 8.458 -0.138 RESID 13 (D): N 120.770 120.770 119.884 0.886 RESID 13 (D): HA 4.860 4.860 4.876 -0.016 RESID 13 (D): CA 52.100 52.100 53.392 -1.292 RESID 13 (D): CB 41.600 41.600 41.156 0.444 RESID 13 (D): H 8.310 8.310 8.405 -0.095 RESID 14 (P): HA 4.410 4.410 4.394 0.016 RESID 14 (P): C 178.000 178.000 177.328 0.672 RESID 14 (P): CA 64.000 64.000 63.306 0.695 RESID 14 (P): CB 32.100 32.100 31.983 0.117 RESID 15 (G): N 108.300 108.300 113.266 -4.966 RESID 15 (G): C 174.900 174.900 175.899 -0.999 RESID 15 (G): CA 45.500 45.500 45.625 -0.125 RESID 15 (G): H 8.520 8.520 8.840 -0.320 RESID 16 (R): N 121.700 121.700 120.248 1.452 RESID 16 (R): HA 4.210 4.210 3.917 0.293 RESID 16 (R): C 177.600 177.600 177.965 -0.365 RESID 16 (R): CA 58.000 58.000 60.010 -2.010 RESID 16 (R): CB 30.600 30.600 30.135 0.465 RESID 16 (R): H 8.050 8.050 7.798 0.252 RESID 17 (E): N 119.900 119.900 118.283 1.617 RESID 17 (E): HA 4.040 4.040 4.141 -0.101 RESID 17 (E): C 178.100 178.100 179.110 -1.010 RESID 17 (E): CA 59.400 59.400 59.564 -0.164 RESID 17 (E): CB 29.500 29.500 28.152 1.348 RESID 17 (E): H 8.660 8.660 8.747 -0.087 RESID 18 (G): N 108.200 108.200 108.629 -0.429 RESID 18 (G): C 175.900 175.900 176.402 -0.502 RESID 18 (G): CA 46.500 46.500 47.266 -0.765 RESID 18 (G): H 8.300 8.300 8.530 -0.230 RESID 19 (H): N 120.600 120.600 121.540 -0.940 RESID 19 (H): HA 4.490 4.490 4.410 0.080 RESID 19 (H): C 177.400 177.400 177.992 -0.592 RESID 19 (H): CA 58.600 58.600 59.919 -1.319 RESID 19 (H): CB 29.800 29.800 29.819 -0.019 RESID 19 (H): H 8.100 8.100 7.930 0.170 RESID 20 (L): N 121.100 121.100 120.944 0.156 RESID 20 (L): HA 4.020 4.020 4.026 -0.006 RESID 20 (L): C 178.100 178.100 178.282 -0.182 RESID 20 (L): CA 58.200 58.200 57.892 0.308 RESID 20 (L): CB 41.500 41.500 41.220 0.280 RESID 20 (L): H 8.350 8.350 8.507 -0.157 RESID 21 (E): N 119.400 119.400 119.298 0.102 RESID 21 (E): HA 3.790 3.790 3.915 -0.125 RESID 21 (E): C 177.600 177.600 178.819 -1.219 RESID 21 (E): CA 60.200 60.200 59.577 0.623 RESID 21 (E): CB 29.300 29.300 29.800 -0.500 RESID 21 (E): H 8.580 8.580 8.291 0.289 RESID 22 (Q): N 115.600 115.600 117.889 -2.289 RESID 22 (Q): HA 3.940 3.940 3.996 -0.056 RESID 22 (Q): C 178.900 178.900 178.595 0.305 RESID 22 (Q): CA 59.100 59.100 58.575 0.525 RESID 22 (Q): CB 28.300 28.300 27.982 0.318 RESID 22 (Q): H 7.610 7.610 8.118 -0.508 RESID 23 (R): N 120.800 120.800 120.757 0.043 RESID 23 (R): HA 4.120 4.120 4.214 -0.094 RESID 23 (R): C 178.000 178.000 178.499 -0.499 RESID 23 (R): CA 58.300 58.300 57.707 0.593 RESID 23 (R): CB 29.400 29.400 29.676 -0.276 RESID 23 (R): H 8.000 8.000 7.528 0.472 RESID 24 (I): N 120.000 120.000 121.276 -1.276 RESID 24 (I): HA 3.240 3.240 3.652 -0.412 RESID 24 (I): C 177.800 177.800 178.175 -0.375 RESID 24 (I): CA 66.100 66.100 65.524 0.576 RESID 24 (I): CB 38.700 38.700 37.828 0.872 RESID 24 (I): H 8.740 8.740 7.874 0.866 RESID 25 (L): N 117.100 117.100 118.969 -1.869 RESID 25 (L): HA 3.830 3.830 3.821 0.009 RESID 25 (L): C 180.300 180.300 179.137 1.163 RESID 25 (L): CA 58.500 58.500 57.933 0.567 RESID 25 (L): CB 41.300 41.300 41.343 -0.043 RESID 25 (L): H 8.090 8.090 7.978 0.112 RESID 26 (Q): N 122.700 122.700 118.966 3.734 RESID 26 (Q): HA 4.030 4.030 3.982 0.048 RESID 26 (Q): C 178.100 178.100 178.540 -0.440 RESID 26 (Q): CA 59.800 59.800 59.236 0.564 RESID 26 (Q): CB 28.100 28.100 28.720 -0.620 RESID 26 (Q): H 8.230 8.230 7.685 0.545 RESID 27 (V): N 120.700 120.700 119.612 1.088 RESID 27 (V): HA 3.680 3.680 3.883 -0.203 RESID 27 (V): C 179.600 179.600 178.789 0.811 RESID 27 (V): CA 66.400 66.400 66.370 0.030 RESID 27 (V): CB 31.700 31.700 31.199 0.501 RESID 27 (V): H 8.330 8.330 7.937 0.393 RESID 28 (L): N 117.500 117.500 119.224 -1.724 RESID 28 (L): HA 4.130 4.130 4.126 0.004 RESID 28 (L): C 180.500 180.500 179.983 0.517 RESID 28 (L): CA 58.200 58.200 57.553 0.647 RESID 28 (L): CB 41.800 41.800 41.612 0.188 RESID 28 (L): H 8.650 8.650 7.744 0.906 RESID 29 (T): N 118.000 118.000 115.173 2.827 RESID 29 (T): HA 3.960 3.960 4.047 -0.087 RESID 29 (T): C 176.500 176.500 176.025 0.475 RESID 29 (T): CA 67.000 67.000 66.313 0.687 RESID 29 (T): CB 68.800 68.800 68.797 0.003 RESID 29 (T): H 8.450 8.450 8.060 0.390 RESID 30 (E): N 121.400 121.400 119.870 1.530 RESID 30 (E): HA 3.980 3.980 4.113 -0.133 RESID 30 (E): C 178.300 178.300 178.382 -0.082 RESID 30 (E): CA 58.900 58.900 58.284 0.616 RESID 30 (E): CB 29.500 29.500 29.614 -0.114 RESID 30 (E): H 8.290 8.290 7.939 0.351 RESID 31 (A): N 119.000 119.000 119.992 -0.992 RESID 31 (A): HA 4.160 4.160 4.280 -0.120 RESID 31 (A): C 180.300 180.300 178.488 1.812 RESID 31 (A): CA 54.800 54.800 52.773 2.027 RESID 31 (A): CB 20.000 20.000 19.277 0.723 RESID 31 (A): H 7.850 7.850 7.740 0.110 RESID 32 (G): N 102.900 102.900 105.656 -2.756 RESID 32 (G): C 172.700 172.700 174.134 -1.434 RESID 32 (G): CA 46.600 46.600 45.879 0.721 RESID 32 (G): H 7.560 7.560 8.026 -0.466 RESID 33 (S): N 112.300 112.300 114.599 -2.299 RESID 33 (S): HA 4.920 4.920 4.723 0.197 RESID 33 (S): CA 56.600 56.600 56.138 0.462 RESID 33 (S): CB 63.900 63.900 65.124 -1.224 RESID 33 (S): H 7.440 7.440 7.537 -0.097 RESID 34 (P): HA 4.720 4.720 4.623 0.097 RESID 34 (P): C 176.700 176.700 176.327 0.373 RESID 34 (P): CA 63.500 63.500 63.134 0.366 RESID 34 (P): CB 32.600 32.600 31.708 0.892 RESID 35 (V): N 125.100 125.100 125.239 -0.139 RESID 35 (V): HA 4.310 4.310 4.351 -0.041 RESID 35 (V): C 175.300 175.300 175.555 -0.255 RESID 35 (V): CA 61.700 61.700 60.831 0.869 RESID 35 (V): CB 35.700 35.700 34.625 1.075 RESID 35 (V): H 9.670 9.670 8.765 0.905 RESID 36 (K): N 125.900 125.900 126.229 -0.329 RESID 36 (K): HA 4.830 4.830 4.354 0.476 RESID 36 (K): C 179.100 179.100 177.594 1.506 RESID 36 (K): CA 56.600 56.600 56.919 -0.319 RESID 36 (K): CB 33.400 33.400 32.939 0.461 RESID 36 (K): H 8.850 8.850 8.729 0.121 RESID 37 (L): N 124.400 124.400 126.060 -1.660 RESID 37 (L): HA 4.130 4.130 4.045 0.085 RESID 37 (L): C 177.900 177.900 177.827 0.073 RESID 37 (L): CA 58.700 58.700 57.776 0.924 RESID 37 (L): CB 42.400 42.400 41.859 0.541 RESID 37 (L): H 9.150 9.150 8.585 0.565 RESID 38 (A): N 117.400 117.400 119.739 -2.339 RESID 38 (A): HA 4.040 4.040 3.829 0.211 RESID 38 (A): C 180.300 180.300 179.608 0.692 RESID 38 (A): CA 55.700 55.700 55.248 0.452 RESID 38 (A): CB 18.700 18.700 18.008 0.692 RESID 38 (A): H 8.850 8.850 8.498 0.352 RESID 39 (Q): N 117.200 117.200 118.002 -0.802 RESID 39 (Q): HA 4.260 4.260 4.160 0.100 RESID 39 (Q): C 178.200 178.200 178.159 0.041 RESID 39 (Q): CA 58.200 58.200 58.026 0.174 RESID 39 (Q): CB 28.200 28.200 28.916 -0.716 RESID 39 (Q): H 7.360 7.360 7.577 -0.217 RESID 40 (L): N 120.800 120.800 120.791 0.009 RESID 40 (L): HA 3.980 3.980 4.002 -0.022 RESID 40 (L): C 178.600 178.600 179.336 -0.736 RESID 40 (L): CA 58.900 58.900 57.765 1.135 RESID 40 (L): CB 42.200 42.200 41.611 0.589 RESID 40 (L): H 7.770 7.770 7.886 -0.116 RESID 41 (V): N 120.700 120.700 119.220 1.480 RESID 41 (V): HA 3.800 3.800 3.710 0.090 RESID 41 (V): C 178.800 178.800 178.231 0.569 RESID 41 (V): CA 66.100 66.100 66.683 -0.583 RESID 41 (V): CB 32.500 32.500 31.577 0.923 RESID 41 (V): H 8.600 8.600 8.133 0.467 RESID 42 (K): N 118.200 118.200 117.399 0.801 RESID 42 (K): HA 4.070 4.070 4.051 0.019 RESID 42 (K): C 179.400 179.400 178.722 0.678 RESID 42 (K): CA 59.300 59.300 58.820 0.480 RESID 42 (K): CB 33.000 33.000 31.897 1.103 RESID 42 (K): H 7.030 7.030 7.581 -0.551 RESID 43 (E): N 116.100 116.100 119.025 -2.925 RESID 43 (E): HA 4.270 4.270 4.203 0.067 RESID 43 (E): C 179.200 179.200 177.872 1.328 RESID 43 (E): CA 58.800 58.800 58.508 0.292 RESID 43 (E): CB 31.200 31.200 29.651 1.548 RESID 43 (E): H 8.530 8.530 8.045 0.485 RESID 44 (C): N 113.600 113.600 115.696 -2.096 RESID 44 (C): HA 4.270 4.270 4.336 -0.066 RESID 44 (C): C 173.500 173.500 174.500 -1.000 RESID 44 (C): CA 60.200 60.200 59.806 0.394 RESID 44 (C): CB 28.100 28.100 28.342 -0.242 RESID 44 (C): H 8.740 8.740 7.939 0.801 RESID 45 (Q): N 114.900 114.900 114.450 0.450 RESID 45 (Q): HA 3.890 3.890 3.969 -0.079 RESID 45 (Q): C 173.500 173.500 174.883 -1.383 RESID 45 (Q): CA 56.500 56.500 57.150 -0.650 RESID 45 (Q): CB 26.300 26.300 25.693 0.607 RESID 45 (Q): H 7.630 7.630 7.656 -0.026 RESID 46 (A): N 120.400 120.400 121.464 -1.064 RESID 46 (A): HA 4.890 4.890 4.777 0.113 RESID 46 (A): CA 49.100 49.100 49.680 -0.580 RESID 46 (A): CB 21.900 21.900 20.262 1.638 RESID 46 (A): H 7.300 7.300 7.523 -0.223 RESID 47 (P): HA 4.560 4.560 4.525 0.035 RESID 47 (P): C 177.600 177.600 177.704 -0.104 RESID 47 (P): CA 61.900 61.900 62.535 -0.635 RESID 47 (P): CB 33.000 33.000 32.432 0.568 RESID 48 (K): N 121.800 121.800 125.529 -3.729 RESID 48 (K): HA 3.680 3.680 3.809 -0.129 RESID 48 (K): C 177.400 177.400 178.501 -1.101 RESID 48 (K): CA 61.000 61.000 59.951 1.049 RESID 48 (K): CB 32.900 32.900 32.447 0.453 RESID 48 (K): H 8.760 8.760 8.930 -0.170 RESID 49 (R): N 116.400 116.400 116.869 -0.469 RESID 49 (R): HA 4.140 4.140 4.045 0.095 RESID 49 (R): C 178.700 178.700 178.998 -0.298 RESID 49 (R): CA 59.700 59.700 59.849 -0.149 RESID 49 (R): CB 29.900 29.900 29.807 0.093 RESID 49 (R): H 8.730 8.730 8.388 0.342 RESID 50 (E): N 119.200 119.200 119.183 0.017 RESID 50 (E): HA 4.060 4.060 4.118 -0.058 RESID 50 (E): C 178.800 178.800 179.022 -0.222 RESID 50 (E): CA 59.100 59.100 59.157 -0.057 RESID 50 (E): CB 30.300 30.300 29.049 1.250 RESID 50 (E): H 7.080 7.080 7.755 -0.675 RESID 51 (L): N 118.900 118.900 120.219 -1.319 RESID 51 (L): HA 3.740 3.740 3.734 0.006 RESID 51 (L): C 178.400 178.400 178.637 -0.237 RESID 51 (L): CA 58.200 58.200 58.776 -0.576 RESID 51 (L): CB 42.300 42.300 41.533 0.767 RESID 51 (L): H 8.090 8.090 8.111 -0.021 RESID 52 (N): N 116.000 116.000 117.337 -1.337 RESID 52 (N): HA 4.550 4.550 4.275 0.275 RESID 52 (N): C 177.600 177.600 177.883 -0.283 RESID 52 (N): CA 56.000 56.000 56.553 -0.553 RESID 52 (N): CB 38.100 38.100 38.328 -0.228 RESID 52 (N): H 8.760 8.760 8.203 0.557 RESID 53 (Q): N 117.500 117.500 119.003 -1.503 RESID 53 (Q): HA 4.090 4.090 4.019 0.071 RESID 53 (Q): C 179.000 179.000 178.773 0.227 RESID 53 (Q): CA 59.400 59.400 58.753 0.647 RESID 53 (Q): CB 28.500 28.500 28.872 -0.372 RESID 53 (Q): H 7.410 7.410 7.699 -0.289 RESID 54 (V): N 120.100 120.100 119.812 0.288 RESID 54 (V): HA 3.660 3.660 3.667 -0.007 RESID 54 (V): C 177.700 177.700 177.825 -0.125 RESID 54 (V): CA 66.500 66.500 66.282 0.218 RESID 54 (V): CB 32.000 32.000 31.442 0.558 RESID 54 (V): H 7.440 7.440 7.751 -0.311 RESID 55 (L): N 122.100 122.100 120.727 1.373 RESID 55 (L): HA 3.410 3.410 3.445 -0.035 RESID 55 (L): C 178.800 178.800 178.871 -0.071 RESID 55 (L): CA 58.400 58.400 58.125 0.275 RESID 55 (L): CB 40.400 40.400 40.983 -0.582 RESID 55 (L): H 8.810 8.810 8.221 0.589 RESID 56 (Y): N 115.000 115.000 114.951 0.049 RESID 56 (Y): HA 4.150 4.150 4.332 -0.182 RESID 56 (Y): C 179.400 179.400 178.193 1.207 RESID 56 (Y): CA 63.500 63.500 61.401 2.099 RESID 56 (Y): CB 37.200 37.200 37.889 -0.689 RESID 56 (Y): H 8.290 8.290 7.805 0.485 RESID 57 (R): N 123.200 123.200 121.241 1.959 RESID 57 (R): HA 4.200 4.200 4.070 0.130 RESID 57 (R): C 178.600 178.600 178.406 0.194 RESID 57 (R): CA 60.200 60.200 59.281 0.919 RESID 57 (R): CB 28.900 28.900 30.283 -1.383 RESID 57 (R): H 7.400 7.400 7.779 -0.379 RESID 58 (M): N 119.100 119.100 116.680 2.420 RESID 58 (M): HA 4.000 4.000 4.314 -0.314 RESID 58 (M): C 178.700 178.700 177.650 1.050 RESID 58 (M): CA 59.600 59.600 58.749 0.851 RESID 58 (M): CB 35.400 35.400 32.354 3.046 RESID 58 (M): H 8.710 8.710 8.085 0.625 RESID 59 (K): N 123.100 123.100 121.105 1.995 RESID 59 (K): HA 4.460 4.460 4.391 0.069 RESID 59 (K): C 180.900 180.900 179.175 1.725 RESID 59 (K): CA 59.200 59.200 59.239 -0.039 RESID 59 (K): CB 33.400 33.400 32.509 0.891 RESID 59 (K): H 8.870 8.870 8.363 0.507 RESID 60 (K): N 123.700 123.700 119.611 4.089 RESID 60 (K): HA 4.230 4.230 4.155 0.075 RESID 60 (K): C 178.200 178.200 178.629 -0.429 RESID 60 (K): CA 59.400 59.400 58.601 0.799 RESID 60 (K): CB 32.000 32.000 32.420 -0.421 RESID 60 (K): H 7.690 7.690 7.637 0.053 RESID 61 (E): N 116.100 116.100 115.038 1.062 RESID 61 (E): HA 4.220 4.220 4.306 -0.086 RESID 61 (E): C 175.100 175.100 175.678 -0.578 RESID 61 (E): CA 56.200 56.200 56.329 -0.129 RESID 61 (E): CB 30.000 30.000 30.144 -0.144 RESID 61 (E): H 7.560 7.560 7.719 -0.159 RESID 62 (L): N 114.000 114.000 116.340 -2.340 RESID 62 (L): HA 4.210 4.210 4.143 0.067 RESID 62 (L): C 176.500 176.500 177.446 -0.946 RESID 62 (L): CA 56.300 56.300 55.809 0.491 RESID 62 (L): CB 37.900 37.900 39.321 -1.421 RESID 62 (L): H 7.980 7.980 7.715 0.265 RESID 63 (K): N 115.300 115.300 117.931 -2.631 RESID 63 (K): HA 4.260 4.260 4.109 0.151 RESID 63 (K): C 178.000 178.000 176.690 1.310 RESID 63 (K): CA 58.000 58.000 59.118 -1.118 RESID 63 (K): CB 36.200 36.200 33.097 3.103 RESID 63 (K): H 8.370 8.370 8.190 0.180 RESID 64 (V): N 107.100 107.100 112.352 -5.252 RESID 64 (V): HA 5.170 5.170 4.886 0.284 RESID 64 (V): C 174.300 174.300 174.707 -0.407 RESID 64 (V): CA 58.400 58.400 59.735 -1.335 RESID 64 (V): CB 36.500 36.500 35.758 0.742 RESID 64 (V): H 7.050 7.050 7.449 -0.399 RESID 65 (S): N 114.600 114.600 115.399 -0.799 RESID 65 (S): HA 4.740 4.740 4.871 -0.131 RESID 65 (S): C 171.400 171.400 172.316 -0.916 RESID 65 (S): CA 57.500 57.500 56.937 0.563 RESID 65 (S): CB 66.300 66.300 66.340 -0.039 RESID 65 (S): H 9.120 9.120 8.694 0.426 RESID 66 (L): N 125.800 125.800 123.467 2.333 RESID 66 (L): HA 4.270 4.270 4.261 0.009 RESID 66 (L): C 177.600 177.600 176.645 0.955 RESID 66 (L): CA 53.400 53.400 53.941 -0.541 RESID 66 (L): CB 43.200 43.200 42.967 0.233 RESID 66 (L): H 8.160 8.160 8.379 -0.219 RESID 67 (T): N 119.200 119.200 118.827 0.373 RESID 67 (T): HA 4.080 4.080 4.402 -0.322 RESID 67 (T): C 174.700 174.700 175.136 -0.436 RESID 67 (T): CA 63.400 63.400 62.599 0.801 RESID 67 (T): CB 68.200 68.200 69.984 -1.784 RESID 67 (T): H 8.220 8.220 8.209 0.011 RESID 68 (S): N 118.100 118.100 116.768 1.332 RESID 68 (S): HA 4.480 4.480 4.860 -0.380 RESID 68 (S): CA 57.600 57.600 55.816 1.784 RESID 68 (S): CB 62.000 62.000 64.462 -2.462 RESID 68 (S): H 8.060 8.060 7.568 0.492 RESID 69 (P): HA 4.090 4.090 4.198 -0.108 RESID 69 (P): C 177.700 177.700 176.821 0.879 RESID 69 (P): CA 66.100 66.100 63.967 2.133 RESID 69 (P): CB 30.900 30.900 31.257 -0.357 RESID 70 (A): N 126.100 126.100 126.659 -0.559 RESID 70 (A): HA 4.080 4.080 3.948 0.132 RESID 70 (A): C 174.500 174.500 176.535 -2.035 RESID 70 (A): CA 53.100 53.100 53.373 -0.273 RESID 70 (A): CB 18.800 18.800 17.857 0.943 RESID 70 (A): H 8.920 8.920 8.553 0.367 RESID 71 (T): N 115.800 115.800 114.755 1.045 RESID 71 (T): HA 4.770 4.770 4.794 -0.024 RESID 71 (T): C 171.600 171.600 173.036 -1.436 RESID 71 (T): CA 63.400 63.400 62.871 0.529 RESID 71 (T): CB 70.000 70.000 70.003 -0.003 RESID 71 (T): H 7.740 7.740 7.441 0.299 RESID 72 (W): N 126.400 126.400 127.985 -1.585 RESID 72 (W): HA 5.400 5.400 5.101 0.299 RESID 72 (W): C 175.000 175.000 175.026 -0.026 RESID 72 (W): CA 56.200 56.200 56.536 -0.336 RESID 72 (W): CB 33.500 33.500 33.135 0.365 RESID 72 (W): H 8.750 8.750 9.001 -0.251 RESID 73 (C): N 117.700 117.700 115.871 1.829 RESID 73 (C): HA 5.040 5.040 4.849 0.191 RESID 73 (C): C 173.000 173.000 173.093 -0.093 RESID 73 (C): CA 56.300 56.300 56.316 -0.016 RESID 73 (C): CB 32.100 32.100 30.752 1.348 RESID 73 (C): H 9.440 9.440 9.153 0.287 RESID 74 (L): N 124.100 124.100 124.421 -0.321 RESID 74 (L): HA 4.220 4.220 4.380 -0.160 RESID 74 (L): C 177.200 177.200 177.320 -0.120 RESID 74 (L): CA 56.600 56.600 55.559 1.041 RESID 74 (L): CB 43.200 43.200 43.070 0.130 RESID 74 (L): H 8.380 8.380 8.712 -0.332 RESID 75 (G): N 112.300 112.300 114.143 -1.843 RESID 75 (G): C 173.100 173.100 174.750 -1.650 RESID 75 (G): CA 44.600 44.600 44.968 -0.368 RESID 75 (G): H 7.930 7.930 8.451 -0.521 RESID 76 (G): N 108.300 108.300 114.823 -6.523 RESID 76 (G): C 173.900 173.900 174.618 -0.718 RESID 76 (G): CA 45.200 45.200 46.631 -1.431 RESID 76 (G): H 8.130 8.130 8.211 -0.081 RESID 77 (T): N 113.400 113.400 117.640 -4.240 RESID 77 (T): HA 4.370 4.370 4.476 -0.106 RESID 77 (T): C 173.800 173.800 173.431 0.369 RESID 77 (T): CA 61.500 61.500 61.609 -0.110 RESID 77 (T): CB 70.400 70.400 69.974 0.426 RESID 77 (T): H 8.020 8.020 7.993 0.027 RESID 78 (D): N 124.600 124.600 123.548 1.052 RESID 78 (D): HA 4.870 4.870 4.456 0.414 RESID 78 (D): CA 52.800 52.800 54.784 -1.984 RESID 78 (D): CB 40.900 40.900 40.834 0.066 RESID 78 (D): H 8.440 8.440 7.836 0.604 RESID 79 (P): HA 4.440 4.440 4.394 0.046 RESID 79 (P): C 176.100 176.100 176.872 -0.772 RESID 79 (P): CA 63.400 63.400 64.057 -0.657 RESID 79 (P): CB 32.200 32.200 32.479 -0.279 N HA C CA CB H RESID 11 (M): 5.503 -0.248 0.739 1.305 -2.979 0.647 RESID 12 (A): 2.289 -0.173 0.193 0.701 0.229 -0.138 RESID 13 (D): 0.886 -0.016 ----- -1.292 0.444 -0.095 RESID 14 (P): ----- 0.016 0.672 0.695 0.117 ----- RESID 15 (G): -4.966 ----- -0.999 -0.125 ----- -0.320 RESID 16 (R): 1.452 0.293 -0.365 -2.010 0.465 0.252 RESID 17 (E): 1.617 -0.101 -1.010 -0.164 1.348 -0.087 RESID 18 (G): -0.429 ----- -0.502 -0.765 ----- -0.230 RESID 19 (H): -0.940 0.080 -0.592 -1.319 -0.019 0.170 RESID 20 (L): 0.156 -0.006 -0.182 0.308 0.280 -0.157 RESID 21 (E): 0.102 -0.125 -1.219 0.623 -0.500 0.289 RESID 22 (Q): -2.289 -0.056 0.305 0.525 0.318 -0.508 RESID 23 (R): 0.043 -0.094 -0.499 0.593 -0.276 0.472 RESID 24 (I): -1.276 -0.412 -0.375 0.576 0.872 0.866 RESID 25 (L): -1.869 0.009 1.163 0.567 -0.043 0.112 RESID 26 (Q): 3.734 0.048 -0.440 0.564 -0.620 0.545 RESID 27 (V): 1.088 -0.203 0.811 0.030 0.501 0.393 RESID 28 (L): -1.724 0.004 0.517 0.647 0.188 0.906 RESID 29 (T): 2.827 -0.087 0.475 0.687 0.003 0.390 RESID 30 (E): 1.530 -0.133 -0.082 0.616 -0.114 0.351 RESID 31 (A): -0.992 -0.120 1.812 2.027 0.723 0.110 RESID 32 (G): -2.756 ----- -1.434 0.721 ----- -0.466 RESID 33 (S): -2.299 0.197 ----- 0.462 -1.224 -0.097 RESID 34 (P): ----- 0.097 0.373 0.366 0.892 ----- RESID 35 (V): -0.139 -0.041 -0.255 0.869 1.075 0.905 RESID 36 (K): -0.329 0.476 1.506 -0.319 0.461 0.121 RESID 37 (L): -1.660 0.085 0.073 0.924 0.541 0.565 RESID 38 (A): -2.339 0.211 0.692 0.452 0.692 0.352 RESID 39 (Q): -0.802 0.100 0.041 0.174 -0.716 -0.217 RESID 40 (L): 0.009 -0.022 -0.736 1.135 0.589 -0.116 RESID 41 (V): 1.480 0.090 0.569 -0.583 0.923 0.467 RESID 42 (K): 0.801 0.019 0.678 0.480 1.103 -0.551 RESID 43 (E): -2.925 0.067 1.328 0.292 1.548 0.485 RESID 44 (C): -2.096 -0.066 -1.000 0.394 -0.242 0.801 RESID 45 (Q): 0.450 -0.079 -1.383 -0.650 0.607 -0.026 RESID 46 (A): -1.064 0.113 ----- -0.580 1.638 -0.223 RESID 47 (P): ----- 0.035 -0.104 -0.635 0.568 ----- RESID 48 (K): -3.729 -0.129 -1.101 1.049 0.453 -0.170 RESID 49 (R): -0.469 0.095 -0.298 -0.149 0.093 0.342 RESID 50 (E): 0.017 -0.058 -0.222 -0.057 1.250 -0.675 RESID 51 (L): -1.319 0.006 -0.237 -0.576 0.767 -0.021 RESID 52 (N): -1.337 0.275 -0.283 -0.553 -0.228 0.557 RESID 53 (Q): -1.503 0.071 0.227 0.647 -0.372 -0.289 RESID 54 (V): 0.288 -0.007 -0.125 0.218 0.558 -0.311 RESID 55 (L): 1.373 -0.035 -0.071 0.275 -0.582 0.589 RESID 56 (Y): 0.049 -0.182 1.207 2.099 -0.689 0.485 RESID 57 (R): 1.959 0.130 0.194 0.919 -1.383 -0.379 RESID 58 (M): 2.420 -0.314 1.050 0.851 3.046 0.625 RESID 59 (K): 1.995 0.069 1.725 -0.039 0.891 0.507 RESID 60 (K): 4.089 0.075 -0.429 0.799 -0.421 0.053 RESID 61 (E): 1.062 -0.086 -0.578 -0.129 -0.144 -0.159 RESID 62 (L): -2.340 0.067 -0.946 0.491 -1.421 0.265 RESID 63 (K): -2.631 0.151 1.310 -1.118 3.103 0.180 RESID 64 (V): -5.252 0.284 -0.407 -1.335 0.742 -0.399 RESID 65 (S): -0.799 -0.131 -0.916 0.563 -0.039 0.426 RESID 66 (L): 2.333 0.009 0.955 -0.541 0.233 -0.219 RESID 67 (T): 0.373 -0.322 -0.436 0.801 -1.784 0.011 RESID 68 (S): 1.332 -0.380 ----- 1.784 -2.462 0.492 RESID 69 (P): ----- -0.108 0.879 2.133 -0.357 ----- RESID 70 (A): -0.559 0.132 -2.035 -0.273 0.943 0.367 RESID 71 (T): 1.045 -0.024 -1.436 0.529 -0.003 0.299 RESID 72 (W): -1.585 0.299 -0.026 -0.336 0.365 -0.251 RESID 73 (C): 1.829 0.191 -0.093 -0.016 1.348 0.287 RESID 74 (L): -0.321 -0.160 -0.120 1.041 0.130 -0.332 RESID 75 (G): -1.843 ----- -1.650 -0.368 ----- -0.521 RESID 76 (G): -6.523 ----- -0.718 -1.431 ----- -0.081 RESID 77 (T): -4.240 -0.106 0.369 -0.110 0.426 0.027 RESID 78 (D): 1.052 0.414 ----- -1.984 0.066 0.604 RESID 79 (P): ----- 0.046 -0.772 -0.657 -0.279 ----- DATA CS_STAT_INFO N RMS: 2.234 ppm Count: 64 Average Difference: 0.315 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 65 Average Difference: -0.009 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 65 Average Difference: 0.041 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 70 Average Difference: -0.151 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 65 Average Difference: -0.228 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 64 Average Difference: -0.129 +/- 0.397 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.753 -0.093 RESID 10 (H): C 175.000 175.000 174.279 0.721 RESID 10 (H): CA 56.300 56.300 53.927 2.373 RESID 10 (H): CB 30.200 30.200 31.551 -1.351 RESID 11 (M): N 121.500 121.500 122.244 -0.744 RESID 11 (M): HA 4.400 4.400 4.493 -0.093 RESID 11 (M): C 175.500 175.500 175.200 0.300 RESID 11 (M): CA 55.600 55.600 53.822 1.778 RESID 11 (M): CB 33.100 33.100 31.557 1.543 RESID 11 (M): H 8.220 8.220 8.732 -0.512 RESID 12 (A): N 125.100 125.100 130.088 -4.988 RESID 12 (A): HA 4.280 4.280 4.218 0.062 RESID 12 (A): C 177.000 177.000 176.883 0.117 RESID 12 (A): CA 52.400 52.400 52.611 -0.211 RESID 12 (A): CB 19.400 19.400 17.846 1.554 RESID 12 (A): H 8.320 8.320 8.227 0.093 RESID 13 (D): N 120.770 120.770 121.444 -0.674 RESID 13 (D): HA 4.860 4.860 4.488 0.372 RESID 13 (D): CA 52.100 52.100 54.216 -2.116 RESID 13 (D): CB 41.600 41.600 40.612 0.988 RESID 13 (D): H 8.310 8.310 7.943 0.367 RESID 14 (P): HA 4.410 4.410 4.561 -0.151 RESID 14 (P): C 178.000 178.000 177.612 0.388 RESID 14 (P): CA 64.000 64.000 62.861 1.139 RESID 14 (P): CB 32.100 32.100 31.015 1.085 RESID 15 (G): N 108.300 108.300 109.203 -0.903 RESID 15 (G): C 174.900 174.900 176.034 -1.134 RESID 15 (G): CA 45.500 45.500 47.294 -1.794 RESID 15 (G): H 8.520 8.520 8.040 0.480 RESID 16 (R): N 121.700 121.700 120.146 1.554 RESID 16 (R): HA 4.210 4.210 4.072 0.138 RESID 16 (R): C 177.600 177.600 178.910 -1.310 RESID 16 (R): CA 58.000 58.000 58.976 -0.976 RESID 16 (R): CB 30.600 30.600 29.594 1.006 RESID 16 (R): H 8.050 8.050 8.694 -0.644 RESID 17 (E): N 119.900 119.900 119.726 0.174 RESID 17 (E): HA 4.040 4.040 4.065 -0.025 RESID 17 (E): C 178.100 178.100 179.120 -1.020 RESID 17 (E): CA 59.400 59.400 58.849 0.552 RESID 17 (E): CB 29.500 29.500 29.227 0.273 RESID 17 (E): H 8.660 8.660 8.408 0.252 RESID 18 (G): N 108.200 108.200 106.633 1.567 RESID 18 (G): C 175.900 175.900 176.043 -0.143 RESID 18 (G): CA 46.500 46.500 46.872 -0.372 RESID 18 (G): H 8.300 8.300 8.687 -0.387 RESID 19 (H): N 120.600 120.600 122.394 -1.794 RESID 19 (H): HA 4.490 4.490 4.611 -0.121 RESID 19 (H): C 177.400 177.400 176.994 0.406 RESID 19 (H): CA 58.600 58.600 58.796 -0.196 RESID 19 (H): CB 29.800 29.800 30.669 -0.869 RESID 19 (H): H 8.100 8.100 7.836 0.264 RESID 20 (L): N 121.100 121.100 121.647 -0.547 RESID 20 (L): HA 4.020 4.020 4.092 -0.072 RESID 20 (L): C 178.100 178.100 178.324 -0.224 RESID 20 (L): CA 58.200 58.200 58.020 0.180 RESID 20 (L): CB 41.500 41.500 41.155 0.345 RESID 20 (L): H 8.350 8.350 8.480 -0.130 RESID 21 (E): N 119.400 119.400 119.528 -0.128 RESID 21 (E): HA 3.790 3.790 3.878 -0.088 RESID 21 (E): C 177.600 177.600 178.723 -1.123 RESID 21 (E): CA 60.200 60.200 59.462 0.738 RESID 21 (E): CB 29.300 29.300 29.430 -0.130 RESID 21 (E): H 8.580 8.580 8.284 0.296 RESID 22 (Q): N 115.600 115.600 119.577 -3.977 RESID 22 (Q): HA 3.940 3.940 3.951 -0.011 RESID 22 (Q): C 178.900 178.900 178.313 0.587 RESID 22 (Q): CA 59.100 59.100 58.731 0.369 RESID 22 (Q): CB 28.300 28.300 28.308 -0.008 RESID 22 (Q): H 7.610 7.610 7.667 -0.057 RESID 23 (R): N 120.800 120.800 120.058 0.742 RESID 23 (R): HA 4.120 4.120 4.044 0.076 RESID 23 (R): C 178.000 178.000 178.777 -0.777 RESID 23 (R): CA 58.300 58.300 58.168 0.132 RESID 23 (R): CB 29.400 29.400 29.555 -0.155 RESID 23 (R): H 8.000 8.000 7.693 0.307 RESID 24 (I): N 120.000 120.000 120.889 -0.889 RESID 24 (I): HA 3.240 3.240 3.645 -0.405 RESID 24 (I): C 177.800 177.800 178.198 -0.398 RESID 24 (I): CA 66.100 66.100 65.551 0.549 RESID 24 (I): CB 38.700 38.700 37.864 0.836 RESID 24 (I): H 8.740 8.740 7.920 0.820 RESID 25 (L): N 117.100 117.100 118.414 -1.314 RESID 25 (L): HA 3.830 3.830 3.917 -0.087 RESID 25 (L): C 180.300 180.300 179.345 0.955 RESID 25 (L): CA 58.500 58.500 57.535 0.965 RESID 25 (L): CB 41.300 41.300 41.304 -0.004 RESID 25 (L): H 8.090 8.090 7.956 0.134 RESID 26 (Q): N 122.700 122.700 119.539 3.161 RESID 26 (Q): HA 4.030 4.030 4.088 -0.058 RESID 26 (Q): C 178.100 178.100 178.464 -0.364 RESID 26 (Q): CA 59.800 59.800 58.453 1.347 RESID 26 (Q): CB 28.100 28.100 28.268 -0.168 RESID 26 (Q): H 8.230 8.230 7.969 0.261 RESID 27 (V): N 120.700 120.700 119.722 0.978 RESID 27 (V): HA 3.680 3.680 3.679 0.001 RESID 27 (V): C 179.600 179.600 178.195 1.405 RESID 27 (V): CA 66.400 66.400 66.406 -0.006 RESID 27 (V): CB 31.700 31.700 31.067 0.633 RESID 27 (V): H 8.330 8.330 8.089 0.241 RESID 28 (L): N 117.500 117.500 119.842 -2.342 RESID 28 (L): HA 4.130 4.130 4.094 0.036 RESID 28 (L): C 180.500 180.500 179.891 0.609 RESID 28 (L): CA 58.200 58.200 57.771 0.429 RESID 28 (L): CB 41.800 41.800 41.550 0.250 RESID 28 (L): H 8.650 8.650 7.845 0.805 RESID 29 (T): N 118.000 118.000 114.463 3.537 RESID 29 (T): HA 3.960 3.960 4.080 -0.120 RESID 29 (T): C 176.500 176.500 176.168 0.332 RESID 29 (T): CA 67.000 67.000 65.978 1.022 RESID 29 (T): CB 68.800 68.800 68.727 0.073 RESID 29 (T): H 8.450 8.450 7.883 0.567 RESID 30 (E): N 121.400 121.400 119.464 1.936 RESID 30 (E): HA 3.980 3.980 4.216 -0.236 RESID 30 (E): C 178.300 178.300 178.177 0.123 RESID 30 (E): CA 58.900 58.900 58.013 0.887 RESID 30 (E): CB 29.500 29.500 29.224 0.276 RESID 30 (E): H 8.290 8.290 8.094 0.196 RESID 31 (A): N 119.000 119.000 120.694 -1.694 RESID 31 (A): HA 4.160 4.160 4.239 -0.079 RESID 31 (A): C 180.300 180.300 178.617 1.683 RESID 31 (A): CA 54.800 54.800 52.622 2.178 RESID 31 (A): CB 20.000 20.000 19.216 0.784 RESID 31 (A): H 7.850 7.850 7.744 0.106 RESID 32 (G): N 102.900 102.900 105.923 -3.023 RESID 32 (G): C 172.700 172.700 174.258 -1.558 RESID 32 (G): CA 46.600 46.600 45.636 0.964 RESID 32 (G): H 7.560 7.560 7.912 -0.352 RESID 33 (S): N 112.300 112.300 114.681 -2.381 RESID 33 (S): HA 4.920 4.920 4.830 0.090 RESID 33 (S): CA 56.600 56.600 56.002 0.598 RESID 33 (S): CB 63.900 63.900 65.159 -1.258 RESID 33 (S): H 7.440 7.440 7.492 -0.052 RESID 34 (P): HA 4.720 4.720 4.474 0.246 RESID 34 (P): C 176.700 176.700 176.310 0.390 RESID 34 (P): CA 63.500 63.500 63.134 0.366 RESID 34 (P): CB 32.600 32.600 31.440 1.160 RESID 35 (V): N 125.100 125.100 125.128 -0.028 RESID 35 (V): HA 4.310 4.310 4.201 0.109 RESID 35 (V): C 175.300 175.300 175.765 -0.465 RESID 35 (V): CA 61.700 61.700 61.391 0.309 RESID 35 (V): CB 35.700 35.700 33.448 2.252 RESID 35 (V): H 9.670 9.670 8.646 1.024 RESID 36 (K): N 125.900 125.900 125.491 0.409 RESID 36 (K): HA 4.830 4.830 4.538 0.292 RESID 36 (K): C 179.100 179.100 177.522 1.578 RESID 36 (K): CA 56.600 56.600 56.535 0.065 RESID 36 (K): CB 33.400 33.400 33.344 0.056 RESID 36 (K): H 8.850 8.850 8.596 0.254 RESID 37 (L): N 124.400 124.400 124.523 -0.123 RESID 37 (L): HA 4.130 4.130 4.121 0.009 RESID 37 (L): C 177.900 177.900 177.965 -0.065 RESID 37 (L): CA 58.700 58.700 57.895 0.805 RESID 37 (L): CB 42.400 42.400 41.748 0.652 RESID 37 (L): H 9.150 9.150 8.823 0.327 RESID 38 (A): N 117.400 117.400 121.423 -4.023 RESID 38 (A): HA 4.040 4.040 3.838 0.202 RESID 38 (A): C 180.300 180.300 179.665 0.635 RESID 38 (A): CA 55.700 55.700 55.153 0.548 RESID 38 (A): CB 18.700 18.700 17.630 1.070 RESID 38 (A): H 8.850 8.850 8.511 0.339 RESID 39 (Q): N 117.200 117.200 118.038 -0.838 RESID 39 (Q): HA 4.260 4.260 4.103 0.157 RESID 39 (Q): C 178.200 178.200 178.006 0.194 RESID 39 (Q): CA 58.200 58.200 58.449 -0.249 RESID 39 (Q): CB 28.200 28.200 28.472 -0.272 RESID 39 (Q): H 7.360 7.360 8.075 -0.715 RESID 40 (L): N 120.800 120.800 120.219 0.581 RESID 40 (L): HA 3.980 3.980 4.036 -0.056 RESID 40 (L): C 178.600 178.600 179.364 -0.764 RESID 40 (L): CA 58.900 58.900 57.781 1.119 RESID 40 (L): CB 42.200 42.200 41.746 0.454 RESID 40 (L): H 7.770 7.770 8.183 -0.413 RESID 41 (V): N 120.700 120.700 119.447 1.253 RESID 41 (V): HA 3.800 3.800 3.698 0.102 RESID 41 (V): C 178.800 178.800 178.340 0.460 RESID 41 (V): CA 66.100 66.100 66.501 -0.402 RESID 41 (V): CB 32.500 32.500 31.597 0.903 RESID 41 (V): H 8.600 8.600 8.066 0.534 RESID 42 (K): N 118.200 118.200 117.740 0.460 RESID 42 (K): HA 4.070 4.070 4.061 0.009 RESID 42 (K): C 179.400 179.400 178.698 0.702 RESID 42 (K): CA 59.300 59.300 58.990 0.310 RESID 42 (K): CB 33.000 33.000 32.053 0.947 RESID 42 (K): H 7.030 7.030 7.318 -0.288 RESID 43 (E): N 116.100 116.100 118.675 -2.575 RESID 43 (E): HA 4.270 4.270 4.207 0.063 RESID 43 (E): C 179.200 179.200 178.757 0.443 RESID 43 (E): CA 58.800 58.800 58.739 0.061 RESID 43 (E): CB 31.200 31.200 29.720 1.480 RESID 43 (E): H 8.530 8.530 8.133 0.397 RESID 44 (C): N 113.600 113.600 117.180 -3.580 RESID 44 (C): HA 4.270 4.270 4.400 -0.130 RESID 44 (C): C 173.500 173.500 174.523 -1.023 RESID 44 (C): CA 60.200 60.200 60.663 -0.463 RESID 44 (C): CB 28.100 28.100 28.335 -0.235 RESID 44 (C): H 8.740 8.740 8.024 0.716 RESID 45 (Q): N 114.900 114.900 114.795 0.105 RESID 45 (Q): HA 3.890 3.890 4.022 -0.132 RESID 45 (Q): C 173.500 173.500 174.812 -1.312 RESID 45 (Q): CA 56.500 56.500 57.106 -0.606 RESID 45 (Q): CB 26.300 26.300 25.574 0.726 RESID 45 (Q): H 7.630 7.630 7.684 -0.054 RESID 46 (A): N 120.400 120.400 121.218 -0.818 RESID 46 (A): HA 4.890 4.890 4.780 0.110 RESID 46 (A): CA 49.100 49.100 49.659 -0.559 RESID 46 (A): CB 21.900 21.900 20.362 1.538 RESID 46 (A): H 7.300 7.300 7.631 -0.331 RESID 47 (P): HA 4.560 4.560 4.484 0.076 RESID 47 (P): C 177.600 177.600 177.739 -0.139 RESID 47 (P): CA 61.900 61.900 62.739 -0.839 RESID 47 (P): CB 33.000 33.000 32.229 0.771 RESID 48 (K): N 121.800 121.800 126.232 -4.432 RESID 48 (K): HA 3.680 3.680 3.842 -0.162 RESID 48 (K): C 177.400 177.400 178.607 -1.207 RESID 48 (K): CA 61.000 61.000 59.924 1.076 RESID 48 (K): CB 32.900 32.900 32.484 0.416 RESID 48 (K): H 8.760 8.760 8.920 -0.160 RESID 49 (R): N 116.400 116.400 117.644 -1.244 RESID 49 (R): HA 4.140 4.140 4.008 0.132 RESID 49 (R): C 178.700 178.700 178.778 -0.078 RESID 49 (R): CA 59.700 59.700 59.621 0.079 RESID 49 (R): CB 29.900 29.900 29.772 0.128 RESID 49 (R): H 8.730 8.730 8.503 0.227 RESID 50 (E): N 119.200 119.200 118.998 0.202 RESID 50 (E): HA 4.060 4.060 4.097 -0.037 RESID 50 (E): C 178.800 178.800 178.957 -0.157 RESID 50 (E): CA 59.100 59.100 59.277 -0.177 RESID 50 (E): CB 30.300 30.300 29.125 1.175 RESID 50 (E): H 7.080 7.080 7.794 -0.714 RESID 51 (L): N 118.900 118.900 120.121 -1.221 RESID 51 (L): HA 3.740 3.740 3.767 -0.027 RESID 51 (L): C 178.400 178.400 178.530 -0.130 RESID 51 (L): CA 58.200 58.200 58.591 -0.391 RESID 51 (L): CB 42.300 42.300 41.336 0.964 RESID 51 (L): H 8.090 8.090 8.127 -0.037 RESID 52 (N): N 116.000 116.000 116.659 -0.659 RESID 52 (N): HA 4.550 4.550 4.305 0.245 RESID 52 (N): C 177.600 177.600 177.597 0.003 RESID 52 (N): CA 56.000 56.000 56.759 -0.759 RESID 52 (N): CB 38.100 38.100 38.546 -0.446 RESID 52 (N): H 8.760 8.760 8.104 0.656 RESID 53 (Q): N 117.500 117.500 119.466 -1.966 RESID 53 (Q): HA 4.090 4.090 4.027 0.063 RESID 53 (Q): C 179.000 179.000 178.640 0.360 RESID 53 (Q): CA 59.400 59.400 59.063 0.337 RESID 53 (Q): CB 28.500 28.500 28.854 -0.354 RESID 53 (Q): H 7.410 7.410 7.758 -0.347 RESID 54 (V): N 120.100 120.100 119.778 0.322 RESID 54 (V): HA 3.660 3.660 3.688 -0.028 RESID 54 (V): C 177.700 177.700 178.171 -0.471 RESID 54 (V): CA 66.500 66.500 66.540 -0.040 RESID 54 (V): CB 32.000 32.000 31.520 0.480 RESID 54 (V): H 7.440 7.440 7.853 -0.413 RESID 55 (L): N 122.100 122.100 119.788 2.312 RESID 55 (L): HA 3.410 3.410 3.620 -0.210 RESID 55 (L): C 178.800 178.800 178.976 -0.176 RESID 55 (L): CA 58.400 58.400 57.849 0.551 RESID 55 (L): CB 40.400 40.400 41.004 -0.604 RESID 55 (L): H 8.810 8.810 8.333 0.477 RESID 56 (Y): N 115.000 115.000 115.853 -0.853 RESID 56 (Y): HA 4.150 4.150 4.316 -0.166 RESID 56 (Y): C 179.400 179.400 178.294 1.106 RESID 56 (Y): CA 63.500 63.500 61.500 2.000 RESID 56 (Y): CB 37.200 37.200 37.822 -0.622 RESID 56 (Y): H 8.290 8.290 7.657 0.633 RESID 57 (R): N 123.200 123.200 120.552 2.648 RESID 57 (R): HA 4.200 4.200 3.988 0.212 RESID 57 (R): C 178.600 178.600 178.199 0.401 RESID 57 (R): CA 60.200 60.200 59.608 0.592 RESID 57 (R): CB 28.900 28.900 30.029 -1.129 RESID 57 (R): H 7.400 7.400 7.650 -0.250 RESID 58 (M): N 119.100 119.100 117.943 1.157 RESID 58 (M): HA 4.000 4.000 4.101 -0.101 RESID 58 (M): C 178.700 178.700 177.906 0.794 RESID 58 (M): CA 59.600 59.600 59.148 0.452 RESID 58 (M): CB 35.400 35.400 32.469 2.931 RESID 58 (M): H 8.710 8.710 8.392 0.318 RESID 59 (K): N 123.100 123.100 119.600 3.500 RESID 59 (K): HA 4.460 4.460 4.325 0.135 RESID 59 (K): C 180.900 180.900 178.940 1.960 RESID 59 (K): CA 59.200 59.200 59.409 -0.209 RESID 59 (K): CB 33.400 33.400 32.432 0.968 RESID 59 (K): H 8.870 8.870 7.873 0.997 RESID 60 (K): N 123.700 123.700 118.387 5.313 RESID 60 (K): HA 4.230 4.230 4.164 0.066 RESID 60 (K): C 178.200 178.200 178.531 -0.331 RESID 60 (K): CA 59.400 59.400 58.359 1.041 RESID 60 (K): CB 32.000 32.000 31.953 0.047 RESID 60 (K): H 7.690 7.690 7.434 0.256 RESID 61 (E): N 116.100 116.100 116.939 -0.839 RESID 61 (E): HA 4.220 4.220 4.286 -0.066 RESID 61 (E): C 175.100 175.100 176.461 -1.361 RESID 61 (E): CA 56.200 56.200 56.164 0.036 RESID 61 (E): CB 30.000 30.000 29.813 0.187 RESID 61 (E): H 7.560 7.560 7.647 -0.087 RESID 62 (L): N 114.000 114.000 114.505 -0.505 RESID 62 (L): HA 4.210 4.210 4.053 0.157 RESID 62 (L): C 176.500 176.500 176.816 -0.316 RESID 62 (L): CA 56.300 56.300 55.737 0.563 RESID 62 (L): CB 37.900 37.900 39.485 -1.585 RESID 62 (L): H 7.980 7.980 7.265 0.715 RESID 63 (K): N 115.300 115.300 117.704 -2.404 RESID 63 (K): HA 4.260 4.260 4.245 0.015 RESID 63 (K): C 178.000 178.000 176.523 1.477 RESID 63 (K): CA 58.000 58.000 58.568 -0.568 RESID 63 (K): CB 36.200 36.200 33.355 2.845 RESID 63 (K): H 8.370 8.370 8.263 0.107 RESID 64 (V): N 107.100 107.100 113.278 -6.178 RESID 64 (V): HA 5.170 5.170 5.282 -0.112 RESID 64 (V): C 174.300 174.300 174.907 -0.607 RESID 64 (V): CA 58.400 58.400 59.657 -1.257 RESID 64 (V): CB 36.500 36.500 35.829 0.671 RESID 64 (V): H 7.050 7.050 7.392 -0.342 RESID 65 (S): N 114.600 114.600 116.042 -1.442 RESID 65 (S): HA 4.740 4.740 4.854 -0.114 RESID 65 (S): C 171.400 171.400 172.134 -0.734 RESID 65 (S): CA 57.500 57.500 57.328 0.172 RESID 65 (S): CB 66.300 66.300 66.746 -0.446 RESID 65 (S): H 9.120 9.120 8.500 0.620 RESID 66 (L): N 125.800 125.800 124.873 0.927 RESID 66 (L): HA 4.270 4.270 4.354 -0.084 RESID 66 (L): C 177.600 177.600 176.865 0.735 RESID 66 (L): CA 53.400 53.400 53.736 -0.336 RESID 66 (L): CB 43.200 43.200 42.631 0.569 RESID 66 (L): H 8.160 8.160 8.440 -0.280 RESID 67 (T): N 119.200 119.200 118.703 0.497 RESID 67 (T): HA 4.080 4.080 4.440 -0.360 RESID 67 (T): C 174.700 174.700 174.898 -0.198 RESID 67 (T): CA 63.400 63.400 62.419 0.981 RESID 67 (T): CB 68.200 68.200 70.097 -1.897 RESID 67 (T): H 8.220 8.220 8.173 0.047 RESID 68 (S): N 118.100 118.100 116.794 1.306 RESID 68 (S): HA 4.480 4.480 4.897 -0.417 RESID 68 (S): CA 57.600 57.600 55.928 1.672 RESID 68 (S): CB 62.000 62.000 64.243 -2.244 RESID 68 (S): H 8.060 8.060 7.466 0.594 RESID 69 (P): HA 4.090 4.090 4.229 -0.139 RESID 69 (P): C 177.700 177.700 176.003 1.697 RESID 69 (P): CA 66.100 66.100 64.221 1.879 RESID 69 (P): CB 30.900 30.900 31.341 -0.441 RESID 70 (A): N 126.100 126.100 122.980 3.120 RESID 70 (A): HA 4.080 4.080 3.944 0.136 RESID 70 (A): C 174.500 174.500 175.817 -1.317 RESID 70 (A): CA 53.100 53.100 53.280 -0.180 RESID 70 (A): CB 18.800 18.800 18.013 0.787 RESID 70 (A): H 8.920 8.920 8.468 0.452 RESID 71 (T): N 115.800 115.800 113.601 2.199 RESID 71 (T): HA 4.770 4.770 4.994 -0.224 RESID 71 (T): C 171.600 171.600 172.598 -0.998 RESID 71 (T): CA 63.400 63.400 61.952 1.448 RESID 71 (T): CB 70.000 70.000 70.335 -0.335 RESID 71 (T): H 7.740 7.740 7.632 0.108 RESID 72 (W): N 126.400 126.400 126.912 -0.512 RESID 72 (W): HA 5.400 5.400 5.471 -0.071 RESID 72 (W): C 175.000 175.000 175.247 -0.247 RESID 72 (W): CA 56.200 56.200 55.739 0.462 RESID 72 (W): CB 33.500 33.500 32.626 0.874 RESID 72 (W): H 8.750 8.750 9.173 -0.423 RESID 73 (C): N 117.700 117.700 118.318 -0.618 RESID 73 (C): HA 5.040 5.040 4.783 0.257 RESID 73 (C): C 173.000 173.000 173.882 -0.882 RESID 73 (C): CA 56.300 56.300 57.489 -1.189 RESID 73 (C): CB 32.100 32.100 31.366 0.734 RESID 73 (C): H 9.440 9.440 9.141 0.299 RESID 74 (L): N 124.100 124.100 124.027 0.073 RESID 74 (L): HA 4.220 4.220 4.291 -0.071 RESID 74 (L): C 177.200 177.200 177.640 -0.440 RESID 74 (L): CA 56.600 56.600 56.065 0.535 RESID 74 (L): CB 43.200 43.200 41.725 1.475 RESID 74 (L): H 8.380 8.380 8.755 -0.375 RESID 75 (G): N 112.300 112.300 115.048 -2.748 RESID 75 (G): C 173.100 173.100 174.459 -1.359 RESID 75 (G): CA 44.600 44.600 45.301 -0.701 RESID 75 (G): H 7.930 7.930 8.348 -0.418 RESID 76 (G): N 108.300 108.300 108.619 -0.319 RESID 76 (G): C 173.900 173.900 174.167 -0.267 RESID 76 (G): CA 45.200 45.200 43.430 1.770 RESID 76 (G): H 8.130 8.130 7.622 0.508 RESID 77 (T): N 113.400 113.400 116.468 -3.068 RESID 77 (T): HA 4.370 4.370 4.397 -0.027 RESID 77 (T): C 173.800 173.800 173.951 -0.151 RESID 77 (T): CA 61.500 61.500 62.698 -1.198 RESID 77 (T): CB 70.400 70.400 68.203 2.197 RESID 77 (T): H 8.020 8.020 8.045 -0.025 RESID 78 (D): N 124.600 124.600 125.011 -0.411 RESID 78 (D): HA 4.870 4.870 4.535 0.335 RESID 78 (D): CA 52.800 52.800 56.194 -3.394 RESID 78 (D): CB 40.900 40.900 40.300 0.600 RESID 78 (D): H 8.440 8.440 8.055 0.385 RESID 79 (P): HA 4.440 4.440 4.260 0.180 RESID 79 (P): C 176.100 176.100 176.881 -0.781 RESID 79 (P): CA 63.400 63.400 64.600 -1.200 RESID 79 (P): CB 32.200 32.200 31.593 0.607 N HA C CA CB H RESID 11 (M): -0.744 -0.093 0.300 1.778 1.543 -0.512 RESID 12 (A): -4.988 0.062 0.117 -0.211 1.554 0.093 RESID 13 (D): -0.674 0.372 ----- -2.116 0.988 0.367 RESID 14 (P): ----- -0.151 0.388 1.139 1.085 ----- RESID 15 (G): -0.903 ----- -1.134 -1.794 ----- 0.480 RESID 16 (R): 1.554 0.138 -1.310 -0.976 1.006 -0.644 RESID 17 (E): 0.174 -0.025 -1.020 0.552 0.273 0.252 RESID 18 (G): 1.567 ----- -0.143 -0.372 ----- -0.387 RESID 19 (H): -1.794 -0.121 0.406 -0.196 -0.869 0.264 RESID 20 (L): -0.547 -0.072 -0.224 0.180 0.345 -0.130 RESID 21 (E): -0.128 -0.088 -1.123 0.738 -0.130 0.296 RESID 22 (Q): -3.977 -0.011 0.587 0.369 -0.008 -0.057 RESID 23 (R): 0.742 0.076 -0.777 0.132 -0.155 0.307 RESID 24 (I): -0.889 -0.405 -0.398 0.549 0.836 0.820 RESID 25 (L): -1.314 -0.087 0.955 0.965 -0.004 0.134 RESID 26 (Q): 3.161 -0.058 -0.364 1.347 -0.168 0.261 RESID 27 (V): 0.978 0.001 1.405 -0.006 0.633 0.241 RESID 28 (L): -2.342 0.036 0.609 0.429 0.250 0.805 RESID 29 (T): 3.537 -0.120 0.332 1.022 0.073 0.567 RESID 30 (E): 1.936 -0.236 0.123 0.887 0.276 0.196 RESID 31 (A): -1.694 -0.079 1.683 2.178 0.784 0.106 RESID 32 (G): -3.023 ----- -1.558 0.964 ----- -0.352 RESID 33 (S): -2.381 0.090 ----- 0.598 -1.258 -0.052 RESID 34 (P): ----- 0.246 0.390 0.366 1.160 ----- RESID 35 (V): -0.028 0.109 -0.465 0.309 2.252 1.024 RESID 36 (K): 0.409 0.292 1.578 0.065 0.056 0.254 RESID 37 (L): -0.123 0.009 -0.065 0.805 0.652 0.327 RESID 38 (A): -4.023 0.202 0.635 0.548 1.070 0.339 RESID 39 (Q): -0.838 0.157 0.194 -0.249 -0.272 -0.715 RESID 40 (L): 0.581 -0.056 -0.764 1.119 0.454 -0.413 RESID 41 (V): 1.253 0.102 0.460 -0.402 0.903 0.534 RESID 42 (K): 0.460 0.009 0.702 0.310 0.947 -0.288 RESID 43 (E): -2.575 0.063 0.443 0.061 1.480 0.397 RESID 44 (C): -3.580 -0.130 -1.023 -0.463 -0.235 0.716 RESID 45 (Q): 0.105 -0.132 -1.312 -0.606 0.726 -0.054 RESID 46 (A): -0.818 0.110 ----- -0.559 1.538 -0.331 RESID 47 (P): ----- 0.076 -0.139 -0.839 0.771 ----- RESID 48 (K): -4.432 -0.162 -1.207 1.076 0.416 -0.160 RESID 49 (R): -1.244 0.132 -0.078 0.079 0.128 0.227 RESID 50 (E): 0.202 -0.037 -0.157 -0.177 1.175 -0.714 RESID 51 (L): -1.221 -0.027 -0.130 -0.391 0.964 -0.037 RESID 52 (N): -0.659 0.245 0.003 -0.759 -0.446 0.656 RESID 53 (Q): -1.966 0.063 0.360 0.337 -0.354 -0.347 RESID 54 (V): 0.322 -0.028 -0.471 -0.040 0.480 -0.413 RESID 55 (L): 2.312 -0.210 -0.176 0.551 -0.604 0.477 RESID 56 (Y): -0.853 -0.166 1.106 2.000 -0.622 0.633 RESID 57 (R): 2.648 0.212 0.401 0.592 -1.129 -0.250 RESID 58 (M): 1.157 -0.101 0.794 0.452 2.931 0.318 RESID 59 (K): 3.500 0.135 1.960 -0.209 0.968 0.997 RESID 60 (K): 5.313 0.066 -0.331 1.041 0.047 0.256 RESID 61 (E): -0.839 -0.066 -1.361 0.036 0.187 -0.087 RESID 62 (L): -0.505 0.157 -0.316 0.563 -1.585 0.715 RESID 63 (K): -2.404 0.015 1.477 -0.568 2.845 0.107 RESID 64 (V): -6.178 -0.112 -0.607 -1.257 0.671 -0.342 RESID 65 (S): -1.442 -0.114 -0.734 0.172 -0.446 0.620 RESID 66 (L): 0.927 -0.084 0.735 -0.336 0.569 -0.280 RESID 67 (T): 0.497 -0.360 -0.198 0.981 -1.897 0.047 RESID 68 (S): 1.306 -0.417 ----- 1.672 -2.244 0.594 RESID 69 (P): ----- -0.139 1.697 1.879 -0.441 ----- RESID 70 (A): 3.120 0.136 -1.317 -0.180 0.787 0.452 RESID 71 (T): 2.199 -0.224 -0.998 1.448 -0.335 0.108 RESID 72 (W): -0.512 -0.071 -0.247 0.462 0.874 -0.423 RESID 73 (C): -0.618 0.257 -0.882 -1.189 0.734 0.299 RESID 74 (L): 0.073 -0.071 -0.440 0.535 1.475 -0.375 RESID 75 (G): -2.748 ----- -1.359 -0.701 ----- -0.418 RESID 76 (G): -0.319 ----- -0.267 1.770 ----- 0.508 RESID 77 (T): -3.068 -0.027 -0.151 -1.198 2.197 -0.025 RESID 78 (D): -0.411 0.335 ----- -3.394 0.600 0.385 RESID 79 (P): ----- 0.180 -0.781 -1.200 0.607 ----- DATA CS_STAT_INFO N RMS: 2.194 ppm Count: 64 Average Difference: 0.418 +/- 2.170 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 65 Average Difference: 0.004 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 65 Average Difference: 0.053 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 70 Average Difference: -0.215 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 65 Average Difference: -0.396 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 64 Average Difference: -0.131 +/- 0.425 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.904 -0.244 RESID 10 (H): C 175.000 175.000 172.993 2.007 RESID 10 (H): CA 56.300 56.300 55.639 0.661 RESID 10 (H): CB 30.200 30.200 30.414 -0.214 RESID 11 (M): N 121.500 121.500 123.265 -1.765 RESID 11 (M): HA 4.400 4.400 4.868 -0.468 RESID 11 (M): C 175.500 175.500 174.503 0.997 RESID 11 (M): CA 55.600 55.600 55.070 0.530 RESID 11 (M): CB 33.100 33.100 34.327 -1.227 RESID 11 (M): H 8.220 8.220 8.086 0.134 RESID 12 (A): N 125.100 125.100 127.642 -2.542 RESID 12 (A): HA 4.280 4.280 3.985 0.295 RESID 12 (A): C 177.000 177.000 175.765 1.235 RESID 12 (A): CA 52.400 52.400 52.455 -0.054 RESID 12 (A): CB 19.400 19.400 18.860 0.540 RESID 12 (A): H 8.320 8.320 8.291 0.029 RESID 13 (D): N 120.770 120.770 117.501 3.269 RESID 13 (D): HA 4.860 4.860 4.478 0.382 RESID 13 (D): CA 52.100 52.100 54.038 -1.938 RESID 13 (D): CB 41.600 41.600 40.390 1.210 RESID 13 (D): H 8.310 8.310 8.238 0.072 RESID 14 (P): HA 4.410 4.410 4.366 0.044 RESID 14 (P): C 178.000 178.000 177.598 0.402 RESID 14 (P): CA 64.000 64.000 63.692 0.308 RESID 14 (P): CB 32.100 32.100 32.208 -0.108 RESID 15 (G): N 108.300 108.300 106.888 1.412 RESID 15 (G): C 174.900 174.900 175.532 -0.632 RESID 15 (G): CA 45.500 45.500 45.598 -0.098 RESID 15 (G): H 8.520 8.520 8.509 0.011 RESID 16 (R): N 121.700 121.700 120.404 1.296 RESID 16 (R): HA 4.210 4.210 4.010 0.200 RESID 16 (R): C 177.600 177.600 178.352 -0.752 RESID 16 (R): CA 58.000 58.000 59.332 -1.332 RESID 16 (R): CB 30.600 30.600 30.191 0.409 RESID 16 (R): H 8.050 8.050 8.665 -0.615 RESID 17 (E): N 119.900 119.900 119.350 0.550 RESID 17 (E): HA 4.040 4.040 4.185 -0.145 RESID 17 (E): C 178.100 178.100 178.818 -0.718 RESID 17 (E): CA 59.400 59.400 59.455 -0.054 RESID 17 (E): CB 29.500 29.500 29.136 0.364 RESID 17 (E): H 8.660 8.660 8.738 -0.078 RESID 18 (G): N 108.200 108.200 106.885 1.315 RESID 18 (G): C 175.900 175.900 176.496 -0.596 RESID 18 (G): CA 46.500 46.500 46.901 -0.402 RESID 18 (G): H 8.300 8.300 8.461 -0.161 RESID 19 (H): N 120.600 120.600 121.019 -0.419 RESID 19 (H): HA 4.490 4.490 4.503 -0.013 RESID 19 (H): C 177.400 177.400 177.465 -0.065 RESID 19 (H): CA 58.600 58.600 57.808 0.792 RESID 19 (H): CB 29.800 29.800 30.244 -0.444 RESID 19 (H): H 8.100 8.100 7.867 0.233 RESID 20 (L): N 121.100 121.100 122.500 -1.400 RESID 20 (L): HA 4.020 4.020 4.102 -0.082 RESID 20 (L): C 178.100 178.100 178.464 -0.364 RESID 20 (L): CA 58.200 58.200 57.926 0.274 RESID 20 (L): CB 41.500 41.500 41.434 0.066 RESID 20 (L): H 8.350 8.350 8.424 -0.074 RESID 21 (E): N 119.400 119.400 119.755 -0.355 RESID 21 (E): HA 3.790 3.790 3.856 -0.066 RESID 21 (E): C 177.600 177.600 178.937 -1.337 RESID 21 (E): CA 60.200 60.200 59.699 0.501 RESID 21 (E): CB 29.300 29.300 29.542 -0.242 RESID 21 (E): H 8.580 8.580 8.336 0.244 RESID 22 (Q): N 115.600 115.600 118.129 -2.529 RESID 22 (Q): HA 3.940 3.940 4.037 -0.097 RESID 22 (Q): C 178.900 178.900 179.080 -0.180 RESID 22 (Q): CA 59.100 59.100 58.695 0.405 RESID 22 (Q): CB 28.300 28.300 28.679 -0.379 RESID 22 (Q): H 7.610 7.610 7.819 -0.209 RESID 23 (R): N 120.800 120.800 119.952 0.848 RESID 23 (R): HA 4.120 4.120 4.114 0.006 RESID 23 (R): C 178.000 178.000 178.708 -0.708 RESID 23 (R): CA 58.300 58.300 58.218 0.082 RESID 23 (R): CB 29.400 29.400 29.790 -0.390 RESID 23 (R): H 8.000 8.000 7.902 0.098 RESID 24 (I): N 120.000 120.000 121.040 -1.040 RESID 24 (I): HA 3.240 3.240 3.654 -0.414 RESID 24 (I): C 177.800 177.800 178.070 -0.270 RESID 24 (I): CA 66.100 66.100 65.488 0.612 RESID 24 (I): CB 38.700 38.700 37.744 0.956 RESID 24 (I): H 8.740 8.740 7.919 0.821 RESID 25 (L): N 117.100 117.100 118.221 -1.121 RESID 25 (L): HA 3.830 3.830 3.896 -0.066 RESID 25 (L): C 180.300 180.300 179.032 1.268 RESID 25 (L): CA 58.500 58.500 57.660 0.841 RESID 25 (L): CB 41.300 41.300 41.127 0.173 RESID 25 (L): H 8.090 8.090 8.196 -0.106 RESID 26 (Q): N 122.700 122.700 119.771 2.929 RESID 26 (Q): HA 4.030 4.030 3.951 0.079 RESID 26 (Q): C 178.100 178.100 178.387 -0.287 RESID 26 (Q): CA 59.800 59.800 59.205 0.596 RESID 26 (Q): CB 28.100 28.100 28.740 -0.640 RESID 26 (Q): H 8.230 8.230 7.695 0.535 RESID 27 (V): N 120.700 120.700 120.245 0.455 RESID 27 (V): HA 3.680 3.680 3.648 0.032 RESID 27 (V): C 179.600 179.600 178.266 1.334 RESID 27 (V): CA 66.400 66.400 67.159 -0.759 RESID 27 (V): CB 31.700 31.700 31.509 0.192 RESID 27 (V): H 8.330 8.330 8.067 0.263 RESID 28 (L): N 117.500 117.500 119.796 -2.296 RESID 28 (L): HA 4.130 4.130 4.092 0.038 RESID 28 (L): C 180.500 180.500 179.646 0.854 RESID 28 (L): CA 58.200 58.200 57.664 0.536 RESID 28 (L): CB 41.800 41.800 41.459 0.341 RESID 28 (L): H 8.650 8.650 7.982 0.668 RESID 29 (T): N 118.000 118.000 114.820 3.180 RESID 29 (T): HA 3.960 3.960 4.006 -0.046 RESID 29 (T): C 176.500 176.500 176.220 0.280 RESID 29 (T): CA 67.000 67.000 66.040 0.960 RESID 29 (T): CB 68.800 68.800 68.526 0.274 RESID 29 (T): H 8.450 8.450 7.762 0.688 RESID 30 (E): N 121.400 121.400 119.352 2.048 RESID 30 (E): HA 3.980 3.980 4.177 -0.197 RESID 30 (E): C 178.300 178.300 178.421 -0.121 RESID 30 (E): CA 58.900 58.900 58.218 0.682 RESID 30 (E): CB 29.500 29.500 29.295 0.205 RESID 30 (E): H 8.290 8.290 8.148 0.142 RESID 31 (A): N 119.000 119.000 120.188 -1.188 RESID 31 (A): HA 4.160 4.160 4.212 -0.052 RESID 31 (A): C 180.300 180.300 178.551 1.749 RESID 31 (A): CA 54.800 54.800 53.131 1.669 RESID 31 (A): CB 20.000 20.000 19.373 0.626 RESID 31 (A): H 7.850 7.850 7.633 0.217 RESID 32 (G): N 102.900 102.900 105.964 -3.064 RESID 32 (G): C 172.700 172.700 174.204 -1.504 RESID 32 (G): CA 46.600 46.600 45.519 1.081 RESID 32 (G): H 7.560 7.560 7.892 -0.332 RESID 33 (S): N 112.300 112.300 114.919 -2.619 RESID 33 (S): HA 4.920 4.920 4.779 0.141 RESID 33 (S): CA 56.600 56.600 55.915 0.685 RESID 33 (S): CB 63.900 63.900 65.034 -1.134 RESID 33 (S): H 7.440 7.440 7.523 -0.083 RESID 34 (P): HA 4.720 4.720 4.516 0.204 RESID 34 (P): C 176.700 176.700 176.227 0.473 RESID 34 (P): CA 63.500 63.500 63.183 0.317 RESID 34 (P): CB 32.600 32.600 31.821 0.779 RESID 35 (V): N 125.100 125.100 125.050 0.050 RESID 35 (V): HA 4.310 4.310 4.313 -0.003 RESID 35 (V): C 175.300 175.300 175.764 -0.464 RESID 35 (V): CA 61.700 61.700 60.830 0.870 RESID 35 (V): CB 35.700 35.700 34.197 1.503 RESID 35 (V): H 9.670 9.670 8.603 1.067 RESID 36 (K): N 125.900 125.900 125.967 -0.067 RESID 36 (K): HA 4.830 4.830 4.179 0.651 RESID 36 (K): C 179.100 179.100 177.325 1.775 RESID 36 (K): CA 56.600 56.600 56.831 -0.231 RESID 36 (K): CB 33.400 33.400 32.883 0.517 RESID 36 (K): H 8.850 8.850 8.716 0.134 RESID 37 (L): N 124.400 124.400 125.274 -0.874 RESID 37 (L): HA 4.130 4.130 4.086 0.044 RESID 37 (L): C 177.900 177.900 178.019 -0.119 RESID 37 (L): CA 58.700 58.700 58.207 0.493 RESID 37 (L): CB 42.400 42.400 41.726 0.674 RESID 37 (L): H 9.150 9.150 8.415 0.735 RESID 38 (A): N 117.400 117.400 119.029 -1.629 RESID 38 (A): HA 4.040 4.040 3.849 0.191 RESID 38 (A): C 180.300 180.300 179.720 0.580 RESID 38 (A): CA 55.700 55.700 55.258 0.442 RESID 38 (A): CB 18.700 18.700 17.953 0.747 RESID 38 (A): H 8.850 8.850 8.373 0.477 RESID 39 (Q): N 117.200 117.200 117.708 -0.508 RESID 39 (Q): HA 4.260 4.260 4.177 0.083 RESID 39 (Q): C 178.200 178.200 178.144 0.056 RESID 39 (Q): CA 58.200 58.200 58.060 0.140 RESID 39 (Q): CB 28.200 28.200 28.863 -0.663 RESID 39 (Q): H 7.360 7.360 7.563 -0.203 RESID 40 (L): N 120.800 120.800 121.041 -0.241 RESID 40 (L): HA 3.980 3.980 3.971 0.009 RESID 40 (L): C 178.600 178.600 179.161 -0.561 RESID 40 (L): CA 58.900 58.900 57.928 0.972 RESID 40 (L): CB 42.200 42.200 41.764 0.436 RESID 40 (L): H 7.770 7.770 8.010 -0.240 RESID 41 (V): N 120.700 120.700 118.967 1.733 RESID 41 (V): HA 3.800 3.800 3.674 0.126 RESID 41 (V): C 178.800 178.800 178.143 0.657 RESID 41 (V): CA 66.100 66.100 66.470 -0.370 RESID 41 (V): CB 32.500 32.500 31.610 0.890 RESID 41 (V): H 8.600 8.600 8.158 0.442 RESID 42 (K): N 118.200 118.200 116.818 1.382 RESID 42 (K): HA 4.070 4.070 4.110 -0.040 RESID 42 (K): C 179.400 179.400 178.506 0.894 RESID 42 (K): CA 59.300 59.300 58.579 0.721 RESID 42 (K): CB 33.000 33.000 32.137 0.863 RESID 42 (K): H 7.030 7.030 7.399 -0.369 RESID 43 (E): N 116.100 116.100 119.357 -3.257 RESID 43 (E): HA 4.270 4.270 4.183 0.087 RESID 43 (E): C 179.200 179.200 178.474 0.726 RESID 43 (E): CA 58.800 58.800 58.772 0.028 RESID 43 (E): CB 31.200 31.200 29.807 1.393 RESID 43 (E): H 8.530 8.530 8.221 0.309 RESID 44 (C): N 113.600 113.600 117.546 -3.946 RESID 44 (C): HA 4.270 4.270 4.268 0.002 RESID 44 (C): C 173.500 173.500 174.966 -1.466 RESID 44 (C): CA 60.200 60.200 60.505 -0.305 RESID 44 (C): CB 28.100 28.100 28.012 0.089 RESID 44 (C): H 8.740 8.740 7.957 0.783 RESID 45 (Q): N 114.900 114.900 115.353 -0.453 RESID 45 (Q): HA 3.890 3.890 4.013 -0.123 RESID 45 (Q): C 173.500 173.500 174.709 -1.209 RESID 45 (Q): CA 56.500 56.500 57.165 -0.665 RESID 45 (Q): CB 26.300 26.300 25.279 1.021 RESID 45 (Q): H 7.630 7.630 7.704 -0.074 RESID 46 (A): N 120.400 120.400 121.654 -1.254 RESID 46 (A): HA 4.890 4.890 4.844 0.046 RESID 46 (A): CA 49.100 49.100 49.711 -0.611 RESID 46 (A): CB 21.900 21.900 20.305 1.595 RESID 46 (A): H 7.300 7.300 7.515 -0.215 RESID 47 (P): HA 4.560 4.560 4.482 0.078 RESID 47 (P): C 177.600 177.600 177.750 -0.150 RESID 47 (P): CA 61.900 61.900 62.739 -0.839 RESID 47 (P): CB 33.000 33.000 32.404 0.597 RESID 48 (K): N 121.800 121.800 126.531 -4.731 RESID 48 (K): HA 3.680 3.680 3.763 -0.083 RESID 48 (K): C 177.400 177.400 178.534 -1.134 RESID 48 (K): CA 61.000 61.000 60.554 0.446 RESID 48 (K): CB 32.900 32.900 32.592 0.308 RESID 48 (K): H 8.760 8.760 8.867 -0.107 RESID 49 (R): N 116.400 116.400 118.111 -1.711 RESID 49 (R): HA 4.140 4.140 4.049 0.091 RESID 49 (R): C 178.700 178.700 178.466 0.234 RESID 49 (R): CA 59.700 59.700 59.090 0.610 RESID 49 (R): CB 29.900 29.900 29.364 0.536 RESID 49 (R): H 8.730 8.730 8.517 0.213 RESID 50 (E): N 119.200 119.200 119.383 -0.183 RESID 50 (E): HA 4.060 4.060 4.098 -0.038 RESID 50 (E): C 178.800 178.800 178.964 -0.164 RESID 50 (E): CA 59.100 59.100 59.121 -0.021 RESID 50 (E): CB 30.300 30.300 29.369 0.931 RESID 50 (E): H 7.080 7.080 7.715 -0.635 RESID 51 (L): N 118.900 118.900 119.806 -0.906 RESID 51 (L): HA 3.740 3.740 3.780 -0.040 RESID 51 (L): C 178.400 178.400 178.911 -0.511 RESID 51 (L): CA 58.200 58.200 58.329 -0.129 RESID 51 (L): CB 42.300 42.300 41.632 0.668 RESID 51 (L): H 8.090 8.090 7.826 0.264 RESID 52 (N): N 116.000 116.000 117.195 -1.195 RESID 52 (N): HA 4.550 4.550 4.065 0.485 RESID 52 (N): C 177.600 177.600 177.555 0.045 RESID 52 (N): CA 56.000 56.000 56.771 -0.771 RESID 52 (N): CB 38.100 38.100 38.079 0.021 RESID 52 (N): H 8.760 8.760 8.235 0.525 RESID 53 (Q): N 117.500 117.500 119.175 -1.675 RESID 53 (Q): HA 4.090 4.090 4.226 -0.136 RESID 53 (Q): C 179.000 179.000 178.408 0.592 RESID 53 (Q): CA 59.400 59.400 58.641 0.759 RESID 53 (Q): CB 28.500 28.500 28.468 0.032 RESID 53 (Q): H 7.410 7.410 7.529 -0.119 RESID 54 (V): N 120.100 120.100 120.327 -0.227 RESID 54 (V): HA 3.660 3.660 3.640 0.020 RESID 54 (V): C 177.700 177.700 177.751 -0.051 RESID 54 (V): CA 66.500 66.500 66.501 -0.001 RESID 54 (V): CB 32.000 32.000 31.479 0.521 RESID 54 (V): H 7.440 7.440 7.538 -0.098 RESID 55 (L): N 122.100 122.100 120.704 1.396 RESID 55 (L): HA 3.410 3.410 3.425 -0.015 RESID 55 (L): C 178.800 178.800 178.878 -0.078 RESID 55 (L): CA 58.400 58.400 58.132 0.268 RESID 55 (L): CB 40.400 40.400 40.685 -0.285 RESID 55 (L): H 8.810 8.810 8.144 0.666 RESID 56 (Y): N 115.000 115.000 115.494 -0.494 RESID 56 (Y): HA 4.150 4.150 4.305 -0.155 RESID 56 (Y): C 179.400 179.400 178.352 1.048 RESID 56 (Y): CA 63.500 63.500 61.438 2.062 RESID 56 (Y): CB 37.200 37.200 37.573 -0.373 RESID 56 (Y): H 8.290 8.290 7.668 0.622 RESID 57 (R): N 123.200 123.200 120.450 2.750 RESID 57 (R): HA 4.200 4.200 4.133 0.067 RESID 57 (R): C 178.600 178.600 178.631 -0.031 RESID 57 (R): CA 60.200 60.200 58.783 1.417 RESID 57 (R): CB 28.900 28.900 29.784 -0.884 RESID 57 (R): H 7.400 7.400 7.458 -0.058 RESID 58 (M): N 119.100 119.100 118.219 0.881 RESID 58 (M): HA 4.000 4.000 4.397 -0.397 RESID 58 (M): C 178.700 178.700 178.473 0.227 RESID 58 (M): CA 59.600 59.600 58.779 0.821 RESID 58 (M): CB 35.400 35.400 32.522 2.878 RESID 58 (M): H 8.710 8.710 8.311 0.399 RESID 59 (K): N 123.100 123.100 120.346 2.754 RESID 59 (K): HA 4.460 4.460 4.386 0.074 RESID 59 (K): C 180.900 180.900 179.937 0.963 RESID 59 (K): CA 59.200 59.200 59.331 -0.131 RESID 59 (K): CB 33.400 33.400 32.443 0.957 RESID 59 (K): H 8.870 8.870 8.128 0.742 RESID 60 (K): N 123.700 123.700 119.531 4.169 RESID 60 (K): HA 4.230 4.230 4.152 0.078 RESID 60 (K): C 178.200 178.200 178.255 -0.055 RESID 60 (K): CA 59.400 59.400 58.641 0.759 RESID 60 (K): CB 32.000 32.000 31.941 0.059 RESID 60 (K): H 7.690 7.690 7.767 -0.077 RESID 61 (E): N 116.100 116.100 115.585 0.515 RESID 61 (E): HA 4.220 4.220 4.346 -0.126 RESID 61 (E): C 175.100 175.100 175.860 -0.760 RESID 61 (E): CA 56.200 56.200 55.935 0.265 RESID 61 (E): CB 30.000 30.000 29.855 0.145 RESID 61 (E): H 7.560 7.560 7.733 -0.173 RESID 62 (L): N 114.000 114.000 116.002 -2.002 RESID 62 (L): HA 4.210 4.210 4.026 0.184 RESID 62 (L): C 176.500 176.500 177.145 -0.645 RESID 62 (L): CA 56.300 56.300 56.003 0.297 RESID 62 (L): CB 37.900 37.900 38.669 -0.769 RESID 62 (L): H 7.980 7.980 7.796 0.184 RESID 63 (K): N 115.300 115.300 118.002 -2.702 RESID 63 (K): HA 4.260 4.260 4.102 0.158 RESID 63 (K): C 178.000 178.000 176.714 1.286 RESID 63 (K): CA 58.000 58.000 59.339 -1.339 RESID 63 (K): CB 36.200 36.200 33.290 2.910 RESID 63 (K): H 8.370 8.370 8.119 0.251 RESID 64 (V): N 107.100 107.100 112.790 -5.690 RESID 64 (V): HA 5.170 5.170 5.335 -0.165 RESID 64 (V): C 174.300 174.300 175.096 -0.796 RESID 64 (V): CA 58.400 58.400 59.726 -1.326 RESID 64 (V): CB 36.500 36.500 35.694 0.806 RESID 64 (V): H 7.050 7.050 7.304 -0.254 RESID 65 (S): N 114.600 114.600 116.975 -2.375 RESID 65 (S): HA 4.740 4.740 4.879 -0.139 RESID 65 (S): C 171.400 171.400 172.238 -0.838 RESID 65 (S): CA 57.500 57.500 57.258 0.242 RESID 65 (S): CB 66.300 66.300 66.555 -0.255 RESID 65 (S): H 9.120 9.120 8.856 0.264 RESID 66 (L): N 125.800 125.800 125.226 0.574 RESID 66 (L): HA 4.270 4.270 4.334 -0.064 RESID 66 (L): C 177.600 177.600 177.035 0.565 RESID 66 (L): CA 53.400 53.400 53.577 -0.177 RESID 66 (L): CB 43.200 43.200 42.510 0.690 RESID 66 (L): H 8.160 8.160 8.494 -0.334 RESID 67 (T): N 119.200 119.200 119.685 -0.485 RESID 67 (T): HA 4.080 4.080 4.396 -0.316 RESID 67 (T): C 174.700 174.700 175.121 -0.421 RESID 67 (T): CA 63.400 63.400 63.172 0.228 RESID 67 (T): CB 68.200 68.200 69.771 -1.571 RESID 67 (T): H 8.220 8.220 8.576 -0.356 RESID 68 (S): N 118.100 118.100 116.779 1.321 RESID 68 (S): HA 4.480 4.480 4.866 -0.386 RESID 68 (S): CA 57.600 57.600 55.859 1.741 RESID 68 (S): CB 62.000 62.000 63.812 -1.812 RESID 68 (S): H 8.060 8.060 7.531 0.529 RESID 69 (P): HA 4.090 4.090 4.123 -0.033 RESID 69 (P): C 177.700 177.700 176.457 1.243 RESID 69 (P): CA 66.100 66.100 65.653 0.447 RESID 69 (P): CB 30.900 30.900 31.877 -0.977 RESID 70 (A): N 126.100 126.100 113.894 12.206 RESID 70 (A): HA 4.080 4.080 4.370 -0.290 RESID 70 (A): C 174.500 174.500 176.271 -1.771 RESID 70 (A): CA 53.100 53.100 51.627 1.473 RESID 70 (A): CB 18.800 18.800 20.203 -1.403 RESID 70 (A): H 8.920 8.920 7.927 0.993 RESID 71 (T): N 115.800 115.800 118.156 -2.356 RESID 71 (T): HA 4.770 4.770 4.423 0.347 RESID 71 (T): C 171.600 171.600 173.182 -1.582 RESID 71 (T): CA 63.400 63.400 64.114 -0.714 RESID 71 (T): CB 70.000 70.000 68.975 1.026 RESID 71 (T): H 7.740 7.740 7.442 0.298 RESID 72 (W): N 126.400 126.400 127.402 -1.002 RESID 72 (W): HA 5.400 5.400 5.472 -0.072 RESID 72 (W): C 175.000 175.000 175.359 -0.359 RESID 72 (W): CA 56.200 56.200 56.337 -0.137 RESID 72 (W): CB 33.500 33.500 33.393 0.107 RESID 72 (W): H 8.750 8.750 8.873 -0.123 RESID 73 (C): N 117.700 117.700 116.231 1.469 RESID 73 (C): HA 5.040 5.040 4.784 0.256 RESID 73 (C): C 173.000 173.000 172.887 0.113 RESID 73 (C): CA 56.300 56.300 56.720 -0.420 RESID 73 (C): CB 32.100 32.100 31.140 0.960 RESID 73 (C): H 9.440 9.440 9.161 0.279 RESID 74 (L): N 124.100 124.100 125.701 -1.601 RESID 74 (L): HA 4.220 4.220 4.687 -0.467 RESID 74 (L): C 177.200 177.200 177.358 -0.158 RESID 74 (L): CA 56.600 56.600 55.048 1.552 RESID 74 (L): CB 43.200 43.200 42.187 1.013 RESID 74 (L): H 8.380 8.380 8.661 -0.281 RESID 75 (G): N 112.300 112.300 116.162 -3.862 RESID 75 (G): C 173.100 173.100 174.304 -1.204 RESID 75 (G): CA 44.600 44.600 45.766 -1.166 RESID 75 (G): H 7.930 7.930 8.459 -0.529 RESID 76 (G): N 108.300 108.300 108.260 0.040 RESID 76 (G): C 173.900 173.900 173.358 0.542 RESID 76 (G): CA 45.200 45.200 44.899 0.301 RESID 76 (G): H 8.130 8.130 7.439 0.691 RESID 77 (T): N 113.400 113.400 116.748 -3.348 RESID 77 (T): HA 4.370 4.370 4.133 0.237 RESID 77 (T): C 173.800 173.800 174.155 -0.355 RESID 77 (T): CA 61.500 61.500 62.896 -1.396 RESID 77 (T): CB 70.400 70.400 69.263 1.137 RESID 77 (T): H 8.020 8.020 8.008 0.012 RESID 78 (D): N 124.600 124.600 127.835 -3.235 RESID 78 (D): HA 4.870 4.870 4.827 0.043 RESID 78 (D): CA 52.800 52.800 51.533 1.267 RESID 78 (D): CB 40.900 40.900 42.043 -1.143 RESID 78 (D): H 8.440 8.440 8.584 -0.144 RESID 79 (P): HA 4.440 4.440 4.670 -0.230 RESID 79 (P): C 176.100 176.100 176.660 -0.560 RESID 79 (P): CA 63.400 63.400 62.410 0.990 RESID 79 (P): CB 32.200 32.200 32.421 -0.221 N HA C CA CB H RESID 11 (M): -1.765 -0.468 0.997 0.530 -1.227 0.134 RESID 12 (A): -2.542 0.295 1.235 -0.054 0.540 0.029 RESID 13 (D): 3.269 0.382 ----- -1.938 1.210 0.072 RESID 14 (P): ----- 0.044 0.402 0.308 -0.108 ----- RESID 15 (G): 1.412 ----- -0.632 -0.098 ----- 0.011 RESID 16 (R): 1.296 0.200 -0.752 -1.332 0.409 -0.615 RESID 17 (E): 0.550 -0.145 -0.718 -0.054 0.364 -0.078 RESID 18 (G): 1.315 ----- -0.596 -0.402 ----- -0.161 RESID 19 (H): -0.419 -0.013 -0.065 0.792 -0.444 0.233 RESID 20 (L): -1.400 -0.082 -0.364 0.274 0.066 -0.074 RESID 21 (E): -0.355 -0.066 -1.337 0.501 -0.242 0.244 RESID 22 (Q): -2.529 -0.097 -0.180 0.405 -0.379 -0.209 RESID 23 (R): 0.848 0.006 -0.708 0.082 -0.390 0.098 RESID 24 (I): -1.040 -0.414 -0.270 0.612 0.956 0.821 RESID 25 (L): -1.121 -0.066 1.268 0.841 0.173 -0.106 RESID 26 (Q): 2.929 0.079 -0.287 0.596 -0.640 0.535 RESID 27 (V): 0.455 0.032 1.334 -0.759 0.192 0.263 RESID 28 (L): -2.296 0.038 0.854 0.536 0.341 0.668 RESID 29 (T): 3.180 -0.046 0.280 0.960 0.274 0.688 RESID 30 (E): 2.048 -0.197 -0.121 0.682 0.205 0.142 RESID 31 (A): -1.188 -0.052 1.749 1.669 0.626 0.217 RESID 32 (G): -3.064 ----- -1.504 1.081 ----- -0.332 RESID 33 (S): -2.619 0.141 ----- 0.685 -1.134 -0.083 RESID 34 (P): ----- 0.204 0.473 0.317 0.779 ----- RESID 35 (V): 0.050 -0.003 -0.464 0.870 1.503 1.067 RESID 36 (K): -0.067 0.651 1.775 -0.231 0.517 0.134 RESID 37 (L): -0.874 0.044 -0.119 0.493 0.674 0.735 RESID 38 (A): -1.629 0.191 0.580 0.442 0.747 0.477 RESID 39 (Q): -0.508 0.083 0.056 0.140 -0.663 -0.203 RESID 40 (L): -0.241 0.009 -0.561 0.972 0.436 -0.240 RESID 41 (V): 1.733 0.126 0.657 -0.370 0.890 0.442 RESID 42 (K): 1.382 -0.040 0.894 0.721 0.863 -0.369 RESID 43 (E): -3.257 0.087 0.726 0.028 1.393 0.309 RESID 44 (C): -3.946 0.002 -1.466 -0.305 0.089 0.783 RESID 45 (Q): -0.453 -0.123 -1.209 -0.665 1.021 -0.074 RESID 46 (A): -1.254 0.046 ----- -0.611 1.595 -0.215 RESID 47 (P): ----- 0.078 -0.150 -0.839 0.597 ----- RESID 48 (K): -4.731 -0.083 -1.134 0.446 0.308 -0.107 RESID 49 (R): -1.711 0.091 0.234 0.610 0.536 0.213 RESID 50 (E): -0.183 -0.038 -0.164 -0.021 0.931 -0.635 RESID 51 (L): -0.906 -0.040 -0.511 -0.129 0.668 0.264 RESID 52 (N): -1.195 0.485 0.045 -0.771 0.021 0.525 RESID 53 (Q): -1.675 -0.136 0.592 0.759 0.032 -0.119 RESID 54 (V): -0.227 0.020 -0.051 -0.001 0.521 -0.098 RESID 55 (L): 1.396 -0.015 -0.078 0.268 -0.285 0.666 RESID 56 (Y): -0.494 -0.155 1.048 2.062 -0.373 0.622 RESID 57 (R): 2.750 0.067 -0.031 1.417 -0.884 -0.058 RESID 58 (M): 0.881 -0.397 0.227 0.821 2.878 0.399 RESID 59 (K): 2.754 0.074 0.963 -0.131 0.957 0.742 RESID 60 (K): 4.169 0.078 -0.055 0.759 0.059 -0.077 RESID 61 (E): 0.515 -0.126 -0.760 0.265 0.145 -0.173 RESID 62 (L): -2.002 0.184 -0.645 0.297 -0.769 0.184 RESID 63 (K): -2.702 0.158 1.286 -1.339 2.910 0.251 RESID 64 (V): -5.690 -0.165 -0.796 -1.326 0.806 -0.254 RESID 65 (S): -2.375 -0.139 -0.838 0.242 -0.255 0.264 RESID 66 (L): 0.574 -0.064 0.565 -0.177 0.690 -0.334 RESID 67 (T): -0.485 -0.316 -0.421 0.228 -1.571 -0.356 RESID 68 (S): 1.321 -0.386 ----- 1.741 -1.812 0.529 RESID 69 (P): ----- -0.033 1.243 0.447 -0.977 ----- RESID 70 (A): 12.206 -0.290 -1.771 1.473 -1.403 0.993 RESID 71 (T): -2.356 0.347 -1.582 -0.714 1.026 0.298 RESID 72 (W): -1.002 -0.072 -0.359 -0.137 0.107 -0.123 RESID 73 (C): 1.469 0.256 0.113 -0.420 0.960 0.279 RESID 74 (L): -1.601 -0.467 -0.158 1.552 1.013 -0.281 RESID 75 (G): -3.862 ----- -1.204 -1.166 ----- -0.529 RESID 76 (G): 0.040 ----- 0.542 0.301 ----- 0.691 RESID 77 (T): -3.348 0.237 -0.355 -1.396 1.137 0.012 RESID 78 (D): -3.235 0.043 ----- 1.267 -1.143 -0.144 RESID 79 (P): ----- -0.230 -0.560 0.990 -0.221 ----- DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 64 Average Difference: 0.372 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 65 Average Difference: 0.007 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 65 Average Difference: 0.013 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 70 Average Difference: -0.225 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 65 Average Difference: -0.262 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 64 Average Difference: -0.140 +/- 0.394 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.854 -0.194 RESID 10 (H): C 175.000 175.000 175.721 -0.721 RESID 10 (H): CA 56.300 56.300 57.038 -0.738 RESID 10 (H): CB 30.200 30.200 29.124 1.076 RESID 11 (M): N 121.500 121.500 118.176 3.324 RESID 11 (M): HA 4.400 4.400 4.300 0.100 RESID 11 (M): C 175.500 175.500 175.876 -0.376 RESID 11 (M): CA 55.600 55.600 56.258 -0.658 RESID 11 (M): CB 33.100 33.100 33.003 0.097 RESID 11 (M): H 8.220 8.220 7.440 0.780 RESID 12 (A): N 125.100 125.100 122.395 2.705 RESID 12 (A): HA 4.280 4.280 4.499 -0.219 RESID 12 (A): C 177.000 177.000 175.409 1.591 RESID 12 (A): CA 52.400 52.400 52.561 -0.161 RESID 12 (A): CB 19.400 19.400 20.051 -0.651 RESID 12 (A): H 8.320 8.320 7.372 0.948 RESID 13 (D): N 120.770 120.770 122.341 -1.571 RESID 13 (D): HA 4.860 4.860 4.838 0.022 RESID 13 (D): CA 52.100 52.100 52.324 -0.224 RESID 13 (D): CB 41.600 41.600 40.853 0.747 RESID 13 (D): H 8.310 8.310 8.012 0.298 RESID 14 (P): HA 4.410 4.410 4.483 -0.073 RESID 14 (P): C 178.000 178.000 177.251 0.749 RESID 14 (P): CA 64.000 64.000 62.783 1.217 RESID 14 (P): CB 32.100 32.100 31.994 0.106 RESID 15 (G): N 108.300 108.300 110.261 -1.961 RESID 15 (G): C 174.900 174.900 174.899 0.001 RESID 15 (G): CA 45.500 45.500 44.852 0.648 RESID 15 (G): H 8.520 8.520 7.898 0.622 RESID 16 (R): N 121.700 121.700 121.966 -0.266 RESID 16 (R): HA 4.210 4.210 4.139 0.071 RESID 16 (R): C 177.600 177.600 177.599 0.001 RESID 16 (R): CA 58.000 58.000 57.556 0.444 RESID 16 (R): CB 30.600 30.600 30.280 0.320 RESID 16 (R): H 8.050 8.050 8.617 -0.567 RESID 17 (E): N 119.900 119.900 120.322 -0.422 RESID 17 (E): HA 4.040 4.040 3.994 0.046 RESID 17 (E): C 178.100 178.100 178.539 -0.439 RESID 17 (E): CA 59.400 59.400 59.330 0.070 RESID 17 (E): CB 29.500 29.500 29.163 0.337 RESID 17 (E): H 8.660 8.660 7.830 0.830 RESID 18 (G): N 108.200 108.200 105.321 2.879 RESID 18 (G): C 175.900 175.900 176.245 -0.345 RESID 18 (G): CA 46.500 46.500 46.862 -0.362 RESID 18 (G): H 8.300 8.300 8.594 -0.294 RESID 19 (H): N 120.600 120.600 122.633 -2.033 RESID 19 (H): HA 4.490 4.490 4.492 -0.002 RESID 19 (H): C 177.400 177.400 177.063 0.337 RESID 19 (H): CA 58.600 58.600 58.930 -0.330 RESID 19 (H): CB 29.800 29.800 30.169 -0.369 RESID 19 (H): H 8.100 8.100 7.715 0.385 RESID 20 (L): N 121.100 121.100 121.700 -0.600 RESID 20 (L): HA 4.020 4.020 3.977 0.043 RESID 20 (L): C 178.100 178.100 178.426 -0.326 RESID 20 (L): CA 58.200 58.200 58.089 0.111 RESID 20 (L): CB 41.500 41.500 41.388 0.112 RESID 20 (L): H 8.350 8.350 8.653 -0.303 RESID 21 (E): N 119.400 119.400 119.480 -0.080 RESID 21 (E): HA 3.790 3.790 3.864 -0.074 RESID 21 (E): C 177.600 177.600 178.622 -1.022 RESID 21 (E): CA 60.200 60.200 59.409 0.791 RESID 21 (E): CB 29.300 29.300 29.481 -0.181 RESID 21 (E): H 8.580 8.580 8.440 0.140 RESID 22 (Q): N 115.600 115.600 119.022 -3.422 RESID 22 (Q): HA 3.940 3.940 4.001 -0.061 RESID 22 (Q): C 178.900 178.900 178.640 0.260 RESID 22 (Q): CA 59.100 59.100 58.432 0.668 RESID 22 (Q): CB 28.300 28.300 28.209 0.091 RESID 22 (Q): H 7.610 7.610 7.607 0.003 RESID 23 (R): N 120.800 120.800 119.385 1.415 RESID 23 (R): HA 4.120 4.120 3.932 0.188 RESID 23 (R): C 178.000 178.000 178.608 -0.608 RESID 23 (R): CA 58.300 58.300 58.583 -0.283 RESID 23 (R): CB 29.400 29.400 29.737 -0.337 RESID 23 (R): H 8.000 8.000 7.787 0.213 RESID 24 (I): N 120.000 120.000 120.653 -0.653 RESID 24 (I): HA 3.240 3.240 3.681 -0.441 RESID 24 (I): C 177.800 177.800 178.567 -0.767 RESID 24 (I): CA 66.100 66.100 65.251 0.848 RESID 24 (I): CB 38.700 38.700 37.714 0.986 RESID 24 (I): H 8.740 8.740 7.678 1.062 RESID 25 (L): N 117.100 117.100 118.894 -1.794 RESID 25 (L): HA 3.830 3.830 3.849 -0.019 RESID 25 (L): C 180.300 180.300 179.261 1.039 RESID 25 (L): CA 58.500 58.500 58.030 0.470 RESID 25 (L): CB 41.300 41.300 41.384 -0.084 RESID 25 (L): H 8.090 8.090 7.948 0.142 RESID 26 (Q): N 122.700 122.700 118.586 4.114 RESID 26 (Q): HA 4.030 4.030 4.014 0.016 RESID 26 (Q): C 178.100 178.100 178.457 -0.357 RESID 26 (Q): CA 59.800 59.800 58.572 1.228 RESID 26 (Q): CB 28.100 28.100 28.130 -0.030 RESID 26 (Q): H 8.230 8.230 7.686 0.544 RESID 27 (V): N 120.700 120.700 120.355 0.345 RESID 27 (V): HA 3.680 3.680 3.734 -0.054 RESID 27 (V): C 179.600 179.600 178.448 1.152 RESID 27 (V): CA 66.400 66.400 66.533 -0.133 RESID 27 (V): CB 31.700 31.700 31.234 0.466 RESID 27 (V): H 8.330 8.330 8.280 0.050 RESID 28 (L): N 117.500 117.500 119.117 -1.617 RESID 28 (L): HA 4.130 4.130 4.112 0.018 RESID 28 (L): C 180.500 180.500 179.588 0.912 RESID 28 (L): CA 58.200 58.200 57.554 0.646 RESID 28 (L): CB 41.800 41.800 41.466 0.334 RESID 28 (L): H 8.650 8.650 7.855 0.795 RESID 29 (T): N 118.000 118.000 114.985 3.015 RESID 29 (T): HA 3.960 3.960 4.027 -0.067 RESID 29 (T): C 176.500 176.500 176.468 0.032 RESID 29 (T): CA 67.000 67.000 66.399 0.601 RESID 29 (T): CB 68.800 68.800 68.705 0.095 RESID 29 (T): H 8.450 8.450 7.879 0.571 RESID 30 (E): N 121.400 121.400 120.085 1.315 RESID 30 (E): HA 3.980 3.980 4.158 -0.178 RESID 30 (E): C 178.300 178.300 178.240 0.060 RESID 30 (E): CA 58.900 58.900 58.244 0.656 RESID 30 (E): CB 29.500 29.500 29.654 -0.154 RESID 30 (E): H 8.290 8.290 7.893 0.397 RESID 31 (A): N 119.000 119.000 120.370 -1.370 RESID 31 (A): HA 4.160 4.160 4.225 -0.065 RESID 31 (A): C 180.300 180.300 178.552 1.748 RESID 31 (A): CA 54.800 54.800 53.023 1.777 RESID 31 (A): CB 20.000 20.000 19.155 0.845 RESID 31 (A): H 7.850 7.850 8.016 -0.166 RESID 32 (G): N 102.900 102.900 105.486 -2.586 RESID 32 (G): C 172.700 172.700 174.094 -1.394 RESID 32 (G): CA 46.600 46.600 45.807 0.793 RESID 32 (G): H 7.560 7.560 7.943 -0.383 RESID 33 (S): N 112.300 112.300 114.622 -2.322 RESID 33 (S): HA 4.920 4.920 4.693 0.227 RESID 33 (S): CA 56.600 56.600 56.254 0.346 RESID 33 (S): CB 63.900 63.900 65.471 -1.571 RESID 33 (S): H 7.440 7.440 7.481 -0.041 RESID 34 (P): HA 4.720 4.720 4.507 0.213 RESID 34 (P): C 176.700 176.700 176.073 0.627 RESID 34 (P): CA 63.500 63.500 63.008 0.492 RESID 34 (P): CB 32.600 32.600 31.804 0.796 RESID 35 (V): N 125.100 125.100 123.958 1.142 RESID 35 (V): HA 4.310 4.310 4.315 -0.005 RESID 35 (V): C 175.300 175.300 175.543 -0.243 RESID 35 (V): CA 61.700 61.700 60.869 0.831 RESID 35 (V): CB 35.700 35.700 34.155 1.545 RESID 35 (V): H 9.670 9.670 8.793 0.877 RESID 36 (K): N 125.900 125.900 124.858 1.042 RESID 36 (K): HA 4.830 4.830 4.441 0.389 RESID 36 (K): C 179.100 179.100 177.310 1.790 RESID 36 (K): CA 56.600 56.600 56.837 -0.238 RESID 36 (K): CB 33.400 33.400 33.294 0.106 RESID 36 (K): H 8.850 8.850 8.718 0.132 RESID 37 (L): N 124.400 124.400 123.846 0.554 RESID 37 (L): HA 4.130 4.130 4.155 -0.025 RESID 37 (L): C 177.900 177.900 178.073 -0.173 RESID 37 (L): CA 58.700 58.700 57.688 1.012 RESID 37 (L): CB 42.400 42.400 41.881 0.519 RESID 37 (L): H 9.150 9.150 8.664 0.486 RESID 38 (A): N 117.400 117.400 119.051 -1.651 RESID 38 (A): HA 4.040 4.040 3.897 0.143 RESID 38 (A): C 180.300 180.300 179.732 0.568 RESID 38 (A): CA 55.700 55.700 55.088 0.612 RESID 38 (A): CB 18.700 18.700 18.084 0.616 RESID 38 (A): H 8.850 8.850 8.438 0.412 RESID 39 (Q): N 117.200 117.200 117.922 -0.722 RESID 39 (Q): HA 4.260 4.260 4.205 0.055 RESID 39 (Q): C 178.200 178.200 177.944 0.256 RESID 39 (Q): CA 58.200 58.200 57.892 0.308 RESID 39 (Q): CB 28.200 28.200 29.025 -0.825 RESID 39 (Q): H 7.360 7.360 7.527 -0.167 RESID 40 (L): N 120.800 120.800 120.528 0.272 RESID 40 (L): HA 3.980 3.980 4.069 -0.089 RESID 40 (L): C 178.600 178.600 179.386 -0.786 RESID 40 (L): CA 58.900 58.900 57.593 1.307 RESID 40 (L): CB 42.200 42.200 41.600 0.600 RESID 40 (L): H 7.770 7.770 7.951 -0.181 RESID 41 (V): N 120.700 120.700 119.379 1.321 RESID 41 (V): HA 3.800 3.800 3.795 0.005 RESID 41 (V): C 178.800 178.800 178.077 0.723 RESID 41 (V): CA 66.100 66.100 66.626 -0.526 RESID 41 (V): CB 32.500 32.500 31.701 0.799 RESID 41 (V): H 8.600 8.600 7.646 0.954 RESID 42 (K): N 118.200 118.200 117.965 0.235 RESID 42 (K): HA 4.070 4.070 4.076 -0.006 RESID 42 (K): C 179.400 179.400 178.538 0.862 RESID 42 (K): CA 59.300 59.300 58.829 0.471 RESID 42 (K): CB 33.000 33.000 31.873 1.127 RESID 42 (K): H 7.030 7.030 7.582 -0.552 RESID 43 (E): N 116.100 116.100 119.102 -3.002 RESID 43 (E): HA 4.270 4.270 4.128 0.142 RESID 43 (E): C 179.200 179.200 178.614 0.586 RESID 43 (E): CA 58.800 58.800 58.399 0.401 RESID 43 (E): CB 31.200 31.200 29.645 1.555 RESID 43 (E): H 8.530 8.530 8.147 0.383 RESID 44 (C): N 113.600 113.600 115.716 -2.116 RESID 44 (C): HA 4.270 4.270 4.236 0.034 RESID 44 (C): C 173.500 173.500 174.149 -0.649 RESID 44 (C): CA 60.200 60.200 60.103 0.097 RESID 44 (C): CB 28.100 28.100 27.955 0.145 RESID 44 (C): H 8.740 8.740 7.579 1.161 RESID 45 (Q): N 114.900 114.900 114.628 0.272 RESID 45 (Q): HA 3.890 3.890 3.953 -0.063 RESID 45 (Q): C 173.500 173.500 173.853 -0.353 RESID 45 (Q): CA 56.500 56.500 56.446 0.054 RESID 45 (Q): CB 26.300 26.300 25.744 0.556 RESID 45 (Q): H 7.630 7.630 7.619 0.011 RESID 46 (A): N 120.400 120.400 119.334 1.066 RESID 46 (A): HA 4.890 4.890 4.846 0.044 RESID 46 (A): CA 49.100 49.100 49.682 -0.582 RESID 46 (A): CB 21.900 21.900 21.691 0.209 RESID 46 (A): H 7.300 7.300 7.653 -0.353 RESID 47 (P): HA 4.560 4.560 4.479 0.081 RESID 47 (P): C 177.600 177.600 177.638 -0.038 RESID 47 (P): CA 61.900 61.900 62.417 -0.517 RESID 47 (P): CB 33.000 33.000 32.385 0.615 RESID 48 (K): N 121.800 121.800 124.576 -2.776 RESID 48 (K): HA 3.680 3.680 3.865 -0.185 RESID 48 (K): C 177.400 177.400 178.587 -1.187 RESID 48 (K): CA 61.000 61.000 60.198 0.802 RESID 48 (K): CB 32.900 32.900 32.510 0.390 RESID 48 (K): H 8.760 8.760 8.598 0.162 RESID 49 (R): N 116.400 116.400 117.994 -1.594 RESID 49 (R): HA 4.140 4.140 4.001 0.139 RESID 49 (R): C 178.700 178.700 178.591 0.109 RESID 49 (R): CA 59.700 59.700 59.632 0.068 RESID 49 (R): CB 29.900 29.900 29.785 0.115 RESID 49 (R): H 8.730 8.730 8.500 0.230 RESID 50 (E): N 119.200 119.200 118.769 0.431 RESID 50 (E): HA 4.060 4.060 4.068 -0.008 RESID 50 (E): C 178.800 178.800 178.957 -0.157 RESID 50 (E): CA 59.100 59.100 59.399 -0.299 RESID 50 (E): CB 30.300 30.300 29.269 1.031 RESID 50 (E): H 7.080 7.080 7.635 -0.555 RESID 51 (L): N 118.900 118.900 120.172 -1.272 RESID 51 (L): HA 3.740 3.740 3.720 0.020 RESID 51 (L): C 178.400 178.400 178.788 -0.388 RESID 51 (L): CA 58.200 58.200 58.549 -0.349 RESID 51 (L): CB 42.300 42.300 41.455 0.846 RESID 51 (L): H 8.090 8.090 7.836 0.254 RESID 52 (N): N 116.000 116.000 117.055 -1.055 RESID 52 (N): HA 4.550 4.550 4.082 0.468 RESID 52 (N): C 177.600 177.600 177.889 -0.289 RESID 52 (N): CA 56.000 56.000 56.191 -0.191 RESID 52 (N): CB 38.100 38.100 37.769 0.331 RESID 52 (N): H 8.760 8.760 8.232 0.528 RESID 53 (Q): N 117.500 117.500 119.220 -1.720 RESID 53 (Q): HA 4.090 4.090 4.171 -0.081 RESID 53 (Q): C 179.000 179.000 178.733 0.267 RESID 53 (Q): CA 59.400 59.400 58.716 0.684 RESID 53 (Q): CB 28.500 28.500 28.832 -0.332 RESID 53 (Q): H 7.410 7.410 7.562 -0.152 RESID 54 (V): N 120.100 120.100 120.224 -0.124 RESID 54 (V): HA 3.660 3.660 3.710 -0.050 RESID 54 (V): C 177.700 177.700 177.427 0.273 RESID 54 (V): CA 66.500 66.500 66.163 0.337 RESID 54 (V): CB 32.000 32.000 31.485 0.515 RESID 54 (V): H 7.440 7.440 7.530 -0.090 RESID 55 (L): N 122.100 122.100 120.555 1.545 RESID 55 (L): HA 3.410 3.410 3.543 -0.133 RESID 55 (L): C 178.800 178.800 178.988 -0.188 RESID 55 (L): CA 58.400 58.400 57.734 0.666 RESID 55 (L): CB 40.400 40.400 40.522 -0.122 RESID 55 (L): H 8.810 8.810 7.954 0.856 RESID 56 (Y): N 115.000 115.000 115.921 -0.921 RESID 56 (Y): HA 4.150 4.150 4.338 -0.188 RESID 56 (Y): C 179.400 179.400 177.817 1.583 RESID 56 (Y): CA 63.500 63.500 61.463 2.037 RESID 56 (Y): CB 37.200 37.200 37.595 -0.395 RESID 56 (Y): H 8.290 8.290 8.059 0.231 RESID 57 (R): N 123.200 123.200 120.748 2.452 RESID 57 (R): HA 4.200 4.200 4.085 0.115 RESID 57 (R): C 178.600 178.600 178.372 0.228 RESID 57 (R): CA 60.200 60.200 59.008 1.192 RESID 57 (R): CB 28.900 28.900 29.724 -0.824 RESID 57 (R): H 7.400 7.400 7.615 -0.215 RESID 58 (M): N 119.100 119.100 118.826 0.274 RESID 58 (M): HA 4.000 4.000 4.303 -0.303 RESID 58 (M): C 178.700 178.700 178.300 0.400 RESID 58 (M): CA 59.600 59.600 58.978 0.622 RESID 58 (M): CB 35.400 35.400 32.691 2.709 RESID 58 (M): H 8.710 8.710 8.320 0.390 RESID 59 (K): N 123.100 123.100 120.365 2.735 RESID 59 (K): HA 4.460 4.460 4.443 0.017 RESID 59 (K): C 180.900 180.900 179.728 1.172 RESID 59 (K): CA 59.200 59.200 59.439 -0.239 RESID 59 (K): CB 33.400 33.400 32.488 0.912 RESID 59 (K): H 8.870 8.870 8.203 0.667 RESID 60 (K): N 123.700 123.700 120.079 3.621 RESID 60 (K): HA 4.230 4.230 4.203 0.027 RESID 60 (K): C 178.200 178.200 178.036 0.164 RESID 60 (K): CA 59.400 59.400 58.813 0.587 RESID 60 (K): CB 32.000 32.000 32.543 -0.543 RESID 60 (K): H 7.690 7.690 7.711 -0.021 RESID 61 (E): N 116.100 116.100 116.352 -0.252 RESID 61 (E): HA 4.220 4.220 4.304 -0.084 RESID 61 (E): C 175.100 175.100 175.721 -0.621 RESID 61 (E): CA 56.200 56.200 56.117 0.083 RESID 61 (E): CB 30.000 30.000 29.907 0.093 RESID 61 (E): H 7.560 7.560 7.664 -0.104 RESID 62 (L): N 114.000 114.000 116.306 -2.306 RESID 62 (L): HA 4.210 4.210 3.939 0.271 RESID 62 (L): C 176.500 176.500 176.373 0.127 RESID 62 (L): CA 56.300 56.300 56.402 -0.102 RESID 62 (L): CB 37.900 37.900 38.935 -1.035 RESID 62 (L): H 7.980 7.980 7.763 0.217 RESID 63 (K): N 115.300 115.300 116.121 -0.821 RESID 63 (K): HA 4.260 4.260 4.505 -0.245 RESID 63 (K): C 178.000 178.000 177.242 0.758 RESID 63 (K): CA 58.000 58.000 58.420 -0.420 RESID 63 (K): CB 36.200 36.200 33.775 2.425 RESID 63 (K): H 8.370 8.370 8.258 0.112 RESID 64 (V): N 107.100 107.100 113.280 -6.180 RESID 64 (V): HA 5.170 5.170 5.280 -0.110 RESID 64 (V): C 174.300 174.300 174.828 -0.528 RESID 64 (V): CA 58.400 58.400 59.412 -1.012 RESID 64 (V): CB 36.500 36.500 36.011 0.489 RESID 64 (V): H 7.050 7.050 7.412 -0.362 RESID 65 (S): N 114.600 114.600 116.108 -1.508 RESID 65 (S): HA 4.740 4.740 4.826 -0.086 RESID 65 (S): C 171.400 171.400 172.461 -1.061 RESID 65 (S): CA 57.500 57.500 56.904 0.596 RESID 65 (S): CB 66.300 66.300 65.883 0.417 RESID 65 (S): H 9.120 9.120 8.563 0.557 RESID 66 (L): N 125.800 125.800 127.115 -1.315 RESID 66 (L): HA 4.270 4.270 4.476 -0.206 RESID 66 (L): C 177.600 177.600 176.947 0.653 RESID 66 (L): CA 53.400 53.400 53.479 -0.079 RESID 66 (L): CB 43.200 43.200 42.518 0.682 RESID 66 (L): H 8.160 8.160 8.593 -0.433 RESID 67 (T): N 119.200 119.200 118.993 0.207 RESID 67 (T): HA 4.080 4.080 4.291 -0.211 RESID 67 (T): C 174.700 174.700 174.660 0.040 RESID 67 (T): CA 63.400 63.400 62.534 0.866 RESID 67 (T): CB 68.200 68.200 69.305 -1.105 RESID 67 (T): H 8.220 8.220 8.337 -0.117 RESID 68 (S): N 118.100 118.100 115.200 2.900 RESID 68 (S): HA 4.480 4.480 4.920 -0.440 RESID 68 (S): CA 57.600 57.600 55.093 2.507 RESID 68 (S): CB 62.000 62.000 64.422 -2.422 RESID 68 (S): H 8.060 8.060 7.416 0.644 RESID 69 (P): HA 4.090 4.090 4.053 0.037 RESID 69 (P): C 177.700 177.700 175.899 1.801 RESID 69 (P): CA 66.100 66.100 65.516 0.584 RESID 69 (P): CB 30.900 30.900 31.811 -0.912 RESID 70 (A): N 126.100 126.100 116.166 9.934 RESID 70 (A): HA 4.080 4.080 4.605 -0.525 RESID 70 (A): C 174.500 174.500 175.416 -0.916 RESID 70 (A): CA 53.100 53.100 51.153 1.947 RESID 70 (A): CB 18.800 18.800 19.161 -0.361 RESID 70 (A): H 8.920 8.920 8.270 0.650 RESID 71 (T): N 115.800 115.800 116.433 -0.633 RESID 71 (T): HA 4.770 4.770 4.788 -0.018 RESID 71 (T): C 171.600 171.600 172.717 -1.117 RESID 71 (T): CA 63.400 63.400 62.654 0.746 RESID 71 (T): CB 70.000 70.000 70.816 -0.816 RESID 71 (T): H 7.740 7.740 7.812 -0.072 RESID 72 (W): N 126.400 126.400 127.530 -1.130 RESID 72 (W): HA 5.400 5.400 5.601 -0.201 RESID 72 (W): C 175.000 175.000 174.943 0.057 RESID 72 (W): CA 56.200 56.200 55.923 0.277 RESID 72 (W): CB 33.500 33.500 33.398 0.102 RESID 72 (W): H 8.750 8.750 8.978 -0.228 RESID 73 (C): N 117.700 117.700 119.127 -1.427 RESID 73 (C): HA 5.040 5.040 4.861 0.179 RESID 73 (C): C 173.000 173.000 173.520 -0.520 RESID 73 (C): CA 56.300 56.300 56.158 0.142 RESID 73 (C): CB 32.100 32.100 31.424 0.675 RESID 73 (C): H 9.440 9.440 9.156 0.284 RESID 74 (L): N 124.100 124.100 125.354 -1.254 RESID 74 (L): HA 4.220 4.220 4.284 -0.064 RESID 74 (L): C 177.200 177.200 176.705 0.495 RESID 74 (L): CA 56.600 56.600 55.568 1.032 RESID 74 (L): CB 43.200 43.200 41.741 1.459 RESID 74 (L): H 8.380 8.380 8.748 -0.368 RESID 75 (G): N 112.300 112.300 114.499 -2.199 RESID 75 (G): C 173.100 173.100 174.387 -1.287 RESID 75 (G): CA 44.600 44.600 45.487 -0.887 RESID 75 (G): H 7.930 7.930 8.233 -0.303 RESID 76 (G): N 108.300 108.300 108.610 -0.310 RESID 76 (G): C 173.900 173.900 173.655 0.245 RESID 76 (G): CA 45.200 45.200 44.848 0.352 RESID 76 (G): H 8.130 8.130 7.754 0.376 RESID 77 (T): N 113.400 113.400 120.946 -7.546 RESID 77 (T): HA 4.370 4.370 4.161 0.209 RESID 77 (T): C 173.800 173.800 174.735 -0.935 RESID 77 (T): CA 61.500 61.500 63.990 -2.490 RESID 77 (T): CB 70.400 70.400 68.440 1.960 RESID 77 (T): H 8.020 8.020 8.606 -0.586 RESID 78 (D): N 124.600 124.600 125.073 -0.473 RESID 78 (D): HA 4.870 4.870 4.474 0.396 RESID 78 (D): CA 52.800 52.800 54.070 -1.270 RESID 78 (D): CB 40.900 40.900 41.159 -0.259 RESID 78 (D): H 8.440 8.440 8.079 0.361 RESID 79 (P): HA 4.440 4.440 4.598 -0.159 RESID 79 (P): C 176.100 176.100 176.447 -0.347 RESID 79 (P): CA 63.400 63.400 62.865 0.534 RESID 79 (P): CB 32.200 32.200 32.759 -0.559 N HA C CA CB H RESID 11 (M): 3.324 0.100 -0.376 -0.658 0.097 0.780 RESID 12 (A): 2.705 -0.219 1.591 -0.161 -0.651 0.948 RESID 13 (D): -1.571 0.022 ----- -0.224 0.747 0.298 RESID 14 (P): ----- -0.073 0.749 1.217 0.106 ----- RESID 15 (G): -1.961 ----- 0.001 0.648 ----- 0.622 RESID 16 (R): -0.266 0.071 0.001 0.444 0.320 -0.567 RESID 17 (E): -0.422 0.046 -0.439 0.070 0.337 0.830 RESID 18 (G): 2.879 ----- -0.345 -0.362 ----- -0.294 RESID 19 (H): -2.033 -0.002 0.337 -0.330 -0.369 0.385 RESID 20 (L): -0.600 0.043 -0.326 0.111 0.112 -0.303 RESID 21 (E): -0.080 -0.074 -1.022 0.791 -0.181 0.140 RESID 22 (Q): -3.422 -0.061 0.260 0.668 0.091 0.003 RESID 23 (R): 1.415 0.188 -0.608 -0.283 -0.337 0.213 RESID 24 (I): -0.653 -0.441 -0.767 0.848 0.986 1.062 RESID 25 (L): -1.794 -0.019 1.039 0.470 -0.084 0.142 RESID 26 (Q): 4.114 0.016 -0.357 1.228 -0.030 0.544 RESID 27 (V): 0.345 -0.054 1.152 -0.133 0.466 0.050 RESID 28 (L): -1.617 0.018 0.912 0.646 0.334 0.795 RESID 29 (T): 3.015 -0.067 0.032 0.601 0.095 0.571 RESID 30 (E): 1.315 -0.178 0.060 0.656 -0.154 0.397 RESID 31 (A): -1.370 -0.065 1.748 1.777 0.845 -0.166 RESID 32 (G): -2.586 ----- -1.394 0.793 ----- -0.383 RESID 33 (S): -2.322 0.227 ----- 0.346 -1.571 -0.041 RESID 34 (P): ----- 0.213 0.627 0.492 0.796 ----- RESID 35 (V): 1.142 -0.005 -0.243 0.831 1.545 0.877 RESID 36 (K): 1.042 0.389 1.790 -0.238 0.106 0.132 RESID 37 (L): 0.554 -0.025 -0.173 1.012 0.519 0.486 RESID 38 (A): -1.651 0.143 0.568 0.612 0.616 0.412 RESID 39 (Q): -0.722 0.055 0.256 0.308 -0.825 -0.167 RESID 40 (L): 0.272 -0.089 -0.786 1.307 0.600 -0.181 RESID 41 (V): 1.321 0.005 0.723 -0.526 0.799 0.954 RESID 42 (K): 0.235 -0.006 0.862 0.471 1.127 -0.552 RESID 43 (E): -3.002 0.142 0.586 0.401 1.555 0.383 RESID 44 (C): -2.116 0.034 -0.649 0.097 0.145 1.161 RESID 45 (Q): 0.272 -0.063 -0.353 0.054 0.556 0.011 RESID 46 (A): 1.066 0.044 ----- -0.582 0.209 -0.353 RESID 47 (P): ----- 0.081 -0.038 -0.517 0.615 ----- RESID 48 (K): -2.776 -0.185 -1.187 0.802 0.390 0.162 RESID 49 (R): -1.594 0.139 0.109 0.068 0.115 0.230 RESID 50 (E): 0.431 -0.008 -0.157 -0.299 1.031 -0.555 RESID 51 (L): -1.272 0.020 -0.388 -0.349 0.846 0.254 RESID 52 (N): -1.055 0.468 -0.289 -0.191 0.331 0.528 RESID 53 (Q): -1.720 -0.081 0.267 0.684 -0.332 -0.152 RESID 54 (V): -0.124 -0.050 0.273 0.337 0.515 -0.090 RESID 55 (L): 1.545 -0.133 -0.188 0.666 -0.122 0.856 RESID 56 (Y): -0.921 -0.188 1.583 2.037 -0.395 0.231 RESID 57 (R): 2.452 0.115 0.228 1.192 -0.824 -0.215 RESID 58 (M): 0.274 -0.303 0.400 0.622 2.709 0.390 RESID 59 (K): 2.735 0.017 1.172 -0.239 0.912 0.667 RESID 60 (K): 3.621 0.027 0.164 0.587 -0.543 -0.021 RESID 61 (E): -0.252 -0.084 -0.621 0.083 0.093 -0.104 RESID 62 (L): -2.306 0.271 0.127 -0.102 -1.035 0.217 RESID 63 (K): -0.821 -0.245 0.758 -0.420 2.425 0.112 RESID 64 (V): -6.180 -0.110 -0.528 -1.012 0.489 -0.362 RESID 65 (S): -1.508 -0.086 -1.061 0.596 0.417 0.557 RESID 66 (L): -1.315 -0.206 0.653 -0.079 0.682 -0.433 RESID 67 (T): 0.207 -0.211 0.040 0.866 -1.105 -0.117 RESID 68 (S): 2.900 -0.440 ----- 2.507 -2.422 0.644 RESID 69 (P): ----- 0.037 1.801 0.584 -0.912 ----- RESID 70 (A): 9.934 -0.525 -0.916 1.947 -0.361 0.650 RESID 71 (T): -0.633 -0.018 -1.117 0.746 -0.816 -0.072 RESID 72 (W): -1.130 -0.201 0.057 0.277 0.102 -0.228 RESID 73 (C): -1.427 0.179 -0.520 0.142 0.675 0.284 RESID 74 (L): -1.254 -0.064 0.495 1.032 1.459 -0.368 RESID 75 (G): -2.199 ----- -1.287 -0.887 ----- -0.303 RESID 76 (G): -0.310 ----- 0.245 0.352 ----- 0.376 RESID 77 (T): -7.546 0.209 -0.935 -2.490 1.960 -0.586 RESID 78 (D): -0.473 0.396 ----- -1.270 -0.259 0.361 RESID 79 (P): ----- -0.159 -0.347 0.534 -0.559 ----- DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 64 Average Difference: 0.248 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 65 Average Difference: 0.019 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.774 ppm Count: 65 Average Difference: -0.054 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 70 Average Difference: -0.307 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 65 Average Difference: -0.247 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 64 Average Difference: -0.189 +/- 0.448 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.676 -0.016 RESID 10 (H): C 175.000 175.000 176.344 -1.344 RESID 10 (H): CA 56.300 56.300 58.537 -2.237 RESID 10 (H): CB 30.200 30.200 30.813 -0.613 RESID 11 (M): N 121.500 121.500 115.966 5.534 RESID 11 (M): HA 4.400 4.400 4.673 -0.273 RESID 11 (M): C 175.500 175.500 176.628 -1.128 RESID 11 (M): CA 55.600 55.600 55.883 -0.283 RESID 11 (M): CB 33.100 33.100 34.567 -1.467 RESID 11 (M): H 8.220 8.220 8.260 -0.040 RESID 12 (A): N 125.100 125.100 121.846 3.254 RESID 12 (A): HA 4.280 4.280 4.521 -0.241 RESID 12 (A): C 177.000 177.000 177.287 -0.287 RESID 12 (A): CA 52.400 52.400 53.244 -0.844 RESID 12 (A): CB 19.400 19.400 19.151 0.249 RESID 12 (A): H 8.320 8.320 8.063 0.257 RESID 13 (D): N 120.770 120.770 117.379 3.391 RESID 13 (D): HA 4.860 4.860 4.498 0.362 RESID 13 (D): CA 52.100 52.100 54.624 -2.524 RESID 13 (D): CB 41.600 41.600 39.799 1.801 RESID 13 (D): H 8.310 8.310 8.264 0.046 RESID 14 (P): HA 4.410 4.410 4.436 -0.026 RESID 14 (P): C 178.000 178.000 176.221 1.779 RESID 14 (P): CA 64.000 64.000 62.916 1.084 RESID 14 (P): CB 32.100 32.100 31.562 0.538 RESID 15 (G): N 108.300 108.300 106.746 1.554 RESID 15 (G): C 174.900 174.900 175.612 -0.712 RESID 15 (G): CA 45.500 45.500 44.708 0.792 RESID 15 (G): H 8.520 8.520 7.164 1.356 RESID 16 (R): N 121.700 121.700 120.799 0.901 RESID 16 (R): HA 4.210 4.210 3.936 0.274 RESID 16 (R): C 177.600 177.600 178.618 -1.018 RESID 16 (R): CA 58.000 58.000 59.347 -1.347 RESID 16 (R): CB 30.600 30.600 30.364 0.236 RESID 16 (R): H 8.050 8.050 8.696 -0.646 RESID 17 (E): N 119.900 119.900 119.352 0.548 RESID 17 (E): HA 4.040 4.040 4.178 -0.138 RESID 17 (E): C 178.100 178.100 178.676 -0.576 RESID 17 (E): CA 59.400 59.400 59.387 0.013 RESID 17 (E): CB 29.500 29.500 29.031 0.469 RESID 17 (E): H 8.660 8.660 8.689 -0.029 RESID 18 (G): N 108.200 108.200 106.982 1.218 RESID 18 (G): C 175.900 175.900 175.998 -0.098 RESID 18 (G): CA 46.500 46.500 47.040 -0.540 RESID 18 (G): H 8.300 8.300 8.235 0.065 RESID 19 (H): N 120.600 120.600 122.654 -2.054 RESID 19 (H): HA 4.490 4.490 4.472 0.018 RESID 19 (H): C 177.400 177.400 177.141 0.259 RESID 19 (H): CA 58.600 58.600 59.293 -0.693 RESID 19 (H): CB 29.800 29.800 30.517 -0.717 RESID 19 (H): H 8.100 8.100 7.832 0.268 RESID 20 (L): N 121.100 121.100 121.636 -0.536 RESID 20 (L): HA 4.020 4.020 4.068 -0.048 RESID 20 (L): C 178.100 178.100 178.839 -0.739 RESID 20 (L): CA 58.200 58.200 57.980 0.220 RESID 20 (L): CB 41.500 41.500 41.318 0.182 RESID 20 (L): H 8.350 8.350 8.405 -0.055 RESID 21 (E): N 119.400 119.400 119.648 -0.248 RESID 21 (E): HA 3.790 3.790 3.859 -0.069 RESID 21 (E): C 177.600 177.600 178.748 -1.148 RESID 21 (E): CA 60.200 60.200 59.454 0.746 RESID 21 (E): CB 29.300 29.300 29.503 -0.203 RESID 21 (E): H 8.580 8.580 8.356 0.224 RESID 22 (Q): N 115.600 115.600 119.289 -3.689 RESID 22 (Q): HA 3.940 3.940 4.001 -0.061 RESID 22 (Q): C 178.900 178.900 178.532 0.368 RESID 22 (Q): CA 59.100 59.100 58.410 0.690 RESID 22 (Q): CB 28.300 28.300 28.272 0.028 RESID 22 (Q): H 7.610 7.610 7.876 -0.266 RESID 23 (R): N 120.800 120.800 119.528 1.272 RESID 23 (R): HA 4.120 4.120 3.977 0.143 RESID 23 (R): C 178.000 178.000 178.704 -0.704 RESID 23 (R): CA 58.300 58.300 57.971 0.329 RESID 23 (R): CB 29.400 29.400 29.593 -0.193 RESID 23 (R): H 8.000 8.000 7.754 0.246 RESID 24 (I): N 120.000 120.000 120.554 -0.554 RESID 24 (I): HA 3.240 3.240 3.590 -0.350 RESID 24 (I): C 177.800 177.800 177.921 -0.121 RESID 24 (I): CA 66.100 66.100 65.354 0.746 RESID 24 (I): CB 38.700 38.700 37.689 1.011 RESID 24 (I): H 8.740 8.740 7.858 0.882 RESID 25 (L): N 117.100 117.100 118.929 -1.829 RESID 25 (L): HA 3.830 3.830 3.807 0.023 RESID 25 (L): C 180.300 180.300 179.016 1.284 RESID 25 (L): CA 58.500 58.500 57.873 0.627 RESID 25 (L): CB 41.300 41.300 41.260 0.041 RESID 25 (L): H 8.090 8.090 7.904 0.186 RESID 26 (Q): N 122.700 122.700 118.930 3.770 RESID 26 (Q): HA 4.030 4.030 3.943 0.087 RESID 26 (Q): C 178.100 178.100 178.462 -0.362 RESID 26 (Q): CA 59.800 59.800 59.101 0.699 RESID 26 (Q): CB 28.100 28.100 28.694 -0.594 RESID 26 (Q): H 8.230 8.230 7.708 0.522 RESID 27 (V): N 120.700 120.700 120.091 0.609 RESID 27 (V): HA 3.680 3.680 3.951 -0.271 RESID 27 (V): C 179.600 179.600 178.777 0.823 RESID 27 (V): CA 66.400 66.400 66.260 0.140 RESID 27 (V): CB 31.700 31.700 31.171 0.529 RESID 27 (V): H 8.330 8.330 7.851 0.479 RESID 28 (L): N 117.500 117.500 119.361 -1.861 RESID 28 (L): HA 4.130 4.130 4.062 0.068 RESID 28 (L): C 180.500 180.500 179.938 0.562 RESID 28 (L): CA 58.200 58.200 57.837 0.363 RESID 28 (L): CB 41.800 41.800 41.414 0.386 RESID 28 (L): H 8.650 8.650 7.999 0.651 RESID 29 (T): N 118.000 118.000 114.573 3.427 RESID 29 (T): HA 3.960 3.960 4.029 -0.069 RESID 29 (T): C 176.500 176.500 176.034 0.466 RESID 29 (T): CA 67.000 67.000 66.013 0.987 RESID 29 (T): CB 68.800 68.800 68.694 0.106 RESID 29 (T): H 8.450 8.450 7.775 0.675 RESID 30 (E): N 121.400 121.400 119.644 1.756 RESID 30 (E): HA 3.980 3.980 4.135 -0.155 RESID 30 (E): C 178.300 178.300 177.933 0.367 RESID 30 (E): CA 58.900 58.900 58.338 0.562 RESID 30 (E): CB 29.500 29.500 29.609 -0.109 RESID 30 (E): H 8.290 8.290 7.884 0.406 RESID 31 (A): N 119.000 119.000 119.634 -0.634 RESID 31 (A): HA 4.160 4.160 4.241 -0.081 RESID 31 (A): C 180.300 180.300 178.577 1.723 RESID 31 (A): CA 54.800 54.800 53.226 1.574 RESID 31 (A): CB 20.000 20.000 19.547 0.453 RESID 31 (A): H 7.850 7.850 7.784 0.066 RESID 32 (G): N 102.900 102.900 106.093 -3.193 RESID 32 (G): C 172.700 172.700 174.167 -1.467 RESID 32 (G): CA 46.600 46.600 45.939 0.661 RESID 32 (G): H 7.560 7.560 7.962 -0.402 RESID 33 (S): N 112.300 112.300 113.669 -1.369 RESID 33 (S): HA 4.920 4.920 4.716 0.204 RESID 33 (S): CA 56.600 56.600 55.977 0.623 RESID 33 (S): CB 63.900 63.900 64.122 -0.222 RESID 33 (S): H 7.440 7.440 7.574 -0.134 RESID 34 (P): HA 4.720 4.720 4.436 0.284 RESID 34 (P): C 176.700 176.700 176.364 0.336 RESID 34 (P): CA 63.500 63.500 63.363 0.137 RESID 34 (P): CB 32.600 32.600 31.646 0.954 RESID 35 (V): N 125.100 125.100 124.696 0.404 RESID 35 (V): HA 4.310 4.310 4.242 0.068 RESID 35 (V): C 175.300 175.300 175.682 -0.382 RESID 35 (V): CA 61.700 61.700 61.007 0.693 RESID 35 (V): CB 35.700 35.700 34.024 1.676 RESID 35 (V): H 9.670 9.670 8.537 1.133 RESID 36 (K): N 125.900 125.900 126.219 -0.319 RESID 36 (K): HA 4.830 4.830 4.260 0.570 RESID 36 (K): C 179.100 179.100 177.386 1.714 RESID 36 (K): CA 56.600 56.600 56.909 -0.309 RESID 36 (K): CB 33.400 33.400 33.084 0.316 RESID 36 (K): H 8.850 8.850 8.625 0.225 RESID 37 (L): N 124.400 124.400 124.775 -0.375 RESID 37 (L): HA 4.130 4.130 4.070 0.060 RESID 37 (L): C 177.900 177.900 177.939 -0.039 RESID 37 (L): CA 58.700 58.700 58.065 0.635 RESID 37 (L): CB 42.400 42.400 41.872 0.528 RESID 37 (L): H 9.150 9.150 8.659 0.491 RESID 38 (A): N 117.400 117.400 121.100 -3.700 RESID 38 (A): HA 4.040 4.040 3.811 0.229 RESID 38 (A): C 180.300 180.300 179.624 0.676 RESID 38 (A): CA 55.700 55.700 55.127 0.574 RESID 38 (A): CB 18.700 18.700 17.632 1.068 RESID 38 (A): H 8.850 8.850 8.551 0.299 RESID 39 (Q): N 117.200 117.200 118.111 -0.911 RESID 39 (Q): HA 4.260 4.260 4.082 0.178 RESID 39 (Q): C 178.200 178.200 178.017 0.183 RESID 39 (Q): CA 58.200 58.200 58.542 -0.342 RESID 39 (Q): CB 28.200 28.200 28.489 -0.289 RESID 39 (Q): H 7.360 7.360 7.979 -0.619 RESID 40 (L): N 120.800 120.800 120.375 0.425 RESID 40 (L): HA 3.980 3.980 3.892 0.088 RESID 40 (L): C 178.600 178.600 179.146 -0.546 RESID 40 (L): CA 58.900 58.900 57.870 1.030 RESID 40 (L): CB 42.200 42.200 41.712 0.488 RESID 40 (L): H 7.770 7.770 7.997 -0.227 RESID 41 (V): N 120.700 120.700 119.395 1.305 RESID 41 (V): HA 3.800 3.800 3.667 0.133 RESID 41 (V): C 178.800 178.800 178.410 0.390 RESID 41 (V): CA 66.100 66.100 66.281 -0.181 RESID 41 (V): CB 32.500 32.500 31.575 0.925 RESID 41 (V): H 8.600 8.600 8.018 0.582 RESID 42 (K): N 118.200 118.200 118.082 0.118 RESID 42 (K): HA 4.070 4.070 4.057 0.013 RESID 42 (K): C 179.400 179.400 178.517 0.883 RESID 42 (K): CA 59.300 59.300 59.020 0.279 RESID 42 (K): CB 33.000 33.000 32.076 0.924 RESID 42 (K): H 7.030 7.030 7.413 -0.383 RESID 43 (E): N 116.100 116.100 119.480 -3.380 RESID 43 (E): HA 4.270 4.270 4.099 0.171 RESID 43 (E): C 179.200 179.200 177.468 1.732 RESID 43 (E): CA 58.800 58.800 58.541 0.259 RESID 43 (E): CB 31.200 31.200 29.559 1.641 RESID 43 (E): H 8.530 8.530 8.136 0.394 RESID 44 (C): N 113.600 113.600 115.931 -2.331 RESID 44 (C): HA 4.270 4.270 4.202 0.068 RESID 44 (C): C 173.500 173.500 175.202 -1.702 RESID 44 (C): CA 60.200 60.200 59.427 0.773 RESID 44 (C): CB 28.100 28.100 28.616 -0.516 RESID 44 (C): H 8.740 8.740 7.916 0.824 RESID 45 (Q): N 114.900 114.900 115.380 -0.480 RESID 45 (Q): HA 3.890 3.890 3.975 -0.085 RESID 45 (Q): C 173.500 173.500 174.651 -1.151 RESID 45 (Q): CA 56.500 56.500 56.800 -0.300 RESID 45 (Q): CB 26.300 26.300 25.723 0.577 RESID 45 (Q): H 7.630 7.630 7.825 -0.195 RESID 46 (A): N 120.400 120.400 121.385 -0.985 RESID 46 (A): HA 4.890 4.890 4.858 0.032 RESID 46 (A): CA 49.100 49.100 49.583 -0.483 RESID 46 (A): CB 21.900 21.900 20.008 1.892 RESID 46 (A): H 7.300 7.300 7.459 -0.159 RESID 47 (P): HA 4.560 4.560 4.380 0.180 RESID 47 (P): C 177.600 177.600 178.011 -0.411 RESID 47 (P): CA 61.900 61.900 62.898 -0.998 RESID 47 (P): CB 33.000 33.000 32.262 0.738 RESID 48 (K): N 121.800 121.800 126.781 -4.981 RESID 48 (K): HA 3.680 3.680 3.765 -0.085 RESID 48 (K): C 177.400 177.400 178.430 -1.030 RESID 48 (K): CA 61.000 61.000 60.505 0.495 RESID 48 (K): CB 32.900 32.900 32.565 0.335 RESID 48 (K): H 8.760 8.760 8.879 -0.119 RESID 49 (R): N 116.400 116.400 115.822 0.578 RESID 49 (R): HA 4.140 4.140 4.084 0.056 RESID 49 (R): C 178.700 178.700 178.490 0.210 RESID 49 (R): CA 59.700 59.700 59.076 0.624 RESID 49 (R): CB 29.900 29.900 29.309 0.591 RESID 49 (R): H 8.730 8.730 8.579 0.151 RESID 50 (E): N 119.200 119.200 120.121 -0.921 RESID 50 (E): HA 4.060 4.060 4.124 -0.064 RESID 50 (E): C 178.800 178.800 178.799 0.001 RESID 50 (E): CA 59.100 59.100 58.834 0.266 RESID 50 (E): CB 30.300 30.300 29.203 1.097 RESID 50 (E): H 7.080 7.080 7.613 -0.533 RESID 51 (L): N 118.900 118.900 119.571 -0.671 RESID 51 (L): HA 3.740 3.740 3.720 0.020 RESID 51 (L): C 178.400 178.400 178.620 -0.220 RESID 51 (L): CA 58.200 58.200 58.506 -0.306 RESID 51 (L): CB 42.300 42.300 41.406 0.894 RESID 51 (L): H 8.090 8.090 7.783 0.307 RESID 52 (N): N 116.000 116.000 116.684 -0.684 RESID 52 (N): HA 4.550 4.550 3.958 0.592 RESID 52 (N): C 177.600 177.600 177.572 0.028 RESID 52 (N): CA 56.000 56.000 56.714 -0.714 RESID 52 (N): CB 38.100 38.100 38.592 -0.492 RESID 52 (N): H 8.760 8.760 8.230 0.530 RESID 53 (Q): N 117.500 117.500 119.490 -1.990 RESID 53 (Q): HA 4.090 4.090 4.308 -0.218 RESID 53 (Q): C 179.000 179.000 178.649 0.351 RESID 53 (Q): CA 59.400 59.400 58.546 0.854 RESID 53 (Q): CB 28.500 28.500 28.599 -0.099 RESID 53 (Q): H 7.410 7.410 7.774 -0.364 RESID 54 (V): N 120.100 120.100 119.671 0.429 RESID 54 (V): HA 3.660 3.660 3.567 0.093 RESID 54 (V): C 177.700 177.700 177.966 -0.266 RESID 54 (V): CA 66.500 66.500 66.187 0.313 RESID 54 (V): CB 32.000 32.000 31.600 0.400 RESID 54 (V): H 7.440 7.440 7.519 -0.079 RESID 55 (L): N 122.100 122.100 119.001 3.099 RESID 55 (L): HA 3.410 3.410 3.623 -0.213 RESID 55 (L): C 178.800 178.800 178.913 -0.113 RESID 55 (L): CA 58.400 58.400 57.422 0.978 RESID 55 (L): CB 40.400 40.400 40.504 -0.104 RESID 55 (L): H 8.810 8.810 8.118 0.692 RESID 56 (Y): N 115.000 115.000 116.343 -1.343 RESID 56 (Y): HA 4.150 4.150 4.286 -0.136 RESID 56 (Y): C 179.400 179.400 178.073 1.327 RESID 56 (Y): CA 63.500 63.500 61.193 2.307 RESID 56 (Y): CB 37.200 37.200 37.521 -0.321 RESID 56 (Y): H 8.290 8.290 7.364 0.926 RESID 57 (R): N 123.200 123.200 120.388 2.812 RESID 57 (R): HA 4.200 4.200 4.099 0.101 RESID 57 (R): C 178.600 178.600 178.490 0.110 RESID 57 (R): CA 60.200 60.200 58.345 1.855 RESID 57 (R): CB 28.900 28.900 29.452 -0.552 RESID 57 (R): H 7.400 7.400 7.612 -0.212 RESID 58 (M): N 119.100 119.100 118.483 0.617 RESID 58 (M): HA 4.000 4.000 4.310 -0.310 RESID 58 (M): C 178.700 178.700 178.451 0.249 RESID 58 (M): CA 59.600 59.600 59.041 0.559 RESID 58 (M): CB 35.400 35.400 32.478 2.922 RESID 58 (M): H 8.710 8.710 8.078 0.632 RESID 59 (K): N 123.100 123.100 120.272 2.828 RESID 59 (K): HA 4.460 4.460 4.388 0.072 RESID 59 (K): C 180.900 180.900 179.226 1.674 RESID 59 (K): CA 59.200 59.200 59.385 -0.185 RESID 59 (K): CB 33.400 33.400 32.560 0.840 RESID 59 (K): H 8.870 8.870 8.143 0.727 RESID 60 (K): N 123.700 123.700 118.251 5.449 RESID 60 (K): HA 4.230 4.230 4.169 0.061 RESID 60 (K): C 178.200 178.200 178.609 -0.409 RESID 60 (K): CA 59.400 59.400 58.675 0.725 RESID 60 (K): CB 32.000 32.000 32.478 -0.478 RESID 60 (K): H 7.690 7.690 7.605 0.085 RESID 61 (E): N 116.100 116.100 116.203 -0.103 RESID 61 (E): HA 4.220 4.220 4.301 -0.081 RESID 61 (E): C 175.100 175.100 175.814 -0.714 RESID 61 (E): CA 56.200 56.200 56.253 -0.053 RESID 61 (E): CB 30.000 30.000 29.796 0.204 RESID 61 (E): H 7.560 7.560 7.642 -0.082 RESID 62 (L): N 114.000 114.000 116.269 -2.269 RESID 62 (L): HA 4.210 4.210 4.021 0.189 RESID 62 (L): C 176.500 176.500 177.077 -0.577 RESID 62 (L): CA 56.300 56.300 56.272 0.028 RESID 62 (L): CB 37.900 37.900 38.899 -0.999 RESID 62 (L): H 7.980 7.980 7.874 0.106 RESID 63 (K): N 115.300 115.300 117.343 -2.043 RESID 63 (K): HA 4.260 4.260 4.090 0.170 RESID 63 (K): C 178.000 178.000 176.925 1.075 RESID 63 (K): CA 58.000 58.000 59.239 -1.239 RESID 63 (K): CB 36.200 36.200 33.116 3.084 RESID 63 (K): H 8.370 8.370 8.109 0.261 RESID 64 (V): N 107.100 107.100 112.840 -5.740 RESID 64 (V): HA 5.170 5.170 5.296 -0.126 RESID 64 (V): C 174.300 174.300 175.108 -0.808 RESID 64 (V): CA 58.400 58.400 59.552 -1.152 RESID 64 (V): CB 36.500 36.500 35.953 0.547 RESID 64 (V): H 7.050 7.050 7.350 -0.300 RESID 65 (S): N 114.600 114.600 115.441 -0.841 RESID 65 (S): HA 4.740 4.740 4.899 -0.159 RESID 65 (S): C 171.400 171.400 172.318 -0.918 RESID 65 (S): CA 57.500 57.500 57.200 0.300 RESID 65 (S): CB 66.300 66.300 66.606 -0.306 RESID 65 (S): H 9.120 9.120 8.725 0.395 RESID 66 (L): N 125.800 125.800 125.182 0.618 RESID 66 (L): HA 4.270 4.270 4.276 -0.006 RESID 66 (L): C 177.600 177.600 176.481 1.119 RESID 66 (L): CA 53.400 53.400 53.911 -0.511 RESID 66 (L): CB 43.200 43.200 41.807 1.393 RESID 66 (L): H 8.160 8.160 8.519 -0.359 RESID 67 (T): N 119.200 119.200 121.258 -2.058 RESID 67 (T): HA 4.080 4.080 4.376 -0.296 RESID 67 (T): C 174.700 174.700 174.950 -0.250 RESID 67 (T): CA 63.400 63.400 62.821 0.579 RESID 67 (T): CB 68.200 68.200 69.728 -1.528 RESID 67 (T): H 8.220 8.220 8.541 -0.321 RESID 68 (S): N 118.100 118.100 116.648 1.452 RESID 68 (S): HA 4.480 4.480 4.885 -0.405 RESID 68 (S): CA 57.600 57.600 55.845 1.755 RESID 68 (S): CB 62.000 62.000 63.897 -1.897 RESID 68 (S): H 8.060 8.060 7.545 0.515 RESID 69 (P): HA 4.090 4.090 4.210 -0.120 RESID 69 (P): C 177.700 177.700 176.186 1.514 RESID 69 (P): CA 66.100 66.100 64.061 2.039 RESID 69 (P): CB 30.900 30.900 31.310 -0.410 RESID 70 (A): N 126.100 126.100 123.616 2.484 RESID 70 (A): HA 4.080 4.080 3.935 0.145 RESID 70 (A): C 174.500 174.500 175.852 -1.352 RESID 70 (A): CA 53.100 53.100 53.227 -0.127 RESID 70 (A): CB 18.800 18.800 17.920 0.880 RESID 70 (A): H 8.920 8.920 8.413 0.507 RESID 71 (T): N 115.800 115.800 114.154 1.646 RESID 71 (T): HA 4.770 4.770 4.775 -0.005 RESID 71 (T): C 171.600 171.600 173.017 -1.417 RESID 71 (T): CA 63.400 63.400 62.761 0.639 RESID 71 (T): CB 70.000 70.000 70.502 -0.502 RESID 71 (T): H 7.740 7.740 7.605 0.135 RESID 72 (W): N 126.400 126.400 127.139 -0.739 RESID 72 (W): HA 5.400 5.400 5.859 -0.459 RESID 72 (W): C 175.000 175.000 175.430 -0.430 RESID 72 (W): CA 56.200 56.200 55.768 0.432 RESID 72 (W): CB 33.500 33.500 33.529 -0.029 RESID 72 (W): H 8.750 8.750 8.923 -0.173 RESID 73 (C): N 117.700 117.700 111.747 5.953 RESID 73 (C): HA 5.040 5.040 4.919 0.121 RESID 73 (C): C 173.000 173.000 173.069 -0.069 RESID 73 (C): CA 56.300 56.300 56.258 0.042 RESID 73 (C): CB 32.100 32.100 31.223 0.877 RESID 73 (C): H 9.440 9.440 8.974 0.466 RESID 74 (L): N 124.100 124.100 123.594 0.506 RESID 74 (L): HA 4.220 4.220 4.656 -0.436 RESID 74 (L): C 177.200 177.200 177.596 -0.396 RESID 74 (L): CA 56.600 56.600 55.118 1.482 RESID 74 (L): CB 43.200 43.200 41.621 1.579 RESID 74 (L): H 8.380 8.380 8.717 -0.337 RESID 75 (G): N 112.300 112.300 114.611 -2.311 RESID 75 (G): C 173.100 173.100 175.126 -2.026 RESID 75 (G): CA 44.600 44.600 45.795 -1.195 RESID 75 (G): H 7.930 7.930 8.089 -0.160 RESID 76 (G): N 108.300 108.300 110.485 -2.185 RESID 76 (G): C 173.900 173.900 173.528 0.372 RESID 76 (G): CA 45.200 45.200 44.187 1.013 RESID 76 (G): H 8.130 8.130 7.692 0.438 RESID 77 (T): N 113.400 113.400 117.937 -4.537 RESID 77 (T): HA 4.370 4.370 4.172 0.198 RESID 77 (T): C 173.800 173.800 174.654 -0.854 RESID 77 (T): CA 61.500 61.500 62.908 -1.408 RESID 77 (T): CB 70.400 70.400 68.329 2.071 RESID 77 (T): H 8.020 8.020 7.555 0.465 RESID 78 (D): N 124.600 124.600 125.676 -1.076 RESID 78 (D): HA 4.870 4.870 4.433 0.437 RESID 78 (D): CA 52.800 52.800 53.972 -1.172 RESID 78 (D): CB 40.900 40.900 40.961 -0.061 RESID 78 (D): H 8.440 8.440 8.167 0.273 RESID 79 (P): HA 4.440 4.440 4.513 -0.073 RESID 79 (P): C 176.100 176.100 176.702 -0.602 RESID 79 (P): CA 63.400 63.400 62.893 0.507 RESID 79 (P): CB 32.200 32.200 32.597 -0.397 N HA C CA CB H RESID 11 (M): 5.534 -0.273 -1.128 -0.283 -1.467 -0.040 RESID 12 (A): 3.254 -0.241 -0.287 -0.844 0.249 0.257 RESID 13 (D): 3.391 0.362 ----- -2.524 1.801 0.046 RESID 14 (P): ----- -0.026 1.779 1.084 0.538 ----- RESID 15 (G): 1.554 ----- -0.712 0.792 ----- 1.356 RESID 16 (R): 0.901 0.274 -1.018 -1.347 0.236 -0.646 RESID 17 (E): 0.548 -0.138 -0.576 0.013 0.469 -0.029 RESID 18 (G): 1.218 ----- -0.098 -0.540 ----- 0.065 RESID 19 (H): -2.054 0.018 0.259 -0.693 -0.717 0.268 RESID 20 (L): -0.536 -0.048 -0.739 0.220 0.182 -0.055 RESID 21 (E): -0.248 -0.069 -1.148 0.746 -0.203 0.224 RESID 22 (Q): -3.689 -0.061 0.368 0.690 0.028 -0.266 RESID 23 (R): 1.272 0.143 -0.704 0.329 -0.193 0.246 RESID 24 (I): -0.554 -0.350 -0.121 0.746 1.011 0.882 RESID 25 (L): -1.829 0.023 1.284 0.627 0.041 0.186 RESID 26 (Q): 3.770 0.087 -0.362 0.699 -0.594 0.522 RESID 27 (V): 0.609 -0.271 0.823 0.140 0.529 0.479 RESID 28 (L): -1.861 0.068 0.562 0.363 0.386 0.651 RESID 29 (T): 3.427 -0.069 0.466 0.987 0.106 0.675 RESID 30 (E): 1.756 -0.155 0.367 0.562 -0.109 0.406 RESID 31 (A): -0.634 -0.081 1.723 1.574 0.453 0.066 RESID 32 (G): -3.193 ----- -1.467 0.661 ----- -0.402 RESID 33 (S): -1.369 0.204 ----- 0.623 -0.222 -0.134 RESID 34 (P): ----- 0.284 0.336 0.137 0.954 ----- RESID 35 (V): 0.404 0.068 -0.382 0.693 1.676 1.133 RESID 36 (K): -0.319 0.570 1.714 -0.309 0.316 0.225 RESID 37 (L): -0.375 0.060 -0.039 0.635 0.528 0.491 RESID 38 (A): -3.700 0.229 0.676 0.574 1.068 0.299 RESID 39 (Q): -0.911 0.178 0.183 -0.342 -0.289 -0.619 RESID 40 (L): 0.425 0.088 -0.546 1.030 0.488 -0.227 RESID 41 (V): 1.305 0.133 0.390 -0.181 0.925 0.582 RESID 42 (K): 0.118 0.013 0.883 0.279 0.924 -0.383 RESID 43 (E): -3.380 0.171 1.732 0.259 1.641 0.394 RESID 44 (C): -2.331 0.068 -1.702 0.773 -0.516 0.824 RESID 45 (Q): -0.480 -0.085 -1.151 -0.300 0.577 -0.195 RESID 46 (A): -0.985 0.032 ----- -0.483 1.892 -0.159 RESID 47 (P): ----- 0.180 -0.411 -0.998 0.738 ----- RESID 48 (K): -4.981 -0.085 -1.030 0.495 0.335 -0.119 RESID 49 (R): 0.578 0.056 0.210 0.624 0.591 0.151 RESID 50 (E): -0.921 -0.064 0.001 0.266 1.097 -0.533 RESID 51 (L): -0.671 0.020 -0.220 -0.306 0.894 0.307 RESID 52 (N): -0.684 0.592 0.028 -0.714 -0.492 0.530 RESID 53 (Q): -1.990 -0.218 0.351 0.854 -0.099 -0.364 RESID 54 (V): 0.429 0.093 -0.266 0.313 0.400 -0.079 RESID 55 (L): 3.099 -0.213 -0.113 0.978 -0.104 0.692 RESID 56 (Y): -1.343 -0.136 1.327 2.307 -0.321 0.926 RESID 57 (R): 2.812 0.101 0.110 1.855 -0.552 -0.212 RESID 58 (M): 0.617 -0.310 0.249 0.559 2.922 0.632 RESID 59 (K): 2.828 0.072 1.674 -0.185 0.840 0.727 RESID 60 (K): 5.449 0.061 -0.409 0.725 -0.478 0.085 RESID 61 (E): -0.103 -0.081 -0.714 -0.053 0.204 -0.082 RESID 62 (L): -2.269 0.189 -0.577 0.028 -0.999 0.106 RESID 63 (K): -2.043 0.170 1.075 -1.239 3.084 0.261 RESID 64 (V): -5.740 -0.126 -0.808 -1.152 0.547 -0.300 RESID 65 (S): -0.841 -0.159 -0.918 0.300 -0.306 0.395 RESID 66 (L): 0.618 -0.006 1.119 -0.511 1.393 -0.359 RESID 67 (T): -2.058 -0.296 -0.250 0.579 -1.528 -0.321 RESID 68 (S): 1.452 -0.405 ----- 1.755 -1.897 0.515 RESID 69 (P): ----- -0.120 1.514 2.039 -0.410 ----- RESID 70 (A): 2.484 0.145 -1.352 -0.127 0.880 0.507 RESID 71 (T): 1.646 -0.005 -1.417 0.639 -0.502 0.135 RESID 72 (W): -0.739 -0.459 -0.430 0.432 -0.029 -0.173 RESID 73 (C): 5.953 0.121 -0.069 0.042 0.877 0.466 RESID 74 (L): 0.506 -0.436 -0.396 1.482 1.579 -0.337 RESID 75 (G): -2.311 ----- -2.026 -1.195 ----- -0.160 RESID 76 (G): -2.185 ----- 0.372 1.013 ----- 0.438 RESID 77 (T): -4.537 0.198 -0.854 -1.408 2.071 0.465 RESID 78 (D): -1.076 0.437 ----- -1.172 -0.061 0.273 RESID 79 (P): ----- -0.073 -0.602 0.507 -0.397 ----- DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 64 Average Difference: 0.078 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 65 Average Difference: -0.007 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 65 Average Difference: 0.074 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 70 Average Difference: -0.198 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 65 Average Difference: -0.344 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 64 Average Difference: -0.183 +/- 0.429 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.601 0.059 RESID 10 (H): C 175.000 175.000 174.232 0.768 RESID 10 (H): CA 56.300 56.300 55.992 0.308 RESID 10 (H): CB 30.200 30.200 32.002 -1.802 RESID 11 (M): N 121.500 121.500 123.315 -1.815 RESID 11 (M): HA 4.400 4.400 4.481 -0.081 RESID 11 (M): C 175.500 175.500 175.985 -0.485 RESID 11 (M): CA 55.600 55.600 54.783 0.817 RESID 11 (M): CB 33.100 33.100 32.623 0.476 RESID 11 (M): H 8.220 8.220 8.260 -0.040 RESID 12 (A): N 125.100 125.100 128.306 -3.206 RESID 12 (A): HA 4.280 4.280 4.385 -0.105 RESID 12 (A): C 177.000 177.000 177.229 -0.229 RESID 12 (A): CA 52.400 52.400 52.014 0.386 RESID 12 (A): CB 19.400 19.400 18.521 0.879 RESID 12 (A): H 8.320 8.320 8.551 -0.231 RESID 13 (D): N 120.770 120.770 126.092 -5.322 RESID 13 (D): HA 4.860 4.860 4.754 0.106 RESID 13 (D): CA 52.100 52.100 52.190 -0.090 RESID 13 (D): CB 41.600 41.600 41.359 0.241 RESID 13 (D): H 8.310 8.310 8.268 0.042 RESID 14 (P): HA 4.410 4.410 4.485 -0.075 RESID 14 (P): C 178.000 178.000 178.063 -0.063 RESID 14 (P): CA 64.000 64.000 62.667 1.333 RESID 14 (P): CB 32.100 32.100 32.533 -0.433 RESID 15 (G): N 108.300 108.300 111.886 -3.586 RESID 15 (G): C 174.900 174.900 176.519 -1.619 RESID 15 (G): CA 45.500 45.500 47.077 -1.577 RESID 15 (G): H 8.520 8.520 8.780 -0.260 RESID 16 (R): N 121.700 121.700 120.866 0.834 RESID 16 (R): HA 4.210 4.210 4.015 0.195 RESID 16 (R): C 177.600 177.600 178.456 -0.856 RESID 16 (R): CA 58.000 58.000 59.163 -1.163 RESID 16 (R): CB 30.600 30.600 29.716 0.884 RESID 16 (R): H 8.050 8.050 8.433 -0.383 RESID 17 (E): N 119.900 119.900 116.439 3.461 RESID 17 (E): HA 4.040 4.040 4.068 -0.028 RESID 17 (E): C 178.100 178.100 178.741 -0.641 RESID 17 (E): CA 59.400 59.400 59.798 -0.398 RESID 17 (E): CB 29.500 29.500 29.140 0.360 RESID 17 (E): H 8.660 8.660 8.811 -0.151 RESID 18 (G): N 108.200 108.200 106.905 1.295 RESID 18 (G): C 175.900 175.900 176.542 -0.642 RESID 18 (G): CA 46.500 46.500 47.247 -0.747 RESID 18 (G): H 8.300 8.300 7.946 0.354 RESID 19 (H): N 120.600 120.600 122.597 -1.997 RESID 19 (H): HA 4.490 4.490 4.743 -0.253 RESID 19 (H): C 177.400 177.400 178.162 -0.762 RESID 19 (H): CA 58.600 58.600 58.703 -0.103 RESID 19 (H): CB 29.800 29.800 30.067 -0.267 RESID 19 (H): H 8.100 8.100 7.707 0.393 RESID 20 (L): N 121.100 121.100 120.860 0.240 RESID 20 (L): HA 4.020 4.020 4.086 -0.066 RESID 20 (L): C 178.100 178.100 178.497 -0.397 RESID 20 (L): CA 58.200 58.200 57.762 0.438 RESID 20 (L): CB 41.500 41.500 41.410 0.090 RESID 20 (L): H 8.350 8.350 8.437 -0.087 RESID 21 (E): N 119.400 119.400 120.146 -0.746 RESID 21 (E): HA 3.790 3.790 3.876 -0.086 RESID 21 (E): C 177.600 177.600 178.913 -1.313 RESID 21 (E): CA 60.200 60.200 59.659 0.541 RESID 21 (E): CB 29.300 29.300 29.606 -0.306 RESID 21 (E): H 8.580 8.580 8.385 0.195 RESID 22 (Q): N 115.600 115.600 118.457 -2.857 RESID 22 (Q): HA 3.940 3.940 3.965 -0.025 RESID 22 (Q): C 178.900 178.900 179.018 -0.118 RESID 22 (Q): CA 59.100 59.100 58.905 0.195 RESID 22 (Q): CB 28.300 28.300 28.561 -0.261 RESID 22 (Q): H 7.610 7.610 7.969 -0.359 RESID 23 (R): N 120.800 120.800 119.149 1.651 RESID 23 (R): HA 4.120 4.120 4.145 -0.025 RESID 23 (R): C 178.000 178.000 178.927 -0.927 RESID 23 (R): CA 58.300 58.300 57.968 0.332 RESID 23 (R): CB 29.400 29.400 29.908 -0.508 RESID 23 (R): H 8.000 8.000 7.725 0.275 RESID 24 (I): N 120.000 120.000 121.329 -1.329 RESID 24 (I): HA 3.240 3.240 3.742 -0.502 RESID 24 (I): C 177.800 177.800 178.462 -0.662 RESID 24 (I): CA 66.100 66.100 65.423 0.677 RESID 24 (I): CB 38.700 38.700 37.836 0.865 RESID 24 (I): H 8.740 8.740 8.056 0.684 RESID 25 (L): N 117.100 117.100 118.513 -1.413 RESID 25 (L): HA 3.830 3.830 3.874 -0.044 RESID 25 (L): C 180.300 180.300 178.999 1.301 RESID 25 (L): CA 58.500 58.500 57.662 0.838 RESID 25 (L): CB 41.300 41.300 41.243 0.057 RESID 25 (L): H 8.090 8.090 8.060 0.030 RESID 26 (Q): N 122.700 122.700 119.429 3.271 RESID 26 (Q): HA 4.030 4.030 4.020 0.010 RESID 26 (Q): C 178.100 178.100 178.498 -0.398 RESID 26 (Q): CA 59.800 59.800 58.907 0.893 RESID 26 (Q): CB 28.100 28.100 28.891 -0.791 RESID 26 (Q): H 8.230 8.230 7.761 0.469 RESID 27 (V): N 120.700 120.700 119.789 0.911 RESID 27 (V): HA 3.680 3.680 3.725 -0.045 RESID 27 (V): C 179.600 179.600 178.326 1.274 RESID 27 (V): CA 66.400 66.400 66.383 0.017 RESID 27 (V): CB 31.700 31.700 31.103 0.597 RESID 27 (V): H 8.330 8.330 8.054 0.276 RESID 28 (L): N 117.500 117.500 119.519 -2.019 RESID 28 (L): HA 4.130 4.130 4.117 0.013 RESID 28 (L): C 180.500 180.500 179.388 1.112 RESID 28 (L): CA 58.200 58.200 57.703 0.497 RESID 28 (L): CB 41.800 41.800 41.411 0.389 RESID 28 (L): H 8.650 8.650 7.965 0.685 RESID 29 (T): N 118.000 118.000 114.970 3.030 RESID 29 (T): HA 3.960 3.960 3.996 -0.036 RESID 29 (T): C 176.500 176.500 177.071 -0.571 RESID 29 (T): CA 67.000 67.000 66.419 0.581 RESID 29 (T): CB 68.800 68.800 68.593 0.207 RESID 29 (T): H 8.450 8.450 7.623 0.827 RESID 30 (E): N 121.400 121.400 120.069 1.331 RESID 30 (E): HA 3.980 3.980 4.175 -0.195 RESID 30 (E): C 178.300 178.300 178.385 -0.085 RESID 30 (E): CA 58.900 58.900 58.175 0.725 RESID 30 (E): CB 29.500 29.500 28.975 0.525 RESID 30 (E): H 8.290 8.290 8.005 0.285 RESID 31 (A): N 119.000 119.000 120.482 -1.482 RESID 31 (A): HA 4.160 4.160 4.222 -0.062 RESID 31 (A): C 180.300 180.300 178.809 1.491 RESID 31 (A): CA 54.800 54.800 52.920 1.880 RESID 31 (A): CB 20.000 20.000 19.300 0.700 RESID 31 (A): H 7.850 7.850 7.822 0.028 RESID 32 (G): N 102.900 102.900 106.258 -3.358 RESID 32 (G): C 172.700 172.700 173.989 -1.289 RESID 32 (G): CA 46.600 46.600 45.609 0.991 RESID 32 (G): H 7.560 7.560 7.904 -0.344 RESID 33 (S): N 112.300 112.300 114.880 -2.580 RESID 33 (S): HA 4.920 4.920 4.830 0.090 RESID 33 (S): CA 56.600 56.600 56.201 0.399 RESID 33 (S): CB 63.900 63.900 64.683 -0.783 RESID 33 (S): H 7.440 7.440 7.452 -0.012 RESID 34 (P): HA 4.720 4.720 4.581 0.139 RESID 34 (P): C 176.700 176.700 176.188 0.512 RESID 34 (P): CA 63.500 63.500 63.214 0.286 RESID 34 (P): CB 32.600 32.600 31.670 0.930 RESID 35 (V): N 125.100 125.100 124.338 0.762 RESID 35 (V): HA 4.310 4.310 4.291 0.019 RESID 35 (V): C 175.300 175.300 175.925 -0.625 RESID 35 (V): CA 61.700 61.700 61.108 0.593 RESID 35 (V): CB 35.700 35.700 34.049 1.651 RESID 35 (V): H 9.670 9.670 8.715 0.955 RESID 36 (K): N 125.900 125.900 125.401 0.499 RESID 36 (K): HA 4.830 4.830 4.340 0.490 RESID 36 (K): C 179.100 179.100 177.511 1.589 RESID 36 (K): CA 56.600 56.600 56.270 0.330 RESID 36 (K): CB 33.400 33.400 32.758 0.642 RESID 36 (K): H 8.850 8.850 8.512 0.338 RESID 37 (L): N 124.400 124.400 125.814 -1.414 RESID 37 (L): HA 4.130 4.130 4.088 0.042 RESID 37 (L): C 177.900 177.900 177.949 -0.049 RESID 37 (L): CA 58.700 58.700 58.306 0.394 RESID 37 (L): CB 42.400 42.400 41.754 0.646 RESID 37 (L): H 9.150 9.150 8.483 0.667 RESID 38 (A): N 117.400 117.400 119.663 -2.263 RESID 38 (A): HA 4.040 4.040 3.840 0.200 RESID 38 (A): C 180.300 180.300 179.818 0.482 RESID 38 (A): CA 55.700 55.700 55.328 0.373 RESID 38 (A): CB 18.700 18.700 17.930 0.770 RESID 38 (A): H 8.850 8.850 8.376 0.474 RESID 39 (Q): N 117.200 117.200 117.782 -0.582 RESID 39 (Q): HA 4.260 4.260 4.170 0.090 RESID 39 (Q): C 178.200 178.200 178.188 0.012 RESID 39 (Q): CA 58.200 58.200 58.057 0.143 RESID 39 (Q): CB 28.200 28.200 28.732 -0.532 RESID 39 (Q): H 7.360 7.360 7.490 -0.130 RESID 40 (L): N 120.800 120.800 120.484 0.316 RESID 40 (L): HA 3.980 3.980 4.059 -0.079 RESID 40 (L): C 178.600 178.600 179.234 -0.634 RESID 40 (L): CA 58.900 58.900 57.637 1.263 RESID 40 (L): CB 42.200 42.200 41.701 0.499 RESID 40 (L): H 7.770 7.770 8.012 -0.242 RESID 41 (V): N 120.700 120.700 119.275 1.425 RESID 41 (V): HA 3.800 3.800 3.674 0.126 RESID 41 (V): C 178.800 178.800 178.108 0.692 RESID 41 (V): CA 66.100 66.100 66.758 -0.658 RESID 41 (V): CB 32.500 32.500 31.595 0.905 RESID 41 (V): H 8.600 8.600 7.823 0.777 RESID 42 (K): N 118.200 118.200 117.244 0.956 RESID 42 (K): HA 4.070 4.070 4.038 0.032 RESID 42 (K): C 179.400 179.400 178.582 0.818 RESID 42 (K): CA 59.300 59.300 58.866 0.434 RESID 42 (K): CB 33.000 33.000 31.826 1.174 RESID 42 (K): H 7.030 7.030 7.839 -0.809 RESID 43 (E): N 116.100 116.100 119.446 -3.346 RESID 43 (E): HA 4.270 4.270 4.210 0.060 RESID 43 (E): C 179.200 179.200 178.927 0.273 RESID 43 (E): CA 58.800 58.800 58.829 -0.029 RESID 43 (E): CB 31.200 31.200 29.761 1.439 RESID 43 (E): H 8.530 8.530 7.843 0.687 RESID 44 (C): N 113.600 113.600 116.605 -3.005 RESID 44 (C): HA 4.270 4.270 4.342 -0.072 RESID 44 (C): C 173.500 173.500 174.676 -1.176 RESID 44 (C): CA 60.200 60.200 60.567 -0.367 RESID 44 (C): CB 28.100 28.100 27.839 0.261 RESID 44 (C): H 8.740 8.740 8.009 0.731 RESID 45 (Q): N 114.900 114.900 114.169 0.731 RESID 45 (Q): HA 3.890 3.890 3.979 -0.089 RESID 45 (Q): C 173.500 173.500 174.955 -1.455 RESID 45 (Q): CA 56.500 56.500 56.930 -0.430 RESID 45 (Q): CB 26.300 26.300 25.825 0.475 RESID 45 (Q): H 7.630 7.630 7.635 -0.005 RESID 46 (A): N 120.400 120.400 121.242 -0.842 RESID 46 (A): HA 4.890 4.890 4.865 0.025 RESID 46 (A): CA 49.100 49.100 49.642 -0.542 RESID 46 (A): CB 21.900 21.900 20.434 1.466 RESID 46 (A): H 7.300 7.300 7.505 -0.205 RESID 47 (P): HA 4.560 4.560 4.501 0.059 RESID 47 (P): C 177.600 177.600 177.786 -0.186 RESID 47 (P): CA 61.900 61.900 62.687 -0.787 RESID 47 (P): CB 33.000 33.000 32.490 0.510 RESID 48 (K): N 121.800 121.800 126.330 -4.530 RESID 48 (K): HA 3.680 3.680 3.828 -0.148 RESID 48 (K): C 177.400 177.400 178.585 -1.185 RESID 48 (K): CA 61.000 61.000 60.022 0.978 RESID 48 (K): CB 32.900 32.900 32.482 0.418 RESID 48 (K): H 8.760 8.760 8.945 -0.185 RESID 49 (R): N 116.400 116.400 116.853 -0.453 RESID 49 (R): HA 4.140 4.140 4.014 0.126 RESID 49 (R): C 178.700 178.700 178.731 -0.031 RESID 49 (R): CA 59.700 59.700 59.555 0.145 RESID 49 (R): CB 29.900 29.900 29.747 0.153 RESID 49 (R): H 8.730 8.730 8.488 0.242 RESID 50 (E): N 119.200 119.200 119.545 -0.345 RESID 50 (E): HA 4.060 4.060 4.151 -0.091 RESID 50 (E): C 178.800 178.800 178.729 0.071 RESID 50 (E): CA 59.100 59.100 58.694 0.406 RESID 50 (E): CB 30.300 30.300 29.030 1.270 RESID 50 (E): H 7.080 7.080 7.648 -0.568 RESID 51 (L): N 118.900 118.900 120.018 -1.118 RESID 51 (L): HA 3.740 3.740 3.754 -0.014 RESID 51 (L): C 178.400 178.400 179.098 -0.698 RESID 51 (L): CA 58.200 58.200 58.123 0.077 RESID 51 (L): CB 42.300 42.300 41.344 0.956 RESID 51 (L): H 8.090 8.090 8.130 -0.040 RESID 52 (N): N 116.000 116.000 117.174 -1.174 RESID 52 (N): HA 4.550 4.550 4.264 0.286 RESID 52 (N): C 177.600 177.600 178.021 -0.421 RESID 52 (N): CA 56.000 56.000 56.389 -0.389 RESID 52 (N): CB 38.100 38.100 37.984 0.116 RESID 52 (N): H 8.760 8.760 8.184 0.576 RESID 53 (Q): N 117.500 117.500 119.339 -1.839 RESID 53 (Q): HA 4.090 4.090 4.137 -0.047 RESID 53 (Q): C 179.000 179.000 178.822 0.178 RESID 53 (Q): CA 59.400 59.400 58.786 0.614 RESID 53 (Q): CB 28.500 28.500 28.827 -0.327 RESID 53 (Q): H 7.410 7.410 7.570 -0.160 RESID 54 (V): N 120.100 120.100 120.019 0.081 RESID 54 (V): HA 3.660 3.660 3.611 0.049 RESID 54 (V): C 177.700 177.700 177.708 -0.008 RESID 54 (V): CA 66.500 66.500 66.109 0.391 RESID 54 (V): CB 32.000 32.000 31.627 0.373 RESID 54 (V): H 7.440 7.440 7.487 -0.047 RESID 55 (L): N 122.100 122.100 120.948 1.152 RESID 55 (L): HA 3.410 3.410 3.358 0.052 RESID 55 (L): C 178.800 178.800 178.854 -0.054 RESID 55 (L): CA 58.400 58.400 57.806 0.594 RESID 55 (L): CB 40.400 40.400 40.789 -0.389 RESID 55 (L): H 8.810 8.810 8.108 0.702 RESID 56 (Y): N 115.000 115.000 116.020 -1.020 RESID 56 (Y): HA 4.150 4.150 4.238 -0.088 RESID 56 (Y): C 179.400 179.400 178.165 1.235 RESID 56 (Y): CA 63.500 63.500 61.339 2.162 RESID 56 (Y): CB 37.200 37.200 37.696 -0.496 RESID 56 (Y): H 8.290 8.290 7.825 0.465 RESID 57 (R): N 123.200 123.200 120.573 2.627 RESID 57 (R): HA 4.200 4.200 4.032 0.168 RESID 57 (R): C 178.600 178.600 178.226 0.374 RESID 57 (R): CA 60.200 60.200 58.546 1.654 RESID 57 (R): CB 28.900 28.900 29.582 -0.682 RESID 57 (R): H 7.400 7.400 7.451 -0.051 RESID 58 (M): N 119.100 119.100 118.412 0.688 RESID 58 (M): HA 4.000 4.000 4.044 -0.044 RESID 58 (M): C 178.700 178.700 177.878 0.822 RESID 58 (M): CA 59.600 59.600 59.420 0.180 RESID 58 (M): CB 35.400 35.400 32.289 3.111 RESID 58 (M): H 8.710 8.710 8.320 0.390 RESID 59 (K): N 123.100 123.100 120.336 2.764 RESID 59 (K): HA 4.460 4.460 4.342 0.118 RESID 59 (K): C 180.900 180.900 178.975 1.925 RESID 59 (K): CA 59.200 59.200 59.454 -0.254 RESID 59 (K): CB 33.400 33.400 32.482 0.918 RESID 59 (K): H 8.870 8.870 8.072 0.798 RESID 60 (K): N 123.700 123.700 118.449 5.251 RESID 60 (K): HA 4.230 4.230 4.180 0.050 RESID 60 (K): C 178.200 178.200 178.488 -0.288 RESID 60 (K): CA 59.400 59.400 58.698 0.702 RESID 60 (K): CB 32.000 32.000 32.527 -0.527 RESID 60 (K): H 7.690 7.690 7.581 0.109 RESID 61 (E): N 116.100 116.100 116.864 -0.764 RESID 61 (E): HA 4.220 4.220 4.322 -0.102 RESID 61 (E): C 175.100 175.100 176.252 -1.152 RESID 61 (E): CA 56.200 56.200 55.656 0.545 RESID 61 (E): CB 30.000 30.000 29.841 0.159 RESID 61 (E): H 7.560 7.560 7.765 -0.205 RESID 62 (L): N 114.000 114.000 114.452 -0.452 RESID 62 (L): HA 4.210 4.210 3.960 0.250 RESID 62 (L): C 176.500 176.500 177.845 -1.345 RESID 62 (L): CA 56.300 56.300 56.332 -0.032 RESID 62 (L): CB 37.900 37.900 38.876 -0.976 RESID 62 (L): H 7.980 7.980 7.792 0.188 RESID 63 (K): N 115.300 115.300 117.756 -2.456 RESID 63 (K): HA 4.260 4.260 4.104 0.156 RESID 63 (K): C 178.000 178.000 176.737 1.263 RESID 63 (K): CA 58.000 58.000 59.142 -1.142 RESID 63 (K): CB 36.200 36.200 33.187 3.013 RESID 63 (K): H 8.370 8.370 8.108 0.262 RESID 64 (V): N 107.100 107.100 112.694 -5.594 RESID 64 (V): HA 5.170 5.170 5.364 -0.194 RESID 64 (V): C 174.300 174.300 174.966 -0.666 RESID 64 (V): CA 58.400 58.400 59.556 -1.156 RESID 64 (V): CB 36.500 36.500 36.018 0.482 RESID 64 (V): H 7.050 7.050 7.478 -0.428 RESID 65 (S): N 114.600 114.600 115.850 -1.250 RESID 65 (S): HA 4.740 4.740 4.920 -0.180 RESID 65 (S): C 171.400 171.400 172.215 -0.815 RESID 65 (S): CA 57.500 57.500 57.245 0.255 RESID 65 (S): CB 66.300 66.300 66.725 -0.425 RESID 65 (S): H 9.120 9.120 8.665 0.455 RESID 66 (L): N 125.800 125.800 125.919 -0.119 RESID 66 (L): HA 4.270 4.270 4.674 -0.404 RESID 66 (L): C 177.600 177.600 177.075 0.525 RESID 66 (L): CA 53.400 53.400 53.864 -0.464 RESID 66 (L): CB 43.200 43.200 42.776 0.424 RESID 66 (L): H 8.160 8.160 8.627 -0.467 RESID 67 (T): N 119.200 119.200 119.602 -0.402 RESID 67 (T): HA 4.080 4.080 4.383 -0.303 RESID 67 (T): C 174.700 174.700 175.016 -0.316 RESID 67 (T): CA 63.400 63.400 62.413 0.987 RESID 67 (T): CB 68.200 68.200 69.561 -1.361 RESID 67 (T): H 8.220 8.220 8.727 -0.507 RESID 68 (S): N 118.100 118.100 117.064 1.036 RESID 68 (S): HA 4.480 4.480 4.897 -0.417 RESID 68 (S): CA 57.600 57.600 55.880 1.720 RESID 68 (S): CB 62.000 62.000 63.692 -1.692 RESID 68 (S): H 8.060 8.060 7.488 0.572 RESID 69 (P): HA 4.090 4.090 4.228 -0.138 RESID 69 (P): C 177.700 177.700 176.839 0.861 RESID 69 (P): CA 66.100 66.100 64.144 1.956 RESID 69 (P): CB 30.900 30.900 31.422 -0.522 RESID 70 (A): N 126.100 126.100 124.142 1.958 RESID 70 (A): HA 4.080 4.080 3.878 0.202 RESID 70 (A): C 174.500 174.500 176.029 -1.529 RESID 70 (A): CA 53.100 53.100 53.311 -0.211 RESID 70 (A): CB 18.800 18.800 17.843 0.957 RESID 70 (A): H 8.920 8.920 8.520 0.400 RESID 71 (T): N 115.800 115.800 114.743 1.057 RESID 71 (T): HA 4.770 4.770 4.973 -0.203 RESID 71 (T): C 171.600 171.600 172.893 -1.293 RESID 71 (T): CA 63.400 63.400 62.837 0.562 RESID 71 (T): CB 70.000 70.000 70.093 -0.093 RESID 71 (T): H 7.740 7.740 7.493 0.247 RESID 72 (W): N 126.400 126.400 127.065 -0.665 RESID 72 (W): HA 5.400 5.400 5.629 -0.229 RESID 72 (W): C 175.000 175.000 174.946 0.054 RESID 72 (W): CA 56.200 56.200 55.758 0.442 RESID 72 (W): CB 33.500 33.500 33.473 0.027 RESID 72 (W): H 8.750 8.750 8.897 -0.147 RESID 73 (C): N 117.700 117.700 115.857 1.843 RESID 73 (C): HA 5.040 5.040 4.961 0.079 RESID 73 (C): C 173.000 173.000 173.461 -0.461 RESID 73 (C): CA 56.300 56.300 55.702 0.598 RESID 73 (C): CB 32.100 32.100 31.523 0.577 RESID 73 (C): H 9.440 9.440 9.185 0.255 RESID 74 (L): N 124.100 124.100 122.835 1.265 RESID 74 (L): HA 4.220 4.220 4.758 -0.538 RESID 74 (L): C 177.200 177.200 177.786 -0.586 RESID 74 (L): CA 56.600 56.600 54.390 2.210 RESID 74 (L): CB 43.200 43.200 43.211 -0.010 RESID 74 (L): H 8.380 8.380 8.931 -0.551 RESID 75 (G): N 112.300 112.300 114.011 -1.711 RESID 75 (G): C 173.100 173.100 174.244 -1.144 RESID 75 (G): CA 44.600 44.600 45.555 -0.955 RESID 75 (G): H 7.930 7.930 8.573 -0.643 RESID 76 (G): N 108.300 108.300 112.898 -4.598 RESID 76 (G): C 173.900 173.900 174.124 -0.224 RESID 76 (G): CA 45.200 45.200 45.886 -0.687 RESID 76 (G): H 8.130 8.130 8.481 -0.351 RESID 77 (T): N 113.400 113.400 117.919 -4.519 RESID 77 (T): HA 4.370 4.370 4.627 -0.257 RESID 77 (T): C 173.800 173.800 172.740 1.060 RESID 77 (T): CA 61.500 61.500 61.606 -0.106 RESID 77 (T): CB 70.400 70.400 69.992 0.408 RESID 77 (T): H 8.020 8.020 7.805 0.215 RESID 78 (D): N 124.600 124.600 122.884 1.716 RESID 78 (D): HA 4.870 4.870 4.719 0.151 RESID 78 (D): CA 52.800 52.800 53.319 -0.519 RESID 78 (D): CB 40.900 40.900 41.112 -0.212 RESID 78 (D): H 8.440 8.440 7.917 0.523 RESID 79 (P): HA 4.440 4.440 4.403 0.037 RESID 79 (P): C 176.100 176.100 176.693 -0.593 RESID 79 (P): CA 63.400 63.400 63.442 -0.042 RESID 79 (P): CB 32.200 32.200 32.047 0.153 N HA C CA CB H RESID 11 (M): -1.815 -0.081 -0.485 0.817 0.476 -0.040 RESID 12 (A): -3.206 -0.105 -0.229 0.386 0.879 -0.231 RESID 13 (D): -5.322 0.106 ----- -0.090 0.241 0.042 RESID 14 (P): ----- -0.075 -0.063 1.333 -0.433 ----- RESID 15 (G): -3.586 ----- -1.619 -1.577 ----- -0.260 RESID 16 (R): 0.834 0.195 -0.856 -1.163 0.884 -0.383 RESID 17 (E): 3.461 -0.028 -0.641 -0.398 0.360 -0.151 RESID 18 (G): 1.295 ----- -0.642 -0.747 ----- 0.354 RESID 19 (H): -1.997 -0.253 -0.762 -0.103 -0.267 0.393 RESID 20 (L): 0.240 -0.066 -0.397 0.438 0.090 -0.087 RESID 21 (E): -0.746 -0.086 -1.313 0.541 -0.306 0.195 RESID 22 (Q): -2.857 -0.025 -0.118 0.195 -0.261 -0.359 RESID 23 (R): 1.651 -0.025 -0.927 0.332 -0.508 0.275 RESID 24 (I): -1.329 -0.502 -0.662 0.677 0.865 0.684 RESID 25 (L): -1.413 -0.044 1.301 0.838 0.057 0.030 RESID 26 (Q): 3.271 0.010 -0.398 0.893 -0.791 0.469 RESID 27 (V): 0.911 -0.045 1.274 0.017 0.597 0.276 RESID 28 (L): -2.019 0.013 1.112 0.497 0.389 0.685 RESID 29 (T): 3.030 -0.036 -0.571 0.581 0.207 0.827 RESID 30 (E): 1.331 -0.195 -0.085 0.725 0.525 0.285 RESID 31 (A): -1.482 -0.062 1.491 1.880 0.700 0.028 RESID 32 (G): -3.358 ----- -1.289 0.991 ----- -0.344 RESID 33 (S): -2.580 0.090 ----- 0.399 -0.783 -0.012 RESID 34 (P): ----- 0.139 0.512 0.286 0.930 ----- RESID 35 (V): 0.762 0.019 -0.625 0.593 1.651 0.955 RESID 36 (K): 0.499 0.490 1.589 0.330 0.642 0.338 RESID 37 (L): -1.414 0.042 -0.049 0.394 0.646 0.667 RESID 38 (A): -2.263 0.200 0.482 0.373 0.770 0.474 RESID 39 (Q): -0.582 0.090 0.012 0.143 -0.532 -0.130 RESID 40 (L): 0.316 -0.079 -0.634 1.263 0.499 -0.242 RESID 41 (V): 1.425 0.126 0.692 -0.658 0.905 0.777 RESID 42 (K): 0.956 0.032 0.818 0.434 1.174 -0.809 RESID 43 (E): -3.346 0.060 0.273 -0.029 1.439 0.687 RESID 44 (C): -3.005 -0.072 -1.176 -0.367 0.261 0.731 RESID 45 (Q): 0.731 -0.089 -1.455 -0.430 0.475 -0.005 RESID 46 (A): -0.842 0.025 ----- -0.542 1.466 -0.205 RESID 47 (P): ----- 0.059 -0.186 -0.787 0.510 ----- RESID 48 (K): -4.530 -0.148 -1.185 0.978 0.418 -0.185 RESID 49 (R): -0.453 0.126 -0.031 0.145 0.153 0.242 RESID 50 (E): -0.345 -0.091 0.071 0.406 1.270 -0.568 RESID 51 (L): -1.118 -0.014 -0.698 0.077 0.956 -0.040 RESID 52 (N): -1.174 0.286 -0.421 -0.389 0.116 0.576 RESID 53 (Q): -1.839 -0.047 0.178 0.614 -0.327 -0.160 RESID 54 (V): 0.081 0.049 -0.008 0.391 0.373 -0.047 RESID 55 (L): 1.152 0.052 -0.054 0.594 -0.389 0.702 RESID 56 (Y): -1.020 -0.088 1.235 2.162 -0.496 0.465 RESID 57 (R): 2.627 0.168 0.374 1.654 -0.682 -0.051 RESID 58 (M): 0.688 -0.044 0.822 0.180 3.111 0.390 RESID 59 (K): 2.764 0.118 1.925 -0.254 0.918 0.798 RESID 60 (K): 5.251 0.050 -0.288 0.702 -0.527 0.109 RESID 61 (E): -0.764 -0.102 -1.152 0.545 0.159 -0.205 RESID 62 (L): -0.452 0.250 -1.345 -0.032 -0.976 0.188 RESID 63 (K): -2.456 0.156 1.263 -1.142 3.013 0.262 RESID 64 (V): -5.594 -0.194 -0.666 -1.156 0.482 -0.428 RESID 65 (S): -1.250 -0.180 -0.815 0.255 -0.425 0.455 RESID 66 (L): -0.119 -0.404 0.525 -0.464 0.424 -0.467 RESID 67 (T): -0.402 -0.303 -0.316 0.987 -1.361 -0.507 RESID 68 (S): 1.036 -0.417 ----- 1.720 -1.692 0.572 RESID 69 (P): ----- -0.138 0.861 1.956 -0.522 ----- RESID 70 (A): 1.958 0.202 -1.529 -0.211 0.957 0.400 RESID 71 (T): 1.057 -0.203 -1.293 0.562 -0.093 0.247 RESID 72 (W): -0.665 -0.229 0.054 0.442 0.027 -0.147 RESID 73 (C): 1.843 0.079 -0.461 0.598 0.577 0.255 RESID 74 (L): 1.265 -0.538 -0.586 2.210 -0.010 -0.551 RESID 75 (G): -1.711 ----- -1.144 -0.955 ----- -0.643 RESID 76 (G): -4.598 ----- -0.224 -0.687 ----- -0.351 RESID 77 (T): -4.519 -0.257 1.060 -0.106 0.408 0.215 RESID 78 (D): 1.716 0.151 ----- -0.519 -0.212 0.523 RESID 79 (P): ----- 0.037 -0.593 -0.042 0.153 ----- DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 64 Average Difference: 0.532 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 65 Average Difference: 0.027 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 65 Average Difference: 0.143 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 70 Average Difference: -0.286 +/- 0.788 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 65 Average Difference: -0.273 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 64 Average Difference: -0.124 +/- 0.420 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.559 0.101 RESID 10 (H): C 175.000 175.000 176.068 -1.068 RESID 10 (H): CA 56.300 56.300 58.471 -2.171 RESID 10 (H): CB 30.200 30.200 29.679 0.521 RESID 11 (M): N 121.500 121.500 123.739 -2.239 RESID 11 (M): HA 4.400 4.400 3.820 0.580 RESID 11 (M): C 175.500 175.500 176.783 -1.283 RESID 11 (M): CA 55.600 55.600 57.372 -1.772 RESID 11 (M): CB 33.100 33.100 31.041 2.059 RESID 11 (M): H 8.220 8.220 8.487 -0.267 RESID 12 (A): N 125.100 125.100 122.400 2.700 RESID 12 (A): HA 4.280 4.280 3.904 0.376 RESID 12 (A): C 177.000 177.000 176.402 0.598 RESID 12 (A): CA 52.400 52.400 53.364 -0.964 RESID 12 (A): CB 19.400 19.400 18.113 1.287 RESID 12 (A): H 8.320 8.320 8.170 0.150 RESID 13 (D): N 120.770 120.770 117.555 3.215 RESID 13 (D): HA 4.860 4.860 4.897 -0.037 RESID 13 (D): CA 52.100 52.100 52.167 -0.067 RESID 13 (D): CB 41.600 41.600 41.445 0.155 RESID 13 (D): H 8.310 8.310 8.190 0.120 RESID 14 (P): HA 4.410 4.410 4.618 -0.208 RESID 14 (P): C 178.000 178.000 178.319 -0.319 RESID 14 (P): CA 64.000 64.000 62.682 1.318 RESID 14 (P): CB 32.100 32.100 32.518 -0.418 RESID 15 (G): N 108.300 108.300 110.023 -1.723 RESID 15 (G): C 174.900 174.900 175.850 -0.950 RESID 15 (G): CA 45.500 45.500 46.597 -1.097 RESID 15 (G): H 8.520 8.520 8.562 -0.042 RESID 16 (R): N 121.700 121.700 121.062 0.638 RESID 16 (R): HA 4.210 4.210 3.992 0.218 RESID 16 (R): C 177.600 177.600 178.454 -0.854 RESID 16 (R): CA 58.000 58.000 59.655 -1.655 RESID 16 (R): CB 30.600 30.600 29.918 0.682 RESID 16 (R): H 8.050 8.050 8.555 -0.505 RESID 17 (E): N 119.900 119.900 119.688 0.212 RESID 17 (E): HA 4.040 4.040 4.061 -0.022 RESID 17 (E): C 178.100 178.100 179.004 -0.904 RESID 17 (E): CA 59.400 59.400 58.742 0.658 RESID 17 (E): CB 29.500 29.500 29.172 0.328 RESID 17 (E): H 8.660 8.660 8.336 0.324 RESID 18 (G): N 108.200 108.200 107.091 1.109 RESID 18 (G): C 175.900 175.900 176.759 -0.859 RESID 18 (G): CA 46.500 46.500 47.142 -0.642 RESID 18 (G): H 8.300 8.300 8.087 0.213 RESID 19 (H): N 120.600 120.600 121.189 -0.589 RESID 19 (H): HA 4.490 4.490 4.522 -0.032 RESID 19 (H): C 177.400 177.400 177.787 -0.387 RESID 19 (H): CA 58.600 58.600 57.844 0.756 RESID 19 (H): CB 29.800 29.800 29.633 0.167 RESID 19 (H): H 8.100 8.100 7.562 0.538 RESID 20 (L): N 121.100 121.100 121.744 -0.644 RESID 20 (L): HA 4.020 4.020 4.063 -0.043 RESID 20 (L): C 178.100 178.100 178.278 -0.178 RESID 20 (L): CA 58.200 58.200 58.001 0.199 RESID 20 (L): CB 41.500 41.500 41.244 0.256 RESID 20 (L): H 8.350 8.350 8.578 -0.228 RESID 21 (E): N 119.400 119.400 120.084 -0.684 RESID 21 (E): HA 3.790 3.790 3.850 -0.060 RESID 21 (E): C 177.600 177.600 178.910 -1.310 RESID 21 (E): CA 60.200 60.200 59.520 0.680 RESID 21 (E): CB 29.300 29.300 29.468 -0.168 RESID 21 (E): H 8.580 8.580 8.328 0.252 RESID 22 (Q): N 115.600 115.600 118.847 -3.247 RESID 22 (Q): HA 3.940 3.940 4.041 -0.101 RESID 22 (Q): C 178.900 178.900 178.637 0.263 RESID 22 (Q): CA 59.100 59.100 58.802 0.298 RESID 22 (Q): CB 28.300 28.300 28.611 -0.311 RESID 22 (Q): H 7.610 7.610 7.886 -0.276 RESID 23 (R): N 120.800 120.800 120.168 0.632 RESID 23 (R): HA 4.120 4.120 4.133 -0.013 RESID 23 (R): C 178.000 178.000 178.855 -0.855 RESID 23 (R): CA 58.300 58.300 58.243 0.057 RESID 23 (R): CB 29.400 29.400 29.589 -0.189 RESID 23 (R): H 8.000 8.000 7.619 0.381 RESID 24 (I): N 120.000 120.000 120.298 -0.298 RESID 24 (I): HA 3.240 3.240 3.559 -0.319 RESID 24 (I): C 177.800 177.800 177.788 0.012 RESID 24 (I): CA 66.100 66.100 65.659 0.441 RESID 24 (I): CB 38.700 38.700 37.722 0.978 RESID 24 (I): H 8.740 8.740 7.960 0.780 RESID 25 (L): N 117.100 117.100 118.940 -1.840 RESID 25 (L): HA 3.830 3.830 3.867 -0.037 RESID 25 (L): C 180.300 180.300 179.192 1.108 RESID 25 (L): CA 58.500 58.500 57.932 0.568 RESID 25 (L): CB 41.300 41.300 41.349 -0.049 RESID 25 (L): H 8.090 8.090 7.891 0.199 RESID 26 (Q): N 122.700 122.700 119.300 3.400 RESID 26 (Q): HA 4.030 4.030 3.981 0.049 RESID 26 (Q): C 178.100 178.100 178.406 -0.306 RESID 26 (Q): CA 59.800 59.800 59.211 0.589 RESID 26 (Q): CB 28.100 28.100 28.649 -0.549 RESID 26 (Q): H 8.230 8.230 7.599 0.631 RESID 27 (V): N 120.700 120.700 120.271 0.429 RESID 27 (V): HA 3.680 3.680 3.707 -0.027 RESID 27 (V): C 179.600 179.600 178.577 1.023 RESID 27 (V): CA 66.400 66.400 66.931 -0.531 RESID 27 (V): CB 31.700 31.700 31.527 0.173 RESID 27 (V): H 8.330 8.330 7.810 0.520 RESID 28 (L): N 117.500 117.500 118.879 -1.379 RESID 28 (L): HA 4.130 4.130 4.143 -0.013 RESID 28 (L): C 180.500 180.500 179.718 0.782 RESID 28 (L): CA 58.200 58.200 57.410 0.790 RESID 28 (L): CB 41.800 41.800 41.464 0.336 RESID 28 (L): H 8.650 8.650 7.684 0.966 RESID 29 (T): N 118.000 118.000 114.743 3.257 RESID 29 (T): HA 3.960 3.960 3.971 -0.011 RESID 29 (T): C 176.500 176.500 175.936 0.564 RESID 29 (T): CA 67.000 67.000 66.402 0.598 RESID 29 (T): CB 68.800 68.800 68.931 -0.131 RESID 29 (T): H 8.450 8.450 8.036 0.414 RESID 30 (E): N 121.400 121.400 119.577 1.823 RESID 30 (E): HA 3.980 3.980 4.040 -0.060 RESID 30 (E): C 178.300 178.300 178.124 0.176 RESID 30 (E): CA 58.900 58.900 58.584 0.317 RESID 30 (E): CB 29.500 29.500 29.638 -0.138 RESID 30 (E): H 8.290 8.290 7.841 0.449 RESID 31 (A): N 119.000 119.000 120.618 -1.618 RESID 31 (A): HA 4.160 4.160 4.268 -0.108 RESID 31 (A): C 180.300 180.300 178.692 1.608 RESID 31 (A): CA 54.800 54.800 52.905 1.895 RESID 31 (A): CB 20.000 20.000 19.329 0.671 RESID 31 (A): H 7.850 7.850 7.721 0.129 RESID 32 (G): N 102.900 102.900 105.970 -3.070 RESID 32 (G): C 172.700 172.700 174.071 -1.371 RESID 32 (G): CA 46.600 46.600 45.841 0.759 RESID 32 (G): H 7.560 7.560 8.086 -0.526 RESID 33 (S): N 112.300 112.300 114.721 -2.421 RESID 33 (S): HA 4.920 4.920 4.740 0.180 RESID 33 (S): CA 56.600 56.600 55.938 0.661 RESID 33 (S): CB 63.900 63.900 65.388 -1.488 RESID 33 (S): H 7.440 7.440 7.553 -0.113 RESID 34 (P): HA 4.720 4.720 4.465 0.255 RESID 34 (P): C 176.700 176.700 176.195 0.505 RESID 34 (P): CA 63.500 63.500 63.164 0.336 RESID 34 (P): CB 32.600 32.600 31.379 1.221 RESID 35 (V): N 125.100 125.100 126.058 -0.958 RESID 35 (V): HA 4.310 4.310 4.201 0.109 RESID 35 (V): C 175.300 175.300 175.844 -0.544 RESID 35 (V): CA 61.700 61.700 61.350 0.350 RESID 35 (V): CB 35.700 35.700 33.353 2.347 RESID 35 (V): H 9.670 9.670 8.806 0.864 RESID 36 (K): N 125.900 125.900 126.406 -0.506 RESID 36 (K): HA 4.830 4.830 4.238 0.592 RESID 36 (K): C 179.100 179.100 177.410 1.690 RESID 36 (K): CA 56.600 56.600 56.899 -0.299 RESID 36 (K): CB 33.400 33.400 33.064 0.336 RESID 36 (K): H 8.850 8.850 8.590 0.260 RESID 37 (L): N 124.400 124.400 125.106 -0.706 RESID 37 (L): HA 4.130 4.130 4.066 0.064 RESID 37 (L): C 177.900 177.900 178.011 -0.111 RESID 37 (L): CA 58.700 58.700 58.244 0.456 RESID 37 (L): CB 42.400 42.400 41.648 0.753 RESID 37 (L): H 9.150 9.150 8.661 0.489 RESID 38 (A): N 117.400 117.400 119.451 -2.051 RESID 38 (A): HA 4.040 4.040 3.850 0.190 RESID 38 (A): C 180.300 180.300 179.933 0.367 RESID 38 (A): CA 55.700 55.700 55.333 0.367 RESID 38 (A): CB 18.700 18.700 17.933 0.767 RESID 38 (A): H 8.850 8.850 8.359 0.491 RESID 39 (Q): N 117.200 117.200 118.372 -1.172 RESID 39 (Q): HA 4.260 4.260 4.139 0.121 RESID 39 (Q): C 178.200 178.200 178.261 -0.061 RESID 39 (Q): CA 58.200 58.200 58.182 0.018 RESID 39 (Q): CB 28.200 28.200 28.740 -0.540 RESID 39 (Q): H 7.360 7.360 7.529 -0.169 RESID 40 (L): N 120.800 120.800 120.895 -0.095 RESID 40 (L): HA 3.980 3.980 3.906 0.074 RESID 40 (L): C 178.600 178.600 178.978 -0.378 RESID 40 (L): CA 58.900 58.900 58.164 0.736 RESID 40 (L): CB 42.200 42.200 41.736 0.464 RESID 40 (L): H 7.770 7.770 8.255 -0.485 RESID 41 (V): N 120.700 120.700 118.418 2.282 RESID 41 (V): HA 3.800 3.800 3.594 0.206 RESID 41 (V): C 178.800 178.800 178.021 0.779 RESID 41 (V): CA 66.100 66.100 67.357 -1.257 RESID 41 (V): CB 32.500 32.500 31.371 1.129 RESID 41 (V): H 8.600 8.600 8.075 0.525 RESID 42 (K): N 118.200 118.200 117.565 0.635 RESID 42 (K): HA 4.070 4.070 4.077 -0.007 RESID 42 (K): C 179.400 179.400 178.699 0.701 RESID 42 (K): CA 59.300 59.300 58.901 0.399 RESID 42 (K): CB 33.000 33.000 31.837 1.163 RESID 42 (K): H 7.030 7.030 7.591 -0.561 RESID 43 (E): N 116.100 116.100 119.938 -3.838 RESID 43 (E): HA 4.270 4.270 4.169 0.101 RESID 43 (E): C 179.200 179.200 178.490 0.710 RESID 43 (E): CA 58.800 58.800 58.517 0.283 RESID 43 (E): CB 31.200 31.200 29.637 1.563 RESID 43 (E): H 8.530 8.530 8.071 0.459 RESID 44 (C): N 113.600 113.600 115.148 -1.548 RESID 44 (C): HA 4.270 4.270 4.281 -0.011 RESID 44 (C): C 173.500 173.500 175.055 -1.555 RESID 44 (C): CA 60.200 60.200 59.907 0.293 RESID 44 (C): CB 28.100 28.100 29.383 -1.283 RESID 44 (C): H 8.740 8.740 7.927 0.813 RESID 45 (Q): N 114.900 114.900 115.964 -1.064 RESID 45 (Q): HA 3.890 3.890 3.853 0.037 RESID 45 (Q): C 173.500 173.500 174.496 -0.996 RESID 45 (Q): CA 56.500 56.500 56.339 0.161 RESID 45 (Q): CB 26.300 26.300 26.161 0.139 RESID 45 (Q): H 7.630 7.630 7.822 -0.192 RESID 46 (A): N 120.400 120.400 120.990 -0.590 RESID 46 (A): HA 4.890 4.890 4.860 0.030 RESID 46 (A): CA 49.100 49.100 49.745 -0.645 RESID 46 (A): CB 21.900 21.900 20.942 0.958 RESID 46 (A): H 7.300 7.300 7.651 -0.351 RESID 47 (P): HA 4.560 4.560 4.565 -0.005 RESID 47 (P): C 177.600 177.600 177.690 -0.090 RESID 47 (P): CA 61.900 61.900 62.532 -0.632 RESID 47 (P): CB 33.000 33.000 32.673 0.327 RESID 48 (K): N 121.800 121.800 125.048 -3.248 RESID 48 (K): HA 3.680 3.680 3.831 -0.151 RESID 48 (K): C 177.400 177.400 178.422 -1.022 RESID 48 (K): CA 61.000 61.000 60.051 0.949 RESID 48 (K): CB 32.900 32.900 32.367 0.533 RESID 48 (K): H 8.760 8.760 8.949 -0.189 RESID 49 (R): N 116.400 116.400 117.079 -0.679 RESID 49 (R): HA 4.140 4.140 4.081 0.059 RESID 49 (R): C 178.700 178.700 178.913 -0.213 RESID 49 (R): CA 59.700 59.700 58.810 0.890 RESID 49 (R): CB 29.900 29.900 29.166 0.734 RESID 49 (R): H 8.730 8.730 8.477 0.253 RESID 50 (E): N 119.200 119.200 119.976 -0.776 RESID 50 (E): HA 4.060 4.060 4.090 -0.030 RESID 50 (E): C 178.800 178.800 178.851 -0.051 RESID 50 (E): CA 59.100 59.100 58.809 0.291 RESID 50 (E): CB 30.300 30.300 28.907 1.393 RESID 50 (E): H 7.080 7.080 7.702 -0.622 RESID 51 (L): N 118.900 118.900 119.616 -0.716 RESID 51 (L): HA 3.740 3.740 3.705 0.035 RESID 51 (L): C 178.400 178.400 178.609 -0.209 RESID 51 (L): CA 58.200 58.200 58.425 -0.225 RESID 51 (L): CB 42.300 42.300 41.337 0.963 RESID 51 (L): H 8.090 8.090 7.952 0.138 RESID 52 (N): N 116.000 116.000 116.678 -0.678 RESID 52 (N): HA 4.550 4.550 4.097 0.453 RESID 52 (N): C 177.600 177.600 177.713 -0.113 RESID 52 (N): CA 56.000 56.000 56.763 -0.763 RESID 52 (N): CB 38.100 38.100 38.610 -0.510 RESID 52 (N): H 8.760 8.760 8.153 0.607 RESID 53 (Q): N 117.500 117.500 118.754 -1.254 RESID 53 (Q): HA 4.090 4.090 4.114 -0.024 RESID 53 (Q): C 179.000 179.000 178.801 0.199 RESID 53 (Q): CA 59.400 59.400 58.723 0.677 RESID 53 (Q): CB 28.500 28.500 28.815 -0.315 RESID 53 (Q): H 7.410 7.410 7.528 -0.118 RESID 54 (V): N 120.100 120.100 120.077 0.023 RESID 54 (V): HA 3.660 3.660 3.640 0.020 RESID 54 (V): C 177.700 177.700 177.844 -0.144 RESID 54 (V): CA 66.500 66.500 66.460 0.040 RESID 54 (V): CB 32.000 32.000 31.398 0.602 RESID 54 (V): H 7.440 7.440 7.460 -0.020 RESID 55 (L): N 122.100 122.100 120.023 2.077 RESID 55 (L): HA 3.410 3.410 3.408 0.002 RESID 55 (L): C 178.800 178.800 178.933 -0.133 RESID 55 (L): CA 58.400 58.400 57.768 0.632 RESID 55 (L): CB 40.400 40.400 40.502 -0.102 RESID 55 (L): H 8.810 8.810 8.084 0.726 RESID 56 (Y): N 115.000 115.000 114.943 0.057 RESID 56 (Y): HA 4.150 4.150 4.349 -0.199 RESID 56 (Y): C 179.400 179.400 178.122 1.278 RESID 56 (Y): CA 63.500 63.500 61.351 2.149 RESID 56 (Y): CB 37.200 37.200 37.810 -0.610 RESID 56 (Y): H 8.290 8.290 7.466 0.824 RESID 57 (R): N 123.200 123.200 120.769 2.431 RESID 57 (R): HA 4.200 4.200 4.113 0.087 RESID 57 (R): C 178.600 178.600 178.516 0.084 RESID 57 (R): CA 60.200 60.200 59.069 1.131 RESID 57 (R): CB 28.900 28.900 30.405 -1.505 RESID 57 (R): H 7.400 7.400 7.668 -0.268 RESID 58 (M): N 119.100 119.100 116.612 2.488 RESID 58 (M): HA 4.000 4.000 4.651 -0.651 RESID 58 (M): C 178.700 178.700 177.540 1.160 RESID 58 (M): CA 59.600 59.600 58.367 1.233 RESID 58 (M): CB 35.400 35.400 32.402 2.998 RESID 58 (M): H 8.710 8.710 8.355 0.355 RESID 59 (K): N 123.100 123.100 120.834 2.266 RESID 59 (K): HA 4.460 4.460 4.452 0.008 RESID 59 (K): C 180.900 180.900 179.519 1.381 RESID 59 (K): CA 59.200 59.200 59.559 -0.359 RESID 59 (K): CB 33.400 33.400 32.390 1.010 RESID 59 (K): H 8.870 8.870 7.914 0.956 RESID 60 (K): N 123.700 123.700 119.365 4.335 RESID 60 (K): HA 4.230 4.230 4.175 0.055 RESID 60 (K): C 178.200 178.200 178.313 -0.113 RESID 60 (K): CA 59.400 59.400 58.802 0.598 RESID 60 (K): CB 32.000 32.000 32.483 -0.484 RESID 60 (K): H 7.690 7.690 7.628 0.062 RESID 61 (E): N 116.100 116.100 116.134 -0.034 RESID 61 (E): HA 4.220 4.220 4.278 -0.058 RESID 61 (E): C 175.100 175.100 176.020 -0.920 RESID 61 (E): CA 56.200 56.200 56.425 -0.225 RESID 61 (E): CB 30.000 30.000 29.685 0.315 RESID 61 (E): H 7.560 7.560 7.659 -0.099 RESID 62 (L): N 114.000 114.000 115.920 -1.920 RESID 62 (L): HA 4.210 4.210 4.009 0.201 RESID 62 (L): C 176.500 176.500 177.335 -0.835 RESID 62 (L): CA 56.300 56.300 56.417 -0.117 RESID 62 (L): CB 37.900 37.900 39.061 -1.161 RESID 62 (L): H 7.980 7.980 7.824 0.156 RESID 63 (K): N 115.300 115.300 117.764 -2.464 RESID 63 (K): HA 4.260 4.260 4.082 0.178 RESID 63 (K): C 178.000 178.000 176.620 1.380 RESID 63 (K): CA 58.000 58.000 59.175 -1.175 RESID 63 (K): CB 36.200 36.200 33.223 2.977 RESID 63 (K): H 8.370 8.370 8.174 0.196 RESID 64 (V): N 107.100 107.100 112.664 -5.564 RESID 64 (V): HA 5.170 5.170 5.159 0.011 RESID 64 (V): C 174.300 174.300 174.562 -0.262 RESID 64 (V): CA 58.400 58.400 59.664 -1.264 RESID 64 (V): CB 36.500 36.500 36.005 0.494 RESID 64 (V): H 7.050 7.050 7.503 -0.453 RESID 65 (S): N 114.600 114.600 115.831 -1.231 RESID 65 (S): HA 4.740 4.740 4.845 -0.105 RESID 65 (S): C 171.400 171.400 172.453 -1.053 RESID 65 (S): CA 57.500 57.500 57.157 0.343 RESID 65 (S): CB 66.300 66.300 65.911 0.389 RESID 65 (S): H 9.120 9.120 8.567 0.553 RESID 66 (L): N 125.800 125.800 124.998 0.802 RESID 66 (L): HA 4.270 4.270 4.457 -0.187 RESID 66 (L): C 177.600 177.600 176.724 0.876 RESID 66 (L): CA 53.400 53.400 53.498 -0.098 RESID 66 (L): CB 43.200 43.200 42.544 0.656 RESID 66 (L): H 8.160 8.160 8.533 -0.373 RESID 67 (T): N 119.200 119.200 119.363 -0.163 RESID 67 (T): HA 4.080 4.080 4.395 -0.315 RESID 67 (T): C 174.700 174.700 175.162 -0.462 RESID 67 (T): CA 63.400 63.400 63.010 0.390 RESID 67 (T): CB 68.200 68.200 69.938 -1.738 RESID 67 (T): H 8.220 8.220 8.565 -0.345 RESID 68 (S): N 118.100 118.100 116.535 1.565 RESID 68 (S): HA 4.480 4.480 4.835 -0.355 RESID 68 (S): CA 57.600 57.600 56.433 1.167 RESID 68 (S): CB 62.000 62.000 64.017 -2.017 RESID 68 (S): H 8.060 8.060 7.513 0.547 RESID 69 (P): HA 4.090 4.090 4.174 -0.084 RESID 69 (P): C 177.700 177.700 176.523 1.177 RESID 69 (P): CA 66.100 66.100 64.426 1.674 RESID 69 (P): CB 30.900 30.900 31.147 -0.247 RESID 70 (A): N 126.100 126.100 124.472 1.628 RESID 70 (A): HA 4.080 4.080 3.895 0.185 RESID 70 (A): C 174.500 174.500 175.970 -1.470 RESID 70 (A): CA 53.100 53.100 53.394 -0.294 RESID 70 (A): CB 18.800 18.800 17.869 0.931 RESID 70 (A): H 8.920 8.920 8.453 0.467 RESID 71 (T): N 115.800 115.800 114.764 1.036 RESID 71 (T): HA 4.770 4.770 4.845 -0.075 RESID 71 (T): C 171.600 171.600 172.687 -1.087 RESID 71 (T): CA 63.400 63.400 62.341 1.059 RESID 71 (T): CB 70.000 70.000 69.498 0.502 RESID 71 (T): H 7.740 7.740 7.505 0.235 RESID 72 (W): N 126.400 126.400 127.743 -1.343 RESID 72 (W): HA 5.400 5.400 5.538 -0.138 RESID 72 (W): C 175.000 175.000 175.382 -0.382 RESID 72 (W): CA 56.200 56.200 55.709 0.491 RESID 72 (W): CB 33.500 33.500 32.427 1.073 RESID 72 (W): H 8.750 8.750 9.192 -0.442 RESID 73 (C): N 117.700 117.700 119.764 -2.064 RESID 73 (C): HA 5.040 5.040 4.874 0.166 RESID 73 (C): C 173.000 173.000 173.585 -0.585 RESID 73 (C): CA 56.300 56.300 55.711 0.589 RESID 73 (C): CB 32.100 32.100 31.013 1.087 RESID 73 (C): H 9.440 9.440 9.160 0.280 RESID 74 (L): N 124.100 124.100 125.035 -0.935 RESID 74 (L): HA 4.220 4.220 4.270 -0.050 RESID 74 (L): C 177.200 177.200 176.645 0.555 RESID 74 (L): CA 56.600 56.600 55.926 0.674 RESID 74 (L): CB 43.200 43.200 41.840 1.360 RESID 74 (L): H 8.380 8.380 8.736 -0.356 RESID 75 (G): N 112.300 112.300 114.544 -2.244 RESID 75 (G): C 173.100 173.100 174.753 -1.653 RESID 75 (G): CA 44.600 44.600 45.712 -1.112 RESID 75 (G): H 7.930 7.930 8.159 -0.229 RESID 76 (G): N 108.300 108.300 110.414 -2.114 RESID 76 (G): C 173.900 173.900 174.008 -0.108 RESID 76 (G): CA 45.200 45.200 44.236 0.964 RESID 76 (G): H 8.130 8.130 7.670 0.460 RESID 77 (T): N 113.400 113.400 120.325 -6.925 RESID 77 (T): HA 4.370 4.370 3.961 0.409 RESID 77 (T): C 173.800 173.800 174.499 -0.699 RESID 77 (T): CA 61.500 61.500 63.496 -1.996 RESID 77 (T): CB 70.400 70.400 68.970 1.430 RESID 77 (T): H 8.020 8.020 7.776 0.244 RESID 78 (D): N 124.600 124.600 129.141 -4.541 RESID 78 (D): HA 4.870 4.870 4.671 0.199 RESID 78 (D): CA 52.800 52.800 53.224 -0.424 RESID 78 (D): CB 40.900 40.900 41.244 -0.344 RESID 78 (D): H 8.440 8.440 8.338 0.102 RESID 79 (P): HA 4.440 4.440 4.533 -0.093 RESID 79 (P): C 176.100 176.100 176.031 0.069 RESID 79 (P): CA 63.400 63.400 62.798 0.602 RESID 79 (P): CB 32.200 32.200 30.824 1.376 N HA C CA CB H RESID 11 (M): -2.239 0.580 -1.283 -1.772 2.059 -0.267 RESID 12 (A): 2.700 0.376 0.598 -0.964 1.287 0.150 RESID 13 (D): 3.215 -0.037 ----- -0.067 0.155 0.120 RESID 14 (P): ----- -0.208 -0.319 1.318 -0.418 ----- RESID 15 (G): -1.723 ----- -0.950 -1.097 ----- -0.042 RESID 16 (R): 0.638 0.218 -0.854 -1.655 0.682 -0.505 RESID 17 (E): 0.212 -0.022 -0.904 0.658 0.328 0.324 RESID 18 (G): 1.109 ----- -0.859 -0.642 ----- 0.213 RESID 19 (H): -0.589 -0.032 -0.387 0.756 0.167 0.538 RESID 20 (L): -0.644 -0.043 -0.178 0.199 0.256 -0.228 RESID 21 (E): -0.684 -0.060 -1.310 0.680 -0.168 0.252 RESID 22 (Q): -3.247 -0.101 0.263 0.298 -0.311 -0.276 RESID 23 (R): 0.632 -0.013 -0.855 0.057 -0.189 0.381 RESID 24 (I): -0.298 -0.319 0.012 0.441 0.978 0.780 RESID 25 (L): -1.840 -0.037 1.108 0.568 -0.049 0.199 RESID 26 (Q): 3.400 0.049 -0.306 0.589 -0.549 0.631 RESID 27 (V): 0.429 -0.027 1.023 -0.531 0.173 0.520 RESID 28 (L): -1.379 -0.013 0.782 0.790 0.336 0.966 RESID 29 (T): 3.257 -0.011 0.564 0.598 -0.131 0.414 RESID 30 (E): 1.823 -0.060 0.176 0.317 -0.138 0.449 RESID 31 (A): -1.618 -0.108 1.608 1.895 0.671 0.129 RESID 32 (G): -3.070 ----- -1.371 0.759 ----- -0.526 RESID 33 (S): -2.421 0.180 ----- 0.661 -1.488 -0.113 RESID 34 (P): ----- 0.255 0.505 0.336 1.221 ----- RESID 35 (V): -0.958 0.109 -0.544 0.350 2.347 0.864 RESID 36 (K): -0.506 0.592 1.690 -0.299 0.336 0.260 RESID 37 (L): -0.706 0.064 -0.111 0.456 0.753 0.489 RESID 38 (A): -2.051 0.190 0.367 0.367 0.767 0.491 RESID 39 (Q): -1.172 0.121 -0.061 0.018 -0.540 -0.169 RESID 40 (L): -0.095 0.074 -0.378 0.736 0.464 -0.485 RESID 41 (V): 2.282 0.206 0.779 -1.257 1.129 0.525 RESID 42 (K): 0.635 -0.007 0.701 0.399 1.163 -0.561 RESID 43 (E): -3.838 0.101 0.710 0.283 1.563 0.459 RESID 44 (C): -1.548 -0.011 -1.555 0.293 -1.283 0.813 RESID 45 (Q): -1.064 0.037 -0.996 0.161 0.139 -0.192 RESID 46 (A): -0.590 0.030 ----- -0.645 0.958 -0.351 RESID 47 (P): ----- -0.005 -0.090 -0.632 0.327 ----- RESID 48 (K): -3.248 -0.151 -1.022 0.949 0.533 -0.189 RESID 49 (R): -0.679 0.059 -0.213 0.890 0.734 0.253 RESID 50 (E): -0.776 -0.030 -0.051 0.291 1.393 -0.622 RESID 51 (L): -0.716 0.035 -0.209 -0.225 0.963 0.138 RESID 52 (N): -0.678 0.453 -0.113 -0.763 -0.510 0.607 RESID 53 (Q): -1.254 -0.024 0.199 0.677 -0.315 -0.118 RESID 54 (V): 0.023 0.020 -0.144 0.040 0.602 -0.020 RESID 55 (L): 2.077 0.002 -0.133 0.632 -0.102 0.726 RESID 56 (Y): 0.057 -0.199 1.278 2.149 -0.610 0.824 RESID 57 (R): 2.431 0.087 0.084 1.131 -1.505 -0.268 RESID 58 (M): 2.488 -0.651 1.160 1.233 2.998 0.355 RESID 59 (K): 2.266 0.008 1.381 -0.359 1.010 0.956 RESID 60 (K): 4.335 0.055 -0.113 0.598 -0.484 0.062 RESID 61 (E): -0.034 -0.058 -0.920 -0.225 0.315 -0.099 RESID 62 (L): -1.920 0.201 -0.835 -0.117 -1.161 0.156 RESID 63 (K): -2.464 0.178 1.380 -1.175 2.977 0.196 RESID 64 (V): -5.564 0.011 -0.262 -1.264 0.494 -0.453 RESID 65 (S): -1.231 -0.105 -1.053 0.343 0.389 0.553 RESID 66 (L): 0.802 -0.187 0.876 -0.098 0.656 -0.373 RESID 67 (T): -0.163 -0.315 -0.462 0.390 -1.738 -0.345 RESID 68 (S): 1.565 -0.355 ----- 1.167 -2.017 0.547 RESID 69 (P): ----- -0.084 1.177 1.674 -0.247 ----- RESID 70 (A): 1.628 0.185 -1.470 -0.294 0.931 0.467 RESID 71 (T): 1.036 -0.075 -1.087 1.059 0.502 0.235 RESID 72 (W): -1.343 -0.138 -0.382 0.491 1.073 -0.442 RESID 73 (C): -2.064 0.166 -0.585 0.589 1.087 0.280 RESID 74 (L): -0.935 -0.050 0.555 0.674 1.360 -0.356 RESID 75 (G): -2.244 ----- -1.653 -1.112 ----- -0.229 RESID 76 (G): -2.114 ----- -0.108 0.964 ----- 0.460 RESID 77 (T): -6.925 0.409 -0.699 -1.996 1.430 0.244 RESID 78 (D): -4.541 0.199 ----- -0.424 -0.344 0.102 RESID 79 (P): ----- -0.093 0.069 0.602 1.376 ----- DATA CS_STAT_INFO N RMS: 2.195 ppm Count: 64 Average Difference: 0.502 +/- 2.154 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 65 Average Difference: -0.026 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 65 Average Difference: 0.105 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 70 Average Difference: -0.154 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 65 Average Difference: -0.389 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 64 Average Difference: -0.155 +/- 0.419 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.644 0.016 RESID 10 (H): C 175.000 175.000 175.623 -0.623 RESID 10 (H): CA 56.300 56.300 55.422 0.878 RESID 10 (H): CB 30.200 30.200 27.609 2.591 RESID 11 (M): N 121.500 121.500 121.319 0.181 RESID 11 (M): HA 4.400 4.400 3.931 0.469 RESID 11 (M): C 175.500 175.500 174.837 0.663 RESID 11 (M): CA 55.600 55.600 57.626 -2.026 RESID 11 (M): CB 33.100 33.100 31.839 1.261 RESID 11 (M): H 8.220 8.220 8.404 -0.184 RESID 12 (A): N 125.100 125.100 121.469 3.631 RESID 12 (A): HA 4.280 4.280 4.264 0.016 RESID 12 (A): C 177.000 177.000 174.593 2.407 RESID 12 (A): CA 52.400 52.400 51.158 1.242 RESID 12 (A): CB 19.400 19.400 21.002 -1.601 RESID 12 (A): H 8.320 8.320 7.489 0.831 RESID 13 (D): N 120.770 120.770 120.575 0.195 RESID 13 (D): HA 4.860 4.860 4.687 0.173 RESID 13 (D): CA 52.100 52.100 53.237 -1.137 RESID 13 (D): CB 41.600 41.600 41.531 0.070 RESID 13 (D): H 8.310 8.310 8.156 0.154 RESID 14 (P): HA 4.410 4.410 4.364 0.046 RESID 14 (P): C 178.000 178.000 176.395 1.605 RESID 14 (P): CA 64.000 64.000 62.856 1.144 RESID 14 (P): CB 32.100 32.100 30.670 1.430 RESID 15 (G): N 108.300 108.300 110.650 -2.350 RESID 15 (G): C 174.900 174.900 175.494 -0.594 RESID 15 (G): CA 45.500 45.500 45.492 0.008 RESID 15 (G): H 8.520 8.520 8.230 0.290 RESID 16 (R): N 121.700 121.700 123.884 -2.184 RESID 16 (R): HA 4.210 4.210 3.900 0.310 RESID 16 (R): C 177.600 177.600 177.837 -0.237 RESID 16 (R): CA 58.000 58.000 57.943 0.057 RESID 16 (R): CB 30.600 30.600 29.817 0.783 RESID 16 (R): H 8.050 8.050 8.691 -0.641 RESID 17 (E): N 119.900 119.900 120.076 -0.176 RESID 17 (E): HA 4.040 4.040 3.994 0.046 RESID 17 (E): C 178.100 178.100 178.579 -0.479 RESID 17 (E): CA 59.400 59.400 59.505 -0.105 RESID 17 (E): CB 29.500 29.500 29.133 0.367 RESID 17 (E): H 8.660 8.660 7.659 1.001 RESID 18 (G): N 108.200 108.200 105.877 2.323 RESID 18 (G): C 175.900 175.900 175.970 -0.070 RESID 18 (G): CA 46.500 46.500 47.072 -0.572 RESID 18 (G): H 8.300 8.300 8.545 -0.245 RESID 19 (H): N 120.600 120.600 123.151 -2.551 RESID 19 (H): HA 4.490 4.490 4.610 -0.120 RESID 19 (H): C 177.400 177.400 177.547 -0.147 RESID 19 (H): CA 58.600 58.600 58.729 -0.129 RESID 19 (H): CB 29.800 29.800 30.247 -0.447 RESID 19 (H): H 8.100 8.100 7.677 0.423 RESID 20 (L): N 121.100 121.100 120.388 0.712 RESID 20 (L): HA 4.020 4.020 4.082 -0.062 RESID 20 (L): C 178.100 178.100 178.172 -0.072 RESID 20 (L): CA 58.200 58.200 57.894 0.306 RESID 20 (L): CB 41.500 41.500 41.328 0.172 RESID 20 (L): H 8.350 8.350 8.662 -0.312 RESID 21 (E): N 119.400 119.400 120.171 -0.771 RESID 21 (E): HA 3.790 3.790 3.845 -0.055 RESID 21 (E): C 177.600 177.600 178.766 -1.166 RESID 21 (E): CA 60.200 60.200 59.797 0.403 RESID 21 (E): CB 29.300 29.300 29.559 -0.260 RESID 21 (E): H 8.580 8.580 8.274 0.306 RESID 22 (Q): N 115.600 115.600 117.723 -2.123 RESID 22 (Q): HA 3.940 3.940 3.964 -0.024 RESID 22 (Q): C 178.900 178.900 178.772 0.128 RESID 22 (Q): CA 59.100 59.100 58.551 0.549 RESID 22 (Q): CB 28.300 28.300 28.614 -0.315 RESID 22 (Q): H 7.610 7.610 7.854 -0.244 RESID 23 (R): N 120.800 120.800 120.598 0.202 RESID 23 (R): HA 4.120 4.120 4.106 0.014 RESID 23 (R): C 178.000 178.000 178.523 -0.523 RESID 23 (R): CA 58.300 58.300 57.761 0.539 RESID 23 (R): CB 29.400 29.400 29.488 -0.088 RESID 23 (R): H 8.000 8.000 7.641 0.359 RESID 24 (I): N 120.000 120.000 120.407 -0.407 RESID 24 (I): HA 3.240 3.240 3.567 -0.327 RESID 24 (I): C 177.800 177.800 177.715 0.085 RESID 24 (I): CA 66.100 66.100 65.625 0.475 RESID 24 (I): CB 38.700 38.700 37.749 0.951 RESID 24 (I): H 8.740 8.740 7.880 0.860 RESID 25 (L): N 117.100 117.100 118.727 -1.627 RESID 25 (L): HA 3.830 3.830 3.840 -0.010 RESID 25 (L): C 180.300 180.300 178.957 1.343 RESID 25 (L): CA 58.500 58.500 57.827 0.673 RESID 25 (L): CB 41.300 41.300 41.167 0.133 RESID 25 (L): H 8.090 8.090 8.016 0.074 RESID 26 (Q): N 122.700 122.700 119.275 3.425 RESID 26 (Q): HA 4.030 4.030 3.982 0.048 RESID 26 (Q): C 178.100 178.100 178.517 -0.417 RESID 26 (Q): CA 59.800 59.800 59.261 0.539 RESID 26 (Q): CB 28.100 28.100 28.657 -0.557 RESID 26 (Q): H 8.230 8.230 7.522 0.708 RESID 27 (V): N 120.700 120.700 120.129 0.571 RESID 27 (V): HA 3.680 3.680 3.716 -0.036 RESID 27 (V): C 179.600 179.600 178.616 0.984 RESID 27 (V): CA 66.400 66.400 66.877 -0.477 RESID 27 (V): CB 31.700 31.700 31.536 0.164 RESID 27 (V): H 8.330 8.330 7.947 0.383 RESID 28 (L): N 117.500 117.500 119.456 -1.956 RESID 28 (L): HA 4.130 4.130 4.121 0.009 RESID 28 (L): C 180.500 180.500 179.789 0.711 RESID 28 (L): CA 58.200 58.200 57.615 0.585 RESID 28 (L): CB 41.800 41.800 41.476 0.324 RESID 28 (L): H 8.650 8.650 7.934 0.716 RESID 29 (T): N 118.000 118.000 114.935 3.065 RESID 29 (T): HA 3.960 3.960 4.129 -0.169 RESID 29 (T): C 176.500 176.500 176.197 0.303 RESID 29 (T): CA 67.000 67.000 66.004 0.996 RESID 29 (T): CB 68.800 68.800 68.743 0.057 RESID 29 (T): H 8.450 8.450 7.887 0.563 RESID 30 (E): N 121.400 121.400 120.308 1.092 RESID 30 (E): HA 3.980 3.980 4.143 -0.163 RESID 30 (E): C 178.300 178.300 178.186 0.114 RESID 30 (E): CA 58.900 58.900 58.385 0.515 RESID 30 (E): CB 29.500 29.500 29.649 -0.149 RESID 30 (E): H 8.290 8.290 8.105 0.185 RESID 31 (A): N 119.000 119.000 120.502 -1.502 RESID 31 (A): HA 4.160 4.160 4.245 -0.085 RESID 31 (A): C 180.300 180.300 178.508 1.792 RESID 31 (A): CA 54.800 54.800 52.692 2.108 RESID 31 (A): CB 20.000 20.000 19.286 0.714 RESID 31 (A): H 7.850 7.850 7.707 0.143 RESID 32 (G): N 102.900 102.900 106.778 -3.878 RESID 32 (G): C 172.700 172.700 173.856 -1.156 RESID 32 (G): CA 46.600 46.600 45.358 1.242 RESID 32 (G): H 7.560 7.560 8.173 -0.613 RESID 33 (S): N 112.300 112.300 115.050 -2.750 RESID 33 (S): HA 4.920 4.920 4.802 0.118 RESID 33 (S): CA 56.600 56.600 55.741 0.859 RESID 33 (S): CB 63.900 63.900 64.298 -0.398 RESID 33 (S): H 7.440 7.440 7.535 -0.095 RESID 34 (P): HA 4.720 4.720 4.575 0.145 RESID 34 (P): C 176.700 176.700 176.466 0.234 RESID 34 (P): CA 63.500 63.500 63.236 0.264 RESID 34 (P): CB 32.600 32.600 31.622 0.978 RESID 35 (V): N 125.100 125.100 125.658 -0.558 RESID 35 (V): HA 4.310 4.310 4.372 -0.062 RESID 35 (V): C 175.300 175.300 175.945 -0.645 RESID 35 (V): CA 61.700 61.700 61.095 0.605 RESID 35 (V): CB 35.700 35.700 33.356 2.344 RESID 35 (V): H 9.670 9.670 8.536 1.134 RESID 36 (K): N 125.900 125.900 126.583 -0.683 RESID 36 (K): HA 4.830 4.830 4.379 0.451 RESID 36 (K): C 179.100 179.100 177.400 1.700 RESID 36 (K): CA 56.600 56.600 57.049 -0.449 RESID 36 (K): CB 33.400 33.400 33.182 0.218 RESID 36 (K): H 8.850 8.850 8.356 0.494 RESID 37 (L): N 124.400 124.400 124.720 -0.320 RESID 37 (L): HA 4.130 4.130 4.097 0.033 RESID 37 (L): C 177.900 177.900 177.942 -0.042 RESID 37 (L): CA 58.700 58.700 58.130 0.570 RESID 37 (L): CB 42.400 42.400 41.843 0.557 RESID 37 (L): H 9.150 9.150 8.698 0.452 RESID 38 (A): N 117.400 117.400 121.036 -3.636 RESID 38 (A): HA 4.040 4.040 3.826 0.214 RESID 38 (A): C 180.300 180.300 179.749 0.551 RESID 38 (A): CA 55.700 55.700 55.109 0.591 RESID 38 (A): CB 18.700 18.700 17.657 1.043 RESID 38 (A): H 8.850 8.850 8.550 0.300 RESID 39 (Q): N 117.200 117.200 118.051 -0.851 RESID 39 (Q): HA 4.260 4.260 4.074 0.186 RESID 39 (Q): C 178.200 178.200 178.128 0.072 RESID 39 (Q): CA 58.200 58.200 58.619 -0.419 RESID 39 (Q): CB 28.200 28.200 28.476 -0.276 RESID 39 (Q): H 7.360 7.360 7.929 -0.569 RESID 40 (L): N 120.800 120.800 120.645 0.155 RESID 40 (L): HA 3.980 3.980 3.910 0.070 RESID 40 (L): C 178.600 178.600 179.012 -0.412 RESID 40 (L): CA 58.900 58.900 58.006 0.894 RESID 40 (L): CB 42.200 42.200 41.720 0.480 RESID 40 (L): H 7.770 7.770 8.156 -0.386 RESID 41 (V): N 120.700 120.700 118.801 1.899 RESID 41 (V): HA 3.800 3.800 3.606 0.194 RESID 41 (V): C 178.800 178.800 178.223 0.577 RESID 41 (V): CA 66.100 66.100 67.098 -0.998 RESID 41 (V): CB 32.500 32.500 31.340 1.160 RESID 41 (V): H 8.600 8.600 8.044 0.556 RESID 42 (K): N 118.200 118.200 117.422 0.778 RESID 42 (K): HA 4.070 4.070 4.047 0.023 RESID 42 (K): C 179.400 179.400 178.209 1.191 RESID 42 (K): CA 59.300 59.300 58.891 0.409 RESID 42 (K): CB 33.000 33.000 31.683 1.317 RESID 42 (K): H 7.030 7.030 7.660 -0.630 RESID 43 (E): N 116.100 116.100 119.105 -3.005 RESID 43 (E): HA 4.270 4.270 4.204 0.066 RESID 43 (E): C 179.200 179.200 178.616 0.584 RESID 43 (E): CA 58.800 58.800 58.462 0.338 RESID 43 (E): CB 31.200 31.200 30.093 1.107 RESID 43 (E): H 8.530 8.530 8.111 0.419 RESID 44 (C): N 113.600 113.600 114.768 -1.168 RESID 44 (C): HA 4.270 4.270 4.419 -0.149 RESID 44 (C): C 173.500 173.500 175.566 -2.066 RESID 44 (C): CA 60.200 60.200 60.062 0.138 RESID 44 (C): CB 28.100 28.100 28.968 -0.869 RESID 44 (C): H 8.740 8.740 8.097 0.643 RESID 45 (Q): N 114.900 114.900 116.594 -1.694 RESID 45 (Q): HA 3.890 3.890 4.005 -0.115 RESID 45 (Q): C 173.500 173.500 174.522 -1.022 RESID 45 (Q): CA 56.500 56.500 57.114 -0.614 RESID 45 (Q): CB 26.300 26.300 25.494 0.806 RESID 45 (Q): H 7.630 7.630 7.914 -0.284 RESID 46 (A): N 120.400 120.400 121.684 -1.284 RESID 46 (A): HA 4.890 4.890 4.826 0.064 RESID 46 (A): CA 49.100 49.100 49.613 -0.513 RESID 46 (A): CB 21.900 21.900 20.164 1.736 RESID 46 (A): H 7.300 7.300 7.538 -0.238 RESID 47 (P): HA 4.560 4.560 4.485 0.075 RESID 47 (P): C 177.600 177.600 177.861 -0.261 RESID 47 (P): CA 61.900 61.900 62.649 -0.749 RESID 47 (P): CB 33.000 33.000 32.556 0.445 RESID 48 (K): N 121.800 121.800 125.844 -4.044 RESID 48 (K): HA 3.680 3.680 3.827 -0.147 RESID 48 (K): C 177.400 177.400 178.669 -1.269 RESID 48 (K): CA 61.000 61.000 59.945 1.055 RESID 48 (K): CB 32.900 32.900 32.520 0.380 RESID 48 (K): H 8.760 8.760 8.861 -0.101 RESID 49 (R): N 116.400 116.400 116.832 -0.432 RESID 49 (R): HA 4.140 4.140 4.039 0.101 RESID 49 (R): C 178.700 178.700 178.756 -0.056 RESID 49 (R): CA 59.700 59.700 59.530 0.170 RESID 49 (R): CB 29.900 29.900 29.727 0.173 RESID 49 (R): H 8.730 8.730 8.476 0.254 RESID 50 (E): N 119.200 119.200 119.928 -0.728 RESID 50 (E): HA 4.060 4.060 4.120 -0.060 RESID 50 (E): C 178.800 178.800 178.664 0.136 RESID 50 (E): CA 59.100 59.100 58.794 0.306 RESID 50 (E): CB 30.300 30.300 28.977 1.323 RESID 50 (E): H 7.080 7.080 7.704 -0.624 RESID 51 (L): N 118.900 118.900 119.899 -0.999 RESID 51 (L): HA 3.740 3.740 3.711 0.029 RESID 51 (L): C 178.400 178.400 179.052 -0.652 RESID 51 (L): CA 58.200 58.200 58.085 0.115 RESID 51 (L): CB 42.300 42.300 41.456 0.844 RESID 51 (L): H 8.090 8.090 8.221 -0.131 RESID 52 (N): N 116.000 116.000 116.337 -0.337 RESID 52 (N): HA 4.550 4.550 4.026 0.524 RESID 52 (N): C 177.600 177.600 177.511 0.089 RESID 52 (N): CA 56.000 56.000 55.904 0.096 RESID 52 (N): CB 38.100 38.100 37.690 0.410 RESID 52 (N): H 8.760 8.760 8.230 0.530 RESID 53 (Q): N 117.500 117.500 120.138 -2.638 RESID 53 (Q): HA 4.090 4.090 4.166 -0.076 RESID 53 (Q): C 179.000 179.000 178.377 0.623 RESID 53 (Q): CA 59.400 59.400 59.032 0.368 RESID 53 (Q): CB 28.500 28.500 28.757 -0.257 RESID 53 (Q): H 7.410 7.410 7.459 -0.049 RESID 54 (V): N 120.100 120.100 119.694 0.406 RESID 54 (V): HA 3.660 3.660 3.697 -0.037 RESID 54 (V): C 177.700 177.700 177.919 -0.219 RESID 54 (V): CA 66.500 66.500 66.334 0.166 RESID 54 (V): CB 32.000 32.000 31.507 0.493 RESID 54 (V): H 7.440 7.440 7.463 -0.023 RESID 55 (L): N 122.100 122.100 120.838 1.262 RESID 55 (L): HA 3.410 3.410 3.393 0.017 RESID 55 (L): C 178.800 178.800 178.831 -0.031 RESID 55 (L): CA 58.400 58.400 57.823 0.577 RESID 55 (L): CB 40.400 40.400 40.623 -0.223 RESID 55 (L): H 8.810 8.810 8.125 0.685 RESID 56 (Y): N 115.000 115.000 115.670 -0.670 RESID 56 (Y): HA 4.150 4.150 4.354 -0.204 RESID 56 (Y): C 179.400 179.400 178.165 1.235 RESID 56 (Y): CA 63.500 63.500 60.831 2.669 RESID 56 (Y): CB 37.200 37.200 37.477 -0.277 RESID 56 (Y): H 8.290 8.290 7.503 0.787 RESID 57 (R): N 123.200 123.200 121.344 1.856 RESID 57 (R): HA 4.200 4.200 3.989 0.211 RESID 57 (R): C 178.600 178.600 178.166 0.434 RESID 57 (R): CA 60.200 60.200 59.704 0.496 RESID 57 (R): CB 28.900 28.900 30.404 -1.504 RESID 57 (R): H 7.400 7.400 7.426 -0.026 RESID 58 (M): N 119.100 119.100 116.687 2.413 RESID 58 (M): HA 4.000 4.000 4.218 -0.218 RESID 58 (M): C 178.700 178.700 177.866 0.834 RESID 58 (M): CA 59.600 59.600 58.948 0.652 RESID 58 (M): CB 35.400 35.400 32.228 3.172 RESID 58 (M): H 8.710 8.710 8.308 0.402 RESID 59 (K): N 123.100 123.100 120.700 2.400 RESID 59 (K): HA 4.460 4.460 4.300 0.160 RESID 59 (K): C 180.900 180.900 179.056 1.844 RESID 59 (K): CA 59.200 59.200 59.412 -0.212 RESID 59 (K): CB 33.400 33.400 32.568 0.832 RESID 59 (K): H 8.870 8.870 8.015 0.855 RESID 60 (K): N 123.700 123.700 119.266 4.434 RESID 60 (K): HA 4.230 4.230 4.155 0.075 RESID 60 (K): C 178.200 178.200 178.623 -0.423 RESID 60 (K): CA 59.400 59.400 58.900 0.500 RESID 60 (K): CB 32.000 32.000 32.552 -0.552 RESID 60 (K): H 7.690 7.690 7.594 0.096 RESID 61 (E): N 116.100 116.100 115.560 0.540 RESID 61 (E): HA 4.220 4.220 4.319 -0.099 RESID 61 (E): C 175.100 175.100 176.128 -1.028 RESID 61 (E): CA 56.200 56.200 55.801 0.399 RESID 61 (E): CB 30.000 30.000 29.290 0.710 RESID 61 (E): H 7.560 7.560 7.871 -0.311 RESID 62 (L): N 114.000 114.000 114.432 -0.432 RESID 62 (L): HA 4.210 4.210 4.024 0.186 RESID 62 (L): C 176.500 176.500 177.632 -1.132 RESID 62 (L): CA 56.300 56.300 56.040 0.260 RESID 62 (L): CB 37.900 37.900 39.152 -1.252 RESID 62 (L): H 7.980 7.980 7.426 0.554 RESID 63 (K): N 115.300 115.300 117.547 -2.247 RESID 63 (K): HA 4.260 4.260 4.138 0.122 RESID 63 (K): C 178.000 178.000 176.640 1.360 RESID 63 (K): CA 58.000 58.000 58.541 -0.541 RESID 63 (K): CB 36.200 36.200 33.078 3.122 RESID 63 (K): H 8.370 8.370 8.147 0.223 RESID 64 (V): N 107.100 107.100 111.217 -4.117 RESID 64 (V): HA 5.170 5.170 4.818 0.352 RESID 64 (V): C 174.300 174.300 173.982 0.318 RESID 64 (V): CA 58.400 58.400 59.176 -0.776 RESID 64 (V): CB 36.500 36.500 35.660 0.840 RESID 64 (V): H 7.050 7.050 7.510 -0.460 RESID 65 (S): N 114.600 114.600 114.016 0.584 RESID 65 (S): HA 4.740 4.740 4.822 -0.082 RESID 65 (S): C 171.400 171.400 172.166 -0.766 RESID 65 (S): CA 57.500 57.500 56.752 0.749 RESID 65 (S): CB 66.300 66.300 66.254 0.046 RESID 65 (S): H 9.120 9.120 8.633 0.487 RESID 66 (L): N 125.800 125.800 125.726 0.074 RESID 66 (L): HA 4.270 4.270 4.405 -0.135 RESID 66 (L): C 177.600 177.600 176.826 0.774 RESID 66 (L): CA 53.400 53.400 53.979 -0.579 RESID 66 (L): CB 43.200 43.200 42.487 0.713 RESID 66 (L): H 8.160 8.160 8.651 -0.491 RESID 67 (T): N 119.200 119.200 118.731 0.469 RESID 67 (T): HA 4.080 4.080 4.305 -0.225 RESID 67 (T): C 174.700 174.700 175.161 -0.461 RESID 67 (T): CA 63.400 63.400 63.249 0.151 RESID 67 (T): CB 68.200 68.200 69.897 -1.698 RESID 67 (T): H 8.220 8.220 8.035 0.185 RESID 68 (S): N 118.100 118.100 116.285 1.815 RESID 68 (S): HA 4.480 4.480 4.894 -0.414 RESID 68 (S): CA 57.600 57.600 55.576 2.024 RESID 68 (S): CB 62.000 62.000 64.066 -2.066 RESID 68 (S): H 8.060 8.060 7.521 0.539 RESID 69 (P): HA 4.090 4.090 4.182 -0.092 RESID 69 (P): C 177.700 177.700 176.371 1.329 RESID 69 (P): CA 66.100 66.100 64.421 1.679 RESID 69 (P): CB 30.900 30.900 31.469 -0.569 RESID 70 (A): N 126.100 126.100 125.892 0.208 RESID 70 (A): HA 4.080 4.080 3.988 0.092 RESID 70 (A): C 174.500 174.500 176.602 -2.102 RESID 70 (A): CA 53.100 53.100 53.552 -0.452 RESID 70 (A): CB 18.800 18.800 18.103 0.697 RESID 70 (A): H 8.920 8.920 8.596 0.324 RESID 71 (T): N 115.800 115.800 114.303 1.497 RESID 71 (T): HA 4.770 4.770 4.741 0.029 RESID 71 (T): C 171.600 171.600 172.766 -1.166 RESID 71 (T): CA 63.400 63.400 62.131 1.269 RESID 71 (T): CB 70.000 70.000 69.974 0.026 RESID 71 (T): H 7.740 7.740 7.495 0.245 RESID 72 (W): N 126.400 126.400 128.129 -1.729 RESID 72 (W): HA 5.400 5.400 5.200 0.200 RESID 72 (W): C 175.000 175.000 175.346 -0.346 RESID 72 (W): CA 56.200 56.200 56.446 -0.246 RESID 72 (W): CB 33.500 33.500 32.620 0.880 RESID 72 (W): H 8.750 8.750 8.871 -0.121 RESID 73 (C): N 117.700 117.700 115.293 2.407 RESID 73 (C): HA 5.040 5.040 4.814 0.226 RESID 73 (C): C 173.000 173.000 173.111 -0.111 RESID 73 (C): CA 56.300 56.300 56.685 -0.385 RESID 73 (C): CB 32.100 32.100 30.459 1.641 RESID 73 (C): H 9.440 9.440 9.015 0.425 RESID 74 (L): N 124.100 124.100 123.270 0.830 RESID 74 (L): HA 4.220 4.220 4.450 -0.230 RESID 74 (L): C 177.200 177.200 177.715 -0.515 RESID 74 (L): CA 56.600 56.600 55.553 1.047 RESID 74 (L): CB 43.200 43.200 43.246 -0.046 RESID 74 (L): H 8.380 8.380 8.664 -0.284 RESID 75 (G): N 112.300 112.300 111.631 0.669 RESID 75 (G): C 173.100 173.100 174.133 -1.033 RESID 75 (G): CA 44.600 44.600 45.817 -1.217 RESID 75 (G): H 7.930 7.930 8.419 -0.489 RESID 76 (G): N 108.300 108.300 113.233 -4.933 RESID 76 (G): C 173.900 173.900 175.227 -1.327 RESID 76 (G): CA 45.200 45.200 45.028 0.172 RESID 76 (G): H 8.130 8.130 8.057 0.073 RESID 77 (T): N 113.400 113.400 112.864 0.536 RESID 77 (T): HA 4.370 4.370 3.786 0.584 RESID 77 (T): C 173.800 173.800 172.732 1.068 RESID 77 (T): CA 61.500 61.500 65.936 -4.436 RESID 77 (T): CB 70.400 70.400 68.363 2.037 RESID 77 (T): H 8.020 8.020 8.026 -0.006 RESID 78 (D): N 124.600 124.600 123.291 1.309 RESID 78 (D): HA 4.870 4.870 5.059 -0.189 RESID 78 (D): CA 52.800 52.800 52.313 0.487 RESID 78 (D): CB 40.900 40.900 41.892 -0.992 RESID 78 (D): H 8.440 8.440 7.830 0.610 RESID 79 (P): HA 4.440 4.440 4.495 -0.055 RESID 79 (P): C 176.100 176.100 176.453 -0.353 RESID 79 (P): CA 63.400 63.400 63.213 0.187 RESID 79 (P): CB 32.200 32.200 32.507 -0.307 N HA C CA CB H RESID 11 (M): 0.181 0.469 0.663 -2.026 1.261 -0.184 RESID 12 (A): 3.631 0.016 2.407 1.242 -1.601 0.831 RESID 13 (D): 0.195 0.173 ----- -1.137 0.070 0.154 RESID 14 (P): ----- 0.046 1.605 1.144 1.430 ----- RESID 15 (G): -2.350 ----- -0.594 0.008 ----- 0.290 RESID 16 (R): -2.184 0.310 -0.237 0.057 0.783 -0.641 RESID 17 (E): -0.176 0.046 -0.479 -0.105 0.367 1.001 RESID 18 (G): 2.323 ----- -0.070 -0.572 ----- -0.245 RESID 19 (H): -2.551 -0.120 -0.147 -0.129 -0.447 0.423 RESID 20 (L): 0.712 -0.062 -0.072 0.306 0.172 -0.312 RESID 21 (E): -0.771 -0.055 -1.166 0.403 -0.260 0.306 RESID 22 (Q): -2.123 -0.024 0.128 0.549 -0.315 -0.244 RESID 23 (R): 0.202 0.014 -0.523 0.539 -0.088 0.359 RESID 24 (I): -0.407 -0.327 0.085 0.475 0.951 0.860 RESID 25 (L): -1.627 -0.010 1.343 0.673 0.133 0.074 RESID 26 (Q): 3.425 0.048 -0.417 0.539 -0.557 0.708 RESID 27 (V): 0.571 -0.036 0.984 -0.477 0.164 0.383 RESID 28 (L): -1.956 0.009 0.711 0.585 0.324 0.716 RESID 29 (T): 3.065 -0.169 0.303 0.996 0.057 0.563 RESID 30 (E): 1.092 -0.163 0.114 0.515 -0.149 0.185 RESID 31 (A): -1.502 -0.085 1.792 2.108 0.714 0.143 RESID 32 (G): -3.878 ----- -1.156 1.242 ----- -0.613 RESID 33 (S): -2.750 0.118 ----- 0.859 -0.398 -0.095 RESID 34 (P): ----- 0.145 0.234 0.264 0.978 ----- RESID 35 (V): -0.558 -0.062 -0.645 0.605 2.344 1.134 RESID 36 (K): -0.683 0.451 1.700 -0.449 0.218 0.494 RESID 37 (L): -0.320 0.033 -0.042 0.570 0.557 0.452 RESID 38 (A): -3.636 0.214 0.551 0.591 1.043 0.300 RESID 39 (Q): -0.851 0.186 0.072 -0.419 -0.276 -0.569 RESID 40 (L): 0.155 0.070 -0.412 0.894 0.480 -0.386 RESID 41 (V): 1.899 0.194 0.577 -0.998 1.160 0.556 RESID 42 (K): 0.778 0.023 1.191 0.409 1.317 -0.630 RESID 43 (E): -3.005 0.066 0.584 0.338 1.107 0.419 RESID 44 (C): -1.168 -0.149 -2.066 0.138 -0.869 0.643 RESID 45 (Q): -1.694 -0.115 -1.022 -0.614 0.806 -0.284 RESID 46 (A): -1.284 0.064 ----- -0.513 1.736 -0.238 RESID 47 (P): ----- 0.075 -0.261 -0.749 0.445 ----- RESID 48 (K): -4.044 -0.147 -1.269 1.055 0.380 -0.101 RESID 49 (R): -0.432 0.101 -0.056 0.170 0.173 0.254 RESID 50 (E): -0.728 -0.060 0.136 0.306 1.323 -0.624 RESID 51 (L): -0.999 0.029 -0.652 0.115 0.844 -0.131 RESID 52 (N): -0.337 0.524 0.089 0.096 0.410 0.530 RESID 53 (Q): -2.638 -0.076 0.623 0.368 -0.257 -0.049 RESID 54 (V): 0.406 -0.037 -0.219 0.166 0.493 -0.023 RESID 55 (L): 1.262 0.017 -0.031 0.577 -0.223 0.685 RESID 56 (Y): -0.670 -0.204 1.235 2.669 -0.277 0.787 RESID 57 (R): 1.856 0.211 0.434 0.496 -1.504 -0.026 RESID 58 (M): 2.413 -0.218 0.834 0.652 3.172 0.402 RESID 59 (K): 2.400 0.160 1.844 -0.212 0.832 0.855 RESID 60 (K): 4.434 0.075 -0.423 0.500 -0.552 0.096 RESID 61 (E): 0.540 -0.099 -1.028 0.399 0.710 -0.311 RESID 62 (L): -0.432 0.186 -1.132 0.260 -1.252 0.554 RESID 63 (K): -2.247 0.122 1.360 -0.541 3.122 0.223 RESID 64 (V): -4.117 0.352 0.318 -0.776 0.840 -0.460 RESID 65 (S): 0.584 -0.082 -0.766 0.749 0.046 0.487 RESID 66 (L): 0.074 -0.135 0.774 -0.579 0.713 -0.491 RESID 67 (T): 0.469 -0.225 -0.461 0.151 -1.698 0.185 RESID 68 (S): 1.815 -0.414 ----- 2.024 -2.066 0.539 RESID 69 (P): ----- -0.092 1.329 1.679 -0.569 ----- RESID 70 (A): 0.208 0.092 -2.102 -0.452 0.697 0.324 RESID 71 (T): 1.497 0.029 -1.166 1.269 0.026 0.245 RESID 72 (W): -1.729 0.200 -0.346 -0.246 0.880 -0.121 RESID 73 (C): 2.407 0.226 -0.111 -0.385 1.641 0.425 RESID 74 (L): 0.830 -0.230 -0.515 1.047 -0.046 -0.284 RESID 75 (G): 0.669 ----- -1.033 -1.217 ----- -0.489 RESID 76 (G): -4.933 ----- -1.327 0.172 ----- 0.073 RESID 77 (T): 0.536 0.584 1.068 -4.436 2.037 -0.006 RESID 78 (D): 1.309 -0.189 ----- 0.487 -0.992 0.610 RESID 79 (P): ----- -0.055 -0.353 0.187 -0.307 ----- DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 64 Average Difference: 0.263 +/- 1.999 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 65 Average Difference: -0.032 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 65 Average Difference: -0.033 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 70 Average Difference: -0.221 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 65 Average Difference: -0.382 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 64 Average Difference: -0.167 +/- 0.450 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.694 -0.034 RESID 10 (H): C 175.000 175.000 174.223 0.777 RESID 10 (H): CA 56.300 56.300 55.896 0.404 RESID 10 (H): CB 30.200 30.200 29.947 0.253 RESID 11 (M): N 121.500 121.500 115.411 6.089 RESID 11 (M): HA 4.400 4.400 4.103 0.297 RESID 11 (M): C 175.500 175.500 175.141 0.359 RESID 11 (M): CA 55.600 55.600 55.616 -0.016 RESID 11 (M): CB 33.100 33.100 29.652 3.448 RESID 11 (M): H 8.220 8.220 8.071 0.149 RESID 12 (A): N 125.100 125.100 122.543 2.557 RESID 12 (A): HA 4.280 4.280 4.477 -0.197 RESID 12 (A): C 177.000 177.000 176.468 0.532 RESID 12 (A): CA 52.400 52.400 51.689 0.711 RESID 12 (A): CB 19.400 19.400 19.104 0.296 RESID 12 (A): H 8.320 8.320 7.857 0.463 RESID 13 (D): N 120.770 120.770 125.372 -4.602 RESID 13 (D): HA 4.860 4.860 4.840 0.020 RESID 13 (D): CA 52.100 52.100 51.576 0.524 RESID 13 (D): CB 41.600 41.600 42.014 -0.414 RESID 13 (D): H 8.310 8.310 8.421 -0.111 RESID 14 (P): HA 4.410 4.410 4.620 -0.210 RESID 14 (P): C 178.000 178.000 177.452 0.548 RESID 14 (P): CA 64.000 64.000 61.860 2.140 RESID 14 (P): CB 32.100 32.100 30.957 1.143 RESID 15 (G): N 108.300 108.300 110.656 -2.356 RESID 15 (G): C 174.900 174.900 175.609 -0.709 RESID 15 (G): CA 45.500 45.500 46.638 -1.138 RESID 15 (G): H 8.520 8.520 7.895 0.625 RESID 16 (R): N 121.700 121.700 121.431 0.269 RESID 16 (R): HA 4.210 4.210 4.047 0.163 RESID 16 (R): C 177.600 177.600 178.544 -0.944 RESID 16 (R): CA 58.000 58.000 59.732 -1.732 RESID 16 (R): CB 30.600 30.600 30.025 0.575 RESID 16 (R): H 8.050 8.050 8.515 -0.465 RESID 17 (E): N 119.900 119.900 117.796 2.104 RESID 17 (E): HA 4.040 4.040 4.033 0.007 RESID 17 (E): C 178.100 178.100 178.711 -0.611 RESID 17 (E): CA 59.400 59.400 59.552 -0.152 RESID 17 (E): CB 29.500 29.500 29.149 0.351 RESID 17 (E): H 8.660 8.660 8.715 -0.055 RESID 18 (G): N 108.200 108.200 106.130 2.070 RESID 18 (G): C 175.900 175.900 176.636 -0.736 RESID 18 (G): CA 46.500 46.500 46.883 -0.383 RESID 18 (G): H 8.300 8.300 8.221 0.079 RESID 19 (H): N 120.600 120.600 121.745 -1.145 RESID 19 (H): HA 4.490 4.490 4.430 0.060 RESID 19 (H): C 177.400 177.400 177.576 -0.176 RESID 19 (H): CA 58.600 58.600 58.459 0.141 RESID 19 (H): CB 29.800 29.800 30.024 -0.224 RESID 19 (H): H 8.100 8.100 7.731 0.369 RESID 20 (L): N 121.100 121.100 121.788 -0.688 RESID 20 (L): HA 4.020 4.020 4.055 -0.035 RESID 20 (L): C 178.100 178.100 178.200 -0.100 RESID 20 (L): CA 58.200 58.200 57.987 0.213 RESID 20 (L): CB 41.500 41.500 41.471 0.029 RESID 20 (L): H 8.350 8.350 8.451 -0.101 RESID 21 (E): N 119.400 119.400 119.653 -0.253 RESID 21 (E): HA 3.790 3.790 3.897 -0.107 RESID 21 (E): C 177.600 177.600 178.759 -1.159 RESID 21 (E): CA 60.200 60.200 59.441 0.759 RESID 21 (E): CB 29.300 29.300 29.487 -0.187 RESID 21 (E): H 8.580 8.580 8.377 0.203 RESID 22 (Q): N 115.600 115.600 118.943 -3.343 RESID 22 (Q): HA 3.940 3.940 3.984 -0.044 RESID 22 (Q): C 178.900 178.900 178.594 0.306 RESID 22 (Q): CA 59.100 59.100 58.966 0.134 RESID 22 (Q): CB 28.300 28.300 28.608 -0.308 RESID 22 (Q): H 7.610 7.610 7.805 -0.195 RESID 23 (R): N 120.800 120.800 119.451 1.349 RESID 23 (R): HA 4.120 4.120 4.089 0.031 RESID 23 (R): C 178.000 178.000 178.831 -0.831 RESID 23 (R): CA 58.300 58.300 58.156 0.144 RESID 23 (R): CB 29.400 29.400 29.798 -0.398 RESID 23 (R): H 8.000 8.000 7.905 0.095 RESID 24 (I): N 120.000 120.000 120.966 -0.966 RESID 24 (I): HA 3.240 3.240 3.703 -0.463 RESID 24 (I): C 177.800 177.800 178.565 -0.765 RESID 24 (I): CA 66.100 66.100 65.442 0.658 RESID 24 (I): CB 38.700 38.700 37.802 0.898 RESID 24 (I): H 8.740 8.740 7.862 0.878 RESID 25 (L): N 117.100 117.100 118.310 -1.210 RESID 25 (L): HA 3.830 3.830 3.905 -0.075 RESID 25 (L): C 180.300 180.300 179.064 1.236 RESID 25 (L): CA 58.500 58.500 57.649 0.851 RESID 25 (L): CB 41.300 41.300 41.443 -0.143 RESID 25 (L): H 8.090 8.090 7.971 0.119 RESID 26 (Q): N 122.700 122.700 118.876 3.824 RESID 26 (Q): HA 4.030 4.030 4.023 0.007 RESID 26 (Q): C 178.100 178.100 178.419 -0.319 RESID 26 (Q): CA 59.800 59.800 58.591 1.209 RESID 26 (Q): CB 28.100 28.100 28.105 -0.005 RESID 26 (Q): H 8.230 8.230 7.704 0.526 RESID 27 (V): N 120.700 120.700 119.828 0.872 RESID 27 (V): HA 3.680 3.680 3.673 0.007 RESID 27 (V): C 179.600 179.600 178.296 1.304 RESID 27 (V): CA 66.400 66.400 66.607 -0.207 RESID 27 (V): CB 31.700 31.700 31.124 0.576 RESID 27 (V): H 8.330 8.330 8.212 0.118 RESID 28 (L): N 117.500 117.500 119.595 -2.095 RESID 28 (L): HA 4.130 4.130 4.110 0.020 RESID 28 (L): C 180.500 180.500 179.967 0.533 RESID 28 (L): CA 58.200 58.200 57.746 0.454 RESID 28 (L): CB 41.800 41.800 41.581 0.219 RESID 28 (L): H 8.650 8.650 7.982 0.668 RESID 29 (T): N 118.000 118.000 114.476 3.524 RESID 29 (T): HA 3.960 3.960 4.038 -0.078 RESID 29 (T): C 176.500 176.500 175.882 0.618 RESID 29 (T): CA 67.000 67.000 66.125 0.875 RESID 29 (T): CB 68.800 68.800 68.741 0.059 RESID 29 (T): H 8.450 8.450 7.802 0.648 RESID 30 (E): N 121.400 121.400 119.054 2.346 RESID 30 (E): HA 3.980 3.980 4.208 -0.228 RESID 30 (E): C 178.300 178.300 178.657 -0.357 RESID 30 (E): CA 58.900 58.900 58.029 0.871 RESID 30 (E): CB 29.500 29.500 29.303 0.197 RESID 30 (E): H 8.290 8.290 8.003 0.287 RESID 31 (A): N 119.000 119.000 120.272 -1.272 RESID 31 (A): HA 4.160 4.160 4.215 -0.055 RESID 31 (A): C 180.300 180.300 178.612 1.688 RESID 31 (A): CA 54.800 54.800 53.208 1.592 RESID 31 (A): CB 20.000 20.000 19.300 0.700 RESID 31 (A): H 7.850 7.850 7.681 0.169 RESID 32 (G): N 102.900 102.900 106.052 -3.152 RESID 32 (G): C 172.700 172.700 174.219 -1.519 RESID 32 (G): CA 46.600 46.600 45.645 0.955 RESID 32 (G): H 7.560 7.560 7.924 -0.364 RESID 33 (S): N 112.300 112.300 114.986 -2.686 RESID 33 (S): HA 4.920 4.920 4.830 0.090 RESID 33 (S): CA 56.600 56.600 55.937 0.663 RESID 33 (S): CB 63.900 63.900 65.326 -1.426 RESID 33 (S): H 7.440 7.440 7.516 -0.076 RESID 34 (P): HA 4.720 4.720 4.557 0.163 RESID 34 (P): C 176.700 176.700 176.101 0.599 RESID 34 (P): CA 63.500 63.500 62.999 0.501 RESID 34 (P): CB 32.600 32.600 31.543 1.057 RESID 35 (V): N 125.100 125.100 125.291 -0.191 RESID 35 (V): HA 4.310 4.310 4.182 0.128 RESID 35 (V): C 175.300 175.300 175.980 -0.680 RESID 35 (V): CA 61.700 61.700 61.301 0.399 RESID 35 (V): CB 35.700 35.700 33.008 2.692 RESID 35 (V): H 9.670 9.670 8.441 1.229 RESID 36 (K): N 125.900 125.900 126.683 -0.783 RESID 36 (K): HA 4.830 4.830 4.261 0.569 RESID 36 (K): C 179.100 179.100 177.461 1.639 RESID 36 (K): CA 56.600 56.600 57.465 -0.865 RESID 36 (K): CB 33.400 33.400 32.895 0.505 RESID 36 (K): H 8.850 8.850 8.538 0.312 RESID 37 (L): N 124.400 124.400 124.279 0.121 RESID 37 (L): HA 4.130 4.130 4.235 -0.105 RESID 37 (L): C 177.900 177.900 178.129 -0.229 RESID 37 (L): CA 58.700 58.700 57.951 0.749 RESID 37 (L): CB 42.400 42.400 41.985 0.415 RESID 37 (L): H 9.150 9.150 8.562 0.588 RESID 38 (A): N 117.400 117.400 120.440 -3.040 RESID 38 (A): HA 4.040 4.040 3.901 0.139 RESID 38 (A): C 180.300 180.300 179.573 0.727 RESID 38 (A): CA 55.700 55.700 54.846 0.854 RESID 38 (A): CB 18.700 18.700 17.842 0.858 RESID 38 (A): H 8.850 8.850 8.490 0.360 RESID 39 (Q): N 117.200 117.200 117.568 -0.368 RESID 39 (Q): HA 4.260 4.260 4.157 0.103 RESID 39 (Q): C 178.200 178.200 177.742 0.458 RESID 39 (Q): CA 58.200 58.200 58.214 -0.014 RESID 39 (Q): CB 28.200 28.200 28.636 -0.436 RESID 39 (Q): H 7.360 7.360 8.095 -0.735 RESID 40 (L): N 120.800 120.800 120.338 0.462 RESID 40 (L): HA 3.980 3.980 4.073 -0.093 RESID 40 (L): C 178.600 178.600 179.200 -0.600 RESID 40 (L): CA 58.900 58.900 57.490 1.410 RESID 40 (L): CB 42.200 42.200 41.660 0.540 RESID 40 (L): H 7.770 7.770 7.993 -0.223 RESID 41 (V): N 120.700 120.700 119.634 1.066 RESID 41 (V): HA 3.800 3.800 3.693 0.107 RESID 41 (V): C 178.800 178.800 178.123 0.677 RESID 41 (V): CA 66.100 66.100 66.362 -0.262 RESID 41 (V): CB 32.500 32.500 31.581 0.919 RESID 41 (V): H 8.600 8.600 7.654 0.946 RESID 42 (K): N 118.200 118.200 116.657 1.543 RESID 42 (K): HA 4.070 4.070 4.104 -0.034 RESID 42 (K): C 179.400 179.400 178.264 1.136 RESID 42 (K): CA 59.300 59.300 58.536 0.764 RESID 42 (K): CB 33.000 33.000 32.130 0.870 RESID 42 (K): H 7.030 7.030 7.434 -0.404 RESID 43 (E): N 116.100 116.100 119.025 -2.925 RESID 43 (E): HA 4.270 4.270 4.226 0.044 RESID 43 (E): C 179.200 179.200 178.884 0.316 RESID 43 (E): CA 58.800 58.800 58.689 0.111 RESID 43 (E): CB 31.200 31.200 29.929 1.271 RESID 43 (E): H 8.530 8.530 7.903 0.627 RESID 44 (C): N 113.600 113.600 116.990 -3.390 RESID 44 (C): HA 4.270 4.270 4.296 -0.026 RESID 44 (C): C 173.500 173.500 174.425 -0.925 RESID 44 (C): CA 60.200 60.200 61.032 -0.832 RESID 44 (C): CB 28.100 28.100 28.190 -0.090 RESID 44 (C): H 8.740 8.740 8.071 0.669 RESID 45 (Q): N 114.900 114.900 114.281 0.619 RESID 45 (Q): HA 3.890 3.890 4.013 -0.123 RESID 45 (Q): C 173.500 173.500 174.802 -1.302 RESID 45 (Q): CA 56.500 56.500 56.994 -0.494 RESID 45 (Q): CB 26.300 26.300 25.516 0.784 RESID 45 (Q): H 7.630 7.630 7.669 -0.039 RESID 46 (A): N 120.400 120.400 121.439 -1.039 RESID 46 (A): HA 4.890 4.890 4.839 0.051 RESID 46 (A): CA 49.100 49.100 49.661 -0.561 RESID 46 (A): CB 21.900 21.900 20.190 1.710 RESID 46 (A): H 7.300 7.300 7.481 -0.181 RESID 47 (P): HA 4.560 4.560 4.384 0.176 RESID 47 (P): C 177.600 177.600 177.933 -0.333 RESID 47 (P): CA 61.900 61.900 62.865 -0.965 RESID 47 (P): CB 33.000 33.000 32.366 0.634 RESID 48 (K): N 121.800 121.800 125.541 -3.741 RESID 48 (K): HA 3.680 3.680 3.766 -0.086 RESID 48 (K): C 177.400 177.400 178.456 -1.056 RESID 48 (K): CA 61.000 61.000 60.594 0.406 RESID 48 (K): CB 32.900 32.900 32.577 0.323 RESID 48 (K): H 8.760 8.760 8.883 -0.123 RESID 49 (R): N 116.400 116.400 115.950 0.450 RESID 49 (R): HA 4.140 4.140 4.047 0.093 RESID 49 (R): C 178.700 178.700 178.420 0.280 RESID 49 (R): CA 59.700 59.700 58.985 0.715 RESID 49 (R): CB 29.900 29.900 29.286 0.614 RESID 49 (R): H 8.730 8.730 8.463 0.267 RESID 50 (E): N 119.200 119.200 120.185 -0.985 RESID 50 (E): HA 4.060 4.060 4.110 -0.050 RESID 50 (E): C 178.800 178.800 178.601 0.199 RESID 50 (E): CA 59.100 59.100 58.495 0.605 RESID 50 (E): CB 30.300 30.300 28.961 1.339 RESID 50 (E): H 7.080 7.080 7.475 -0.395 RESID 51 (L): N 118.900 118.900 119.910 -1.010 RESID 51 (L): HA 3.740 3.740 3.707 0.033 RESID 51 (L): C 178.400 178.400 178.915 -0.515 RESID 51 (L): CA 58.200 58.200 58.441 -0.241 RESID 51 (L): CB 42.300 42.300 41.481 0.819 RESID 51 (L): H 8.090 8.090 7.929 0.161 RESID 52 (N): N 116.000 116.000 117.169 -1.169 RESID 52 (N): HA 4.550 4.550 3.920 0.630 RESID 52 (N): C 177.600 177.600 177.500 0.100 RESID 52 (N): CA 56.000 56.000 56.024 -0.024 RESID 52 (N): CB 38.100 38.100 37.591 0.509 RESID 52 (N): H 8.760 8.760 8.331 0.429 RESID 53 (Q): N 117.500 117.500 118.320 -0.820 RESID 53 (Q): HA 4.090 4.090 4.180 -0.090 RESID 53 (Q): C 179.000 179.000 178.482 0.518 RESID 53 (Q): CA 59.400 59.400 58.215 1.185 RESID 53 (Q): CB 28.500 28.500 28.387 0.113 RESID 53 (Q): H 7.410 7.410 7.442 -0.032 RESID 54 (V): N 120.100 120.100 120.950 -0.850 RESID 54 (V): HA 3.660 3.660 3.627 0.033 RESID 54 (V): C 177.700 177.700 177.862 -0.162 RESID 54 (V): CA 66.500 66.500 66.418 0.082 RESID 54 (V): CB 32.000 32.000 31.346 0.653 RESID 54 (V): H 7.440 7.440 7.497 -0.057 RESID 55 (L): N 122.100 122.100 120.009 2.091 RESID 55 (L): HA 3.410 3.410 3.626 -0.216 RESID 55 (L): C 178.800 178.800 179.148 -0.348 RESID 55 (L): CA 58.400 58.400 57.637 0.763 RESID 55 (L): CB 40.400 40.400 40.701 -0.301 RESID 55 (L): H 8.810 8.810 8.136 0.674 RESID 56 (Y): N 115.000 115.000 116.271 -1.271 RESID 56 (Y): HA 4.150 4.150 4.330 -0.180 RESID 56 (Y): C 179.400 179.400 178.462 0.938 RESID 56 (Y): CA 63.500 63.500 59.571 3.929 RESID 56 (Y): CB 37.200 37.200 37.295 -0.095 RESID 56 (Y): H 8.290 8.290 8.043 0.247 RESID 57 (R): N 123.200 123.200 120.341 2.859 RESID 57 (R): HA 4.200 4.200 4.090 0.110 RESID 57 (R): C 178.600 178.600 178.455 0.145 RESID 57 (R): CA 60.200 60.200 59.028 1.172 RESID 57 (R): CB 28.900 28.900 30.163 -1.263 RESID 57 (R): H 7.400 7.400 7.391 0.009 RESID 58 (M): N 119.100 119.100 117.467 1.633 RESID 58 (M): HA 4.000 4.000 4.322 -0.322 RESID 58 (M): C 178.700 178.700 178.239 0.461 RESID 58 (M): CA 59.600 59.600 58.992 0.608 RESID 58 (M): CB 35.400 35.400 32.825 2.575 RESID 58 (M): H 8.710 8.710 8.249 0.461 RESID 59 (K): N 123.100 123.100 118.005 5.095 RESID 59 (K): HA 4.460 4.460 4.493 -0.033 RESID 59 (K): C 180.900 180.900 178.870 2.030 RESID 59 (K): CA 59.200 59.200 59.005 0.195 RESID 59 (K): CB 33.400 33.400 32.181 1.219 RESID 59 (K): H 8.870 8.870 8.295 0.575 RESID 60 (K): N 123.700 123.700 119.804 3.896 RESID 60 (K): HA 4.230 4.230 4.202 0.028 RESID 60 (K): C 178.200 178.200 178.432 -0.232 RESID 60 (K): CA 59.400 59.400 58.493 0.907 RESID 60 (K): CB 32.000 32.000 32.363 -0.363 RESID 60 (K): H 7.690 7.690 7.764 -0.074 RESID 61 (E): N 116.100 116.100 116.527 -0.427 RESID 61 (E): HA 4.220 4.220 4.295 -0.075 RESID 61 (E): C 175.100 175.100 175.844 -0.744 RESID 61 (E): CA 56.200 56.200 56.276 -0.076 RESID 61 (E): CB 30.000 30.000 29.794 0.206 RESID 61 (E): H 7.560 7.560 7.658 -0.098 RESID 62 (L): N 114.000 114.000 116.207 -2.207 RESID 62 (L): HA 4.210 4.210 4.030 0.180 RESID 62 (L): C 176.500 176.500 176.625 -0.125 RESID 62 (L): CA 56.300 56.300 56.285 0.015 RESID 62 (L): CB 37.900 37.900 38.923 -1.023 RESID 62 (L): H 7.980 7.980 7.735 0.245 RESID 63 (K): N 115.300 115.300 116.373 -1.073 RESID 63 (K): HA 4.260 4.260 4.084 0.176 RESID 63 (K): C 178.000 178.000 176.636 1.364 RESID 63 (K): CA 58.000 58.000 58.908 -0.908 RESID 63 (K): CB 36.200 36.200 33.410 2.790 RESID 63 (K): H 8.370 8.370 8.150 0.220 RESID 64 (V): N 107.100 107.100 112.320 -5.220 RESID 64 (V): HA 5.170 5.170 5.278 -0.108 RESID 64 (V): C 174.300 174.300 174.961 -0.661 RESID 64 (V): CA 58.400 58.400 59.624 -1.224 RESID 64 (V): CB 36.500 36.500 35.790 0.710 RESID 64 (V): H 7.050 7.050 7.376 -0.326 RESID 65 (S): N 114.600 114.600 116.260 -1.660 RESID 65 (S): HA 4.740 4.740 4.884 -0.144 RESID 65 (S): C 171.400 171.400 172.215 -0.815 RESID 65 (S): CA 57.500 57.500 57.470 0.030 RESID 65 (S): CB 66.300 66.300 66.729 -0.429 RESID 65 (S): H 9.120 9.120 8.688 0.432 RESID 66 (L): N 125.800 125.800 125.004 0.796 RESID 66 (L): HA 4.270 4.270 4.519 -0.249 RESID 66 (L): C 177.600 177.600 177.158 0.442 RESID 66 (L): CA 53.400 53.400 53.779 -0.378 RESID 66 (L): CB 43.200 43.200 42.742 0.458 RESID 66 (L): H 8.160 8.160 8.556 -0.396 RESID 67 (T): N 119.200 119.200 119.823 -0.623 RESID 67 (T): HA 4.080 4.080 4.298 -0.218 RESID 67 (T): C 174.700 174.700 175.312 -0.612 RESID 67 (T): CA 63.400 63.400 62.598 0.802 RESID 67 (T): CB 68.200 68.200 69.426 -1.226 RESID 67 (T): H 8.220 8.220 8.761 -0.541 RESID 68 (S): N 118.100 118.100 116.750 1.350 RESID 68 (S): HA 4.480 4.480 4.962 -0.482 RESID 68 (S): CA 57.600 57.600 55.437 2.163 RESID 68 (S): CB 62.000 62.000 63.416 -1.415 RESID 68 (S): H 8.060 8.060 7.527 0.533 RESID 69 (P): HA 4.090 4.090 4.119 -0.029 RESID 69 (P): C 177.700 177.700 176.255 1.445 RESID 69 (P): CA 66.100 66.100 65.628 0.472 RESID 69 (P): CB 30.900 30.900 31.858 -0.958 RESID 70 (A): N 126.100 126.100 117.518 8.582 RESID 70 (A): HA 4.080 4.080 4.474 -0.394 RESID 70 (A): C 174.500 174.500 175.665 -1.165 RESID 70 (A): CA 53.100 53.100 51.480 1.620 RESID 70 (A): CB 18.800 18.800 19.856 -1.056 RESID 70 (A): H 8.920 8.920 7.879 1.041 RESID 71 (T): N 115.800 115.800 117.142 -1.342 RESID 71 (T): HA 4.770 4.770 4.758 0.012 RESID 71 (T): C 171.600 171.600 172.702 -1.102 RESID 71 (T): CA 63.400 63.400 62.736 0.664 RESID 71 (T): CB 70.000 70.000 70.398 -0.398 RESID 71 (T): H 7.740 7.740 8.139 -0.399 RESID 72 (W): N 126.400 126.400 127.617 -1.217 RESID 72 (W): HA 5.400 5.400 5.465 -0.065 RESID 72 (W): C 175.000 175.000 175.203 -0.203 RESID 72 (W): CA 56.200 56.200 56.413 -0.213 RESID 72 (W): CB 33.500 33.500 33.330 0.170 RESID 72 (W): H 8.750 8.750 9.067 -0.317 RESID 73 (C): N 117.700 117.700 115.793 1.907 RESID 73 (C): HA 5.040 5.040 4.832 0.208 RESID 73 (C): C 173.000 173.000 173.031 -0.031 RESID 73 (C): CA 56.300 56.300 56.923 -0.623 RESID 73 (C): CB 32.100 32.100 31.263 0.837 RESID 73 (C): H 9.440 9.440 9.169 0.271 RESID 74 (L): N 124.100 124.100 125.924 -1.824 RESID 74 (L): HA 4.220 4.220 4.405 -0.185 RESID 74 (L): C 177.200 177.200 177.084 0.116 RESID 74 (L): CA 56.600 56.600 55.366 1.234 RESID 74 (L): CB 43.200 43.200 41.853 1.347 RESID 74 (L): H 8.380 8.380 8.804 -0.424 RESID 75 (G): N 112.300 112.300 115.826 -3.526 RESID 75 (G): C 173.100 173.100 174.654 -1.554 RESID 75 (G): CA 44.600 44.600 45.300 -0.700 RESID 75 (G): H 7.930 7.930 8.251 -0.321 RESID 76 (G): N 108.300 108.300 108.168 0.132 RESID 76 (G): C 173.900 173.900 173.826 0.074 RESID 76 (G): CA 45.200 45.200 44.397 0.803 RESID 76 (G): H 8.130 8.130 7.523 0.607 RESID 77 (T): N 113.400 113.400 114.254 -0.854 RESID 77 (T): HA 4.370 4.370 4.430 -0.060 RESID 77 (T): C 173.800 173.800 174.110 -0.310 RESID 77 (T): CA 61.500 61.500 61.289 0.210 RESID 77 (T): CB 70.400 70.400 68.052 2.348 RESID 77 (T): H 8.020 8.020 8.174 -0.154 RESID 78 (D): N 124.600 124.600 125.569 -0.969 RESID 78 (D): HA 4.870 4.870 4.776 0.094 RESID 78 (D): CA 52.800 52.800 54.152 -1.352 RESID 78 (D): CB 40.900 40.900 41.175 -0.275 RESID 78 (D): H 8.440 8.440 8.185 0.255 RESID 79 (P): HA 4.440 4.440 4.509 -0.069 RESID 79 (P): C 176.100 176.100 176.502 -0.402 RESID 79 (P): CA 63.400 63.400 62.610 0.790 RESID 79 (P): CB 32.200 32.200 32.176 0.024 N HA C CA CB H RESID 11 (M): 6.089 0.297 0.359 -0.016 3.448 0.149 RESID 12 (A): 2.557 -0.197 0.532 0.711 0.296 0.463 RESID 13 (D): -4.602 0.020 ----- 0.524 -0.414 -0.111 RESID 14 (P): ----- -0.210 0.548 2.140 1.143 ----- RESID 15 (G): -2.356 ----- -0.709 -1.138 ----- 0.625 RESID 16 (R): 0.269 0.163 -0.944 -1.732 0.575 -0.465 RESID 17 (E): 2.104 0.007 -0.611 -0.152 0.351 -0.055 RESID 18 (G): 2.070 ----- -0.736 -0.383 ----- 0.079 RESID 19 (H): -1.145 0.060 -0.176 0.141 -0.224 0.369 RESID 20 (L): -0.688 -0.035 -0.100 0.213 0.029 -0.101 RESID 21 (E): -0.253 -0.107 -1.159 0.759 -0.187 0.203 RESID 22 (Q): -3.343 -0.044 0.306 0.134 -0.308 -0.195 RESID 23 (R): 1.349 0.031 -0.831 0.144 -0.398 0.095 RESID 24 (I): -0.966 -0.463 -0.765 0.658 0.898 0.878 RESID 25 (L): -1.210 -0.075 1.236 0.851 -0.143 0.119 RESID 26 (Q): 3.824 0.007 -0.319 1.209 -0.005 0.526 RESID 27 (V): 0.872 0.007 1.304 -0.207 0.576 0.118 RESID 28 (L): -2.095 0.020 0.533 0.454 0.219 0.668 RESID 29 (T): 3.524 -0.078 0.618 0.875 0.059 0.648 RESID 30 (E): 2.346 -0.228 -0.357 0.871 0.197 0.287 RESID 31 (A): -1.272 -0.055 1.688 1.592 0.700 0.169 RESID 32 (G): -3.152 ----- -1.519 0.955 ----- -0.364 RESID 33 (S): -2.686 0.090 ----- 0.663 -1.426 -0.076 RESID 34 (P): ----- 0.163 0.599 0.501 1.057 ----- RESID 35 (V): -0.191 0.128 -0.680 0.399 2.692 1.229 RESID 36 (K): -0.783 0.569 1.639 -0.865 0.505 0.312 RESID 37 (L): 0.121 -0.105 -0.229 0.749 0.415 0.588 RESID 38 (A): -3.040 0.139 0.727 0.854 0.858 0.360 RESID 39 (Q): -0.368 0.103 0.458 -0.014 -0.436 -0.735 RESID 40 (L): 0.462 -0.093 -0.600 1.410 0.540 -0.223 RESID 41 (V): 1.066 0.107 0.677 -0.262 0.919 0.946 RESID 42 (K): 1.543 -0.034 1.136 0.764 0.870 -0.404 RESID 43 (E): -2.925 0.044 0.316 0.111 1.271 0.627 RESID 44 (C): -3.390 -0.026 -0.925 -0.832 -0.090 0.669 RESID 45 (Q): 0.619 -0.123 -1.302 -0.494 0.784 -0.039 RESID 46 (A): -1.039 0.051 ----- -0.561 1.710 -0.181 RESID 47 (P): ----- 0.176 -0.333 -0.965 0.634 ----- RESID 48 (K): -3.741 -0.086 -1.056 0.406 0.323 -0.123 RESID 49 (R): 0.450 0.093 0.280 0.715 0.614 0.267 RESID 50 (E): -0.985 -0.050 0.199 0.605 1.339 -0.395 RESID 51 (L): -1.010 0.033 -0.515 -0.241 0.819 0.161 RESID 52 (N): -1.169 0.630 0.100 -0.024 0.509 0.429 RESID 53 (Q): -0.820 -0.090 0.518 1.185 0.113 -0.032 RESID 54 (V): -0.850 0.033 -0.162 0.082 0.653 -0.057 RESID 55 (L): 2.091 -0.216 -0.348 0.763 -0.301 0.674 RESID 56 (Y): -1.271 -0.180 0.938 3.929 -0.095 0.247 RESID 57 (R): 2.859 0.110 0.145 1.172 -1.263 0.009 RESID 58 (M): 1.633 -0.322 0.461 0.608 2.575 0.461 RESID 59 (K): 5.095 -0.033 2.030 0.195 1.219 0.575 RESID 60 (K): 3.896 0.028 -0.232 0.907 -0.363 -0.074 RESID 61 (E): -0.427 -0.075 -0.744 -0.076 0.206 -0.098 RESID 62 (L): -2.207 0.180 -0.125 0.015 -1.023 0.245 RESID 63 (K): -1.073 0.176 1.364 -0.908 2.790 0.220 RESID 64 (V): -5.220 -0.108 -0.661 -1.224 0.710 -0.326 RESID 65 (S): -1.660 -0.144 -0.815 0.030 -0.429 0.432 RESID 66 (L): 0.796 -0.249 0.442 -0.378 0.458 -0.396 RESID 67 (T): -0.623 -0.218 -0.612 0.802 -1.226 -0.541 RESID 68 (S): 1.350 -0.482 ----- 2.163 -1.415 0.533 RESID 69 (P): ----- -0.029 1.445 0.472 -0.958 ----- RESID 70 (A): 8.582 -0.394 -1.165 1.620 -1.056 1.041 RESID 71 (T): -1.342 0.012 -1.102 0.664 -0.398 -0.399 RESID 72 (W): -1.217 -0.065 -0.203 -0.213 0.170 -0.317 RESID 73 (C): 1.907 0.208 -0.031 -0.623 0.837 0.271 RESID 74 (L): -1.824 -0.185 0.116 1.234 1.347 -0.424 RESID 75 (G): -3.526 ----- -1.554 -0.700 ----- -0.321 RESID 76 (G): 0.132 ----- 0.074 0.803 ----- 0.607 RESID 77 (T): -0.854 -0.060 -0.310 0.210 2.348 -0.154 RESID 78 (D): -0.969 0.094 ----- -1.352 -0.275 0.255 RESID 79 (P): ----- -0.069 -0.402 0.790 0.024 ----- DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 64 Average Difference: 0.136 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 65 Average Difference: 0.018 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 65 Average Difference: 0.012 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 70 Average Difference: -0.344 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 65 Average Difference: -0.394 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 64 Average Difference: -0.155 +/- 0.421 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.522 0.138 RESID 10 (H): C 175.000 175.000 174.880 0.120 RESID 10 (H): CA 56.300 56.300 56.187 0.113 RESID 10 (H): CB 30.200 30.200 29.061 1.139 RESID 11 (M): N 121.500 121.500 125.382 -3.882 RESID 11 (M): HA 4.400 4.400 4.321 0.079 RESID 11 (M): C 175.500 175.500 175.801 -0.301 RESID 11 (M): CA 55.600 55.600 55.193 0.407 RESID 11 (M): CB 33.100 33.100 32.327 0.773 RESID 11 (M): H 8.220 8.220 7.777 0.443 RESID 12 (A): N 125.100 125.100 127.349 -2.249 RESID 12 (A): HA 4.280 4.280 4.224 0.056 RESID 12 (A): C 177.000 177.000 176.451 0.549 RESID 12 (A): CA 52.400 52.400 52.952 -0.552 RESID 12 (A): CB 19.400 19.400 18.525 0.875 RESID 12 (A): H 8.320 8.320 8.518 -0.198 RESID 13 (D): N 120.770 120.770 119.074 1.696 RESID 13 (D): HA 4.860 4.860 4.590 0.270 RESID 13 (D): CA 52.100 52.100 54.334 -2.234 RESID 13 (D): CB 41.600 41.600 40.238 1.362 RESID 13 (D): H 8.310 8.310 8.647 -0.337 RESID 14 (P): HA 4.410 4.410 4.521 -0.111 RESID 14 (P): C 178.000 178.000 176.852 1.148 RESID 14 (P): CA 64.000 64.000 62.790 1.210 RESID 14 (P): CB 32.100 32.100 32.503 -0.403 RESID 15 (G): N 108.300 108.300 106.525 1.775 RESID 15 (G): C 174.900 174.900 175.749 -0.849 RESID 15 (G): CA 45.500 45.500 43.935 1.565 RESID 15 (G): H 8.520 8.520 8.285 0.235 RESID 16 (R): N 121.700 121.700 119.527 2.173 RESID 16 (R): HA 4.210 4.210 3.980 0.230 RESID 16 (R): C 177.600 177.600 178.181 -0.581 RESID 16 (R): CA 58.000 58.000 59.048 -1.048 RESID 16 (R): CB 30.600 30.600 30.040 0.560 RESID 16 (R): H 8.050 8.050 8.660 -0.610 RESID 17 (E): N 119.900 119.900 119.876 0.024 RESID 17 (E): HA 4.040 4.040 4.025 0.015 RESID 17 (E): C 178.100 178.100 178.928 -0.828 RESID 17 (E): CA 59.400 59.400 59.594 -0.194 RESID 17 (E): CB 29.500 29.500 28.986 0.514 RESID 17 (E): H 8.660 8.660 8.970 -0.310 RESID 18 (G): N 108.200 108.200 106.798 1.402 RESID 18 (G): C 175.900 175.900 176.468 -0.568 RESID 18 (G): CA 46.500 46.500 47.096 -0.596 RESID 18 (G): H 8.300 8.300 8.563 -0.263 RESID 19 (H): N 120.600 120.600 122.364 -1.764 RESID 19 (H): HA 4.490 4.490 4.508 -0.018 RESID 19 (H): C 177.400 177.400 177.440 -0.040 RESID 19 (H): CA 58.600 58.600 58.582 0.018 RESID 19 (H): CB 29.800 29.800 30.424 -0.624 RESID 19 (H): H 8.100 8.100 7.803 0.297 RESID 20 (L): N 121.100 121.100 122.109 -1.009 RESID 20 (L): HA 4.020 4.020 4.047 -0.027 RESID 20 (L): C 178.100 178.100 178.742 -0.642 RESID 20 (L): CA 58.200 58.200 58.171 0.029 RESID 20 (L): CB 41.500 41.500 41.315 0.186 RESID 20 (L): H 8.350 8.350 8.429 -0.079 RESID 21 (E): N 119.400 119.400 119.184 0.216 RESID 21 (E): HA 3.790 3.790 3.824 -0.034 RESID 21 (E): C 177.600 177.600 178.751 -1.151 RESID 21 (E): CA 60.200 60.200 59.467 0.733 RESID 21 (E): CB 29.300 29.300 29.503 -0.203 RESID 21 (E): H 8.580 8.580 8.397 0.183 RESID 22 (Q): N 115.600 115.600 119.202 -3.602 RESID 22 (Q): HA 3.940 3.940 3.931 0.009 RESID 22 (Q): C 178.900 178.900 178.579 0.321 RESID 22 (Q): CA 59.100 59.100 58.920 0.180 RESID 22 (Q): CB 28.300 28.300 28.453 -0.153 RESID 22 (Q): H 7.610 7.610 7.682 -0.072 RESID 23 (R): N 120.800 120.800 118.594 2.206 RESID 23 (R): HA 4.120 4.120 3.995 0.125 RESID 23 (R): C 178.000 178.000 178.913 -0.913 RESID 23 (R): CA 58.300 58.300 58.371 -0.071 RESID 23 (R): CB 29.400 29.400 29.844 -0.444 RESID 23 (R): H 8.000 8.000 7.848 0.152 RESID 24 (I): N 120.000 120.000 120.670 -0.670 RESID 24 (I): HA 3.240 3.240 3.642 -0.402 RESID 24 (I): C 177.800 177.800 178.165 -0.365 RESID 24 (I): CA 66.100 66.100 65.339 0.761 RESID 24 (I): CB 38.700 38.700 37.717 0.983 RESID 24 (I): H 8.740 8.740 7.771 0.969 RESID 25 (L): N 117.100 117.100 118.785 -1.685 RESID 25 (L): HA 3.830 3.830 3.887 -0.057 RESID 25 (L): C 180.300 180.300 179.284 1.016 RESID 25 (L): CA 58.500 58.500 57.793 0.707 RESID 25 (L): CB 41.300 41.300 41.351 -0.051 RESID 25 (L): H 8.090 8.090 8.019 0.071 RESID 26 (Q): N 122.700 122.700 119.363 3.337 RESID 26 (Q): HA 4.030 4.030 3.999 0.031 RESID 26 (Q): C 178.100 178.100 178.512 -0.412 RESID 26 (Q): CA 59.800 59.800 59.055 0.745 RESID 26 (Q): CB 28.100 28.100 28.698 -0.598 RESID 26 (Q): H 8.230 8.230 7.814 0.416 RESID 27 (V): N 120.700 120.700 120.595 0.105 RESID 27 (V): HA 3.680 3.680 3.713 -0.033 RESID 27 (V): C 179.600 179.600 178.314 1.286 RESID 27 (V): CA 66.400 66.400 66.968 -0.568 RESID 27 (V): CB 31.700 31.700 31.609 0.091 RESID 27 (V): H 8.330 8.330 8.143 0.187 RESID 28 (L): N 117.500 117.500 119.093 -1.593 RESID 28 (L): HA 4.130 4.130 4.161 -0.031 RESID 28 (L): C 180.500 180.500 179.710 0.790 RESID 28 (L): CA 58.200 58.200 57.322 0.878 RESID 28 (L): CB 41.800 41.800 41.463 0.337 RESID 28 (L): H 8.650 8.650 7.805 0.845 RESID 29 (T): N 118.000 118.000 115.126 2.874 RESID 29 (T): HA 3.960 3.960 3.993 -0.033 RESID 29 (T): C 176.500 176.500 176.125 0.375 RESID 29 (T): CA 67.000 67.000 66.516 0.484 RESID 29 (T): CB 68.800 68.800 68.890 -0.090 RESID 29 (T): H 8.450 8.450 7.998 0.452 RESID 30 (E): N 121.400 121.400 120.734 0.666 RESID 30 (E): HA 3.980 3.980 4.101 -0.121 RESID 30 (E): C 178.300 178.300 178.038 0.262 RESID 30 (E): CA 58.900 58.900 58.326 0.574 RESID 30 (E): CB 29.500 29.500 29.672 -0.173 RESID 30 (E): H 8.290 8.290 7.930 0.360 RESID 31 (A): N 119.000 119.000 120.516 -1.516 RESID 31 (A): HA 4.160 4.160 4.283 -0.123 RESID 31 (A): C 180.300 180.300 178.403 1.897 RESID 31 (A): CA 54.800 54.800 52.633 2.167 RESID 31 (A): CB 20.000 20.000 19.253 0.747 RESID 31 (A): H 7.850 7.850 7.994 -0.144 RESID 32 (G): N 102.900 102.900 106.489 -3.589 RESID 32 (G): C 172.700 172.700 174.294 -1.594 RESID 32 (G): CA 46.600 46.600 45.378 1.222 RESID 32 (G): H 7.560 7.560 7.886 -0.326 RESID 33 (S): N 112.300 112.300 114.605 -2.305 RESID 33 (S): HA 4.920 4.920 4.765 0.155 RESID 33 (S): CA 56.600 56.600 56.043 0.557 RESID 33 (S): CB 63.900 63.900 65.041 -1.141 RESID 33 (S): H 7.440 7.440 7.528 -0.088 RESID 34 (P): HA 4.720 4.720 4.508 0.212 RESID 34 (P): C 176.700 176.700 176.139 0.561 RESID 34 (P): CA 63.500 63.500 62.962 0.538 RESID 34 (P): CB 32.600 32.600 31.711 0.889 RESID 35 (V): N 125.100 125.100 124.886 0.214 RESID 35 (V): HA 4.310 4.310 4.282 0.028 RESID 35 (V): C 175.300 175.300 175.640 -0.340 RESID 35 (V): CA 61.700 61.700 60.922 0.778 RESID 35 (V): CB 35.700 35.700 33.914 1.786 RESID 35 (V): H 9.670 9.670 8.764 0.905 RESID 36 (K): N 125.900 125.900 125.281 0.619 RESID 36 (K): HA 4.830 4.830 4.207 0.623 RESID 36 (K): C 179.100 179.100 177.616 1.484 RESID 36 (K): CA 56.600 56.600 57.167 -0.567 RESID 36 (K): CB 33.400 33.400 33.009 0.391 RESID 36 (K): H 8.850 8.850 8.808 0.042 RESID 37 (L): N 124.400 124.400 125.405 -1.005 RESID 37 (L): HA 4.130 4.130 4.139 -0.009 RESID 37 (L): C 177.900 177.900 178.000 -0.100 RESID 37 (L): CA 58.700 58.700 58.206 0.494 RESID 37 (L): CB 42.400 42.400 41.938 0.462 RESID 37 (L): H 9.150 9.150 8.533 0.617 RESID 38 (A): N 117.400 117.400 119.549 -2.149 RESID 38 (A): HA 4.040 4.040 3.865 0.175 RESID 38 (A): C 180.300 180.300 179.777 0.523 RESID 38 (A): CA 55.700 55.700 55.286 0.414 RESID 38 (A): CB 18.700 18.700 17.905 0.795 RESID 38 (A): H 8.850 8.850 8.495 0.355 RESID 39 (Q): N 117.200 117.200 118.082 -0.882 RESID 39 (Q): HA 4.260 4.260 4.145 0.115 RESID 39 (Q): C 178.200 178.200 178.183 0.017 RESID 39 (Q): CA 58.200 58.200 58.402 -0.202 RESID 39 (Q): CB 28.200 28.200 28.708 -0.508 RESID 39 (Q): H 7.360 7.360 7.494 -0.134 RESID 40 (L): N 120.800 120.800 120.473 0.327 RESID 40 (L): HA 3.980 3.980 4.013 -0.033 RESID 40 (L): C 178.600 178.600 179.057 -0.457 RESID 40 (L): CA 58.900 58.900 57.725 1.175 RESID 40 (L): CB 42.200 42.200 41.708 0.492 RESID 40 (L): H 7.770 7.770 7.918 -0.148 RESID 41 (V): N 120.700 120.700 119.916 0.784 RESID 41 (V): HA 3.800 3.800 3.677 0.123 RESID 41 (V): C 178.800 178.800 178.174 0.626 RESID 41 (V): CA 66.100 66.100 66.585 -0.486 RESID 41 (V): CB 32.500 32.500 31.649 0.851 RESID 41 (V): H 8.600 8.600 8.020 0.580 RESID 42 (K): N 118.200 118.200 117.887 0.313 RESID 42 (K): HA 4.070 4.070 4.086 -0.016 RESID 42 (K): C 179.400 179.400 178.422 0.978 RESID 42 (K): CA 59.300 59.300 58.932 0.368 RESID 42 (K): CB 33.000 33.000 32.101 0.899 RESID 42 (K): H 7.030 7.030 7.411 -0.381 RESID 43 (E): N 116.100 116.100 119.820 -3.720 RESID 43 (E): HA 4.270 4.270 4.118 0.152 RESID 43 (E): C 179.200 179.200 178.363 0.837 RESID 43 (E): CA 58.800 58.800 58.607 0.193 RESID 43 (E): CB 31.200 31.200 29.663 1.537 RESID 43 (E): H 8.530 8.530 8.221 0.309 RESID 44 (C): N 113.600 113.600 117.107 -3.507 RESID 44 (C): HA 4.270 4.270 4.310 -0.040 RESID 44 (C): C 173.500 173.500 174.388 -0.888 RESID 44 (C): CA 60.200 60.200 59.055 1.145 RESID 44 (C): CB 28.100 28.100 28.010 0.090 RESID 44 (C): H 8.740 8.740 7.934 0.806 RESID 45 (Q): N 114.900 114.900 115.764 -0.864 RESID 45 (Q): HA 3.890 3.890 4.011 -0.121 RESID 45 (Q): C 173.500 173.500 174.691 -1.191 RESID 45 (Q): CA 56.500 56.500 56.828 -0.328 RESID 45 (Q): CB 26.300 26.300 25.897 0.403 RESID 45 (Q): H 7.630 7.630 7.563 0.067 RESID 46 (A): N 120.400 120.400 121.323 -0.923 RESID 46 (A): HA 4.890 4.890 4.847 0.043 RESID 46 (A): CA 49.100 49.100 49.547 -0.447 RESID 46 (A): CB 21.900 21.900 20.375 1.525 RESID 46 (A): H 7.300 7.300 7.540 -0.240 RESID 47 (P): HA 4.560 4.560 4.443 0.117 RESID 47 (P): C 177.600 177.600 177.892 -0.292 RESID 47 (P): CA 61.900 61.900 62.753 -0.853 RESID 47 (P): CB 33.000 33.000 32.375 0.625 RESID 48 (K): N 121.800 121.800 126.717 -4.917 RESID 48 (K): HA 3.680 3.680 3.769 -0.089 RESID 48 (K): C 177.400 177.400 178.534 -1.134 RESID 48 (K): CA 61.000 61.000 60.272 0.728 RESID 48 (K): CB 32.900 32.900 32.546 0.354 RESID 48 (K): H 8.760 8.760 8.895 -0.135 RESID 49 (R): N 116.400 116.400 118.290 -1.890 RESID 49 (R): HA 4.140 4.140 4.016 0.124 RESID 49 (R): C 178.700 178.700 178.148 0.552 RESID 49 (R): CA 59.700 59.700 59.671 0.029 RESID 49 (R): CB 29.900 29.900 29.710 0.190 RESID 49 (R): H 8.730 8.730 8.513 0.217 RESID 50 (E): N 119.200 119.200 119.410 -0.210 RESID 50 (E): HA 4.060 4.060 4.078 -0.018 RESID 50 (E): C 178.800 178.800 179.015 -0.215 RESID 50 (E): CA 59.100 59.100 59.011 0.089 RESID 50 (E): CB 30.300 30.300 29.446 0.854 RESID 50 (E): H 7.080 7.080 7.631 -0.551 RESID 51 (L): N 118.900 118.900 119.968 -1.068 RESID 51 (L): HA 3.740 3.740 3.715 0.025 RESID 51 (L): C 178.400 178.400 178.661 -0.261 RESID 51 (L): CA 58.200 58.200 58.393 -0.193 RESID 51 (L): CB 42.300 42.300 41.527 0.773 RESID 51 (L): H 8.090 8.090 8.045 0.045 RESID 52 (N): N 116.000 116.000 116.892 -0.892 RESID 52 (N): HA 4.550 4.550 3.823 0.727 RESID 52 (N): C 177.600 177.600 177.252 0.348 RESID 52 (N): CA 56.000 56.000 56.003 -0.003 RESID 52 (N): CB 38.100 38.100 37.733 0.367 RESID 52 (N): H 8.760 8.760 8.183 0.577 RESID 53 (Q): N 117.500 117.500 119.765 -2.265 RESID 53 (Q): HA 4.090 4.090 3.995 0.095 RESID 53 (Q): C 179.000 179.000 178.372 0.628 RESID 53 (Q): CA 59.400 59.400 59.038 0.362 RESID 53 (Q): CB 28.500 28.500 28.719 -0.219 RESID 53 (Q): H 7.410 7.410 7.578 -0.168 RESID 54 (V): N 120.100 120.100 119.394 0.706 RESID 54 (V): HA 3.660 3.660 3.645 0.015 RESID 54 (V): C 177.700 177.700 178.019 -0.319 RESID 54 (V): CA 66.500 66.500 66.368 0.133 RESID 54 (V): CB 32.000 32.000 31.558 0.442 RESID 54 (V): H 7.440 7.440 7.408 0.032 RESID 55 (L): N 122.100 122.100 121.052 1.048 RESID 55 (L): HA 3.410 3.410 3.410 -0.000 RESID 55 (L): C 178.800 178.800 178.781 0.019 RESID 55 (L): CA 58.400 58.400 57.901 0.499 RESID 55 (L): CB 40.400 40.400 40.738 -0.338 RESID 55 (L): H 8.810 8.810 8.130 0.680 RESID 56 (Y): N 115.000 115.000 116.091 -1.091 RESID 56 (Y): HA 4.150 4.150 4.293 -0.143 RESID 56 (Y): C 179.400 179.400 178.375 1.025 RESID 56 (Y): CA 63.500 63.500 59.571 3.929 RESID 56 (Y): CB 37.200 37.200 37.170 0.030 RESID 56 (Y): H 8.290 8.290 7.602 0.688 RESID 57 (R): N 123.200 123.200 120.725 2.475 RESID 57 (R): HA 4.200 4.200 4.090 0.110 RESID 57 (R): C 178.600 178.600 178.593 0.007 RESID 57 (R): CA 60.200 60.200 58.368 1.832 RESID 57 (R): CB 28.900 28.900 29.694 -0.794 RESID 57 (R): H 7.400 7.400 7.490 -0.090 RESID 58 (M): N 119.100 119.100 118.564 0.536 RESID 58 (M): HA 4.000 4.000 4.326 -0.326 RESID 58 (M): C 178.700 178.700 178.220 0.480 RESID 58 (M): CA 59.600 59.600 58.893 0.707 RESID 58 (M): CB 35.400 35.400 32.525 2.875 RESID 58 (M): H 8.710 8.710 8.324 0.386 RESID 59 (K): N 123.100 123.100 120.580 2.520 RESID 59 (K): HA 4.460 4.460 4.462 -0.002 RESID 59 (K): C 180.900 180.900 179.126 1.774 RESID 59 (K): CA 59.200 59.200 59.473 -0.273 RESID 59 (K): CB 33.400 33.400 32.627 0.773 RESID 59 (K): H 8.870 8.870 8.200 0.670 RESID 60 (K): N 123.700 123.700 119.337 4.363 RESID 60 (K): HA 4.230 4.230 4.194 0.036 RESID 60 (K): C 178.200 178.200 178.582 -0.382 RESID 60 (K): CA 59.400 59.400 58.755 0.645 RESID 60 (K): CB 32.000 32.000 32.560 -0.560 RESID 60 (K): H 7.690 7.690 7.585 0.105 RESID 61 (E): N 116.100 116.100 116.915 -0.815 RESID 61 (E): HA 4.220 4.220 4.181 0.039 RESID 61 (E): C 175.100 175.100 176.329 -1.229 RESID 61 (E): CA 56.200 56.200 57.361 -1.161 RESID 61 (E): CB 30.000 30.000 29.838 0.162 RESID 61 (E): H 7.560 7.560 7.802 -0.242 RESID 62 (L): N 114.000 114.000 114.600 -0.600 RESID 62 (L): HA 4.210 4.210 4.031 0.179 RESID 62 (L): C 176.500 176.500 177.411 -0.911 RESID 62 (L): CA 56.300 56.300 56.126 0.174 RESID 62 (L): CB 37.900 37.900 39.081 -1.181 RESID 62 (L): H 7.980 7.980 7.345 0.635 RESID 63 (K): N 115.300 115.300 117.605 -2.305 RESID 63 (K): HA 4.260 4.260 4.109 0.151 RESID 63 (K): C 178.000 178.000 176.512 1.488 RESID 63 (K): CA 58.000 58.000 58.970 -0.970 RESID 63 (K): CB 36.200 36.200 33.105 3.095 RESID 63 (K): H 8.370 8.370 8.113 0.257 RESID 64 (V): N 107.100 107.100 112.349 -5.249 RESID 64 (V): HA 5.170 5.170 5.181 -0.011 RESID 64 (V): C 174.300 174.300 174.838 -0.538 RESID 64 (V): CA 58.400 58.400 59.834 -1.434 RESID 64 (V): CB 36.500 36.500 35.923 0.577 RESID 64 (V): H 7.050 7.050 7.500 -0.450 RESID 65 (S): N 114.600 114.600 116.075 -1.475 RESID 65 (S): HA 4.740 4.740 4.863 -0.123 RESID 65 (S): C 171.400 171.400 172.522 -1.122 RESID 65 (S): CA 57.500 57.500 56.421 1.079 RESID 65 (S): CB 66.300 66.300 65.632 0.668 RESID 65 (S): H 9.120 9.120 8.834 0.286 RESID 66 (L): N 125.800 125.800 128.266 -2.466 RESID 66 (L): HA 4.270 4.270 4.477 -0.207 RESID 66 (L): C 177.600 177.600 176.968 0.632 RESID 66 (L): CA 53.400 53.400 54.087 -0.687 RESID 66 (L): CB 43.200 43.200 42.193 1.008 RESID 66 (L): H 8.160 8.160 8.752 -0.592 RESID 67 (T): N 119.200 119.200 118.958 0.242 RESID 67 (T): HA 4.080 4.080 4.357 -0.277 RESID 67 (T): C 174.700 174.700 175.137 -0.437 RESID 67 (T): CA 63.400 63.400 62.706 0.694 RESID 67 (T): CB 68.200 68.200 69.760 -1.560 RESID 67 (T): H 8.220 8.220 8.565 -0.345 RESID 68 (S): N 118.100 118.100 116.977 1.123 RESID 68 (S): HA 4.480 4.480 4.925 -0.445 RESID 68 (S): CA 57.600 57.600 55.590 2.010 RESID 68 (S): CB 62.000 62.000 63.629 -1.629 RESID 68 (S): H 8.060 8.060 7.414 0.646 RESID 69 (P): HA 4.090 4.090 4.116 -0.026 RESID 69 (P): C 177.700 177.700 176.217 1.483 RESID 69 (P): CA 66.100 66.100 65.603 0.497 RESID 69 (P): CB 30.900 30.900 31.854 -0.954 RESID 70 (A): N 126.100 126.100 117.487 8.613 RESID 70 (A): HA 4.080 4.080 4.452 -0.372 RESID 70 (A): C 174.500 174.500 175.432 -0.932 RESID 70 (A): CA 53.100 53.100 51.448 1.652 RESID 70 (A): CB 18.800 18.800 19.862 -1.062 RESID 70 (A): H 8.920 8.920 7.836 1.084 RESID 71 (T): N 115.800 115.800 116.624 -0.824 RESID 71 (T): HA 4.770 4.770 4.754 0.016 RESID 71 (T): C 171.600 171.600 172.432 -0.832 RESID 71 (T): CA 63.400 63.400 62.619 0.781 RESID 71 (T): CB 70.000 70.000 70.893 -0.893 RESID 71 (T): H 7.740 7.740 7.958 -0.218 RESID 72 (W): N 126.400 126.400 127.188 -0.788 RESID 72 (W): HA 5.400 5.400 5.726 -0.326 RESID 72 (W): C 175.000 175.000 175.279 -0.279 RESID 72 (W): CA 56.200 56.200 55.767 0.433 RESID 72 (W): CB 33.500 33.500 33.130 0.370 RESID 72 (W): H 8.750 8.750 9.016 -0.266 RESID 73 (C): N 117.700 117.700 119.675 -1.975 RESID 73 (C): HA 5.040 5.040 4.890 0.150 RESID 73 (C): C 173.000 173.000 173.621 -0.621 RESID 73 (C): CA 56.300 56.300 56.249 0.051 RESID 73 (C): CB 32.100 32.100 31.510 0.590 RESID 73 (C): H 9.440 9.440 9.250 0.190 RESID 74 (L): N 124.100 124.100 125.377 -1.277 RESID 74 (L): HA 4.220 4.220 4.263 -0.043 RESID 74 (L): C 177.200 177.200 176.757 0.443 RESID 74 (L): CA 56.600 56.600 55.578 1.022 RESID 74 (L): CB 43.200 43.200 41.919 1.281 RESID 74 (L): H 8.380 8.380 8.815 -0.435 RESID 75 (G): N 112.300 112.300 113.635 -1.335 RESID 75 (G): C 173.100 173.100 175.477 -2.377 RESID 75 (G): CA 44.600 44.600 46.108 -1.508 RESID 75 (G): H 7.930 7.930 8.194 -0.264 RESID 76 (G): N 108.300 108.300 109.275 -0.975 RESID 76 (G): C 173.900 173.900 173.979 -0.079 RESID 76 (G): CA 45.200 45.200 44.534 0.666 RESID 76 (G): H 8.130 8.130 7.771 0.359 RESID 77 (T): N 113.400 113.400 114.984 -1.584 RESID 77 (T): HA 4.370 4.370 4.401 -0.031 RESID 77 (T): C 173.800 173.800 174.154 -0.354 RESID 77 (T): CA 61.500 61.500 60.716 0.784 RESID 77 (T): CB 70.400 70.400 70.608 -0.208 RESID 77 (T): H 8.020 8.020 7.558 0.462 RESID 78 (D): N 124.600 124.600 122.544 2.056 RESID 78 (D): HA 4.870 4.870 4.758 0.112 RESID 78 (D): CA 52.800 52.800 54.022 -1.222 RESID 78 (D): CB 40.900 40.900 40.865 0.035 RESID 78 (D): H 8.440 8.440 8.435 0.005 RESID 79 (P): HA 4.440 4.440 4.384 0.056 RESID 79 (P): C 176.100 176.100 176.708 -0.608 RESID 79 (P): CA 63.400 63.400 63.775 -0.375 RESID 79 (P): CB 32.200 32.200 32.212 -0.012 N HA C CA CB H RESID 11 (M): -3.882 0.079 -0.301 0.407 0.773 0.443 RESID 12 (A): -2.249 0.056 0.549 -0.552 0.875 -0.198 RESID 13 (D): 1.696 0.270 ----- -2.234 1.362 -0.337 RESID 14 (P): ----- -0.111 1.148 1.210 -0.403 ----- RESID 15 (G): 1.775 ----- -0.849 1.565 ----- 0.235 RESID 16 (R): 2.173 0.230 -0.581 -1.048 0.560 -0.610 RESID 17 (E): 0.024 0.015 -0.828 -0.194 0.514 -0.310 RESID 18 (G): 1.402 ----- -0.568 -0.596 ----- -0.263 RESID 19 (H): -1.764 -0.018 -0.040 0.018 -0.624 0.297 RESID 20 (L): -1.009 -0.027 -0.642 0.029 0.186 -0.079 RESID 21 (E): 0.216 -0.034 -1.151 0.733 -0.203 0.183 RESID 22 (Q): -3.602 0.009 0.321 0.180 -0.153 -0.072 RESID 23 (R): 2.206 0.125 -0.913 -0.071 -0.444 0.152 RESID 24 (I): -0.670 -0.402 -0.365 0.761 0.983 0.969 RESID 25 (L): -1.685 -0.057 1.016 0.707 -0.051 0.071 RESID 26 (Q): 3.337 0.031 -0.412 0.745 -0.598 0.416 RESID 27 (V): 0.105 -0.033 1.286 -0.568 0.091 0.187 RESID 28 (L): -1.593 -0.031 0.790 0.878 0.337 0.845 RESID 29 (T): 2.874 -0.033 0.375 0.484 -0.090 0.452 RESID 30 (E): 0.666 -0.121 0.262 0.574 -0.173 0.360 RESID 31 (A): -1.516 -0.123 1.897 2.167 0.747 -0.144 RESID 32 (G): -3.589 ----- -1.594 1.222 ----- -0.326 RESID 33 (S): -2.305 0.155 ----- 0.557 -1.141 -0.088 RESID 34 (P): ----- 0.212 0.561 0.538 0.889 ----- RESID 35 (V): 0.214 0.028 -0.340 0.778 1.786 0.905 RESID 36 (K): 0.619 0.623 1.484 -0.567 0.391 0.042 RESID 37 (L): -1.005 -0.009 -0.100 0.494 0.462 0.617 RESID 38 (A): -2.149 0.175 0.523 0.414 0.795 0.355 RESID 39 (Q): -0.882 0.115 0.017 -0.202 -0.508 -0.134 RESID 40 (L): 0.327 -0.033 -0.457 1.175 0.492 -0.148 RESID 41 (V): 0.784 0.123 0.626 -0.486 0.851 0.580 RESID 42 (K): 0.313 -0.016 0.978 0.368 0.899 -0.381 RESID 43 (E): -3.720 0.152 0.837 0.193 1.537 0.309 RESID 44 (C): -3.507 -0.040 -0.888 1.145 0.090 0.806 RESID 45 (Q): -0.864 -0.121 -1.191 -0.328 0.403 0.067 RESID 46 (A): -0.923 0.043 ----- -0.447 1.525 -0.240 RESID 47 (P): ----- 0.117 -0.292 -0.853 0.625 ----- RESID 48 (K): -4.917 -0.089 -1.134 0.728 0.354 -0.135 RESID 49 (R): -1.890 0.124 0.552 0.029 0.190 0.217 RESID 50 (E): -0.210 -0.018 -0.215 0.089 0.854 -0.551 RESID 51 (L): -1.068 0.025 -0.261 -0.193 0.773 0.045 RESID 52 (N): -0.892 0.727 0.348 -0.003 0.367 0.577 RESID 53 (Q): -2.265 0.095 0.628 0.362 -0.219 -0.168 RESID 54 (V): 0.706 0.015 -0.319 0.133 0.442 0.032 RESID 55 (L): 1.048 -0.000 0.019 0.499 -0.338 0.680 RESID 56 (Y): -1.091 -0.143 1.025 3.929 0.030 0.688 RESID 57 (R): 2.475 0.110 0.007 1.832 -0.794 -0.090 RESID 58 (M): 0.536 -0.326 0.480 0.707 2.875 0.386 RESID 59 (K): 2.520 -0.002 1.774 -0.273 0.773 0.670 RESID 60 (K): 4.363 0.036 -0.382 0.645 -0.560 0.105 RESID 61 (E): -0.815 0.039 -1.229 -1.161 0.162 -0.242 RESID 62 (L): -0.600 0.179 -0.911 0.174 -1.181 0.635 RESID 63 (K): -2.305 0.151 1.488 -0.970 3.095 0.257 RESID 64 (V): -5.249 -0.011 -0.538 -1.434 0.577 -0.450 RESID 65 (S): -1.475 -0.123 -1.122 1.079 0.668 0.286 RESID 66 (L): -2.466 -0.207 0.632 -0.687 1.008 -0.592 RESID 67 (T): 0.242 -0.277 -0.437 0.694 -1.560 -0.345 RESID 68 (S): 1.123 -0.445 ----- 2.010 -1.629 0.646 RESID 69 (P): ----- -0.026 1.483 0.497 -0.954 ----- RESID 70 (A): 8.613 -0.372 -0.932 1.652 -1.062 1.084 RESID 71 (T): -0.824 0.016 -0.832 0.781 -0.893 -0.218 RESID 72 (W): -0.788 -0.326 -0.279 0.433 0.370 -0.266 RESID 73 (C): -1.975 0.150 -0.621 0.051 0.590 0.190 RESID 74 (L): -1.277 -0.043 0.443 1.022 1.281 -0.435 RESID 75 (G): -1.335 ----- -2.377 -1.508 ----- -0.264 RESID 76 (G): -0.975 ----- -0.079 0.666 ----- 0.359 RESID 77 (T): -1.584 -0.031 -0.354 0.784 -0.208 0.462 RESID 78 (D): 2.056 0.112 ----- -1.222 0.035 0.005 RESID 79 (P): ----- 0.056 -0.608 -0.375 -0.012 ----- DATA CS_STAT_INFO N RMS: 2.304 ppm Count: 64 Average Difference: 0.445 +/- 2.279 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 65 Average Difference: -0.014 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 65 Average Difference: 0.038 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 70 Average Difference: -0.290 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 65 Average Difference: -0.292 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 64 Average Difference: -0.133 +/- 0.415 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.424 0.236 RESID 10 (H): C 175.000 175.000 175.686 -0.686 RESID 10 (H): CA 56.300 56.300 57.184 -0.884 RESID 10 (H): CB 30.200 30.200 30.223 -0.023 RESID 11 (M): N 121.500 121.500 118.324 3.176 RESID 11 (M): HA 4.400 4.400 4.174 0.226 RESID 11 (M): C 175.500 175.500 174.338 1.162 RESID 11 (M): CA 55.600 55.600 55.361 0.239 RESID 11 (M): CB 33.100 33.100 31.638 1.462 RESID 11 (M): H 8.220 8.220 7.884 0.336 RESID 12 (A): N 125.100 125.100 125.887 -0.787 RESID 12 (A): HA 4.280 4.280 4.200 0.080 RESID 12 (A): C 177.000 177.000 176.004 0.996 RESID 12 (A): CA 52.400 52.400 52.452 -0.052 RESID 12 (A): CB 19.400 19.400 18.667 0.733 RESID 12 (A): H 8.320 8.320 8.258 0.062 RESID 13 (D): N 120.770 120.770 122.054 -1.284 RESID 13 (D): HA 4.860 4.860 4.799 0.061 RESID 13 (D): CA 52.100 52.100 52.669 -0.569 RESID 13 (D): CB 41.600 41.600 41.248 0.352 RESID 13 (D): H 8.310 8.310 8.410 -0.100 RESID 14 (P): HA 4.410 4.410 4.602 -0.192 RESID 14 (P): C 178.000 178.000 177.440 0.560 RESID 14 (P): CA 64.000 64.000 62.694 1.306 RESID 14 (P): CB 32.100 32.100 32.163 -0.063 RESID 15 (G): N 108.300 108.300 108.592 -0.292 RESID 15 (G): C 174.900 174.900 176.072 -1.172 RESID 15 (G): CA 45.500 45.500 46.467 -0.967 RESID 15 (G): H 8.520 8.520 8.069 0.451 RESID 16 (R): N 121.700 121.700 123.563 -1.863 RESID 16 (R): HA 4.210 4.210 4.008 0.202 RESID 16 (R): C 177.600 177.600 178.452 -0.852 RESID 16 (R): CA 58.000 58.000 59.581 -1.581 RESID 16 (R): CB 30.600 30.600 30.288 0.312 RESID 16 (R): H 8.050 8.050 8.001 0.049 RESID 17 (E): N 119.900 119.900 119.305 0.595 RESID 17 (E): HA 4.040 4.040 4.181 -0.141 RESID 17 (E): C 178.100 178.100 179.024 -0.924 RESID 17 (E): CA 59.400 59.400 59.513 -0.112 RESID 17 (E): CB 29.500 29.500 28.579 0.920 RESID 17 (E): H 8.660 8.660 8.069 0.591 RESID 18 (G): N 108.200 108.200 108.396 -0.196 RESID 18 (G): C 175.900 175.900 176.449 -0.549 RESID 18 (G): CA 46.500 46.500 47.002 -0.502 RESID 18 (G): H 8.300 8.300 8.487 -0.187 RESID 19 (H): N 120.600 120.600 122.797 -2.197 RESID 19 (H): HA 4.490 4.490 4.718 -0.228 RESID 19 (H): C 177.400 177.400 178.126 -0.726 RESID 19 (H): CA 58.600 58.600 58.871 -0.271 RESID 19 (H): CB 29.800 29.800 29.722 0.078 RESID 19 (H): H 8.100 8.100 7.847 0.253 RESID 20 (L): N 121.100 121.100 121.362 -0.262 RESID 20 (L): HA 4.020 4.020 4.152 -0.132 RESID 20 (L): C 178.100 178.100 178.874 -0.774 RESID 20 (L): CA 58.200 58.200 58.108 0.092 RESID 20 (L): CB 41.500 41.500 41.453 0.047 RESID 20 (L): H 8.350 8.350 8.630 -0.280 RESID 21 (E): N 119.400 119.400 119.587 -0.187 RESID 21 (E): HA 3.790 3.790 3.938 -0.148 RESID 21 (E): C 177.600 177.600 179.084 -1.484 RESID 21 (E): CA 60.200 60.200 59.358 0.842 RESID 21 (E): CB 29.300 29.300 29.532 -0.232 RESID 21 (E): H 8.580 8.580 8.096 0.484 RESID 22 (Q): N 115.600 115.600 118.574 -2.974 RESID 22 (Q): HA 3.940 3.940 4.019 -0.079 RESID 22 (Q): C 178.900 178.900 178.905 -0.005 RESID 22 (Q): CA 59.100 59.100 58.827 0.273 RESID 22 (Q): CB 28.300 28.300 28.689 -0.389 RESID 22 (Q): H 7.610 7.610 7.858 -0.248 RESID 23 (R): N 120.800 120.800 119.139 1.661 RESID 23 (R): HA 4.120 4.120 4.075 0.045 RESID 23 (R): C 178.000 178.000 178.706 -0.706 RESID 23 (R): CA 58.300 58.300 58.235 0.065 RESID 23 (R): CB 29.400 29.400 29.862 -0.462 RESID 23 (R): H 8.000 8.000 7.851 0.149 RESID 24 (I): N 120.000 120.000 120.507 -0.507 RESID 24 (I): HA 3.240 3.240 3.659 -0.419 RESID 24 (I): C 177.800 177.800 178.083 -0.283 RESID 24 (I): CA 66.100 66.100 65.353 0.747 RESID 24 (I): CB 38.700 38.700 37.608 1.092 RESID 24 (I): H 8.740 8.740 8.013 0.727 RESID 25 (L): N 117.100 117.100 118.934 -1.834 RESID 25 (L): HA 3.830 3.830 3.909 -0.079 RESID 25 (L): C 180.300 180.300 179.117 1.183 RESID 25 (L): CA 58.500 58.500 57.634 0.866 RESID 25 (L): CB 41.300 41.300 41.462 -0.162 RESID 25 (L): H 8.090 8.090 7.629 0.461 RESID 26 (Q): N 122.700 122.700 118.764 3.936 RESID 26 (Q): HA 4.030 4.030 4.096 -0.066 RESID 26 (Q): C 178.100 178.100 178.572 -0.472 RESID 26 (Q): CA 59.800 59.800 58.617 1.183 RESID 26 (Q): CB 28.100 28.100 28.041 0.059 RESID 26 (Q): H 8.230 8.230 7.649 0.581 RESID 27 (V): N 120.700 120.700 120.203 0.497 RESID 27 (V): HA 3.680 3.680 3.724 -0.044 RESID 27 (V): C 179.600 179.600 178.446 1.154 RESID 27 (V): CA 66.400 66.400 66.539 -0.139 RESID 27 (V): CB 31.700 31.700 31.163 0.537 RESID 27 (V): H 8.330 8.330 8.210 0.120 RESID 28 (L): N 117.500 117.500 118.737 -1.237 RESID 28 (L): HA 4.130 4.130 4.123 0.007 RESID 28 (L): C 180.500 180.500 179.922 0.578 RESID 28 (L): CA 58.200 58.200 57.704 0.496 RESID 28 (L): CB 41.800 41.800 41.533 0.266 RESID 28 (L): H 8.650 8.650 7.892 0.758 RESID 29 (T): N 118.000 118.000 114.652 3.348 RESID 29 (T): HA 3.960 3.960 4.125 -0.165 RESID 29 (T): C 176.500 176.500 176.287 0.213 RESID 29 (T): CA 67.000 67.000 65.965 1.035 RESID 29 (T): CB 68.800 68.800 68.733 0.067 RESID 29 (T): H 8.450 8.450 7.796 0.654 RESID 30 (E): N 121.400 121.400 120.515 0.885 RESID 30 (E): HA 3.980 3.980 4.139 -0.159 RESID 30 (E): C 178.300 178.300 178.552 -0.252 RESID 30 (E): CA 58.900 58.900 58.466 0.434 RESID 30 (E): CB 29.500 29.500 29.707 -0.207 RESID 30 (E): H 8.290 8.290 7.873 0.417 RESID 31 (A): N 119.000 119.000 120.035 -1.035 RESID 31 (A): HA 4.160 4.160 4.166 -0.006 RESID 31 (A): C 180.300 180.300 178.933 1.367 RESID 31 (A): CA 54.800 54.800 53.647 1.153 RESID 31 (A): CB 20.000 20.000 19.081 0.919 RESID 31 (A): H 7.850 7.850 7.814 0.036 RESID 32 (G): N 102.900 102.900 105.965 -3.065 RESID 32 (G): C 172.700 172.700 174.046 -1.346 RESID 32 (G): CA 46.600 46.600 45.824 0.776 RESID 32 (G): H 7.560 7.560 8.084 -0.524 RESID 33 (S): N 112.300 112.300 114.251 -1.951 RESID 33 (S): HA 4.920 4.920 4.768 0.152 RESID 33 (S): CA 56.600 56.600 56.221 0.379 RESID 33 (S): CB 63.900 63.900 64.433 -0.533 RESID 33 (S): H 7.440 7.440 7.551 -0.111 RESID 34 (P): HA 4.720 4.720 4.557 0.163 RESID 34 (P): C 176.700 176.700 176.246 0.454 RESID 34 (P): CA 63.500 63.500 62.991 0.509 RESID 34 (P): CB 32.600 32.600 31.677 0.922 RESID 35 (V): N 125.100 125.100 124.860 0.240 RESID 35 (V): HA 4.310 4.310 4.318 -0.008 RESID 35 (V): C 175.300 175.300 175.720 -0.420 RESID 35 (V): CA 61.700 61.700 60.961 0.739 RESID 35 (V): CB 35.700 35.700 33.772 1.928 RESID 35 (V): H 9.670 9.670 8.524 1.146 RESID 36 (K): N 125.900 125.900 126.461 -0.561 RESID 36 (K): HA 4.830 4.830 4.242 0.588 RESID 36 (K): C 179.100 179.100 177.577 1.523 RESID 36 (K): CA 56.600 56.600 56.918 -0.318 RESID 36 (K): CB 33.400 33.400 32.979 0.421 RESID 36 (K): H 8.850 8.850 8.766 0.084 RESID 37 (L): N 124.400 124.400 125.127 -0.727 RESID 37 (L): HA 4.130 4.130 4.072 0.058 RESID 37 (L): C 177.900 177.900 177.932 -0.032 RESID 37 (L): CA 58.700 58.700 57.953 0.747 RESID 37 (L): CB 42.400 42.400 41.861 0.539 RESID 37 (L): H 9.150 9.150 8.707 0.443 RESID 38 (A): N 117.400 117.400 120.705 -3.305 RESID 38 (A): HA 4.040 4.040 3.832 0.208 RESID 38 (A): C 180.300 180.300 179.775 0.525 RESID 38 (A): CA 55.700 55.700 55.483 0.218 RESID 38 (A): CB 18.700 18.700 17.834 0.866 RESID 38 (A): H 8.850 8.850 8.508 0.342 RESID 39 (Q): N 117.200 117.200 118.101 -0.901 RESID 39 (Q): HA 4.260 4.260 4.157 0.103 RESID 39 (Q): C 178.200 178.200 178.220 -0.020 RESID 39 (Q): CA 58.200 58.200 58.230 -0.030 RESID 39 (Q): CB 28.200 28.200 28.554 -0.354 RESID 39 (Q): H 7.360 7.360 7.643 -0.283 RESID 40 (L): N 120.800 120.800 120.781 0.019 RESID 40 (L): HA 3.980 3.980 3.999 -0.019 RESID 40 (L): C 178.600 178.600 179.078 -0.478 RESID 40 (L): CA 58.900 58.900 57.940 0.960 RESID 40 (L): CB 42.200 42.200 41.796 0.404 RESID 40 (L): H 7.770 7.770 8.151 -0.381 RESID 41 (V): N 120.700 120.700 119.643 1.057 RESID 41 (V): HA 3.800 3.800 3.750 0.050 RESID 41 (V): C 178.800 178.800 177.828 0.972 RESID 41 (V): CA 66.100 66.100 66.288 -0.188 RESID 41 (V): CB 32.500 32.500 31.517 0.984 RESID 41 (V): H 8.600 8.600 8.112 0.488 RESID 42 (K): N 118.200 118.200 119.149 -0.949 RESID 42 (K): HA 4.070 4.070 3.998 0.072 RESID 42 (K): C 179.400 179.400 179.095 0.305 RESID 42 (K): CA 59.300 59.300 59.428 -0.128 RESID 42 (K): CB 33.000 33.000 32.303 0.697 RESID 42 (K): H 7.030 7.030 7.235 -0.205 RESID 43 (E): N 116.100 116.100 118.312 -2.212 RESID 43 (E): HA 4.270 4.270 4.131 0.139 RESID 43 (E): C 179.200 179.200 178.755 0.445 RESID 43 (E): CA 58.800 58.800 58.833 -0.033 RESID 43 (E): CB 31.200 31.200 29.736 1.464 RESID 43 (E): H 8.530 8.530 8.442 0.088 RESID 44 (C): N 113.600 113.600 116.472 -2.872 RESID 44 (C): HA 4.270 4.270 4.278 -0.008 RESID 44 (C): C 173.500 173.500 174.673 -1.173 RESID 44 (C): CA 60.200 60.200 59.531 0.669 RESID 44 (C): CB 28.100 28.100 27.433 0.667 RESID 44 (C): H 8.740 8.740 7.881 0.859 RESID 45 (Q): N 114.900 114.900 114.379 0.521 RESID 45 (Q): HA 3.890 3.890 4.064 -0.174 RESID 45 (Q): C 173.500 173.500 174.558 -1.058 RESID 45 (Q): CA 56.500 56.500 57.008 -0.508 RESID 45 (Q): CB 26.300 26.300 26.213 0.087 RESID 45 (Q): H 7.630 7.630 7.652 -0.022 RESID 46 (A): N 120.400 120.400 121.282 -0.882 RESID 46 (A): HA 4.890 4.890 4.700 0.190 RESID 46 (A): CA 49.100 49.100 49.879 -0.779 RESID 46 (A): CB 21.900 21.900 19.797 2.103 RESID 46 (A): H 7.300 7.300 7.648 -0.348 RESID 47 (P): HA 4.560 4.560 4.468 0.092 RESID 47 (P): C 177.600 177.600 177.775 -0.175 RESID 47 (P): CA 61.900 61.900 62.736 -0.836 RESID 47 (P): CB 33.000 33.000 32.272 0.728 RESID 48 (K): N 121.800 121.800 126.261 -4.461 RESID 48 (K): HA 3.680 3.680 3.798 -0.118 RESID 48 (K): C 177.400 177.400 178.576 -1.176 RESID 48 (K): CA 61.000 61.000 60.513 0.487 RESID 48 (K): CB 32.900 32.900 32.524 0.376 RESID 48 (K): H 8.760 8.760 8.930 -0.170 RESID 49 (R): N 116.400 116.400 116.728 -0.328 RESID 49 (R): HA 4.140 4.140 4.039 0.101 RESID 49 (R): C 178.700 178.700 178.688 0.012 RESID 49 (R): CA 59.700 59.700 59.380 0.320 RESID 49 (R): CB 29.900 29.900 29.762 0.138 RESID 49 (R): H 8.730 8.730 8.630 0.100 RESID 50 (E): N 119.200 119.200 120.651 -1.451 RESID 50 (E): HA 4.060 4.060 4.094 -0.034 RESID 50 (E): C 178.800 178.800 178.768 0.032 RESID 50 (E): CA 59.100 59.100 59.068 0.032 RESID 50 (E): CB 30.300 30.300 29.356 0.944 RESID 50 (E): H 7.080 7.080 7.656 -0.576 RESID 51 (L): N 118.900 118.900 119.858 -0.958 RESID 51 (L): HA 3.740 3.740 3.772 -0.032 RESID 51 (L): C 178.400 178.400 178.778 -0.378 RESID 51 (L): CA 58.200 58.200 58.386 -0.186 RESID 51 (L): CB 42.300 42.300 41.667 0.633 RESID 51 (L): H 8.090 8.090 7.979 0.111 RESID 52 (N): N 116.000 116.000 116.609 -0.609 RESID 52 (N): HA 4.550 4.550 4.239 0.311 RESID 52 (N): C 177.600 177.600 177.808 -0.208 RESID 52 (N): CA 56.000 56.000 56.852 -0.852 RESID 52 (N): CB 38.100 38.100 38.668 -0.568 RESID 52 (N): H 8.760 8.760 8.227 0.533 RESID 53 (Q): N 117.500 117.500 119.348 -1.848 RESID 53 (Q): HA 4.090 4.090 4.042 0.048 RESID 53 (Q): C 179.000 179.000 178.583 0.417 RESID 53 (Q): CA 59.400 59.400 58.442 0.958 RESID 53 (Q): CB 28.500 28.500 28.384 0.116 RESID 53 (Q): H 7.410 7.410 7.566 -0.156 RESID 54 (V): N 120.100 120.100 120.131 -0.031 RESID 54 (V): HA 3.660 3.660 3.676 -0.016 RESID 54 (V): C 177.700 177.700 178.040 -0.340 RESID 54 (V): CA 66.500 66.500 66.532 -0.032 RESID 54 (V): CB 32.000 32.000 31.487 0.513 RESID 54 (V): H 7.440 7.440 7.652 -0.212 RESID 55 (L): N 122.100 122.100 119.060 3.040 RESID 55 (L): HA 3.410 3.410 3.797 -0.387 RESID 55 (L): C 178.800 178.800 178.906 -0.106 RESID 55 (L): CA 58.400 58.400 57.623 0.777 RESID 55 (L): CB 40.400 40.400 40.883 -0.483 RESID 55 (L): H 8.810 8.810 8.075 0.735 RESID 56 (Y): N 115.000 115.000 116.219 -1.219 RESID 56 (Y): HA 4.150 4.150 4.367 -0.217 RESID 56 (Y): C 179.400 179.400 178.172 1.228 RESID 56 (Y): CA 63.500 63.500 61.039 2.461 RESID 56 (Y): CB 37.200 37.200 37.891 -0.691 RESID 56 (Y): H 8.290 8.290 7.813 0.477 RESID 57 (R): N 123.200 123.200 120.583 2.617 RESID 57 (R): HA 4.200 4.200 4.074 0.126 RESID 57 (R): C 178.600 178.600 178.202 0.398 RESID 57 (R): CA 60.200 60.200 58.659 1.541 RESID 57 (R): CB 28.900 28.900 29.998 -1.098 RESID 57 (R): H 7.400 7.400 7.740 -0.340 RESID 58 (M): N 119.100 119.100 117.140 1.960 RESID 58 (M): HA 4.000 4.000 4.121 -0.121 RESID 58 (M): C 178.700 178.700 178.226 0.474 RESID 58 (M): CA 59.600 59.600 59.316 0.284 RESID 58 (M): CB 35.400 35.400 32.686 2.714 RESID 58 (M): H 8.710 8.710 8.216 0.494 RESID 59 (K): N 123.100 123.100 118.505 4.595 RESID 59 (K): HA 4.460 4.460 4.282 0.178 RESID 59 (K): C 180.900 180.900 178.664 2.236 RESID 59 (K): CA 59.200 59.200 59.122 0.078 RESID 59 (K): CB 33.400 33.400 32.019 1.381 RESID 59 (K): H 8.870 8.870 8.100 0.770 RESID 60 (K): N 123.700 123.700 119.253 4.447 RESID 60 (K): HA 4.230 4.230 4.158 0.072 RESID 60 (K): C 178.200 178.200 178.009 0.191 RESID 60 (K): CA 59.400 59.400 58.618 0.782 RESID 60 (K): CB 32.000 32.000 32.272 -0.272 RESID 60 (K): H 7.690 7.690 7.688 0.002 RESID 61 (E): N 116.100 116.100 115.753 0.347 RESID 61 (E): HA 4.220 4.220 4.273 -0.053 RESID 61 (E): C 175.100 175.100 176.387 -1.287 RESID 61 (E): CA 56.200 56.200 55.770 0.430 RESID 61 (E): CB 30.000 30.000 29.536 0.464 RESID 61 (E): H 7.560 7.560 7.705 -0.145 RESID 62 (L): N 114.000 114.000 115.615 -1.615 RESID 62 (L): HA 4.210 4.210 4.020 0.190 RESID 62 (L): C 176.500 176.500 177.467 -0.967 RESID 62 (L): CA 56.300 56.300 56.034 0.266 RESID 62 (L): CB 37.900 37.900 38.632 -0.732 RESID 62 (L): H 7.980 7.980 7.793 0.187 RESID 63 (K): N 115.300 115.300 117.905 -2.605 RESID 63 (K): HA 4.260 4.260 4.140 0.120 RESID 63 (K): C 178.000 178.000 176.233 1.767 RESID 63 (K): CA 58.000 58.000 59.263 -1.262 RESID 63 (K): CB 36.200 36.200 33.513 2.687 RESID 63 (K): H 8.370 8.370 8.155 0.215 RESID 64 (V): N 107.100 107.100 113.346 -6.246 RESID 64 (V): HA 5.170 5.170 4.924 0.246 RESID 64 (V): C 174.300 174.300 174.947 -0.647 RESID 64 (V): CA 58.400 58.400 59.825 -1.425 RESID 64 (V): CB 36.500 36.500 35.410 1.090 RESID 64 (V): H 7.050 7.050 7.327 -0.277 RESID 65 (S): N 114.600 114.600 118.901 -4.301 RESID 65 (S): HA 4.740 4.740 4.881 -0.141 RESID 65 (S): C 171.400 171.400 173.096 -1.696 RESID 65 (S): CA 57.500 57.500 56.745 0.755 RESID 65 (S): CB 66.300 66.300 65.231 1.069 RESID 65 (S): H 9.120 9.120 8.857 0.263 RESID 66 (L): N 125.800 125.800 126.860 -1.060 RESID 66 (L): HA 4.270 4.270 4.156 0.114 RESID 66 (L): C 177.600 177.600 176.911 0.689 RESID 66 (L): CA 53.400 53.400 54.108 -0.708 RESID 66 (L): CB 43.200 43.200 41.570 1.630 RESID 66 (L): H 8.160 8.160 8.828 -0.668 RESID 67 (T): N 119.200 119.200 120.954 -1.754 RESID 67 (T): HA 4.080 4.080 4.403 -0.323 RESID 67 (T): C 174.700 174.700 174.853 -0.153 RESID 67 (T): CA 63.400 63.400 63.142 0.258 RESID 67 (T): CB 68.200 68.200 70.065 -1.865 RESID 67 (T): H 8.220 8.220 8.432 -0.212 RESID 68 (S): N 118.100 118.100 116.213 1.887 RESID 68 (S): HA 4.480 4.480 4.875 -0.395 RESID 68 (S): CA 57.600 57.600 55.785 1.815 RESID 68 (S): CB 62.000 62.000 63.612 -1.613 RESID 68 (S): H 8.060 8.060 7.521 0.539 RESID 69 (P): HA 4.090 4.090 4.051 0.039 RESID 69 (P): C 177.700 177.700 176.649 1.051 RESID 69 (P): CA 66.100 66.100 65.538 0.562 RESID 69 (P): CB 30.900 30.900 31.731 -0.831 RESID 70 (A): N 126.100 126.100 114.441 11.659 RESID 70 (A): HA 4.080 4.080 4.442 -0.362 RESID 70 (A): C 174.500 174.500 176.171 -1.671 RESID 70 (A): CA 53.100 53.100 51.635 1.465 RESID 70 (A): CB 18.800 18.800 19.565 -0.765 RESID 70 (A): H 8.920 8.920 7.953 0.967 RESID 71 (T): N 115.800 115.800 116.991 -1.191 RESID 71 (T): HA 4.770 4.770 4.742 0.028 RESID 71 (T): C 171.600 171.600 172.798 -1.198 RESID 71 (T): CA 63.400 63.400 62.331 1.069 RESID 71 (T): CB 70.000 70.000 69.849 0.151 RESID 71 (T): H 7.740 7.740 7.489 0.251 RESID 72 (W): N 126.400 126.400 127.385 -0.985 RESID 72 (W): HA 5.400 5.400 5.354 0.046 RESID 72 (W): C 175.000 175.000 175.454 -0.454 RESID 72 (W): CA 56.200 56.200 56.253 -0.053 RESID 72 (W): CB 33.500 33.500 32.833 0.667 RESID 72 (W): H 8.750 8.750 8.950 -0.200 RESID 73 (C): N 117.700 117.700 115.615 2.085 RESID 73 (C): HA 5.040 5.040 4.828 0.212 RESID 73 (C): C 173.000 173.000 173.209 -0.209 RESID 73 (C): CA 56.300 56.300 56.971 -0.672 RESID 73 (C): CB 32.100 32.100 31.123 0.977 RESID 73 (C): H 9.440 9.440 9.225 0.215 RESID 74 (L): N 124.100 124.100 124.273 -0.173 RESID 74 (L): HA 4.220 4.220 4.405 -0.185 RESID 74 (L): C 177.200 177.200 177.225 -0.025 RESID 74 (L): CA 56.600 56.600 55.696 0.904 RESID 74 (L): CB 43.200 43.200 42.922 0.279 RESID 74 (L): H 8.380 8.380 8.821 -0.441 RESID 75 (G): N 112.300 112.300 113.240 -0.940 RESID 75 (G): C 173.100 173.100 174.117 -1.017 RESID 75 (G): CA 44.600 44.600 45.637 -1.037 RESID 75 (G): H 7.930 7.930 8.406 -0.476 RESID 76 (G): N 108.300 108.300 112.667 -4.367 RESID 76 (G): C 173.900 173.900 174.125 -0.225 RESID 76 (G): CA 45.200 45.200 44.830 0.370 RESID 76 (G): H 8.130 8.130 7.838 0.292 RESID 77 (T): N 113.400 113.400 114.557 -1.157 RESID 77 (T): HA 4.370 4.370 4.113 0.257 RESID 77 (T): C 173.800 173.800 174.387 -0.587 RESID 77 (T): CA 61.500 61.500 63.698 -2.198 RESID 77 (T): CB 70.400 70.400 69.138 1.262 RESID 77 (T): H 8.020 8.020 7.867 0.153 RESID 78 (D): N 124.600 124.600 122.694 1.906 RESID 78 (D): HA 4.870 4.870 4.795 0.075 RESID 78 (D): CA 52.800 52.800 53.379 -0.579 RESID 78 (D): CB 40.900 40.900 41.534 -0.634 RESID 78 (D): H 8.440 8.440 8.174 0.266 RESID 79 (P): HA 4.440 4.440 4.481 -0.041 RESID 79 (P): C 176.100 176.100 175.984 0.116 RESID 79 (P): CA 63.400 63.400 63.293 0.107 RESID 79 (P): CB 32.200 32.200 31.853 0.347 N HA C CA CB H RESID 11 (M): 3.176 0.226 1.162 0.239 1.462 0.336 RESID 12 (A): -0.787 0.080 0.996 -0.052 0.733 0.062 RESID 13 (D): -1.284 0.061 ----- -0.569 0.352 -0.100 RESID 14 (P): ----- -0.192 0.560 1.306 -0.063 ----- RESID 15 (G): -0.292 ----- -1.172 -0.967 ----- 0.451 RESID 16 (R): -1.863 0.202 -0.852 -1.581 0.312 0.049 RESID 17 (E): 0.595 -0.141 -0.924 -0.112 0.920 0.591 RESID 18 (G): -0.196 ----- -0.549 -0.502 ----- -0.187 RESID 19 (H): -2.197 -0.228 -0.726 -0.271 0.078 0.253 RESID 20 (L): -0.262 -0.132 -0.774 0.092 0.047 -0.280 RESID 21 (E): -0.187 -0.148 -1.484 0.842 -0.232 0.484 RESID 22 (Q): -2.974 -0.079 -0.005 0.273 -0.389 -0.248 RESID 23 (R): 1.661 0.045 -0.706 0.065 -0.462 0.149 RESID 24 (I): -0.507 -0.419 -0.283 0.747 1.092 0.727 RESID 25 (L): -1.834 -0.079 1.183 0.866 -0.162 0.461 RESID 26 (Q): 3.936 -0.066 -0.472 1.183 0.059 0.581 RESID 27 (V): 0.497 -0.044 1.154 -0.139 0.537 0.120 RESID 28 (L): -1.237 0.007 0.578 0.496 0.266 0.758 RESID 29 (T): 3.348 -0.165 0.213 1.035 0.067 0.654 RESID 30 (E): 0.885 -0.159 -0.252 0.434 -0.207 0.417 RESID 31 (A): -1.035 -0.006 1.367 1.153 0.919 0.036 RESID 32 (G): -3.065 ----- -1.346 0.776 ----- -0.524 RESID 33 (S): -1.951 0.152 ----- 0.379 -0.533 -0.111 RESID 34 (P): ----- 0.163 0.454 0.509 0.922 ----- RESID 35 (V): 0.240 -0.008 -0.420 0.739 1.928 1.146 RESID 36 (K): -0.561 0.588 1.523 -0.318 0.421 0.084 RESID 37 (L): -0.727 0.058 -0.032 0.747 0.539 0.443 RESID 38 (A): -3.305 0.208 0.525 0.218 0.866 0.342 RESID 39 (Q): -0.901 0.103 -0.020 -0.030 -0.354 -0.283 RESID 40 (L): 0.019 -0.019 -0.478 0.960 0.404 -0.381 RESID 41 (V): 1.057 0.050 0.972 -0.188 0.984 0.488 RESID 42 (K): -0.949 0.072 0.305 -0.128 0.697 -0.205 RESID 43 (E): -2.212 0.139 0.445 -0.033 1.464 0.088 RESID 44 (C): -2.872 -0.008 -1.173 0.669 0.667 0.859 RESID 45 (Q): 0.521 -0.174 -1.058 -0.508 0.087 -0.022 RESID 46 (A): -0.882 0.190 ----- -0.779 2.103 -0.348 RESID 47 (P): ----- 0.092 -0.175 -0.836 0.728 ----- RESID 48 (K): -4.461 -0.118 -1.176 0.487 0.376 -0.170 RESID 49 (R): -0.328 0.101 0.012 0.320 0.138 0.100 RESID 50 (E): -1.451 -0.034 0.032 0.032 0.944 -0.576 RESID 51 (L): -0.958 -0.032 -0.378 -0.186 0.633 0.111 RESID 52 (N): -0.609 0.311 -0.208 -0.852 -0.568 0.533 RESID 53 (Q): -1.848 0.048 0.417 0.958 0.116 -0.156 RESID 54 (V): -0.031 -0.016 -0.340 -0.032 0.513 -0.212 RESID 55 (L): 3.040 -0.387 -0.106 0.777 -0.483 0.735 RESID 56 (Y): -1.219 -0.217 1.228 2.461 -0.691 0.477 RESID 57 (R): 2.617 0.126 0.398 1.541 -1.098 -0.340 RESID 58 (M): 1.960 -0.121 0.474 0.284 2.714 0.494 RESID 59 (K): 4.595 0.178 2.236 0.078 1.381 0.770 RESID 60 (K): 4.447 0.072 0.191 0.782 -0.272 0.002 RESID 61 (E): 0.347 -0.053 -1.287 0.430 0.464 -0.145 RESID 62 (L): -1.615 0.190 -0.967 0.266 -0.732 0.187 RESID 63 (K): -2.605 0.120 1.767 -1.262 2.687 0.215 RESID 64 (V): -6.246 0.246 -0.647 -1.425 1.090 -0.277 RESID 65 (S): -4.301 -0.141 -1.696 0.755 1.069 0.263 RESID 66 (L): -1.060 0.114 0.689 -0.708 1.630 -0.668 RESID 67 (T): -1.754 -0.323 -0.153 0.258 -1.865 -0.212 RESID 68 (S): 1.887 -0.395 ----- 1.815 -1.613 0.539 RESID 69 (P): ----- 0.039 1.051 0.562 -0.831 ----- RESID 70 (A): 11.659 -0.362 -1.671 1.465 -0.765 0.967 RESID 71 (T): -1.191 0.028 -1.198 1.069 0.151 0.251 RESID 72 (W): -0.985 0.046 -0.454 -0.053 0.667 -0.200 RESID 73 (C): 2.085 0.212 -0.209 -0.672 0.977 0.215 RESID 74 (L): -0.173 -0.185 -0.025 0.904 0.279 -0.441 RESID 75 (G): -0.940 ----- -1.017 -1.037 ----- -0.476 RESID 76 (G): -4.367 ----- -0.225 0.370 ----- 0.292 RESID 77 (T): -1.157 0.257 -0.587 -2.198 1.262 0.153 RESID 78 (D): 1.906 0.075 ----- -0.579 -0.634 0.266 RESID 79 (P): ----- -0.041 0.116 0.107 0.347 ----- DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 64 Average Difference: 0.295 +/- 2.627 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 65 Average Difference: -0.005 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 65 Average Difference: 0.091 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 70 Average Difference: -0.179 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 65 Average Difference: -0.371 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 64 Average Difference: -0.150 +/- 0.408 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.749 -0.089 RESID 10 (H): C 175.000 175.000 175.549 -0.549 RESID 10 (H): CA 56.300 56.300 56.432 -0.132 RESID 10 (H): CB 30.200 30.200 30.775 -0.575 RESID 11 (M): N 121.500 121.500 118.108 3.392 RESID 11 (M): HA 4.400 4.400 4.433 -0.033 RESID 11 (M): C 175.500 175.500 174.343 1.157 RESID 11 (M): CA 55.600 55.600 56.194 -0.594 RESID 11 (M): CB 33.100 33.100 33.191 -0.091 RESID 11 (M): H 8.220 8.220 8.500 -0.280 RESID 12 (A): N 125.100 125.100 125.122 -0.022 RESID 12 (A): HA 4.280 4.280 4.246 0.034 RESID 12 (A): C 177.000 177.000 177.079 -0.079 RESID 12 (A): CA 52.400 52.400 52.624 -0.224 RESID 12 (A): CB 19.400 19.400 19.301 0.099 RESID 12 (A): H 8.320 8.320 7.926 0.394 RESID 13 (D): N 120.770 120.770 124.245 -3.475 RESID 13 (D): HA 4.860 4.860 4.540 0.320 RESID 13 (D): CA 52.100 52.100 53.667 -1.567 RESID 13 (D): CB 41.600 41.600 41.130 0.470 RESID 13 (D): H 8.310 8.310 8.329 -0.019 RESID 14 (P): HA 4.410 4.410 4.318 0.092 RESID 14 (P): C 178.000 178.000 175.953 2.047 RESID 14 (P): CA 64.000 64.000 62.924 1.076 RESID 14 (P): CB 32.100 32.100 30.342 1.758 RESID 15 (G): N 108.300 108.300 110.835 -2.535 RESID 15 (G): C 174.900 174.900 173.810 1.090 RESID 15 (G): CA 45.500 45.500 44.878 0.622 RESID 15 (G): H 8.520 8.520 7.159 1.361 RESID 16 (R): N 121.700 121.700 121.001 0.699 RESID 16 (R): HA 4.210 4.210 4.021 0.189 RESID 16 (R): C 177.600 177.600 177.708 -0.108 RESID 16 (R): CA 58.000 58.000 58.569 -0.569 RESID 16 (R): CB 30.600 30.600 30.335 0.265 RESID 16 (R): H 8.050 8.050 8.689 -0.639 RESID 17 (E): N 119.900 119.900 120.053 -0.153 RESID 17 (E): HA 4.040 4.040 4.106 -0.066 RESID 17 (E): C 178.100 178.100 178.953 -0.853 RESID 17 (E): CA 59.400 59.400 59.533 -0.133 RESID 17 (E): CB 29.500 29.500 28.991 0.510 RESID 17 (E): H 8.660 8.660 8.838 -0.178 RESID 18 (G): N 108.200 108.200 106.407 1.793 RESID 18 (G): C 175.900 175.900 176.612 -0.712 RESID 18 (G): CA 46.500 46.500 46.974 -0.474 RESID 18 (G): H 8.300 8.300 8.498 -0.198 RESID 19 (H): N 120.600 120.600 121.020 -0.420 RESID 19 (H): HA 4.490 4.490 4.402 0.088 RESID 19 (H): C 177.400 177.400 177.638 -0.238 RESID 19 (H): CA 58.600 58.600 57.736 0.864 RESID 19 (H): CB 29.800 29.800 29.971 -0.171 RESID 19 (H): H 8.100 8.100 7.388 0.712 RESID 20 (L): N 121.100 121.100 122.095 -0.995 RESID 20 (L): HA 4.020 4.020 4.052 -0.032 RESID 20 (L): C 178.100 178.100 178.448 -0.348 RESID 20 (L): CA 58.200 58.200 57.775 0.425 RESID 20 (L): CB 41.500 41.500 41.405 0.095 RESID 20 (L): H 8.350 8.350 8.235 0.115 RESID 21 (E): N 119.400 119.400 119.472 -0.072 RESID 21 (E): HA 3.790 3.790 3.857 -0.067 RESID 21 (E): C 177.600 177.600 178.800 -1.200 RESID 21 (E): CA 60.200 60.200 59.508 0.692 RESID 21 (E): CB 29.300 29.300 29.582 -0.282 RESID 21 (E): H 8.580 8.580 8.457 0.123 RESID 22 (Q): N 115.600 115.600 117.901 -2.301 RESID 22 (Q): HA 3.940 3.940 4.033 -0.093 RESID 22 (Q): C 178.900 178.900 178.901 -0.001 RESID 22 (Q): CA 59.100 59.100 58.504 0.596 RESID 22 (Q): CB 28.300 28.300 28.338 -0.038 RESID 22 (Q): H 7.610 7.610 7.700 -0.090 RESID 23 (R): N 120.800 120.800 120.403 0.397 RESID 23 (R): HA 4.120 4.120 4.161 -0.041 RESID 23 (R): C 178.000 178.000 178.729 -0.729 RESID 23 (R): CA 58.300 58.300 58.028 0.272 RESID 23 (R): CB 29.400 29.400 29.695 -0.295 RESID 23 (R): H 8.000 8.000 7.709 0.291 RESID 24 (I): N 120.000 120.000 120.654 -0.654 RESID 24 (I): HA 3.240 3.240 3.590 -0.350 RESID 24 (I): C 177.800 177.800 177.888 -0.088 RESID 24 (I): CA 66.100 66.100 65.436 0.664 RESID 24 (I): CB 38.700 38.700 37.692 1.008 RESID 24 (I): H 8.740 8.740 7.729 1.011 RESID 25 (L): N 117.100 117.100 119.408 -2.308 RESID 25 (L): HA 3.830 3.830 3.797 0.033 RESID 25 (L): C 180.300 180.300 178.956 1.344 RESID 25 (L): CA 58.500 58.500 58.182 0.318 RESID 25 (L): CB 41.300 41.300 41.250 0.050 RESID 25 (L): H 8.090 8.090 8.148 -0.058 RESID 26 (Q): N 122.700 122.700 118.920 3.780 RESID 26 (Q): HA 4.030 4.030 3.880 0.150 RESID 26 (Q): C 178.100 178.100 178.455 -0.355 RESID 26 (Q): CA 59.800 59.800 59.295 0.505 RESID 26 (Q): CB 28.100 28.100 28.817 -0.717 RESID 26 (Q): H 8.230 8.230 7.614 0.616 RESID 27 (V): N 120.700 120.700 120.439 0.261 RESID 27 (V): HA 3.680 3.680 3.832 -0.152 RESID 27 (V): C 179.600 179.600 178.635 0.965 RESID 27 (V): CA 66.400 66.400 66.915 -0.515 RESID 27 (V): CB 31.700 31.700 31.577 0.123 RESID 27 (V): H 8.330 8.330 8.078 0.252 RESID 28 (L): N 117.500 117.500 119.105 -1.605 RESID 28 (L): HA 4.130 4.130 4.068 0.062 RESID 28 (L): C 180.500 180.500 179.856 0.644 RESID 28 (L): CA 58.200 58.200 57.624 0.576 RESID 28 (L): CB 41.800 41.800 41.294 0.506 RESID 28 (L): H 8.650 8.650 8.036 0.614 RESID 29 (T): N 118.000 118.000 115.267 2.733 RESID 29 (T): HA 3.960 3.960 3.956 0.004 RESID 29 (T): C 176.500 176.500 176.225 0.275 RESID 29 (T): CA 67.000 67.000 66.386 0.614 RESID 29 (T): CB 68.800 68.800 68.591 0.209 RESID 29 (T): H 8.450 8.450 7.733 0.717 RESID 30 (E): N 121.400 121.400 119.792 1.608 RESID 30 (E): HA 3.980 3.980 4.138 -0.158 RESID 30 (E): C 178.300 178.300 178.548 -0.248 RESID 30 (E): CA 58.900 58.900 58.324 0.577 RESID 30 (E): CB 29.500 29.500 29.681 -0.181 RESID 30 (E): H 8.290 8.290 7.823 0.467 RESID 31 (A): N 119.000 119.000 120.179 -1.179 RESID 31 (A): HA 4.160 4.160 4.218 -0.058 RESID 31 (A): C 180.300 180.300 178.482 1.818 RESID 31 (A): CA 54.800 54.800 53.024 1.776 RESID 31 (A): CB 20.000 20.000 19.354 0.646 RESID 31 (A): H 7.850 7.850 8.005 -0.155 RESID 32 (G): N 102.900 102.900 106.469 -3.569 RESID 32 (G): C 172.700 172.700 174.288 -1.588 RESID 32 (G): CA 46.600 46.600 45.331 1.269 RESID 32 (G): H 7.560 7.560 7.938 -0.378 RESID 33 (S): N 112.300 112.300 114.930 -2.630 RESID 33 (S): HA 4.920 4.920 4.757 0.163 RESID 33 (S): CA 56.600 56.600 56.224 0.376 RESID 33 (S): CB 63.900 63.900 64.800 -0.900 RESID 33 (S): H 7.440 7.440 7.619 -0.179 RESID 34 (P): HA 4.720 4.720 4.530 0.190 RESID 34 (P): C 176.700 176.700 176.131 0.569 RESID 34 (P): CA 63.500 63.500 63.341 0.159 RESID 34 (P): CB 32.600 32.600 31.798 0.802 RESID 35 (V): N 125.100 125.100 124.408 0.692 RESID 35 (V): HA 4.310 4.310 4.420 -0.110 RESID 35 (V): C 175.300 175.300 175.720 -0.420 RESID 35 (V): CA 61.700 61.700 60.763 0.938 RESID 35 (V): CB 35.700 35.700 34.687 1.013 RESID 35 (V): H 9.670 9.670 8.585 1.085 RESID 36 (K): N 125.900 125.900 126.192 -0.292 RESID 36 (K): HA 4.830 4.830 4.326 0.504 RESID 36 (K): C 179.100 179.100 177.399 1.701 RESID 36 (K): CA 56.600 56.600 57.333 -0.733 RESID 36 (K): CB 33.400 33.400 33.032 0.368 RESID 36 (K): H 8.850 8.850 8.485 0.365 RESID 37 (L): N 124.400 124.400 125.254 -0.854 RESID 37 (L): HA 4.130 4.130 4.105 0.025 RESID 37 (L): C 177.900 177.900 177.903 -0.003 RESID 37 (L): CA 58.700 58.700 57.975 0.725 RESID 37 (L): CB 42.400 42.400 41.909 0.491 RESID 37 (L): H 9.150 9.150 8.785 0.365 RESID 38 (A): N 117.400 117.400 120.583 -3.183 RESID 38 (A): HA 4.040 4.040 3.868 0.172 RESID 38 (A): C 180.300 180.300 179.673 0.627 RESID 38 (A): CA 55.700 55.700 54.948 0.752 RESID 38 (A): CB 18.700 18.700 17.768 0.932 RESID 38 (A): H 8.850 8.850 8.538 0.312 RESID 39 (Q): N 117.200 117.200 117.922 -0.722 RESID 39 (Q): HA 4.260 4.260 4.121 0.139 RESID 39 (Q): C 178.200 178.200 177.861 0.339 RESID 39 (Q): CA 58.200 58.200 58.383 -0.183 RESID 39 (Q): CB 28.200 28.200 28.651 -0.451 RESID 39 (Q): H 7.360 7.360 7.934 -0.575 RESID 40 (L): N 120.800 120.800 120.862 -0.062 RESID 40 (L): HA 3.980 3.980 3.948 0.032 RESID 40 (L): C 178.600 178.600 179.140 -0.540 RESID 40 (L): CA 58.900 58.900 57.837 1.063 RESID 40 (L): CB 42.200 42.200 41.744 0.456 RESID 40 (L): H 7.770 7.770 8.171 -0.401 RESID 41 (V): N 120.700 120.700 118.908 1.792 RESID 41 (V): HA 3.800 3.800 3.699 0.101 RESID 41 (V): C 178.800 178.800 178.096 0.704 RESID 41 (V): CA 66.100 66.100 66.435 -0.335 RESID 41 (V): CB 32.500 32.500 31.549 0.951 RESID 41 (V): H 8.600 8.600 8.056 0.544 RESID 42 (K): N 118.200 118.200 117.217 0.983 RESID 42 (K): HA 4.070 4.070 4.073 -0.003 RESID 42 (K): C 179.400 179.400 178.846 0.554 RESID 42 (K): CA 59.300 59.300 58.629 0.671 RESID 42 (K): CB 33.000 33.000 31.927 1.073 RESID 42 (K): H 7.030 7.030 7.478 -0.448 RESID 43 (E): N 116.100 116.100 119.494 -3.394 RESID 43 (E): HA 4.270 4.270 4.123 0.147 RESID 43 (E): C 179.200 179.200 178.347 0.853 RESID 43 (E): CA 58.800 58.800 58.712 0.088 RESID 43 (E): CB 31.200 31.200 29.508 1.692 RESID 43 (E): H 8.530 8.530 8.079 0.451 RESID 44 (C): N 113.600 113.600 116.719 -3.119 RESID 44 (C): HA 4.270 4.270 4.185 0.085 RESID 44 (C): C 173.500 173.500 174.572 -1.072 RESID 44 (C): CA 60.200 60.200 59.084 1.117 RESID 44 (C): CB 28.100 28.100 27.962 0.138 RESID 44 (C): H 8.740 8.740 7.917 0.823 RESID 45 (Q): N 114.900 114.900 115.124 -0.224 RESID 45 (Q): HA 3.890 3.890 4.023 -0.133 RESID 45 (Q): C 173.500 173.500 174.829 -1.329 RESID 45 (Q): CA 56.500 56.500 56.848 -0.348 RESID 45 (Q): CB 26.300 26.300 25.936 0.364 RESID 45 (Q): H 7.630 7.630 7.541 0.089 RESID 46 (A): N 120.400 120.400 121.586 -1.186 RESID 46 (A): HA 4.890 4.890 4.863 0.027 RESID 46 (A): CA 49.100 49.100 49.566 -0.466 RESID 46 (A): CB 21.900 21.900 20.065 1.835 RESID 46 (A): H 7.300 7.300 7.452 -0.152 RESID 47 (P): HA 4.560 4.560 4.419 0.141 RESID 47 (P): C 177.600 177.600 177.950 -0.350 RESID 47 (P): CA 61.900 61.900 62.819 -0.919 RESID 47 (P): CB 33.000 33.000 32.483 0.517 RESID 48 (K): N 121.800 121.800 125.378 -3.578 RESID 48 (K): HA 3.680 3.680 3.788 -0.108 RESID 48 (K): C 177.400 177.400 178.504 -1.104 RESID 48 (K): CA 61.000 61.000 60.208 0.792 RESID 48 (K): CB 32.900 32.900 32.493 0.407 RESID 48 (K): H 8.760 8.760 8.910 -0.150 RESID 49 (R): N 116.400 116.400 116.368 0.032 RESID 49 (R): HA 4.140 4.140 4.061 0.079 RESID 49 (R): C 178.700 178.700 178.368 0.332 RESID 49 (R): CA 59.700 59.700 59.007 0.693 RESID 49 (R): CB 29.900 29.900 29.283 0.617 RESID 49 (R): H 8.730 8.730 8.439 0.291 RESID 50 (E): N 119.200 119.200 120.366 -1.166 RESID 50 (E): HA 4.060 4.060 4.142 -0.082 RESID 50 (E): C 178.800 178.800 178.843 -0.043 RESID 50 (E): CA 59.100 59.100 58.565 0.535 RESID 50 (E): CB 30.300 30.300 29.183 1.117 RESID 50 (E): H 7.080 7.080 7.687 -0.607 RESID 51 (L): N 118.900 118.900 119.582 -0.682 RESID 51 (L): HA 3.740 3.740 3.742 -0.002 RESID 51 (L): C 178.400 178.400 178.610 -0.210 RESID 51 (L): CA 58.200 58.200 58.376 -0.176 RESID 51 (L): CB 42.300 42.300 41.349 0.952 RESID 51 (L): H 8.090 8.090 7.779 0.311 RESID 52 (N): N 116.000 116.000 116.499 -0.499 RESID 52 (N): HA 4.550 4.550 3.936 0.614 RESID 52 (N): C 177.600 177.600 177.365 0.235 RESID 52 (N): CA 56.000 56.000 56.609 -0.609 RESID 52 (N): CB 38.100 38.100 38.427 -0.327 RESID 52 (N): H 8.760 8.760 8.082 0.678 RESID 53 (Q): N 117.500 117.500 119.394 -1.894 RESID 53 (Q): HA 4.090 4.090 4.192 -0.102 RESID 53 (Q): C 179.000 179.000 178.606 0.394 RESID 53 (Q): CA 59.400 59.400 58.984 0.416 RESID 53 (Q): CB 28.500 28.500 28.834 -0.334 RESID 53 (Q): H 7.410 7.410 7.449 -0.039 RESID 54 (V): N 120.100 120.100 119.994 0.106 RESID 54 (V): HA 3.660 3.660 3.683 -0.023 RESID 54 (V): C 177.700 177.700 178.112 -0.412 RESID 54 (V): CA 66.500 66.500 66.375 0.125 RESID 54 (V): CB 32.000 32.000 31.522 0.478 RESID 54 (V): H 7.440 7.440 7.470 -0.030 RESID 55 (L): N 122.100 122.100 120.351 1.749 RESID 55 (L): HA 3.410 3.410 3.566 -0.156 RESID 55 (L): C 178.800 178.800 178.920 -0.120 RESID 55 (L): CA 58.400 58.400 57.695 0.705 RESID 55 (L): CB 40.400 40.400 40.552 -0.152 RESID 55 (L): H 8.810 8.810 8.218 0.592 RESID 56 (Y): N 115.000 115.000 116.417 -1.417 RESID 56 (Y): HA 4.150 4.150 4.293 -0.143 RESID 56 (Y): C 179.400 179.400 178.046 1.354 RESID 56 (Y): CA 63.500 63.500 60.834 2.666 RESID 56 (Y): CB 37.200 37.200 37.316 -0.116 RESID 56 (Y): H 8.290 8.290 7.403 0.887 RESID 57 (R): N 123.200 123.200 120.431 2.769 RESID 57 (R): HA 4.200 4.200 3.978 0.222 RESID 57 (R): C 178.600 178.600 178.204 0.396 RESID 57 (R): CA 60.200 60.200 59.548 0.652 RESID 57 (R): CB 28.900 28.900 29.931 -1.031 RESID 57 (R): H 7.400 7.400 7.402 -0.002 RESID 58 (M): N 119.100 119.100 117.984 1.116 RESID 58 (M): HA 4.000 4.000 4.130 -0.130 RESID 58 (M): C 178.700 178.700 178.212 0.488 RESID 58 (M): CA 59.600 59.600 59.006 0.594 RESID 58 (M): CB 35.400 35.400 32.564 2.836 RESID 58 (M): H 8.710 8.710 8.229 0.481 RESID 59 (K): N 123.100 123.100 120.486 2.614 RESID 59 (K): HA 4.460 4.460 4.447 0.013 RESID 59 (K): C 180.900 180.900 179.357 1.543 RESID 59 (K): CA 59.200 59.200 59.500 -0.300 RESID 59 (K): CB 33.400 33.400 32.618 0.782 RESID 59 (K): H 8.870 8.870 8.289 0.581 RESID 60 (K): N 123.700 123.700 118.236 5.464 RESID 60 (K): HA 4.230 4.230 4.182 0.048 RESID 60 (K): C 178.200 178.200 178.673 -0.473 RESID 60 (K): CA 59.400 59.400 58.411 0.989 RESID 60 (K): CB 32.000 32.000 32.248 -0.248 RESID 60 (K): H 7.690 7.690 7.645 0.045 RESID 61 (E): N 116.100 116.100 116.452 -0.352 RESID 61 (E): HA 4.220 4.220 4.347 -0.127 RESID 61 (E): C 175.100 175.100 176.317 -1.217 RESID 61 (E): CA 56.200 56.200 55.678 0.522 RESID 61 (E): CB 30.000 30.000 30.000 -0.000 RESID 61 (E): H 7.560 7.560 7.714 -0.154 RESID 62 (L): N 114.000 114.000 115.827 -1.827 RESID 62 (L): HA 4.210 4.210 4.038 0.172 RESID 62 (L): C 176.500 176.500 177.472 -0.972 RESID 62 (L): CA 56.300 56.300 56.288 0.013 RESID 62 (L): CB 37.900 37.900 38.790 -0.890 RESID 62 (L): H 7.980 7.980 7.848 0.132 RESID 63 (K): N 115.300 115.300 117.390 -2.090 RESID 63 (K): HA 4.260 4.260 4.119 0.141 RESID 63 (K): C 178.000 178.000 176.419 1.581 RESID 63 (K): CA 58.000 58.000 59.022 -1.022 RESID 63 (K): CB 36.200 36.200 33.269 2.931 RESID 63 (K): H 8.370 8.370 8.167 0.203 RESID 64 (V): N 107.100 107.100 113.287 -6.187 RESID 64 (V): HA 5.170 5.170 5.213 -0.043 RESID 64 (V): C 174.300 174.300 174.769 -0.469 RESID 64 (V): CA 58.400 58.400 60.015 -1.615 RESID 64 (V): CB 36.500 36.500 35.740 0.760 RESID 64 (V): H 7.050 7.050 7.390 -0.340 RESID 65 (S): N 114.600 114.600 118.213 -3.613 RESID 65 (S): HA 4.740 4.740 4.972 -0.232 RESID 65 (S): C 171.400 171.400 172.336 -0.936 RESID 65 (S): CA 57.500 57.500 57.094 0.406 RESID 65 (S): CB 66.300 66.300 66.388 -0.088 RESID 65 (S): H 9.120 9.120 8.867 0.253 RESID 66 (L): N 125.800 125.800 123.558 2.242 RESID 66 (L): HA 4.270 4.270 4.358 -0.088 RESID 66 (L): C 177.600 177.600 176.474 1.126 RESID 66 (L): CA 53.400 53.400 53.905 -0.505 RESID 66 (L): CB 43.200 43.200 41.946 1.254 RESID 66 (L): H 8.160 8.160 8.491 -0.331 RESID 67 (T): N 119.200 119.200 121.218 -2.018 RESID 67 (T): HA 4.080 4.080 4.400 -0.320 RESID 67 (T): C 174.700 174.700 175.009 -0.309 RESID 67 (T): CA 63.400 63.400 62.785 0.615 RESID 67 (T): CB 68.200 68.200 69.922 -1.722 RESID 67 (T): H 8.220 8.220 8.659 -0.439 RESID 68 (S): N 118.100 118.100 116.605 1.495 RESID 68 (S): HA 4.480 4.480 4.899 -0.419 RESID 68 (S): CA 57.600 57.600 55.934 1.666 RESID 68 (S): CB 62.000 62.000 63.793 -1.793 RESID 68 (S): H 8.060 8.060 7.527 0.533 RESID 69 (P): HA 4.090 4.090 4.223 -0.133 RESID 69 (P): C 177.700 177.700 176.633 1.067 RESID 69 (P): CA 66.100 66.100 64.053 2.047 RESID 69 (P): CB 30.900 30.900 31.093 -0.193 RESID 70 (A): N 126.100 126.100 125.053 1.047 RESID 70 (A): HA 4.080 4.080 3.869 0.211 RESID 70 (A): C 174.500 174.500 175.787 -1.287 RESID 70 (A): CA 53.100 53.100 53.239 -0.139 RESID 70 (A): CB 18.800 18.800 17.658 1.142 RESID 70 (A): H 8.920 8.920 8.523 0.397 RESID 71 (T): N 115.800 115.800 114.961 0.839 RESID 71 (T): HA 4.770 4.770 4.735 0.035 RESID 71 (T): C 171.600 171.600 172.995 -1.395 RESID 71 (T): CA 63.400 63.400 62.833 0.567 RESID 71 (T): CB 70.000 70.000 69.919 0.081 RESID 71 (T): H 7.740 7.740 7.614 0.126 RESID 72 (W): N 126.400 126.400 127.337 -0.937 RESID 72 (W): HA 5.400 5.400 5.723 -0.323 RESID 72 (W): C 175.000 175.000 175.620 -0.620 RESID 72 (W): CA 56.200 56.200 55.986 0.214 RESID 72 (W): CB 33.500 33.500 33.221 0.279 RESID 72 (W): H 8.750 8.750 8.671 0.079 RESID 73 (C): N 117.700 117.700 111.691 6.009 RESID 73 (C): HA 5.040 5.040 4.910 0.130 RESID 73 (C): C 173.000 173.000 173.181 -0.181 RESID 73 (C): CA 56.300 56.300 56.000 0.300 RESID 73 (C): CB 32.100 32.100 31.057 1.043 RESID 73 (C): H 9.440 9.440 9.072 0.368 RESID 74 (L): N 124.100 124.100 123.798 0.302 RESID 74 (L): HA 4.220 4.220 4.709 -0.489 RESID 74 (L): C 177.200 177.200 178.086 -0.886 RESID 74 (L): CA 56.600 56.600 55.037 1.563 RESID 74 (L): CB 43.200 43.200 41.793 1.407 RESID 74 (L): H 8.380 8.380 8.659 -0.279 RESID 75 (G): N 112.300 112.300 115.917 -3.617 RESID 75 (G): C 173.100 173.100 174.868 -1.768 RESID 75 (G): CA 44.600 44.600 46.390 -1.790 RESID 75 (G): H 7.930 7.930 8.285 -0.355 RESID 76 (G): N 108.300 108.300 110.301 -2.001 RESID 76 (G): C 173.900 173.900 174.018 -0.118 RESID 76 (G): CA 45.200 45.200 44.351 0.849 RESID 76 (G): H 8.130 8.130 7.553 0.577 RESID 77 (T): N 113.400 113.400 122.356 -8.956 RESID 77 (T): HA 4.370 4.370 4.058 0.312 RESID 77 (T): C 173.800 173.800 174.090 -0.290 RESID 77 (T): CA 61.500 61.500 63.264 -1.764 RESID 77 (T): CB 70.400 70.400 68.348 2.052 RESID 77 (T): H 8.020 8.020 7.778 0.242 RESID 78 (D): N 124.600 124.600 123.223 1.377 RESID 78 (D): HA 4.870 4.870 4.391 0.479 RESID 78 (D): CA 52.800 52.800 54.081 -1.281 RESID 78 (D): CB 40.900 40.900 41.262 -0.362 RESID 78 (D): H 8.440 8.440 8.116 0.324 RESID 79 (P): HA 4.440 4.440 4.543 -0.103 RESID 79 (P): C 176.100 176.100 176.007 0.093 RESID 79 (P): CA 63.400 63.400 63.353 0.047 RESID 79 (P): CB 32.200 32.200 31.074 1.126 N HA C CA CB H RESID 11 (M): 3.392 -0.033 1.157 -0.594 -0.091 -0.280 RESID 12 (A): -0.022 0.034 -0.079 -0.224 0.099 0.394 RESID 13 (D): -3.475 0.320 ----- -1.567 0.470 -0.019 RESID 14 (P): ----- 0.092 2.047 1.076 1.758 ----- RESID 15 (G): -2.535 ----- 1.090 0.622 ----- 1.361 RESID 16 (R): 0.699 0.189 -0.108 -0.569 0.265 -0.639 RESID 17 (E): -0.153 -0.066 -0.853 -0.133 0.510 -0.178 RESID 18 (G): 1.793 ----- -0.712 -0.474 ----- -0.198 RESID 19 (H): -0.420 0.088 -0.238 0.864 -0.171 0.712 RESID 20 (L): -0.995 -0.032 -0.348 0.425 0.095 0.115 RESID 21 (E): -0.072 -0.067 -1.200 0.692 -0.282 0.123 RESID 22 (Q): -2.301 -0.093 -0.001 0.596 -0.038 -0.090 RESID 23 (R): 0.397 -0.041 -0.729 0.272 -0.295 0.291 RESID 24 (I): -0.654 -0.350 -0.088 0.664 1.008 1.011 RESID 25 (L): -2.308 0.033 1.344 0.318 0.050 -0.058 RESID 26 (Q): 3.780 0.150 -0.355 0.505 -0.717 0.616 RESID 27 (V): 0.261 -0.152 0.965 -0.515 0.123 0.252 RESID 28 (L): -1.605 0.062 0.644 0.576 0.506 0.614 RESID 29 (T): 2.733 0.004 0.275 0.614 0.209 0.717 RESID 30 (E): 1.608 -0.158 -0.248 0.577 -0.181 0.467 RESID 31 (A): -1.179 -0.058 1.818 1.776 0.646 -0.155 RESID 32 (G): -3.569 ----- -1.588 1.269 ----- -0.378 RESID 33 (S): -2.630 0.163 ----- 0.376 -0.900 -0.179 RESID 34 (P): ----- 0.190 0.569 0.159 0.802 ----- RESID 35 (V): 0.692 -0.110 -0.420 0.938 1.013 1.085 RESID 36 (K): -0.292 0.504 1.701 -0.733 0.368 0.365 RESID 37 (L): -0.854 0.025 -0.003 0.725 0.491 0.365 RESID 38 (A): -3.183 0.172 0.627 0.752 0.932 0.312 RESID 39 (Q): -0.722 0.139 0.339 -0.183 -0.451 -0.575 RESID 40 (L): -0.062 0.032 -0.540 1.063 0.456 -0.401 RESID 41 (V): 1.792 0.101 0.704 -0.335 0.951 0.544 RESID 42 (K): 0.983 -0.003 0.554 0.671 1.073 -0.448 RESID 43 (E): -3.394 0.147 0.853 0.088 1.692 0.451 RESID 44 (C): -3.119 0.085 -1.072 1.117 0.138 0.823 RESID 45 (Q): -0.224 -0.133 -1.329 -0.348 0.364 0.089 RESID 46 (A): -1.186 0.027 ----- -0.466 1.835 -0.152 RESID 47 (P): ----- 0.141 -0.350 -0.919 0.517 ----- RESID 48 (K): -3.578 -0.108 -1.104 0.792 0.407 -0.150 RESID 49 (R): 0.032 0.079 0.332 0.693 0.617 0.291 RESID 50 (E): -1.166 -0.082 -0.043 0.535 1.117 -0.607 RESID 51 (L): -0.682 -0.002 -0.210 -0.176 0.952 0.311 RESID 52 (N): -0.499 0.614 0.235 -0.609 -0.327 0.678 RESID 53 (Q): -1.894 -0.102 0.394 0.416 -0.334 -0.039 RESID 54 (V): 0.106 -0.023 -0.412 0.125 0.478 -0.030 RESID 55 (L): 1.749 -0.156 -0.120 0.705 -0.152 0.592 RESID 56 (Y): -1.417 -0.143 1.354 2.666 -0.116 0.887 RESID 57 (R): 2.769 0.222 0.396 0.652 -1.031 -0.002 RESID 58 (M): 1.116 -0.130 0.488 0.594 2.836 0.481 RESID 59 (K): 2.614 0.013 1.543 -0.300 0.782 0.581 RESID 60 (K): 5.464 0.048 -0.473 0.989 -0.248 0.045 RESID 61 (E): -0.352 -0.127 -1.217 0.522 -0.000 -0.154 RESID 62 (L): -1.827 0.172 -0.972 0.013 -0.890 0.132 RESID 63 (K): -2.090 0.141 1.581 -1.022 2.931 0.203 RESID 64 (V): -6.187 -0.043 -0.469 -1.615 0.760 -0.340 RESID 65 (S): -3.613 -0.232 -0.936 0.406 -0.088 0.253 RESID 66 (L): 2.242 -0.088 1.126 -0.505 1.254 -0.331 RESID 67 (T): -2.018 -0.320 -0.309 0.615 -1.722 -0.439 RESID 68 (S): 1.495 -0.419 ----- 1.666 -1.793 0.533 RESID 69 (P): ----- -0.133 1.067 2.047 -0.193 ----- RESID 70 (A): 1.047 0.211 -1.287 -0.139 1.142 0.397 RESID 71 (T): 0.839 0.035 -1.395 0.567 0.081 0.126 RESID 72 (W): -0.937 -0.323 -0.620 0.214 0.279 0.079 RESID 73 (C): 6.009 0.130 -0.181 0.300 1.043 0.368 RESID 74 (L): 0.302 -0.489 -0.886 1.563 1.407 -0.279 RESID 75 (G): -3.617 ----- -1.768 -1.790 ----- -0.355 RESID 76 (G): -2.001 ----- -0.118 0.849 ----- 0.577 RESID 77 (T): -8.956 0.312 -0.290 -1.764 2.052 0.242 RESID 78 (D): 1.377 0.479 ----- -1.281 -0.362 0.324 RESID 79 (P): ----- -0.103 0.093 0.047 1.126 ----- DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 64 Average Difference: 0.477 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 65 Average Difference: -0.012 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 65 Average Difference: 0.005 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 70 Average Difference: -0.247 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 65 Average Difference: -0.380 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 64 Average Difference: -0.177 +/- 0.437 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.470 0.190 RESID 10 (H): C 175.000 175.000 174.923 0.077 RESID 10 (H): CA 56.300 56.300 56.856 -0.556 RESID 10 (H): CB 30.200 30.200 29.741 0.459 RESID 11 (M): N 121.500 121.500 119.344 2.156 RESID 11 (M): HA 4.400 4.400 4.644 -0.244 RESID 11 (M): C 175.500 175.500 175.255 0.245 RESID 11 (M): CA 55.600 55.600 56.440 -0.840 RESID 11 (M): CB 33.100 33.100 34.183 -1.083 RESID 11 (M): H 8.220 8.220 8.037 0.183 RESID 12 (A): N 125.100 125.100 125.034 0.066 RESID 12 (A): HA 4.280 4.280 4.409 -0.129 RESID 12 (A): C 177.000 177.000 176.037 0.963 RESID 12 (A): CA 52.400 52.400 51.972 0.428 RESID 12 (A): CB 19.400 19.400 17.535 1.865 RESID 12 (A): H 8.320 8.320 8.063 0.257 RESID 13 (D): N 120.770 120.770 124.054 -3.284 RESID 13 (D): HA 4.860 4.860 4.347 0.513 RESID 13 (D): CA 52.100 52.100 51.052 1.048 RESID 13 (D): CB 41.600 41.600 42.610 -1.010 RESID 13 (D): H 8.310 8.310 7.749 0.561 RESID 14 (P): HA 4.410 4.410 4.402 0.008 RESID 14 (P): C 178.000 178.000 176.867 1.133 RESID 14 (P): CA 64.000 64.000 62.689 1.311 RESID 14 (P): CB 32.100 32.100 32.187 -0.087 RESID 15 (G): N 108.300 108.300 109.235 -0.935 RESID 15 (G): C 174.900 174.900 175.514 -0.614 RESID 15 (G): CA 45.500 45.500 45.673 -0.173 RESID 15 (G): H 8.520 8.520 7.684 0.836 RESID 16 (R): N 121.700 121.700 123.657 -1.957 RESID 16 (R): HA 4.210 4.210 4.024 0.186 RESID 16 (R): C 177.600 177.600 177.948 -0.348 RESID 16 (R): CA 58.000 58.000 58.418 -0.418 RESID 16 (R): CB 30.600 30.600 29.678 0.922 RESID 16 (R): H 8.050 8.050 8.853 -0.803 RESID 17 (E): N 119.900 119.900 119.486 0.414 RESID 17 (E): HA 4.040 4.040 3.995 0.045 RESID 17 (E): C 178.100 178.100 178.858 -0.758 RESID 17 (E): CA 59.400 59.400 59.106 0.294 RESID 17 (E): CB 29.500 29.500 28.964 0.536 RESID 17 (E): H 8.660 8.660 7.743 0.917 RESID 18 (G): N 108.200 108.200 106.250 1.950 RESID 18 (G): C 175.900 175.900 176.055 -0.155 RESID 18 (G): CA 46.500 46.500 46.797 -0.297 RESID 18 (G): H 8.300 8.300 8.364 -0.064 RESID 19 (H): N 120.600 120.600 121.807 -1.207 RESID 19 (H): HA 4.490 4.490 4.438 0.052 RESID 19 (H): C 177.400 177.400 177.711 -0.311 RESID 19 (H): CA 58.600 58.600 59.178 -0.578 RESID 19 (H): CB 29.800 29.800 29.869 -0.069 RESID 19 (H): H 8.100 8.100 7.540 0.560 RESID 20 (L): N 121.100 121.100 120.982 0.118 RESID 20 (L): HA 4.020 4.020 4.040 -0.020 RESID 20 (L): C 178.100 178.100 178.001 0.099 RESID 20 (L): CA 58.200 58.200 57.637 0.563 RESID 20 (L): CB 41.500 41.500 41.230 0.270 RESID 20 (L): H 8.350 8.350 8.761 -0.411 RESID 21 (E): N 119.400 119.400 120.174 -0.774 RESID 21 (E): HA 3.790 3.790 3.871 -0.081 RESID 21 (E): C 177.600 177.600 178.868 -1.268 RESID 21 (E): CA 60.200 60.200 59.656 0.544 RESID 21 (E): CB 29.300 29.300 29.456 -0.157 RESID 21 (E): H 8.580 8.580 7.996 0.584 RESID 22 (Q): N 115.600 115.600 117.945 -2.345 RESID 22 (Q): HA 3.940 3.940 4.020 -0.080 RESID 22 (Q): C 178.900 178.900 178.840 0.060 RESID 22 (Q): CA 59.100 59.100 58.569 0.531 RESID 22 (Q): CB 28.300 28.300 28.631 -0.331 RESID 22 (Q): H 7.610 7.610 7.748 -0.138 RESID 23 (R): N 120.800 120.800 120.520 0.280 RESID 23 (R): HA 4.120 4.120 4.127 -0.007 RESID 23 (R): C 178.000 178.000 178.603 -0.603 RESID 23 (R): CA 58.300 58.300 58.053 0.247 RESID 23 (R): CB 29.400 29.400 29.792 -0.392 RESID 23 (R): H 8.000 8.000 7.697 0.303 RESID 24 (I): N 120.000 120.000 120.882 -0.882 RESID 24 (I): HA 3.240 3.240 3.675 -0.435 RESID 24 (I): C 177.800 177.800 178.378 -0.578 RESID 24 (I): CA 66.100 66.100 65.482 0.618 RESID 24 (I): CB 38.700 38.700 37.790 0.910 RESID 24 (I): H 8.740 8.740 8.086 0.654 RESID 25 (L): N 117.100 117.100 118.898 -1.798 RESID 25 (L): HA 3.830 3.830 3.825 0.005 RESID 25 (L): C 180.300 180.300 179.045 1.255 RESID 25 (L): CA 58.500 58.500 57.948 0.552 RESID 25 (L): CB 41.300 41.300 41.391 -0.091 RESID 25 (L): H 8.090 8.090 8.080 0.010 RESID 26 (Q): N 122.700 122.700 118.606 4.094 RESID 26 (Q): HA 4.030 4.030 4.036 -0.006 RESID 26 (Q): C 178.100 178.100 178.586 -0.486 RESID 26 (Q): CA 59.800 59.800 59.068 0.732 RESID 26 (Q): CB 28.100 28.100 28.752 -0.652 RESID 26 (Q): H 8.230 8.230 7.467 0.763 RESID 27 (V): N 120.700 120.700 120.262 0.438 RESID 27 (V): HA 3.680 3.680 3.706 -0.026 RESID 27 (V): C 179.600 179.600 178.658 0.942 RESID 27 (V): CA 66.400 66.400 66.548 -0.148 RESID 27 (V): CB 31.700 31.700 31.094 0.606 RESID 27 (V): H 8.330 8.330 8.179 0.151 RESID 28 (L): N 117.500 117.500 119.086 -1.586 RESID 28 (L): HA 4.130 4.130 4.101 0.029 RESID 28 (L): C 180.500 180.500 180.037 0.463 RESID 28 (L): CA 58.200 58.200 57.699 0.501 RESID 28 (L): CB 41.800 41.800 41.464 0.336 RESID 28 (L): H 8.650 8.650 7.931 0.719 RESID 29 (T): N 118.000 118.000 114.962 3.038 RESID 29 (T): HA 3.960 3.960 4.100 -0.140 RESID 29 (T): C 176.500 176.500 176.317 0.183 RESID 29 (T): CA 67.000 67.000 66.218 0.782 RESID 29 (T): CB 68.800 68.800 68.717 0.083 RESID 29 (T): H 8.450 8.450 7.881 0.569 RESID 30 (E): N 121.400 121.400 120.041 1.359 RESID 30 (E): HA 3.980 3.980 4.158 -0.178 RESID 30 (E): C 178.300 178.300 178.192 0.108 RESID 30 (E): CA 58.900 58.900 58.263 0.637 RESID 30 (E): CB 29.500 29.500 29.665 -0.165 RESID 30 (E): H 8.290 8.290 7.985 0.305 RESID 31 (A): N 119.000 119.000 120.865 -1.865 RESID 31 (A): HA 4.160 4.160 4.217 -0.057 RESID 31 (A): C 180.300 180.300 178.615 1.685 RESID 31 (A): CA 54.800 54.800 52.808 1.992 RESID 31 (A): CB 20.000 20.000 19.241 0.759 RESID 31 (A): H 7.850 7.850 7.772 0.078 RESID 32 (G): N 102.900 102.900 105.806 -2.906 RESID 32 (G): C 172.700 172.700 174.241 -1.541 RESID 32 (G): CA 46.600 46.600 45.516 1.084 RESID 32 (G): H 7.560 7.560 7.962 -0.402 RESID 33 (S): N 112.300 112.300 115.140 -2.840 RESID 33 (S): HA 4.920 4.920 4.751 0.169 RESID 33 (S): CA 56.600 56.600 55.886 0.714 RESID 33 (S): CB 63.900 63.900 65.290 -1.390 RESID 33 (S): H 7.440 7.440 7.527 -0.087 RESID 34 (P): HA 4.720 4.720 4.424 0.296 RESID 34 (P): C 176.700 176.700 176.311 0.389 RESID 34 (P): CA 63.500 63.500 63.287 0.213 RESID 34 (P): CB 32.600 32.600 31.543 1.058 RESID 35 (V): N 125.100 125.100 125.628 -0.528 RESID 35 (V): HA 4.310 4.310 4.219 0.091 RESID 35 (V): C 175.300 175.300 175.751 -0.451 RESID 35 (V): CA 61.700 61.700 61.419 0.281 RESID 35 (V): CB 35.700 35.700 33.499 2.201 RESID 35 (V): H 9.670 9.670 8.638 1.032 RESID 36 (K): N 125.900 125.900 126.105 -0.205 RESID 36 (K): HA 4.830 4.830 4.331 0.499 RESID 36 (K): C 179.100 179.100 177.556 1.544 RESID 36 (K): CA 56.600 56.600 56.506 0.094 RESID 36 (K): CB 33.400 33.400 32.970 0.430 RESID 36 (K): H 8.850 8.850 8.640 0.210 RESID 37 (L): N 124.400 124.400 125.103 -0.703 RESID 37 (L): HA 4.130 4.130 4.048 0.082 RESID 37 (L): C 177.900 177.900 177.918 -0.018 RESID 37 (L): CA 58.700 58.700 58.055 0.645 RESID 37 (L): CB 42.400 42.400 41.795 0.605 RESID 37 (L): H 9.150 9.150 8.663 0.487 RESID 38 (A): N 117.400 117.400 119.644 -2.244 RESID 38 (A): HA 4.040 4.040 3.826 0.214 RESID 38 (A): C 180.300 180.300 179.683 0.617 RESID 38 (A): CA 55.700 55.700 55.305 0.395 RESID 38 (A): CB 18.700 18.700 17.895 0.805 RESID 38 (A): H 8.850 8.850 8.496 0.354 RESID 39 (Q): N 117.200 117.200 118.430 -1.230 RESID 39 (Q): HA 4.260 4.260 4.149 0.111 RESID 39 (Q): C 178.200 178.200 178.197 0.003 RESID 39 (Q): CA 58.200 58.200 58.090 0.110 RESID 39 (Q): CB 28.200 28.200 28.732 -0.532 RESID 39 (Q): H 7.360 7.360 7.639 -0.280 RESID 40 (L): N 120.800 120.800 120.386 0.414 RESID 40 (L): HA 3.980 3.980 4.042 -0.062 RESID 40 (L): C 178.600 178.600 179.294 -0.694 RESID 40 (L): CA 58.900 58.900 57.782 1.118 RESID 40 (L): CB 42.200 42.200 41.591 0.609 RESID 40 (L): H 7.770 7.770 8.227 -0.457 RESID 41 (V): N 120.700 120.700 119.661 1.039 RESID 41 (V): HA 3.800 3.800 3.608 0.192 RESID 41 (V): C 178.800 178.800 178.182 0.618 RESID 41 (V): CA 66.100 66.100 66.830 -0.730 RESID 41 (V): CB 32.500 32.500 31.490 1.010 RESID 41 (V): H 8.600 8.600 8.218 0.382 RESID 42 (K): N 118.200 118.200 118.283 -0.083 RESID 42 (K): HA 4.070 4.070 4.031 0.039 RESID 42 (K): C 179.400 179.400 178.616 0.784 RESID 42 (K): CA 59.300 59.300 59.090 0.210 RESID 42 (K): CB 33.000 33.000 31.948 1.052 RESID 42 (K): H 7.030 7.030 7.325 -0.295 RESID 43 (E): N 116.100 116.100 118.455 -2.355 RESID 43 (E): HA 4.270 4.270 4.251 0.019 RESID 43 (E): C 179.200 179.200 178.635 0.565 RESID 43 (E): CA 58.800 58.800 58.499 0.301 RESID 43 (E): CB 31.200 31.200 29.831 1.369 RESID 43 (E): H 8.530 8.530 8.218 0.312 RESID 44 (C): N 113.600 113.600 116.977 -3.377 RESID 44 (C): HA 4.270 4.270 4.244 0.026 RESID 44 (C): C 173.500 173.500 174.235 -0.735 RESID 44 (C): CA 60.200 60.200 61.596 -1.396 RESID 44 (C): CB 28.100 28.100 28.051 0.049 RESID 44 (C): H 8.740 8.740 7.871 0.869 RESID 45 (Q): N 114.900 114.900 114.121 0.779 RESID 45 (Q): HA 3.890 3.890 3.925 -0.035 RESID 45 (Q): C 173.500 173.500 174.817 -1.317 RESID 45 (Q): CA 56.500 56.500 56.776 -0.276 RESID 45 (Q): CB 26.300 26.300 25.939 0.361 RESID 45 (Q): H 7.630 7.630 7.644 -0.014 RESID 46 (A): N 120.400 120.400 121.351 -0.951 RESID 46 (A): HA 4.890 4.890 4.800 0.090 RESID 46 (A): CA 49.100 49.100 49.546 -0.446 RESID 46 (A): CB 21.900 21.900 20.213 1.687 RESID 46 (A): H 7.300 7.300 7.448 -0.148 RESID 47 (P): HA 4.560 4.560 4.451 0.109 RESID 47 (P): C 177.600 177.600 177.891 -0.291 RESID 47 (P): CA 61.900 61.900 62.699 -0.799 RESID 47 (P): CB 33.000 33.000 32.441 0.559 RESID 48 (K): N 121.800 121.800 126.529 -4.729 RESID 48 (K): HA 3.680 3.680 3.801 -0.121 RESID 48 (K): C 177.400 177.400 178.580 -1.180 RESID 48 (K): CA 61.000 61.000 60.141 0.859 RESID 48 (K): CB 32.900 32.900 32.506 0.394 RESID 48 (K): H 8.760 8.760 8.889 -0.129 RESID 49 (R): N 116.400 116.400 116.643 -0.243 RESID 49 (R): HA 4.140 4.140 4.006 0.134 RESID 49 (R): C 178.700 178.700 178.621 0.079 RESID 49 (R): CA 59.700 59.700 59.758 -0.058 RESID 49 (R): CB 29.900 29.900 29.737 0.163 RESID 49 (R): H 8.730 8.730 8.466 0.264 RESID 50 (E): N 119.200 119.200 119.876 -0.676 RESID 50 (E): HA 4.060 4.060 4.066 -0.006 RESID 50 (E): C 178.800 178.800 178.912 -0.112 RESID 50 (E): CA 59.100 59.100 59.103 -0.003 RESID 50 (E): CB 30.300 30.300 29.359 0.941 RESID 50 (E): H 7.080 7.080 7.710 -0.630 RESID 51 (L): N 118.900 118.900 119.713 -0.813 RESID 51 (L): HA 3.740 3.740 3.751 -0.011 RESID 51 (L): C 178.400 178.400 178.995 -0.595 RESID 51 (L): CA 58.200 58.200 58.258 -0.057 RESID 51 (L): CB 42.300 42.300 41.564 0.736 RESID 51 (L): H 8.090 8.090 7.697 0.393 RESID 52 (N): N 116.000 116.000 117.541 -1.541 RESID 52 (N): HA 4.550 4.550 4.158 0.392 RESID 52 (N): C 177.600 177.600 177.754 -0.154 RESID 52 (N): CA 56.000 56.000 56.833 -0.833 RESID 52 (N): CB 38.100 38.100 38.178 -0.078 RESID 52 (N): H 8.760 8.760 8.213 0.547 RESID 53 (Q): N 117.500 117.500 118.810 -1.310 RESID 53 (Q): HA 4.090 4.090 4.125 -0.035 RESID 53 (Q): C 179.000 179.000 178.706 0.294 RESID 53 (Q): CA 59.400 59.400 58.913 0.487 RESID 53 (Q): CB 28.500 28.500 28.441 0.059 RESID 53 (Q): H 7.410 7.410 7.627 -0.217 RESID 54 (V): N 120.100 120.100 119.771 0.329 RESID 54 (V): HA 3.660 3.660 3.626 0.034 RESID 54 (V): C 177.700 177.700 177.896 -0.196 RESID 54 (V): CA 66.500 66.500 65.800 0.700 RESID 54 (V): CB 32.000 32.000 31.144 0.856 RESID 54 (V): H 7.440 7.440 7.465 -0.025 RESID 55 (L): N 122.100 122.100 120.324 1.776 RESID 55 (L): HA 3.410 3.410 3.397 0.013 RESID 55 (L): C 178.800 178.800 179.159 -0.359 RESID 55 (L): CA 58.400 58.400 57.810 0.590 RESID 55 (L): CB 40.400 40.400 40.630 -0.230 RESID 55 (L): H 8.810 8.810 8.132 0.678 RESID 56 (Y): N 115.000 115.000 114.922 0.078 RESID 56 (Y): HA 4.150 4.150 4.285 -0.135 RESID 56 (Y): C 179.400 179.400 178.157 1.243 RESID 56 (Y): CA 63.500 63.500 61.378 2.122 RESID 56 (Y): CB 37.200 37.200 37.632 -0.432 RESID 56 (Y): H 8.290 8.290 7.620 0.670 RESID 57 (R): N 123.200 123.200 120.765 2.435 RESID 57 (R): HA 4.200 4.200 4.025 0.175 RESID 57 (R): C 178.600 178.600 178.461 0.139 RESID 57 (R): CA 60.200 60.200 59.252 0.949 RESID 57 (R): CB 28.900 28.900 29.996 -1.096 RESID 57 (R): H 7.400 7.400 7.680 -0.280 RESID 58 (M): N 119.100 119.100 118.147 0.953 RESID 58 (M): HA 4.000 4.000 4.260 -0.260 RESID 58 (M): C 178.700 178.700 178.274 0.426 RESID 58 (M): CA 59.600 59.600 58.929 0.671 RESID 58 (M): CB 35.400 35.400 32.532 2.868 RESID 58 (M): H 8.710 8.710 8.144 0.566 RESID 59 (K): N 123.100 123.100 120.057 3.043 RESID 59 (K): HA 4.460 4.460 4.346 0.114 RESID 59 (K): C 180.900 180.900 179.109 1.791 RESID 59 (K): CA 59.200 59.200 59.369 -0.169 RESID 59 (K): CB 33.400 33.400 32.611 0.789 RESID 59 (K): H 8.870 8.870 8.066 0.804 RESID 60 (K): N 123.700 123.700 119.666 4.034 RESID 60 (K): HA 4.230 4.230 4.151 0.079 RESID 60 (K): C 178.200 178.200 178.663 -0.463 RESID 60 (K): CA 59.400 59.400 58.928 0.472 RESID 60 (K): CB 32.000 32.000 32.478 -0.478 RESID 60 (K): H 7.690 7.690 7.586 0.104 RESID 61 (E): N 116.100 116.100 115.323 0.777 RESID 61 (E): HA 4.220 4.220 4.245 -0.025 RESID 61 (E): C 175.100 175.100 175.891 -0.791 RESID 61 (E): CA 56.200 56.200 56.635 -0.435 RESID 61 (E): CB 30.000 30.000 29.742 0.258 RESID 61 (E): H 7.560 7.560 7.752 -0.192 RESID 62 (L): N 114.000 114.000 114.960 -0.960 RESID 62 (L): HA 4.210 4.210 3.986 0.224 RESID 62 (L): C 176.500 176.500 177.426 -0.926 RESID 62 (L): CA 56.300 56.300 55.982 0.318 RESID 62 (L): CB 37.900 37.900 39.264 -1.364 RESID 62 (L): H 7.980 7.980 7.417 0.563 RESID 63 (K): N 115.300 115.300 117.493 -2.193 RESID 63 (K): HA 4.260 4.260 4.108 0.152 RESID 63 (K): C 178.000 178.000 176.763 1.237 RESID 63 (K): CA 58.000 58.000 59.196 -1.196 RESID 63 (K): CB 36.200 36.200 33.154 3.046 RESID 63 (K): H 8.370 8.370 8.102 0.268 RESID 64 (V): N 107.100 107.100 111.774 -4.674 RESID 64 (V): HA 5.170 5.170 5.140 0.030 RESID 64 (V): C 174.300 174.300 174.855 -0.555 RESID 64 (V): CA 58.400 58.400 59.370 -0.970 RESID 64 (V): CB 36.500 36.500 35.855 0.645 RESID 64 (V): H 7.050 7.050 7.450 -0.400 RESID 65 (S): N 114.600 114.600 113.721 0.879 RESID 65 (S): HA 4.740 4.740 4.876 -0.136 RESID 65 (S): C 171.400 171.400 172.446 -1.046 RESID 65 (S): CA 57.500 57.500 56.819 0.681 RESID 65 (S): CB 66.300 66.300 65.695 0.605 RESID 65 (S): H 9.120 9.120 8.697 0.423 RESID 66 (L): N 125.800 125.800 127.019 -1.219 RESID 66 (L): HA 4.270 4.270 4.422 -0.152 RESID 66 (L): C 177.600 177.600 176.478 1.122 RESID 66 (L): CA 53.400 53.400 53.787 -0.387 RESID 66 (L): CB 43.200 43.200 42.911 0.289 RESID 66 (L): H 8.160 8.160 8.605 -0.445 RESID 67 (T): N 119.200 119.200 118.584 0.616 RESID 67 (T): HA 4.080 4.080 4.346 -0.266 RESID 67 (T): C 174.700 174.700 175.121 -0.421 RESID 67 (T): CA 63.400 63.400 62.570 0.830 RESID 67 (T): CB 68.200 68.200 70.031 -1.831 RESID 67 (T): H 8.220 8.220 8.282 -0.062 RESID 68 (S): N 118.100 118.100 115.475 2.625 RESID 68 (S): HA 4.480 4.480 4.937 -0.457 RESID 68 (S): CA 57.600 57.600 55.129 2.471 RESID 68 (S): CB 62.000 62.000 64.315 -2.315 RESID 68 (S): H 8.060 8.060 7.449 0.611 RESID 69 (P): HA 4.090 4.090 4.045 0.045 RESID 69 (P): C 177.700 177.700 175.940 1.760 RESID 69 (P): CA 66.100 66.100 65.437 0.663 RESID 69 (P): CB 30.900 30.900 31.765 -0.865 RESID 70 (A): N 126.100 126.100 116.740 9.360 RESID 70 (A): HA 4.080 4.080 4.523 -0.443 RESID 70 (A): C 174.500 174.500 175.603 -1.103 RESID 70 (A): CA 53.100 53.100 51.203 1.897 RESID 70 (A): CB 18.800 18.800 19.203 -0.404 RESID 70 (A): H 8.920 8.920 8.258 0.662 RESID 71 (T): N 115.800 115.800 116.755 -0.955 RESID 71 (T): HA 4.770 4.770 4.771 -0.001 RESID 71 (T): C 171.600 171.600 172.297 -0.697 RESID 71 (T): CA 63.400 63.400 61.897 1.503 RESID 71 (T): CB 70.000 70.000 70.853 -0.853 RESID 71 (T): H 7.740 7.740 8.057 -0.317 RESID 72 (W): N 126.400 126.400 126.821 -0.421 RESID 72 (W): HA 5.400 5.400 5.372 0.028 RESID 72 (W): C 175.000 175.000 175.088 -0.088 RESID 72 (W): CA 56.200 56.200 56.073 0.127 RESID 72 (W): CB 33.500 33.500 32.487 1.013 RESID 72 (W): H 8.750 8.750 9.064 -0.314 RESID 73 (C): N 117.700 117.700 118.878 -1.178 RESID 73 (C): HA 5.040 5.040 4.852 0.188 RESID 73 (C): C 173.000 173.000 173.603 -0.603 RESID 73 (C): CA 56.300 56.300 56.381 -0.081 RESID 73 (C): CB 32.100 32.100 31.067 1.033 RESID 73 (C): H 9.440 9.440 9.212 0.228 RESID 74 (L): N 124.100 124.100 124.647 -0.547 RESID 74 (L): HA 4.220 4.220 4.400 -0.180 RESID 74 (L): C 177.200 177.200 177.243 -0.043 RESID 74 (L): CA 56.600 56.600 55.633 0.966 RESID 74 (L): CB 43.200 43.200 42.995 0.205 RESID 74 (L): H 8.380 8.380 8.595 -0.215 RESID 75 (G): N 112.300 112.300 113.947 -1.647 RESID 75 (G): C 173.100 173.100 174.093 -0.993 RESID 75 (G): CA 44.600 44.600 45.348 -0.748 RESID 75 (G): H 7.930 7.930 8.297 -0.367 RESID 76 (G): N 108.300 108.300 114.164 -5.864 RESID 76 (G): C 173.900 173.900 173.784 0.116 RESID 76 (G): CA 45.200 45.200 44.491 0.709 RESID 76 (G): H 8.130 8.130 7.484 0.646 RESID 77 (T): N 113.400 113.400 115.699 -2.299 RESID 77 (T): HA 4.370 4.370 4.269 0.101 RESID 77 (T): C 173.800 173.800 174.000 -0.200 RESID 77 (T): CA 61.500 61.500 64.095 -2.595 RESID 77 (T): CB 70.400 70.400 69.257 1.143 RESID 77 (T): H 8.020 8.020 8.165 -0.145 RESID 78 (D): N 124.600 124.600 119.590 5.010 RESID 78 (D): HA 4.870 4.870 4.854 0.016 RESID 78 (D): CA 52.800 52.800 51.037 1.763 RESID 78 (D): CB 40.900 40.900 42.979 -2.079 RESID 78 (D): H 8.440 8.440 7.791 0.649 RESID 79 (P): HA 4.440 4.440 4.648 -0.208 RESID 79 (P): C 176.100 176.100 176.621 -0.521 RESID 79 (P): CA 63.400 63.400 63.001 0.399 RESID 79 (P): CB 32.200 32.200 32.154 0.046 N HA C CA CB H RESID 11 (M): 2.156 -0.244 0.245 -0.840 -1.083 0.183 RESID 12 (A): 0.066 -0.129 0.963 0.428 1.865 0.257 RESID 13 (D): -3.284 0.513 ----- 1.048 -1.010 0.561 RESID 14 (P): ----- 0.008 1.133 1.311 -0.087 ----- RESID 15 (G): -0.935 ----- -0.614 -0.173 ----- 0.836 RESID 16 (R): -1.957 0.186 -0.348 -0.418 0.922 -0.803 RESID 17 (E): 0.414 0.045 -0.758 0.294 0.536 0.917 RESID 18 (G): 1.950 ----- -0.155 -0.297 ----- -0.064 RESID 19 (H): -1.207 0.052 -0.311 -0.578 -0.069 0.560 RESID 20 (L): 0.118 -0.020 0.099 0.563 0.270 -0.411 RESID 21 (E): -0.774 -0.081 -1.268 0.544 -0.157 0.584 RESID 22 (Q): -2.345 -0.080 0.060 0.531 -0.331 -0.138 RESID 23 (R): 0.280 -0.007 -0.603 0.247 -0.392 0.303 RESID 24 (I): -0.882 -0.435 -0.578 0.618 0.910 0.654 RESID 25 (L): -1.798 0.005 1.255 0.552 -0.091 0.010 RESID 26 (Q): 4.094 -0.006 -0.486 0.732 -0.652 0.763 RESID 27 (V): 0.438 -0.026 0.942 -0.148 0.606 0.151 RESID 28 (L): -1.586 0.029 0.463 0.501 0.336 0.719 RESID 29 (T): 3.038 -0.140 0.183 0.782 0.083 0.569 RESID 30 (E): 1.359 -0.178 0.108 0.637 -0.165 0.305 RESID 31 (A): -1.865 -0.057 1.685 1.992 0.759 0.078 RESID 32 (G): -2.906 ----- -1.541 1.084 ----- -0.402 RESID 33 (S): -2.840 0.169 ----- 0.714 -1.390 -0.087 RESID 34 (P): ----- 0.296 0.389 0.213 1.058 ----- RESID 35 (V): -0.528 0.091 -0.451 0.281 2.201 1.032 RESID 36 (K): -0.205 0.499 1.544 0.094 0.430 0.210 RESID 37 (L): -0.703 0.082 -0.018 0.645 0.605 0.487 RESID 38 (A): -2.244 0.214 0.617 0.395 0.805 0.354 RESID 39 (Q): -1.230 0.111 0.003 0.110 -0.532 -0.280 RESID 40 (L): 0.414 -0.062 -0.694 1.118 0.609 -0.457 RESID 41 (V): 1.039 0.192 0.618 -0.730 1.010 0.382 RESID 42 (K): -0.083 0.039 0.784 0.210 1.052 -0.295 RESID 43 (E): -2.355 0.019 0.565 0.301 1.369 0.312 RESID 44 (C): -3.377 0.026 -0.735 -1.396 0.049 0.869 RESID 45 (Q): 0.779 -0.035 -1.317 -0.276 0.361 -0.014 RESID 46 (A): -0.951 0.090 ----- -0.446 1.687 -0.148 RESID 47 (P): ----- 0.109 -0.291 -0.799 0.559 ----- RESID 48 (K): -4.729 -0.121 -1.180 0.859 0.394 -0.129 RESID 49 (R): -0.243 0.134 0.079 -0.058 0.163 0.264 RESID 50 (E): -0.676 -0.006 -0.112 -0.003 0.941 -0.630 RESID 51 (L): -0.813 -0.011 -0.595 -0.057 0.736 0.393 RESID 52 (N): -1.541 0.392 -0.154 -0.833 -0.078 0.547 RESID 53 (Q): -1.310 -0.035 0.294 0.487 0.059 -0.217 RESID 54 (V): 0.329 0.034 -0.196 0.700 0.856 -0.025 RESID 55 (L): 1.776 0.013 -0.359 0.590 -0.230 0.678 RESID 56 (Y): 0.078 -0.135 1.243 2.122 -0.432 0.670 RESID 57 (R): 2.435 0.175 0.139 0.949 -1.096 -0.280 RESID 58 (M): 0.953 -0.260 0.426 0.671 2.868 0.566 RESID 59 (K): 3.043 0.114 1.791 -0.169 0.789 0.804 RESID 60 (K): 4.034 0.079 -0.463 0.472 -0.478 0.104 RESID 61 (E): 0.777 -0.025 -0.791 -0.435 0.258 -0.192 RESID 62 (L): -0.960 0.224 -0.926 0.318 -1.364 0.563 RESID 63 (K): -2.193 0.152 1.237 -1.196 3.046 0.268 RESID 64 (V): -4.674 0.030 -0.555 -0.970 0.645 -0.400 RESID 65 (S): 0.879 -0.136 -1.046 0.681 0.605 0.423 RESID 66 (L): -1.219 -0.152 1.122 -0.387 0.289 -0.445 RESID 67 (T): 0.616 -0.266 -0.421 0.830 -1.831 -0.062 RESID 68 (S): 2.625 -0.457 ----- 2.471 -2.315 0.611 RESID 69 (P): ----- 0.045 1.760 0.663 -0.865 ----- RESID 70 (A): 9.360 -0.443 -1.103 1.897 -0.404 0.662 RESID 71 (T): -0.955 -0.001 -0.697 1.503 -0.853 -0.317 RESID 72 (W): -0.421 0.028 -0.088 0.127 1.013 -0.314 RESID 73 (C): -1.178 0.188 -0.603 -0.081 1.033 0.228 RESID 74 (L): -0.547 -0.180 -0.043 0.966 0.205 -0.215 RESID 75 (G): -1.647 ----- -0.993 -0.748 ----- -0.367 RESID 76 (G): -5.864 ----- 0.116 0.709 ----- 0.646 RESID 77 (T): -2.299 0.101 -0.200 -2.595 1.143 -0.145 RESID 78 (D): 5.010 0.016 ----- 1.763 -2.079 0.649 RESID 79 (P): ----- -0.208 -0.521 0.399 0.046 ----- DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 64 Average Difference: 0.270 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 65 Average Difference: -0.012 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.792 ppm Count: 65 Average Difference: 0.020 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 70 Average Difference: -0.299 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 65 Average Difference: -0.241 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 64 Average Difference: -0.193 +/- 0.440 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.315 0.345 RESID 10 (H): C 175.000 175.000 176.429 -1.429 RESID 10 (H): CA 56.300 56.300 58.312 -2.012 RESID 10 (H): CB 30.200 30.200 30.100 0.100 RESID 11 (M): N 121.500 121.500 118.972 2.528 RESID 11 (M): HA 4.400 4.400 4.573 -0.173 RESID 11 (M): C 175.500 175.500 174.848 0.652 RESID 11 (M): CA 55.600 55.600 54.834 0.766 RESID 11 (M): CB 33.100 33.100 31.031 2.069 RESID 11 (M): H 8.220 8.220 8.239 -0.019 RESID 12 (A): N 125.100 125.100 123.274 1.826 RESID 12 (A): HA 4.280 4.280 4.456 -0.176 RESID 12 (A): C 177.000 177.000 175.488 1.512 RESID 12 (A): CA 52.400 52.400 52.050 0.350 RESID 12 (A): CB 19.400 19.400 20.253 -0.853 RESID 12 (A): H 8.320 8.320 8.034 0.286 RESID 13 (D): N 120.770 120.770 117.955 2.815 RESID 13 (D): HA 4.860 4.860 4.318 0.542 RESID 13 (D): CA 52.100 52.100 54.466 -2.366 RESID 13 (D): CB 41.600 41.600 40.213 1.387 RESID 13 (D): H 8.310 8.310 8.012 0.298 RESID 14 (P): HA 4.410 4.410 4.199 0.211 RESID 14 (P): C 178.000 178.000 177.150 0.850 RESID 14 (P): CA 64.000 64.000 63.965 0.035 RESID 14 (P): CB 32.100 32.100 32.250 -0.150 RESID 15 (G): N 108.300 108.300 106.761 1.539 RESID 15 (G): C 174.900 174.900 175.000 -0.100 RESID 15 (G): CA 45.500 45.500 44.790 0.710 RESID 15 (G): H 8.520 8.520 7.835 0.685 RESID 16 (R): N 121.700 121.700 122.624 -0.924 RESID 16 (R): HA 4.210 4.210 4.008 0.202 RESID 16 (R): C 177.600 177.600 177.965 -0.365 RESID 16 (R): CA 58.000 58.000 58.590 -0.590 RESID 16 (R): CB 30.600 30.600 30.086 0.514 RESID 16 (R): H 8.050 8.050 8.685 -0.635 RESID 17 (E): N 119.900 119.900 119.841 0.059 RESID 17 (E): HA 4.040 4.040 4.187 -0.147 RESID 17 (E): C 178.100 178.100 178.907 -0.807 RESID 17 (E): CA 59.400 59.400 59.864 -0.463 RESID 17 (E): CB 29.500 29.500 29.084 0.416 RESID 17 (E): H 8.660 8.660 8.755 -0.095 RESID 18 (G): N 108.200 108.200 106.913 1.287 RESID 18 (G): C 175.900 175.900 176.413 -0.513 RESID 18 (G): CA 46.500 46.500 47.112 -0.612 RESID 18 (G): H 8.300 8.300 8.681 -0.381 RESID 19 (H): N 120.600 120.600 121.598 -0.998 RESID 19 (H): HA 4.490 4.490 4.568 -0.078 RESID 19 (H): C 177.400 177.400 177.005 0.395 RESID 19 (H): CA 58.600 58.600 58.066 0.534 RESID 19 (H): CB 29.800 29.800 30.641 -0.841 RESID 19 (H): H 8.100 8.100 7.439 0.661 RESID 20 (L): N 121.100 121.100 122.151 -1.051 RESID 20 (L): HA 4.020 4.020 3.930 0.090 RESID 20 (L): C 178.100 178.100 178.363 -0.263 RESID 20 (L): CA 58.200 58.200 57.934 0.266 RESID 20 (L): CB 41.500 41.500 41.222 0.278 RESID 20 (L): H 8.350 8.350 8.277 0.073 RESID 21 (E): N 119.400 119.400 118.935 0.465 RESID 21 (E): HA 3.790 3.790 3.825 -0.035 RESID 21 (E): C 177.600 177.600 178.905 -1.305 RESID 21 (E): CA 60.200 60.200 59.488 0.712 RESID 21 (E): CB 29.300 29.300 29.510 -0.210 RESID 21 (E): H 8.580 8.580 8.261 0.319 RESID 22 (Q): N 115.600 115.600 118.769 -3.169 RESID 22 (Q): HA 3.940 3.940 4.020 -0.080 RESID 22 (Q): C 178.900 178.900 178.810 0.090 RESID 22 (Q): CA 59.100 59.100 58.581 0.519 RESID 22 (Q): CB 28.300 28.300 28.396 -0.096 RESID 22 (Q): H 7.610 7.610 7.500 0.110 RESID 23 (R): N 120.800 120.800 118.761 2.039 RESID 23 (R): HA 4.120 4.120 4.010 0.110 RESID 23 (R): C 178.000 178.000 178.828 -0.828 RESID 23 (R): CA 58.300 58.300 58.501 -0.201 RESID 23 (R): CB 29.400 29.400 29.811 -0.411 RESID 23 (R): H 8.000 8.000 7.870 0.130 RESID 24 (I): N 120.000 120.000 120.660 -0.660 RESID 24 (I): HA 3.240 3.240 3.686 -0.446 RESID 24 (I): C 177.800 177.800 178.520 -0.720 RESID 24 (I): CA 66.100 66.100 65.264 0.836 RESID 24 (I): CB 38.700 38.700 37.774 0.926 RESID 24 (I): H 8.740 8.740 7.479 1.261 RESID 25 (L): N 117.100 117.100 118.797 -1.697 RESID 25 (L): HA 3.830 3.830 3.854 -0.024 RESID 25 (L): C 180.300 180.300 179.052 1.248 RESID 25 (L): CA 58.500 58.500 57.814 0.686 RESID 25 (L): CB 41.300 41.300 41.370 -0.070 RESID 25 (L): H 8.090 8.090 7.845 0.245 RESID 26 (Q): N 122.700 122.700 119.076 3.624 RESID 26 (Q): HA 4.030 4.030 3.968 0.062 RESID 26 (Q): C 178.100 178.100 178.431 -0.331 RESID 26 (Q): CA 59.800 59.800 59.100 0.700 RESID 26 (Q): CB 28.100 28.100 28.738 -0.638 RESID 26 (Q): H 8.230 8.230 7.685 0.545 RESID 27 (V): N 120.700 120.700 120.356 0.344 RESID 27 (V): HA 3.680 3.680 3.669 0.011 RESID 27 (V): C 179.600 179.600 178.143 1.457 RESID 27 (V): CA 66.400 66.400 67.143 -0.743 RESID 27 (V): CB 31.700 31.700 31.562 0.138 RESID 27 (V): H 8.330 8.330 7.990 0.340 RESID 28 (L): N 117.500 117.500 119.188 -1.688 RESID 28 (L): HA 4.130 4.130 4.158 -0.028 RESID 28 (L): C 180.500 180.500 179.605 0.895 RESID 28 (L): CA 58.200 58.200 57.372 0.828 RESID 28 (L): CB 41.800 41.800 41.381 0.419 RESID 28 (L): H 8.650 8.650 7.887 0.763 RESID 29 (T): N 118.000 118.000 115.013 2.987 RESID 29 (T): HA 3.960 3.960 4.104 -0.144 RESID 29 (T): C 176.500 176.500 175.928 0.572 RESID 29 (T): CA 67.000 67.000 66.082 0.918 RESID 29 (T): CB 68.800 68.800 68.711 0.089 RESID 29 (T): H 8.450 8.450 7.802 0.648 RESID 30 (E): N 121.400 121.400 119.302 2.098 RESID 30 (E): HA 3.980 3.980 4.200 -0.220 RESID 30 (E): C 178.300 178.300 178.151 0.149 RESID 30 (E): CA 58.900 58.900 58.029 0.871 RESID 30 (E): CB 29.500 29.500 29.462 0.038 RESID 30 (E): H 8.290 8.290 7.972 0.318 RESID 31 (A): N 119.000 119.000 120.928 -1.928 RESID 31 (A): HA 4.160 4.160 4.212 -0.052 RESID 31 (A): C 180.300 180.300 178.557 1.743 RESID 31 (A): CA 54.800 54.800 52.796 2.004 RESID 31 (A): CB 20.000 20.000 19.240 0.760 RESID 31 (A): H 7.850 7.850 7.812 0.038 RESID 32 (G): N 102.900 102.900 107.007 -4.107 RESID 32 (G): C 172.700 172.700 174.024 -1.324 RESID 32 (G): CA 46.600 46.600 45.417 1.183 RESID 32 (G): H 7.560 7.560 8.030 -0.470 RESID 33 (S): N 112.300 112.300 115.590 -3.290 RESID 33 (S): HA 4.920 4.920 4.812 0.108 RESID 33 (S): CA 56.600 56.600 56.317 0.283 RESID 33 (S): CB 63.900 63.900 64.908 -1.008 RESID 33 (S): H 7.440 7.440 7.486 -0.046 RESID 34 (P): HA 4.720 4.720 4.574 0.146 RESID 34 (P): C 176.700 176.700 176.031 0.669 RESID 34 (P): CA 63.500 63.500 63.060 0.440 RESID 34 (P): CB 32.600 32.600 31.530 1.070 RESID 35 (V): N 125.100 125.100 124.551 0.549 RESID 35 (V): HA 4.310 4.310 4.360 -0.050 RESID 35 (V): C 175.300 175.300 175.376 -0.076 RESID 35 (V): CA 61.700 61.700 60.620 1.081 RESID 35 (V): CB 35.700 35.700 34.869 0.831 RESID 35 (V): H 9.670 9.670 8.669 1.001 RESID 36 (K): N 125.900 125.900 125.560 0.340 RESID 36 (K): HA 4.830 4.830 4.442 0.388 RESID 36 (K): C 179.100 179.100 177.665 1.435 RESID 36 (K): CA 56.600 56.600 56.570 0.030 RESID 36 (K): CB 33.400 33.400 33.119 0.281 RESID 36 (K): H 8.850 8.850 8.649 0.201 RESID 37 (L): N 124.400 124.400 125.576 -1.176 RESID 37 (L): HA 4.130 4.130 3.989 0.141 RESID 37 (L): C 177.900 177.900 177.884 0.016 RESID 37 (L): CA 58.700 58.700 58.051 0.649 RESID 37 (L): CB 42.400 42.400 41.807 0.593 RESID 37 (L): H 9.150 9.150 8.754 0.396 RESID 38 (A): N 117.400 117.400 119.451 -2.051 RESID 38 (A): HA 4.040 4.040 3.818 0.222 RESID 38 (A): C 180.300 180.300 179.725 0.575 RESID 38 (A): CA 55.700 55.700 55.289 0.410 RESID 38 (A): CB 18.700 18.700 17.906 0.794 RESID 38 (A): H 8.850 8.850 8.382 0.468 RESID 39 (Q): N 117.200 117.200 118.543 -1.343 RESID 39 (Q): HA 4.260 4.260 4.120 0.140 RESID 39 (Q): C 178.200 178.200 178.270 -0.070 RESID 39 (Q): CA 58.200 58.200 58.189 0.011 RESID 39 (Q): CB 28.200 28.200 28.736 -0.536 RESID 39 (Q): H 7.360 7.360 7.619 -0.259 RESID 40 (L): N 120.800 120.800 120.288 0.512 RESID 40 (L): HA 3.980 3.980 4.027 -0.047 RESID 40 (L): C 178.600 178.600 179.137 -0.537 RESID 40 (L): CA 58.900 58.900 57.730 1.170 RESID 40 (L): CB 42.200 42.200 41.515 0.685 RESID 40 (L): H 7.770 7.770 7.951 -0.181 RESID 41 (V): N 120.700 120.700 119.508 1.192 RESID 41 (V): HA 3.800 3.800 3.748 0.052 RESID 41 (V): C 178.800 178.800 178.488 0.312 RESID 41 (V): CA 66.100 66.100 66.292 -0.192 RESID 41 (V): CB 32.500 32.500 31.031 1.469 RESID 41 (V): H 8.600 8.600 8.103 0.497 RESID 42 (K): N 118.200 118.200 117.353 0.847 RESID 42 (K): HA 4.070 4.070 4.094 -0.024 RESID 42 (K): C 179.400 179.400 178.651 0.749 RESID 42 (K): CA 59.300 59.300 58.839 0.461 RESID 42 (K): CB 33.000 33.000 32.109 0.891 RESID 42 (K): H 7.030 7.030 7.314 -0.284 RESID 43 (E): N 116.100 116.100 119.196 -3.096 RESID 43 (E): HA 4.270 4.270 4.190 0.080 RESID 43 (E): C 179.200 179.200 178.810 0.390 RESID 43 (E): CA 58.800 58.800 58.693 0.107 RESID 43 (E): CB 31.200 31.200 29.706 1.494 RESID 43 (E): H 8.530 8.530 7.947 0.583 RESID 44 (C): N 113.600 113.600 116.649 -3.049 RESID 44 (C): HA 4.270 4.270 4.283 -0.013 RESID 44 (C): C 173.500 173.500 174.614 -1.114 RESID 44 (C): CA 60.200 60.200 60.414 -0.214 RESID 44 (C): CB 28.100 28.100 27.765 0.335 RESID 44 (C): H 8.740 8.740 8.055 0.685 RESID 45 (Q): N 114.900 114.900 114.412 0.488 RESID 45 (Q): HA 3.890 3.890 3.993 -0.103 RESID 45 (Q): C 173.500 173.500 174.770 -1.270 RESID 45 (Q): CA 56.500 56.500 57.137 -0.637 RESID 45 (Q): CB 26.300 26.300 25.436 0.864 RESID 45 (Q): H 7.630 7.630 7.661 -0.031 RESID 46 (A): N 120.400 120.400 120.636 -0.236 RESID 46 (A): HA 4.890 4.890 4.766 0.124 RESID 46 (A): CA 49.100 49.100 49.780 -0.680 RESID 46 (A): CB 21.900 21.900 20.731 1.169 RESID 46 (A): H 7.300 7.300 7.594 -0.294 RESID 47 (P): HA 4.560 4.560 4.464 0.096 RESID 47 (P): C 177.600 177.600 177.768 -0.168 RESID 47 (P): CA 61.900 61.900 62.721 -0.821 RESID 47 (P): CB 33.000 33.000 32.141 0.860 RESID 48 (K): N 121.800 121.800 127.033 -5.233 RESID 48 (K): HA 3.680 3.680 3.747 -0.067 RESID 48 (K): C 177.400 177.400 178.567 -1.167 RESID 48 (K): CA 61.000 61.000 60.484 0.516 RESID 48 (K): CB 32.900 32.900 32.551 0.349 RESID 48 (K): H 8.760 8.760 8.901 -0.141 RESID 49 (R): N 116.400 116.400 116.782 -0.382 RESID 49 (R): HA 4.140 4.140 4.033 0.107 RESID 49 (R): C 178.700 178.700 178.634 0.066 RESID 49 (R): CA 59.700 59.700 59.570 0.130 RESID 49 (R): CB 29.900 29.900 29.755 0.145 RESID 49 (R): H 8.730 8.730 8.485 0.245 RESID 50 (E): N 119.200 119.200 119.842 -0.642 RESID 50 (E): HA 4.060 4.060 4.133 -0.073 RESID 50 (E): C 178.800 178.800 178.872 -0.072 RESID 50 (E): CA 59.100 59.100 59.041 0.059 RESID 50 (E): CB 30.300 30.300 28.970 1.330 RESID 50 (E): H 7.080 7.080 7.557 -0.477 RESID 51 (L): N 118.900 118.900 119.785 -0.885 RESID 51 (L): HA 3.740 3.740 3.746 -0.006 RESID 51 (L): C 178.400 178.400 178.785 -0.385 RESID 51 (L): CA 58.200 58.200 58.139 0.061 RESID 51 (L): CB 42.300 42.300 41.300 1.000 RESID 51 (L): H 8.090 8.090 8.299 -0.209 RESID 52 (N): N 116.000 116.000 116.710 -0.710 RESID 52 (N): HA 4.550 4.550 4.070 0.480 RESID 52 (N): C 177.600 177.600 177.820 -0.220 RESID 52 (N): CA 56.000 56.000 56.485 -0.485 RESID 52 (N): CB 38.100 38.100 38.706 -0.607 RESID 52 (N): H 8.760 8.760 8.092 0.668 RESID 53 (Q): N 117.500 117.500 118.652 -1.152 RESID 53 (Q): HA 4.090 4.090 4.220 -0.130 RESID 53 (Q): C 179.000 179.000 178.755 0.245 RESID 53 (Q): CA 59.400 59.400 58.619 0.781 RESID 53 (Q): CB 28.500 28.500 28.509 -0.009 RESID 53 (Q): H 7.410 7.410 7.879 -0.469 RESID 54 (V): N 120.100 120.100 120.244 -0.144 RESID 54 (V): HA 3.660 3.660 3.677 -0.017 RESID 54 (V): C 177.700 177.700 177.818 -0.118 RESID 54 (V): CA 66.500 66.500 66.105 0.395 RESID 54 (V): CB 32.000 32.000 31.288 0.712 RESID 54 (V): H 7.440 7.440 7.534 -0.094 RESID 55 (L): N 122.100 122.100 120.513 1.587 RESID 55 (L): HA 3.410 3.410 3.487 -0.077 RESID 55 (L): C 178.800 178.800 178.737 0.063 RESID 55 (L): CA 58.400 58.400 57.787 0.613 RESID 55 (L): CB 40.400 40.400 40.686 -0.286 RESID 55 (L): H 8.810 8.810 8.037 0.773 RESID 56 (Y): N 115.000 115.000 116.194 -1.194 RESID 56 (Y): HA 4.150 4.150 4.287 -0.137 RESID 56 (Y): C 179.400 179.400 178.130 1.270 RESID 56 (Y): CA 63.500 63.500 61.842 1.659 RESID 56 (Y): CB 37.200 37.200 37.746 -0.546 RESID 56 (Y): H 8.290 8.290 7.572 0.718 RESID 57 (R): N 123.200 123.200 120.136 3.064 RESID 57 (R): HA 4.200 4.200 4.003 0.197 RESID 57 (R): C 178.600 178.600 178.428 0.172 RESID 57 (R): CA 60.200 60.200 59.616 0.584 RESID 57 (R): CB 28.900 28.900 30.087 -1.187 RESID 57 (R): H 7.400 7.400 7.538 -0.138 RESID 58 (M): N 119.100 119.100 118.166 0.934 RESID 58 (M): HA 4.000 4.000 4.134 -0.134 RESID 58 (M): C 178.700 178.700 177.859 0.841 RESID 58 (M): CA 59.600 59.600 59.279 0.321 RESID 58 (M): CB 35.400 35.400 32.411 2.989 RESID 58 (M): H 8.710 8.710 8.141 0.569 RESID 59 (K): N 123.100 123.100 119.971 3.129 RESID 59 (K): HA 4.460 4.460 4.516 -0.056 RESID 59 (K): C 180.900 180.900 179.492 1.408 RESID 59 (K): CA 59.200 59.200 58.877 0.323 RESID 59 (K): CB 33.400 33.400 32.367 1.033 RESID 59 (K): H 8.870 8.870 7.973 0.897 RESID 60 (K): N 123.700 123.700 119.750 3.950 RESID 60 (K): HA 4.230 4.230 4.173 0.057 RESID 60 (K): C 178.200 178.200 178.744 -0.544 RESID 60 (K): CA 59.400 59.400 58.655 0.745 RESID 60 (K): CB 32.000 32.000 32.367 -0.367 RESID 60 (K): H 7.690 7.690 7.721 -0.031 RESID 61 (E): N 116.100 116.100 115.628 0.472 RESID 61 (E): HA 4.220 4.220 4.279 -0.059 RESID 61 (E): C 175.100 175.100 176.444 -1.344 RESID 61 (E): CA 56.200 56.200 55.978 0.222 RESID 61 (E): CB 30.000 30.000 29.623 0.377 RESID 61 (E): H 7.560 7.560 7.849 -0.289 RESID 62 (L): N 114.000 114.000 114.360 -0.360 RESID 62 (L): HA 4.210 4.210 3.999 0.211 RESID 62 (L): C 176.500 176.500 177.470 -0.970 RESID 62 (L): CA 56.300 56.300 56.017 0.283 RESID 62 (L): CB 37.900 37.900 39.403 -1.503 RESID 62 (L): H 7.980 7.980 7.305 0.675 RESID 63 (K): N 115.300 115.300 117.383 -2.083 RESID 63 (K): HA 4.260 4.260 4.083 0.177 RESID 63 (K): C 178.000 178.000 176.478 1.522 RESID 63 (K): CA 58.000 58.000 59.074 -1.073 RESID 63 (K): CB 36.200 36.200 32.940 3.260 RESID 63 (K): H 8.370 8.370 8.092 0.278 RESID 64 (V): N 107.100 107.100 111.420 -4.320 RESID 64 (V): HA 5.170 5.170 5.195 -0.025 RESID 64 (V): C 174.300 174.300 174.756 -0.456 RESID 64 (V): CA 58.400 58.400 59.381 -0.981 RESID 64 (V): CB 36.500 36.500 36.051 0.449 RESID 64 (V): H 7.050 7.050 7.494 -0.444 RESID 65 (S): N 114.600 114.600 114.063 0.537 RESID 65 (S): HA 4.740 4.740 4.828 -0.088 RESID 65 (S): C 171.400 171.400 172.337 -0.937 RESID 65 (S): CA 57.500 57.500 57.203 0.297 RESID 65 (S): CB 66.300 66.300 65.861 0.439 RESID 65 (S): H 9.120 9.120 8.637 0.483 RESID 66 (L): N 125.800 125.800 127.591 -1.791 RESID 66 (L): HA 4.270 4.270 4.454 -0.184 RESID 66 (L): C 177.600 177.600 176.572 1.028 RESID 66 (L): CA 53.400 53.400 54.019 -0.619 RESID 66 (L): CB 43.200 43.200 42.429 0.771 RESID 66 (L): H 8.160 8.160 8.626 -0.466 RESID 67 (T): N 119.200 119.200 119.118 0.082 RESID 67 (T): HA 4.080 4.080 4.340 -0.260 RESID 67 (T): C 174.700 174.700 175.072 -0.372 RESID 67 (T): CA 63.400 63.400 62.917 0.483 RESID 67 (T): CB 68.200 68.200 69.574 -1.374 RESID 67 (T): H 8.220 8.220 8.293 -0.073 RESID 68 (S): N 118.100 118.100 116.885 1.215 RESID 68 (S): HA 4.480 4.480 4.885 -0.405 RESID 68 (S): CA 57.600 57.600 55.530 2.070 RESID 68 (S): CB 62.000 62.000 63.532 -1.532 RESID 68 (S): H 8.060 8.060 7.526 0.534 RESID 69 (P): HA 4.090 4.090 4.081 0.009 RESID 69 (P): C 177.700 177.700 176.497 1.203 RESID 69 (P): CA 66.100 66.100 65.477 0.623 RESID 69 (P): CB 30.900 30.900 31.756 -0.856 RESID 70 (A): N 126.100 126.100 115.431 10.669 RESID 70 (A): HA 4.080 4.080 4.398 -0.318 RESID 70 (A): C 174.500 174.500 176.001 -1.501 RESID 70 (A): CA 53.100 53.100 51.810 1.290 RESID 70 (A): CB 18.800 18.800 19.260 -0.460 RESID 70 (A): H 8.920 8.920 8.080 0.840 RESID 71 (T): N 115.800 115.800 116.878 -1.078 RESID 71 (T): HA 4.770 4.770 4.735 0.035 RESID 71 (T): C 171.600 171.600 173.175 -1.575 RESID 71 (T): CA 63.400 63.400 62.241 1.159 RESID 71 (T): CB 70.000 70.000 69.535 0.465 RESID 71 (T): H 7.740 7.740 7.293 0.447 RESID 72 (W): N 126.400 126.400 127.228 -0.828 RESID 72 (W): HA 5.400 5.400 5.304 0.096 RESID 72 (W): C 175.000 175.000 174.876 0.124 RESID 72 (W): CA 56.200 56.200 56.120 0.080 RESID 72 (W): CB 33.500 33.500 33.111 0.389 RESID 72 (W): H 8.750 8.750 8.977 -0.227 RESID 73 (C): N 117.700 117.700 116.429 1.271 RESID 73 (C): HA 5.040 5.040 4.831 0.209 RESID 73 (C): C 173.000 173.000 173.187 -0.187 RESID 73 (C): CA 56.300 56.300 56.917 -0.617 RESID 73 (C): CB 32.100 32.100 31.506 0.594 RESID 73 (C): H 9.440 9.440 9.149 0.291 RESID 74 (L): N 124.100 124.100 123.586 0.514 RESID 74 (L): HA 4.220 4.220 4.371 -0.151 RESID 74 (L): C 177.200 177.200 177.732 -0.532 RESID 74 (L): CA 56.600 56.600 55.388 1.212 RESID 74 (L): CB 43.200 43.200 43.158 0.042 RESID 74 (L): H 8.380 8.380 8.873 -0.493 RESID 75 (G): N 112.300 112.300 112.788 -0.488 RESID 75 (G): C 173.100 173.100 174.884 -1.784 RESID 75 (G): CA 44.600 44.600 46.593 -1.993 RESID 75 (G): H 7.930 7.930 8.679 -0.749 RESID 76 (G): N 108.300 108.300 107.614 0.686 RESID 76 (G): C 173.900 173.900 175.178 -1.278 RESID 76 (G): CA 45.200 45.200 44.718 0.482 RESID 76 (G): H 8.130 8.130 8.371 -0.241 RESID 77 (T): N 113.400 113.400 118.963 -5.563 RESID 77 (T): HA 4.370 4.370 4.280 0.090 RESID 77 (T): C 173.800 173.800 173.720 0.080 RESID 77 (T): CA 61.500 61.500 62.945 -1.445 RESID 77 (T): CB 70.400 70.400 67.614 2.786 RESID 77 (T): H 8.020 8.020 7.465 0.555 RESID 78 (D): N 124.600 124.600 127.563 -2.963 RESID 78 (D): HA 4.870 4.870 4.858 0.012 RESID 78 (D): CA 52.800 52.800 52.820 -0.020 RESID 78 (D): CB 40.900 40.900 41.318 -0.418 RESID 78 (D): H 8.440 8.440 7.827 0.613 RESID 79 (P): HA 4.440 4.440 4.547 -0.107 RESID 79 (P): C 176.100 176.100 176.499 -0.399 RESID 79 (P): CA 63.400 63.400 62.937 0.463 RESID 79 (P): CB 32.200 32.200 32.278 -0.078 N HA C CA CB H RESID 11 (M): 2.528 -0.173 0.652 0.766 2.069 -0.019 RESID 12 (A): 1.826 -0.176 1.512 0.350 -0.853 0.286 RESID 13 (D): 2.815 0.542 ----- -2.366 1.387 0.298 RESID 14 (P): ----- 0.211 0.850 0.035 -0.150 ----- RESID 15 (G): 1.539 ----- -0.100 0.710 ----- 0.685 RESID 16 (R): -0.924 0.202 -0.365 -0.590 0.514 -0.635 RESID 17 (E): 0.059 -0.147 -0.807 -0.463 0.416 -0.095 RESID 18 (G): 1.287 ----- -0.513 -0.612 ----- -0.381 RESID 19 (H): -0.998 -0.078 0.395 0.534 -0.841 0.661 RESID 20 (L): -1.051 0.090 -0.263 0.266 0.278 0.073 RESID 21 (E): 0.465 -0.035 -1.305 0.712 -0.210 0.319 RESID 22 (Q): -3.169 -0.080 0.090 0.519 -0.096 0.110 RESID 23 (R): 2.039 0.110 -0.828 -0.201 -0.411 0.130 RESID 24 (I): -0.660 -0.446 -0.720 0.836 0.926 1.261 RESID 25 (L): -1.697 -0.024 1.248 0.686 -0.070 0.245 RESID 26 (Q): 3.624 0.062 -0.331 0.700 -0.638 0.545 RESID 27 (V): 0.344 0.011 1.457 -0.743 0.138 0.340 RESID 28 (L): -1.688 -0.028 0.895 0.828 0.419 0.763 RESID 29 (T): 2.987 -0.144 0.572 0.918 0.089 0.648 RESID 30 (E): 2.098 -0.220 0.149 0.871 0.038 0.318 RESID 31 (A): -1.928 -0.052 1.743 2.004 0.760 0.038 RESID 32 (G): -4.107 ----- -1.324 1.183 ----- -0.470 RESID 33 (S): -3.290 0.108 ----- 0.283 -1.008 -0.046 RESID 34 (P): ----- 0.146 0.669 0.440 1.070 ----- RESID 35 (V): 0.549 -0.050 -0.076 1.081 0.831 1.001 RESID 36 (K): 0.340 0.388 1.435 0.030 0.281 0.201 RESID 37 (L): -1.176 0.141 0.016 0.649 0.593 0.396 RESID 38 (A): -2.051 0.222 0.575 0.410 0.794 0.468 RESID 39 (Q): -1.343 0.140 -0.070 0.011 -0.536 -0.259 RESID 40 (L): 0.512 -0.047 -0.537 1.170 0.685 -0.181 RESID 41 (V): 1.192 0.052 0.312 -0.192 1.469 0.497 RESID 42 (K): 0.847 -0.024 0.749 0.461 0.891 -0.284 RESID 43 (E): -3.096 0.080 0.390 0.107 1.494 0.583 RESID 44 (C): -3.049 -0.013 -1.114 -0.214 0.335 0.685 RESID 45 (Q): 0.488 -0.103 -1.270 -0.637 0.864 -0.031 RESID 46 (A): -0.236 0.124 ----- -0.680 1.169 -0.294 RESID 47 (P): ----- 0.096 -0.168 -0.821 0.860 ----- RESID 48 (K): -5.233 -0.067 -1.167 0.516 0.349 -0.141 RESID 49 (R): -0.382 0.107 0.066 0.130 0.145 0.245 RESID 50 (E): -0.642 -0.073 -0.072 0.059 1.330 -0.477 RESID 51 (L): -0.885 -0.006 -0.385 0.061 1.000 -0.209 RESID 52 (N): -0.710 0.480 -0.220 -0.485 -0.607 0.668 RESID 53 (Q): -1.152 -0.130 0.245 0.781 -0.009 -0.469 RESID 54 (V): -0.144 -0.017 -0.118 0.395 0.712 -0.094 RESID 55 (L): 1.587 -0.077 0.063 0.613 -0.286 0.773 RESID 56 (Y): -1.194 -0.137 1.270 1.659 -0.546 0.718 RESID 57 (R): 3.064 0.197 0.172 0.584 -1.187 -0.138 RESID 58 (M): 0.934 -0.134 0.841 0.321 2.989 0.569 RESID 59 (K): 3.129 -0.056 1.408 0.323 1.033 0.897 RESID 60 (K): 3.950 0.057 -0.544 0.745 -0.367 -0.031 RESID 61 (E): 0.472 -0.059 -1.344 0.222 0.377 -0.289 RESID 62 (L): -0.360 0.211 -0.970 0.283 -1.503 0.675 RESID 63 (K): -2.083 0.177 1.522 -1.073 3.260 0.278 RESID 64 (V): -4.320 -0.025 -0.456 -0.981 0.449 -0.444 RESID 65 (S): 0.537 -0.088 -0.937 0.297 0.439 0.483 RESID 66 (L): -1.791 -0.184 1.028 -0.619 0.771 -0.466 RESID 67 (T): 0.082 -0.260 -0.372 0.483 -1.374 -0.073 RESID 68 (S): 1.215 -0.405 ----- 2.070 -1.532 0.534 RESID 69 (P): ----- 0.009 1.203 0.623 -0.856 ----- RESID 70 (A): 10.669 -0.318 -1.501 1.290 -0.460 0.840 RESID 71 (T): -1.078 0.035 -1.575 1.159 0.465 0.447 RESID 72 (W): -0.828 0.096 0.124 0.080 0.389 -0.227 RESID 73 (C): 1.271 0.209 -0.187 -0.617 0.594 0.291 RESID 74 (L): 0.514 -0.151 -0.532 1.212 0.042 -0.493 RESID 75 (G): -0.488 ----- -1.784 -1.993 ----- -0.749 RESID 76 (G): 0.686 ----- -1.278 0.482 ----- -0.241 RESID 77 (T): -5.563 0.090 0.080 -1.445 2.786 0.555 RESID 78 (D): -2.963 0.012 ----- -0.020 -0.418 0.613 RESID 79 (P): ----- -0.107 -0.399 0.463 -0.078 ----- DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 64 Average Difference: 0.104 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 65 Average Difference: -0.010 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 65 Average Difference: 0.051 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 70 Average Difference: -0.209 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 65 Average Difference: -0.332 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 64 Average Difference: -0.186 +/- 0.456 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.712 -0.052 RESID 10 (H): C 175.000 175.000 174.024 0.976 RESID 10 (H): CA 56.300 56.300 55.749 0.551 RESID 10 (H): CB 30.200 30.200 30.006 0.194 RESID 11 (M): N 121.500 121.500 118.246 3.254 RESID 11 (M): HA 4.400 4.400 4.190 0.210 RESID 11 (M): C 175.500 175.500 176.244 -0.744 RESID 11 (M): CA 55.600 55.600 55.168 0.432 RESID 11 (M): CB 33.100 33.100 30.587 2.513 RESID 11 (M): H 8.220 8.220 8.332 -0.112 RESID 12 (A): N 125.100 125.100 123.265 1.835 RESID 12 (A): HA 4.280 4.280 4.014 0.266 RESID 12 (A): C 177.000 177.000 175.358 1.642 RESID 12 (A): CA 52.400 52.400 52.866 -0.466 RESID 12 (A): CB 19.400 19.400 18.599 0.801 RESID 12 (A): H 8.320 8.320 8.313 0.007 RESID 13 (D): N 120.770 120.770 119.816 0.954 RESID 13 (D): HA 4.860 4.860 5.042 -0.182 RESID 13 (D): CA 52.100 52.100 52.615 -0.515 RESID 13 (D): CB 41.600 41.600 42.562 -0.962 RESID 13 (D): H 8.310 8.310 8.343 -0.033 RESID 14 (P): HA 4.410 4.410 4.733 -0.323 RESID 14 (P): C 178.000 178.000 176.187 1.813 RESID 14 (P): CA 64.000 64.000 62.199 1.801 RESID 14 (P): CB 32.100 32.100 32.085 0.015 RESID 15 (G): N 108.300 108.300 111.636 -3.336 RESID 15 (G): C 174.900 174.900 175.273 -0.373 RESID 15 (G): CA 45.500 45.500 46.051 -0.551 RESID 15 (G): H 8.520 8.520 8.388 0.132 RESID 16 (R): N 121.700 121.700 121.239 0.461 RESID 16 (R): HA 4.210 4.210 4.049 0.161 RESID 16 (R): C 177.600 177.600 177.524 0.076 RESID 16 (R): CA 58.000 58.000 58.446 -0.446 RESID 16 (R): CB 30.600 30.600 30.492 0.108 RESID 16 (R): H 8.050 8.050 7.960 0.090 RESID 17 (E): N 119.900 119.900 120.412 -0.512 RESID 17 (E): HA 4.040 4.040 4.182 -0.142 RESID 17 (E): C 178.100 178.100 179.100 -1.000 RESID 17 (E): CA 59.400 59.400 59.427 -0.027 RESID 17 (E): CB 29.500 29.500 29.142 0.358 RESID 17 (E): H 8.660 8.660 8.651 0.009 RESID 18 (G): N 108.200 108.200 105.593 2.607 RESID 18 (G): C 175.900 175.900 176.438 -0.538 RESID 18 (G): CA 46.500 46.500 46.613 -0.113 RESID 18 (G): H 8.300 8.300 8.700 -0.400 RESID 19 (H): N 120.600 120.600 121.670 -1.070 RESID 19 (H): HA 4.490 4.490 4.783 -0.293 RESID 19 (H): C 177.400 177.400 177.768 -0.368 RESID 19 (H): CA 58.600 58.600 57.871 0.729 RESID 19 (H): CB 29.800 29.800 30.096 -0.296 RESID 19 (H): H 8.100 8.100 7.997 0.103 RESID 20 (L): N 121.100 121.100 121.435 -0.335 RESID 20 (L): HA 4.020 4.020 4.117 -0.097 RESID 20 (L): C 178.100 178.100 178.150 -0.050 RESID 20 (L): CA 58.200 58.200 57.854 0.346 RESID 20 (L): CB 41.500 41.500 41.291 0.209 RESID 20 (L): H 8.350 8.350 8.619 -0.269 RESID 21 (E): N 119.400 119.400 119.672 -0.272 RESID 21 (E): HA 3.790 3.790 3.950 -0.160 RESID 21 (E): C 177.600 177.600 178.952 -1.352 RESID 21 (E): CA 60.200 60.200 59.426 0.774 RESID 21 (E): CB 29.300 29.300 29.569 -0.269 RESID 21 (E): H 8.580 8.580 8.069 0.511 RESID 22 (Q): N 115.600 115.600 118.424 -2.824 RESID 22 (Q): HA 3.940 3.940 3.993 -0.053 RESID 22 (Q): C 178.900 178.900 178.857 0.043 RESID 22 (Q): CA 59.100 59.100 58.840 0.260 RESID 22 (Q): CB 28.300 28.300 28.579 -0.279 RESID 22 (Q): H 7.610 7.610 7.806 -0.196 RESID 23 (R): N 120.800 120.800 119.286 1.514 RESID 23 (R): HA 4.120 4.120 4.148 -0.028 RESID 23 (R): C 178.000 178.000 178.896 -0.896 RESID 23 (R): CA 58.300 58.300 57.978 0.322 RESID 23 (R): CB 29.400 29.400 29.914 -0.514 RESID 23 (R): H 8.000 8.000 7.737 0.263 RESID 24 (I): N 120.000 120.000 120.838 -0.838 RESID 24 (I): HA 3.240 3.240 3.642 -0.402 RESID 24 (I): C 177.800 177.800 177.920 -0.120 RESID 24 (I): CA 66.100 66.100 65.421 0.679 RESID 24 (I): CB 38.700 38.700 37.627 1.073 RESID 24 (I): H 8.740 8.740 8.097 0.643 RESID 25 (L): N 117.100 117.100 118.867 -1.767 RESID 25 (L): HA 3.830 3.830 3.838 -0.008 RESID 25 (L): C 180.300 180.300 178.987 1.313 RESID 25 (L): CA 58.500 58.500 57.873 0.627 RESID 25 (L): CB 41.300 41.300 41.403 -0.103 RESID 25 (L): H 8.090 8.090 7.737 0.353 RESID 26 (Q): N 122.700 122.700 119.102 3.598 RESID 26 (Q): HA 4.030 4.030 4.002 0.028 RESID 26 (Q): C 178.100 178.100 178.584 -0.484 RESID 26 (Q): CA 59.800 59.800 59.267 0.532 RESID 26 (Q): CB 28.100 28.100 28.718 -0.618 RESID 26 (Q): H 8.230 8.230 7.577 0.653 RESID 27 (V): N 120.700 120.700 120.351 0.349 RESID 27 (V): HA 3.680 3.680 3.656 0.024 RESID 27 (V): C 179.600 179.600 178.349 1.251 RESID 27 (V): CA 66.400 66.400 67.201 -0.801 RESID 27 (V): CB 31.700 31.700 31.580 0.120 RESID 27 (V): H 8.330 8.330 8.017 0.313 RESID 28 (L): N 117.500 117.500 119.599 -2.099 RESID 28 (L): HA 4.130 4.130 4.123 0.007 RESID 28 (L): C 180.500 180.500 179.361 1.139 RESID 28 (L): CA 58.200 58.200 57.636 0.564 RESID 28 (L): CB 41.800 41.800 41.423 0.377 RESID 28 (L): H 8.650 8.650 7.992 0.658 RESID 29 (T): N 118.000 118.000 114.753 3.247 RESID 29 (T): HA 3.960 3.960 4.018 -0.058 RESID 29 (T): C 176.500 176.500 176.781 -0.281 RESID 29 (T): CA 67.000 67.000 66.308 0.692 RESID 29 (T): CB 68.800 68.800 68.654 0.146 RESID 29 (T): H 8.450 8.450 7.794 0.656 RESID 30 (E): N 121.400 121.400 120.566 0.834 RESID 30 (E): HA 3.980 3.980 4.138 -0.158 RESID 30 (E): C 178.300 178.300 178.579 -0.279 RESID 30 (E): CA 58.900 58.900 58.410 0.490 RESID 30 (E): CB 29.500 29.500 29.600 -0.100 RESID 30 (E): H 8.290 8.290 8.166 0.124 RESID 31 (A): N 119.000 119.000 119.990 -0.990 RESID 31 (A): HA 4.160 4.160 4.202 -0.042 RESID 31 (A): C 180.300 180.300 178.632 1.668 RESID 31 (A): CA 54.800 54.800 53.243 1.557 RESID 31 (A): CB 20.000 20.000 19.174 0.826 RESID 31 (A): H 7.850 7.850 7.664 0.186 RESID 32 (G): N 102.900 102.900 106.130 -3.230 RESID 32 (G): C 172.700 172.700 174.047 -1.347 RESID 32 (G): CA 46.600 46.600 45.756 0.844 RESID 32 (G): H 7.560 7.560 7.842 -0.282 RESID 33 (S): N 112.300 112.300 114.055 -1.755 RESID 33 (S): HA 4.920 4.920 4.692 0.228 RESID 33 (S): CA 56.600 56.600 56.392 0.208 RESID 33 (S): CB 63.900 63.900 64.285 -0.385 RESID 33 (S): H 7.440 7.440 7.575 -0.135 RESID 34 (P): HA 4.720 4.720 4.526 0.194 RESID 34 (P): C 176.700 176.700 176.289 0.411 RESID 34 (P): CA 63.500 63.500 63.060 0.439 RESID 34 (P): CB 32.600 32.600 31.520 1.080 RESID 35 (V): N 125.100 125.100 125.206 -0.106 RESID 35 (V): HA 4.310 4.310 4.271 0.039 RESID 35 (V): C 175.300 175.300 175.796 -0.496 RESID 35 (V): CA 61.700 61.700 61.025 0.675 RESID 35 (V): CB 35.700 35.700 33.602 2.098 RESID 35 (V): H 9.670 9.670 8.459 1.211 RESID 36 (K): N 125.900 125.900 125.964 -0.064 RESID 36 (K): HA 4.830 4.830 4.286 0.544 RESID 36 (K): C 179.100 179.100 177.492 1.608 RESID 36 (K): CA 56.600 56.600 57.018 -0.418 RESID 36 (K): CB 33.400 33.400 32.795 0.605 RESID 36 (K): H 8.850 8.850 8.674 0.176 RESID 37 (L): N 124.400 124.400 125.852 -1.452 RESID 37 (L): HA 4.130 4.130 4.081 0.049 RESID 37 (L): C 177.900 177.900 177.894 0.006 RESID 37 (L): CA 58.700 58.700 57.574 1.126 RESID 37 (L): CB 42.400 42.400 41.833 0.567 RESID 37 (L): H 9.150 9.150 8.728 0.422 RESID 38 (A): N 117.400 117.400 119.786 -2.386 RESID 38 (A): HA 4.040 4.040 3.855 0.185 RESID 38 (A): C 180.300 180.300 179.680 0.620 RESID 38 (A): CA 55.700 55.700 55.201 0.499 RESID 38 (A): CB 18.700 18.700 18.070 0.630 RESID 38 (A): H 8.850 8.850 8.490 0.360 RESID 39 (Q): N 117.200 117.200 118.041 -0.841 RESID 39 (Q): HA 4.260 4.260 4.178 0.082 RESID 39 (Q): C 178.200 178.200 178.137 0.063 RESID 39 (Q): CA 58.200 58.200 57.898 0.302 RESID 39 (Q): CB 28.200 28.200 28.919 -0.719 RESID 39 (Q): H 7.360 7.360 7.552 -0.192 RESID 40 (L): N 120.800 120.800 120.979 -0.179 RESID 40 (L): HA 3.980 3.980 3.896 0.084 RESID 40 (L): C 178.600 178.600 178.876 -0.276 RESID 40 (L): CA 58.900 58.900 57.904 0.996 RESID 40 (L): CB 42.200 42.200 41.692 0.508 RESID 40 (L): H 7.770 7.770 7.968 -0.198 RESID 41 (V): N 120.700 120.700 118.997 1.703 RESID 41 (V): HA 3.800 3.800 3.674 0.126 RESID 41 (V): C 178.800 178.800 178.147 0.653 RESID 41 (V): CA 66.100 66.100 66.546 -0.446 RESID 41 (V): CB 32.500 32.500 31.644 0.856 RESID 41 (V): H 8.600 8.600 7.906 0.694 RESID 42 (K): N 118.200 118.200 116.763 1.437 RESID 42 (K): HA 4.070 4.070 4.055 0.015 RESID 42 (K): C 179.400 179.400 178.476 0.924 RESID 42 (K): CA 59.300 59.300 58.697 0.603 RESID 42 (K): CB 33.000 33.000 31.826 1.174 RESID 42 (K): H 7.030 7.030 7.581 -0.551 RESID 43 (E): N 116.100 116.100 119.415 -3.315 RESID 43 (E): HA 4.270 4.270 4.163 0.107 RESID 43 (E): C 179.200 179.200 178.928 0.272 RESID 43 (E): CA 58.800 58.800 58.748 0.052 RESID 43 (E): CB 31.200 31.200 29.826 1.374 RESID 43 (E): H 8.530 8.530 8.036 0.494 RESID 44 (C): N 113.600 113.600 115.427 -1.827 RESID 44 (C): HA 4.270 4.270 4.378 -0.108 RESID 44 (C): C 173.500 173.500 175.195 -1.695 RESID 44 (C): CA 60.200 60.200 59.223 0.977 RESID 44 (C): CB 28.100 28.100 28.673 -0.573 RESID 44 (C): H 8.740 8.740 7.803 0.937 RESID 45 (Q): N 114.900 114.900 115.819 -0.919 RESID 45 (Q): HA 3.890 3.890 3.956 -0.066 RESID 45 (Q): C 173.500 173.500 174.436 -0.936 RESID 45 (Q): CA 56.500 56.500 56.946 -0.446 RESID 45 (Q): CB 26.300 26.300 26.090 0.209 RESID 45 (Q): H 7.630 7.630 7.740 -0.110 RESID 46 (A): N 120.400 120.400 121.181 -0.781 RESID 46 (A): HA 4.890 4.890 4.778 0.112 RESID 46 (A): CA 49.100 49.100 49.310 -0.210 RESID 46 (A): CB 21.900 21.900 20.098 1.802 RESID 46 (A): H 7.300 7.300 7.365 -0.065 RESID 47 (P): HA 4.560 4.560 4.424 0.136 RESID 47 (P): C 177.600 177.600 177.943 -0.343 RESID 47 (P): CA 61.900 61.900 62.700 -0.800 RESID 47 (P): CB 33.000 33.000 32.532 0.468 RESID 48 (K): N 121.800 121.800 125.018 -3.218 RESID 48 (K): HA 3.680 3.680 3.783 -0.103 RESID 48 (K): C 177.400 177.400 178.672 -1.272 RESID 48 (K): CA 61.000 61.000 60.354 0.646 RESID 48 (K): CB 32.900 32.900 32.545 0.355 RESID 48 (K): H 8.760 8.760 8.856 -0.096 RESID 49 (R): N 116.400 116.400 118.369 -1.969 RESID 49 (R): HA 4.140 4.140 4.059 0.081 RESID 49 (R): C 178.700 178.700 178.193 0.507 RESID 49 (R): CA 59.700 59.700 59.000 0.700 RESID 49 (R): CB 29.900 29.900 29.341 0.559 RESID 49 (R): H 8.730 8.730 8.493 0.237 RESID 50 (E): N 119.200 119.200 119.801 -0.601 RESID 50 (E): HA 4.060 4.060 3.985 0.075 RESID 50 (E): C 178.800 178.800 178.783 0.017 RESID 50 (E): CA 59.100 59.100 59.385 -0.285 RESID 50 (E): CB 30.300 30.300 29.288 1.012 RESID 50 (E): H 7.080 7.080 7.669 -0.589 RESID 51 (L): N 118.900 118.900 119.705 -0.805 RESID 51 (L): HA 3.740 3.740 3.726 0.014 RESID 51 (L): C 178.400 178.400 178.538 -0.138 RESID 51 (L): CA 58.200 58.200 58.468 -0.268 RESID 51 (L): CB 42.300 42.300 41.633 0.667 RESID 51 (L): H 8.090 8.090 7.847 0.243 RESID 52 (N): N 116.000 116.000 116.686 -0.686 RESID 52 (N): HA 4.550 4.550 4.164 0.386 RESID 52 (N): C 177.600 177.600 177.782 -0.182 RESID 52 (N): CA 56.000 56.000 56.725 -0.725 RESID 52 (N): CB 38.100 38.100 38.604 -0.504 RESID 52 (N): H 8.760 8.760 8.174 0.586 RESID 53 (Q): N 117.500 117.500 118.311 -0.811 RESID 53 (Q): HA 4.090 4.090 4.092 -0.002 RESID 53 (Q): C 179.000 179.000 178.891 0.109 RESID 53 (Q): CA 59.400 59.400 58.600 0.800 RESID 53 (Q): CB 28.500 28.500 28.421 0.080 RESID 53 (Q): H 7.410 7.410 7.789 -0.379 RESID 54 (V): N 120.100 120.100 120.051 0.049 RESID 54 (V): HA 3.660 3.660 3.676 -0.016 RESID 54 (V): C 177.700 177.700 178.162 -0.462 RESID 54 (V): CA 66.500 66.500 66.275 0.225 RESID 54 (V): CB 32.000 32.000 31.421 0.579 RESID 54 (V): H 7.440 7.440 7.457 -0.017 RESID 55 (L): N 122.100 122.100 120.405 1.695 RESID 55 (L): HA 3.410 3.410 3.578 -0.168 RESID 55 (L): C 178.800 178.800 179.095 -0.295 RESID 55 (L): CA 58.400 58.400 57.785 0.615 RESID 55 (L): CB 40.400 40.400 40.644 -0.244 RESID 55 (L): H 8.810 8.810 8.123 0.687 RESID 56 (Y): N 115.000 115.000 116.137 -1.137 RESID 56 (Y): HA 4.150 4.150 4.285 -0.135 RESID 56 (Y): C 179.400 179.400 178.432 0.968 RESID 56 (Y): CA 63.500 63.500 61.710 1.790 RESID 56 (Y): CB 37.200 37.200 37.914 -0.714 RESID 56 (Y): H 8.290 8.290 7.698 0.592 RESID 57 (R): N 123.200 123.200 118.838 4.362 RESID 57 (R): HA 4.200 4.200 4.121 0.079 RESID 57 (R): C 178.600 178.600 178.570 0.030 RESID 57 (R): CA 60.200 60.200 57.916 2.284 RESID 57 (R): CB 28.900 28.900 29.744 -0.844 RESID 57 (R): H 7.400 7.400 7.681 -0.281 RESID 58 (M): N 119.100 119.100 118.899 0.201 RESID 58 (M): HA 4.000 4.000 4.068 -0.068 RESID 58 (M): C 178.700 178.700 178.066 0.634 RESID 58 (M): CA 59.600 59.600 59.438 0.162 RESID 58 (M): CB 35.400 35.400 32.136 3.264 RESID 58 (M): H 8.710 8.710 8.159 0.551 RESID 59 (K): N 123.100 123.100 119.700 3.400 RESID 59 (K): HA 4.460 4.460 4.317 0.143 RESID 59 (K): C 180.900 180.900 178.830 2.070 RESID 59 (K): CA 59.200 59.200 59.720 -0.520 RESID 59 (K): CB 33.400 33.400 32.478 0.922 RESID 59 (K): H 8.870 8.870 8.020 0.850 RESID 60 (K): N 123.700 123.700 118.060 5.640 RESID 60 (K): HA 4.230 4.230 4.192 0.038 RESID 60 (K): C 178.200 178.200 178.631 -0.431 RESID 60 (K): CA 59.400 59.400 58.559 0.841 RESID 60 (K): CB 32.000 32.000 32.466 -0.466 RESID 60 (K): H 7.690 7.690 7.526 0.164 RESID 61 (E): N 116.100 116.100 116.479 -0.379 RESID 61 (E): HA 4.220 4.220 4.293 -0.073 RESID 61 (E): C 175.100 175.100 176.518 -1.418 RESID 61 (E): CA 56.200 56.200 56.046 0.154 RESID 61 (E): CB 30.000 30.000 29.372 0.628 RESID 61 (E): H 7.560 7.560 7.820 -0.260 RESID 62 (L): N 114.000 114.000 115.033 -1.033 RESID 62 (L): HA 4.210 4.210 4.035 0.175 RESID 62 (L): C 176.500 176.500 177.128 -0.628 RESID 62 (L): CA 56.300 56.300 55.844 0.456 RESID 62 (L): CB 37.900 37.900 39.134 -1.234 RESID 62 (L): H 7.980 7.980 7.772 0.208 RESID 63 (K): N 115.300 115.300 117.169 -1.869 RESID 63 (K): HA 4.260 4.260 4.185 0.075 RESID 63 (K): C 178.000 178.000 176.242 1.758 RESID 63 (K): CA 58.000 58.000 58.780 -0.780 RESID 63 (K): CB 36.200 36.200 33.520 2.680 RESID 63 (K): H 8.370 8.370 8.152 0.218 RESID 64 (V): N 107.100 107.100 111.978 -4.878 RESID 64 (V): HA 5.170 5.170 4.765 0.405 RESID 64 (V): C 174.300 174.300 174.544 -0.244 RESID 64 (V): CA 58.400 58.400 59.613 -1.213 RESID 64 (V): CB 36.500 36.500 35.848 0.652 RESID 64 (V): H 7.050 7.050 7.421 -0.371 RESID 65 (S): N 114.600 114.600 115.007 -0.407 RESID 65 (S): HA 4.740 4.740 4.790 -0.050 RESID 65 (S): C 171.400 171.400 172.186 -0.786 RESID 65 (S): CA 57.500 57.500 56.403 1.097 RESID 65 (S): CB 66.300 66.300 65.812 0.488 RESID 65 (S): H 9.120 9.120 8.494 0.626 RESID 66 (L): N 125.800 125.800 127.950 -2.150 RESID 66 (L): HA 4.270 4.270 4.240 0.030 RESID 66 (L): C 177.600 177.600 176.656 0.944 RESID 66 (L): CA 53.400 53.400 54.118 -0.718 RESID 66 (L): CB 43.200 43.200 42.606 0.594 RESID 66 (L): H 8.160 8.160 8.515 -0.355 RESID 67 (T): N 119.200 119.200 119.513 -0.313 RESID 67 (T): HA 4.080 4.080 4.323 -0.243 RESID 67 (T): C 174.700 174.700 175.150 -0.450 RESID 67 (T): CA 63.400 63.400 62.834 0.566 RESID 67 (T): CB 68.200 68.200 69.639 -1.439 RESID 67 (T): H 8.220 8.220 8.232 -0.012 RESID 68 (S): N 118.100 118.100 117.031 1.069 RESID 68 (S): HA 4.480 4.480 4.944 -0.464 RESID 68 (S): CA 57.600 57.600 55.496 2.104 RESID 68 (S): CB 62.000 62.000 63.385 -1.385 RESID 68 (S): H 8.060 8.060 7.544 0.516 RESID 69 (P): HA 4.090 4.090 4.076 0.014 RESID 69 (P): C 177.700 177.700 176.543 1.157 RESID 69 (P): CA 66.100 66.100 65.576 0.524 RESID 69 (P): CB 30.900 30.900 31.862 -0.962 RESID 70 (A): N 126.100 126.100 116.751 9.349 RESID 70 (A): HA 4.080 4.080 4.539 -0.459 RESID 70 (A): C 174.500 174.500 175.799 -1.299 RESID 70 (A): CA 53.100 53.100 51.541 1.559 RESID 70 (A): CB 18.800 18.800 19.071 -0.271 RESID 70 (A): H 8.920 8.920 7.888 1.032 RESID 71 (T): N 115.800 115.800 116.837 -1.037 RESID 71 (T): HA 4.770 4.770 4.819 -0.049 RESID 71 (T): C 171.600 171.600 172.744 -1.144 RESID 71 (T): CA 63.400 63.400 62.826 0.574 RESID 71 (T): CB 70.000 70.000 70.584 -0.584 RESID 71 (T): H 7.740 7.740 7.813 -0.073 RESID 72 (W): N 126.400 126.400 128.209 -1.809 RESID 72 (W): HA 5.400 5.400 5.225 0.175 RESID 72 (W): C 175.000 175.000 174.785 0.215 RESID 72 (W): CA 56.200 56.200 56.536 -0.336 RESID 72 (W): CB 33.500 33.500 33.084 0.416 RESID 72 (W): H 8.750 8.750 8.926 -0.176 RESID 73 (C): N 117.700 117.700 116.932 0.768 RESID 73 (C): HA 5.040 5.040 4.888 0.152 RESID 73 (C): C 173.000 173.000 173.467 -0.467 RESID 73 (C): CA 56.300 56.300 55.977 0.323 RESID 73 (C): CB 32.100 32.100 30.526 1.574 RESID 73 (C): H 9.440 9.440 9.190 0.250 RESID 74 (L): N 124.100 124.100 122.322 1.778 RESID 74 (L): HA 4.220 4.220 4.310 -0.090 RESID 74 (L): C 177.200 177.200 178.012 -0.812 RESID 74 (L): CA 56.600 56.600 55.757 0.843 RESID 74 (L): CB 43.200 43.200 43.264 -0.064 RESID 74 (L): H 8.380 8.380 8.543 -0.163 RESID 75 (G): N 112.300 112.300 108.033 4.267 RESID 75 (G): C 173.100 173.100 174.103 -1.003 RESID 75 (G): CA 44.600 44.600 46.439 -1.839 RESID 75 (G): H 7.930 7.930 8.582 -0.652 RESID 76 (G): N 108.300 108.300 107.663 0.637 RESID 76 (G): C 173.900 173.900 173.238 0.662 RESID 76 (G): CA 45.200 45.200 44.305 0.895 RESID 76 (G): H 8.130 8.130 7.701 0.429 RESID 77 (T): N 113.400 113.400 115.885 -2.485 RESID 77 (T): HA 4.370 4.370 4.154 0.216 RESID 77 (T): C 173.800 173.800 175.148 -1.348 RESID 77 (T): CA 61.500 61.500 63.345 -1.845 RESID 77 (T): CB 70.400 70.400 68.336 2.064 RESID 77 (T): H 8.020 8.020 8.313 -0.293 RESID 78 (D): N 124.600 124.600 126.455 -1.855 RESID 78 (D): HA 4.870 4.870 4.452 0.418 RESID 78 (D): CA 52.800 52.800 54.008 -1.208 RESID 78 (D): CB 40.900 40.900 41.297 -0.397 RESID 78 (D): H 8.440 8.440 8.380 0.060 RESID 79 (P): HA 4.440 4.440 4.307 0.133 RESID 79 (P): C 176.100 176.100 176.418 -0.318 RESID 79 (P): CA 63.400 63.400 63.590 -0.190 RESID 79 (P): CB 32.200 32.200 31.912 0.288 N HA C CA CB H RESID 11 (M): 3.254 0.210 -0.744 0.432 2.513 -0.112 RESID 12 (A): 1.835 0.266 1.642 -0.466 0.801 0.007 RESID 13 (D): 0.954 -0.182 ----- -0.515 -0.962 -0.033 RESID 14 (P): ----- -0.323 1.813 1.801 0.015 ----- RESID 15 (G): -3.336 ----- -0.373 -0.551 ----- 0.132 RESID 16 (R): 0.461 0.161 0.076 -0.446 0.108 0.090 RESID 17 (E): -0.512 -0.142 -1.000 -0.027 0.358 0.009 RESID 18 (G): 2.607 ----- -0.538 -0.113 ----- -0.400 RESID 19 (H): -1.070 -0.293 -0.368 0.729 -0.296 0.103 RESID 20 (L): -0.335 -0.097 -0.050 0.346 0.209 -0.269 RESID 21 (E): -0.272 -0.160 -1.352 0.774 -0.269 0.511 RESID 22 (Q): -2.824 -0.053 0.043 0.260 -0.279 -0.196 RESID 23 (R): 1.514 -0.028 -0.896 0.322 -0.514 0.263 RESID 24 (I): -0.838 -0.402 -0.120 0.679 1.073 0.643 RESID 25 (L): -1.767 -0.008 1.313 0.627 -0.103 0.353 RESID 26 (Q): 3.598 0.028 -0.484 0.532 -0.618 0.653 RESID 27 (V): 0.349 0.024 1.251 -0.801 0.120 0.313 RESID 28 (L): -2.099 0.007 1.139 0.564 0.377 0.658 RESID 29 (T): 3.247 -0.058 -0.281 0.692 0.146 0.656 RESID 30 (E): 0.834 -0.158 -0.279 0.490 -0.100 0.124 RESID 31 (A): -0.990 -0.042 1.668 1.557 0.826 0.186 RESID 32 (G): -3.230 ----- -1.347 0.844 ----- -0.282 RESID 33 (S): -1.755 0.228 ----- 0.208 -0.385 -0.135 RESID 34 (P): ----- 0.194 0.411 0.439 1.080 ----- RESID 35 (V): -0.106 0.039 -0.496 0.675 2.098 1.211 RESID 36 (K): -0.064 0.544 1.608 -0.418 0.605 0.176 RESID 37 (L): -1.452 0.049 0.006 1.126 0.567 0.422 RESID 38 (A): -2.386 0.185 0.620 0.499 0.630 0.360 RESID 39 (Q): -0.841 0.082 0.063 0.302 -0.719 -0.192 RESID 40 (L): -0.179 0.084 -0.276 0.996 0.508 -0.198 RESID 41 (V): 1.703 0.126 0.653 -0.446 0.856 0.694 RESID 42 (K): 1.437 0.015 0.924 0.603 1.174 -0.551 RESID 43 (E): -3.315 0.107 0.272 0.052 1.374 0.494 RESID 44 (C): -1.827 -0.108 -1.695 0.977 -0.573 0.937 RESID 45 (Q): -0.919 -0.066 -0.936 -0.446 0.209 -0.110 RESID 46 (A): -0.781 0.112 ----- -0.210 1.802 -0.065 RESID 47 (P): ----- 0.136 -0.343 -0.800 0.468 ----- RESID 48 (K): -3.218 -0.103 -1.272 0.646 0.355 -0.096 RESID 49 (R): -1.969 0.081 0.507 0.700 0.559 0.237 RESID 50 (E): -0.601 0.075 0.017 -0.285 1.012 -0.589 RESID 51 (L): -0.805 0.014 -0.138 -0.268 0.667 0.243 RESID 52 (N): -0.686 0.386 -0.182 -0.725 -0.504 0.586 RESID 53 (Q): -0.811 -0.002 0.109 0.800 0.080 -0.379 RESID 54 (V): 0.049 -0.016 -0.462 0.225 0.579 -0.017 RESID 55 (L): 1.695 -0.168 -0.295 0.615 -0.244 0.687 RESID 56 (Y): -1.137 -0.135 0.968 1.790 -0.714 0.592 RESID 57 (R): 4.362 0.079 0.030 2.284 -0.844 -0.281 RESID 58 (M): 0.201 -0.068 0.634 0.162 3.264 0.551 RESID 59 (K): 3.400 0.143 2.070 -0.520 0.922 0.850 RESID 60 (K): 5.640 0.038 -0.431 0.841 -0.466 0.164 RESID 61 (E): -0.379 -0.073 -1.418 0.154 0.628 -0.260 RESID 62 (L): -1.033 0.175 -0.628 0.456 -1.234 0.208 RESID 63 (K): -1.869 0.075 1.758 -0.780 2.680 0.218 RESID 64 (V): -4.878 0.405 -0.244 -1.213 0.652 -0.371 RESID 65 (S): -0.407 -0.050 -0.786 1.097 0.488 0.626 RESID 66 (L): -2.150 0.030 0.944 -0.718 0.594 -0.355 RESID 67 (T): -0.313 -0.243 -0.450 0.566 -1.439 -0.012 RESID 68 (S): 1.069 -0.464 ----- 2.104 -1.385 0.516 RESID 69 (P): ----- 0.014 1.157 0.524 -0.962 ----- RESID 70 (A): 9.349 -0.459 -1.299 1.559 -0.271 1.032 RESID 71 (T): -1.037 -0.049 -1.144 0.574 -0.584 -0.073 RESID 72 (W): -1.809 0.175 0.215 -0.336 0.416 -0.176 RESID 73 (C): 0.768 0.152 -0.467 0.323 1.574 0.250 RESID 74 (L): 1.778 -0.090 -0.812 0.843 -0.064 -0.163 RESID 75 (G): 4.267 ----- -1.003 -1.839 ----- -0.652 RESID 76 (G): 0.637 ----- 0.662 0.895 ----- 0.429 RESID 77 (T): -2.485 0.216 -1.348 -1.845 2.064 -0.293 RESID 78 (D): -1.855 0.418 ----- -1.208 -0.397 0.060 RESID 79 (P): ----- 0.133 -0.318 -0.190 0.288 ----- DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 64 Average Difference: 0.052 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 65 Average Difference: -0.017 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 65 Average Difference: 0.011 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 0.861 ppm Count: 70 Average Difference: -0.272 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 65 Average Difference: -0.323 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 64 Average Difference: -0.156 +/- 0.415 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.901 -0.241 RESID 10 (H): C 175.000 175.000 174.973 0.027 RESID 10 (H): CA 56.300 56.300 54.956 1.343 RESID 10 (H): CB 30.200 30.200 30.901 -0.701 RESID 11 (M): N 121.500 121.500 120.417 1.083 RESID 11 (M): HA 4.400 4.400 4.724 -0.324 RESID 11 (M): C 175.500 175.500 175.945 -0.445 RESID 11 (M): CA 55.600 55.600 55.088 0.512 RESID 11 (M): CB 33.100 33.100 32.212 0.888 RESID 11 (M): H 8.220 8.220 8.375 -0.155 RESID 12 (A): N 125.100 125.100 124.819 0.281 RESID 12 (A): HA 4.280 4.280 4.349 -0.069 RESID 12 (A): C 177.000 177.000 177.097 -0.097 RESID 12 (A): CA 52.400 52.400 51.341 1.059 RESID 12 (A): CB 19.400 19.400 19.564 -0.164 RESID 12 (A): H 8.320 8.320 8.114 0.206 RESID 13 (D): N 120.770 120.770 120.348 0.422 RESID 13 (D): HA 4.860 4.860 4.509 0.351 RESID 13 (D): CA 52.100 52.100 53.725 -1.625 RESID 13 (D): CB 41.600 41.600 41.031 0.569 RESID 13 (D): H 8.310 8.310 8.322 -0.012 RESID 14 (P): HA 4.410 4.410 4.284 0.126 RESID 14 (P): C 178.000 178.000 176.841 1.159 RESID 14 (P): CA 64.000 64.000 63.110 0.890 RESID 14 (P): CB 32.100 32.100 32.498 -0.398 RESID 15 (G): N 108.300 108.300 108.539 -0.239 RESID 15 (G): C 174.900 174.900 175.201 -0.301 RESID 15 (G): CA 45.500 45.500 44.366 1.134 RESID 15 (G): H 8.520 8.520 7.964 0.556 RESID 16 (R): N 121.700 121.700 124.232 -2.532 RESID 16 (R): HA 4.210 4.210 4.028 0.182 RESID 16 (R): C 177.600 177.600 177.950 -0.350 RESID 16 (R): CA 58.000 58.000 58.444 -0.444 RESID 16 (R): CB 30.600 30.600 30.486 0.114 RESID 16 (R): H 8.050 8.050 8.543 -0.493 RESID 17 (E): N 119.900 119.900 120.163 -0.263 RESID 17 (E): HA 4.040 4.040 4.062 -0.022 RESID 17 (E): C 178.100 178.100 178.973 -0.873 RESID 17 (E): CA 59.400 59.400 59.772 -0.372 RESID 17 (E): CB 29.500 29.500 29.153 0.347 RESID 17 (E): H 8.660 8.660 8.976 -0.316 RESID 18 (G): N 108.200 108.200 106.258 1.942 RESID 18 (G): C 175.900 175.900 176.030 -0.130 RESID 18 (G): CA 46.500 46.500 46.403 0.097 RESID 18 (G): H 8.300 8.300 8.530 -0.230 RESID 19 (H): N 120.600 120.600 122.678 -2.078 RESID 19 (H): HA 4.490 4.490 4.475 0.015 RESID 19 (H): C 177.400 177.400 177.112 0.288 RESID 19 (H): CA 58.600 58.600 58.547 0.053 RESID 19 (H): CB 29.800 29.800 30.499 -0.699 RESID 19 (H): H 8.100 8.100 7.917 0.183 RESID 20 (L): N 121.100 121.100 120.975 0.125 RESID 20 (L): HA 4.020 4.020 3.975 0.045 RESID 20 (L): C 178.100 178.100 178.241 -0.141 RESID 20 (L): CA 58.200 58.200 57.735 0.465 RESID 20 (L): CB 41.500 41.500 41.327 0.173 RESID 20 (L): H 8.350 8.350 8.329 0.021 RESID 21 (E): N 119.400 119.400 119.965 -0.565 RESID 21 (E): HA 3.790 3.790 3.840 -0.050 RESID 21 (E): C 177.600 177.600 178.884 -1.284 RESID 21 (E): CA 60.200 60.200 59.692 0.508 RESID 21 (E): CB 29.300 29.300 29.502 -0.202 RESID 21 (E): H 8.580 8.580 8.157 0.423 RESID 22 (Q): N 115.600 115.600 117.508 -1.908 RESID 22 (Q): HA 3.940 3.940 4.010 -0.070 RESID 22 (Q): C 178.900 178.900 178.480 0.420 RESID 22 (Q): CA 59.100 59.100 58.568 0.532 RESID 22 (Q): CB 28.300 28.300 28.684 -0.384 RESID 22 (Q): H 7.610 7.610 8.010 -0.400 RESID 23 (R): N 120.800 120.800 121.025 -0.225 RESID 23 (R): HA 4.120 4.120 4.024 0.096 RESID 23 (R): C 178.000 178.000 178.406 -0.406 RESID 23 (R): CA 58.300 58.300 58.399 -0.099 RESID 23 (R): CB 29.400 29.400 29.262 0.139 RESID 23 (R): H 8.000 8.000 7.598 0.402 RESID 24 (I): N 120.000 120.000 120.372 -0.372 RESID 24 (I): HA 3.240 3.240 3.679 -0.439 RESID 24 (I): C 177.800 177.800 178.239 -0.439 RESID 24 (I): CA 66.100 66.100 65.340 0.760 RESID 24 (I): CB 38.700 38.700 37.800 0.900 RESID 24 (I): H 8.740 8.740 7.739 1.001 RESID 25 (L): N 117.100 117.100 118.801 -1.701 RESID 25 (L): HA 3.830 3.830 3.860 -0.030 RESID 25 (L): C 180.300 180.300 178.933 1.367 RESID 25 (L): CA 58.500 58.500 57.785 0.715 RESID 25 (L): CB 41.300 41.300 41.251 0.049 RESID 25 (L): H 8.090 8.090 7.893 0.197 RESID 26 (Q): N 122.700 122.700 119.118 3.582 RESID 26 (Q): HA 4.030 4.030 3.973 0.057 RESID 26 (Q): C 178.100 178.100 178.430 -0.330 RESID 26 (Q): CA 59.800 59.800 59.077 0.723 RESID 26 (Q): CB 28.100 28.100 28.796 -0.696 RESID 26 (Q): H 8.230 8.230 7.644 0.586 RESID 27 (V): N 120.700 120.700 120.198 0.502 RESID 27 (V): HA 3.680 3.680 3.655 0.025 RESID 27 (V): C 179.600 179.600 178.338 1.262 RESID 27 (V): CA 66.400 66.400 66.778 -0.378 RESID 27 (V): CB 31.700 31.700 31.169 0.531 RESID 27 (V): H 8.330 8.330 8.179 0.151 RESID 28 (L): N 117.500 117.500 118.779 -1.279 RESID 28 (L): HA 4.130 4.130 4.047 0.083 RESID 28 (L): C 180.500 180.500 179.872 0.628 RESID 28 (L): CA 58.200 58.200 57.808 0.392 RESID 28 (L): CB 41.800 41.800 41.357 0.443 RESID 28 (L): H 8.650 8.650 8.150 0.500 RESID 29 (T): N 118.000 118.000 115.532 2.468 RESID 29 (T): HA 3.960 3.960 3.978 -0.018 RESID 29 (T): C 176.500 176.500 176.787 -0.287 RESID 29 (T): CA 67.000 67.000 66.335 0.665 RESID 29 (T): CB 68.800 68.800 68.430 0.370 RESID 29 (T): H 8.450 8.450 7.781 0.669 RESID 30 (E): N 121.400 121.400 120.518 0.882 RESID 30 (E): HA 3.980 3.980 4.111 -0.131 RESID 30 (E): C 178.300 178.300 178.704 -0.404 RESID 30 (E): CA 58.900 58.900 58.566 0.334 RESID 30 (E): CB 29.500 29.500 29.166 0.334 RESID 30 (E): H 8.290 8.290 8.170 0.120 RESID 31 (A): N 119.000 119.000 119.265 -0.265 RESID 31 (A): HA 4.160 4.160 4.189 -0.029 RESID 31 (A): C 180.300 180.300 179.105 1.195 RESID 31 (A): CA 54.800 54.800 53.765 1.035 RESID 31 (A): CB 20.000 20.000 19.366 0.634 RESID 31 (A): H 7.850 7.850 7.687 0.163 RESID 32 (G): N 102.900 102.900 106.948 -4.048 RESID 32 (G): C 172.700 172.700 175.000 -2.300 RESID 32 (G): CA 46.600 46.600 45.700 0.900 RESID 32 (G): H 7.560 7.560 8.123 -0.563 RESID 33 (S): N 112.300 112.300 120.545 -8.245 RESID 33 (S): HA 4.920 4.920 4.618 0.302 RESID 33 (S): CA 56.600 56.600 57.002 -0.403 RESID 33 (S): CB 63.900 63.900 63.636 0.264 RESID 33 (S): H 7.440 7.440 7.783 -0.343 RESID 34 (P): HA 4.720 4.720 4.243 0.477 RESID 34 (P): C 176.700 176.700 176.242 0.458 RESID 34 (P): CA 63.500 63.500 63.506 -0.006 RESID 34 (P): CB 32.600 32.600 31.945 0.655 RESID 35 (V): N 125.100 125.100 122.738 2.362 RESID 35 (V): HA 4.310 4.310 4.392 -0.082 RESID 35 (V): C 175.300 175.300 175.376 -0.076 RESID 35 (V): CA 61.700 61.700 60.775 0.925 RESID 35 (V): CB 35.700 35.700 34.916 0.784 RESID 35 (V): H 9.670 9.670 8.869 0.801 RESID 36 (K): N 125.900 125.900 125.997 -0.097 RESID 36 (K): HA 4.830 4.830 4.400 0.430 RESID 36 (K): C 179.100 179.100 177.561 1.539 RESID 36 (K): CA 56.600 56.600 56.937 -0.337 RESID 36 (K): CB 33.400 33.400 33.072 0.328 RESID 36 (K): H 8.850 8.850 8.719 0.131 RESID 37 (L): N 124.400 124.400 125.527 -1.127 RESID 37 (L): HA 4.130 4.130 4.068 0.062 RESID 37 (L): C 177.900 177.900 177.938 -0.038 RESID 37 (L): CA 58.700 58.700 57.950 0.750 RESID 37 (L): CB 42.400 42.400 41.890 0.510 RESID 37 (L): H 9.150 9.150 8.813 0.337 RESID 38 (A): N 117.400 117.400 119.352 -1.952 RESID 38 (A): HA 4.040 4.040 3.870 0.170 RESID 38 (A): C 180.300 180.300 179.670 0.630 RESID 38 (A): CA 55.700 55.700 55.207 0.493 RESID 38 (A): CB 18.700 18.700 18.027 0.673 RESID 38 (A): H 8.850 8.850 8.486 0.364 RESID 39 (Q): N 117.200 117.200 118.070 -0.870 RESID 39 (Q): HA 4.260 4.260 4.173 0.087 RESID 39 (Q): C 178.200 178.200 178.090 0.110 RESID 39 (Q): CA 58.200 58.200 57.939 0.261 RESID 39 (Q): CB 28.200 28.200 28.805 -0.605 RESID 39 (Q): H 7.360 7.360 7.473 -0.113 RESID 40 (L): N 120.800 120.800 120.499 0.301 RESID 40 (L): HA 3.980 3.980 4.018 -0.038 RESID 40 (L): C 178.600 178.600 179.076 -0.476 RESID 40 (L): CA 58.900 58.900 57.790 1.110 RESID 40 (L): CB 42.200 42.200 41.529 0.671 RESID 40 (L): H 7.770 7.770 8.109 -0.339 RESID 41 (V): N 120.700 120.700 119.005 1.695 RESID 41 (V): HA 3.800 3.800 3.718 0.082 RESID 41 (V): C 178.800 178.800 178.130 0.670 RESID 41 (V): CA 66.100 66.100 66.774 -0.674 RESID 41 (V): CB 32.500 32.500 31.324 1.176 RESID 41 (V): H 8.600 8.600 7.814 0.786 RESID 42 (K): N 118.200 118.200 118.094 0.106 RESID 42 (K): HA 4.070 4.070 3.986 0.084 RESID 42 (K): C 179.400 179.400 178.550 0.850 RESID 42 (K): CA 59.300 59.300 59.079 0.221 RESID 42 (K): CB 33.000 33.000 31.845 1.155 RESID 42 (K): H 7.030 7.030 7.465 -0.435 RESID 43 (E): N 116.100 116.100 118.999 -2.899 RESID 43 (E): HA 4.270 4.270 4.147 0.123 RESID 43 (E): C 179.200 179.200 177.931 1.269 RESID 43 (E): CA 58.800 58.800 58.660 0.140 RESID 43 (E): CB 31.200 31.200 29.685 1.515 RESID 43 (E): H 8.530 8.530 7.864 0.666 RESID 44 (C): N 113.600 113.600 115.187 -1.587 RESID 44 (C): HA 4.270 4.270 4.380 -0.110 RESID 44 (C): C 173.500 173.500 174.404 -0.904 RESID 44 (C): CA 60.200 60.200 59.616 0.584 RESID 44 (C): CB 28.100 28.100 28.464 -0.364 RESID 44 (C): H 8.740 8.740 7.959 0.781 RESID 45 (Q): N 114.900 114.900 115.012 -0.112 RESID 45 (Q): HA 3.890 3.890 3.969 -0.079 RESID 45 (Q): C 173.500 173.500 174.819 -1.319 RESID 45 (Q): CA 56.500 56.500 57.185 -0.686 RESID 45 (Q): CB 26.300 26.300 25.509 0.791 RESID 45 (Q): H 7.630 7.630 7.677 -0.047 RESID 46 (A): N 120.400 120.400 121.383 -0.983 RESID 46 (A): HA 4.890 4.890 4.828 0.062 RESID 46 (A): CA 49.100 49.100 49.701 -0.601 RESID 46 (A): CB 21.900 21.900 20.429 1.471 RESID 46 (A): H 7.300 7.300 7.497 -0.197 RESID 47 (P): HA 4.560 4.560 4.451 0.109 RESID 47 (P): C 177.600 177.600 177.883 -0.283 RESID 47 (P): CA 61.900 61.900 62.765 -0.865 RESID 47 (P): CB 33.000 33.000 32.419 0.581 RESID 48 (K): N 121.800 121.800 126.551 -4.751 RESID 48 (K): HA 3.680 3.680 3.742 -0.062 RESID 48 (K): C 177.400 177.400 178.553 -1.153 RESID 48 (K): CA 61.000 61.000 60.505 0.494 RESID 48 (K): CB 32.900 32.900 32.543 0.357 RESID 48 (K): H 8.760 8.760 8.886 -0.126 RESID 49 (R): N 116.400 116.400 117.714 -1.314 RESID 49 (R): HA 4.140 4.140 4.031 0.109 RESID 49 (R): C 178.700 178.700 178.486 0.214 RESID 49 (R): CA 59.700 59.700 59.490 0.210 RESID 49 (R): CB 29.900 29.900 29.736 0.164 RESID 49 (R): H 8.730 8.730 8.447 0.283 RESID 50 (E): N 119.200 119.200 119.492 -0.292 RESID 50 (E): HA 4.060 4.060 4.090 -0.030 RESID 50 (E): C 178.800 178.800 178.907 -0.107 RESID 50 (E): CA 59.100 59.100 59.068 0.032 RESID 50 (E): CB 30.300 30.300 29.168 1.132 RESID 50 (E): H 7.080 7.080 7.630 -0.550 RESID 51 (L): N 118.900 118.900 119.324 -0.424 RESID 51 (L): HA 3.740 3.740 3.734 0.006 RESID 51 (L): C 178.400 178.400 178.850 -0.450 RESID 51 (L): CA 58.200 58.200 58.346 -0.146 RESID 51 (L): CB 42.300 42.300 41.367 0.933 RESID 51 (L): H 8.090 8.090 7.706 0.384 RESID 52 (N): N 116.000 116.000 116.481 -0.481 RESID 52 (N): HA 4.550 4.550 3.936 0.614 RESID 52 (N): C 177.600 177.600 177.430 0.170 RESID 52 (N): CA 56.000 56.000 56.151 -0.151 RESID 52 (N): CB 38.100 38.100 38.211 -0.111 RESID 52 (N): H 8.760 8.760 8.250 0.510 RESID 53 (Q): N 117.500 117.500 119.019 -1.519 RESID 53 (Q): HA 4.090 4.090 4.293 -0.203 RESID 53 (Q): C 179.000 179.000 178.520 0.480 RESID 53 (Q): CA 59.400 59.400 58.999 0.401 RESID 53 (Q): CB 28.500 28.500 28.815 -0.315 RESID 53 (Q): H 7.410 7.410 7.579 -0.169 RESID 54 (V): N 120.100 120.100 120.263 -0.163 RESID 54 (V): HA 3.660 3.660 3.622 0.038 RESID 54 (V): C 177.700 177.700 177.781 -0.081 RESID 54 (V): CA 66.500 66.500 66.585 -0.085 RESID 54 (V): CB 32.000 32.000 31.486 0.514 RESID 54 (V): H 7.440 7.440 7.464 -0.024 RESID 55 (L): N 122.100 122.100 119.862 2.238 RESID 55 (L): HA 3.410 3.410 3.535 -0.125 RESID 55 (L): C 178.800 178.800 178.476 0.324 RESID 55 (L): CA 58.400 58.400 57.693 0.707 RESID 55 (L): CB 40.400 40.400 40.480 -0.080 RESID 55 (L): H 8.810 8.810 8.081 0.729 RESID 56 (Y): N 115.000 115.000 116.642 -1.642 RESID 56 (Y): HA 4.150 4.150 4.299 -0.149 RESID 56 (Y): C 179.400 179.400 178.304 1.096 RESID 56 (Y): CA 63.500 63.500 61.730 1.770 RESID 56 (Y): CB 37.200 37.200 37.653 -0.453 RESID 56 (Y): H 8.290 8.290 7.210 1.080 RESID 57 (R): N 123.200 123.200 119.673 3.527 RESID 57 (R): HA 4.200 4.200 4.007 0.193 RESID 57 (R): C 178.600 178.600 178.342 0.258 RESID 57 (R): CA 60.200 60.200 59.518 0.682 RESID 57 (R): CB 28.900 28.900 30.084 -1.184 RESID 57 (R): H 7.400 7.400 7.492 -0.092 RESID 58 (M): N 119.100 119.100 118.103 0.997 RESID 58 (M): HA 4.000 4.000 4.144 -0.144 RESID 58 (M): C 178.700 178.700 177.724 0.976 RESID 58 (M): CA 59.600 59.600 59.176 0.424 RESID 58 (M): CB 35.400 35.400 32.487 2.913 RESID 58 (M): H 8.710 8.710 8.314 0.396 RESID 59 (K): N 123.100 123.100 120.627 2.473 RESID 59 (K): HA 4.460 4.460 4.378 0.082 RESID 59 (K): C 180.900 180.900 179.023 1.877 RESID 59 (K): CA 59.200 59.200 59.540 -0.340 RESID 59 (K): CB 33.400 33.400 32.533 0.867 RESID 59 (K): H 8.870 8.870 8.019 0.851 RESID 60 (K): N 123.700 123.700 118.489 5.211 RESID 60 (K): HA 4.230 4.230 4.189 0.041 RESID 60 (K): C 178.200 178.200 178.413 -0.213 RESID 60 (K): CA 59.400 59.400 58.699 0.701 RESID 60 (K): CB 32.000 32.000 32.529 -0.529 RESID 60 (K): H 7.690 7.690 7.454 0.236 RESID 61 (E): N 116.100 116.100 116.114 -0.014 RESID 61 (E): HA 4.220 4.220 4.297 -0.077 RESID 61 (E): C 175.100 175.100 176.220 -1.120 RESID 61 (E): CA 56.200 56.200 55.917 0.283 RESID 61 (E): CB 30.000 30.000 29.843 0.157 RESID 61 (E): H 7.560 7.560 7.717 -0.157 RESID 62 (L): N 114.000 114.000 115.895 -1.895 RESID 62 (L): HA 4.210 4.210 4.041 0.169 RESID 62 (L): C 176.500 176.500 176.692 -0.192 RESID 62 (L): CA 56.300 56.300 55.973 0.327 RESID 62 (L): CB 37.900 37.900 38.595 -0.695 RESID 62 (L): H 7.980 7.980 7.756 0.224 RESID 63 (K): N 115.300 115.300 116.050 -0.750 RESID 63 (K): HA 4.260 4.260 4.365 -0.105 RESID 63 (K): C 178.000 178.000 177.382 0.618 RESID 63 (K): CA 58.000 58.000 58.457 -0.457 RESID 63 (K): CB 36.200 36.200 33.519 2.681 RESID 63 (K): H 8.370 8.370 8.172 0.198 RESID 64 (V): N 107.100 107.100 113.452 -6.352 RESID 64 (V): HA 5.170 5.170 5.396 -0.226 RESID 64 (V): C 174.300 174.300 175.040 -0.740 RESID 64 (V): CA 58.400 58.400 59.169 -0.769 RESID 64 (V): CB 36.500 36.500 35.587 0.912 RESID 64 (V): H 7.050 7.050 7.420 -0.370 RESID 65 (S): N 114.600 114.600 115.098 -0.498 RESID 65 (S): HA 4.740 4.740 4.907 -0.167 RESID 65 (S): C 171.400 171.400 172.098 -0.698 RESID 65 (S): CA 57.500 57.500 57.053 0.447 RESID 65 (S): CB 66.300 66.300 66.581 -0.281 RESID 65 (S): H 9.120 9.120 8.707 0.413 RESID 66 (L): N 125.800 125.800 124.883 0.917 RESID 66 (L): HA 4.270 4.270 4.327 -0.057 RESID 66 (L): C 177.600 177.600 176.839 0.761 RESID 66 (L): CA 53.400 53.400 53.538 -0.138 RESID 66 (L): CB 43.200 43.200 42.222 0.978 RESID 66 (L): H 8.160 8.160 8.433 -0.273 RESID 67 (T): N 119.200 119.200 119.256 -0.056 RESID 67 (T): HA 4.080 4.080 4.348 -0.268 RESID 67 (T): C 174.700 174.700 175.134 -0.434 RESID 67 (T): CA 63.400 63.400 63.204 0.196 RESID 67 (T): CB 68.200 68.200 69.683 -1.483 RESID 67 (T): H 8.220 8.220 8.440 -0.220 RESID 68 (S): N 118.100 118.100 116.598 1.502 RESID 68 (S): HA 4.480 4.480 4.885 -0.405 RESID 68 (S): CA 57.600 57.600 55.788 1.812 RESID 68 (S): CB 62.000 62.000 63.811 -1.811 RESID 68 (S): H 8.060 8.060 7.515 0.545 RESID 69 (P): HA 4.090 4.090 4.206 -0.116 RESID 69 (P): C 177.700 177.700 176.098 1.602 RESID 69 (P): CA 66.100 66.100 64.216 1.884 RESID 69 (P): CB 30.900 30.900 31.336 -0.436 RESID 70 (A): N 126.100 126.100 123.830 2.270 RESID 70 (A): HA 4.080 4.080 3.981 0.099 RESID 70 (A): C 174.500 174.500 175.860 -1.360 RESID 70 (A): CA 53.100 53.100 53.178 -0.078 RESID 70 (A): CB 18.800 18.800 17.532 1.268 RESID 70 (A): H 8.920 8.920 8.388 0.532 RESID 71 (T): N 115.800 115.800 113.967 1.833 RESID 71 (T): HA 4.770 4.770 4.891 -0.121 RESID 71 (T): C 171.600 171.600 172.696 -1.096 RESID 71 (T): CA 63.400 63.400 61.912 1.488 RESID 71 (T): CB 70.000 70.000 70.622 -0.622 RESID 71 (T): H 7.740 7.740 7.759 -0.019 RESID 72 (W): N 126.400 126.400 127.427 -1.027 RESID 72 (W): HA 5.400 5.400 5.526 -0.126 RESID 72 (W): C 175.000 175.000 175.328 -0.328 RESID 72 (W): CA 56.200 56.200 55.930 0.270 RESID 72 (W): CB 33.500 33.500 32.870 0.630 RESID 72 (W): H 8.750 8.750 9.212 -0.462 RESID 73 (C): N 117.700 117.700 119.229 -1.529 RESID 73 (C): HA 5.040 5.040 4.888 0.152 RESID 73 (C): C 173.000 173.000 173.012 -0.012 RESID 73 (C): CA 56.300 56.300 56.318 -0.018 RESID 73 (C): CB 32.100 32.100 31.725 0.375 RESID 73 (C): H 9.440 9.440 9.323 0.117 RESID 74 (L): N 124.100 124.100 125.133 -1.033 RESID 74 (L): HA 4.220 4.220 4.428 -0.208 RESID 74 (L): C 177.200 177.200 177.264 -0.064 RESID 74 (L): CA 56.600 56.600 55.281 1.319 RESID 74 (L): CB 43.200 43.200 41.840 1.360 RESID 74 (L): H 8.380 8.380 8.721 -0.341 RESID 75 (G): N 112.300 112.300 115.095 -2.795 RESID 75 (G): C 173.100 173.100 174.378 -1.278 RESID 75 (G): CA 44.600 44.600 45.502 -0.902 RESID 75 (G): H 7.930 7.930 8.401 -0.471 RESID 76 (G): N 108.300 108.300 108.889 -0.589 RESID 76 (G): C 173.900 173.900 173.604 0.296 RESID 76 (G): CA 45.200 45.200 45.381 -0.181 RESID 76 (G): H 8.130 8.130 7.640 0.490 RESID 77 (T): N 113.400 113.400 120.246 -6.846 RESID 77 (T): HA 4.370 4.370 4.306 0.064 RESID 77 (T): C 173.800 173.800 174.932 -1.132 RESID 77 (T): CA 61.500 61.500 62.284 -0.784 RESID 77 (T): CB 70.400 70.400 68.515 1.885 RESID 77 (T): H 8.020 8.020 8.398 -0.378 RESID 78 (D): N 124.600 124.600 128.725 -4.125 RESID 78 (D): HA 4.870 4.870 4.680 0.190 RESID 78 (D): CA 52.800 52.800 52.607 0.193 RESID 78 (D): CB 40.900 40.900 39.823 1.077 RESID 78 (D): H 8.440 8.440 7.732 0.708 RESID 79 (P): HA 4.440 4.440 4.295 0.145 RESID 79 (P): C 176.100 176.100 175.956 0.144 RESID 79 (P): CA 63.400 63.400 64.429 -1.029 RESID 79 (P): CB 32.200 32.200 31.758 0.442 N HA C CA CB H RESID 11 (M): 1.083 -0.324 -0.445 0.512 0.888 -0.155 RESID 12 (A): 0.281 -0.069 -0.097 1.059 -0.164 0.206 RESID 13 (D): 0.422 0.351 ----- -1.625 0.569 -0.012 RESID 14 (P): ----- 0.126 1.159 0.890 -0.398 ----- RESID 15 (G): -0.239 ----- -0.301 1.134 ----- 0.556 RESID 16 (R): -2.532 0.182 -0.350 -0.444 0.114 -0.493 RESID 17 (E): -0.263 -0.022 -0.873 -0.372 0.347 -0.316 RESID 18 (G): 1.942 ----- -0.130 0.097 ----- -0.230 RESID 19 (H): -2.078 0.015 0.288 0.053 -0.699 0.183 RESID 20 (L): 0.125 0.045 -0.141 0.465 0.173 0.021 RESID 21 (E): -0.565 -0.050 -1.284 0.508 -0.202 0.423 RESID 22 (Q): -1.908 -0.070 0.420 0.532 -0.384 -0.400 RESID 23 (R): -0.225 0.096 -0.406 -0.099 0.139 0.402 RESID 24 (I): -0.372 -0.439 -0.439 0.760 0.900 1.001 RESID 25 (L): -1.701 -0.030 1.367 0.715 0.049 0.197 RESID 26 (Q): 3.582 0.057 -0.330 0.723 -0.696 0.586 RESID 27 (V): 0.502 0.025 1.262 -0.378 0.531 0.151 RESID 28 (L): -1.279 0.083 0.628 0.392 0.443 0.500 RESID 29 (T): 2.468 -0.018 -0.287 0.665 0.370 0.669 RESID 30 (E): 0.882 -0.131 -0.404 0.334 0.334 0.120 RESID 31 (A): -0.265 -0.029 1.195 1.035 0.634 0.163 RESID 32 (G): -4.048 ----- -2.300 0.900 ----- -0.563 RESID 33 (S): -8.245 0.302 ----- -0.403 0.264 -0.343 RESID 34 (P): ----- 0.477 0.458 -0.006 0.655 ----- RESID 35 (V): 2.362 -0.082 -0.076 0.925 0.784 0.801 RESID 36 (K): -0.097 0.430 1.539 -0.337 0.328 0.131 RESID 37 (L): -1.127 0.062 -0.038 0.750 0.510 0.337 RESID 38 (A): -1.952 0.170 0.630 0.493 0.673 0.364 RESID 39 (Q): -0.870 0.087 0.110 0.261 -0.605 -0.113 RESID 40 (L): 0.301 -0.038 -0.476 1.110 0.671 -0.339 RESID 41 (V): 1.695 0.082 0.670 -0.674 1.176 0.786 RESID 42 (K): 0.106 0.084 0.850 0.221 1.155 -0.435 RESID 43 (E): -2.899 0.123 1.269 0.140 1.515 0.666 RESID 44 (C): -1.587 -0.110 -0.904 0.584 -0.364 0.781 RESID 45 (Q): -0.112 -0.079 -1.319 -0.686 0.791 -0.047 RESID 46 (A): -0.983 0.062 ----- -0.601 1.471 -0.197 RESID 47 (P): ----- 0.109 -0.283 -0.865 0.581 ----- RESID 48 (K): -4.751 -0.062 -1.153 0.494 0.357 -0.126 RESID 49 (R): -1.314 0.109 0.214 0.210 0.164 0.283 RESID 50 (E): -0.292 -0.030 -0.107 0.032 1.132 -0.550 RESID 51 (L): -0.424 0.006 -0.450 -0.146 0.933 0.384 RESID 52 (N): -0.481 0.614 0.170 -0.151 -0.111 0.510 RESID 53 (Q): -1.519 -0.203 0.480 0.401 -0.315 -0.169 RESID 54 (V): -0.163 0.038 -0.081 -0.085 0.514 -0.024 RESID 55 (L): 2.238 -0.125 0.324 0.707 -0.080 0.729 RESID 56 (Y): -1.642 -0.149 1.096 1.770 -0.453 1.080 RESID 57 (R): 3.527 0.193 0.258 0.682 -1.184 -0.092 RESID 58 (M): 0.997 -0.144 0.976 0.424 2.913 0.396 RESID 59 (K): 2.473 0.082 1.877 -0.340 0.867 0.851 RESID 60 (K): 5.211 0.041 -0.213 0.701 -0.529 0.236 RESID 61 (E): -0.014 -0.077 -1.120 0.283 0.157 -0.157 RESID 62 (L): -1.895 0.169 -0.192 0.327 -0.695 0.224 RESID 63 (K): -0.750 -0.105 0.618 -0.457 2.681 0.198 RESID 64 (V): -6.352 -0.226 -0.740 -0.769 0.912 -0.370 RESID 65 (S): -0.498 -0.167 -0.698 0.447 -0.281 0.413 RESID 66 (L): 0.917 -0.057 0.761 -0.138 0.978 -0.273 RESID 67 (T): -0.056 -0.268 -0.434 0.196 -1.483 -0.220 RESID 68 (S): 1.502 -0.405 ----- 1.812 -1.811 0.545 RESID 69 (P): ----- -0.116 1.602 1.884 -0.436 ----- RESID 70 (A): 2.270 0.099 -1.360 -0.078 1.268 0.532 RESID 71 (T): 1.833 -0.121 -1.096 1.488 -0.622 -0.019 RESID 72 (W): -1.027 -0.126 -0.328 0.270 0.630 -0.462 RESID 73 (C): -1.529 0.152 -0.012 -0.018 0.375 0.117 RESID 74 (L): -1.033 -0.208 -0.064 1.319 1.360 -0.341 RESID 75 (G): -2.795 ----- -1.278 -0.902 ----- -0.471 RESID 76 (G): -0.589 ----- 0.296 -0.181 ----- 0.490 RESID 77 (T): -6.846 0.064 -1.132 -0.784 1.885 -0.378 RESID 78 (D): -4.125 0.190 ----- 0.193 1.077 0.708 RESID 79 (P): ----- 0.145 0.144 -1.029 0.442 ----- DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 64 Average Difference: 0.543 +/- 2.360 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 65 Average Difference: -0.008 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 65 Average Difference: 0.010 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 70 Average Difference: -0.267 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 65 Average Difference: -0.346 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 64 Average Difference: -0.148 +/- 0.427 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.520 0.140 RESID 10 (H): C 175.000 175.000 176.088 -1.088 RESID 10 (H): CA 56.300 56.300 55.929 0.370 RESID 10 (H): CB 30.200 30.200 29.698 0.502 RESID 11 (M): N 121.500 121.500 115.740 5.760 RESID 11 (M): HA 4.400 4.400 4.136 0.264 RESID 11 (M): C 175.500 175.500 174.900 0.600 RESID 11 (M): CA 55.600 55.600 55.720 -0.120 RESID 11 (M): CB 33.100 33.100 29.735 3.365 RESID 11 (M): H 8.220 8.220 8.628 -0.408 RESID 12 (A): N 125.100 125.100 123.699 1.401 RESID 12 (A): HA 4.280 4.280 4.035 0.245 RESID 12 (A): C 177.000 177.000 177.351 -0.351 RESID 12 (A): CA 52.400 52.400 52.059 0.342 RESID 12 (A): CB 19.400 19.400 18.480 0.920 RESID 12 (A): H 8.320 8.320 8.228 0.092 RESID 13 (D): N 120.770 120.770 125.421 -4.651 RESID 13 (D): HA 4.860 4.860 4.641 0.219 RESID 13 (D): CA 52.100 52.100 52.151 -0.051 RESID 13 (D): CB 41.600 41.600 41.791 -0.191 RESID 13 (D): H 8.310 8.310 7.956 0.354 RESID 14 (P): HA 4.410 4.410 4.170 0.240 RESID 14 (P): C 178.000 178.000 176.016 1.984 RESID 14 (P): CA 64.000 64.000 62.615 1.385 RESID 14 (P): CB 32.100 32.100 32.194 -0.094 RESID 15 (G): N 108.300 108.300 109.123 -0.823 RESID 15 (G): C 174.900 174.900 174.574 0.326 RESID 15 (G): CA 45.500 45.500 44.646 0.854 RESID 15 (G): H 8.520 8.520 7.984 0.536 RESID 16 (R): N 121.700 121.700 125.027 -3.327 RESID 16 (R): HA 4.210 4.210 3.902 0.308 RESID 16 (R): C 177.600 177.600 178.122 -0.522 RESID 16 (R): CA 58.000 58.000 60.134 -2.134 RESID 16 (R): CB 30.600 30.600 30.180 0.420 RESID 16 (R): H 8.050 8.050 8.838 -0.788 RESID 17 (E): N 119.900 119.900 119.372 0.528 RESID 17 (E): HA 4.040 4.040 4.036 0.004 RESID 17 (E): C 178.100 178.100 179.259 -1.159 RESID 17 (E): CA 59.400 59.400 59.444 -0.044 RESID 17 (E): CB 29.500 29.500 28.952 0.548 RESID 17 (E): H 8.660 8.660 8.956 -0.296 RESID 18 (G): N 108.200 108.200 107.448 0.752 RESID 18 (G): C 175.900 175.900 176.440 -0.540 RESID 18 (G): CA 46.500 46.500 46.943 -0.443 RESID 18 (G): H 8.300 8.300 8.407 -0.107 RESID 19 (H): N 120.600 120.600 121.693 -1.093 RESID 19 (H): HA 4.490 4.490 4.321 0.169 RESID 19 (H): C 177.400 177.400 177.696 -0.296 RESID 19 (H): CA 58.600 58.600 60.212 -1.611 RESID 19 (H): CB 29.800 29.800 29.958 -0.158 RESID 19 (H): H 8.100 8.100 8.105 -0.005 RESID 20 (L): N 121.100 121.100 121.254 -0.154 RESID 20 (L): HA 4.020 4.020 4.008 0.012 RESID 20 (L): C 178.100 178.100 178.021 0.079 RESID 20 (L): CA 58.200 58.200 57.845 0.355 RESID 20 (L): CB 41.500 41.500 41.257 0.243 RESID 20 (L): H 8.350 8.350 8.136 0.214 RESID 21 (E): N 119.400 119.400 120.273 -0.873 RESID 21 (E): HA 3.790 3.790 3.825 -0.035 RESID 21 (E): C 177.600 177.600 178.796 -1.196 RESID 21 (E): CA 60.200 60.200 59.611 0.589 RESID 21 (E): CB 29.300 29.300 29.435 -0.135 RESID 21 (E): H 8.580 8.580 8.052 0.528 RESID 22 (Q): N 115.600 115.600 117.826 -2.226 RESID 22 (Q): HA 3.940 3.940 3.966 -0.026 RESID 22 (Q): C 178.900 178.900 178.523 0.377 RESID 22 (Q): CA 59.100 59.100 58.973 0.127 RESID 22 (Q): CB 28.300 28.300 28.197 0.103 RESID 22 (Q): H 7.610 7.610 8.209 -0.599 RESID 23 (R): N 120.800 120.800 120.714 0.086 RESID 23 (R): HA 4.120 4.120 4.123 -0.003 RESID 23 (R): C 178.000 178.000 178.633 -0.633 RESID 23 (R): CA 58.300 58.300 58.294 0.006 RESID 23 (R): CB 29.400 29.400 29.404 -0.004 RESID 23 (R): H 8.000 8.000 7.736 0.264 RESID 24 (I): N 120.000 120.000 120.966 -0.966 RESID 24 (I): HA 3.240 3.240 3.665 -0.425 RESID 24 (I): C 177.800 177.800 178.194 -0.394 RESID 24 (I): CA 66.100 66.100 65.474 0.626 RESID 24 (I): CB 38.700 38.700 37.861 0.839 RESID 24 (I): H 8.740 8.740 8.026 0.714 RESID 25 (L): N 117.100 117.100 118.586 -1.486 RESID 25 (L): HA 3.830 3.830 3.860 -0.030 RESID 25 (L): C 180.300 180.300 179.178 1.122 RESID 25 (L): CA 58.500 58.500 57.777 0.723 RESID 25 (L): CB 41.300 41.300 41.158 0.142 RESID 25 (L): H 8.090 8.090 8.091 -0.001 RESID 26 (Q): N 122.700 122.700 119.674 3.026 RESID 26 (Q): HA 4.030 4.030 3.921 0.109 RESID 26 (Q): C 178.100 178.100 178.291 -0.191 RESID 26 (Q): CA 59.800 59.800 59.305 0.495 RESID 26 (Q): CB 28.100 28.100 28.795 -0.695 RESID 26 (Q): H 8.230 8.230 7.868 0.362 RESID 27 (V): N 120.700 120.700 119.612 1.088 RESID 27 (V): HA 3.680 3.680 3.737 -0.057 RESID 27 (V): C 179.600 179.600 178.685 0.915 RESID 27 (V): CA 66.400 66.400 66.419 -0.019 RESID 27 (V): CB 31.700 31.700 31.173 0.527 RESID 27 (V): H 8.330 8.330 7.960 0.370 RESID 28 (L): N 117.500 117.500 119.427 -1.927 RESID 28 (L): HA 4.130 4.130 4.125 0.005 RESID 28 (L): C 180.500 180.500 180.029 0.471 RESID 28 (L): CA 58.200 58.200 57.620 0.580 RESID 28 (L): CB 41.800 41.800 41.560 0.240 RESID 28 (L): H 8.650 8.650 8.208 0.442 RESID 29 (T): N 118.000 118.000 115.611 2.389 RESID 29 (T): HA 3.960 3.960 3.996 -0.036 RESID 29 (T): C 176.500 176.500 176.477 0.023 RESID 29 (T): CA 67.000 67.000 66.506 0.494 RESID 29 (T): CB 68.800 68.800 68.653 0.146 RESID 29 (T): H 8.450 8.450 8.108 0.342 RESID 30 (E): N 121.400 121.400 120.087 1.313 RESID 30 (E): HA 3.980 3.980 4.154 -0.174 RESID 30 (E): C 178.300 178.300 178.279 0.021 RESID 30 (E): CA 58.900 58.900 58.114 0.787 RESID 30 (E): CB 29.500 29.500 29.646 -0.146 RESID 30 (E): H 8.290 8.290 7.848 0.442 RESID 31 (A): N 119.000 119.000 120.734 -1.734 RESID 31 (A): HA 4.160 4.160 4.281 -0.121 RESID 31 (A): C 180.300 180.300 178.498 1.802 RESID 31 (A): CA 54.800 54.800 52.671 2.129 RESID 31 (A): CB 20.000 20.000 19.291 0.709 RESID 31 (A): H 7.850 7.850 7.942 -0.092 RESID 32 (G): N 102.900 102.900 106.526 -3.626 RESID 32 (G): C 172.700 172.700 174.430 -1.730 RESID 32 (G): CA 46.600 46.600 45.470 1.130 RESID 32 (G): H 7.560 7.560 7.881 -0.321 RESID 33 (S): N 112.300 112.300 115.321 -3.021 RESID 33 (S): HA 4.920 4.920 4.829 0.091 RESID 33 (S): CA 56.600 56.600 56.321 0.279 RESID 33 (S): CB 63.900 63.900 64.754 -0.854 RESID 33 (S): H 7.440 7.440 7.549 -0.109 RESID 34 (P): HA 4.720 4.720 4.560 0.160 RESID 34 (P): C 176.700 176.700 176.214 0.486 RESID 34 (P): CA 63.500 63.500 63.341 0.159 RESID 34 (P): CB 32.600 32.600 31.747 0.852 RESID 35 (V): N 125.100 125.100 124.299 0.801 RESID 35 (V): HA 4.310 4.310 4.309 0.001 RESID 35 (V): C 175.300 175.300 175.807 -0.507 RESID 35 (V): CA 61.700 61.700 60.719 0.981 RESID 35 (V): CB 35.700 35.700 34.558 1.142 RESID 35 (V): H 9.670 9.670 8.648 1.022 RESID 36 (K): N 125.900 125.900 125.750 0.150 RESID 36 (K): HA 4.830 4.830 4.366 0.464 RESID 36 (K): C 179.100 179.100 177.423 1.677 RESID 36 (K): CA 56.600 56.600 57.359 -0.760 RESID 36 (K): CB 33.400 33.400 33.016 0.384 RESID 36 (K): H 8.850 8.850 8.280 0.570 RESID 37 (L): N 124.400 124.400 125.069 -0.669 RESID 37 (L): HA 4.130 4.130 4.109 0.021 RESID 37 (L): C 177.900 177.900 177.974 -0.074 RESID 37 (L): CA 58.700 58.700 58.104 0.596 RESID 37 (L): CB 42.400 42.400 41.944 0.456 RESID 37 (L): H 9.150 9.150 8.560 0.590 RESID 38 (A): N 117.400 117.400 120.722 -3.322 RESID 38 (A): HA 4.040 4.040 3.831 0.209 RESID 38 (A): C 180.300 180.300 179.642 0.658 RESID 38 (A): CA 55.700 55.700 55.019 0.681 RESID 38 (A): CB 18.700 18.700 17.768 0.932 RESID 38 (A): H 8.850 8.850 8.520 0.330 RESID 39 (Q): N 117.200 117.200 117.769 -0.569 RESID 39 (Q): HA 4.260 4.260 4.117 0.143 RESID 39 (Q): C 178.200 178.200 177.969 0.231 RESID 39 (Q): CA 58.200 58.200 58.382 -0.181 RESID 39 (Q): CB 28.200 28.200 28.614 -0.414 RESID 39 (Q): H 7.360 7.360 8.008 -0.648 RESID 40 (L): N 120.800 120.800 120.378 0.422 RESID 40 (L): HA 3.980 3.980 4.042 -0.062 RESID 40 (L): C 178.600 178.600 179.207 -0.607 RESID 40 (L): CA 58.900 58.900 57.747 1.153 RESID 40 (L): CB 42.200 42.200 41.632 0.568 RESID 40 (L): H 7.770 7.770 8.103 -0.333 RESID 41 (V): N 120.700 120.700 119.303 1.397 RESID 41 (V): HA 3.800 3.800 3.802 -0.002 RESID 41 (V): C 178.800 178.800 178.078 0.722 RESID 41 (V): CA 66.100 66.100 66.963 -0.863 RESID 41 (V): CB 32.500 32.500 31.329 1.171 RESID 41 (V): H 8.600 8.600 7.895 0.705 RESID 42 (K): N 118.200 118.200 117.917 0.283 RESID 42 (K): HA 4.070 4.070 4.071 -0.001 RESID 42 (K): C 179.400 179.400 179.116 0.284 RESID 42 (K): CA 59.300 59.300 58.803 0.497 RESID 42 (K): CB 33.000 33.000 31.871 1.129 RESID 42 (K): H 7.030 7.030 7.513 -0.483 RESID 43 (E): N 116.100 116.100 120.592 -4.492 RESID 43 (E): HA 4.270 4.270 4.129 0.141 RESID 43 (E): C 179.200 179.200 178.694 0.506 RESID 43 (E): CA 58.800 58.800 58.877 -0.077 RESID 43 (E): CB 31.200 31.200 29.380 1.820 RESID 43 (E): H 8.530 8.530 8.054 0.476 RESID 44 (C): N 113.600 113.600 114.845 -1.245 RESID 44 (C): HA 4.270 4.270 4.289 -0.019 RESID 44 (C): C 173.500 173.500 174.293 -0.793 RESID 44 (C): CA 60.200 60.200 60.558 -0.358 RESID 44 (C): CB 28.100 28.100 27.437 0.663 RESID 44 (C): H 8.740 8.740 7.945 0.795 RESID 45 (Q): N 114.900 114.900 113.967 0.933 RESID 45 (Q): HA 3.890 3.890 3.956 -0.066 RESID 45 (Q): C 173.500 173.500 174.929 -1.429 RESID 45 (Q): CA 56.500 56.500 56.913 -0.413 RESID 45 (Q): CB 26.300 26.300 26.410 -0.110 RESID 45 (Q): H 7.630 7.630 7.466 0.164 RESID 46 (A): N 120.400 120.400 121.150 -0.750 RESID 46 (A): HA 4.890 4.890 4.869 0.021 RESID 46 (A): CA 49.100 49.100 49.583 -0.483 RESID 46 (A): CB 21.900 21.900 20.561 1.339 RESID 46 (A): H 7.300 7.300 7.557 -0.257 RESID 47 (P): HA 4.560 4.560 4.518 0.042 RESID 47 (P): C 177.600 177.600 177.870 -0.270 RESID 47 (P): CA 61.900 61.900 62.665 -0.765 RESID 47 (P): CB 33.000 33.000 32.578 0.422 RESID 48 (K): N 121.800 121.800 126.192 -4.392 RESID 48 (K): HA 3.680 3.680 3.771 -0.091 RESID 48 (K): C 177.400 177.400 178.568 -1.168 RESID 48 (K): CA 61.000 61.000 60.334 0.666 RESID 48 (K): CB 32.900 32.900 32.540 0.360 RESID 48 (K): H 8.760 8.760 8.894 -0.134 RESID 49 (R): N 116.400 116.400 118.111 -1.711 RESID 49 (R): HA 4.140 4.140 4.009 0.131 RESID 49 (R): C 178.700 178.700 178.481 0.219 RESID 49 (R): CA 59.700 59.700 59.693 0.007 RESID 49 (R): CB 29.900 29.900 29.805 0.094 RESID 49 (R): H 8.730 8.730 8.471 0.259 RESID 50 (E): N 119.200 119.200 118.858 0.342 RESID 50 (E): HA 4.060 4.060 4.129 -0.069 RESID 50 (E): C 178.800 178.800 179.205 -0.405 RESID 50 (E): CA 59.100 59.100 59.304 -0.204 RESID 50 (E): CB 30.300 30.300 29.191 1.109 RESID 50 (E): H 7.080 7.080 7.746 -0.666 RESID 51 (L): N 118.900 118.900 120.182 -1.282 RESID 51 (L): HA 3.740 3.740 3.707 0.033 RESID 51 (L): C 178.400 178.400 178.457 -0.057 RESID 51 (L): CA 58.200 58.200 58.581 -0.381 RESID 51 (L): CB 42.300 42.300 41.311 0.989 RESID 51 (L): H 8.090 8.090 8.006 0.084 RESID 52 (N): N 116.000 116.000 116.519 -0.519 RESID 52 (N): HA 4.550 4.550 4.073 0.477 RESID 52 (N): C 177.600 177.600 177.515 0.085 RESID 52 (N): CA 56.000 56.000 56.730 -0.730 RESID 52 (N): CB 38.100 38.100 38.531 -0.431 RESID 52 (N): H 8.760 8.760 8.135 0.625 RESID 53 (Q): N 117.500 117.500 119.382 -1.882 RESID 53 (Q): HA 4.090 4.090 4.177 -0.087 RESID 53 (Q): C 179.000 179.000 178.762 0.238 RESID 53 (Q): CA 59.400 59.400 59.051 0.349 RESID 53 (Q): CB 28.500 28.500 28.871 -0.371 RESID 53 (Q): H 7.410 7.410 7.766 -0.356 RESID 54 (V): N 120.100 120.100 119.917 0.183 RESID 54 (V): HA 3.660 3.660 3.650 0.010 RESID 54 (V): C 177.700 177.700 177.950 -0.250 RESID 54 (V): CA 66.500 66.500 66.514 -0.014 RESID 54 (V): CB 32.000 32.000 31.570 0.430 RESID 54 (V): H 7.440 7.440 7.642 -0.202 RESID 55 (L): N 122.100 122.100 120.644 1.456 RESID 55 (L): HA 3.410 3.410 3.562 -0.152 RESID 55 (L): C 178.800 178.800 178.963 -0.163 RESID 55 (L): CA 58.400 58.400 57.690 0.710 RESID 55 (L): CB 40.400 40.400 40.691 -0.291 RESID 55 (L): H 8.810 8.810 8.182 0.628 RESID 56 (Y): N 115.000 115.000 115.506 -0.506 RESID 56 (Y): HA 4.150 4.150 4.395 -0.245 RESID 56 (Y): C 179.400 179.400 178.230 1.170 RESID 56 (Y): CA 63.500 63.500 61.331 2.169 RESID 56 (Y): CB 37.200 37.200 37.709 -0.509 RESID 56 (Y): H 8.290 8.290 7.653 0.637 RESID 57 (R): N 123.200 123.200 120.563 2.637 RESID 57 (R): HA 4.200 4.200 4.027 0.173 RESID 57 (R): C 178.600 178.600 178.163 0.437 RESID 57 (R): CA 60.200 60.200 59.413 0.787 RESID 57 (R): CB 28.900 28.900 30.216 -1.316 RESID 57 (R): H 7.400 7.400 7.628 -0.229 RESID 58 (M): N 119.100 119.100 118.696 0.404 RESID 58 (M): HA 4.000 4.000 4.046 -0.046 RESID 58 (M): C 178.700 178.700 177.956 0.744 RESID 58 (M): CA 59.600 59.600 59.425 0.175 RESID 58 (M): CB 35.400 35.400 32.483 2.917 RESID 58 (M): H 8.710 8.710 8.296 0.414 RESID 59 (K): N 123.100 123.100 119.833 3.267 RESID 59 (K): HA 4.460 4.460 4.259 0.201 RESID 59 (K): C 180.900 180.900 178.998 1.902 RESID 59 (K): CA 59.200 59.200 59.558 -0.358 RESID 59 (K): CB 33.400 33.400 32.620 0.780 RESID 59 (K): H 8.870 8.870 8.290 0.580 RESID 60 (K): N 123.700 123.700 118.074 5.626 RESID 60 (K): HA 4.230 4.230 4.200 0.030 RESID 60 (K): C 178.200 178.200 178.562 -0.362 RESID 60 (K): CA 59.400 59.400 58.678 0.722 RESID 60 (K): CB 32.000 32.000 32.569 -0.569 RESID 60 (K): H 7.690 7.690 7.447 0.243 RESID 61 (E): N 116.100 116.100 116.664 -0.564 RESID 61 (E): HA 4.220 4.220 4.338 -0.118 RESID 61 (E): C 175.100 175.100 176.504 -1.404 RESID 61 (E): CA 56.200 56.200 55.963 0.237 RESID 61 (E): CB 30.000 30.000 30.114 -0.114 RESID 61 (E): H 7.560 7.560 7.830 -0.270 RESID 62 (L): N 114.000 114.000 115.450 -1.450 RESID 62 (L): HA 4.210 4.210 4.073 0.137 RESID 62 (L): C 176.500 176.500 177.120 -0.620 RESID 62 (L): CA 56.300 56.300 55.789 0.511 RESID 62 (L): CB 37.900 37.900 38.845 -0.945 RESID 62 (L): H 7.980 7.980 7.703 0.277 RESID 63 (K): N 115.300 115.300 117.476 -2.176 RESID 63 (K): HA 4.260 4.260 4.335 -0.075 RESID 63 (K): C 178.000 178.000 177.541 0.459 RESID 63 (K): CA 58.000 58.000 58.995 -0.995 RESID 63 (K): CB 36.200 36.200 33.327 2.873 RESID 63 (K): H 8.370 8.370 8.207 0.163 RESID 64 (V): N 107.100 107.100 112.367 -5.267 RESID 64 (V): HA 5.170 5.170 4.892 0.278 RESID 64 (V): C 174.300 174.300 174.722 -0.422 RESID 64 (V): CA 58.400 58.400 59.542 -1.142 RESID 64 (V): CB 36.500 36.500 36.198 0.302 RESID 64 (V): H 7.050 7.050 7.469 -0.419 RESID 65 (S): N 114.600 114.600 113.554 1.046 RESID 65 (S): HA 4.740 4.740 4.824 -0.084 RESID 65 (S): C 171.400 171.400 172.039 -0.639 RESID 65 (S): CA 57.500 57.500 57.121 0.379 RESID 65 (S): CB 66.300 66.300 65.903 0.397 RESID 65 (S): H 9.120 9.120 8.913 0.207 RESID 66 (L): N 125.800 125.800 125.335 0.465 RESID 66 (L): HA 4.270 4.270 4.361 -0.090 RESID 66 (L): C 177.600 177.600 176.446 1.154 RESID 66 (L): CA 53.400 53.400 54.186 -0.786 RESID 66 (L): CB 43.200 43.200 42.993 0.207 RESID 66 (L): H 8.160 8.160 8.660 -0.500 RESID 67 (T): N 119.200 119.200 118.263 0.937 RESID 67 (T): HA 4.080 4.080 4.411 -0.331 RESID 67 (T): C 174.700 174.700 175.230 -0.530 RESID 67 (T): CA 63.400 63.400 62.378 1.022 RESID 67 (T): CB 68.200 68.200 69.799 -1.599 RESID 67 (T): H 8.220 8.220 8.151 0.069 RESID 68 (S): N 118.100 118.100 116.377 1.723 RESID 68 (S): HA 4.480 4.480 4.941 -0.461 RESID 68 (S): CA 57.600 57.600 55.118 2.482 RESID 68 (S): CB 62.000 62.000 64.561 -2.561 RESID 68 (S): H 8.060 8.060 7.481 0.579 RESID 69 (P): HA 4.090 4.090 4.047 0.043 RESID 69 (P): C 177.700 177.700 175.994 1.706 RESID 69 (P): CA 66.100 66.100 65.675 0.425 RESID 69 (P): CB 30.900 30.900 31.767 -0.867 RESID 70 (A): N 126.100 126.100 118.723 7.377 RESID 70 (A): HA 4.080 4.080 4.434 -0.354 RESID 70 (A): C 174.500 174.500 175.667 -1.167 RESID 70 (A): CA 53.100 53.100 51.199 1.901 RESID 70 (A): CB 18.800 18.800 19.485 -0.685 RESID 70 (A): H 8.920 8.920 8.259 0.661 RESID 71 (T): N 115.800 115.800 116.720 -0.920 RESID 71 (T): HA 4.770 4.770 4.751 0.019 RESID 71 (T): C 171.600 171.600 172.607 -1.007 RESID 71 (T): CA 63.400 63.400 62.665 0.735 RESID 71 (T): CB 70.000 70.000 70.470 -0.470 RESID 71 (T): H 7.740 7.740 7.859 -0.119 RESID 72 (W): N 126.400 126.400 127.812 -1.412 RESID 72 (W): HA 5.400 5.400 5.265 0.135 RESID 72 (W): C 175.000 175.000 175.250 -0.250 RESID 72 (W): CA 56.200 56.200 56.437 -0.237 RESID 72 (W): CB 33.500 33.500 32.834 0.666 RESID 72 (W): H 8.750 8.750 8.915 -0.165 RESID 73 (C): N 117.700 117.700 116.499 1.201 RESID 73 (C): HA 5.040 5.040 4.877 0.163 RESID 73 (C): C 173.000 173.000 172.972 0.028 RESID 73 (C): CA 56.300 56.300 56.210 0.090 RESID 73 (C): CB 32.100 32.100 30.803 1.296 RESID 73 (C): H 9.440 9.440 9.180 0.260 RESID 74 (L): N 124.100 124.100 125.727 -1.627 RESID 74 (L): HA 4.220 4.220 4.374 -0.154 RESID 74 (L): C 177.200 177.200 176.459 0.741 RESID 74 (L): CA 56.600 56.600 55.913 0.687 RESID 74 (L): CB 43.200 43.200 42.528 0.672 RESID 74 (L): H 8.380 8.380 8.644 -0.264 RESID 75 (G): N 112.300 112.300 114.602 -2.302 RESID 75 (G): C 173.100 173.100 174.080 -0.980 RESID 75 (G): CA 44.600 44.600 45.305 -0.705 RESID 75 (G): H 7.930 7.930 8.350 -0.420 RESID 76 (G): N 108.300 108.300 109.957 -1.657 RESID 76 (G): C 173.900 173.900 173.228 0.672 RESID 76 (G): CA 45.200 45.200 44.883 0.317 RESID 76 (G): H 8.130 8.130 7.812 0.318 RESID 77 (T): N 113.400 113.400 116.754 -3.354 RESID 77 (T): HA 4.370 4.370 4.518 -0.148 RESID 77 (T): C 173.800 173.800 173.396 0.404 RESID 77 (T): CA 61.500 61.500 60.471 1.029 RESID 77 (T): CB 70.400 70.400 69.665 0.736 RESID 77 (T): H 8.020 8.020 8.316 -0.296 RESID 78 (D): N 124.600 124.600 120.052 4.548 RESID 78 (D): HA 4.870 4.870 4.889 -0.019 RESID 78 (D): CA 52.800 52.800 52.318 0.482 RESID 78 (D): CB 40.900 40.900 40.268 0.632 RESID 78 (D): H 8.440 8.440 8.665 -0.225 RESID 79 (P): HA 4.440 4.440 4.729 -0.289 RESID 79 (P): C 176.100 176.100 176.765 -0.665 RESID 79 (P): CA 63.400 63.400 62.707 0.693 RESID 79 (P): CB 32.200 32.200 32.342 -0.141 N HA C CA CB H RESID 11 (M): 5.760 0.264 0.600 -0.120 3.365 -0.408 RESID 12 (A): 1.401 0.245 -0.351 0.342 0.920 0.092 RESID 13 (D): -4.651 0.219 ----- -0.051 -0.191 0.354 RESID 14 (P): ----- 0.240 1.984 1.385 -0.094 ----- RESID 15 (G): -0.823 ----- 0.326 0.854 ----- 0.536 RESID 16 (R): -3.327 0.308 -0.522 -2.134 0.420 -0.788 RESID 17 (E): 0.528 0.004 -1.159 -0.044 0.548 -0.296 RESID 18 (G): 0.752 ----- -0.540 -0.443 ----- -0.107 RESID 19 (H): -1.093 0.169 -0.296 -1.611 -0.158 -0.005 RESID 20 (L): -0.154 0.012 0.079 0.355 0.243 0.214 RESID 21 (E): -0.873 -0.035 -1.196 0.589 -0.135 0.528 RESID 22 (Q): -2.226 -0.026 0.377 0.127 0.103 -0.599 RESID 23 (R): 0.086 -0.003 -0.633 0.006 -0.004 0.264 RESID 24 (I): -0.966 -0.425 -0.394 0.626 0.839 0.714 RESID 25 (L): -1.486 -0.030 1.122 0.723 0.142 -0.001 RESID 26 (Q): 3.026 0.109 -0.191 0.495 -0.695 0.362 RESID 27 (V): 1.088 -0.057 0.915 -0.019 0.527 0.370 RESID 28 (L): -1.927 0.005 0.471 0.580 0.240 0.442 RESID 29 (T): 2.389 -0.036 0.023 0.494 0.146 0.342 RESID 30 (E): 1.313 -0.174 0.021 0.787 -0.146 0.442 RESID 31 (A): -1.734 -0.121 1.802 2.129 0.709 -0.092 RESID 32 (G): -3.626 ----- -1.730 1.130 ----- -0.321 RESID 33 (S): -3.021 0.091 ----- 0.279 -0.854 -0.109 RESID 34 (P): ----- 0.160 0.486 0.159 0.852 ----- RESID 35 (V): 0.801 0.001 -0.507 0.981 1.142 1.022 RESID 36 (K): 0.150 0.464 1.677 -0.760 0.384 0.570 RESID 37 (L): -0.669 0.021 -0.074 0.596 0.456 0.590 RESID 38 (A): -3.322 0.209 0.658 0.681 0.932 0.330 RESID 39 (Q): -0.569 0.143 0.231 -0.181 -0.414 -0.648 RESID 40 (L): 0.422 -0.062 -0.607 1.153 0.568 -0.333 RESID 41 (V): 1.397 -0.002 0.722 -0.863 1.171 0.705 RESID 42 (K): 0.283 -0.001 0.284 0.497 1.129 -0.483 RESID 43 (E): -4.492 0.141 0.506 -0.077 1.820 0.476 RESID 44 (C): -1.245 -0.019 -0.793 -0.358 0.663 0.795 RESID 45 (Q): 0.933 -0.066 -1.429 -0.413 -0.110 0.164 RESID 46 (A): -0.750 0.021 ----- -0.483 1.339 -0.257 RESID 47 (P): ----- 0.042 -0.270 -0.765 0.422 ----- RESID 48 (K): -4.392 -0.091 -1.168 0.666 0.360 -0.134 RESID 49 (R): -1.711 0.131 0.219 0.007 0.094 0.259 RESID 50 (E): 0.342 -0.069 -0.405 -0.204 1.109 -0.666 RESID 51 (L): -1.282 0.033 -0.057 -0.381 0.989 0.084 RESID 52 (N): -0.519 0.477 0.085 -0.730 -0.431 0.625 RESID 53 (Q): -1.882 -0.087 0.238 0.349 -0.371 -0.356 RESID 54 (V): 0.183 0.010 -0.250 -0.014 0.430 -0.202 RESID 55 (L): 1.456 -0.152 -0.163 0.710 -0.291 0.628 RESID 56 (Y): -0.506 -0.245 1.170 2.169 -0.509 0.637 RESID 57 (R): 2.637 0.173 0.437 0.787 -1.316 -0.229 RESID 58 (M): 0.404 -0.046 0.744 0.175 2.917 0.414 RESID 59 (K): 3.267 0.201 1.902 -0.358 0.780 0.580 RESID 60 (K): 5.626 0.030 -0.362 0.722 -0.569 0.243 RESID 61 (E): -0.564 -0.118 -1.404 0.237 -0.114 -0.270 RESID 62 (L): -1.450 0.137 -0.620 0.511 -0.945 0.277 RESID 63 (K): -2.176 -0.075 0.459 -0.995 2.873 0.163 RESID 64 (V): -5.267 0.278 -0.422 -1.142 0.302 -0.419 RESID 65 (S): 1.046 -0.084 -0.639 0.379 0.397 0.207 RESID 66 (L): 0.465 -0.090 1.154 -0.786 0.207 -0.500 RESID 67 (T): 0.937 -0.331 -0.530 1.022 -1.599 0.069 RESID 68 (S): 1.723 -0.461 ----- 2.482 -2.561 0.579 RESID 69 (P): ----- 0.043 1.706 0.425 -0.867 ----- RESID 70 (A): 7.377 -0.354 -1.167 1.901 -0.685 0.661 RESID 71 (T): -0.920 0.019 -1.007 0.735 -0.470 -0.119 RESID 72 (W): -1.412 0.135 -0.250 -0.237 0.666 -0.165 RESID 73 (C): 1.201 0.163 0.028 0.090 1.296 0.260 RESID 74 (L): -1.627 -0.154 0.741 0.687 0.672 -0.264 RESID 75 (G): -2.302 ----- -0.980 -0.705 ----- -0.420 RESID 76 (G): -1.657 ----- 0.672 0.317 ----- 0.318 RESID 77 (T): -3.354 -0.148 0.404 1.029 0.736 -0.296 RESID 78 (D): 4.548 -0.019 ----- 0.482 0.632 -0.225 RESID 79 (P): ----- -0.289 -0.665 0.693 -0.141 ----- DATA CS_STAT_INFO N RMS: 2.453 ppm Count: 64 Average Difference: 0.257 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 65 Average Difference: -0.015 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 65 Average Difference: -0.006 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 70 Average Difference: -0.258 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 65 Average Difference: -0.313 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 64 Average Difference: -0.103 +/- 0.425 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.377 0.283 RESID 10 (H): C 175.000 175.000 174.016 0.984 RESID 10 (H): CA 56.300 56.300 56.623 -0.323 RESID 10 (H): CB 30.200 30.200 28.998 1.202 RESID 11 (M): N 121.500 121.500 120.653 0.847 RESID 11 (M): HA 4.400 4.400 4.352 0.048 RESID 11 (M): C 175.500 175.500 175.009 0.491 RESID 11 (M): CA 55.600 55.600 56.352 -0.752 RESID 11 (M): CB 33.100 33.100 32.941 0.160 RESID 11 (M): H 8.220 8.220 8.119 0.101 RESID 12 (A): N 125.100 125.100 126.013 -0.913 RESID 12 (A): HA 4.280 4.280 4.387 -0.107 RESID 12 (A): C 177.000 177.000 175.611 1.389 RESID 12 (A): CA 52.400 52.400 51.776 0.624 RESID 12 (A): CB 19.400 19.400 19.157 0.243 RESID 12 (A): H 8.320 8.320 8.622 -0.302 RESID 13 (D): N 120.770 120.770 119.029 1.741 RESID 13 (D): HA 4.860 4.860 4.894 -0.034 RESID 13 (D): CA 52.100 52.100 52.509 -0.409 RESID 13 (D): CB 41.600 41.600 39.848 1.752 RESID 13 (D): H 8.310 8.310 7.832 0.478 RESID 14 (P): HA 4.410 4.410 4.411 -0.001 RESID 14 (P): C 178.000 178.000 178.161 -0.161 RESID 14 (P): CA 64.000 64.000 62.592 1.408 RESID 14 (P): CB 32.100 32.100 32.014 0.086 RESID 15 (G): N 108.300 108.300 106.514 1.786 RESID 15 (G): C 174.900 174.900 176.243 -1.343 RESID 15 (G): CA 45.500 45.500 45.870 -0.370 RESID 15 (G): H 8.520 8.520 8.418 0.102 RESID 16 (R): N 121.700 121.700 121.629 0.071 RESID 16 (R): HA 4.210 4.210 4.094 0.116 RESID 16 (R): C 177.600 177.600 177.939 -0.339 RESID 16 (R): CA 58.000 58.000 58.693 -0.693 RESID 16 (R): CB 30.600 30.600 29.853 0.747 RESID 16 (R): H 8.050 8.050 8.002 0.048 RESID 17 (E): N 119.900 119.900 117.981 1.919 RESID 17 (E): HA 4.040 4.040 4.190 -0.150 RESID 17 (E): C 178.100 178.100 178.848 -0.748 RESID 17 (E): CA 59.400 59.400 59.935 -0.535 RESID 17 (E): CB 29.500 29.500 28.991 0.509 RESID 17 (E): H 8.660 8.660 8.927 -0.267 RESID 18 (G): N 108.200 108.200 107.042 1.158 RESID 18 (G): C 175.900 175.900 176.280 -0.380 RESID 18 (G): CA 46.500 46.500 46.624 -0.124 RESID 18 (G): H 8.300 8.300 8.528 -0.228 RESID 19 (H): N 120.600 120.600 123.203 -2.603 RESID 19 (H): HA 4.490 4.490 4.421 0.069 RESID 19 (H): C 177.400 177.400 177.236 0.164 RESID 19 (H): CA 58.600 58.600 59.636 -1.036 RESID 19 (H): CB 29.800 29.800 30.321 -0.521 RESID 19 (H): H 8.100 8.100 7.992 0.108 RESID 20 (L): N 121.100 121.100 120.993 0.107 RESID 20 (L): HA 4.020 4.020 4.240 -0.220 RESID 20 (L): C 178.100 178.100 178.915 -0.815 RESID 20 (L): CA 58.200 58.200 57.946 0.254 RESID 20 (L): CB 41.500 41.500 41.416 0.084 RESID 20 (L): H 8.350 8.350 8.549 -0.199 RESID 21 (E): N 119.400 119.400 120.075 -0.675 RESID 21 (E): HA 3.790 3.790 3.918 -0.128 RESID 21 (E): C 177.600 177.600 178.910 -1.310 RESID 21 (E): CA 60.200 60.200 59.444 0.756 RESID 21 (E): CB 29.300 29.300 29.641 -0.341 RESID 21 (E): H 8.580 8.580 8.384 0.196 RESID 22 (Q): N 115.600 115.600 117.853 -2.253 RESID 22 (Q): HA 3.940 3.940 4.044 -0.104 RESID 22 (Q): C 178.900 178.900 178.826 0.074 RESID 22 (Q): CA 59.100 59.100 58.224 0.876 RESID 22 (Q): CB 28.300 28.300 28.191 0.109 RESID 22 (Q): H 7.610 7.610 7.909 -0.299 RESID 23 (R): N 120.800 120.800 119.910 0.890 RESID 23 (R): HA 4.120 4.120 3.996 0.124 RESID 23 (R): C 178.000 178.000 178.708 -0.708 RESID 23 (R): CA 58.300 58.300 58.539 -0.239 RESID 23 (R): CB 29.400 29.400 29.818 -0.418 RESID 23 (R): H 8.000 8.000 7.805 0.195 RESID 24 (I): N 120.000 120.000 120.393 -0.393 RESID 24 (I): HA 3.240 3.240 3.720 -0.480 RESID 24 (I): C 177.800 177.800 178.550 -0.750 RESID 24 (I): CA 66.100 66.100 65.272 0.828 RESID 24 (I): CB 38.700 38.700 37.773 0.927 RESID 24 (I): H 8.740 8.740 8.075 0.665 RESID 25 (L): N 117.100 117.100 118.733 -1.633 RESID 25 (L): HA 3.830 3.830 3.879 -0.049 RESID 25 (L): C 180.300 180.300 179.164 1.136 RESID 25 (L): CA 58.500 58.500 57.711 0.789 RESID 25 (L): CB 41.300 41.300 41.389 -0.089 RESID 25 (L): H 8.090 8.090 7.716 0.374 RESID 26 (Q): N 122.700 122.700 119.252 3.448 RESID 26 (Q): HA 4.030 4.030 4.048 -0.018 RESID 26 (Q): C 178.100 178.100 178.353 -0.253 RESID 26 (Q): CA 59.800 59.800 58.725 1.075 RESID 26 (Q): CB 28.100 28.100 28.075 0.025 RESID 26 (Q): H 8.230 8.230 7.636 0.594 RESID 27 (V): N 120.700 120.700 120.611 0.089 RESID 27 (V): HA 3.680 3.680 3.851 -0.171 RESID 27 (V): C 179.600 179.600 178.604 0.996 RESID 27 (V): CA 66.400 66.400 66.933 -0.533 RESID 27 (V): CB 31.700 31.700 31.485 0.215 RESID 27 (V): H 8.330 8.330 8.067 0.263 RESID 28 (L): N 117.500 117.500 119.372 -1.872 RESID 28 (L): HA 4.130 4.130 4.129 0.001 RESID 28 (L): C 180.500 180.500 179.729 0.771 RESID 28 (L): CA 58.200 58.200 57.520 0.680 RESID 28 (L): CB 41.800 41.800 41.429 0.371 RESID 28 (L): H 8.650 8.650 7.906 0.744 RESID 29 (T): N 118.000 118.000 114.595 3.405 RESID 29 (T): HA 3.960 3.960 4.028 -0.068 RESID 29 (T): C 176.500 176.500 176.069 0.431 RESID 29 (T): CA 67.000 67.000 65.969 1.031 RESID 29 (T): CB 68.800 68.800 68.791 0.009 RESID 29 (T): H 8.450 8.450 7.973 0.477 RESID 30 (E): N 121.400 121.400 119.523 1.877 RESID 30 (E): HA 3.980 3.980 4.157 -0.177 RESID 30 (E): C 178.300 178.300 178.220 0.080 RESID 30 (E): CA 58.900 58.900 58.076 0.824 RESID 30 (E): CB 29.500 29.500 29.635 -0.135 RESID 30 (E): H 8.290 8.290 7.885 0.405 RESID 31 (A): N 119.000 119.000 121.021 -2.021 RESID 31 (A): HA 4.160 4.160 4.242 -0.082 RESID 31 (A): C 180.300 180.300 178.593 1.707 RESID 31 (A): CA 54.800 54.800 52.696 2.104 RESID 31 (A): CB 20.000 20.000 19.232 0.768 RESID 31 (A): H 7.850 7.850 7.690 0.160 RESID 32 (G): N 102.900 102.900 107.384 -4.484 RESID 32 (G): C 172.700 172.700 173.910 -1.210 RESID 32 (G): CA 46.600 46.600 45.463 1.137 RESID 32 (G): H 7.560 7.560 8.081 -0.521 RESID 33 (S): N 112.300 112.300 115.641 -3.341 RESID 33 (S): HA 4.920 4.920 4.763 0.157 RESID 33 (S): CA 56.600 56.600 56.349 0.251 RESID 33 (S): CB 63.900 63.900 64.981 -1.081 RESID 33 (S): H 7.440 7.440 7.544 -0.104 RESID 34 (P): HA 4.720 4.720 4.462 0.258 RESID 34 (P): C 176.700 176.700 176.201 0.499 RESID 34 (P): CA 63.500 63.500 63.268 0.232 RESID 34 (P): CB 32.600 32.600 31.597 1.003 RESID 35 (V): N 125.100 125.100 124.066 1.034 RESID 35 (V): HA 4.310 4.310 4.238 0.072 RESID 35 (V): C 175.300 175.300 175.690 -0.390 RESID 35 (V): CA 61.700 61.700 61.045 0.655 RESID 35 (V): CB 35.700 35.700 34.096 1.605 RESID 35 (V): H 9.670 9.670 8.651 1.019 RESID 36 (K): N 125.900 125.900 123.979 1.921 RESID 36 (K): HA 4.830 4.830 4.603 0.227 RESID 36 (K): C 179.100 179.100 177.724 1.376 RESID 36 (K): CA 56.600 56.600 56.185 0.414 RESID 36 (K): CB 33.400 33.400 33.380 0.020 RESID 36 (K): H 8.850 8.850 8.435 0.415 RESID 37 (L): N 124.400 124.400 125.073 -0.673 RESID 37 (L): HA 4.130 4.130 4.020 0.110 RESID 37 (L): C 177.900 177.900 177.906 -0.006 RESID 37 (L): CA 58.700 58.700 58.317 0.383 RESID 37 (L): CB 42.400 42.400 41.922 0.478 RESID 37 (L): H 9.150 9.150 8.449 0.701 RESID 38 (A): N 117.400 117.400 118.060 -0.660 RESID 38 (A): HA 4.040 4.040 3.930 0.110 RESID 38 (A): C 180.300 180.300 179.708 0.592 RESID 38 (A): CA 55.700 55.700 54.969 0.731 RESID 38 (A): CB 18.700 18.700 18.117 0.583 RESID 38 (A): H 8.850 8.850 8.341 0.509 RESID 39 (Q): N 117.200 117.200 118.074 -0.874 RESID 39 (Q): HA 4.260 4.260 4.223 0.037 RESID 39 (Q): C 178.200 178.200 178.174 0.026 RESID 39 (Q): CA 58.200 58.200 57.822 0.378 RESID 39 (Q): CB 28.200 28.200 28.899 -0.699 RESID 39 (Q): H 7.360 7.360 7.502 -0.142 RESID 40 (L): N 120.800 120.800 120.357 0.443 RESID 40 (L): HA 3.980 3.980 4.093 -0.113 RESID 40 (L): C 178.600 178.600 179.254 -0.654 RESID 40 (L): CA 58.900 58.900 57.525 1.375 RESID 40 (L): CB 42.200 42.200 41.687 0.513 RESID 40 (L): H 7.770 7.770 7.846 -0.076 RESID 41 (V): N 120.700 120.700 119.223 1.477 RESID 41 (V): HA 3.800 3.800 3.725 0.075 RESID 41 (V): C 178.800 178.800 178.231 0.569 RESID 41 (V): CA 66.100 66.100 66.648 -0.548 RESID 41 (V): CB 32.500 32.500 31.535 0.965 RESID 41 (V): H 8.600 8.600 7.500 1.100 RESID 42 (K): N 118.200 118.200 118.019 0.181 RESID 42 (K): HA 4.070 4.070 4.057 0.013 RESID 42 (K): C 179.400 179.400 178.934 0.466 RESID 42 (K): CA 59.300 59.300 58.867 0.433 RESID 42 (K): CB 33.000 33.000 31.982 1.018 RESID 42 (K): H 7.030 7.030 7.963 -0.933 RESID 43 (E): N 116.100 116.100 119.936 -3.836 RESID 43 (E): HA 4.270 4.270 4.079 0.191 RESID 43 (E): C 179.200 179.200 178.887 0.313 RESID 43 (E): CA 58.800 58.800 59.156 -0.356 RESID 43 (E): CB 31.200 31.200 29.844 1.356 RESID 43 (E): H 8.530 8.530 7.638 0.892 RESID 44 (C): N 113.600 113.600 115.864 -2.264 RESID 44 (C): HA 4.270 4.270 4.244 0.026 RESID 44 (C): C 173.500 173.500 173.988 -0.488 RESID 44 (C): CA 60.200 60.200 61.348 -1.148 RESID 44 (C): CB 28.100 28.100 28.027 0.073 RESID 44 (C): H 8.740 8.740 7.925 0.815 RESID 45 (Q): N 114.900 114.900 113.994 0.906 RESID 45 (Q): HA 3.890 3.890 3.985 -0.095 RESID 45 (Q): C 173.500 173.500 173.984 -0.484 RESID 45 (Q): CA 56.500 56.500 56.317 0.183 RESID 45 (Q): CB 26.300 26.300 25.891 0.409 RESID 45 (Q): H 7.630 7.630 7.572 0.058 RESID 46 (A): N 120.400 120.400 119.788 0.612 RESID 46 (A): HA 4.890 4.890 4.852 0.038 RESID 46 (A): CA 49.100 49.100 49.945 -0.845 RESID 46 (A): CB 21.900 21.900 21.843 0.056 RESID 46 (A): H 7.300 7.300 7.627 -0.327 RESID 47 (P): HA 4.560 4.560 4.511 0.049 RESID 47 (P): C 177.600 177.600 177.973 -0.373 RESID 47 (P): CA 61.900 61.900 62.542 -0.642 RESID 47 (P): CB 33.000 33.000 32.431 0.569 RESID 48 (K): N 121.800 121.800 125.041 -3.241 RESID 48 (K): HA 3.680 3.680 3.782 -0.102 RESID 48 (K): C 177.400 177.400 178.625 -1.225 RESID 48 (K): CA 61.000 61.000 60.603 0.397 RESID 48 (K): CB 32.900 32.900 32.541 0.359 RESID 48 (K): H 8.760 8.760 8.873 -0.113 RESID 49 (R): N 116.400 116.400 115.731 0.669 RESID 49 (R): HA 4.140 4.140 4.068 0.072 RESID 49 (R): C 178.700 178.700 179.039 -0.339 RESID 49 (R): CA 59.700 59.700 59.363 0.337 RESID 49 (R): CB 29.900 29.900 29.807 0.093 RESID 49 (R): H 8.730 8.730 8.506 0.224 RESID 50 (E): N 119.200 119.200 120.306 -1.106 RESID 50 (E): HA 4.060 4.060 4.123 -0.063 RESID 50 (E): C 178.800 178.800 178.680 0.120 RESID 50 (E): CA 59.100 59.100 58.881 0.219 RESID 50 (E): CB 30.300 30.300 29.053 1.246 RESID 50 (E): H 7.080 7.080 7.703 -0.623 RESID 51 (L): N 118.900 118.900 119.929 -1.029 RESID 51 (L): HA 3.740 3.740 3.756 -0.016 RESID 51 (L): C 178.400 178.400 178.973 -0.573 RESID 51 (L): CA 58.200 58.200 58.641 -0.441 RESID 51 (L): CB 42.300 42.300 41.618 0.682 RESID 51 (L): H 8.090 8.090 7.935 0.155 RESID 52 (N): N 116.000 116.000 117.099 -1.099 RESID 52 (N): HA 4.550 4.550 4.211 0.339 RESID 52 (N): C 177.600 177.600 177.691 -0.091 RESID 52 (N): CA 56.000 56.000 56.804 -0.804 RESID 52 (N): CB 38.100 38.100 38.120 -0.021 RESID 52 (N): H 8.760 8.760 8.185 0.575 RESID 53 (Q): N 117.500 117.500 119.329 -1.829 RESID 53 (Q): HA 4.090 4.090 4.148 -0.058 RESID 53 (Q): C 179.000 179.000 178.386 0.614 RESID 53 (Q): CA 59.400 59.400 58.705 0.695 RESID 53 (Q): CB 28.500 28.500 28.454 0.046 RESID 53 (Q): H 7.410 7.410 7.623 -0.213 RESID 54 (V): N 120.100 120.100 120.029 0.071 RESID 54 (V): HA 3.660 3.660 3.632 0.028 RESID 54 (V): C 177.700 177.700 177.897 -0.197 RESID 54 (V): CA 66.500 66.500 66.685 -0.185 RESID 54 (V): CB 32.000 32.000 31.556 0.444 RESID 54 (V): H 7.440 7.440 7.488 -0.048 RESID 55 (L): N 122.100 122.100 120.646 1.454 RESID 55 (L): HA 3.410 3.410 3.423 -0.013 RESID 55 (L): C 178.800 178.800 178.972 -0.172 RESID 55 (L): CA 58.400 58.400 57.801 0.599 RESID 55 (L): CB 40.400 40.400 40.696 -0.296 RESID 55 (L): H 8.810 8.810 8.243 0.567 RESID 56 (Y): N 115.000 115.000 115.746 -0.746 RESID 56 (Y): HA 4.150 4.150 4.292 -0.142 RESID 56 (Y): C 179.400 179.400 178.321 1.079 RESID 56 (Y): CA 63.500 63.500 61.670 1.830 RESID 56 (Y): CB 37.200 37.200 37.725 -0.525 RESID 56 (Y): H 8.290 8.290 7.678 0.612 RESID 57 (R): N 123.200 123.200 120.216 2.984 RESID 57 (R): HA 4.200 4.200 4.040 0.160 RESID 57 (R): C 178.600 178.600 178.236 0.364 RESID 57 (R): CA 60.200 60.200 59.007 1.193 RESID 57 (R): CB 28.900 28.900 29.839 -0.939 RESID 57 (R): H 7.400 7.400 7.488 -0.088 RESID 58 (M): N 119.100 119.100 118.252 0.848 RESID 58 (M): HA 4.000 4.000 4.098 -0.098 RESID 58 (M): C 178.700 178.700 178.142 0.558 RESID 58 (M): CA 59.600 59.600 59.142 0.458 RESID 58 (M): CB 35.400 35.400 32.380 3.020 RESID 58 (M): H 8.710 8.710 8.435 0.275 RESID 59 (K): N 123.100 123.100 119.986 3.114 RESID 59 (K): HA 4.460 4.460 4.351 0.109 RESID 59 (K): C 180.900 180.900 178.836 2.064 RESID 59 (K): CA 59.200 59.200 59.669 -0.469 RESID 59 (K): CB 33.400 33.400 32.563 0.837 RESID 59 (K): H 8.870 8.870 7.962 0.908 RESID 60 (K): N 123.700 123.700 118.387 5.313 RESID 60 (K): HA 4.230 4.230 4.185 0.045 RESID 60 (K): C 178.200 178.200 178.244 -0.044 RESID 60 (K): CA 59.400 59.400 58.629 0.771 RESID 60 (K): CB 32.000 32.000 32.378 -0.378 RESID 60 (K): H 7.690 7.690 7.449 0.241 RESID 61 (E): N 116.100 116.100 115.839 0.261 RESID 61 (E): HA 4.220 4.220 4.282 -0.062 RESID 61 (E): C 175.100 175.100 176.341 -1.241 RESID 61 (E): CA 56.200 56.200 56.086 0.114 RESID 61 (E): CB 30.000 30.000 29.444 0.556 RESID 61 (E): H 7.560 7.560 7.730 -0.170 RESID 62 (L): N 114.000 114.000 115.319 -1.319 RESID 62 (L): HA 4.210 4.210 4.012 0.198 RESID 62 (L): C 176.500 176.500 176.752 -0.252 RESID 62 (L): CA 56.300 56.300 56.004 0.296 RESID 62 (L): CB 37.900 37.900 39.266 -1.366 RESID 62 (L): H 7.980 7.980 7.637 0.343 RESID 63 (K): N 115.300 115.300 116.448 -1.148 RESID 63 (K): HA 4.260 4.260 4.131 0.129 RESID 63 (K): C 178.000 178.000 176.651 1.349 RESID 63 (K): CA 58.000 58.000 58.343 -0.343 RESID 63 (K): CB 36.200 36.200 33.349 2.851 RESID 63 (K): H 8.370 8.370 8.018 0.352 RESID 64 (V): N 107.100 107.100 112.513 -5.413 RESID 64 (V): HA 5.170 5.170 5.247 -0.077 RESID 64 (V): C 174.300 174.300 174.717 -0.417 RESID 64 (V): CA 58.400 58.400 59.447 -1.047 RESID 64 (V): CB 36.500 36.500 36.027 0.473 RESID 64 (V): H 7.050 7.050 7.471 -0.421 RESID 65 (S): N 114.600 114.600 114.858 -0.258 RESID 65 (S): HA 4.740 4.740 4.905 -0.165 RESID 65 (S): C 171.400 171.400 172.231 -0.831 RESID 65 (S): CA 57.500 57.500 56.532 0.968 RESID 65 (S): CB 66.300 66.300 66.000 0.300 RESID 65 (S): H 9.120 9.120 8.528 0.592 RESID 66 (L): N 125.800 125.800 126.856 -1.056 RESID 66 (L): HA 4.270 4.270 4.321 -0.051 RESID 66 (L): C 177.600 177.600 176.441 1.159 RESID 66 (L): CA 53.400 53.400 53.764 -0.364 RESID 66 (L): CB 43.200 43.200 42.817 0.383 RESID 66 (L): H 8.160 8.160 8.581 -0.421 RESID 67 (T): N 119.200 119.200 119.192 0.008 RESID 67 (T): HA 4.080 4.080 4.323 -0.243 RESID 67 (T): C 174.700 174.700 175.132 -0.432 RESID 67 (T): CA 63.400 63.400 62.886 0.514 RESID 67 (T): CB 68.200 68.200 69.998 -1.798 RESID 67 (T): H 8.220 8.220 8.171 0.049 RESID 68 (S): N 118.100 118.100 116.361 1.739 RESID 68 (S): HA 4.480 4.480 4.898 -0.418 RESID 68 (S): CA 57.600 57.600 55.837 1.763 RESID 68 (S): CB 62.000 62.000 64.254 -2.254 RESID 68 (S): H 8.060 8.060 7.494 0.566 RESID 69 (P): HA 4.090 4.090 4.253 -0.163 RESID 69 (P): C 177.700 177.700 177.127 0.573 RESID 69 (P): CA 66.100 66.100 64.200 1.900 RESID 69 (P): CB 30.900 30.900 31.123 -0.224 RESID 70 (A): N 126.100 126.100 124.832 1.268 RESID 70 (A): HA 4.080 4.080 3.995 0.085 RESID 70 (A): C 174.500 174.500 175.701 -1.201 RESID 70 (A): CA 53.100 53.100 53.364 -0.264 RESID 70 (A): CB 18.800 18.800 17.748 1.052 RESID 70 (A): H 8.920 8.920 8.707 0.213 RESID 71 (T): N 115.800 115.800 113.884 1.916 RESID 71 (T): HA 4.770 4.770 5.033 -0.263 RESID 71 (T): C 171.600 171.600 172.897 -1.297 RESID 71 (T): CA 63.400 63.400 61.849 1.551 RESID 71 (T): CB 70.000 70.000 69.616 0.384 RESID 71 (T): H 7.740 7.740 7.680 0.060 RESID 72 (W): N 126.400 126.400 127.886 -1.486 RESID 72 (W): HA 5.400 5.400 5.430 -0.030 RESID 72 (W): C 175.000 175.000 175.074 -0.074 RESID 72 (W): CA 56.200 56.200 55.932 0.268 RESID 72 (W): CB 33.500 33.500 32.675 0.825 RESID 72 (W): H 8.750 8.750 9.264 -0.514 RESID 73 (C): N 117.700 117.700 119.003 -1.303 RESID 73 (C): HA 5.040 5.040 4.848 0.192 RESID 73 (C): C 173.000 173.000 173.585 -0.585 RESID 73 (C): CA 56.300 56.300 56.147 0.153 RESID 73 (C): CB 32.100 32.100 31.018 1.082 RESID 73 (C): H 9.440 9.440 9.186 0.254 RESID 74 (L): N 124.100 124.100 125.886 -1.786 RESID 74 (L): HA 4.220 4.220 4.327 -0.107 RESID 74 (L): C 177.200 177.200 177.122 0.078 RESID 74 (L): CA 56.600 56.600 55.736 0.864 RESID 74 (L): CB 43.200 43.200 41.733 1.467 RESID 74 (L): H 8.380 8.380 8.747 -0.367 RESID 75 (G): N 112.300 112.300 114.717 -2.417 RESID 75 (G): C 173.100 173.100 175.492 -2.392 RESID 75 (G): CA 44.600 44.600 45.948 -1.348 RESID 75 (G): H 7.930 7.930 8.333 -0.403 RESID 76 (G): N 108.300 108.300 110.326 -2.026 RESID 76 (G): C 173.900 173.900 173.573 0.327 RESID 76 (G): CA 45.200 45.200 44.386 0.814 RESID 76 (G): H 8.130 8.130 7.866 0.264 RESID 77 (T): N 113.400 113.400 117.352 -3.952 RESID 77 (T): HA 4.370 4.370 4.238 0.132 RESID 77 (T): C 173.800 173.800 174.502 -0.702 RESID 77 (T): CA 61.500 61.500 62.685 -1.185 RESID 77 (T): CB 70.400 70.400 68.276 2.123 RESID 77 (T): H 8.020 8.020 7.473 0.547 RESID 78 (D): N 124.600 124.600 126.086 -1.486 RESID 78 (D): HA 4.870 4.870 4.380 0.490 RESID 78 (D): CA 52.800 52.800 54.650 -1.850 RESID 78 (D): CB 40.900 40.900 39.690 1.210 RESID 78 (D): H 8.440 8.440 8.218 0.222 RESID 79 (P): HA 4.440 4.440 4.259 0.181 RESID 79 (P): C 176.100 176.100 177.136 -1.036 RESID 79 (P): CA 63.400 63.400 64.170 -0.770 RESID 79 (P): CB 32.200 32.200 32.270 -0.070 N HA C CA CB H RESID 11 (M): 0.847 0.048 0.491 -0.752 0.160 0.101 RESID 12 (A): -0.913 -0.107 1.389 0.624 0.243 -0.302 RESID 13 (D): 1.741 -0.034 ----- -0.409 1.752 0.478 RESID 14 (P): ----- -0.001 -0.161 1.408 0.086 ----- RESID 15 (G): 1.786 ----- -1.343 -0.370 ----- 0.102 RESID 16 (R): 0.071 0.116 -0.339 -0.693 0.747 0.048 RESID 17 (E): 1.919 -0.150 -0.748 -0.535 0.509 -0.267 RESID 18 (G): 1.158 ----- -0.380 -0.124 ----- -0.228 RESID 19 (H): -2.603 0.069 0.164 -1.036 -0.521 0.108 RESID 20 (L): 0.107 -0.220 -0.815 0.254 0.084 -0.199 RESID 21 (E): -0.675 -0.128 -1.310 0.756 -0.341 0.196 RESID 22 (Q): -2.253 -0.104 0.074 0.876 0.109 -0.299 RESID 23 (R): 0.890 0.124 -0.708 -0.239 -0.418 0.195 RESID 24 (I): -0.393 -0.480 -0.750 0.828 0.927 0.665 RESID 25 (L): -1.633 -0.049 1.136 0.789 -0.089 0.374 RESID 26 (Q): 3.448 -0.018 -0.253 1.075 0.025 0.594 RESID 27 (V): 0.089 -0.171 0.996 -0.533 0.215 0.263 RESID 28 (L): -1.872 0.001 0.771 0.680 0.371 0.744 RESID 29 (T): 3.405 -0.068 0.431 1.031 0.009 0.477 RESID 30 (E): 1.877 -0.177 0.080 0.824 -0.135 0.405 RESID 31 (A): -2.021 -0.082 1.707 2.104 0.768 0.160 RESID 32 (G): -4.484 ----- -1.210 1.137 ----- -0.521 RESID 33 (S): -3.341 0.157 ----- 0.251 -1.081 -0.104 RESID 34 (P): ----- 0.258 0.499 0.232 1.003 ----- RESID 35 (V): 1.034 0.072 -0.390 0.655 1.605 1.019 RESID 36 (K): 1.921 0.227 1.376 0.414 0.020 0.415 RESID 37 (L): -0.673 0.110 -0.006 0.383 0.478 0.701 RESID 38 (A): -0.660 0.110 0.592 0.731 0.583 0.509 RESID 39 (Q): -0.874 0.037 0.026 0.378 -0.699 -0.142 RESID 40 (L): 0.443 -0.113 -0.654 1.375 0.513 -0.076 RESID 41 (V): 1.477 0.075 0.569 -0.548 0.965 1.100 RESID 42 (K): 0.181 0.013 0.466 0.433 1.018 -0.933 RESID 43 (E): -3.836 0.191 0.313 -0.356 1.356 0.892 RESID 44 (C): -2.264 0.026 -0.488 -1.148 0.073 0.815 RESID 45 (Q): 0.906 -0.095 -0.484 0.183 0.409 0.058 RESID 46 (A): 0.612 0.038 ----- -0.845 0.056 -0.327 RESID 47 (P): ----- 0.049 -0.373 -0.642 0.569 ----- RESID 48 (K): -3.241 -0.102 -1.225 0.397 0.359 -0.113 RESID 49 (R): 0.669 0.072 -0.339 0.337 0.093 0.224 RESID 50 (E): -1.106 -0.063 0.120 0.219 1.246 -0.623 RESID 51 (L): -1.029 -0.016 -0.573 -0.441 0.682 0.155 RESID 52 (N): -1.099 0.339 -0.091 -0.804 -0.021 0.575 RESID 53 (Q): -1.829 -0.058 0.614 0.695 0.046 -0.213 RESID 54 (V): 0.071 0.028 -0.197 -0.185 0.444 -0.048 RESID 55 (L): 1.454 -0.013 -0.172 0.599 -0.296 0.567 RESID 56 (Y): -0.746 -0.142 1.079 1.830 -0.525 0.612 RESID 57 (R): 2.984 0.160 0.364 1.193 -0.939 -0.088 RESID 58 (M): 0.848 -0.098 0.558 0.458 3.020 0.275 RESID 59 (K): 3.114 0.109 2.064 -0.469 0.837 0.908 RESID 60 (K): 5.313 0.045 -0.044 0.771 -0.378 0.241 RESID 61 (E): 0.261 -0.062 -1.241 0.114 0.556 -0.170 RESID 62 (L): -1.319 0.198 -0.252 0.296 -1.366 0.343 RESID 63 (K): -1.148 0.129 1.349 -0.343 2.851 0.352 RESID 64 (V): -5.413 -0.077 -0.417 -1.047 0.473 -0.421 RESID 65 (S): -0.258 -0.165 -0.831 0.968 0.300 0.592 RESID 66 (L): -1.056 -0.051 1.159 -0.364 0.383 -0.421 RESID 67 (T): 0.008 -0.243 -0.432 0.514 -1.798 0.049 RESID 68 (S): 1.739 -0.418 ----- 1.763 -2.254 0.566 RESID 69 (P): ----- -0.163 0.573 1.900 -0.224 ----- RESID 70 (A): 1.268 0.085 -1.201 -0.264 1.052 0.213 RESID 71 (T): 1.916 -0.263 -1.297 1.551 0.384 0.060 RESID 72 (W): -1.486 -0.030 -0.074 0.268 0.825 -0.514 RESID 73 (C): -1.303 0.192 -0.585 0.153 1.082 0.254 RESID 74 (L): -1.786 -0.107 0.078 0.864 1.467 -0.367 RESID 75 (G): -2.417 ----- -2.392 -1.348 ----- -0.403 RESID 76 (G): -2.026 ----- 0.327 0.814 ----- 0.264 RESID 77 (T): -3.952 0.132 -0.702 -1.185 2.123 0.547 RESID 78 (D): -1.486 0.490 ----- -1.850 1.210 0.222 RESID 79 (P): ----- 0.181 -1.036 -0.770 -0.070 ----- DATA CS_STAT_INFO N RMS: 2.051 ppm Count: 64 Average Difference: 0.276 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 65 Average Difference: -0.001 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 65 Average Difference: 0.049 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 70 Average Difference: -0.221 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 65 Average Difference: -0.371 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 64 Average Difference: -0.167 +/- 0.431 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (H): HA 4.660 4.660 4.558 0.102 RESID 10 (H): C 175.000 175.000 175.217 -0.217 RESID 10 (H): CA 56.300 56.300 56.210 0.090 RESID 10 (H): CB 30.200 30.200 28.228 1.972 RESID 11 (M): N 121.500 121.500 119.137 2.363 RESID 11 (M): HA 4.400 4.400 3.971 0.429 RESID 11 (M): C 175.500 175.500 175.835 -0.335 RESID 11 (M): CA 55.600 55.600 57.363 -1.763 RESID 11 (M): CB 33.100 33.100 31.072 2.028 RESID 11 (M): H 8.220 8.220 8.365 -0.145 RESID 12 (A): N 125.100 125.100 121.076 4.024 RESID 12 (A): HA 4.280 4.280 4.512 -0.232 RESID 12 (A): C 177.000 177.000 175.412 1.588 RESID 12 (A): CA 52.400 52.400 51.659 0.741 RESID 12 (A): CB 19.400 19.400 20.911 -1.511 RESID 12 (A): H 8.320 8.320 7.877 0.443 RESID 13 (D): N 120.770 120.770 118.400 2.370 RESID 13 (D): HA 4.860 4.860 4.588 0.272 RESID 13 (D): CA 52.100 52.100 54.178 -2.078 RESID 13 (D): CB 41.600 41.600 40.890 0.710 RESID 13 (D): H 8.310 8.310 8.333 -0.023 RESID 14 (P): HA 4.410 4.410 4.618 -0.208 RESID 14 (P): C 178.000 178.000 177.889 0.111 RESID 14 (P): CA 64.000 64.000 63.025 0.975 RESID 14 (P): CB 32.100 32.100 32.009 0.091 RESID 15 (G): N 108.300 108.300 110.389 -2.089 RESID 15 (G): C 174.900 174.900 175.699 -0.799 RESID 15 (G): CA 45.500 45.500 46.542 -1.042 RESID 15 (G): H 8.520 8.520 8.652 -0.132 RESID 16 (R): N 121.700 121.700 121.631 0.069 RESID 16 (R): HA 4.210 4.210 4.329 -0.119 RESID 16 (R): C 177.600 177.600 178.193 -0.593 RESID 16 (R): CA 58.000 58.000 58.931 -0.931 RESID 16 (R): CB 30.600 30.600 29.931 0.669 RESID 16 (R): H 8.050 8.050 8.255 -0.205 RESID 17 (E): N 119.900 119.900 118.882 1.018 RESID 17 (E): HA 4.040 4.040 3.971 0.069 RESID 17 (E): C 178.100 178.100 179.014 -0.914 RESID 17 (E): CA 59.400 59.400 59.414 -0.014 RESID 17 (E): CB 29.500 29.500 29.106 0.394 RESID 17 (E): H 8.660 8.660 8.218 0.442 RESID 18 (G): N 108.200 108.200 106.392 1.808 RESID 18 (G): C 175.900 175.900 176.316 -0.416 RESID 18 (G): CA 46.500 46.500 46.507 -0.007 RESID 18 (G): H 8.300 8.300 7.845 0.455 RESID 19 (H): N 120.600 120.600 122.075 -1.475 RESID 19 (H): HA 4.490 4.490 4.320 0.170 RESID 19 (H): C 177.400 177.400 177.641 -0.241 RESID 19 (H): CA 58.600 58.600 59.386 -0.786 RESID 19 (H): CB 29.800 29.800 29.862 -0.062 RESID 19 (H): H 8.100 8.100 7.380 0.720 RESID 20 (L): N 121.100 121.100 120.497 0.603 RESID 20 (L): HA 4.020 4.020 4.041 -0.021 RESID 20 (L): C 178.100 178.100 178.231 -0.131 RESID 20 (L): CA 58.200 58.200 57.599 0.601 RESID 20 (L): CB 41.500 41.500 41.314 0.186 RESID 20 (L): H 8.350 8.350 8.634 -0.284 RESID 21 (E): N 119.400 119.400 119.990 -0.590 RESID 21 (E): HA 3.790 3.790 3.839 -0.049 RESID 21 (E): C 177.600 177.600 178.715 -1.115 RESID 21 (E): CA 60.200 60.200 59.663 0.537 RESID 21 (E): CB 29.300 29.300 29.386 -0.086 RESID 21 (E): H 8.580 8.580 8.162 0.418 RESID 22 (Q): N 115.600 115.600 118.923 -3.323 RESID 22 (Q): HA 3.940 3.940 4.050 -0.110 RESID 22 (Q): C 178.900 178.900 178.812 0.088 RESID 22 (Q): CA 59.100 59.100 58.417 0.683 RESID 22 (Q): CB 28.300 28.300 28.223 0.077 RESID 22 (Q): H 7.610 7.610 7.735 -0.125 RESID 23 (R): N 120.800 120.800 119.552 1.248 RESID 23 (R): HA 4.120 4.120 4.086 0.034 RESID 23 (R): C 178.000 178.000 178.875 -0.875 RESID 23 (R): CA 58.300 58.300 58.325 -0.025 RESID 23 (R): CB 29.400 29.400 29.620 -0.221 RESID 23 (R): H 8.000 8.000 7.927 0.073 RESID 24 (I): N 120.000 120.000 120.905 -0.905 RESID 24 (I): HA 3.240 3.240 3.753 -0.513 RESID 24 (I): C 177.800 177.800 178.564 -0.764 RESID 24 (I): CA 66.100 66.100 65.284 0.815 RESID 24 (I): CB 38.700 38.700 37.776 0.924 RESID 24 (I): H 8.740 8.740 7.934 0.806 RESID 25 (L): N 117.100 117.100 118.431 -1.331 RESID 25 (L): HA 3.830 3.830 3.910 -0.080 RESID 25 (L): C 180.300 180.300 179.147 1.153 RESID 25 (L): CA 58.500 58.500 57.684 0.816 RESID 25 (L): CB 41.300 41.300 41.261 0.039 RESID 25 (L): H 8.090 8.090 7.979 0.111 RESID 26 (Q): N 122.700 122.700 119.701 2.999 RESID 26 (Q): HA 4.030 4.030 4.047 -0.017 RESID 26 (Q): C 178.100 178.100 178.458 -0.358 RESID 26 (Q): CA 59.800 59.800 59.166 0.634 RESID 26 (Q): CB 28.100 28.100 28.804 -0.704 RESID 26 (Q): H 8.230 8.230 7.564 0.666 RESID 27 (V): N 120.700 120.700 120.091 0.609 RESID 27 (V): HA 3.680 3.680 3.729 -0.049 RESID 27 (V): C 179.600 179.600 178.674 0.926 RESID 27 (V): CA 66.400 66.400 66.496 -0.096 RESID 27 (V): CB 31.700 31.700 31.109 0.591 RESID 27 (V): H 8.330 8.330 8.026 0.304 RESID 28 (L): N 117.500 117.500 119.393 -1.893 RESID 28 (L): HA 4.130 4.130 4.110 0.020 RESID 28 (L): C 180.500 180.500 179.944 0.556 RESID 28 (L): CA 58.200 58.200 57.778 0.423 RESID 28 (L): CB 41.800 41.800 41.539 0.261 RESID 28 (L): H 8.650 8.650 8.029 0.621 RESID 29 (T): N 118.000 118.000 113.683 4.317 RESID 29 (T): HA 3.960 3.960 4.072 -0.112 RESID 29 (T): C 176.500 176.500 176.095 0.405 RESID 29 (T): CA 67.000 67.000 65.751 1.248 RESID 29 (T): CB 68.800 68.800 68.789 0.011 RESID 29 (T): H 8.450 8.450 7.846 0.604 RESID 30 (E): N 121.400 121.400 119.997 1.403 RESID 30 (E): HA 3.980 3.980 4.150 -0.170 RESID 30 (E): C 178.300 178.300 178.274 0.026 RESID 30 (E): CA 58.900 58.900 58.349 0.551 RESID 30 (E): CB 29.500 29.500 29.748 -0.248 RESID 30 (E): H 8.290 8.290 8.027 0.263 RESID 31 (A): N 119.000 119.000 120.150 -1.150 RESID 31 (A): HA 4.160 4.160 4.225 -0.065 RESID 31 (A): C 180.300 180.300 178.564 1.736 RESID 31 (A): CA 54.800 54.800 52.975 1.825 RESID 31 (A): CB 20.000 20.000 19.339 0.661 RESID 31 (A): H 7.850 7.850 7.642 0.208 RESID 32 (G): N 102.900 102.900 106.822 -3.922 RESID 32 (G): C 172.700 172.700 174.371 -1.671 RESID 32 (G): CA 46.600 46.600 45.457 1.143 RESID 32 (G): H 7.560 7.560 7.918 -0.358 RESID 33 (S): N 112.300 112.300 115.265 -2.965 RESID 33 (S): HA 4.920 4.920 4.740 0.180 RESID 33 (S): CA 56.600 56.600 56.300 0.300 RESID 33 (S): CB 63.900 63.900 64.409 -0.508 RESID 33 (S): H 7.440 7.440 7.534 -0.094 RESID 34 (P): HA 4.720 4.720 4.481 0.239 RESID 34 (P): C 176.700 176.700 176.004 0.696 RESID 34 (P): CA 63.500 63.500 63.114 0.386 RESID 34 (P): CB 32.600 32.600 31.268 1.332 RESID 35 (V): N 125.100 125.100 125.418 -0.318 RESID 35 (V): HA 4.310 4.310 4.293 0.017 RESID 35 (V): C 175.300 175.300 175.617 -0.317 RESID 35 (V): CA 61.700 61.700 61.074 0.626 RESID 35 (V): CB 35.700 35.700 33.497 2.203 RESID 35 (V): H 9.670 9.670 8.648 1.022 RESID 36 (K): N 125.900 125.900 126.172 -0.272 RESID 36 (K): HA 4.830 4.830 4.192 0.638 RESID 36 (K): C 179.100 179.100 177.429 1.671 RESID 36 (K): CA 56.600 56.600 56.838 -0.238 RESID 36 (K): CB 33.400 33.400 32.939 0.461 RESID 36 (K): H 8.850 8.850 8.710 0.140 RESID 37 (L): N 124.400 124.400 125.173 -0.773 RESID 37 (L): HA 4.130 4.130 4.074 0.056 RESID 37 (L): C 177.900 177.900 177.992 -0.092 RESID 37 (L): CA 58.700 58.700 58.186 0.514 RESID 37 (L): CB 42.400 42.400 41.914 0.486 RESID 37 (L): H 9.150 9.150 8.625 0.525 RESID 38 (A): N 117.400 117.400 119.346 -1.946 RESID 38 (A): HA 4.040 4.040 3.883 0.157 RESID 38 (A): C 180.300 180.300 179.864 0.436 RESID 38 (A): CA 55.700 55.700 55.285 0.415 RESID 38 (A): CB 18.700 18.700 17.931 0.769 RESID 38 (A): H 8.850 8.850 8.534 0.316 RESID 39 (Q): N 117.200 117.200 118.385 -1.185 RESID 39 (Q): HA 4.260 4.260 4.186 0.074 RESID 39 (Q): C 178.200 178.200 178.157 0.043 RESID 39 (Q): CA 58.200 58.200 58.280 -0.080 RESID 39 (Q): CB 28.200 28.200 28.639 -0.438 RESID 39 (Q): H 7.360 7.360 7.521 -0.161 RESID 40 (L): N 120.800 120.800 120.642 0.158 RESID 40 (L): HA 3.980 3.980 4.036 -0.056 RESID 40 (L): C 178.600 178.600 179.294 -0.694 RESID 40 (L): CA 58.900 58.900 57.789 1.111 RESID 40 (L): CB 42.200 42.200 41.726 0.474 RESID 40 (L): H 7.770 7.770 8.163 -0.393 RESID 41 (V): N 120.700 120.700 119.768 0.932 RESID 41 (V): HA 3.800 3.800 3.706 0.094 RESID 41 (V): C 178.800 178.800 178.286 0.514 RESID 41 (V): CA 66.100 66.100 66.547 -0.447 RESID 41 (V): CB 32.500 32.500 31.487 1.013 RESID 41 (V): H 8.600 8.600 8.350 0.250 RESID 42 (K): N 118.200 118.200 119.458 -1.258 RESID 42 (K): HA 4.070 4.070 4.005 0.065 RESID 42 (K): C 179.400 179.400 178.856 0.544 RESID 42 (K): CA 59.300 59.300 59.384 -0.084 RESID 42 (K): CB 33.000 33.000 32.341 0.659 RESID 42 (K): H 7.030 7.030 7.373 -0.343 RESID 43 (E): N 116.100 116.100 118.494 -2.394 RESID 43 (E): HA 4.270 4.270 4.168 0.102 RESID 43 (E): C 179.200 179.200 178.679 0.521 RESID 43 (E): CA 58.800 58.800 58.788 0.012 RESID 43 (E): CB 31.200 31.200 29.778 1.422 RESID 43 (E): H 8.530 8.530 8.216 0.314 RESID 44 (C): N 113.600 113.600 116.005 -2.405 RESID 44 (C): HA 4.270 4.270 4.370 -0.100 RESID 44 (C): C 173.500 173.500 174.167 -0.667 RESID 44 (C): CA 60.200 60.200 60.210 -0.010 RESID 44 (C): CB 28.100 28.100 28.753 -0.653 RESID 44 (C): H 8.740 8.740 7.717 1.023 RESID 45 (Q): N 114.900 114.900 115.016 -0.116 RESID 45 (Q): HA 3.890 3.890 4.052 -0.162 RESID 45 (Q): C 173.500 173.500 174.227 -0.727 RESID 45 (Q): CA 56.500 56.500 56.488 0.012 RESID 45 (Q): CB 26.300 26.300 25.934 0.366 RESID 45 (Q): H 7.630 7.630 7.565 0.065 RESID 46 (A): N 120.400 120.400 120.279 0.121 RESID 46 (A): HA 4.890 4.890 4.881 0.009 RESID 46 (A): CA 49.100 49.100 50.040 -0.940 RESID 46 (A): CB 21.900 21.900 21.521 0.379 RESID 46 (A): H 7.300 7.300 7.628 -0.328 RESID 47 (P): HA 4.560 4.560 4.450 0.110 RESID 47 (P): C 177.600 177.600 177.898 -0.298 RESID 47 (P): CA 61.900 61.900 62.672 -0.772 RESID 47 (P): CB 33.000 33.000 32.229 0.771 RESID 48 (K): N 121.800 121.800 126.375 -4.575 RESID 48 (K): HA 3.680 3.680 3.726 -0.046 RESID 48 (K): C 177.400 177.400 178.488 -1.088 RESID 48 (K): CA 61.000 61.000 60.651 0.349 RESID 48 (K): CB 32.900 32.900 32.590 0.310 RESID 48 (K): H 8.760 8.760 8.866 -0.106 RESID 49 (R): N 116.400 116.400 117.751 -1.351 RESID 49 (R): HA 4.140 4.140 3.981 0.159 RESID 49 (R): C 178.700 178.700 178.230 0.470 RESID 49 (R): CA 59.700 59.700 59.697 0.003 RESID 49 (R): CB 29.900 29.900 29.672 0.227 RESID 49 (R): H 8.730 8.730 8.407 0.323 RESID 50 (E): N 119.200 119.200 119.864 -0.664 RESID 50 (E): HA 4.060 4.060 3.981 0.079 RESID 50 (E): C 178.800 178.800 178.986 -0.186 RESID 50 (E): CA 59.100 59.100 59.088 0.012 RESID 50 (E): CB 30.300 30.300 29.225 1.075 RESID 50 (E): H 7.080 7.080 7.548 -0.468 RESID 51 (L): N 118.900 118.900 119.693 -0.793 RESID 51 (L): HA 3.740 3.740 3.726 0.014 RESID 51 (L): C 178.400 178.400 178.917 -0.517 RESID 51 (L): CA 58.200 58.200 58.083 0.117 RESID 51 (L): CB 42.300 42.300 41.505 0.794 RESID 51 (L): H 8.090 8.090 8.133 -0.043 RESID 52 (N): N 116.000 116.000 117.308 -1.308 RESID 52 (N): HA 4.550 4.550 4.079 0.471 RESID 52 (N): C 177.600 177.600 177.815 -0.215 RESID 52 (N): CA 56.000 56.000 56.377 -0.377 RESID 52 (N): CB 38.100 38.100 38.396 -0.296 RESID 52 (N): H 8.760 8.760 8.166 0.594 RESID 53 (Q): N 117.500 117.500 119.270 -1.770 RESID 53 (Q): HA 4.090 4.090 4.027 0.063 RESID 53 (Q): C 179.000 179.000 178.713 0.287 RESID 53 (Q): CA 59.400 59.400 58.828 0.572 RESID 53 (Q): CB 28.500 28.500 28.763 -0.263 RESID 53 (Q): H 7.410 7.410 8.015 -0.605 RESID 54 (V): N 120.100 120.100 119.037 1.063 RESID 54 (V): HA 3.660 3.660 3.745 -0.085 RESID 54 (V): C 177.700 177.700 177.999 -0.299 RESID 54 (V): CA 66.500 66.500 65.212 1.288 RESID 54 (V): CB 32.000 32.000 31.135 0.865 RESID 54 (V): H 7.440 7.440 7.463 -0.023 RESID 55 (L): N 122.100 122.100 121.401 0.699 RESID 55 (L): HA 3.410 3.410 3.398 0.012 RESID 55 (L): C 178.800 178.800 178.789 0.011 RESID 55 (L): CA 58.400 58.400 58.169 0.231 RESID 55 (L): CB 40.400 40.400 40.679 -0.279 RESID 55 (L): H 8.810 8.810 8.041 0.769 RESID 56 (Y): N 115.000 115.000 115.296 -0.296 RESID 56 (Y): HA 4.150 4.150 4.256 -0.106 RESID 56 (Y): C 179.400 179.400 178.237 1.163 RESID 56 (Y): CA 63.500 63.500 61.385 2.115 RESID 56 (Y): CB 37.200 37.200 37.673 -0.473 RESID 56 (Y): H 8.290 8.290 7.864 0.426 RESID 57 (R): N 123.200 123.200 120.837 2.363 RESID 57 (R): HA 4.200 4.200 4.002 0.198 RESID 57 (R): C 178.600 178.600 178.456 0.144 RESID 57 (R): CA 60.200 60.200 59.292 0.908 RESID 57 (R): CB 28.900 28.900 30.046 -1.146 RESID 57 (R): H 7.400 7.400 7.529 -0.129 RESID 58 (M): N 119.100 119.100 118.056 1.044 RESID 58 (M): HA 4.000 4.000 4.376 -0.376 RESID 58 (M): C 178.700 178.700 178.233 0.467 RESID 58 (M): CA 59.600 59.600 58.720 0.880 RESID 58 (M): CB 35.400 35.400 32.586 2.814 RESID 58 (M): H 8.710 8.710 8.362 0.348 RESID 59 (K): N 123.100 123.100 120.450 2.650 RESID 59 (K): HA 4.460 4.460 4.389 0.071 RESID 59 (K): C 180.900 180.900 178.994 1.906 RESID 59 (K): CA 59.200 59.200 59.449 -0.249 RESID 59 (K): CB 33.400 33.400 32.543 0.857 RESID 59 (K): H 8.870 8.870 8.154 0.716 RESID 60 (K): N 123.700 123.700 119.518 4.182 RESID 60 (K): HA 4.230 4.230 4.155 0.075 RESID 60 (K): C 178.200 178.200 178.636 -0.436 RESID 60 (K): CA 59.400 59.400 58.854 0.546 RESID 60 (K): CB 32.000 32.000 32.507 -0.507 RESID 60 (K): H 7.690 7.690 7.537 0.153 RESID 61 (E): N 116.100 116.100 115.431 0.669 RESID 61 (E): HA 4.220 4.220 4.240 -0.020 RESID 61 (E): C 175.100 175.100 176.010 -0.910 RESID 61 (E): CA 56.200 56.200 56.644 -0.444 RESID 61 (E): CB 30.000 30.000 29.703 0.297 RESID 61 (E): H 7.560 7.560 7.701 -0.141 RESID 62 (L): N 114.000 114.000 115.302 -1.302 RESID 62 (L): HA 4.210 4.210 3.992 0.218 RESID 62 (L): C 176.500 176.500 177.013 -0.513 RESID 62 (L): CA 56.300 56.300 56.157 0.143 RESID 62 (L): CB 37.900 37.900 39.419 -1.519 RESID 62 (L): H 7.980 7.980 7.574 0.406 RESID 63 (K): N 115.300 115.300 117.103 -1.803 RESID 63 (K): HA 4.260 4.260 4.077 0.183 RESID 63 (K): C 178.000 178.000 176.875 1.125 RESID 63 (K): CA 58.000 58.000 58.932 -0.932 RESID 63 (K): CB 36.200 36.200 33.209 2.991 RESID 63 (K): H 8.370 8.370 8.011 0.359 RESID 64 (V): N 107.100 107.100 110.895 -3.795 RESID 64 (V): HA 5.170 5.170 5.141 0.029 RESID 64 (V): C 174.300 174.300 174.790 -0.490 RESID 64 (V): CA 58.400 58.400 59.274 -0.874 RESID 64 (V): CB 36.500 36.500 35.757 0.743 RESID 64 (V): H 7.050 7.050 7.423 -0.373 RESID 65 (S): N 114.600 114.600 114.773 -0.173 RESID 65 (S): HA 4.740 4.740 4.841 -0.101 RESID 65 (S): C 171.400 171.400 172.031 -0.631 RESID 65 (S): CA 57.500 57.500 56.640 0.860 RESID 65 (S): CB 66.300 66.300 66.486 -0.185 RESID 65 (S): H 9.120 9.120 8.691 0.429 RESID 66 (L): N 125.800 125.800 125.686 0.114 RESID 66 (L): HA 4.270 4.270 4.367 -0.097 RESID 66 (L): C 177.600 177.600 176.756 0.844 RESID 66 (L): CA 53.400 53.400 53.930 -0.530 RESID 66 (L): CB 43.200 43.200 42.313 0.887 RESID 66 (L): H 8.160 8.160 8.584 -0.424 RESID 67 (T): N 119.200 119.200 119.384 -0.184 RESID 67 (T): HA 4.080 4.080 4.312 -0.232 RESID 67 (T): C 174.700 174.700 175.029 -0.329 RESID 67 (T): CA 63.400 63.400 62.750 0.650 RESID 67 (T): CB 68.200 68.200 69.695 -1.495 RESID 67 (T): H 8.220 8.220 8.141 0.079 RESID 68 (S): N 118.100 118.100 116.532 1.568 RESID 68 (S): HA 4.480 4.480 4.929 -0.449 RESID 68 (S): CA 57.600 57.600 55.714 1.886 RESID 68 (S): CB 62.000 62.000 63.837 -1.837 RESID 68 (S): H 8.060 8.060 7.474 0.586 RESID 69 (P): HA 4.090 4.090 4.055 0.035 RESID 69 (P): C 177.700 177.700 176.438 1.262 RESID 69 (P): CA 66.100 66.100 65.488 0.612 RESID 69 (P): CB 30.900 30.900 31.583 -0.683 RESID 70 (A): N 126.100 126.100 115.864 10.236 RESID 70 (A): HA 4.080 4.080 4.564 -0.484 RESID 70 (A): C 174.500 174.500 175.915 -1.415 RESID 70 (A): CA 53.100 53.100 51.378 1.722 RESID 70 (A): CB 18.800 18.800 19.656 -0.856 RESID 70 (A): H 8.920 8.920 7.956 0.964 RESID 71 (T): N 115.800 115.800 116.487 -0.687 RESID 71 (T): HA 4.770 4.770 4.767 0.003 RESID 71 (T): C 171.600 171.600 172.265 -0.665 RESID 71 (T): CA 63.400 63.400 61.906 1.494 RESID 71 (T): CB 70.000 70.000 70.709 -0.709 RESID 71 (T): H 7.740 7.740 8.000 -0.260 RESID 72 (W): N 126.400 126.400 127.253 -0.853 RESID 72 (W): HA 5.400 5.400 5.372 0.028 RESID 72 (W): C 175.000 175.000 175.407 -0.407 RESID 72 (W): CA 56.200 56.200 56.070 0.130 RESID 72 (W): CB 33.500 33.500 32.299 1.201 RESID 72 (W): H 8.750 8.750 8.839 -0.089 RESID 73 (C): N 117.700 117.700 119.901 -2.201 RESID 73 (C): HA 5.040 5.040 4.835 0.205 RESID 73 (C): C 173.000 173.000 173.365 -0.365 RESID 73 (C): CA 56.300 56.300 55.845 0.455 RESID 73 (C): CB 32.100 32.100 30.995 1.105 RESID 73 (C): H 9.440 9.440 9.152 0.288 RESID 74 (L): N 124.100 124.100 123.980 0.120 RESID 74 (L): HA 4.220 4.220 4.320 -0.100 RESID 74 (L): C 177.200 177.200 177.304 -0.104 RESID 74 (L): CA 56.600 56.600 55.883 0.717 RESID 74 (L): CB 43.200 43.200 41.551 1.649 RESID 74 (L): H 8.380 8.380 8.615 -0.235 RESID 75 (G): N 112.300 112.300 116.488 -4.188 RESID 75 (G): C 173.100 173.100 174.451 -1.351 RESID 75 (G): CA 44.600 44.600 45.724 -1.124 RESID 75 (G): H 7.930 7.930 8.243 -0.313 RESID 76 (G): N 108.300 108.300 108.290 0.010 RESID 76 (G): C 173.900 173.900 173.509 0.391 RESID 76 (G): CA 45.200 45.200 44.677 0.523 RESID 76 (G): H 8.130 8.130 7.529 0.601 RESID 77 (T): N 113.400 113.400 111.602 1.798 RESID 77 (T): HA 4.370 4.370 4.459 -0.089 RESID 77 (T): C 173.800 173.800 172.684 1.116 RESID 77 (T): CA 61.500 61.500 61.444 0.056 RESID 77 (T): CB 70.400 70.400 69.757 0.643 RESID 77 (T): H 8.020 8.020 7.969 0.051 RESID 78 (D): N 124.600 124.600 122.986 1.614 RESID 78 (D): HA 4.870 4.870 5.003 -0.133 RESID 78 (D): CA 52.800 52.800 52.656 0.144 RESID 78 (D): CB 40.900 40.900 42.203 -1.303 RESID 78 (D): H 8.440 8.440 8.382 0.058 RESID 79 (P): HA 4.440 4.440 4.560 -0.120 RESID 79 (P): C 176.100 176.100 176.297 -0.197 RESID 79 (P): CA 63.400 63.400 63.325 0.075 RESID 79 (P): CB 32.200 32.200 30.916 1.284 N HA C CA CB H RESID 11 (M): 2.363 0.429 -0.335 -1.763 2.028 -0.145 RESID 12 (A): 4.024 -0.232 1.588 0.741 -1.511 0.443 RESID 13 (D): 2.370 0.272 ----- -2.078 0.710 -0.023 RESID 14 (P): ----- -0.208 0.111 0.975 0.091 ----- RESID 15 (G): -2.089 ----- -0.799 -1.042 ----- -0.132 RESID 16 (R): 0.069 -0.119 -0.593 -0.931 0.669 -0.205 RESID 17 (E): 1.018 0.069 -0.914 -0.014 0.394 0.442 RESID 18 (G): 1.808 ----- -0.416 -0.007 ----- 0.455 RESID 19 (H): -1.475 0.170 -0.241 -0.786 -0.062 0.720 RESID 20 (L): 0.603 -0.021 -0.131 0.601 0.186 -0.284 RESID 21 (E): -0.590 -0.049 -1.115 0.537 -0.086 0.418 RESID 22 (Q): -3.323 -0.110 0.088 0.683 0.077 -0.125 RESID 23 (R): 1.248 0.034 -0.875 -0.025 -0.221 0.073 RESID 24 (I): -0.905 -0.513 -0.764 0.815 0.924 0.806 RESID 25 (L): -1.331 -0.080 1.153 0.816 0.039 0.111 RESID 26 (Q): 2.999 -0.017 -0.358 0.634 -0.704 0.666 RESID 27 (V): 0.609 -0.049 0.926 -0.096 0.591 0.304 RESID 28 (L): -1.893 0.020 0.556 0.423 0.261 0.621 RESID 29 (T): 4.317 -0.112 0.405 1.248 0.011 0.604 RESID 30 (E): 1.403 -0.170 0.026 0.551 -0.248 0.263 RESID 31 (A): -1.150 -0.065 1.736 1.825 0.661 0.208 RESID 32 (G): -3.922 ----- -1.671 1.143 ----- -0.358 RESID 33 (S): -2.965 0.180 ----- 0.300 -0.508 -0.094 RESID 34 (P): ----- 0.239 0.696 0.386 1.332 ----- RESID 35 (V): -0.318 0.017 -0.317 0.626 2.203 1.022 RESID 36 (K): -0.272 0.638 1.671 -0.238 0.461 0.140 RESID 37 (L): -0.773 0.056 -0.092 0.514 0.486 0.525 RESID 38 (A): -1.946 0.157 0.436 0.415 0.769 0.316 RESID 39 (Q): -1.185 0.074 0.043 -0.080 -0.438 -0.161 RESID 40 (L): 0.158 -0.056 -0.694 1.111 0.474 -0.393 RESID 41 (V): 0.932 0.094 0.514 -0.447 1.013 0.250 RESID 42 (K): -1.258 0.065 0.544 -0.084 0.659 -0.343 RESID 43 (E): -2.394 0.102 0.521 0.012 1.422 0.314 RESID 44 (C): -2.405 -0.100 -0.667 -0.010 -0.653 1.023 RESID 45 (Q): -0.116 -0.162 -0.727 0.012 0.366 0.065 RESID 46 (A): 0.121 0.009 ----- -0.940 0.379 -0.328 RESID 47 (P): ----- 0.110 -0.298 -0.772 0.771 ----- RESID 48 (K): -4.575 -0.046 -1.088 0.349 0.310 -0.106 RESID 49 (R): -1.351 0.159 0.470 0.003 0.227 0.323 RESID 50 (E): -0.664 0.079 -0.186 0.012 1.075 -0.468 RESID 51 (L): -0.793 0.014 -0.517 0.117 0.794 -0.043 RESID 52 (N): -1.308 0.471 -0.215 -0.377 -0.296 0.594 RESID 53 (Q): -1.770 0.063 0.287 0.572 -0.263 -0.605 RESID 54 (V): 1.063 -0.085 -0.299 1.288 0.865 -0.023 RESID 55 (L): 0.699 0.012 0.011 0.231 -0.279 0.769 RESID 56 (Y): -0.296 -0.106 1.163 2.115 -0.473 0.426 RESID 57 (R): 2.363 0.198 0.144 0.908 -1.146 -0.129 RESID 58 (M): 1.044 -0.376 0.467 0.880 2.814 0.348 RESID 59 (K): 2.650 0.071 1.906 -0.249 0.857 0.716 RESID 60 (K): 4.182 0.075 -0.436 0.546 -0.507 0.153 RESID 61 (E): 0.669 -0.020 -0.910 -0.444 0.297 -0.141 RESID 62 (L): -1.302 0.218 -0.513 0.143 -1.519 0.406 RESID 63 (K): -1.803 0.183 1.125 -0.932 2.991 0.359 RESID 64 (V): -3.795 0.029 -0.490 -0.874 0.743 -0.373 RESID 65 (S): -0.173 -0.101 -0.631 0.860 -0.185 0.429 RESID 66 (L): 0.114 -0.097 0.844 -0.530 0.887 -0.424 RESID 67 (T): -0.184 -0.232 -0.329 0.650 -1.495 0.079 RESID 68 (S): 1.568 -0.449 ----- 1.886 -1.837 0.586 RESID 69 (P): ----- 0.035 1.262 0.612 -0.683 ----- RESID 70 (A): 10.236 -0.484 -1.415 1.722 -0.856 0.964 RESID 71 (T): -0.687 0.003 -0.665 1.494 -0.709 -0.260 RESID 72 (W): -0.853 0.028 -0.407 0.130 1.201 -0.089 RESID 73 (C): -2.201 0.205 -0.365 0.455 1.105 0.288 RESID 74 (L): 0.120 -0.100 -0.104 0.717 1.649 -0.235 RESID 75 (G): -4.188 ----- -1.351 -1.124 ----- -0.313 RESID 76 (G): 0.010 ----- 0.391 0.523 ----- 0.601 RESID 77 (T): 1.798 -0.089 1.116 0.056 0.643 0.051 RESID 78 (D): 1.614 -0.133 ----- 0.144 -1.303 0.058 RESID 79 (P): ----- -0.120 -0.197 0.075 1.284 ----- DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 64 Average Difference: 0.064 +/- 2.360 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 65 Average Difference: -0.003 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 65 Average Difference: 0.018 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 70 Average Difference: -0.244 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 65 Average Difference: -0.319 +/- 0.991 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 64 Average Difference: -0.174 +/- 0.400 ppm