For BMRB entry 17645: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 109.053 1.303 RESID 17 (G): CA 45.610 45.610 44.479 1.131 RESID 17 (G): H 8.065 8.065 8.294 -0.229 RESID 18 (P): HA 4.393 4.393 4.261 0.132 RESID 18 (P): CA 64.670 64.670 63.543 1.127 RESID 18 (P): CB 32.700 32.700 32.283 0.417 RESID 19 (G): CA 46.730 46.730 46.151 0.579 RESID 20 (S): HA 4.192 4.192 4.512 -0.320 RESID 20 (S): CA 60.960 60.960 60.521 0.439 RESID 20 (S): CB 64.250 64.250 63.377 0.873 RESID 21 (L): N 122.731 122.731 121.903 0.828 RESID 21 (L): HA 4.120 4.120 3.992 0.128 RESID 21 (L): CA 57.720 57.720 57.973 -0.253 RESID 21 (L): CB 42.970 42.970 41.724 1.246 RESID 21 (L): H 8.052 8.052 7.320 0.732 RESID 22 (V): N 119.948 119.948 118.132 1.816 RESID 22 (V): HA 3.753 3.753 3.601 0.152 RESID 22 (V): CA 65.350 65.350 66.280 -0.930 RESID 22 (V): CB 32.600 32.600 31.484 1.116 RESID 22 (V): H 7.676 7.676 7.967 -0.291 RESID 23 (K): N 122.400 122.400 118.621 3.779 RESID 23 (K): HA 4.187 4.187 4.054 0.133 RESID 23 (K): CA 58.830 58.830 59.505 -0.675 RESID 23 (K): CB 32.560 32.560 32.038 0.522 RESID 23 (K): H 7.830 7.830 7.597 0.233 RESID 24 (V): N 121.205 121.205 119.141 2.064 RESID 24 (V): HA 3.826 3.826 3.788 0.038 RESID 24 (V): CA 66.860 66.860 66.412 0.448 RESID 24 (V): CB 32.450 32.450 30.913 1.538 RESID 24 (V): H 8.194 8.194 7.437 0.757 RESID 25 (G): N 107.900 107.900 106.824 1.076 RESID 25 (G): CA 47.660 47.660 47.422 0.238 RESID 25 (G): H 8.446 8.446 8.422 0.024 RESID 26 (T): N 116.800 116.800 119.763 -2.963 RESID 26 (T): HA 4.109 4.109 3.837 0.272 RESID 26 (T): CA 66.300 66.300 66.453 -0.153 RESID 26 (T): CB 69.690 69.690 68.635 1.055 RESID 26 (T): H 7.992 7.992 7.795 0.197 RESID 27 (L): N 123.983 123.983 122.657 1.326 RESID 27 (L): HA 4.127 4.127 3.990 0.137 RESID 27 (L): CA 58.470 58.470 58.207 0.263 RESID 27 (L): CB 42.810 42.810 41.928 0.882 RESID 27 (L): H 7.934 7.934 8.017 -0.083 RESID 28 (K): N 117.513 117.513 119.429 -1.916 RESID 28 (K): HA 3.903 3.903 3.838 0.065 RESID 28 (K): CA 60.150 60.150 59.708 0.442 RESID 28 (K): CB 32.730 32.730 32.070 0.660 RESID 28 (K): H 7.824 7.824 7.723 0.101 RESID 29 (K): N 119.275 119.275 118.641 0.634 RESID 29 (K): HA 4.151 4.151 4.008 0.143 RESID 29 (K): CA 59.460 59.460 59.486 -0.026 RESID 29 (K): CB 32.750 32.750 32.115 0.635 RESID 29 (K): H 7.685 7.685 7.661 0.024 RESID 30 (R): N 119.090 119.090 119.684 -0.594 RESID 30 (R): HA 4.060 4.060 3.726 0.334 RESID 30 (R): CA 59.030 59.030 58.414 0.616 RESID 30 (R): CB 30.510 30.510 29.698 0.812 RESID 30 (R): H 7.709 7.709 7.565 0.144 RESID 31 (L): N 118.473 118.473 121.723 -3.250 RESID 31 (L): HA 3.977 3.977 3.957 0.020 RESID 31 (L): CA 58.080 58.080 58.066 0.014 RESID 31 (L): CB 41.320 41.320 41.824 -0.504 RESID 31 (L): H 7.595 7.595 8.260 -0.665 RESID 32 (D): N 120.020 120.020 118.880 1.140 RESID 32 (D): HA 4.439 4.439 4.230 0.209 RESID 32 (D): CA 57.980 57.980 57.888 0.092 RESID 32 (D): CB 40.880 40.880 40.521 0.359 RESID 32 (D): H 7.858 7.858 7.751 0.107 RESID 33 (K): N 119.708 119.708 120.444 -0.736 RESID 33 (K): HA 4.198 4.198 3.979 0.219 RESID 33 (K): CA 58.470 58.470 58.557 -0.087 RESID 33 (K): CB 32.190 32.190 31.506 0.684 RESID 33 (K): H 7.564 7.564 7.446 0.118 RESID 34 (F): N 118.256 118.256 117.490 0.766 RESID 34 (F): HA 4.251 4.251 4.215 0.036 RESID 34 (F): CA 60.710 60.710 59.872 0.838 RESID 34 (F): CB 38.750 38.750 37.686 1.064 RESID 34 (F): H 7.884 7.884 7.321 0.563 RESID 35 (N): N 117.779 117.779 118.300 -0.521 RESID 35 (N): HA 4.460 4.460 4.372 0.088 RESID 35 (N): CA 57.350 57.350 57.119 0.231 RESID 35 (N): CB 39.000 39.000 38.425 0.575 RESID 35 (N): H 8.054 8.054 8.058 -0.004 RESID 36 (E): N 120.312 120.312 120.895 -0.583 RESID 36 (E): HA 4.106 4.106 4.029 0.077 RESID 36 (E): CA 59.770 59.770 59.775 -0.005 RESID 36 (E): CB 30.510 30.510 29.620 0.889 RESID 36 (E): H 7.983 7.983 7.804 0.179 RESID 37 (V): N 119.756 119.756 118.613 1.143 RESID 37 (V): HA 3.842 3.842 3.789 0.053 RESID 37 (V): CA 66.110 66.110 66.133 -0.023 RESID 37 (V): CB 32.680 32.680 31.828 0.852 RESID 37 (V): H 7.670 7.670 7.809 -0.139 RESID 38 (V): N 118.300 118.300 117.634 0.666 RESID 38 (V): HA 3.677 3.677 3.757 -0.080 RESID 38 (V): CA 66.550 66.550 65.678 0.872 RESID 38 (V): CB 32.480 32.480 31.909 0.571 RESID 38 (V): H 8.159 8.159 8.126 0.033 RESID 39 (S): N 113.952 113.952 116.622 -2.670 RESID 39 (S): HA 4.170 4.170 4.181 -0.011 RESID 39 (S): CA 61.880 61.880 61.711 0.169 RESID 39 (S): CB 63.740 63.740 63.174 0.566 RESID 39 (S): H 7.773 7.773 8.490 -0.717 RESID 40 (A): N 122.572 122.572 121.613 0.959 RESID 40 (A): HA 4.425 4.425 4.344 0.081 RESID 40 (A): CA 52.880 52.880 53.144 -0.264 RESID 40 (A): CB 20.450 20.450 19.082 1.368 RESID 40 (A): H 7.436 7.436 7.684 -0.248 RESID 41 (L): N 120.677 120.677 118.190 2.487 RESID 41 (L): HA 4.381 4.381 4.159 0.222 RESID 41 (L): CA 55.860 55.860 56.098 -0.238 RESID 41 (L): CB 43.190 43.190 42.872 0.318 RESID 41 (L): H 7.499 7.499 7.553 -0.054 RESID 42 (K): HA 4.285 4.285 3.903 0.382 RESID 42 (K): CA 58.250 58.250 58.059 0.191 RESID 42 (K): CB 33.870 33.870 30.903 2.967 RESID 43 (D): N 120.989 120.989 116.143 4.846 RESID 43 (D): HA 4.801 4.801 4.876 -0.075 RESID 43 (D): CA 54.560 54.560 52.343 2.217 RESID 43 (D): CB 43.440 43.440 41.688 1.752 RESID 43 (D): H 8.513 8.513 7.546 0.967 RESID 44 (G): N 108.379 108.379 111.526 -3.147 RESID 44 (G): CA 46.540 46.540 46.047 0.492 RESID 44 (G): H 8.425 8.425 8.550 -0.125 RESID 45 (K): N 119.932 119.932 119.570 0.362 RESID 45 (K): HA 4.079 4.079 4.248 -0.169 RESID 45 (K): CA 60.520 60.520 59.878 0.642 RESID 45 (K): CB 31.070 31.070 30.440 0.630 RESID 45 (K): H 8.269 8.269 8.506 -0.237 RESID 46 (P): HA 4.308 4.308 4.326 -0.018 RESID 46 (P): CA 67.040 67.040 65.876 1.164 RESID 46 (P): CB 31.820 31.820 31.325 0.496 RESID 47 (E): N 118.526 118.526 116.496 2.030 RESID 47 (E): HA 4.133 4.133 3.997 0.136 RESID 47 (E): CA 60.170 60.170 59.184 0.986 RESID 47 (E): CB 29.910 29.910 28.480 1.431 RESID 47 (E): H 8.189 8.189 8.407 -0.218 RESID 48 (V): N 120.183 120.183 121.201 -1.018 RESID 48 (V): HA 3.912 3.912 3.678 0.234 RESID 48 (V): CA 66.300 66.300 65.518 0.782 RESID 48 (V): CB 32.360 32.360 31.211 1.149 RESID 48 (V): H 7.744 7.744 7.480 0.264 RESID 49 (N): N 119.700 119.700 118.005 1.695 RESID 49 (N): HA 4.450 4.450 4.377 0.073 RESID 49 (N): CA 57.050 57.050 56.017 1.032 RESID 49 (N): CB 38.650 38.650 37.686 0.964 RESID 49 (N): H 8.582 8.582 8.722 -0.140 RESID 50 (R): N 121.009 121.009 120.725 0.284 RESID 50 (R): HA 4.137 4.137 4.076 0.061 RESID 50 (R): CA 59.770 59.770 59.578 0.192 RESID 50 (R): CB 30.770 30.770 30.197 0.573 RESID 50 (R): H 7.848 7.848 7.927 -0.079 RESID 51 (Q): N 119.394 119.394 119.062 0.332 RESID 51 (Q): HA 4.063 4.063 4.067 -0.004 RESID 51 (Q): CA 60.010 60.010 59.052 0.958 RESID 51 (Q): CB 29.770 29.770 29.064 0.707 RESID 51 (Q): H 7.685 7.685 7.695 -0.010 RESID 52 (I): N 122.006 122.006 119.269 2.737 RESID 52 (I): HA 3.454 3.454 3.704 -0.250 RESID 52 (I): CA 66.300 66.300 65.560 0.740 RESID 52 (I): CB 38.900 38.900 37.410 1.490 RESID 52 (I): H 8.293 8.293 8.809 -0.516 RESID 53 (K): N 121.163 121.163 120.300 0.863 RESID 53 (K): HA 4.171 4.171 3.977 0.194 RESID 53 (K): CA 59.050 59.050 60.283 -1.233 RESID 53 (K): CB 31.930 31.930 32.267 -0.336 RESID 53 (K): H 8.169 8.169 7.835 0.334 RESID 54 (N): N 117.219 117.219 118.150 -0.931 RESID 54 (N): HA 4.483 4.483 4.463 0.020 RESID 54 (N): CA 56.610 56.610 55.810 0.800 RESID 54 (N): CB 38.440 38.440 37.656 0.784 RESID 54 (N): H 8.171 8.171 7.953 0.218 RESID 55 (L): N 123.907 123.907 121.377 2.530 RESID 55 (L): HA 4.205 4.205 4.078 0.127 RESID 55 (L): CA 58.840 58.840 58.324 0.516 RESID 55 (L): CB 42.070 42.070 41.666 0.404 RESID 55 (L): H 7.702 7.702 7.982 -0.280 RESID 56 (E): N 121.779 121.779 120.468 1.311 RESID 56 (E): HA 3.702 3.702 4.012 -0.310 RESID 56 (E): CA 61.450 61.450 59.905 1.545 RESID 56 (E): CB 30.330 30.330 29.672 0.658 RESID 56 (E): H 8.442 8.442 7.898 0.544 RESID 57 (I): N 119.133 119.133 119.116 0.017 RESID 57 (I): HA 3.883 3.883 3.748 0.135 RESID 57 (I): CA 65.550 65.550 64.885 0.665 RESID 57 (I): CB 38.950 38.950 37.818 1.132 RESID 57 (I): H 8.531 8.531 8.238 0.293 RESID 58 (S): N 118.622 118.622 116.129 2.493 RESID 58 (S): HA 4.322 4.322 4.080 0.242 RESID 58 (S): CA 62.940 62.940 62.135 0.805 RESID 58 (S): CB 63.500 63.500 63.041 0.459 RESID 58 (S): H 8.027 8.027 7.771 0.256 RESID 59 (I): N 126.416 126.416 121.455 4.961 RESID 59 (I): HA 3.628 3.628 3.621 0.007 RESID 59 (I): CA 66.910 66.910 66.180 0.730 RESID 59 (I): CB 39.160 39.160 37.686 1.474 RESID 59 (I): H 8.543 8.543 8.406 0.137 RESID 60 (D): N 121.563 121.563 119.593 1.970 RESID 60 (D): HA 4.407 4.407 4.228 0.179 RESID 60 (D): CA 58.280 58.280 57.252 1.028 RESID 60 (D): CB 40.760 40.760 41.339 -0.579 RESID 60 (D): H 8.406 8.406 7.885 0.521 RESID 61 (A): N 123.500 123.500 122.810 0.690 RESID 61 (A): HA 4.202 4.202 4.051 0.151 RESID 61 (A): CA 55.710 55.710 55.139 0.570 RESID 61 (A): CB 18.660 18.660 18.382 0.278 RESID 61 (A): H 8.538 8.538 8.113 0.425 RESID 62 (L): N 121.942 121.942 119.675 2.267 RESID 62 (L): HA 4.294 4.294 3.876 0.418 RESID 62 (L): CA 58.660 58.660 58.717 -0.057 RESID 62 (L): CB 41.140 41.140 41.842 -0.702 RESID 62 (L): H 7.801 7.801 7.743 0.058 RESID 63 (M): N 118.068 118.068 118.617 -0.549 RESID 63 (M): HA 3.945 3.945 3.877 0.068 RESID 63 (M): CA 60.330 60.330 59.305 1.025 RESID 63 (M): CB 33.110 33.110 32.452 0.658 RESID 63 (M): H 8.261 8.261 7.813 0.448 RESID 64 (A): N 120.428 120.428 118.782 1.646 RESID 64 (A): HA 4.101 4.101 4.054 0.047 RESID 64 (A): CA 55.770 55.770 55.027 0.743 RESID 64 (A): CB 18.770 18.770 18.087 0.683 RESID 64 (A): H 8.045 8.045 7.977 0.068 RESID 65 (K): N 121.947 121.947 118.528 3.419 RESID 65 (K): HA 4.039 4.039 4.258 -0.219 RESID 65 (K): CA 60.520 60.520 58.718 1.802 RESID 65 (K): CB 33.680 33.680 32.741 0.939 RESID 65 (K): H 8.063 8.063 7.878 0.185 RESID 66 (I): N 121.189 121.189 119.495 1.694 RESID 66 (I): HA 3.750 3.750 3.934 -0.184 RESID 66 (I): CA 65.740 65.740 62.720 3.020 RESID 66 (I): CB 39.120 39.120 37.223 1.897 RESID 66 (I): H 8.437 8.437 8.347 0.090 RESID 67 (K): N 117.119 117.119 117.872 -0.753 RESID 67 (K): HA 4.136 4.136 4.380 -0.244 RESID 67 (K): CA 59.210 59.210 57.833 1.377 RESID 67 (K): CB 33.680 33.680 33.318 0.362 RESID 67 (K): H 7.622 7.622 7.841 -0.219 RESID 68 (S): N 111.824 111.824 114.858 -3.034 RESID 68 (S): HA 4.602 4.602 4.576 0.026 RESID 68 (S): CA 59.960 59.960 58.572 1.388 RESID 68 (S): CB 65.750 65.750 62.806 2.944 RESID 68 (S): H 7.750 7.750 7.835 -0.085 RESID 69 (T): N 115.916 115.916 111.548 4.368 RESID 69 (T): HA 4.596 4.596 4.304 0.292 RESID 69 (T): CA 62.460 62.460 62.008 0.452 RESID 69 (T): CB 71.650 71.650 69.646 2.004 RESID 69 (T): H 7.972 7.972 7.156 0.816 RESID 70 (M): N 121.343 121.343 123.130 -1.787 RESID 70 (M): HA 4.551 4.551 4.401 0.150 RESID 70 (M): CA 56.050 56.050 55.017 1.033 RESID 70 (M): CB 32.500 32.500 31.599 0.901 RESID 70 (M): H 8.306 8.306 8.625 -0.319 RESID 71 (M): N 123.196 123.196 122.040 1.156 RESID 71 (M): HA 4.706 4.706 4.498 0.208 RESID 71 (M): CA 55.860 55.860 54.986 0.874 RESID 71 (M): CB 37.620 37.620 33.149 4.471 RESID 71 (M): H 8.114 8.114 7.792 0.322 RESID 72 (T): N 113.158 113.158 117.814 -4.656 RESID 72 (T): HA 4.483 4.483 4.503 -0.020 RESID 72 (T): CA 61.080 61.080 61.382 -0.302 RESID 72 (T): CB 71.670 71.670 69.686 1.984 RESID 72 (T): H 8.486 8.486 8.300 0.186 RESID 73 (R): N 121.911 121.911 126.104 -4.193 RESID 73 (R): HA 3.909 3.909 3.896 0.013 RESID 73 (R): CA 60.520 60.520 59.492 1.028 RESID 73 (R): CB 30.330 30.330 29.388 0.942 RESID 73 (R): H 8.961 8.961 8.908 0.053 RESID 74 (E): N 118.955 118.955 119.108 -0.153 RESID 74 (E): HA 4.032 4.032 4.011 0.021 RESID 74 (E): CA 60.890 60.890 59.754 1.136 RESID 74 (E): CB 29.960 29.960 28.980 0.980 RESID 74 (E): H 8.833 8.833 8.823 0.010 RESID 75 (Q): N 121.077 121.077 117.949 3.128 RESID 75 (Q): HA 3.990 3.990 4.114 -0.124 RESID 75 (Q): CA 59.400 59.400 58.530 0.870 RESID 75 (Q): CB 29.390 29.390 28.377 1.013 RESID 75 (Q): H 7.801 7.801 7.635 0.166 RESID 76 (I): N 120.016 120.016 119.630 0.386 RESID 76 (I): HA 3.429 3.429 4.194 -0.765 RESID 76 (I): CA 66.860 66.860 62.481 4.379 RESID 76 (I): CB 38.710 38.710 36.754 1.956 RESID 76 (I): H 8.250 8.250 7.566 0.684 RESID 77 (Q): N 119.153 119.153 120.318 -1.165 RESID 77 (Q): HA 3.767 3.767 4.014 -0.247 RESID 77 (Q): CA 59.770 59.770 59.218 0.552 RESID 77 (Q): CB 29.080 29.080 28.339 0.741 RESID 77 (Q): H 8.295 8.295 8.232 0.063 RESID 78 (K): N 118.200 118.200 119.352 -1.152 RESID 78 (K): HA 4.154 4.154 4.040 0.114 RESID 78 (K): CA 60.150 60.150 59.509 0.641 RESID 78 (K): CB 33.310 33.310 32.414 0.896 RESID 78 (K): H 7.839 7.839 7.803 0.036 RESID 79 (E): N 120.133 120.133 119.404 0.729 RESID 79 (E): HA 4.142 4.142 4.009 0.133 RESID 79 (E): CA 60.330 60.330 59.416 0.915 RESID 79 (E): CB 30.610 30.610 29.478 1.132 RESID 79 (E): H 7.899 7.899 7.944 -0.045 RESID 80 (Y): N 122.505 122.505 119.720 2.785 RESID 80 (Y): HA 3.942 3.942 4.187 -0.245 RESID 80 (Y): CA 62.760 62.760 61.765 0.995 RESID 80 (Y): CB 39.470 39.470 38.559 0.911 RESID 80 (Y): H 9.023 9.023 8.207 0.816 RESID 81 (D): N 120.497 120.497 119.729 0.768 RESID 81 (D): HA 4.217 4.217 4.388 -0.171 RESID 81 (D): CA 58.100 58.100 58.019 0.081 RESID 81 (D): CB 40.640 40.640 40.472 0.168 RESID 81 (D): H 9.089 9.089 7.775 1.314 RESID 82 (A): N 122.397 122.397 122.488 -0.091 RESID 82 (A): HA 4.187 4.187 4.105 0.082 RESID 82 (A): CA 55.830 55.830 55.148 0.682 RESID 82 (A): CB 18.920 18.920 18.390 0.530 RESID 82 (A): H 7.636 7.636 8.283 -0.647 RESID 83 (L): N 121.806 121.806 117.985 3.821 RESID 83 (L): HA 4.145 4.145 4.003 0.142 RESID 83 (L): CA 58.280 58.280 57.417 0.863 RESID 83 (L): CB 42.860 42.860 41.758 1.103 RESID 83 (L): H 7.727 7.727 7.623 0.104 RESID 84 (V): N 123.560 123.560 119.732 3.828 RESID 84 (V): HA 3.305 3.305 3.526 -0.221 RESID 84 (V): CA 68.040 68.040 66.660 1.379 RESID 84 (V): CB 32.190 32.190 31.197 0.993 RESID 84 (V): H 8.560 8.560 7.832 0.729 RESID 85 (K): N 121.398 121.398 120.134 1.264 RESID 85 (K): HA 4.092 4.092 4.045 0.047 RESID 85 (K): CA 60.250 60.250 59.400 0.850 RESID 85 (K): CB 32.760 32.760 31.907 0.853 RESID 85 (K): H 7.956 7.956 8.475 -0.519 RESID 86 (S): N 114.825 114.825 114.698 0.127 RESID 86 (S): HA 4.298 4.298 4.172 0.126 RESID 86 (S): CA 62.810 62.810 61.249 1.561 RESID 86 (S): CB 63.640 63.640 62.969 0.671 RESID 86 (S): H 8.284 8.284 7.905 0.379 RESID 87 (S): N 118.845 118.845 117.410 1.435 RESID 87 (S): HA 4.269 4.269 3.993 0.276 RESID 87 (S): CA 62.940 62.940 61.984 0.956 RESID 87 (S): CB 63.870 63.870 62.850 1.020 RESID 87 (S): H 8.421 8.421 8.362 0.059 RESID 88 (E): N 124.809 124.809 121.381 3.428 RESID 88 (E): HA 4.052 4.052 3.970 0.082 RESID 88 (E): CA 60.230 60.230 59.437 0.793 RESID 88 (E): CB 30.230 30.230 29.296 0.934 RESID 88 (E): H 8.376 8.376 7.947 0.429 RESID 89 (D): N 122.193 122.193 120.105 2.088 RESID 89 (D): HA 4.411 4.411 4.386 0.025 RESID 89 (D): CA 57.910 57.910 57.851 0.059 RESID 89 (D): CB 40.580 40.580 40.777 -0.197 RESID 89 (D): H 8.734 8.734 7.718 1.016 RESID 90 (L): N 123.280 123.280 121.428 1.852 RESID 90 (L): HA 4.290 4.290 3.845 0.445 RESID 90 (L): CA 58.560 58.560 58.294 0.266 RESID 90 (L): CB 42.030 42.030 41.700 0.330 RESID 90 (L): H 7.986 7.986 7.436 0.550 RESID 91 (L): N 120.488 120.488 118.901 1.587 RESID 91 (L): HA 3.838 3.838 3.720 0.118 RESID 91 (L): CA 59.200 59.200 58.334 0.866 RESID 91 (L): CB 41.510 41.510 41.001 0.509 RESID 91 (L): H 8.280 8.280 7.797 0.483 RESID 92 (S): N 113.817 113.817 115.426 -1.609 RESID 92 (S): HA 4.235 4.235 4.292 -0.057 RESID 92 (S): CA 62.200 62.200 61.720 0.480 RESID 92 (S): CB 63.440 63.440 62.670 0.770 RESID 92 (S): H 8.219 8.219 7.915 0.304 RESID 93 (A): N 124.902 124.902 124.356 0.546 RESID 93 (A): HA 4.166 4.166 4.101 0.065 RESID 93 (A): CA 55.860 55.860 54.853 1.007 RESID 93 (A): CB 18.760 18.760 18.311 0.449 RESID 93 (A): H 7.949 7.949 8.128 -0.179 RESID 94 (L): N 120.602 120.602 120.100 0.502 RESID 94 (L): HA 4.067 4.067 3.916 0.151 RESID 94 (L): CA 58.470 58.470 58.422 0.048 RESID 94 (L): CB 42.610 42.610 41.564 1.046 RESID 94 (L): H 8.587 8.587 8.257 0.330 RESID 95 (Q): N 119.525 119.525 118.632 0.893 RESID 95 (Q): HA 4.048 4.048 3.885 0.163 RESID 95 (Q): CA 59.590 59.590 59.971 -0.381 RESID 95 (Q): CB 28.840 28.840 28.322 0.518 RESID 95 (Q): H 8.561 8.561 8.616 -0.055 RESID 96 (K): N 121.075 121.075 118.557 2.518 RESID 96 (K): HA 4.137 4.137 3.969 0.168 RESID 96 (K): CA 60.050 60.050 59.121 0.929 RESID 96 (K): CB 32.940 32.940 32.010 0.930 RESID 96 (K): H 8.003 8.003 7.856 0.147 RESID 97 (K): N 121.415 121.415 120.915 0.500 RESID 97 (K): HA 4.125 4.125 4.009 0.116 RESID 97 (K): CA 59.970 59.970 59.928 0.042 RESID 97 (K): CB 33.120 33.120 32.542 0.578 RESID 97 (K): H 7.903 7.903 7.728 0.175 RESID 98 (K): N 121.081 121.081 118.215 2.866 RESID 98 (K): HA 3.982 3.982 4.025 -0.043 RESID 98 (K): CA 60.010 60.010 58.834 1.176 RESID 98 (K): CB 33.120 33.120 32.129 0.991 RESID 98 (K): H 8.202 8.202 8.257 -0.055 RESID 99 (Q): N 119.576 119.576 117.218 2.358 RESID 99 (Q): HA 4.124 4.124 4.147 -0.023 RESID 99 (Q): CA 59.810 59.810 57.811 1.999 RESID 99 (Q): CB 28.960 28.960 28.232 0.728 RESID 99 (Q): H 8.125 8.125 7.984 0.141 RESID 100 (Q): N 120.009 120.009 119.128 0.881 RESID 100 (Q): HA 4.121 4.121 4.143 -0.022 RESID 100 (Q): CA 59.590 59.590 56.842 2.748 RESID 100 (Q): CB 29.020 29.020 29.291 -0.271 RESID 100 (Q): H 8.341 8.341 7.600 0.741 RESID 101 (E): N 121.718 121.718 115.013 6.705 RESID 101 (E): HA 4.135 4.135 3.979 0.156 RESID 101 (E): CA 60.430 60.430 57.750 2.680 RESID 101 (E): CB 30.140 30.140 28.552 1.588 RESID 101 (E): H 8.275 8.275 7.866 0.409 RESID 102 (E): N 121.412 121.412 117.379 4.033 RESID 102 (E): HA 4.116 4.116 4.478 -0.362 RESID 102 (E): CA 59.960 59.960 55.768 4.192 RESID 102 (E): CB 30.290 30.290 32.656 -2.366 RESID 102 (E): H 8.330 8.330 8.102 0.228 N HA C CA CB H RESID 18 (P): ----- 0.132 ----- 1.127 0.417 ----- RESID 19 (G): ----- ----- ----- 0.579 ----- ----- RESID 20 (S): ----- -0.320 ----- 0.439 0.873 ----- RESID 21 (L): 0.828 0.128 ----- -0.253 1.246 0.732 RESID 22 (V): 1.816 0.152 ----- -0.930 1.116 -0.291 RESID 23 (K): 3.779 0.133 ----- -0.675 0.522 0.233 RESID 24 (V): 2.064 0.038 ----- 0.448 1.538 0.757 RESID 25 (G): 1.076 ----- ----- 0.238 ----- 0.024 RESID 26 (T): -2.963 0.272 ----- -0.153 1.055 0.197 RESID 27 (L): 1.326 0.137 ----- 0.263 0.882 -0.083 RESID 28 (K): -1.916 0.065 ----- 0.442 0.660 0.101 RESID 29 (K): 0.634 0.143 ----- -0.026 0.635 0.024 RESID 30 (R): -0.594 0.334 ----- 0.616 0.812 0.144 RESID 31 (L): -3.250 0.020 ----- 0.014 -0.504 -0.665 RESID 32 (D): 1.140 0.209 ----- 0.092 0.359 0.107 RESID 33 (K): -0.736 0.219 ----- -0.087 0.684 0.118 RESID 34 (F): 0.766 0.036 ----- 0.838 1.064 0.563 RESID 35 (N): -0.521 0.088 ----- 0.231 0.575 -0.004 RESID 36 (E): -0.583 0.077 ----- -0.005 0.889 0.179 RESID 37 (V): 1.143 0.053 ----- -0.023 0.852 -0.139 RESID 38 (V): 0.666 -0.080 ----- 0.872 0.571 0.033 RESID 39 (S): -2.670 -0.011 ----- 0.169 0.566 -0.717 RESID 40 (A): 0.959 0.081 ----- -0.264 1.368 -0.248 RESID 41 (L): 2.487 0.222 ----- -0.238 0.318 -0.054 RESID 42 (K): ----- 0.382 ----- 0.191 2.967 ----- RESID 43 (D): 4.846 -0.075 ----- 2.217 1.752 0.967 RESID 44 (G): -3.147 ----- ----- 0.492 ----- -0.125 RESID 45 (K): 0.362 -0.169 ----- 0.642 0.630 -0.237 RESID 46 (P): ----- -0.018 ----- 1.164 0.496 ----- RESID 47 (E): 2.030 0.136 ----- 0.986 1.431 -0.218 RESID 48 (V): -1.018 0.234 ----- 0.782 1.149 0.264 RESID 49 (N): 1.695 0.073 ----- 1.032 0.964 -0.140 RESID 50 (R): 0.284 0.061 ----- 0.192 0.573 -0.079 RESID 51 (Q): 0.332 -0.004 ----- 0.958 0.707 -0.010 RESID 52 (I): 2.737 -0.250 ----- 0.740 1.490 -0.516 RESID 53 (K): 0.863 0.194 ----- -1.233 -0.336 0.334 RESID 54 (N): -0.931 0.020 ----- 0.800 0.784 0.218 RESID 55 (L): 2.530 0.127 ----- 0.516 0.404 -0.280 RESID 56 (E): 1.311 -0.310 ----- 1.545 0.658 0.544 RESID 57 (I): 0.017 0.135 ----- 0.665 1.132 0.293 RESID 58 (S): 2.493 0.242 ----- 0.805 0.459 0.256 RESID 59 (I): 4.961 0.007 ----- 0.730 1.474 0.137 RESID 60 (D): 1.970 0.179 ----- 1.028 -0.579 0.521 RESID 61 (A): 0.690 0.151 ----- 0.570 0.278 0.425 RESID 62 (L): 2.267 0.418 ----- -0.057 -0.702 0.058 RESID 63 (M): -0.549 0.068 ----- 1.025 0.658 0.448 RESID 64 (A): 1.646 0.047 ----- 0.743 0.683 0.068 RESID 65 (K): 3.419 -0.219 ----- 1.802 0.939 0.185 RESID 66 (I): 1.694 -0.184 ----- 3.020 1.897 0.090 RESID 67 (K): -0.753 -0.244 ----- 1.377 0.362 -0.219 RESID 68 (S): -3.034 0.026 ----- 1.388 2.944 -0.085 RESID 69 (T): 4.368 0.292 ----- 0.452 2.004 0.816 RESID 70 (M): -1.787 0.150 ----- 1.033 0.901 -0.319 RESID 71 (M): 1.156 0.208 ----- 0.874 4.471 0.322 RESID 72 (T): -4.656 -0.020 ----- -0.302 1.984 0.186 RESID 73 (R): -4.193 0.013 ----- 1.028 0.942 0.053 RESID 74 (E): -0.153 0.021 ----- 1.136 0.980 0.010 RESID 75 (Q): 3.128 -0.124 ----- 0.870 1.013 0.166 RESID 76 (I): 0.386 -0.765 ----- 4.379 1.956 0.684 RESID 77 (Q): -1.165 -0.247 ----- 0.552 0.741 0.063 RESID 78 (K): -1.152 0.114 ----- 0.641 0.896 0.036 RESID 79 (E): 0.729 0.133 ----- 0.915 1.132 -0.045 RESID 80 (Y): 2.785 -0.245 ----- 0.995 0.911 0.816 RESID 81 (D): 0.768 -0.171 ----- 0.081 0.168 1.314 RESID 82 (A): -0.091 0.082 ----- 0.682 0.530 -0.647 RESID 83 (L): 3.821 0.142 ----- 0.863 1.103 0.104 RESID 84 (V): 3.828 -0.221 ----- 1.379 0.993 0.729 RESID 85 (K): 1.264 0.047 ----- 0.850 0.853 -0.519 RESID 86 (S): 0.127 0.126 ----- 1.561 0.671 0.379 RESID 87 (S): 1.435 0.276 ----- 0.956 1.020 0.059 RESID 88 (E): 3.428 0.082 ----- 0.793 0.934 0.429 RESID 89 (D): 2.088 0.025 ----- 0.059 -0.197 1.016 RESID 90 (L): 1.852 0.445 ----- 0.266 0.330 0.550 RESID 91 (L): 1.587 0.118 ----- 0.866 0.509 0.483 RESID 92 (S): -1.609 -0.057 ----- 0.480 0.770 0.304 RESID 93 (A): 0.546 0.065 ----- 1.007 0.449 -0.179 RESID 94 (L): 0.502 0.151 ----- 0.048 1.046 0.330 RESID 95 (Q): 0.893 0.163 ----- -0.381 0.518 -0.055 RESID 96 (K): 2.518 0.168 ----- 0.929 0.930 0.147 RESID 97 (K): 0.500 0.116 ----- 0.042 0.578 0.175 RESID 98 (K): 2.866 -0.043 ----- 1.176 0.991 -0.055 RESID 99 (Q): 2.358 -0.023 ----- 1.999 0.728 0.141 RESID 100 (Q): 0.881 -0.022 ----- 2.748 -0.271 0.741 RESID 101 (E): 6.705 0.156 ----- 2.680 1.588 0.409 RESID 102 (E): 4.033 -0.362 ----- 4.192 -2.366 0.228 DATA CS_STAT_INFO N RMS: 2.283 ppm Count: 81 Average Difference: -0.904 +/- 2.110 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 90 Average Difference: -0.060 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 86 Average Difference: -0.754 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 82 Average Difference: -0.848 +/- 0.825 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 81 Average Difference: -0.155 +/- 0.383 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 110.229 0.127 RESID 17 (G): CA 45.610 45.610 44.304 1.306 RESID 17 (G): H 8.065 8.065 7.949 0.116 RESID 18 (P): HA 4.393 4.393 4.370 0.023 RESID 18 (P): CA 64.670 64.670 63.016 1.654 RESID 18 (P): CB 32.700 32.700 32.693 0.007 RESID 19 (G): CA 46.730 46.730 45.365 1.365 RESID 20 (S): HA 4.192 4.192 4.428 -0.236 RESID 20 (S): CA 60.960 60.960 59.767 1.193 RESID 20 (S): CB 64.250 64.250 63.132 1.118 RESID 21 (L): N 122.731 122.731 121.274 1.457 RESID 21 (L): HA 4.120 4.120 3.987 0.133 RESID 21 (L): CA 57.720 57.720 58.071 -0.351 RESID 21 (L): CB 42.970 42.970 41.642 1.328 RESID 21 (L): H 8.052 8.052 8.027 0.025 RESID 22 (V): N 119.948 119.948 118.949 0.999 RESID 22 (V): HA 3.753 3.753 3.580 0.173 RESID 22 (V): CA 65.350 65.350 66.857 -1.507 RESID 22 (V): CB 32.600 32.600 31.818 0.782 RESID 22 (V): H 7.676 7.676 7.533 0.143 RESID 23 (K): N 122.400 122.400 119.024 3.376 RESID 23 (K): HA 4.187 4.187 4.190 -0.003 RESID 23 (K): CA 58.830 58.830 59.374 -0.544 RESID 23 (K): CB 32.560 32.560 32.480 0.081 RESID 23 (K): H 7.830 7.830 7.580 0.250 RESID 24 (V): N 121.205 121.205 119.390 1.815 RESID 24 (V): HA 3.826 3.826 3.698 0.128 RESID 24 (V): CA 66.860 66.860 66.269 0.591 RESID 24 (V): CB 32.450 32.450 30.757 1.693 RESID 24 (V): H 8.194 8.194 7.973 0.221 RESID 25 (G): N 107.900 107.900 106.906 0.994 RESID 25 (G): CA 47.660 47.660 47.514 0.146 RESID 25 (G): H 8.446 8.446 8.758 -0.312 RESID 26 (T): N 116.800 116.800 119.301 -2.501 RESID 26 (T): HA 4.109 4.109 3.898 0.211 RESID 26 (T): CA 66.300 66.300 66.505 -0.205 RESID 26 (T): CB 69.690 69.690 68.658 1.032 RESID 26 (T): H 7.992 7.992 7.660 0.332 RESID 27 (L): N 123.983 123.983 122.831 1.152 RESID 27 (L): HA 4.127 4.127 3.905 0.223 RESID 27 (L): CA 58.470 58.470 58.148 0.322 RESID 27 (L): CB 42.810 42.810 41.686 1.124 RESID 27 (L): H 7.934 7.934 7.930 0.004 RESID 28 (K): N 117.513 117.513 118.924 -1.411 RESID 28 (K): HA 3.903 3.903 3.785 0.118 RESID 28 (K): CA 60.150 60.150 59.715 0.435 RESID 28 (K): CB 32.730 32.730 31.910 0.820 RESID 28 (K): H 7.824 7.824 7.819 0.005 RESID 29 (K): N 119.275 119.275 118.336 0.939 RESID 29 (K): HA 4.151 4.151 4.009 0.142 RESID 29 (K): CA 59.460 59.460 59.165 0.295 RESID 29 (K): CB 32.750 32.750 32.259 0.491 RESID 29 (K): H 7.685 7.685 7.695 -0.010 RESID 30 (R): N 119.090 119.090 119.739 -0.649 RESID 30 (R): HA 4.060 4.060 3.792 0.268 RESID 30 (R): CA 59.030 59.030 58.022 1.008 RESID 30 (R): CB 30.510 30.510 29.312 1.198 RESID 30 (R): H 7.709 7.709 7.298 0.411 RESID 31 (L): N 118.473 118.473 120.706 -2.233 RESID 31 (L): HA 3.977 3.977 4.037 -0.060 RESID 31 (L): CA 58.080 58.080 58.604 -0.524 RESID 31 (L): CB 41.320 41.320 41.771 -0.451 RESID 31 (L): H 7.595 7.595 8.141 -0.546 RESID 32 (D): N 120.020 120.020 119.001 1.019 RESID 32 (D): HA 4.439 4.439 4.231 0.208 RESID 32 (D): CA 57.980 57.980 57.699 0.281 RESID 32 (D): CB 40.880 40.880 40.703 0.177 RESID 32 (D): H 7.858 7.858 7.758 0.100 RESID 33 (K): N 119.708 119.708 120.447 -0.739 RESID 33 (K): HA 4.198 4.198 3.959 0.239 RESID 33 (K): CA 58.470 58.470 58.507 -0.037 RESID 33 (K): CB 32.190 32.190 31.586 0.604 RESID 33 (K): H 7.564 7.564 7.328 0.236 RESID 34 (F): N 118.256 118.256 117.559 0.697 RESID 34 (F): HA 4.251 4.251 4.216 0.035 RESID 34 (F): CA 60.710 60.710 60.104 0.606 RESID 34 (F): CB 38.750 38.750 37.661 1.089 RESID 34 (F): H 7.884 7.884 7.345 0.539 RESID 35 (N): N 117.779 117.779 117.989 -0.210 RESID 35 (N): HA 4.460 4.460 4.437 0.023 RESID 35 (N): CA 57.350 57.350 56.944 0.406 RESID 35 (N): CB 39.000 39.000 38.080 0.920 RESID 35 (N): H 8.054 8.054 8.309 -0.255 RESID 36 (E): N 120.312 120.312 120.649 -0.337 RESID 36 (E): HA 4.106 4.106 4.054 0.052 RESID 36 (E): CA 59.770 59.770 59.795 -0.025 RESID 36 (E): CB 30.510 30.510 29.686 0.824 RESID 36 (E): H 7.983 7.983 7.842 0.141 RESID 37 (V): N 119.756 119.756 119.491 0.265 RESID 37 (V): HA 3.842 3.842 3.768 0.074 RESID 37 (V): CA 66.110 66.110 65.780 0.330 RESID 37 (V): CB 32.680 32.680 30.883 1.797 RESID 37 (V): H 7.670 7.670 7.844 -0.174 RESID 38 (V): N 118.300 118.300 119.895 -1.595 RESID 38 (V): HA 3.677 3.677 3.688 -0.011 RESID 38 (V): CA 66.550 66.550 66.538 0.012 RESID 38 (V): CB 32.480 32.480 30.875 1.605 RESID 38 (V): H 8.159 8.159 8.383 -0.224 RESID 39 (S): N 113.952 113.952 116.049 -2.097 RESID 39 (S): HA 4.170 4.170 4.151 0.019 RESID 39 (S): CA 61.880 61.880 61.822 0.058 RESID 39 (S): CB 63.740 63.740 62.930 0.810 RESID 39 (S): H 7.773 7.773 8.550 -0.777 RESID 40 (A): N 122.572 122.572 122.972 -0.400 RESID 40 (A): HA 4.425 4.425 4.361 0.064 RESID 40 (A): CA 52.880 52.880 53.971 -1.091 RESID 40 (A): CB 20.450 20.450 18.373 2.077 RESID 40 (A): H 7.436 7.436 7.765 -0.329 RESID 41 (L): N 120.677 120.677 117.708 2.969 RESID 41 (L): HA 4.381 4.381 4.082 0.299 RESID 41 (L): CA 55.860 55.860 56.486 -0.626 RESID 41 (L): CB 43.190 43.190 42.527 0.663 RESID 41 (L): H 7.499 7.499 7.165 0.334 RESID 42 (K): HA 4.285 4.285 4.015 0.270 RESID 42 (K): CA 58.250 58.250 57.788 0.463 RESID 42 (K): CB 33.870 33.870 31.093 2.777 RESID 43 (D): N 120.989 120.989 118.235 2.754 RESID 43 (D): HA 4.801 4.801 4.767 0.034 RESID 43 (D): CA 54.560 54.560 53.555 1.005 RESID 43 (D): CB 43.440 43.440 43.349 0.091 RESID 43 (D): H 8.513 8.513 7.829 0.684 RESID 44 (G): N 108.379 108.379 110.622 -2.243 RESID 44 (G): CA 46.540 46.540 45.900 0.640 RESID 44 (G): H 8.425 8.425 8.644 -0.219 RESID 45 (K): N 119.932 119.932 120.073 -0.141 RESID 45 (K): HA 4.079 4.079 4.081 -0.002 RESID 45 (K): CA 60.520 60.520 60.435 0.085 RESID 45 (K): CB 31.070 31.070 30.358 0.712 RESID 45 (K): H 8.269 8.269 8.527 -0.258 RESID 46 (P): HA 4.308 4.308 4.426 -0.118 RESID 46 (P): CA 67.040 67.040 65.794 1.246 RESID 46 (P): CB 31.820 31.820 31.331 0.489 RESID 47 (E): N 118.526 118.526 118.115 0.411 RESID 47 (E): HA 4.133 4.133 4.050 0.083 RESID 47 (E): CA 60.170 60.170 59.674 0.496 RESID 47 (E): CB 29.910 29.910 29.514 0.396 RESID 47 (E): H 8.189 8.189 8.163 0.026 RESID 48 (V): N 120.183 120.183 120.588 -0.405 RESID 48 (V): HA 3.912 3.912 3.711 0.201 RESID 48 (V): CA 66.300 66.300 65.817 0.483 RESID 48 (V): CB 32.360 32.360 31.696 0.664 RESID 48 (V): H 7.744 7.744 8.440 -0.696 RESID 49 (N): N 119.700 119.700 117.812 1.888 RESID 49 (N): HA 4.450 4.450 4.464 -0.014 RESID 49 (N): CA 57.050 57.050 55.926 1.124 RESID 49 (N): CB 38.650 38.650 37.563 1.087 RESID 49 (N): H 8.582 8.582 8.821 -0.239 RESID 50 (R): N 121.009 121.009 120.890 0.119 RESID 50 (R): HA 4.137 4.137 4.077 0.060 RESID 50 (R): CA 59.770 59.770 59.161 0.609 RESID 50 (R): CB 30.770 30.770 30.169 0.601 RESID 50 (R): H 7.848 7.848 7.740 0.108 RESID 51 (Q): N 119.394 119.394 119.268 0.126 RESID 51 (Q): HA 4.063 4.063 4.088 -0.025 RESID 51 (Q): CA 60.010 60.010 58.882 1.128 RESID 51 (Q): CB 29.770 29.770 28.966 0.804 RESID 51 (Q): H 7.685 7.685 7.726 -0.041 RESID 52 (I): N 122.006 122.006 119.760 2.246 RESID 52 (I): HA 3.454 3.454 3.686 -0.232 RESID 52 (I): CA 66.300 66.300 65.186 1.113 RESID 52 (I): CB 38.900 38.900 37.536 1.364 RESID 52 (I): H 8.293 8.293 8.829 -0.536 RESID 53 (K): N 121.163 121.163 120.725 0.438 RESID 53 (K): HA 4.171 4.171 3.967 0.204 RESID 53 (K): CA 59.050 59.050 60.040 -0.990 RESID 53 (K): CB 31.930 31.930 32.222 -0.292 RESID 53 (K): H 8.169 8.169 7.800 0.369 RESID 54 (N): N 117.219 117.219 118.123 -0.904 RESID 54 (N): HA 4.483 4.483 4.420 0.063 RESID 54 (N): CA 56.610 56.610 55.997 0.613 RESID 54 (N): CB 38.440 38.440 38.071 0.369 RESID 54 (N): H 8.171 8.171 7.895 0.276 RESID 55 (L): N 123.907 123.907 120.263 3.644 RESID 55 (L): HA 4.205 4.205 4.056 0.149 RESID 55 (L): CA 58.840 58.840 58.397 0.443 RESID 55 (L): CB 42.070 42.070 41.731 0.339 RESID 55 (L): H 7.702 7.702 7.838 -0.136 RESID 56 (E): N 121.779 121.779 119.887 1.892 RESID 56 (E): HA 3.702 3.702 3.943 -0.241 RESID 56 (E): CA 61.450 61.450 59.468 1.982 RESID 56 (E): CB 30.330 30.330 29.018 1.312 RESID 56 (E): H 8.442 8.442 8.156 0.286 RESID 57 (I): N 119.133 119.133 120.451 -1.318 RESID 57 (I): HA 3.883 3.883 3.705 0.178 RESID 57 (I): CA 65.550 65.550 65.077 0.473 RESID 57 (I): CB 38.950 38.950 37.661 1.289 RESID 57 (I): H 8.531 8.531 8.084 0.447 RESID 58 (S): N 118.622 118.622 116.652 1.970 RESID 58 (S): HA 4.322 4.322 4.030 0.292 RESID 58 (S): CA 62.940 62.940 62.224 0.716 RESID 58 (S): CB 63.500 63.500 63.105 0.395 RESID 58 (S): H 8.027 8.027 7.565 0.462 RESID 59 (I): N 126.416 126.416 122.015 4.401 RESID 59 (I): HA 3.628 3.628 3.556 0.072 RESID 59 (I): CA 66.910 66.910 65.813 1.097 RESID 59 (I): CB 39.160 39.160 37.698 1.462 RESID 59 (I): H 8.543 8.543 8.335 0.208 RESID 60 (D): N 121.563 121.563 119.637 1.926 RESID 60 (D): HA 4.407 4.407 4.291 0.116 RESID 60 (D): CA 58.280 58.280 57.534 0.746 RESID 60 (D): CB 40.760 40.760 40.884 -0.124 RESID 60 (D): H 8.406 8.406 7.848 0.558 RESID 61 (A): N 123.500 123.500 122.615 0.885 RESID 61 (A): HA 4.202 4.202 4.042 0.160 RESID 61 (A): CA 55.710 55.710 55.118 0.592 RESID 61 (A): CB 18.660 18.660 18.401 0.258 RESID 61 (A): H 8.538 8.538 7.964 0.574 RESID 62 (L): N 121.942 121.942 119.717 2.225 RESID 62 (L): HA 4.294 4.294 3.872 0.422 RESID 62 (L): CA 58.660 58.660 58.723 -0.063 RESID 62 (L): CB 41.140 41.140 41.797 -0.657 RESID 62 (L): H 7.801 7.801 7.757 0.044 RESID 63 (M): N 118.068 118.068 118.662 -0.594 RESID 63 (M): HA 3.945 3.945 3.875 0.070 RESID 63 (M): CA 60.330 60.330 59.243 1.087 RESID 63 (M): CB 33.110 33.110 32.424 0.686 RESID 63 (M): H 8.261 8.261 7.808 0.453 RESID 64 (A): N 120.428 120.428 118.804 1.624 RESID 64 (A): HA 4.101 4.101 4.055 0.046 RESID 64 (A): CA 55.770 55.770 55.044 0.726 RESID 64 (A): CB 18.770 18.770 18.094 0.676 RESID 64 (A): H 8.045 8.045 7.995 0.050 RESID 65 (K): N 121.947 121.947 117.998 3.949 RESID 65 (K): HA 4.039 4.039 4.303 -0.264 RESID 65 (K): CA 60.520 60.520 58.656 1.864 RESID 65 (K): CB 33.680 33.680 32.750 0.930 RESID 65 (K): H 8.063 8.063 7.855 0.208 RESID 66 (I): N 121.189 121.189 118.689 2.500 RESID 66 (I): HA 3.750 3.750 3.896 -0.146 RESID 66 (I): CA 65.740 65.740 62.562 3.178 RESID 66 (I): CB 39.120 39.120 37.442 1.678 RESID 66 (I): H 8.437 8.437 8.260 0.177 RESID 67 (K): N 117.119 117.119 118.121 -1.002 RESID 67 (K): HA 4.136 4.136 4.352 -0.216 RESID 67 (K): CA 59.210 59.210 57.624 1.586 RESID 67 (K): CB 33.680 33.680 33.150 0.530 RESID 67 (K): H 7.622 7.622 7.799 -0.177 RESID 68 (S): N 111.824 111.824 114.403 -2.579 RESID 68 (S): HA 4.602 4.602 4.546 0.056 RESID 68 (S): CA 59.960 59.960 58.459 1.501 RESID 68 (S): CB 65.750 65.750 62.979 2.771 RESID 68 (S): H 7.750 7.750 7.789 -0.039 RESID 69 (T): N 115.916 115.916 111.649 4.267 RESID 69 (T): HA 4.596 4.596 4.287 0.309 RESID 69 (T): CA 62.460 62.460 61.576 0.884 RESID 69 (T): CB 71.650 71.650 69.755 1.895 RESID 69 (T): H 7.972 7.972 7.109 0.863 RESID 70 (M): N 121.343 121.343 122.969 -1.626 RESID 70 (M): HA 4.551 4.551 4.546 0.005 RESID 70 (M): CA 56.050 56.050 54.096 1.954 RESID 70 (M): CB 32.500 32.500 31.327 1.173 RESID 70 (M): H 8.306 8.306 8.576 -0.270 RESID 71 (M): N 123.196 123.196 122.950 0.246 RESID 71 (M): HA 4.706 4.706 4.608 0.098 RESID 71 (M): CA 55.860 55.860 53.954 1.906 RESID 71 (M): CB 37.620 37.620 33.665 3.955 RESID 71 (M): H 8.114 8.114 7.918 0.196 RESID 72 (T): N 113.158 113.158 118.141 -4.983 RESID 72 (T): HA 4.483 4.483 4.461 0.022 RESID 72 (T): CA 61.080 61.080 62.528 -1.448 RESID 72 (T): CB 71.670 71.670 69.862 1.808 RESID 72 (T): H 8.486 8.486 8.415 0.071 RESID 73 (R): N 121.911 121.911 125.503 -3.592 RESID 73 (R): HA 3.909 3.909 3.938 -0.029 RESID 73 (R): CA 60.520 60.520 60.388 0.133 RESID 73 (R): CB 30.330 30.330 30.188 0.142 RESID 73 (R): H 8.961 8.961 8.848 0.113 RESID 74 (E): N 118.955 118.955 118.586 0.369 RESID 74 (E): HA 4.032 4.032 4.000 0.032 RESID 74 (E): CA 60.890 60.890 59.969 0.920 RESID 74 (E): CB 29.960 29.960 29.171 0.789 RESID 74 (E): H 8.833 8.833 8.725 0.108 RESID 75 (Q): N 121.077 121.077 118.390 2.687 RESID 75 (Q): HA 3.990 3.990 4.111 -0.121 RESID 75 (Q): CA 59.400 59.400 58.809 0.591 RESID 75 (Q): CB 29.390 29.390 28.445 0.945 RESID 75 (Q): H 7.801 7.801 7.746 0.055 RESID 76 (I): N 120.016 120.016 119.931 0.085 RESID 76 (I): HA 3.429 3.429 3.889 -0.460 RESID 76 (I): CA 66.860 66.860 63.779 3.081 RESID 76 (I): CB 38.710 38.710 36.780 1.930 RESID 76 (I): H 8.250 8.250 7.598 0.652 RESID 77 (Q): N 119.153 119.153 119.797 -0.644 RESID 77 (Q): HA 3.767 3.767 3.968 -0.201 RESID 77 (Q): CA 59.770 59.770 59.217 0.553 RESID 77 (Q): CB 29.080 29.080 28.497 0.583 RESID 77 (Q): H 8.295 8.295 8.215 0.080 RESID 78 (K): N 118.200 118.200 119.892 -1.692 RESID 78 (K): HA 4.154 4.154 4.062 0.092 RESID 78 (K): CA 60.150 60.150 59.411 0.739 RESID 78 (K): CB 33.310 33.310 32.269 1.041 RESID 78 (K): H 7.839 7.839 7.856 -0.017 RESID 79 (E): N 120.133 120.133 118.404 1.729 RESID 79 (E): HA 4.142 4.142 4.017 0.125 RESID 79 (E): CA 60.330 60.330 59.487 0.843 RESID 79 (E): CB 30.610 30.610 29.419 1.191 RESID 79 (E): H 7.899 7.899 7.956 -0.057 RESID 80 (Y): N 122.505 122.505 119.682 2.823 RESID 80 (Y): HA 3.942 3.942 4.228 -0.286 RESID 80 (Y): CA 62.760 62.760 61.312 1.448 RESID 80 (Y): CB 39.470 39.470 38.395 1.075 RESID 80 (Y): H 9.023 9.023 8.015 1.008 RESID 81 (D): N 120.497 120.497 119.898 0.599 RESID 81 (D): HA 4.217 4.217 4.414 -0.197 RESID 81 (D): CA 58.100 58.100 57.572 0.528 RESID 81 (D): CB 40.640 40.640 40.546 0.094 RESID 81 (D): H 9.089 9.089 8.025 1.064 RESID 82 (A): N 122.397 122.397 122.534 -0.137 RESID 82 (A): HA 4.187 4.187 4.114 0.073 RESID 82 (A): CA 55.830 55.830 55.222 0.608 RESID 82 (A): CB 18.920 18.920 18.447 0.473 RESID 82 (A): H 7.636 7.636 8.237 -0.601 RESID 83 (L): N 121.806 121.806 118.271 3.535 RESID 83 (L): HA 4.145 4.145 4.069 0.076 RESID 83 (L): CA 58.280 58.280 57.695 0.585 RESID 83 (L): CB 42.860 42.860 41.896 0.964 RESID 83 (L): H 7.727 7.727 7.706 0.021 RESID 84 (V): N 123.560 123.560 120.227 3.333 RESID 84 (V): HA 3.305 3.305 3.666 -0.361 RESID 84 (V): CA 68.040 68.040 66.877 1.163 RESID 84 (V): CB 32.190 32.190 31.160 1.030 RESID 84 (V): H 8.560 8.560 7.924 0.636 RESID 85 (K): N 121.398 121.398 121.514 -0.116 RESID 85 (K): HA 4.092 4.092 4.230 -0.138 RESID 85 (K): CA 60.250 60.250 59.822 0.428 RESID 85 (K): CB 32.760 32.760 32.213 0.547 RESID 85 (K): H 7.956 7.956 8.760 -0.804 RESID 86 (S): N 114.825 114.825 113.602 1.223 RESID 86 (S): HA 4.298 4.298 4.169 0.129 RESID 86 (S): CA 62.810 62.810 61.769 1.041 RESID 86 (S): CB 63.640 63.640 63.025 0.615 RESID 86 (S): H 8.284 8.284 7.866 0.418 RESID 87 (S): N 118.845 118.845 117.363 1.482 RESID 87 (S): HA 4.269 4.269 3.933 0.336 RESID 87 (S): CA 62.940 62.940 61.078 1.863 RESID 87 (S): CB 63.870 63.870 62.935 0.935 RESID 87 (S): H 8.421 8.421 7.998 0.423 RESID 88 (E): N 124.809 124.809 121.763 3.046 RESID 88 (E): HA 4.052 4.052 3.889 0.163 RESID 88 (E): CA 60.230 60.230 59.636 0.594 RESID 88 (E): CB 30.230 30.230 29.523 0.707 RESID 88 (E): H 8.376 8.376 8.114 0.262 RESID 89 (D): N 122.193 122.193 120.088 2.105 RESID 89 (D): HA 4.411 4.411 4.373 0.038 RESID 89 (D): CA 57.910 57.910 57.743 0.167 RESID 89 (D): CB 40.580 40.580 40.722 -0.142 RESID 89 (D): H 8.734 8.734 7.776 0.958 RESID 90 (L): N 123.280 123.280 121.328 1.952 RESID 90 (L): HA 4.290 4.290 3.935 0.355 RESID 90 (L): CA 58.560 58.560 58.129 0.431 RESID 90 (L): CB 42.030 42.030 41.671 0.359 RESID 90 (L): H 7.986 7.986 7.462 0.524 RESID 91 (L): N 120.488 120.488 119.475 1.013 RESID 91 (L): HA 3.838 3.838 3.888 -0.050 RESID 91 (L): CA 59.200 59.200 57.915 1.285 RESID 91 (L): CB 41.510 41.510 41.109 0.401 RESID 91 (L): H 8.280 8.280 7.774 0.506 RESID 92 (S): N 113.817 113.817 114.910 -1.093 RESID 92 (S): HA 4.235 4.235 4.075 0.160 RESID 92 (S): CA 62.200 62.200 62.100 0.100 RESID 92 (S): CB 63.440 63.440 62.745 0.695 RESID 92 (S): H 8.219 8.219 7.902 0.317 RESID 93 (A): N 124.902 124.902 124.768 0.134 RESID 93 (A): HA 4.166 4.166 4.131 0.035 RESID 93 (A): CA 55.860 55.860 54.970 0.890 RESID 93 (A): CB 18.760 18.760 18.318 0.442 RESID 93 (A): H 7.949 7.949 8.037 -0.088 RESID 94 (L): N 120.602 120.602 119.127 1.475 RESID 94 (L): HA 4.067 4.067 3.927 0.140 RESID 94 (L): CA 58.470 58.470 58.340 0.130 RESID 94 (L): CB 42.610 42.610 41.482 1.128 RESID 94 (L): H 8.587 8.587 8.464 0.123 RESID 95 (Q): N 119.525 119.525 118.589 0.936 RESID 95 (Q): HA 4.048 4.048 4.008 0.040 RESID 95 (Q): CA 59.590 59.590 59.140 0.450 RESID 95 (Q): CB 28.840 28.840 28.173 0.667 RESID 95 (Q): H 8.561 8.561 8.486 0.075 RESID 96 (K): N 121.075 121.075 119.408 1.667 RESID 96 (K): HA 4.137 4.137 4.098 0.039 RESID 96 (K): CA 60.050 60.050 59.270 0.780 RESID 96 (K): CB 32.940 32.940 31.971 0.969 RESID 96 (K): H 8.003 8.003 7.853 0.150 RESID 97 (K): N 121.415 121.415 120.300 1.115 RESID 97 (K): HA 4.125 4.125 3.998 0.127 RESID 97 (K): CA 59.970 59.970 59.799 0.171 RESID 97 (K): CB 33.120 33.120 32.508 0.612 RESID 97 (K): H 7.903 7.903 7.783 0.120 RESID 98 (K): N 121.081 121.081 119.082 1.999 RESID 98 (K): HA 3.982 3.982 4.041 -0.059 RESID 98 (K): CA 60.010 60.010 59.057 0.952 RESID 98 (K): CB 33.120 33.120 31.932 1.188 RESID 98 (K): H 8.202 8.202 7.780 0.422 RESID 99 (Q): N 119.576 119.576 118.468 1.108 RESID 99 (Q): HA 4.124 4.124 4.165 -0.041 RESID 99 (Q): CA 59.810 59.810 57.883 1.927 RESID 99 (Q): CB 28.960 28.960 28.361 0.599 RESID 99 (Q): H 8.125 8.125 8.083 0.042 RESID 100 (Q): N 120.009 120.009 118.778 1.231 RESID 100 (Q): HA 4.121 4.121 4.169 -0.048 RESID 100 (Q): CA 59.590 59.590 56.720 2.870 RESID 100 (Q): CB 29.020 29.020 29.598 -0.578 RESID 100 (Q): H 8.341 8.341 7.590 0.751 RESID 101 (E): N 121.718 121.718 117.361 4.357 RESID 101 (E): HA 4.135 4.135 3.865 0.270 RESID 101 (E): CA 60.430 60.430 57.731 2.699 RESID 101 (E): CB 30.140 30.140 29.343 0.797 RESID 101 (E): H 8.275 8.275 8.400 -0.125 RESID 102 (E): N 121.412 121.412 119.263 2.149 RESID 102 (E): HA 4.116 4.116 4.258 -0.142 RESID 102 (E): CA 59.960 59.960 57.823 2.137 RESID 102 (E): CB 30.290 30.290 30.421 -0.131 RESID 102 (E): H 8.330 8.330 8.740 -0.410 N HA C CA CB H RESID 18 (P): ----- 0.023 ----- 1.654 0.007 ----- RESID 19 (G): ----- ----- ----- 1.365 ----- ----- RESID 20 (S): ----- -0.236 ----- 1.193 1.118 ----- RESID 21 (L): 1.457 0.133 ----- -0.351 1.328 0.025 RESID 22 (V): 0.999 0.173 ----- -1.507 0.782 0.143 RESID 23 (K): 3.376 -0.003 ----- -0.544 0.081 0.250 RESID 24 (V): 1.815 0.128 ----- 0.591 1.693 0.221 RESID 25 (G): 0.994 ----- ----- 0.146 ----- -0.312 RESID 26 (T): -2.501 0.211 ----- -0.205 1.032 0.332 RESID 27 (L): 1.152 0.223 ----- 0.322 1.124 0.004 RESID 28 (K): -1.411 0.118 ----- 0.435 0.820 0.005 RESID 29 (K): 0.939 0.142 ----- 0.295 0.491 -0.010 RESID 30 (R): -0.649 0.268 ----- 1.008 1.198 0.411 RESID 31 (L): -2.233 -0.060 ----- -0.524 -0.451 -0.546 RESID 32 (D): 1.019 0.208 ----- 0.281 0.177 0.100 RESID 33 (K): -0.739 0.239 ----- -0.037 0.604 0.236 RESID 34 (F): 0.697 0.035 ----- 0.606 1.089 0.539 RESID 35 (N): -0.210 0.023 ----- 0.406 0.920 -0.255 RESID 36 (E): -0.337 0.052 ----- -0.025 0.824 0.141 RESID 37 (V): 0.265 0.074 ----- 0.330 1.797 -0.174 RESID 38 (V): -1.595 -0.011 ----- 0.012 1.605 -0.224 RESID 39 (S): -2.097 0.019 ----- 0.058 0.810 -0.777 RESID 40 (A): -0.400 0.064 ----- -1.091 2.077 -0.329 RESID 41 (L): 2.969 0.299 ----- -0.626 0.663 0.334 RESID 42 (K): ----- 0.270 ----- 0.463 2.777 ----- RESID 43 (D): 2.754 0.034 ----- 1.005 0.091 0.684 RESID 44 (G): -2.243 ----- ----- 0.640 ----- -0.219 RESID 45 (K): -0.141 -0.002 ----- 0.085 0.712 -0.258 RESID 46 (P): ----- -0.118 ----- 1.246 0.489 ----- RESID 47 (E): 0.411 0.083 ----- 0.496 0.396 0.026 RESID 48 (V): -0.405 0.201 ----- 0.483 0.664 -0.696 RESID 49 (N): 1.888 -0.014 ----- 1.124 1.087 -0.239 RESID 50 (R): 0.119 0.060 ----- 0.609 0.601 0.108 RESID 51 (Q): 0.126 -0.025 ----- 1.128 0.804 -0.041 RESID 52 (I): 2.246 -0.232 ----- 1.113 1.364 -0.536 RESID 53 (K): 0.438 0.204 ----- -0.990 -0.292 0.369 RESID 54 (N): -0.904 0.063 ----- 0.613 0.369 0.276 RESID 55 (L): 3.644 0.149 ----- 0.443 0.339 -0.136 RESID 56 (E): 1.892 -0.241 ----- 1.982 1.312 0.286 RESID 57 (I): -1.318 0.178 ----- 0.473 1.289 0.447 RESID 58 (S): 1.970 0.292 ----- 0.716 0.395 0.462 RESID 59 (I): 4.401 0.072 ----- 1.097 1.462 0.208 RESID 60 (D): 1.926 0.116 ----- 0.746 -0.124 0.558 RESID 61 (A): 0.885 0.160 ----- 0.592 0.258 0.574 RESID 62 (L): 2.225 0.422 ----- -0.063 -0.657 0.044 RESID 63 (M): -0.594 0.070 ----- 1.087 0.686 0.453 RESID 64 (A): 1.624 0.046 ----- 0.726 0.676 0.050 RESID 65 (K): 3.949 -0.264 ----- 1.864 0.930 0.208 RESID 66 (I): 2.500 -0.146 ----- 3.178 1.678 0.177 RESID 67 (K): -1.002 -0.216 ----- 1.586 0.530 -0.177 RESID 68 (S): -2.579 0.056 ----- 1.501 2.771 -0.039 RESID 69 (T): 4.267 0.309 ----- 0.884 1.895 0.863 RESID 70 (M): -1.626 0.005 ----- 1.954 1.173 -0.270 RESID 71 (M): 0.246 0.098 ----- 1.906 3.955 0.196 RESID 72 (T): -4.983 0.022 ----- -1.448 1.808 0.071 RESID 73 (R): -3.592 -0.029 ----- 0.133 0.142 0.113 RESID 74 (E): 0.369 0.032 ----- 0.920 0.789 0.108 RESID 75 (Q): 2.687 -0.121 ----- 0.591 0.945 0.055 RESID 76 (I): 0.085 -0.460 ----- 3.081 1.930 0.652 RESID 77 (Q): -0.644 -0.201 ----- 0.553 0.583 0.080 RESID 78 (K): -1.692 0.092 ----- 0.739 1.041 -0.017 RESID 79 (E): 1.729 0.125 ----- 0.843 1.191 -0.057 RESID 80 (Y): 2.823 -0.286 ----- 1.448 1.075 1.008 RESID 81 (D): 0.599 -0.197 ----- 0.528 0.094 1.064 RESID 82 (A): -0.137 0.073 ----- 0.608 0.473 -0.601 RESID 83 (L): 3.535 0.076 ----- 0.585 0.964 0.021 RESID 84 (V): 3.333 -0.361 ----- 1.163 1.030 0.636 RESID 85 (K): -0.116 -0.138 ----- 0.428 0.547 -0.804 RESID 86 (S): 1.223 0.129 ----- 1.041 0.615 0.418 RESID 87 (S): 1.482 0.336 ----- 1.863 0.935 0.423 RESID 88 (E): 3.046 0.163 ----- 0.594 0.707 0.262 RESID 89 (D): 2.105 0.038 ----- 0.167 -0.142 0.958 RESID 90 (L): 1.952 0.355 ----- 0.431 0.359 0.524 RESID 91 (L): 1.013 -0.050 ----- 1.285 0.401 0.506 RESID 92 (S): -1.093 0.160 ----- 0.100 0.695 0.317 RESID 93 (A): 0.134 0.035 ----- 0.890 0.442 -0.088 RESID 94 (L): 1.475 0.140 ----- 0.130 1.128 0.123 RESID 95 (Q): 0.936 0.040 ----- 0.450 0.667 0.075 RESID 96 (K): 1.667 0.039 ----- 0.780 0.969 0.150 RESID 97 (K): 1.115 0.127 ----- 0.171 0.612 0.120 RESID 98 (K): 1.999 -0.059 ----- 0.952 1.188 0.422 RESID 99 (Q): 1.108 -0.041 ----- 1.927 0.599 0.042 RESID 100 (Q): 1.231 -0.048 ----- 2.870 -0.578 0.751 RESID 101 (E): 4.357 0.270 ----- 2.699 0.797 -0.125 RESID 102 (E): 2.149 -0.142 ----- 2.137 -0.131 -0.410 DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 81 Average Difference: -0.744 +/- 1.870 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 90 Average Difference: -0.053 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 86 Average Difference: -0.726 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 82 Average Difference: -0.845 +/- 0.733 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 81 Average Difference: -0.128 +/- 0.385 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 111.511 -1.155 RESID 17 (G): CA 45.610 45.610 44.902 0.708 RESID 17 (G): H 8.065 8.065 8.627 -0.562 RESID 18 (P): HA 4.393 4.393 4.268 0.125 RESID 18 (P): CA 64.670 64.670 63.928 0.742 RESID 18 (P): CB 32.700 32.700 32.073 0.627 RESID 19 (G): CA 46.730 46.730 44.979 1.751 RESID 20 (S): HA 4.192 4.192 4.411 -0.219 RESID 20 (S): CA 60.960 60.960 59.644 1.316 RESID 20 (S): CB 64.250 64.250 63.599 0.651 RESID 21 (L): N 122.731 122.731 125.018 -2.287 RESID 21 (L): HA 4.120 4.120 4.008 0.112 RESID 21 (L): CA 57.720 57.720 57.875 -0.155 RESID 21 (L): CB 42.970 42.970 41.614 1.356 RESID 21 (L): H 8.052 8.052 7.814 0.238 RESID 22 (V): N 119.948 119.948 118.110 1.838 RESID 22 (V): HA 3.753 3.753 3.585 0.168 RESID 22 (V): CA 65.350 65.350 66.550 -1.200 RESID 22 (V): CB 32.600 32.600 31.854 0.746 RESID 22 (V): H 7.676 7.676 8.230 -0.554 RESID 23 (K): N 122.400 122.400 119.176 3.224 RESID 23 (K): HA 4.187 4.187 4.070 0.117 RESID 23 (K): CA 58.830 58.830 59.021 -0.191 RESID 23 (K): CB 32.560 32.560 31.881 0.680 RESID 23 (K): H 7.830 7.830 7.605 0.225 RESID 24 (V): N 121.205 121.205 118.598 2.607 RESID 24 (V): HA 3.826 3.826 3.691 0.135 RESID 24 (V): CA 66.860 66.860 66.532 0.327 RESID 24 (V): CB 32.450 32.450 31.378 1.073 RESID 24 (V): H 8.194 8.194 7.597 0.597 RESID 25 (G): N 107.900 107.900 106.406 1.494 RESID 25 (G): CA 47.660 47.660 47.485 0.175 RESID 25 (G): H 8.446 8.446 8.071 0.375 RESID 26 (T): N 116.800 116.800 119.384 -2.584 RESID 26 (T): HA 4.109 4.109 3.945 0.164 RESID 26 (T): CA 66.300 66.300 66.378 -0.078 RESID 26 (T): CB 69.690 69.690 68.423 1.267 RESID 26 (T): H 7.992 7.992 7.750 0.242 RESID 27 (L): N 123.983 123.983 122.947 1.036 RESID 27 (L): HA 4.127 4.127 4.001 0.126 RESID 27 (L): CA 58.470 58.470 58.123 0.347 RESID 27 (L): CB 42.810 42.810 41.678 1.131 RESID 27 (L): H 7.934 7.934 8.000 -0.066 RESID 28 (K): N 117.513 117.513 118.939 -1.426 RESID 28 (K): HA 3.903 3.903 3.727 0.176 RESID 28 (K): CA 60.150 60.150 60.144 0.006 RESID 28 (K): CB 32.730 32.730 32.198 0.532 RESID 28 (K): H 7.824 7.824 7.856 -0.032 RESID 29 (K): N 119.275 119.275 118.657 0.618 RESID 29 (K): HA 4.151 4.151 3.985 0.166 RESID 29 (K): CA 59.460 59.460 59.603 -0.144 RESID 29 (K): CB 32.750 32.750 31.995 0.755 RESID 29 (K): H 7.685 7.685 7.620 0.065 RESID 30 (R): N 119.090 119.090 120.023 -0.933 RESID 30 (R): HA 4.060 4.060 3.783 0.277 RESID 30 (R): CA 59.030 59.030 58.365 0.664 RESID 30 (R): CB 30.510 30.510 29.179 1.331 RESID 30 (R): H 7.709 7.709 7.269 0.440 RESID 31 (L): N 118.473 118.473 120.527 -2.054 RESID 31 (L): HA 3.977 3.977 3.722 0.255 RESID 31 (L): CA 58.080 58.080 57.929 0.151 RESID 31 (L): CB 41.320 41.320 41.507 -0.187 RESID 31 (L): H 7.595 7.595 7.984 -0.389 RESID 32 (D): N 120.020 120.020 118.956 1.064 RESID 32 (D): HA 4.439 4.439 4.228 0.211 RESID 32 (D): CA 57.980 57.980 58.047 -0.067 RESID 32 (D): CB 40.880 40.880 40.419 0.461 RESID 32 (D): H 7.858 7.858 7.747 0.111 RESID 33 (K): N 119.708 119.708 120.507 -0.799 RESID 33 (K): HA 4.198 4.198 3.991 0.207 RESID 33 (K): CA 58.470 58.470 58.649 -0.179 RESID 33 (K): CB 32.190 32.190 31.693 0.497 RESID 33 (K): H 7.564 7.564 7.418 0.146 RESID 34 (F): N 118.256 118.256 117.361 0.895 RESID 34 (F): HA 4.251 4.251 4.239 0.012 RESID 34 (F): CA 60.710 60.710 59.600 1.110 RESID 34 (F): CB 38.750 38.750 37.584 1.166 RESID 34 (F): H 7.884 7.884 7.307 0.577 RESID 35 (N): N 117.779 117.779 118.488 -0.709 RESID 35 (N): HA 4.460 4.460 4.410 0.050 RESID 35 (N): CA 57.350 57.350 56.985 0.365 RESID 35 (N): CB 39.000 39.000 38.242 0.758 RESID 35 (N): H 8.054 8.054 8.053 0.001 RESID 36 (E): N 120.312 120.312 121.188 -0.876 RESID 36 (E): HA 4.106 4.106 4.069 0.037 RESID 36 (E): CA 59.770 59.770 59.719 0.051 RESID 36 (E): CB 30.510 30.510 29.694 0.817 RESID 36 (E): H 7.983 7.983 7.732 0.251 RESID 37 (V): N 119.756 119.756 119.130 0.626 RESID 37 (V): HA 3.842 3.842 3.715 0.127 RESID 37 (V): CA 66.110 66.110 66.396 -0.286 RESID 37 (V): CB 32.680 32.680 31.677 1.002 RESID 37 (V): H 7.670 7.670 7.731 -0.061 RESID 38 (V): N 118.300 118.300 118.918 -0.618 RESID 38 (V): HA 3.677 3.677 3.706 -0.029 RESID 38 (V): CA 66.550 66.550 65.792 0.758 RESID 38 (V): CB 32.480 32.480 31.385 1.095 RESID 38 (V): H 8.159 8.159 8.281 -0.122 RESID 39 (S): N 113.952 113.952 116.085 -2.133 RESID 39 (S): HA 4.170 4.170 4.051 0.119 RESID 39 (S): CA 61.880 61.880 61.187 0.693 RESID 39 (S): CB 63.740 63.740 63.139 0.601 RESID 39 (S): H 7.773 7.773 8.319 -0.546 RESID 40 (A): N 122.572 122.572 121.350 1.222 RESID 40 (A): HA 4.425 4.425 4.182 0.243 RESID 40 (A): CA 52.880 52.880 53.947 -1.067 RESID 40 (A): CB 20.450 20.450 19.134 1.316 RESID 40 (A): H 7.436 7.436 7.633 -0.197 RESID 41 (L): N 120.677 120.677 114.688 5.989 RESID 41 (L): HA 4.381 4.381 4.717 -0.336 RESID 41 (L): CA 55.860 55.860 53.852 2.008 RESID 41 (L): CB 43.190 43.190 41.419 1.770 RESID 41 (L): H 7.499 7.499 7.403 0.096 RESID 42 (K): HA 4.285 4.285 3.985 0.300 RESID 42 (K): CA 58.250 58.250 58.743 -0.493 RESID 42 (K): CB 33.870 33.870 32.356 1.514 RESID 43 (D): N 120.989 120.989 118.481 2.508 RESID 43 (D): HA 4.801 4.801 4.423 0.378 RESID 43 (D): CA 54.560 54.560 55.058 -0.498 RESID 43 (D): CB 43.440 43.440 39.046 4.394 RESID 43 (D): H 8.513 8.513 8.095 0.418 RESID 44 (G): N 108.379 108.379 111.744 -3.365 RESID 44 (G): CA 46.540 46.540 45.054 1.486 RESID 44 (G): H 8.425 8.425 8.185 0.240 RESID 45 (K): N 119.932 119.932 120.631 -0.699 RESID 45 (K): HA 4.079 4.079 4.411 -0.332 RESID 45 (K): CA 60.520 60.520 59.935 0.585 RESID 45 (K): CB 31.070 31.070 30.858 0.212 RESID 45 (K): H 8.269 8.269 7.746 0.523 RESID 46 (P): HA 4.308 4.308 4.204 0.104 RESID 46 (P): CA 67.040 67.040 65.987 1.053 RESID 46 (P): CB 31.820 31.820 31.279 0.541 RESID 47 (E): N 118.526 118.526 117.400 1.126 RESID 47 (E): HA 4.133 4.133 4.020 0.113 RESID 47 (E): CA 60.170 60.170 59.910 0.260 RESID 47 (E): CB 29.910 29.910 29.218 0.692 RESID 47 (E): H 8.189 8.189 8.383 -0.194 RESID 48 (V): N 120.183 120.183 119.759 0.424 RESID 48 (V): HA 3.912 3.912 3.606 0.306 RESID 48 (V): CA 66.300 66.300 66.731 -0.430 RESID 48 (V): CB 32.360 32.360 31.262 1.099 RESID 48 (V): H 7.744 7.744 7.389 0.355 RESID 49 (N): N 119.700 119.700 117.442 2.258 RESID 49 (N): HA 4.450 4.450 4.441 0.009 RESID 49 (N): CA 57.050 57.050 56.118 0.932 RESID 49 (N): CB 38.650 38.650 37.848 0.802 RESID 49 (N): H 8.582 8.582 8.660 -0.078 RESID 50 (R): N 121.009 121.009 120.998 0.011 RESID 50 (R): HA 4.137 4.137 4.072 0.065 RESID 50 (R): CA 59.770 59.770 59.690 0.080 RESID 50 (R): CB 30.770 30.770 30.183 0.587 RESID 50 (R): H 7.848 7.848 7.973 -0.125 RESID 51 (Q): N 119.394 119.394 119.238 0.156 RESID 51 (Q): HA 4.063 4.063 4.100 -0.037 RESID 51 (Q): CA 60.010 60.010 58.939 1.071 RESID 51 (Q): CB 29.770 29.770 28.901 0.869 RESID 51 (Q): H 7.685 7.685 7.703 -0.018 RESID 52 (I): N 122.006 122.006 119.169 2.837 RESID 52 (I): HA 3.454 3.454 3.725 -0.271 RESID 52 (I): CA 66.300 66.300 65.494 0.806 RESID 52 (I): CB 38.900 38.900 37.402 1.498 RESID 52 (I): H 8.293 8.293 8.847 -0.554 RESID 53 (K): N 121.163 121.163 120.856 0.307 RESID 53 (K): HA 4.171 4.171 4.028 0.143 RESID 53 (K): CA 59.050 59.050 60.185 -1.135 RESID 53 (K): CB 31.930 31.930 32.370 -0.440 RESID 53 (K): H 8.169 8.169 7.881 0.288 RESID 54 (N): N 117.219 117.219 117.924 -0.705 RESID 54 (N): HA 4.483 4.483 4.469 0.014 RESID 54 (N): CA 56.610 56.610 55.834 0.776 RESID 54 (N): CB 38.440 38.440 37.675 0.765 RESID 54 (N): H 8.171 8.171 7.979 0.192 RESID 55 (L): N 123.907 123.907 120.943 2.964 RESID 55 (L): HA 4.205 4.205 4.106 0.099 RESID 55 (L): CA 58.840 58.840 58.061 0.779 RESID 55 (L): CB 42.070 42.070 41.803 0.267 RESID 55 (L): H 7.702 7.702 7.876 -0.174 RESID 56 (E): N 121.779 121.779 120.834 0.945 RESID 56 (E): HA 3.702 3.702 3.942 -0.240 RESID 56 (E): CA 61.450 61.450 59.675 1.775 RESID 56 (E): CB 30.330 30.330 29.473 0.857 RESID 56 (E): H 8.442 8.442 8.087 0.355 RESID 57 (I): N 119.133 119.133 120.227 -1.094 RESID 57 (I): HA 3.883 3.883 3.718 0.165 RESID 57 (I): CA 65.550 65.550 65.342 0.208 RESID 57 (I): CB 38.950 38.950 37.855 1.095 RESID 57 (I): H 8.531 8.531 8.306 0.225 RESID 58 (S): N 118.622 118.622 116.631 1.991 RESID 58 (S): HA 4.322 4.322 4.108 0.214 RESID 58 (S): CA 62.940 62.940 62.483 0.457 RESID 58 (S): CB 63.500 63.500 62.942 0.558 RESID 58 (S): H 8.027 8.027 7.626 0.401 RESID 59 (I): N 126.416 126.416 121.963 4.453 RESID 59 (I): HA 3.628 3.628 3.623 0.005 RESID 59 (I): CA 66.910 66.910 65.549 1.361 RESID 59 (I): CB 39.160 39.160 37.745 1.415 RESID 59 (I): H 8.543 8.543 8.063 0.480 RESID 60 (D): N 121.563 121.563 119.800 1.763 RESID 60 (D): HA 4.407 4.407 4.308 0.099 RESID 60 (D): CA 58.280 58.280 57.784 0.496 RESID 60 (D): CB 40.760 40.760 40.679 0.081 RESID 60 (D): H 8.406 8.406 7.889 0.517 RESID 61 (A): N 123.500 123.500 122.776 0.724 RESID 61 (A): HA 4.202 4.202 4.046 0.156 RESID 61 (A): CA 55.710 55.710 55.135 0.575 RESID 61 (A): CB 18.660 18.660 18.421 0.239 RESID 61 (A): H 8.538 8.538 8.179 0.359 RESID 62 (L): N 121.942 121.942 119.740 2.202 RESID 62 (L): HA 4.294 4.294 3.886 0.408 RESID 62 (L): CA 58.660 58.660 58.641 0.019 RESID 62 (L): CB 41.140 41.140 41.845 -0.705 RESID 62 (L): H 7.801 7.801 7.726 0.075 RESID 63 (M): N 118.068 118.068 118.794 -0.726 RESID 63 (M): HA 3.945 3.945 3.873 0.072 RESID 63 (M): CA 60.330 60.330 59.214 1.116 RESID 63 (M): CB 33.110 33.110 32.436 0.674 RESID 63 (M): H 8.261 8.261 7.796 0.465 RESID 64 (A): N 120.428 120.428 118.177 2.251 RESID 64 (A): HA 4.101 4.101 4.101 -0.000 RESID 64 (A): CA 55.770 55.770 54.497 1.273 RESID 64 (A): CB 18.770 18.770 18.370 0.400 RESID 64 (A): H 8.045 8.045 7.769 0.276 RESID 65 (K): N 121.947 121.947 116.598 5.349 RESID 65 (K): HA 4.039 4.039 4.254 -0.215 RESID 65 (K): CA 60.520 60.520 58.378 2.142 RESID 65 (K): CB 33.680 33.680 32.880 0.800 RESID 65 (K): H 8.063 8.063 7.647 0.416 RESID 66 (I): N 121.189 121.189 118.175 3.014 RESID 66 (I): HA 3.750 3.750 3.956 -0.206 RESID 66 (I): CA 65.740 65.740 62.880 2.860 RESID 66 (I): CB 39.120 39.120 37.200 1.920 RESID 66 (I): H 8.437 8.437 8.386 0.051 RESID 67 (K): N 117.119 117.119 118.222 -1.103 RESID 67 (K): HA 4.136 4.136 4.460 -0.324 RESID 67 (K): CA 59.210 59.210 56.394 2.816 RESID 67 (K): CB 33.680 33.680 32.847 0.833 RESID 67 (K): H 7.622 7.622 7.780 -0.158 RESID 68 (S): N 111.824 111.824 114.279 -2.455 RESID 68 (S): HA 4.602 4.602 4.670 -0.068 RESID 68 (S): CA 59.960 59.960 58.100 1.860 RESID 68 (S): CB 65.750 65.750 63.745 2.005 RESID 68 (S): H 7.750 7.750 7.692 0.058 RESID 69 (T): N 115.916 115.916 113.243 2.673 RESID 69 (T): HA 4.596 4.596 4.484 0.112 RESID 69 (T): CA 62.460 62.460 61.514 0.946 RESID 69 (T): CB 71.650 71.650 69.638 2.012 RESID 69 (T): H 7.972 7.972 7.228 0.744 RESID 70 (M): N 121.343 121.343 119.958 1.385 RESID 70 (M): HA 4.551 4.551 4.681 -0.130 RESID 70 (M): CA 56.050 56.050 54.646 1.404 RESID 70 (M): CB 32.500 32.500 33.361 -0.862 RESID 70 (M): H 8.306 8.306 8.346 -0.040 RESID 71 (M): N 123.196 123.196 121.349 1.847 RESID 71 (M): HA 4.706 4.706 4.311 0.395 RESID 71 (M): CA 55.860 55.860 56.217 -0.357 RESID 71 (M): CB 37.620 37.620 33.214 4.406 RESID 71 (M): H 8.114 8.114 7.453 0.661 RESID 72 (T): N 113.158 113.158 119.968 -6.810 RESID 72 (T): HA 4.483 4.483 4.404 0.079 RESID 72 (T): CA 61.080 61.080 62.642 -1.562 RESID 72 (T): CB 71.670 71.670 70.099 1.571 RESID 72 (T): H 8.486 8.486 8.256 0.230 RESID 73 (R): N 121.911 121.911 124.429 -2.518 RESID 73 (R): HA 3.909 3.909 3.923 -0.014 RESID 73 (R): CA 60.520 60.520 59.398 1.122 RESID 73 (R): CB 30.330 30.330 29.940 0.390 RESID 73 (R): H 8.961 8.961 8.936 0.025 RESID 74 (E): N 118.955 118.955 119.579 -0.624 RESID 74 (E): HA 4.032 4.032 4.063 -0.031 RESID 74 (E): CA 60.890 60.890 59.488 1.402 RESID 74 (E): CB 29.960 29.960 28.743 1.217 RESID 74 (E): H 8.833 8.833 8.667 0.166 RESID 75 (Q): N 121.077 121.077 118.791 2.286 RESID 75 (Q): HA 3.990 3.990 4.117 -0.127 RESID 75 (Q): CA 59.400 59.400 58.895 0.505 RESID 75 (Q): CB 29.390 29.390 28.294 1.096 RESID 75 (Q): H 7.801 7.801 7.645 0.156 RESID 76 (I): N 120.016 120.016 119.254 0.762 RESID 76 (I): HA 3.429 3.429 3.875 -0.446 RESID 76 (I): CA 66.860 66.860 63.437 3.423 RESID 76 (I): CB 38.710 38.710 36.808 1.902 RESID 76 (I): H 8.250 8.250 7.458 0.792 RESID 77 (Q): N 119.153 119.153 120.495 -1.342 RESID 77 (Q): HA 3.767 3.767 4.016 -0.249 RESID 77 (Q): CA 59.770 59.770 59.141 0.629 RESID 77 (Q): CB 29.080 29.080 28.125 0.955 RESID 77 (Q): H 8.295 8.295 8.242 0.053 RESID 78 (K): N 118.200 118.200 120.030 -1.830 RESID 78 (K): HA 4.154 4.154 4.067 0.087 RESID 78 (K): CA 60.150 60.150 59.473 0.677 RESID 78 (K): CB 33.310 33.310 32.186 1.124 RESID 78 (K): H 7.839 7.839 7.886 -0.047 RESID 79 (E): N 120.133 120.133 120.175 -0.042 RESID 79 (E): HA 4.142 4.142 4.002 0.140 RESID 79 (E): CA 60.330 60.330 59.498 0.832 RESID 79 (E): CB 30.610 30.610 29.700 0.910 RESID 79 (E): H 7.899 7.899 7.853 0.046 RESID 80 (Y): N 122.505 122.505 119.961 2.544 RESID 80 (Y): HA 3.942 3.942 4.217 -0.275 RESID 80 (Y): CA 62.760 62.760 61.465 1.296 RESID 80 (Y): CB 39.470 39.470 38.461 1.009 RESID 80 (Y): H 9.023 9.023 8.243 0.780 RESID 81 (D): N 120.497 120.497 119.640 0.857 RESID 81 (D): HA 4.217 4.217 4.489 -0.272 RESID 81 (D): CA 58.100 58.100 57.119 0.981 RESID 81 (D): CB 40.640 40.640 40.591 0.049 RESID 81 (D): H 9.089 9.089 7.808 1.281 RESID 82 (A): N 122.397 122.397 122.481 -0.084 RESID 82 (A): HA 4.187 4.187 4.110 0.077 RESID 82 (A): CA 55.830 55.830 55.110 0.720 RESID 82 (A): CB 18.920 18.920 18.462 0.458 RESID 82 (A): H 7.636 7.636 8.335 -0.699 RESID 83 (L): N 121.806 121.806 118.416 3.390 RESID 83 (L): HA 4.145 4.145 4.039 0.106 RESID 83 (L): CA 58.280 58.280 57.819 0.461 RESID 83 (L): CB 42.860 42.860 41.892 0.968 RESID 83 (L): H 7.727 7.727 7.651 0.076 RESID 84 (V): N 123.560 123.560 120.451 3.109 RESID 84 (V): HA 3.305 3.305 3.689 -0.384 RESID 84 (V): CA 68.040 68.040 66.058 1.982 RESID 84 (V): CB 32.190 32.190 30.818 1.372 RESID 84 (V): H 8.560 8.560 7.847 0.713 RESID 85 (K): N 121.398 121.398 120.462 0.936 RESID 85 (K): HA 4.092 4.092 4.074 0.018 RESID 85 (K): CA 60.250 60.250 59.333 0.917 RESID 85 (K): CB 32.760 32.760 32.181 0.579 RESID 85 (K): H 7.956 7.956 8.385 -0.429 RESID 86 (S): N 114.825 114.825 114.976 -0.151 RESID 86 (S): HA 4.298 4.298 4.117 0.181 RESID 86 (S): CA 62.810 62.810 61.833 0.977 RESID 86 (S): CB 63.640 63.640 63.044 0.596 RESID 86 (S): H 8.284 8.284 7.845 0.439 RESID 87 (S): N 118.845 118.845 118.426 0.419 RESID 87 (S): HA 4.269 4.269 3.968 0.301 RESID 87 (S): CA 62.940 62.940 61.769 1.171 RESID 87 (S): CB 63.870 63.870 63.038 0.832 RESID 87 (S): H 8.421 8.421 8.266 0.155 RESID 88 (E): N 124.809 124.809 120.613 4.196 RESID 88 (E): HA 4.052 4.052 3.852 0.200 RESID 88 (E): CA 60.230 60.230 59.540 0.690 RESID 88 (E): CB 30.230 30.230 29.178 1.052 RESID 88 (E): H 8.376 8.376 7.767 0.609 RESID 89 (D): N 122.193 122.193 119.056 3.137 RESID 89 (D): HA 4.411 4.411 4.418 -0.007 RESID 89 (D): CA 57.910 57.910 56.931 0.979 RESID 89 (D): CB 40.580 40.580 41.084 -0.504 RESID 89 (D): H 8.734 8.734 7.798 0.936 RESID 90 (L): N 123.280 123.280 121.384 1.896 RESID 90 (L): HA 4.290 4.290 4.049 0.241 RESID 90 (L): CA 58.560 58.560 57.546 1.014 RESID 90 (L): CB 42.030 42.030 42.050 -0.020 RESID 90 (L): H 7.986 7.986 7.084 0.902 RESID 91 (L): N 120.488 120.488 119.200 1.288 RESID 91 (L): HA 3.838 3.838 3.732 0.106 RESID 91 (L): CA 59.200 59.200 58.265 0.935 RESID 91 (L): CB 41.510 41.510 41.008 0.502 RESID 91 (L): H 8.280 8.280 8.026 0.254 RESID 92 (S): N 113.817 113.817 114.680 -0.863 RESID 92 (S): HA 4.235 4.235 4.030 0.205 RESID 92 (S): CA 62.200 62.200 62.165 0.035 RESID 92 (S): CB 63.440 63.440 62.899 0.541 RESID 92 (S): H 8.219 8.219 7.926 0.293 RESID 93 (A): N 124.902 124.902 124.047 0.855 RESID 93 (A): HA 4.166 4.166 4.146 0.020 RESID 93 (A): CA 55.860 55.860 55.020 0.840 RESID 93 (A): CB 18.760 18.760 18.323 0.437 RESID 93 (A): H 7.949 7.949 7.548 0.401 RESID 94 (L): N 120.602 120.602 116.446 4.156 RESID 94 (L): HA 4.067 4.067 3.981 0.086 RESID 94 (L): CA 58.470 58.470 57.768 0.702 RESID 94 (L): CB 42.610 42.610 40.915 1.695 RESID 94 (L): H 8.587 8.587 8.103 0.484 RESID 95 (Q): N 119.525 119.525 120.065 -0.540 RESID 95 (Q): HA 4.048 4.048 3.888 0.160 RESID 95 (Q): CA 59.590 59.590 59.733 -0.143 RESID 95 (Q): CB 28.840 28.840 28.917 -0.077 RESID 95 (Q): H 8.561 8.561 8.696 -0.135 RESID 96 (K): N 121.075 121.075 118.313 2.762 RESID 96 (K): HA 4.137 4.137 4.020 0.117 RESID 96 (K): CA 60.050 60.050 59.233 0.817 RESID 96 (K): CB 32.940 32.940 31.994 0.946 RESID 96 (K): H 8.003 8.003 7.808 0.195 RESID 97 (K): N 121.415 121.415 120.243 1.172 RESID 97 (K): HA 4.125 4.125 4.109 0.016 RESID 97 (K): CA 59.970 59.970 59.026 0.945 RESID 97 (K): CB 33.120 33.120 32.522 0.598 RESID 97 (K): H 7.903 7.903 7.884 0.019 RESID 98 (K): N 121.081 121.081 119.711 1.370 RESID 98 (K): HA 3.982 3.982 4.141 -0.159 RESID 98 (K): CA 60.010 60.010 58.686 1.324 RESID 98 (K): CB 33.120 33.120 32.038 1.082 RESID 98 (K): H 8.202 8.202 7.923 0.279 RESID 99 (Q): N 119.576 119.576 117.903 1.673 RESID 99 (Q): HA 4.124 4.124 4.154 -0.030 RESID 99 (Q): CA 59.810 59.810 58.278 1.532 RESID 99 (Q): CB 28.960 28.960 29.228 -0.268 RESID 99 (Q): H 8.125 8.125 7.945 0.180 RESID 100 (Q): N 120.009 120.009 116.203 3.806 RESID 100 (Q): HA 4.121 4.121 4.164 -0.043 RESID 100 (Q): CA 59.590 59.590 56.882 2.708 RESID 100 (Q): CB 29.020 29.020 29.355 -0.334 RESID 100 (Q): H 8.341 8.341 7.868 0.473 RESID 101 (E): N 121.718 121.718 118.705 3.013 RESID 101 (E): HA 4.135 4.135 3.878 0.257 RESID 101 (E): CA 60.430 60.430 58.825 1.605 RESID 101 (E): CB 30.140 30.140 28.527 1.613 RESID 101 (E): H 8.275 8.275 8.272 0.003 RESID 102 (E): N 121.412 121.412 117.497 3.915 RESID 102 (E): HA 4.116 4.116 4.004 0.112 RESID 102 (E): CA 59.960 59.960 57.321 2.639 RESID 102 (E): CB 30.290 30.290 28.740 1.550 RESID 102 (E): H 8.330 8.330 8.228 0.102 N HA C CA CB H RESID 18 (P): ----- 0.125 ----- 0.742 0.627 ----- RESID 19 (G): ----- ----- ----- 1.751 ----- ----- RESID 20 (S): ----- -0.219 ----- 1.316 0.651 ----- RESID 21 (L): -2.287 0.112 ----- -0.155 1.356 0.238 RESID 22 (V): 1.838 0.168 ----- -1.200 0.746 -0.554 RESID 23 (K): 3.224 0.117 ----- -0.191 0.680 0.225 RESID 24 (V): 2.607 0.135 ----- 0.327 1.073 0.597 RESID 25 (G): 1.494 ----- ----- 0.175 ----- 0.375 RESID 26 (T): -2.584 0.164 ----- -0.078 1.267 0.242 RESID 27 (L): 1.036 0.126 ----- 0.347 1.131 -0.066 RESID 28 (K): -1.426 0.176 ----- 0.006 0.532 -0.032 RESID 29 (K): 0.618 0.166 ----- -0.144 0.755 0.065 RESID 30 (R): -0.933 0.277 ----- 0.664 1.331 0.440 RESID 31 (L): -2.054 0.255 ----- 0.151 -0.187 -0.389 RESID 32 (D): 1.064 0.211 ----- -0.067 0.461 0.111 RESID 33 (K): -0.799 0.207 ----- -0.179 0.497 0.146 RESID 34 (F): 0.895 0.012 ----- 1.110 1.166 0.577 RESID 35 (N): -0.709 0.050 ----- 0.365 0.758 0.001 RESID 36 (E): -0.876 0.037 ----- 0.051 0.817 0.251 RESID 37 (V): 0.626 0.127 ----- -0.286 1.002 -0.061 RESID 38 (V): -0.618 -0.029 ----- 0.758 1.095 -0.122 RESID 39 (S): -2.133 0.119 ----- 0.693 0.601 -0.546 RESID 40 (A): 1.222 0.243 ----- -1.067 1.316 -0.197 RESID 41 (L): 5.989 -0.336 ----- 2.008 1.770 0.096 RESID 42 (K): ----- 0.300 ----- -0.493 1.514 ----- RESID 43 (D): 2.508 0.378 ----- -0.498 4.394 0.418 RESID 44 (G): -3.365 ----- ----- 1.486 ----- 0.240 RESID 45 (K): -0.699 -0.332 ----- 0.585 0.212 0.523 RESID 46 (P): ----- 0.104 ----- 1.053 0.541 ----- RESID 47 (E): 1.126 0.113 ----- 0.260 0.692 -0.194 RESID 48 (V): 0.424 0.306 ----- -0.430 1.099 0.355 RESID 49 (N): 2.258 0.009 ----- 0.932 0.802 -0.078 RESID 50 (R): 0.011 0.065 ----- 0.080 0.587 -0.125 RESID 51 (Q): 0.156 -0.037 ----- 1.071 0.869 -0.018 RESID 52 (I): 2.837 -0.271 ----- 0.806 1.498 -0.554 RESID 53 (K): 0.307 0.143 ----- -1.135 -0.440 0.288 RESID 54 (N): -0.705 0.014 ----- 0.776 0.765 0.192 RESID 55 (L): 2.964 0.099 ----- 0.779 0.267 -0.174 RESID 56 (E): 0.945 -0.240 ----- 1.775 0.857 0.355 RESID 57 (I): -1.094 0.165 ----- 0.208 1.095 0.225 RESID 58 (S): 1.991 0.214 ----- 0.457 0.558 0.401 RESID 59 (I): 4.453 0.005 ----- 1.361 1.415 0.480 RESID 60 (D): 1.763 0.099 ----- 0.496 0.081 0.517 RESID 61 (A): 0.724 0.156 ----- 0.575 0.239 0.359 RESID 62 (L): 2.202 0.408 ----- 0.019 -0.705 0.075 RESID 63 (M): -0.726 0.072 ----- 1.116 0.674 0.465 RESID 64 (A): 2.251 -0.000 ----- 1.273 0.400 0.276 RESID 65 (K): 5.349 -0.215 ----- 2.142 0.800 0.416 RESID 66 (I): 3.014 -0.206 ----- 2.860 1.920 0.051 RESID 67 (K): -1.103 -0.324 ----- 2.816 0.833 -0.158 RESID 68 (S): -2.455 -0.068 ----- 1.860 2.005 0.058 RESID 69 (T): 2.673 0.112 ----- 0.946 2.012 0.744 RESID 70 (M): 1.385 -0.130 ----- 1.404 -0.862 -0.040 RESID 71 (M): 1.847 0.395 ----- -0.357 4.406 0.661 RESID 72 (T): -6.810 0.079 ----- -1.562 1.571 0.230 RESID 73 (R): -2.518 -0.014 ----- 1.122 0.390 0.025 RESID 74 (E): -0.624 -0.031 ----- 1.402 1.217 0.166 RESID 75 (Q): 2.286 -0.127 ----- 0.505 1.096 0.156 RESID 76 (I): 0.762 -0.446 ----- 3.423 1.902 0.792 RESID 77 (Q): -1.342 -0.249 ----- 0.629 0.955 0.053 RESID 78 (K): -1.830 0.087 ----- 0.677 1.124 -0.047 RESID 79 (E): -0.042 0.140 ----- 0.832 0.910 0.046 RESID 80 (Y): 2.544 -0.275 ----- 1.296 1.009 0.780 RESID 81 (D): 0.857 -0.272 ----- 0.981 0.049 1.281 RESID 82 (A): -0.084 0.077 ----- 0.720 0.458 -0.699 RESID 83 (L): 3.390 0.106 ----- 0.461 0.968 0.076 RESID 84 (V): 3.109 -0.384 ----- 1.982 1.372 0.713 RESID 85 (K): 0.936 0.018 ----- 0.917 0.579 -0.429 RESID 86 (S): -0.151 0.181 ----- 0.977 0.596 0.439 RESID 87 (S): 0.419 0.301 ----- 1.171 0.832 0.155 RESID 88 (E): 4.196 0.200 ----- 0.690 1.052 0.609 RESID 89 (D): 3.137 -0.007 ----- 0.979 -0.504 0.936 RESID 90 (L): 1.896 0.241 ----- 1.014 -0.020 0.902 RESID 91 (L): 1.288 0.106 ----- 0.935 0.502 0.254 RESID 92 (S): -0.863 0.205 ----- 0.035 0.541 0.293 RESID 93 (A): 0.855 0.020 ----- 0.840 0.437 0.401 RESID 94 (L): 4.156 0.086 ----- 0.702 1.695 0.484 RESID 95 (Q): -0.540 0.160 ----- -0.143 -0.077 -0.135 RESID 96 (K): 2.762 0.117 ----- 0.817 0.946 0.195 RESID 97 (K): 1.172 0.016 ----- 0.945 0.598 0.019 RESID 98 (K): 1.370 -0.159 ----- 1.324 1.082 0.279 RESID 99 (Q): 1.673 -0.030 ----- 1.532 -0.268 0.180 RESID 100 (Q): 3.806 -0.043 ----- 2.708 -0.334 0.473 RESID 101 (E): 3.013 0.257 ----- 1.605 1.613 0.003 RESID 102 (E): 3.915 0.112 ----- 2.639 1.550 0.102 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 81 Average Difference: -0.850 +/- 2.150 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 90 Average Difference: -0.063 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 86 Average Difference: -0.746 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 82 Average Difference: -0.876 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 81 Average Difference: -0.189 +/- 0.363 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 111.823 -1.467 RESID 17 (G): CA 45.610 45.610 44.270 1.340 RESID 17 (G): H 8.065 8.065 8.421 -0.356 RESID 18 (P): HA 4.393 4.393 4.468 -0.075 RESID 18 (P): CA 64.670 64.670 62.841 1.829 RESID 18 (P): CB 32.700 32.700 30.512 2.188 RESID 19 (G): CA 46.730 46.730 45.078 1.652 RESID 20 (S): HA 4.192 4.192 4.432 -0.240 RESID 20 (S): CA 60.960 60.960 59.078 1.881 RESID 20 (S): CB 64.250 64.250 63.758 0.492 RESID 21 (L): N 122.731 122.731 123.857 -1.126 RESID 21 (L): HA 4.120 4.120 4.052 0.068 RESID 21 (L): CA 57.720 57.720 58.558 -0.838 RESID 21 (L): CB 42.970 42.970 41.772 1.198 RESID 21 (L): H 8.052 8.052 8.395 -0.343 RESID 22 (V): N 119.948 119.948 119.091 0.857 RESID 22 (V): HA 3.753 3.753 3.689 0.064 RESID 22 (V): CA 65.350 65.350 66.382 -1.032 RESID 22 (V): CB 32.600 32.600 31.535 1.065 RESID 22 (V): H 7.676 7.676 8.073 -0.397 RESID 23 (K): N 122.400 122.400 119.131 3.269 RESID 23 (K): HA 4.187 4.187 4.118 0.069 RESID 23 (K): CA 58.830 58.830 59.722 -0.892 RESID 23 (K): CB 32.560 32.560 32.370 0.190 RESID 23 (K): H 7.830 7.830 7.538 0.292 RESID 24 (V): N 121.205 121.205 118.725 2.480 RESID 24 (V): HA 3.826 3.826 3.652 0.174 RESID 24 (V): CA 66.860 66.860 66.303 0.557 RESID 24 (V): CB 32.450 32.450 31.450 1.000 RESID 24 (V): H 8.194 8.194 7.787 0.407 RESID 25 (G): N 107.900 107.900 106.896 1.004 RESID 25 (G): CA 47.660 47.660 47.496 0.164 RESID 25 (G): H 8.446 8.446 8.536 -0.090 RESID 26 (T): N 116.800 116.800 119.164 -2.364 RESID 26 (T): HA 4.109 4.109 3.984 0.125 RESID 26 (T): CA 66.300 66.300 66.625 -0.325 RESID 26 (T): CB 69.690 69.690 68.356 1.334 RESID 26 (T): H 7.992 7.992 7.933 0.059 RESID 27 (L): N 123.983 123.983 122.317 1.666 RESID 27 (L): HA 4.127 4.127 3.980 0.147 RESID 27 (L): CA 58.470 58.470 56.965 1.505 RESID 27 (L): CB 42.810 42.810 40.621 2.189 RESID 27 (L): H 7.934 7.934 7.936 -0.002 RESID 28 (K): N 117.513 117.513 119.509 -1.996 RESID 28 (K): HA 3.903 3.903 3.832 0.071 RESID 28 (K): CA 60.150 60.150 59.821 0.329 RESID 28 (K): CB 32.730 32.730 32.019 0.711 RESID 28 (K): H 7.824 7.824 7.792 0.032 RESID 29 (K): N 119.275 119.275 119.023 0.252 RESID 29 (K): HA 4.151 4.151 3.950 0.201 RESID 29 (K): CA 59.460 59.460 59.573 -0.113 RESID 29 (K): CB 32.750 32.750 32.181 0.569 RESID 29 (K): H 7.685 7.685 7.642 0.043 RESID 30 (R): N 119.090 119.090 120.131 -1.041 RESID 30 (R): HA 4.060 4.060 3.774 0.286 RESID 30 (R): CA 59.030 59.030 58.325 0.705 RESID 30 (R): CB 30.510 30.510 29.489 1.021 RESID 30 (R): H 7.709 7.709 7.489 0.220 RESID 31 (L): N 118.473 118.473 121.259 -2.786 RESID 31 (L): HA 3.977 3.977 3.799 0.178 RESID 31 (L): CA 58.080 58.080 58.521 -0.441 RESID 31 (L): CB 41.320 41.320 41.635 -0.315 RESID 31 (L): H 7.595 7.595 8.220 -0.625 RESID 32 (D): N 120.020 120.020 118.619 1.401 RESID 32 (D): HA 4.439 4.439 4.214 0.225 RESID 32 (D): CA 57.980 57.980 57.790 0.190 RESID 32 (D): CB 40.880 40.880 40.743 0.137 RESID 32 (D): H 7.858 7.858 7.713 0.145 RESID 33 (K): N 119.708 119.708 120.381 -0.673 RESID 33 (K): HA 4.198 4.198 4.155 0.043 RESID 33 (K): CA 58.470 58.470 58.508 -0.037 RESID 33 (K): CB 32.190 32.190 31.677 0.513 RESID 33 (K): H 7.564 7.564 7.348 0.216 RESID 34 (F): N 118.256 118.256 117.518 0.738 RESID 34 (F): HA 4.251 4.251 4.209 0.042 RESID 34 (F): CA 60.710 60.710 59.935 0.775 RESID 34 (F): CB 38.750 38.750 37.800 0.951 RESID 34 (F): H 7.884 7.884 7.288 0.596 RESID 35 (N): N 117.779 117.779 117.918 -0.139 RESID 35 (N): HA 4.460 4.460 4.395 0.065 RESID 35 (N): CA 57.350 57.350 57.076 0.274 RESID 35 (N): CB 39.000 39.000 37.914 1.086 RESID 35 (N): H 8.054 8.054 8.154 -0.100 RESID 36 (E): N 120.312 120.312 120.942 -0.630 RESID 36 (E): HA 4.106 4.106 3.989 0.117 RESID 36 (E): CA 59.770 59.770 59.574 0.196 RESID 36 (E): CB 30.510 30.510 29.708 0.802 RESID 36 (E): H 7.983 7.983 7.762 0.221 RESID 37 (V): N 119.756 119.756 119.431 0.325 RESID 37 (V): HA 3.842 3.842 3.686 0.156 RESID 37 (V): CA 66.110 66.110 66.645 -0.535 RESID 37 (V): CB 32.680 32.680 31.642 1.038 RESID 37 (V): H 7.670 7.670 7.714 -0.044 RESID 38 (V): N 118.300 118.300 119.656 -1.356 RESID 38 (V): HA 3.677 3.677 3.574 0.103 RESID 38 (V): CA 66.550 66.550 67.060 -0.510 RESID 38 (V): CB 32.480 32.480 31.327 1.153 RESID 38 (V): H 8.159 8.159 8.164 -0.005 RESID 39 (S): N 113.952 113.952 115.929 -1.977 RESID 39 (S): HA 4.170 4.170 4.119 0.051 RESID 39 (S): CA 61.880 61.880 61.496 0.384 RESID 39 (S): CB 63.740 63.740 63.032 0.708 RESID 39 (S): H 7.773 7.773 8.327 -0.554 RESID 40 (A): N 122.572 122.572 123.401 -0.829 RESID 40 (A): HA 4.425 4.425 4.179 0.246 RESID 40 (A): CA 52.880 52.880 54.391 -1.511 RESID 40 (A): CB 20.450 20.450 18.685 1.765 RESID 40 (A): H 7.436 7.436 7.777 -0.341 RESID 41 (L): N 120.677 120.677 116.625 4.052 RESID 41 (L): HA 4.381 4.381 4.139 0.242 RESID 41 (L): CA 55.860 55.860 55.719 0.141 RESID 41 (L): CB 43.190 43.190 42.514 0.676 RESID 41 (L): H 7.499 7.499 7.452 0.047 RESID 42 (K): HA 4.285 4.285 4.047 0.238 RESID 42 (K): CA 58.250 58.250 57.707 0.543 RESID 42 (K): CB 33.870 33.870 31.027 2.843 RESID 43 (D): N 120.989 120.989 117.693 3.296 RESID 43 (D): HA 4.801 4.801 4.778 0.023 RESID 43 (D): CA 54.560 54.560 53.419 1.141 RESID 43 (D): CB 43.440 43.440 43.295 0.145 RESID 43 (D): H 8.513 8.513 7.800 0.713 RESID 44 (G): N 108.379 108.379 111.163 -2.784 RESID 44 (G): CA 46.540 46.540 45.922 0.618 RESID 44 (G): H 8.425 8.425 8.663 -0.238 RESID 45 (K): N 119.932 119.932 119.781 0.151 RESID 45 (K): HA 4.079 4.079 4.117 -0.038 RESID 45 (K): CA 60.520 60.520 60.094 0.426 RESID 45 (K): CB 31.070 31.070 30.149 0.921 RESID 45 (K): H 8.269 8.269 8.530 -0.261 RESID 46 (P): HA 4.308 4.308 4.277 0.031 RESID 46 (P): CA 67.040 67.040 66.093 0.947 RESID 46 (P): CB 31.820 31.820 30.992 0.827 RESID 47 (E): N 118.526 118.526 119.042 -0.516 RESID 47 (E): HA 4.133 4.133 4.076 0.057 RESID 47 (E): CA 60.170 60.170 59.112 1.058 RESID 47 (E): CB 29.910 29.910 28.893 1.017 RESID 47 (E): H 8.189 8.189 8.673 -0.484 RESID 48 (V): N 120.183 120.183 120.756 -0.573 RESID 48 (V): HA 3.912 3.912 3.594 0.318 RESID 48 (V): CA 66.300 66.300 66.519 -0.218 RESID 48 (V): CB 32.360 32.360 31.134 1.226 RESID 48 (V): H 7.744 7.744 8.051 -0.307 RESID 49 (N): N 119.700 119.700 118.313 1.387 RESID 49 (N): HA 4.450 4.450 4.413 0.037 RESID 49 (N): CA 57.050 57.050 56.362 0.688 RESID 49 (N): CB 38.650 38.650 37.926 0.724 RESID 49 (N): H 8.582 8.582 8.638 -0.056 RESID 50 (R): N 121.009 121.009 120.945 0.064 RESID 50 (R): HA 4.137 4.137 4.016 0.121 RESID 50 (R): CA 59.770 59.770 59.458 0.312 RESID 50 (R): CB 30.770 30.770 30.212 0.558 RESID 50 (R): H 7.848 7.848 8.044 -0.196 RESID 51 (Q): N 119.394 119.394 118.639 0.755 RESID 51 (Q): HA 4.063 4.063 4.051 0.012 RESID 51 (Q): CA 60.010 60.010 59.054 0.956 RESID 51 (Q): CB 29.770 29.770 29.008 0.762 RESID 51 (Q): H 7.685 7.685 7.705 -0.020 RESID 52 (I): N 122.006 122.006 119.490 2.516 RESID 52 (I): HA 3.454 3.454 3.688 -0.234 RESID 52 (I): CA 66.300 66.300 65.551 0.749 RESID 52 (I): CB 38.900 38.900 37.429 1.471 RESID 52 (I): H 8.293 8.293 8.869 -0.576 RESID 53 (K): N 121.163 121.163 120.692 0.471 RESID 53 (K): HA 4.171 4.171 4.000 0.171 RESID 53 (K): CA 59.050 59.050 59.590 -0.540 RESID 53 (K): CB 31.930 31.930 32.045 -0.115 RESID 53 (K): H 8.169 8.169 7.820 0.349 RESID 54 (N): N 117.219 117.219 118.493 -1.274 RESID 54 (N): HA 4.483 4.483 4.417 0.066 RESID 54 (N): CA 56.610 56.610 56.099 0.512 RESID 54 (N): CB 38.440 38.440 37.937 0.503 RESID 54 (N): H 8.171 8.171 7.850 0.321 RESID 55 (L): N 123.907 123.907 120.823 3.084 RESID 55 (L): HA 4.205 4.205 4.052 0.153 RESID 55 (L): CA 58.840 58.840 58.180 0.660 RESID 55 (L): CB 42.070 42.070 41.350 0.720 RESID 55 (L): H 7.702 7.702 7.989 -0.287 RESID 56 (E): N 121.779 121.779 119.390 2.389 RESID 56 (E): HA 3.702 3.702 3.986 -0.284 RESID 56 (E): CA 61.450 61.450 59.619 1.831 RESID 56 (E): CB 30.330 30.330 29.596 0.734 RESID 56 (E): H 8.442 8.442 7.954 0.488 RESID 57 (I): N 119.133 119.133 119.750 -0.617 RESID 57 (I): HA 3.883 3.883 3.725 0.158 RESID 57 (I): CA 65.550 65.550 65.040 0.510 RESID 57 (I): CB 38.950 38.950 37.831 1.119 RESID 57 (I): H 8.531 8.531 8.473 0.058 RESID 58 (S): N 118.622 118.622 116.366 2.256 RESID 58 (S): HA 4.322 4.322 4.060 0.262 RESID 58 (S): CA 62.940 62.940 62.026 0.914 RESID 58 (S): CB 63.500 63.500 63.135 0.365 RESID 58 (S): H 8.027 8.027 7.874 0.153 RESID 59 (I): N 126.416 126.416 121.991 4.425 RESID 59 (I): HA 3.628 3.628 3.575 0.053 RESID 59 (I): CA 66.910 66.910 65.561 1.349 RESID 59 (I): CB 39.160 39.160 37.764 1.395 RESID 59 (I): H 8.543 8.543 8.411 0.132 RESID 60 (D): N 121.563 121.563 119.671 1.892 RESID 60 (D): HA 4.407 4.407 4.282 0.125 RESID 60 (D): CA 58.280 58.280 57.748 0.532 RESID 60 (D): CB 40.760 40.760 40.771 -0.011 RESID 60 (D): H 8.406 8.406 8.065 0.341 RESID 61 (A): N 123.500 123.500 122.233 1.267 RESID 61 (A): HA 4.202 4.202 4.068 0.134 RESID 61 (A): CA 55.710 55.710 55.114 0.596 RESID 61 (A): CB 18.660 18.660 18.463 0.197 RESID 61 (A): H 8.538 8.538 8.001 0.537 RESID 62 (L): N 121.942 121.942 119.601 2.341 RESID 62 (L): HA 4.294 4.294 3.853 0.441 RESID 62 (L): CA 58.660 58.660 58.821 -0.161 RESID 62 (L): CB 41.140 41.140 41.793 -0.653 RESID 62 (L): H 7.801 7.801 7.713 0.088 RESID 63 (M): N 118.068 118.068 116.687 1.381 RESID 63 (M): HA 3.945 3.945 3.931 0.014 RESID 63 (M): CA 60.330 60.330 58.663 1.667 RESID 63 (M): CB 33.110 33.110 30.944 2.166 RESID 63 (M): H 8.261 8.261 7.769 0.492 RESID 64 (A): N 120.428 120.428 119.735 0.693 RESID 64 (A): HA 4.101 4.101 4.024 0.077 RESID 64 (A): CA 55.770 55.770 54.737 1.033 RESID 64 (A): CB 18.770 18.770 18.051 0.719 RESID 64 (A): H 8.045 8.045 7.938 0.107 RESID 65 (K): N 121.947 121.947 118.498 3.449 RESID 65 (K): HA 4.039 4.039 4.225 -0.186 RESID 65 (K): CA 60.520 60.520 58.835 1.685 RESID 65 (K): CB 33.680 33.680 32.695 0.985 RESID 65 (K): H 8.063 8.063 7.815 0.248 RESID 66 (I): N 121.189 121.189 118.224 2.965 RESID 66 (I): HA 3.750 3.750 3.913 -0.163 RESID 66 (I): CA 65.740 65.740 62.981 2.759 RESID 66 (I): CB 39.120 39.120 37.180 1.940 RESID 66 (I): H 8.437 8.437 8.254 0.183 RESID 67 (K): N 117.119 117.119 117.938 -0.819 RESID 67 (K): HA 4.136 4.136 4.349 -0.213 RESID 67 (K): CA 59.210 59.210 57.360 1.850 RESID 67 (K): CB 33.680 33.680 32.987 0.693 RESID 67 (K): H 7.622 7.622 7.858 -0.236 RESID 68 (S): N 111.824 111.824 113.797 -1.973 RESID 68 (S): HA 4.602 4.602 4.578 0.024 RESID 68 (S): CA 59.960 59.960 58.844 1.115 RESID 68 (S): CB 65.750 65.750 63.772 1.978 RESID 68 (S): H 7.750 7.750 7.699 0.051 RESID 69 (T): N 115.916 115.916 112.302 3.614 RESID 69 (T): HA 4.596 4.596 4.463 0.133 RESID 69 (T): CA 62.460 62.460 61.263 1.197 RESID 69 (T): CB 71.650 71.650 70.183 1.467 RESID 69 (T): H 7.972 7.972 7.273 0.699 RESID 70 (M): N 121.343 121.343 121.172 0.171 RESID 70 (M): HA 4.551 4.551 4.677 -0.126 RESID 70 (M): CA 56.050 56.050 53.764 2.286 RESID 70 (M): CB 32.500 32.500 32.481 0.019 RESID 70 (M): H 8.306 8.306 8.543 -0.237 RESID 71 (M): N 123.196 123.196 120.033 3.163 RESID 71 (M): HA 4.706 4.706 4.335 0.371 RESID 71 (M): CA 55.860 55.860 56.319 -0.459 RESID 71 (M): CB 37.620 37.620 32.743 4.877 RESID 71 (M): H 8.114 8.114 7.562 0.552 RESID 72 (T): N 113.158 113.158 116.920 -3.762 RESID 72 (T): HA 4.483 4.483 4.552 -0.069 RESID 72 (T): CA 61.080 61.080 62.106 -1.026 RESID 72 (T): CB 71.670 71.670 70.034 1.636 RESID 72 (T): H 8.486 8.486 8.508 -0.022 RESID 73 (R): N 121.911 121.911 124.618 -2.707 RESID 73 (R): HA 3.909 3.909 4.050 -0.141 RESID 73 (R): CA 60.520 60.520 59.076 1.444 RESID 73 (R): CB 30.330 30.330 29.454 0.876 RESID 73 (R): H 8.961 8.961 8.829 0.132 RESID 74 (E): N 118.955 118.955 118.875 0.080 RESID 74 (E): HA 4.032 4.032 3.976 0.056 RESID 74 (E): CA 60.890 60.890 59.784 1.106 RESID 74 (E): CB 29.960 29.960 28.966 0.994 RESID 74 (E): H 8.833 8.833 8.734 0.099 RESID 75 (Q): N 121.077 121.077 118.628 2.449 RESID 75 (Q): HA 3.990 3.990 4.111 -0.121 RESID 75 (Q): CA 59.400 59.400 58.939 0.461 RESID 75 (Q): CB 29.390 29.390 28.343 1.047 RESID 75 (Q): H 7.801 7.801 7.601 0.200 RESID 76 (I): N 120.016 120.016 118.774 1.242 RESID 76 (I): HA 3.429 3.429 3.839 -0.410 RESID 76 (I): CA 66.860 66.860 63.333 3.527 RESID 76 (I): CB 38.710 38.710 36.720 1.990 RESID 76 (I): H 8.250 8.250 7.449 0.801 RESID 77 (Q): N 119.153 119.153 120.239 -1.086 RESID 77 (Q): HA 3.767 3.767 4.045 -0.278 RESID 77 (Q): CA 59.770 59.770 59.054 0.716 RESID 77 (Q): CB 29.080 29.080 28.250 0.830 RESID 77 (Q): H 8.295 8.295 8.156 0.139 RESID 78 (K): N 118.200 118.200 120.265 -2.065 RESID 78 (K): HA 4.154 4.154 4.025 0.129 RESID 78 (K): CA 60.150 60.150 59.313 0.837 RESID 78 (K): CB 33.310 33.310 32.219 1.091 RESID 78 (K): H 7.839 7.839 7.833 0.006 RESID 79 (E): N 120.133 120.133 119.443 0.690 RESID 79 (E): HA 4.142 4.142 3.991 0.151 RESID 79 (E): CA 60.330 60.330 59.483 0.848 RESID 79 (E): CB 30.610 30.610 29.607 1.003 RESID 79 (E): H 7.899 7.899 7.853 0.046 RESID 80 (Y): N 122.505 122.505 119.696 2.809 RESID 80 (Y): HA 3.942 3.942 4.225 -0.283 RESID 80 (Y): CA 62.760 62.760 61.485 1.275 RESID 80 (Y): CB 39.470 39.470 38.486 0.984 RESID 80 (Y): H 9.023 9.023 7.967 1.056 RESID 81 (D): N 120.497 120.497 119.724 0.773 RESID 81 (D): HA 4.217 4.217 4.407 -0.190 RESID 81 (D): CA 58.100 58.100 57.087 1.013 RESID 81 (D): CB 40.640 40.640 40.744 -0.104 RESID 81 (D): H 9.089 9.089 7.881 1.208 RESID 82 (A): N 122.397 122.397 122.325 0.072 RESID 82 (A): HA 4.187 4.187 4.057 0.130 RESID 82 (A): CA 55.830 55.830 55.119 0.711 RESID 82 (A): CB 18.920 18.920 18.555 0.365 RESID 82 (A): H 7.636 7.636 8.308 -0.672 RESID 83 (L): N 121.806 121.806 117.951 3.855 RESID 83 (L): HA 4.145 4.145 4.051 0.094 RESID 83 (L): CA 58.280 58.280 57.544 0.737 RESID 83 (L): CB 42.860 42.860 41.804 1.056 RESID 83 (L): H 7.727 7.727 7.650 0.077 RESID 84 (V): N 123.560 123.560 120.439 3.121 RESID 84 (V): HA 3.305 3.305 3.605 -0.300 RESID 84 (V): CA 68.040 68.040 66.795 1.245 RESID 84 (V): CB 32.190 32.190 31.421 0.769 RESID 84 (V): H 8.560 8.560 7.836 0.724 RESID 85 (K): N 121.398 121.398 120.490 0.908 RESID 85 (K): HA 4.092 4.092 4.227 -0.135 RESID 85 (K): CA 60.250 60.250 59.029 1.221 RESID 85 (K): CB 32.760 32.760 32.114 0.646 RESID 85 (K): H 7.956 7.956 8.441 -0.485 RESID 86 (S): N 114.825 114.825 114.654 0.171 RESID 86 (S): HA 4.298 4.298 4.167 0.131 RESID 86 (S): CA 62.810 62.810 62.047 0.763 RESID 86 (S): CB 63.640 63.640 63.168 0.472 RESID 86 (S): H 8.284 8.284 7.905 0.379 RESID 87 (S): N 118.845 118.845 117.909 0.936 RESID 87 (S): HA 4.269 4.269 3.969 0.300 RESID 87 (S): CA 62.940 62.940 61.912 1.028 RESID 87 (S): CB 63.870 63.870 63.089 0.781 RESID 87 (S): H 8.421 8.421 8.211 0.210 RESID 88 (E): N 124.809 124.809 120.554 4.255 RESID 88 (E): HA 4.052 4.052 3.874 0.178 RESID 88 (E): CA 60.230 60.230 59.085 1.145 RESID 88 (E): CB 30.230 30.230 29.141 1.089 RESID 88 (E): H 8.376 8.376 7.956 0.420 RESID 89 (D): N 122.193 122.193 119.851 2.342 RESID 89 (D): HA 4.411 4.411 4.400 0.011 RESID 89 (D): CA 57.910 57.910 56.510 1.400 RESID 89 (D): CB 40.580 40.580 40.995 -0.415 RESID 89 (D): H 8.734 8.734 7.766 0.968 RESID 90 (L): N 123.280 123.280 121.415 1.865 RESID 90 (L): HA 4.290 4.290 4.022 0.268 RESID 90 (L): CA 58.560 58.560 58.109 0.451 RESID 90 (L): CB 42.030 42.030 41.941 0.089 RESID 90 (L): H 7.986 7.986 7.356 0.630 RESID 91 (L): N 120.488 120.488 118.384 2.104 RESID 91 (L): HA 3.838 3.838 3.875 -0.037 RESID 91 (L): CA 59.200 59.200 57.787 1.413 RESID 91 (L): CB 41.510 41.510 40.897 0.613 RESID 91 (L): H 8.280 8.280 8.098 0.182 RESID 92 (S): N 113.817 113.817 114.523 -0.706 RESID 92 (S): HA 4.235 4.235 4.013 0.222 RESID 92 (S): CA 62.200 62.200 62.094 0.106 RESID 92 (S): CB 63.440 63.440 62.752 0.688 RESID 92 (S): H 8.219 8.219 7.821 0.398 RESID 93 (A): N 124.902 124.902 123.962 0.940 RESID 93 (A): HA 4.166 4.166 4.036 0.130 RESID 93 (A): CA 55.860 55.860 55.062 0.798 RESID 93 (A): CB 18.760 18.760 18.451 0.309 RESID 93 (A): H 7.949 7.949 7.533 0.416 RESID 94 (L): N 120.602 120.602 116.208 4.394 RESID 94 (L): HA 4.067 4.067 3.985 0.082 RESID 94 (L): CA 58.470 58.470 57.637 0.833 RESID 94 (L): CB 42.610 42.610 40.918 1.692 RESID 94 (L): H 8.587 8.587 7.781 0.806 RESID 95 (Q): N 119.525 119.525 119.646 -0.121 RESID 95 (Q): HA 4.048 4.048 4.031 0.017 RESID 95 (Q): CA 59.590 59.590 59.567 0.023 RESID 95 (Q): CB 28.840 28.840 28.369 0.471 RESID 95 (Q): H 8.561 8.561 8.497 0.064 RESID 96 (K): N 121.075 121.075 120.419 0.656 RESID 96 (K): HA 4.137 4.137 3.944 0.193 RESID 96 (K): CA 60.050 60.050 59.809 0.241 RESID 96 (K): CB 32.940 32.940 32.270 0.670 RESID 96 (K): H 8.003 8.003 7.778 0.225 RESID 97 (K): N 121.415 121.415 118.909 2.506 RESID 97 (K): HA 4.125 4.125 3.947 0.178 RESID 97 (K): CA 59.970 59.970 59.682 0.288 RESID 97 (K): CB 33.120 33.120 32.383 0.737 RESID 97 (K): H 7.903 7.903 7.889 0.014 RESID 98 (K): N 121.081 121.081 116.801 4.280 RESID 98 (K): HA 3.982 3.982 4.159 -0.177 RESID 98 (K): CA 60.010 60.010 58.429 1.581 RESID 98 (K): CB 33.120 33.120 31.583 1.537 RESID 98 (K): H 8.202 8.202 7.666 0.536 RESID 99 (Q): N 119.576 119.576 118.833 0.743 RESID 99 (Q): HA 4.124 4.124 4.080 0.044 RESID 99 (Q): CA 59.810 59.810 58.722 1.088 RESID 99 (Q): CB 28.960 28.960 29.359 -0.399 RESID 99 (Q): H 8.125 8.125 7.947 0.178 RESID 100 (Q): N 120.009 120.009 117.941 2.068 RESID 100 (Q): HA 4.121 4.121 4.205 -0.084 RESID 100 (Q): CA 59.590 59.590 58.129 1.461 RESID 100 (Q): CB 29.020 29.020 28.766 0.254 RESID 100 (Q): H 8.341 8.341 8.395 -0.054 RESID 101 (E): N 121.718 121.718 119.718 2.000 RESID 101 (E): HA 4.135 4.135 4.386 -0.251 RESID 101 (E): CA 60.430 60.430 56.501 3.929 RESID 101 (E): CB 30.140 30.140 27.740 2.400 RESID 101 (E): H 8.275 8.275 7.818 0.457 RESID 102 (E): N 121.412 121.412 116.835 4.577 RESID 102 (E): HA 4.116 4.116 4.422 -0.306 RESID 102 (E): CA 59.960 59.960 56.833 3.127 RESID 102 (E): CB 30.290 30.290 31.633 -1.343 RESID 102 (E): H 8.330 8.330 7.895 0.435 N HA C CA CB H RESID 18 (P): ----- -0.075 ----- 1.829 2.188 ----- RESID 19 (G): ----- ----- ----- 1.652 ----- ----- RESID 20 (S): ----- -0.240 ----- 1.881 0.492 ----- RESID 21 (L): -1.126 0.068 ----- -0.838 1.198 -0.343 RESID 22 (V): 0.857 0.064 ----- -1.032 1.065 -0.397 RESID 23 (K): 3.269 0.069 ----- -0.892 0.190 0.292 RESID 24 (V): 2.480 0.174 ----- 0.557 1.000 0.407 RESID 25 (G): 1.004 ----- ----- 0.164 ----- -0.090 RESID 26 (T): -2.364 0.125 ----- -0.325 1.334 0.059 RESID 27 (L): 1.666 0.147 ----- 1.505 2.189 -0.002 RESID 28 (K): -1.996 0.071 ----- 0.329 0.711 0.032 RESID 29 (K): 0.252 0.201 ----- -0.113 0.569 0.043 RESID 30 (R): -1.041 0.286 ----- 0.705 1.021 0.220 RESID 31 (L): -2.786 0.178 ----- -0.441 -0.315 -0.625 RESID 32 (D): 1.401 0.225 ----- 0.190 0.137 0.145 RESID 33 (K): -0.673 0.043 ----- -0.037 0.513 0.216 RESID 34 (F): 0.738 0.042 ----- 0.775 0.951 0.596 RESID 35 (N): -0.139 0.065 ----- 0.274 1.086 -0.100 RESID 36 (E): -0.630 0.117 ----- 0.196 0.802 0.221 RESID 37 (V): 0.325 0.156 ----- -0.535 1.038 -0.044 RESID 38 (V): -1.356 0.103 ----- -0.510 1.153 -0.005 RESID 39 (S): -1.977 0.051 ----- 0.384 0.708 -0.554 RESID 40 (A): -0.829 0.246 ----- -1.511 1.765 -0.341 RESID 41 (L): 4.052 0.242 ----- 0.141 0.676 0.047 RESID 42 (K): ----- 0.238 ----- 0.543 2.843 ----- RESID 43 (D): 3.296 0.023 ----- 1.141 0.145 0.713 RESID 44 (G): -2.784 ----- ----- 0.618 ----- -0.238 RESID 45 (K): 0.151 -0.038 ----- 0.426 0.921 -0.261 RESID 46 (P): ----- 0.031 ----- 0.947 0.827 ----- RESID 47 (E): -0.516 0.057 ----- 1.058 1.017 -0.484 RESID 48 (V): -0.573 0.318 ----- -0.218 1.226 -0.307 RESID 49 (N): 1.387 0.037 ----- 0.688 0.724 -0.056 RESID 50 (R): 0.064 0.121 ----- 0.312 0.558 -0.196 RESID 51 (Q): 0.755 0.012 ----- 0.956 0.762 -0.020 RESID 52 (I): 2.516 -0.234 ----- 0.749 1.471 -0.576 RESID 53 (K): 0.471 0.171 ----- -0.540 -0.115 0.349 RESID 54 (N): -1.274 0.066 ----- 0.512 0.503 0.321 RESID 55 (L): 3.084 0.153 ----- 0.660 0.720 -0.287 RESID 56 (E): 2.389 -0.284 ----- 1.831 0.734 0.488 RESID 57 (I): -0.617 0.158 ----- 0.510 1.119 0.058 RESID 58 (S): 2.256 0.262 ----- 0.914 0.365 0.153 RESID 59 (I): 4.425 0.053 ----- 1.349 1.395 0.132 RESID 60 (D): 1.892 0.125 ----- 0.532 -0.011 0.341 RESID 61 (A): 1.267 0.134 ----- 0.596 0.197 0.537 RESID 62 (L): 2.341 0.441 ----- -0.161 -0.653 0.088 RESID 63 (M): 1.381 0.014 ----- 1.667 2.166 0.492 RESID 64 (A): 0.693 0.077 ----- 1.033 0.719 0.107 RESID 65 (K): 3.449 -0.186 ----- 1.685 0.985 0.248 RESID 66 (I): 2.965 -0.163 ----- 2.759 1.940 0.183 RESID 67 (K): -0.819 -0.213 ----- 1.850 0.693 -0.236 RESID 68 (S): -1.973 0.024 ----- 1.115 1.978 0.051 RESID 69 (T): 3.614 0.133 ----- 1.197 1.467 0.699 RESID 70 (M): 0.171 -0.126 ----- 2.286 0.019 -0.237 RESID 71 (M): 3.163 0.371 ----- -0.459 4.877 0.552 RESID 72 (T): -3.762 -0.069 ----- -1.026 1.636 -0.022 RESID 73 (R): -2.707 -0.141 ----- 1.444 0.876 0.132 RESID 74 (E): 0.080 0.056 ----- 1.106 0.994 0.099 RESID 75 (Q): 2.449 -0.121 ----- 0.461 1.047 0.200 RESID 76 (I): 1.242 -0.410 ----- 3.527 1.990 0.801 RESID 77 (Q): -1.086 -0.278 ----- 0.716 0.830 0.139 RESID 78 (K): -2.065 0.129 ----- 0.837 1.091 0.006 RESID 79 (E): 0.690 0.151 ----- 0.848 1.003 0.046 RESID 80 (Y): 2.809 -0.283 ----- 1.275 0.984 1.056 RESID 81 (D): 0.773 -0.190 ----- 1.013 -0.104 1.208 RESID 82 (A): 0.072 0.130 ----- 0.711 0.365 -0.672 RESID 83 (L): 3.855 0.094 ----- 0.737 1.056 0.077 RESID 84 (V): 3.121 -0.300 ----- 1.245 0.769 0.724 RESID 85 (K): 0.908 -0.135 ----- 1.221 0.646 -0.485 RESID 86 (S): 0.171 0.131 ----- 0.763 0.472 0.379 RESID 87 (S): 0.936 0.300 ----- 1.028 0.781 0.210 RESID 88 (E): 4.255 0.178 ----- 1.145 1.089 0.420 RESID 89 (D): 2.342 0.011 ----- 1.400 -0.415 0.968 RESID 90 (L): 1.865 0.268 ----- 0.451 0.089 0.630 RESID 91 (L): 2.104 -0.037 ----- 1.413 0.613 0.182 RESID 92 (S): -0.706 0.222 ----- 0.106 0.688 0.398 RESID 93 (A): 0.940 0.130 ----- 0.798 0.309 0.416 RESID 94 (L): 4.394 0.082 ----- 0.833 1.692 0.806 RESID 95 (Q): -0.121 0.017 ----- 0.023 0.471 0.064 RESID 96 (K): 0.656 0.193 ----- 0.241 0.670 0.225 RESID 97 (K): 2.506 0.178 ----- 0.288 0.737 0.014 RESID 98 (K): 4.280 -0.177 ----- 1.581 1.537 0.536 RESID 99 (Q): 0.743 0.044 ----- 1.088 -0.399 0.178 RESID 100 (Q): 2.068 -0.084 ----- 1.461 0.254 -0.054 RESID 101 (E): 2.000 -0.251 ----- 3.929 2.400 0.457 RESID 102 (E): 4.577 -0.306 ----- 3.127 -1.343 0.435 DATA CS_STAT_INFO N RMS: 2.160 ppm Count: 81 Average Difference: -0.892 +/- 1.980 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 90 Average Difference: -0.052 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 86 Average Difference: -0.768 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 82 Average Difference: -0.889 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 81 Average Difference: -0.143 +/- 0.387 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 109.445 0.911 RESID 17 (G): CA 45.610 45.610 45.462 0.148 RESID 17 (G): H 8.065 8.065 8.500 -0.435 RESID 18 (P): HA 4.393 4.393 4.779 -0.386 RESID 18 (P): CA 64.670 64.670 62.633 2.037 RESID 18 (P): CB 32.700 32.700 32.915 -0.215 RESID 19 (G): CA 46.730 46.730 45.037 1.693 RESID 20 (S): HA 4.192 4.192 4.539 -0.347 RESID 20 (S): CA 60.960 60.960 57.827 3.133 RESID 20 (S): CB 64.250 64.250 63.326 0.924 RESID 21 (L): N 122.731 122.731 123.063 -0.332 RESID 21 (L): HA 4.120 4.120 3.963 0.157 RESID 21 (L): CA 57.720 57.720 58.485 -0.765 RESID 21 (L): CB 42.970 42.970 41.546 1.424 RESID 21 (L): H 8.052 8.052 8.543 -0.491 RESID 22 (V): N 119.948 119.948 118.779 1.169 RESID 22 (V): HA 3.753 3.753 3.597 0.156 RESID 22 (V): CA 65.350 65.350 66.178 -0.828 RESID 22 (V): CB 32.600 32.600 31.014 1.586 RESID 22 (V): H 7.676 7.676 8.126 -0.450 RESID 23 (K): N 122.400 122.400 119.611 2.789 RESID 23 (K): HA 4.187 4.187 3.931 0.256 RESID 23 (K): CA 58.830 58.830 59.443 -0.613 RESID 23 (K): CB 32.560 32.560 31.717 0.843 RESID 23 (K): H 7.830 7.830 7.645 0.185 RESID 24 (V): N 121.205 121.205 118.610 2.595 RESID 24 (V): HA 3.826 3.826 3.687 0.139 RESID 24 (V): CA 66.860 66.860 66.809 0.051 RESID 24 (V): CB 32.450 32.450 31.494 0.956 RESID 24 (V): H 8.194 8.194 7.599 0.595 RESID 25 (G): N 107.900 107.900 106.526 1.374 RESID 25 (G): CA 47.660 47.660 47.630 0.030 RESID 25 (G): H 8.446 8.446 8.277 0.169 RESID 26 (T): N 116.800 116.800 119.115 -2.315 RESID 26 (T): HA 4.109 4.109 3.952 0.157 RESID 26 (T): CA 66.300 66.300 66.141 0.159 RESID 26 (T): CB 69.690 69.690 68.272 1.419 RESID 26 (T): H 7.992 7.992 8.475 -0.483 RESID 27 (L): N 123.983 123.983 123.186 0.797 RESID 27 (L): HA 4.127 4.127 4.151 -0.024 RESID 27 (L): CA 58.470 58.470 57.688 0.782 RESID 27 (L): CB 42.810 42.810 41.709 1.101 RESID 27 (L): H 7.934 7.934 7.987 -0.053 RESID 28 (K): N 117.513 117.513 119.381 -1.868 RESID 28 (K): HA 3.903 3.903 3.866 0.037 RESID 28 (K): CA 60.150 60.150 60.119 0.031 RESID 28 (K): CB 32.730 32.730 32.196 0.534 RESID 28 (K): H 7.824 7.824 7.825 -0.001 RESID 29 (K): N 119.275 119.275 118.649 0.626 RESID 29 (K): HA 4.151 4.151 3.998 0.153 RESID 29 (K): CA 59.460 59.460 59.394 0.066 RESID 29 (K): CB 32.750 32.750 32.154 0.596 RESID 29 (K): H 7.685 7.685 7.675 0.010 RESID 30 (R): N 119.090 119.090 120.594 -1.504 RESID 30 (R): HA 4.060 4.060 3.806 0.254 RESID 30 (R): CA 59.030 59.030 59.032 -0.002 RESID 30 (R): CB 30.510 30.510 29.964 0.546 RESID 30 (R): H 7.709 7.709 7.561 0.148 RESID 31 (L): N 118.473 118.473 121.291 -2.818 RESID 31 (L): HA 3.977 3.977 4.163 -0.186 RESID 31 (L): CA 58.080 58.080 58.516 -0.436 RESID 31 (L): CB 41.320 41.320 42.021 -0.701 RESID 31 (L): H 7.595 7.595 8.431 -0.836 RESID 32 (D): N 120.020 120.020 118.935 1.085 RESID 32 (D): HA 4.439 4.439 4.276 0.163 RESID 32 (D): CA 57.980 57.980 57.665 0.315 RESID 32 (D): CB 40.880 40.880 40.232 0.648 RESID 32 (D): H 7.858 7.858 7.877 -0.019 RESID 33 (K): N 119.708 119.708 120.595 -0.887 RESID 33 (K): HA 4.198 4.198 3.995 0.203 RESID 33 (K): CA 58.470 58.470 58.637 -0.167 RESID 33 (K): CB 32.190 32.190 31.690 0.500 RESID 33 (K): H 7.564 7.564 7.430 0.134 RESID 34 (F): N 118.256 118.256 117.842 0.414 RESID 34 (F): HA 4.251 4.251 4.189 0.062 RESID 34 (F): CA 60.710 60.710 60.615 0.095 RESID 34 (F): CB 38.750 38.750 37.896 0.854 RESID 34 (F): H 7.884 7.884 7.579 0.305 RESID 35 (N): N 117.779 117.779 117.559 0.220 RESID 35 (N): HA 4.460 4.460 4.435 0.025 RESID 35 (N): CA 57.350 57.350 56.880 0.470 RESID 35 (N): CB 39.000 39.000 38.060 0.940 RESID 35 (N): H 8.054 8.054 7.969 0.085 RESID 36 (E): N 120.312 120.312 120.794 -0.482 RESID 36 (E): HA 4.106 4.106 4.085 0.021 RESID 36 (E): CA 59.770 59.770 59.524 0.246 RESID 36 (E): CB 30.510 30.510 29.556 0.954 RESID 36 (E): H 7.983 7.983 7.751 0.232 RESID 37 (V): N 119.756 119.756 119.379 0.377 RESID 37 (V): HA 3.842 3.842 3.767 0.075 RESID 37 (V): CA 66.110 66.110 66.154 -0.045 RESID 37 (V): CB 32.680 32.680 31.188 1.492 RESID 37 (V): H 7.670 7.670 7.870 -0.200 RESID 38 (V): N 118.300 118.300 119.938 -1.638 RESID 38 (V): HA 3.677 3.677 3.718 -0.041 RESID 38 (V): CA 66.550 66.550 65.667 0.883 RESID 38 (V): CB 32.480 32.480 30.692 1.788 RESID 38 (V): H 8.159 8.159 8.441 -0.282 RESID 39 (S): N 113.952 113.952 116.646 -2.694 RESID 39 (S): HA 4.170 4.170 4.183 -0.013 RESID 39 (S): CA 61.880 61.880 61.803 0.077 RESID 39 (S): CB 63.740 63.740 62.966 0.774 RESID 39 (S): H 7.773 7.773 8.579 -0.806 RESID 40 (A): N 122.572 122.572 122.449 0.123 RESID 40 (A): HA 4.425 4.425 4.168 0.257 RESID 40 (A): CA 52.880 52.880 53.838 -0.958 RESID 40 (A): CB 20.450 20.450 19.074 1.376 RESID 40 (A): H 7.436 7.436 7.580 -0.144 RESID 41 (L): N 120.677 120.677 115.732 4.945 RESID 41 (L): HA 4.381 4.381 4.626 -0.245 RESID 41 (L): CA 55.860 55.860 53.142 2.718 RESID 41 (L): CB 43.190 43.190 41.981 1.209 RESID 41 (L): H 7.499 7.499 7.362 0.137 RESID 42 (K): HA 4.285 4.285 4.120 0.165 RESID 42 (K): CA 58.250 58.250 56.997 1.253 RESID 42 (K): CB 33.870 33.870 31.225 2.645 RESID 43 (D): N 120.989 120.989 121.949 -0.960 RESID 43 (D): HA 4.801 4.801 4.546 0.255 RESID 43 (D): CA 54.560 54.560 54.218 0.342 RESID 43 (D): CB 43.440 43.440 42.392 1.048 RESID 43 (D): H 8.513 8.513 7.747 0.766 RESID 44 (G): N 108.379 108.379 111.612 -3.233 RESID 44 (G): CA 46.540 46.540 45.942 0.598 RESID 44 (G): H 8.425 8.425 8.678 -0.253 RESID 45 (K): N 119.932 119.932 119.876 0.056 RESID 45 (K): HA 4.079 4.079 4.133 -0.054 RESID 45 (K): CA 60.520 60.520 60.036 0.484 RESID 45 (K): CB 31.070 31.070 30.225 0.845 RESID 45 (K): H 8.269 8.269 8.567 -0.298 RESID 46 (P): HA 4.308 4.308 4.361 -0.053 RESID 46 (P): CA 67.040 67.040 65.914 1.126 RESID 46 (P): CB 31.820 31.820 31.116 0.704 RESID 47 (E): N 118.526 118.526 119.074 -0.548 RESID 47 (E): HA 4.133 4.133 4.095 0.038 RESID 47 (E): CA 60.170 60.170 58.944 1.226 RESID 47 (E): CB 29.910 29.910 28.684 1.226 RESID 47 (E): H 8.189 8.189 8.602 -0.413 RESID 48 (V): N 120.183 120.183 121.247 -1.064 RESID 48 (V): HA 3.912 3.912 3.586 0.326 RESID 48 (V): CA 66.300 66.300 65.995 0.305 RESID 48 (V): CB 32.360 32.360 31.843 0.517 RESID 48 (V): H 7.744 7.744 8.332 -0.588 RESID 49 (N): N 119.700 119.700 117.608 2.092 RESID 49 (N): HA 4.450 4.450 4.415 0.035 RESID 49 (N): CA 57.050 57.050 56.461 0.589 RESID 49 (N): CB 38.650 38.650 37.834 0.816 RESID 49 (N): H 8.582 8.582 8.461 0.120 RESID 50 (R): N 121.009 121.009 120.336 0.673 RESID 50 (R): HA 4.137 4.137 4.035 0.102 RESID 50 (R): CA 59.770 59.770 59.217 0.553 RESID 50 (R): CB 30.770 30.770 29.929 0.841 RESID 50 (R): H 7.848 7.848 7.858 -0.010 RESID 51 (Q): N 119.394 119.394 118.605 0.789 RESID 51 (Q): HA 4.063 4.063 4.049 0.014 RESID 51 (Q): CA 60.010 60.010 59.419 0.591 RESID 51 (Q): CB 29.770 29.770 28.842 0.928 RESID 51 (Q): H 7.685 7.685 7.652 0.033 RESID 52 (I): N 122.006 122.006 119.033 2.973 RESID 52 (I): HA 3.454 3.454 3.628 -0.174 RESID 52 (I): CA 66.300 66.300 65.171 1.129 RESID 52 (I): CB 38.900 38.900 37.105 1.795 RESID 52 (I): H 8.293 8.293 8.742 -0.449 RESID 53 (K): N 121.163 121.163 120.755 0.408 RESID 53 (K): HA 4.171 4.171 3.902 0.269 RESID 53 (K): CA 59.050 59.050 59.994 -0.944 RESID 53 (K): CB 31.930 31.930 32.142 -0.212 RESID 53 (K): H 8.169 8.169 8.367 -0.198 RESID 54 (N): N 117.219 117.219 118.090 -0.871 RESID 54 (N): HA 4.483 4.483 4.422 0.061 RESID 54 (N): CA 56.610 56.610 56.065 0.545 RESID 54 (N): CB 38.440 38.440 37.962 0.478 RESID 54 (N): H 8.171 8.171 7.894 0.277 RESID 55 (L): N 123.907 123.907 121.377 2.530 RESID 55 (L): HA 4.205 4.205 3.949 0.256 RESID 55 (L): CA 58.840 58.840 58.754 0.086 RESID 55 (L): CB 42.070 42.070 41.455 0.615 RESID 55 (L): H 7.702 7.702 7.898 -0.196 RESID 56 (E): N 121.779 121.779 120.084 1.695 RESID 56 (E): HA 3.702 3.702 4.034 -0.332 RESID 56 (E): CA 61.450 61.450 59.762 1.688 RESID 56 (E): CB 30.330 30.330 29.476 0.854 RESID 56 (E): H 8.442 8.442 8.205 0.237 RESID 57 (I): N 119.133 119.133 119.996 -0.863 RESID 57 (I): HA 3.883 3.883 3.745 0.138 RESID 57 (I): CA 65.550 65.550 65.365 0.185 RESID 57 (I): CB 38.950 38.950 37.848 1.102 RESID 57 (I): H 8.531 8.531 8.398 0.133 RESID 58 (S): N 118.622 118.622 116.436 2.186 RESID 58 (S): HA 4.322 4.322 4.145 0.177 RESID 58 (S): CA 62.940 62.940 62.939 0.001 RESID 58 (S): CB 63.500 63.500 62.941 0.560 RESID 58 (S): H 8.027 8.027 7.978 0.049 RESID 59 (I): N 126.416 126.416 122.112 4.304 RESID 59 (I): HA 3.628 3.628 3.623 0.005 RESID 59 (I): CA 66.910 66.910 65.948 0.963 RESID 59 (I): CB 39.160 39.160 37.710 1.450 RESID 59 (I): H 8.543 8.543 8.683 -0.140 RESID 60 (D): N 121.563 121.563 119.646 1.917 RESID 60 (D): HA 4.407 4.407 4.320 0.087 RESID 60 (D): CA 58.280 58.280 57.509 0.771 RESID 60 (D): CB 40.760 40.760 40.271 0.489 RESID 60 (D): H 8.406 8.406 7.979 0.427 RESID 61 (A): N 123.500 123.500 122.664 0.836 RESID 61 (A): HA 4.202 4.202 4.053 0.149 RESID 61 (A): CA 55.710 55.710 55.063 0.647 RESID 61 (A): CB 18.660 18.660 18.483 0.177 RESID 61 (A): H 8.538 8.538 7.971 0.567 RESID 62 (L): N 121.942 121.942 120.058 1.884 RESID 62 (L): HA 4.294 4.294 3.913 0.381 RESID 62 (L): CA 58.660 58.660 58.602 0.058 RESID 62 (L): CB 41.140 41.140 41.871 -0.731 RESID 62 (L): H 7.801 7.801 7.790 0.011 RESID 63 (M): N 118.068 118.068 118.560 -0.492 RESID 63 (M): HA 3.945 3.945 3.867 0.078 RESID 63 (M): CA 60.330 60.330 59.278 1.052 RESID 63 (M): CB 33.110 33.110 32.456 0.654 RESID 63 (M): H 8.261 8.261 7.810 0.451 RESID 64 (A): N 120.428 120.428 118.217 2.211 RESID 64 (A): HA 4.101 4.101 4.083 0.018 RESID 64 (A): CA 55.770 55.770 54.588 1.182 RESID 64 (A): CB 18.770 18.770 18.337 0.433 RESID 64 (A): H 8.045 8.045 7.789 0.256 RESID 65 (K): N 121.947 121.947 116.532 5.415 RESID 65 (K): HA 4.039 4.039 4.257 -0.218 RESID 65 (K): CA 60.520 60.520 58.398 2.122 RESID 65 (K): CB 33.680 33.680 32.914 0.766 RESID 65 (K): H 8.063 8.063 7.676 0.387 RESID 66 (I): N 121.189 121.189 117.990 3.199 RESID 66 (I): HA 3.750 3.750 3.953 -0.203 RESID 66 (I): CA 65.740 65.740 62.664 3.076 RESID 66 (I): CB 39.120 39.120 37.448 1.672 RESID 66 (I): H 8.437 8.437 8.244 0.193 RESID 67 (K): N 117.119 117.119 117.982 -0.863 RESID 67 (K): HA 4.136 4.136 4.341 -0.205 RESID 67 (K): CA 59.210 59.210 56.594 2.615 RESID 67 (K): CB 33.680 33.680 32.833 0.847 RESID 67 (K): H 7.622 7.622 7.854 -0.232 RESID 68 (S): N 111.824 111.824 113.255 -1.431 RESID 68 (S): HA 4.602 4.602 4.646 -0.044 RESID 68 (S): CA 59.960 59.960 58.708 1.252 RESID 68 (S): CB 65.750 65.750 64.439 1.311 RESID 68 (S): H 7.750 7.750 7.503 0.247 RESID 69 (T): N 115.916 115.916 113.555 2.361 RESID 69 (T): HA 4.596 4.596 4.528 0.068 RESID 69 (T): CA 62.460 62.460 61.903 0.557 RESID 69 (T): CB 71.650 71.650 70.134 1.516 RESID 69 (T): H 7.972 7.972 7.559 0.413 RESID 70 (M): N 121.343 121.343 121.919 -0.576 RESID 70 (M): HA 4.551 4.551 4.598 -0.047 RESID 70 (M): CA 56.050 56.050 54.728 1.322 RESID 70 (M): CB 32.500 32.500 32.189 0.311 RESID 70 (M): H 8.306 8.306 8.705 -0.399 RESID 71 (M): N 123.196 123.196 120.445 2.751 RESID 71 (M): HA 4.706 4.706 4.294 0.412 RESID 71 (M): CA 55.860 55.860 56.373 -0.513 RESID 71 (M): CB 37.620 37.620 33.248 4.372 RESID 71 (M): H 8.114 8.114 7.378 0.736 RESID 72 (T): N 113.158 113.158 119.549 -6.391 RESID 72 (T): HA 4.483 4.483 4.364 0.119 RESID 72 (T): CA 61.080 61.080 62.291 -1.212 RESID 72 (T): CB 71.670 71.670 69.724 1.946 RESID 72 (T): H 8.486 8.486 8.291 0.195 RESID 73 (R): N 121.911 121.911 126.035 -4.124 RESID 73 (R): HA 3.909 3.909 3.893 0.016 RESID 73 (R): CA 60.520 60.520 60.085 0.435 RESID 73 (R): CB 30.330 30.330 30.149 0.181 RESID 73 (R): H 8.961 8.961 8.898 0.063 RESID 74 (E): N 118.955 118.955 118.592 0.363 RESID 74 (E): HA 4.032 4.032 4.052 -0.020 RESID 74 (E): CA 60.890 60.890 60.109 0.780 RESID 74 (E): CB 29.960 29.960 29.117 0.843 RESID 74 (E): H 8.833 8.833 8.683 0.150 RESID 75 (Q): N 121.077 121.077 118.890 2.187 RESID 75 (Q): HA 3.990 3.990 4.149 -0.159 RESID 75 (Q): CA 59.400 59.400 58.529 0.871 RESID 75 (Q): CB 29.390 29.390 28.239 1.151 RESID 75 (Q): H 7.801 7.801 7.755 0.046 RESID 76 (I): N 120.016 120.016 120.469 -0.453 RESID 76 (I): HA 3.429 3.429 3.839 -0.410 RESID 76 (I): CA 66.860 66.860 64.100 2.760 RESID 76 (I): CB 38.710 38.710 36.720 1.990 RESID 76 (I): H 8.250 8.250 7.711 0.539 RESID 77 (Q): N 119.153 119.153 119.667 -0.514 RESID 77 (Q): HA 3.767 3.767 4.046 -0.279 RESID 77 (Q): CA 59.770 59.770 59.163 0.607 RESID 77 (Q): CB 29.080 29.080 28.412 0.668 RESID 77 (Q): H 8.295 8.295 8.684 -0.389 RESID 78 (K): N 118.200 118.200 120.502 -2.302 RESID 78 (K): HA 4.154 4.154 4.058 0.096 RESID 78 (K): CA 60.150 60.150 59.821 0.330 RESID 78 (K): CB 33.310 33.310 32.371 0.939 RESID 78 (K): H 7.839 7.839 7.879 -0.040 RESID 79 (E): N 120.133 120.133 119.233 0.900 RESID 79 (E): HA 4.142 4.142 4.009 0.133 RESID 79 (E): CA 60.330 60.330 59.708 0.623 RESID 79 (E): CB 30.610 30.610 29.576 1.034 RESID 79 (E): H 7.899 7.899 8.110 -0.211 RESID 80 (Y): N 122.505 122.505 120.257 2.248 RESID 80 (Y): HA 3.942 3.942 4.228 -0.286 RESID 80 (Y): CA 62.760 62.760 61.545 1.215 RESID 80 (Y): CB 39.470 39.470 38.302 1.168 RESID 80 (Y): H 9.023 9.023 8.041 0.982 RESID 81 (D): N 120.497 120.497 119.237 1.260 RESID 81 (D): HA 4.217 4.217 4.220 -0.003 RESID 81 (D): CA 58.100 58.100 57.119 0.981 RESID 81 (D): CB 40.640 40.640 40.185 0.455 RESID 81 (D): H 9.089 9.089 7.570 1.519 RESID 82 (A): N 122.397 122.397 122.428 -0.031 RESID 82 (A): HA 4.187 4.187 4.096 0.091 RESID 82 (A): CA 55.830 55.830 55.050 0.780 RESID 82 (A): CB 18.920 18.920 18.431 0.489 RESID 82 (A): H 7.636 7.636 8.342 -0.706 RESID 83 (L): N 121.806 121.806 118.408 3.398 RESID 83 (L): HA 4.145 4.145 4.030 0.115 RESID 83 (L): CA 58.280 58.280 57.749 0.530 RESID 83 (L): CB 42.860 42.860 41.994 0.866 RESID 83 (L): H 7.727 7.727 7.621 0.106 RESID 84 (V): N 123.560 123.560 120.271 3.289 RESID 84 (V): HA 3.305 3.305 3.547 -0.242 RESID 84 (V): CA 68.040 68.040 65.979 2.061 RESID 84 (V): CB 32.190 32.190 30.379 1.811 RESID 84 (V): H 8.560 8.560 7.656 0.904 RESID 85 (K): N 121.398 121.398 120.181 1.217 RESID 85 (K): HA 4.092 4.092 4.038 0.054 RESID 85 (K): CA 60.250 60.250 59.751 0.499 RESID 85 (K): CB 32.760 32.760 32.025 0.735 RESID 85 (K): H 7.956 7.956 8.475 -0.519 RESID 86 (S): N 114.825 114.825 115.007 -0.182 RESID 86 (S): HA 4.298 4.298 4.234 0.064 RESID 86 (S): CA 62.810 62.810 61.581 1.230 RESID 86 (S): CB 63.640 63.640 63.026 0.614 RESID 86 (S): H 8.284 8.284 7.884 0.400 RESID 87 (S): N 118.845 118.845 118.076 0.769 RESID 87 (S): HA 4.269 4.269 3.931 0.338 RESID 87 (S): CA 62.940 62.940 61.883 1.057 RESID 87 (S): CB 63.870 63.870 63.144 0.726 RESID 87 (S): H 8.421 8.421 8.332 0.089 RESID 88 (E): N 124.809 124.809 120.060 4.749 RESID 88 (E): HA 4.052 4.052 3.878 0.174 RESID 88 (E): CA 60.230 60.230 58.989 1.241 RESID 88 (E): CB 30.230 30.230 28.947 1.283 RESID 88 (E): H 8.376 8.376 7.981 0.395 RESID 89 (D): N 122.193 122.193 120.339 1.854 RESID 89 (D): HA 4.411 4.411 4.390 0.021 RESID 89 (D): CA 57.910 57.910 56.599 1.311 RESID 89 (D): CB 40.580 40.580 40.856 -0.276 RESID 89 (D): H 8.734 8.734 7.691 1.043 RESID 90 (L): N 123.280 123.280 121.283 1.997 RESID 90 (L): HA 4.290 4.290 3.998 0.292 RESID 90 (L): CA 58.560 58.560 57.618 0.942 RESID 90 (L): CB 42.030 42.030 41.865 0.165 RESID 90 (L): H 7.986 7.986 7.404 0.582 RESID 91 (L): N 120.488 120.488 118.603 1.885 RESID 91 (L): HA 3.838 3.838 3.751 0.087 RESID 91 (L): CA 59.200 59.200 58.125 1.075 RESID 91 (L): CB 41.510 41.510 40.986 0.524 RESID 91 (L): H 8.280 8.280 7.678 0.602 RESID 92 (S): N 113.817 113.817 115.618 -1.801 RESID 92 (S): HA 4.235 4.235 4.258 -0.023 RESID 92 (S): CA 62.200 62.200 62.015 0.185 RESID 92 (S): CB 63.440 63.440 62.672 0.768 RESID 92 (S): H 8.219 8.219 7.915 0.304 RESID 93 (A): N 124.902 124.902 124.030 0.872 RESID 93 (A): HA 4.166 4.166 4.074 0.092 RESID 93 (A): CA 55.860 55.860 54.831 1.030 RESID 93 (A): CB 18.760 18.760 18.314 0.446 RESID 93 (A): H 7.949 7.949 7.654 0.295 RESID 94 (L): N 120.602 120.602 120.089 0.513 RESID 94 (L): HA 4.067 4.067 3.868 0.199 RESID 94 (L): CA 58.470 58.470 58.764 -0.294 RESID 94 (L): CB 42.610 42.610 41.778 0.832 RESID 94 (L): H 8.587 8.587 7.947 0.640 RESID 95 (Q): N 119.525 119.525 118.014 1.511 RESID 95 (Q): HA 4.048 4.048 3.898 0.150 RESID 95 (Q): CA 59.590 59.590 59.599 -0.009 RESID 95 (Q): CB 28.840 28.840 28.373 0.467 RESID 95 (Q): H 8.561 8.561 8.345 0.216 RESID 96 (K): N 121.075 121.075 119.270 1.805 RESID 96 (K): HA 4.137 4.137 3.943 0.194 RESID 96 (K): CA 60.050 60.050 59.529 0.521 RESID 96 (K): CB 32.940 32.940 32.153 0.787 RESID 96 (K): H 8.003 8.003 7.752 0.251 RESID 97 (K): N 121.415 121.415 119.604 1.811 RESID 97 (K): HA 4.125 4.125 3.987 0.138 RESID 97 (K): CA 59.970 59.970 59.915 0.055 RESID 97 (K): CB 33.120 33.120 32.266 0.854 RESID 97 (K): H 7.903 7.903 7.792 0.111 RESID 98 (K): N 121.081 121.081 119.712 1.369 RESID 98 (K): HA 3.982 3.982 3.972 0.010 RESID 98 (K): CA 60.010 60.010 60.225 -0.215 RESID 98 (K): CB 33.120 33.120 32.282 0.838 RESID 98 (K): H 8.202 8.202 7.921 0.281 RESID 99 (Q): N 119.576 119.576 118.708 0.868 RESID 99 (Q): HA 4.124 4.124 4.060 0.064 RESID 99 (Q): CA 59.810 59.810 58.586 1.224 RESID 99 (Q): CB 28.960 28.960 28.281 0.679 RESID 99 (Q): H 8.125 8.125 8.256 -0.131 RESID 100 (Q): N 120.009 120.009 118.383 1.626 RESID 100 (Q): HA 4.121 4.121 4.197 -0.076 RESID 100 (Q): CA 59.590 59.590 57.292 2.298 RESID 100 (Q): CB 29.020 29.020 29.071 -0.051 RESID 100 (Q): H 8.341 8.341 8.002 0.339 RESID 101 (E): N 121.718 121.718 119.451 2.267 RESID 101 (E): HA 4.135 4.135 4.206 -0.071 RESID 101 (E): CA 60.430 60.430 57.486 2.944 RESID 101 (E): CB 30.140 30.140 30.523 -0.383 RESID 101 (E): H 8.275 8.275 8.102 0.173 RESID 102 (E): N 121.412 121.412 117.585 3.827 RESID 102 (E): HA 4.116 4.116 4.057 0.059 RESID 102 (E): CA 59.960 59.960 57.926 2.034 RESID 102 (E): CB 30.290 30.290 28.907 1.383 RESID 102 (E): H 8.330 8.330 8.340 -0.010 N HA C CA CB H RESID 18 (P): ----- -0.386 ----- 2.037 -0.215 ----- RESID 19 (G): ----- ----- ----- 1.693 ----- ----- RESID 20 (S): ----- -0.347 ----- 3.133 0.924 ----- RESID 21 (L): -0.332 0.157 ----- -0.765 1.424 -0.491 RESID 22 (V): 1.169 0.156 ----- -0.828 1.586 -0.450 RESID 23 (K): 2.789 0.256 ----- -0.613 0.843 0.185 RESID 24 (V): 2.595 0.139 ----- 0.051 0.956 0.595 RESID 25 (G): 1.374 ----- ----- 0.030 ----- 0.169 RESID 26 (T): -2.315 0.157 ----- 0.159 1.419 -0.483 RESID 27 (L): 0.797 -0.024 ----- 0.782 1.101 -0.053 RESID 28 (K): -1.868 0.037 ----- 0.031 0.534 -0.001 RESID 29 (K): 0.626 0.153 ----- 0.066 0.596 0.010 RESID 30 (R): -1.504 0.254 ----- -0.002 0.546 0.148 RESID 31 (L): -2.818 -0.186 ----- -0.436 -0.701 -0.836 RESID 32 (D): 1.085 0.163 ----- 0.315 0.648 -0.019 RESID 33 (K): -0.887 0.203 ----- -0.167 0.500 0.134 RESID 34 (F): 0.414 0.062 ----- 0.095 0.854 0.305 RESID 35 (N): 0.220 0.025 ----- 0.470 0.940 0.085 RESID 36 (E): -0.482 0.021 ----- 0.246 0.954 0.232 RESID 37 (V): 0.377 0.075 ----- -0.045 1.492 -0.200 RESID 38 (V): -1.638 -0.041 ----- 0.883 1.788 -0.282 RESID 39 (S): -2.694 -0.013 ----- 0.077 0.774 -0.806 RESID 40 (A): 0.123 0.257 ----- -0.958 1.376 -0.144 RESID 41 (L): 4.945 -0.245 ----- 2.718 1.209 0.137 RESID 42 (K): ----- 0.165 ----- 1.253 2.645 ----- RESID 43 (D): -0.960 0.255 ----- 0.342 1.048 0.766 RESID 44 (G): -3.233 ----- ----- 0.598 ----- -0.253 RESID 45 (K): 0.056 -0.054 ----- 0.484 0.845 -0.298 RESID 46 (P): ----- -0.053 ----- 1.126 0.704 ----- RESID 47 (E): -0.548 0.038 ----- 1.226 1.226 -0.413 RESID 48 (V): -1.064 0.326 ----- 0.305 0.517 -0.588 RESID 49 (N): 2.092 0.035 ----- 0.589 0.816 0.120 RESID 50 (R): 0.673 0.102 ----- 0.553 0.841 -0.010 RESID 51 (Q): 0.789 0.014 ----- 0.591 0.928 0.033 RESID 52 (I): 2.973 -0.174 ----- 1.129 1.795 -0.449 RESID 53 (K): 0.408 0.269 ----- -0.944 -0.212 -0.198 RESID 54 (N): -0.871 0.061 ----- 0.545 0.478 0.277 RESID 55 (L): 2.530 0.256 ----- 0.086 0.615 -0.196 RESID 56 (E): 1.695 -0.332 ----- 1.688 0.854 0.237 RESID 57 (I): -0.863 0.138 ----- 0.185 1.102 0.133 RESID 58 (S): 2.186 0.177 ----- 0.001 0.560 0.049 RESID 59 (I): 4.304 0.005 ----- 0.963 1.450 -0.140 RESID 60 (D): 1.917 0.087 ----- 0.771 0.489 0.427 RESID 61 (A): 0.836 0.149 ----- 0.647 0.177 0.567 RESID 62 (L): 1.884 0.381 ----- 0.058 -0.731 0.011 RESID 63 (M): -0.492 0.078 ----- 1.052 0.654 0.451 RESID 64 (A): 2.211 0.018 ----- 1.182 0.433 0.256 RESID 65 (K): 5.415 -0.218 ----- 2.122 0.766 0.387 RESID 66 (I): 3.199 -0.203 ----- 3.076 1.672 0.193 RESID 67 (K): -0.863 -0.205 ----- 2.615 0.847 -0.232 RESID 68 (S): -1.431 -0.044 ----- 1.252 1.311 0.247 RESID 69 (T): 2.361 0.068 ----- 0.557 1.516 0.413 RESID 70 (M): -0.576 -0.047 ----- 1.322 0.311 -0.399 RESID 71 (M): 2.751 0.412 ----- -0.513 4.372 0.736 RESID 72 (T): -6.391 0.119 ----- -1.212 1.946 0.195 RESID 73 (R): -4.124 0.016 ----- 0.435 0.181 0.063 RESID 74 (E): 0.363 -0.020 ----- 0.780 0.843 0.150 RESID 75 (Q): 2.187 -0.159 ----- 0.871 1.151 0.046 RESID 76 (I): -0.453 -0.410 ----- 2.760 1.990 0.539 RESID 77 (Q): -0.514 -0.279 ----- 0.607 0.668 -0.389 RESID 78 (K): -2.302 0.096 ----- 0.330 0.939 -0.040 RESID 79 (E): 0.900 0.133 ----- 0.623 1.034 -0.211 RESID 80 (Y): 2.248 -0.286 ----- 1.215 1.168 0.982 RESID 81 (D): 1.260 -0.003 ----- 0.981 0.455 1.519 RESID 82 (A): -0.031 0.091 ----- 0.780 0.489 -0.706 RESID 83 (L): 3.398 0.115 ----- 0.530 0.866 0.106 RESID 84 (V): 3.289 -0.242 ----- 2.061 1.811 0.904 RESID 85 (K): 1.217 0.054 ----- 0.499 0.735 -0.519 RESID 86 (S): -0.182 0.064 ----- 1.230 0.614 0.400 RESID 87 (S): 0.769 0.338 ----- 1.057 0.726 0.089 RESID 88 (E): 4.749 0.174 ----- 1.241 1.283 0.395 RESID 89 (D): 1.854 0.021 ----- 1.311 -0.276 1.043 RESID 90 (L): 1.997 0.292 ----- 0.942 0.165 0.582 RESID 91 (L): 1.885 0.087 ----- 1.075 0.524 0.602 RESID 92 (S): -1.801 -0.023 ----- 0.185 0.768 0.304 RESID 93 (A): 0.872 0.092 ----- 1.030 0.446 0.295 RESID 94 (L): 0.513 0.199 ----- -0.294 0.832 0.640 RESID 95 (Q): 1.511 0.150 ----- -0.009 0.467 0.216 RESID 96 (K): 1.805 0.194 ----- 0.521 0.787 0.251 RESID 97 (K): 1.811 0.138 ----- 0.055 0.854 0.111 RESID 98 (K): 1.369 0.010 ----- -0.215 0.838 0.281 RESID 99 (Q): 0.868 0.064 ----- 1.224 0.679 -0.131 RESID 100 (Q): 1.626 -0.076 ----- 2.298 -0.051 0.339 RESID 101 (E): 2.267 -0.071 ----- 2.944 -0.383 0.173 RESID 102 (E): 3.827 0.059 ----- 2.034 1.383 -0.010 DATA CS_STAT_INFO N RMS: 2.161 ppm Count: 81 Average Difference: -0.704 +/- 2.055 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 90 Average Difference: -0.053 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 86 Average Difference: -0.719 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 82 Average Difference: -0.872 +/- 0.703 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 81 Average Difference: -0.101 +/- 0.423 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 111.763 -1.407 RESID 17 (G): CA 45.610 45.610 44.300 1.310 RESID 17 (G): H 8.065 8.065 8.395 -0.330 RESID 18 (P): HA 4.393 4.393 4.507 -0.114 RESID 18 (P): CA 64.670 64.670 62.781 1.889 RESID 18 (P): CB 32.700 32.700 32.223 0.477 RESID 19 (G): CA 46.730 46.730 45.574 1.156 RESID 20 (S): HA 4.192 4.192 4.310 -0.118 RESID 20 (S): CA 60.960 60.960 58.114 2.846 RESID 20 (S): CB 64.250 64.250 63.135 1.115 RESID 21 (L): N 122.731 122.731 123.669 -0.938 RESID 21 (L): HA 4.120 4.120 4.034 0.086 RESID 21 (L): CA 57.720 57.720 58.011 -0.291 RESID 21 (L): CB 42.970 42.970 41.426 1.544 RESID 21 (L): H 8.052 8.052 8.224 -0.172 RESID 22 (V): N 119.948 119.948 118.565 1.383 RESID 22 (V): HA 3.753 3.753 3.511 0.242 RESID 22 (V): CA 65.350 65.350 66.188 -0.838 RESID 22 (V): CB 32.600 32.600 31.703 0.896 RESID 22 (V): H 7.676 7.676 8.265 -0.589 RESID 23 (K): N 122.400 122.400 119.386 3.014 RESID 23 (K): HA 4.187 4.187 3.988 0.199 RESID 23 (K): CA 58.830 58.830 59.281 -0.451 RESID 23 (K): CB 32.560 32.560 32.113 0.447 RESID 23 (K): H 7.830 7.830 7.594 0.236 RESID 24 (V): N 121.205 121.205 118.926 2.279 RESID 24 (V): HA 3.826 3.826 3.788 0.038 RESID 24 (V): CA 66.860 66.860 66.705 0.155 RESID 24 (V): CB 32.450 32.450 31.047 1.403 RESID 24 (V): H 8.194 8.194 7.611 0.583 RESID 25 (G): N 107.900 107.900 106.750 1.150 RESID 25 (G): CA 47.660 47.660 47.544 0.116 RESID 25 (G): H 8.446 8.446 8.379 0.067 RESID 26 (T): N 116.800 116.800 119.522 -2.722 RESID 26 (T): HA 4.109 4.109 3.879 0.230 RESID 26 (T): CA 66.300 66.300 66.630 -0.330 RESID 26 (T): CB 69.690 69.690 68.682 1.008 RESID 26 (T): H 7.992 7.992 7.634 0.358 RESID 27 (L): N 123.983 123.983 122.824 1.159 RESID 27 (L): HA 4.127 4.127 4.102 0.025 RESID 27 (L): CA 58.470 58.470 57.782 0.688 RESID 27 (L): CB 42.810 42.810 41.704 1.106 RESID 27 (L): H 7.934 7.934 7.967 -0.033 RESID 28 (K): N 117.513 117.513 119.169 -1.656 RESID 28 (K): HA 3.903 3.903 3.837 0.066 RESID 28 (K): CA 60.150 60.150 59.736 0.414 RESID 28 (K): CB 32.730 32.730 31.997 0.733 RESID 28 (K): H 7.824 7.824 7.915 -0.091 RESID 29 (K): N 119.275 119.275 118.883 0.392 RESID 29 (K): HA 4.151 4.151 4.035 0.116 RESID 29 (K): CA 59.460 59.460 59.219 0.241 RESID 29 (K): CB 32.750 32.750 32.070 0.680 RESID 29 (K): H 7.685 7.685 7.654 0.031 RESID 30 (R): N 119.090 119.090 119.897 -0.807 RESID 30 (R): HA 4.060 4.060 3.701 0.359 RESID 30 (R): CA 59.030 59.030 58.781 0.249 RESID 30 (R): CB 30.510 30.510 29.879 0.631 RESID 30 (R): H 7.709 7.709 7.562 0.147 RESID 31 (L): N 118.473 118.473 121.459 -2.986 RESID 31 (L): HA 3.977 3.977 3.863 0.114 RESID 31 (L): CA 58.080 58.080 58.990 -0.910 RESID 31 (L): CB 41.320 41.320 41.876 -0.556 RESID 31 (L): H 7.595 7.595 8.185 -0.590 RESID 32 (D): N 120.020 120.020 118.866 1.154 RESID 32 (D): HA 4.439 4.439 4.406 0.033 RESID 32 (D): CA 57.980 57.980 57.324 0.656 RESID 32 (D): CB 40.880 40.880 40.395 0.485 RESID 32 (D): H 7.858 7.858 7.742 0.116 RESID 33 (K): N 119.708 119.708 120.793 -1.085 RESID 33 (K): HA 4.198 4.198 3.956 0.242 RESID 33 (K): CA 58.470 58.470 58.717 -0.247 RESID 33 (K): CB 32.190 32.190 31.637 0.553 RESID 33 (K): H 7.564 7.564 7.381 0.183 RESID 34 (F): N 118.256 118.256 117.177 1.079 RESID 34 (F): HA 4.251 4.251 4.156 0.095 RESID 34 (F): CA 60.710 60.710 59.945 0.765 RESID 34 (F): CB 38.750 38.750 37.486 1.264 RESID 34 (F): H 7.884 7.884 7.212 0.672 RESID 35 (N): N 117.779 117.779 118.685 -0.906 RESID 35 (N): HA 4.460 4.460 4.342 0.118 RESID 35 (N): CA 57.350 57.350 57.319 0.031 RESID 35 (N): CB 39.000 39.000 38.368 0.632 RESID 35 (N): H 8.054 8.054 8.153 -0.099 RESID 36 (E): N 120.312 120.312 120.205 0.107 RESID 36 (E): HA 4.106 4.106 3.998 0.108 RESID 36 (E): CA 59.770 59.770 59.727 0.043 RESID 36 (E): CB 30.510 30.510 29.706 0.804 RESID 36 (E): H 7.983 7.983 7.867 0.116 RESID 37 (V): N 119.756 119.756 119.886 -0.130 RESID 37 (V): HA 3.842 3.842 3.696 0.146 RESID 37 (V): CA 66.110 66.110 66.223 -0.113 RESID 37 (V): CB 32.680 32.680 31.653 1.027 RESID 37 (V): H 7.670 7.670 7.765 -0.095 RESID 38 (V): N 118.300 118.300 119.430 -1.130 RESID 38 (V): HA 3.677 3.677 3.679 -0.002 RESID 38 (V): CA 66.550 66.550 65.073 1.477 RESID 38 (V): CB 32.480 32.480 30.451 2.029 RESID 38 (V): H 8.159 8.159 8.406 -0.247 RESID 39 (S): N 113.952 113.952 116.284 -2.332 RESID 39 (S): HA 4.170 4.170 4.098 0.072 RESID 39 (S): CA 61.880 61.880 61.552 0.328 RESID 39 (S): CB 63.740 63.740 63.211 0.529 RESID 39 (S): H 7.773 7.773 8.459 -0.686 RESID 40 (A): N 122.572 122.572 121.434 1.138 RESID 40 (A): HA 4.425 4.425 4.212 0.213 RESID 40 (A): CA 52.880 52.880 53.845 -0.965 RESID 40 (A): CB 20.450 20.450 18.923 1.527 RESID 40 (A): H 7.436 7.436 7.622 -0.186 RESID 41 (L): N 120.677 120.677 118.210 2.467 RESID 41 (L): HA 4.381 4.381 4.122 0.259 RESID 41 (L): CA 55.860 55.860 56.186 -0.326 RESID 41 (L): CB 43.190 43.190 42.399 0.791 RESID 41 (L): H 7.499 7.499 7.518 -0.019 RESID 42 (K): HA 4.285 4.285 3.923 0.362 RESID 42 (K): CA 58.250 58.250 57.965 0.285 RESID 42 (K): CB 33.870 33.870 31.042 2.828 RESID 43 (D): N 120.989 120.989 118.294 2.695 RESID 43 (D): HA 4.801 4.801 4.741 0.060 RESID 43 (D): CA 54.560 54.560 53.193 1.367 RESID 43 (D): CB 43.440 43.440 43.100 0.340 RESID 43 (D): H 8.513 8.513 7.762 0.751 RESID 44 (G): N 108.379 108.379 110.028 -1.649 RESID 44 (G): CA 46.540 46.540 46.111 0.429 RESID 44 (G): H 8.425 8.425 8.546 -0.121 RESID 45 (K): N 119.932 119.932 120.049 -0.117 RESID 45 (K): HA 4.079 4.079 4.095 -0.016 RESID 45 (K): CA 60.520 60.520 59.982 0.538 RESID 45 (K): CB 31.070 31.070 30.666 0.404 RESID 45 (K): H 8.269 8.269 8.529 -0.260 RESID 46 (P): HA 4.308 4.308 4.268 0.040 RESID 46 (P): CA 67.040 67.040 66.000 1.040 RESID 46 (P): CB 31.820 31.820 31.015 0.805 RESID 47 (E): N 118.526 118.526 118.404 0.122 RESID 47 (E): HA 4.133 4.133 4.097 0.036 RESID 47 (E): CA 60.170 60.170 58.911 1.259 RESID 47 (E): CB 29.910 29.910 28.743 1.167 RESID 47 (E): H 8.189 8.189 8.521 -0.332 RESID 48 (V): N 120.183 120.183 121.534 -1.351 RESID 48 (V): HA 3.912 3.912 3.586 0.326 RESID 48 (V): CA 66.300 66.300 66.379 -0.079 RESID 48 (V): CB 32.360 32.360 31.991 0.369 RESID 48 (V): H 7.744 7.744 8.150 -0.406 RESID 49 (N): N 119.700 119.700 118.005 1.695 RESID 49 (N): HA 4.450 4.450 4.368 0.082 RESID 49 (N): CA 57.050 57.050 56.434 0.615 RESID 49 (N): CB 38.650 38.650 37.844 0.805 RESID 49 (N): H 8.582 8.582 8.638 -0.056 RESID 50 (R): N 121.009 121.009 119.412 1.597 RESID 50 (R): HA 4.137 4.137 4.017 0.120 RESID 50 (R): CA 59.770 59.770 59.423 0.347 RESID 50 (R): CB 30.770 30.770 29.248 1.522 RESID 50 (R): H 7.848 7.848 7.947 -0.099 RESID 51 (Q): N 119.394 119.394 119.180 0.214 RESID 51 (Q): HA 4.063 4.063 4.120 -0.057 RESID 51 (Q): CA 60.010 60.010 58.660 1.351 RESID 51 (Q): CB 29.770 29.770 28.935 0.835 RESID 51 (Q): H 7.685 7.685 7.642 0.043 RESID 52 (I): N 122.006 122.006 120.097 1.909 RESID 52 (I): HA 3.454 3.454 3.639 -0.185 RESID 52 (I): CA 66.300 66.300 65.115 1.185 RESID 52 (I): CB 38.900 38.900 37.166 1.734 RESID 52 (I): H 8.293 8.293 8.703 -0.410 RESID 53 (K): N 121.163 121.163 120.615 0.548 RESID 53 (K): HA 4.171 4.171 3.913 0.258 RESID 53 (K): CA 59.050 59.050 60.158 -1.108 RESID 53 (K): CB 31.930 31.930 32.243 -0.313 RESID 53 (K): H 8.169 8.169 8.582 -0.413 RESID 54 (N): N 117.219 117.219 117.584 -0.365 RESID 54 (N): HA 4.483 4.483 4.479 0.004 RESID 54 (N): CA 56.610 56.610 55.935 0.675 RESID 54 (N): CB 38.440 38.440 38.066 0.374 RESID 54 (N): H 8.171 8.171 7.889 0.282 RESID 55 (L): N 123.907 123.907 119.986 3.921 RESID 55 (L): HA 4.205 4.205 4.145 0.060 RESID 55 (L): CA 58.840 58.840 58.092 0.748 RESID 55 (L): CB 42.070 42.070 41.791 0.279 RESID 55 (L): H 7.702 7.702 7.821 -0.119 RESID 56 (E): N 121.779 121.779 120.274 1.505 RESID 56 (E): HA 3.702 3.702 4.036 -0.334 RESID 56 (E): CA 61.450 61.450 59.336 2.114 RESID 56 (E): CB 30.330 30.330 28.860 1.470 RESID 56 (E): H 8.442 8.442 8.329 0.113 RESID 57 (I): N 119.133 119.133 120.410 -1.277 RESID 57 (I): HA 3.883 3.883 3.705 0.178 RESID 57 (I): CA 65.550 65.550 65.088 0.462 RESID 57 (I): CB 38.950 38.950 37.716 1.234 RESID 57 (I): H 8.531 8.531 8.238 0.293 RESID 58 (S): N 118.622 118.622 117.091 1.531 RESID 58 (S): HA 4.322 4.322 4.079 0.243 RESID 58 (S): CA 62.940 62.940 62.068 0.872 RESID 58 (S): CB 63.500 63.500 62.999 0.501 RESID 58 (S): H 8.027 8.027 7.810 0.217 RESID 59 (I): N 126.416 126.416 122.669 3.747 RESID 59 (I): HA 3.628 3.628 3.629 -0.001 RESID 59 (I): CA 66.910 66.910 65.724 1.187 RESID 59 (I): CB 39.160 39.160 37.810 1.350 RESID 59 (I): H 8.543 8.543 8.493 0.050 RESID 60 (D): N 121.563 121.563 119.679 1.884 RESID 60 (D): HA 4.407 4.407 4.328 0.079 RESID 60 (D): CA 58.280 58.280 57.477 0.803 RESID 60 (D): CB 40.760 40.760 40.148 0.612 RESID 60 (D): H 8.406 8.406 7.914 0.492 RESID 61 (A): N 123.500 123.500 122.558 0.942 RESID 61 (A): HA 4.202 4.202 4.058 0.144 RESID 61 (A): CA 55.710 55.710 55.092 0.618 RESID 61 (A): CB 18.660 18.660 18.480 0.180 RESID 61 (A): H 8.538 8.538 8.015 0.523 RESID 62 (L): N 121.942 121.942 119.550 2.392 RESID 62 (L): HA 4.294 4.294 3.869 0.425 RESID 62 (L): CA 58.660 58.660 58.711 -0.051 RESID 62 (L): CB 41.140 41.140 41.886 -0.747 RESID 62 (L): H 7.801 7.801 7.748 0.053 RESID 63 (M): N 118.068 118.068 118.667 -0.599 RESID 63 (M): HA 3.945 3.945 3.873 0.072 RESID 63 (M): CA 60.330 60.330 59.243 1.087 RESID 63 (M): CB 33.110 33.110 32.460 0.650 RESID 63 (M): H 8.261 8.261 7.795 0.466 RESID 64 (A): N 120.428 120.428 118.177 2.251 RESID 64 (A): HA 4.101 4.101 4.085 0.016 RESID 64 (A): CA 55.770 55.770 54.529 1.241 RESID 64 (A): CB 18.770 18.770 18.353 0.417 RESID 64 (A): H 8.045 8.045 7.868 0.177 RESID 65 (K): N 121.947 121.947 116.803 5.144 RESID 65 (K): HA 4.039 4.039 4.258 -0.219 RESID 65 (K): CA 60.520 60.520 58.521 1.999 RESID 65 (K): CB 33.680 33.680 32.897 0.783 RESID 65 (K): H 8.063 8.063 7.638 0.425 RESID 66 (I): N 121.189 121.189 117.868 3.321 RESID 66 (I): HA 3.750 3.750 3.955 -0.205 RESID 66 (I): CA 65.740 65.740 62.363 3.377 RESID 66 (I): CB 39.120 39.120 37.273 1.847 RESID 66 (I): H 8.437 8.437 8.308 0.129 RESID 67 (K): N 117.119 117.119 118.830 -1.711 RESID 67 (K): HA 4.136 4.136 4.381 -0.245 RESID 67 (K): CA 59.210 59.210 57.136 2.074 RESID 67 (K): CB 33.680 33.680 33.135 0.545 RESID 67 (K): H 7.622 7.622 7.795 -0.173 RESID 68 (S): N 111.824 111.824 114.210 -2.386 RESID 68 (S): HA 4.602 4.602 4.592 0.010 RESID 68 (S): CA 59.960 59.960 58.584 1.376 RESID 68 (S): CB 65.750 65.750 63.856 1.894 RESID 68 (S): H 7.750 7.750 7.565 0.185 RESID 69 (T): N 115.916 115.916 113.157 2.759 RESID 69 (T): HA 4.596 4.596 4.521 0.075 RESID 69 (T): CA 62.460 62.460 61.358 1.101 RESID 69 (T): CB 71.650 71.650 70.003 1.647 RESID 69 (T): H 7.972 7.972 7.313 0.659 RESID 70 (M): N 121.343 121.343 121.136 0.207 RESID 70 (M): HA 4.551 4.551 4.719 -0.168 RESID 70 (M): CA 56.050 56.050 54.248 1.802 RESID 70 (M): CB 32.500 32.500 32.864 -0.364 RESID 70 (M): H 8.306 8.306 8.431 -0.125 RESID 71 (M): N 123.196 123.196 120.640 2.556 RESID 71 (M): HA 4.706 4.706 4.427 0.279 RESID 71 (M): CA 55.860 55.860 55.969 -0.109 RESID 71 (M): CB 37.620 37.620 32.820 4.800 RESID 71 (M): H 8.114 8.114 7.625 0.489 RESID 72 (T): N 113.158 113.158 116.744 -3.586 RESID 72 (T): HA 4.483 4.483 4.487 -0.004 RESID 72 (T): CA 61.080 61.080 61.443 -0.363 RESID 72 (T): CB 71.670 71.670 70.084 1.586 RESID 72 (T): H 8.486 8.486 8.191 0.295 RESID 73 (R): N 121.911 121.911 125.214 -3.303 RESID 73 (R): HA 3.909 3.909 3.950 -0.041 RESID 73 (R): CA 60.520 60.520 59.986 0.534 RESID 73 (R): CB 30.330 30.330 29.834 0.496 RESID 73 (R): H 8.961 8.961 8.940 0.021 RESID 74 (E): N 118.955 118.955 118.554 0.401 RESID 74 (E): HA 4.032 4.032 4.021 0.011 RESID 74 (E): CA 60.890 60.890 60.531 0.359 RESID 74 (E): CB 29.960 29.960 28.884 1.076 RESID 74 (E): H 8.833 8.833 8.827 0.006 RESID 75 (Q): N 121.077 121.077 118.748 2.329 RESID 75 (Q): HA 3.990 3.990 4.109 -0.119 RESID 75 (Q): CA 59.400 59.400 58.873 0.527 RESID 75 (Q): CB 29.390 29.390 28.256 1.134 RESID 75 (Q): H 7.801 7.801 7.650 0.151 RESID 76 (I): N 120.016 120.016 119.578 0.438 RESID 76 (I): HA 3.429 3.429 4.103 -0.674 RESID 76 (I): CA 66.860 66.860 62.812 4.048 RESID 76 (I): CB 38.710 38.710 36.852 1.858 RESID 76 (I): H 8.250 8.250 7.504 0.746 RESID 77 (Q): N 119.153 119.153 120.120 -0.967 RESID 77 (Q): HA 3.767 3.767 3.997 -0.230 RESID 77 (Q): CA 59.770 59.770 59.277 0.493 RESID 77 (Q): CB 29.080 29.080 28.482 0.598 RESID 77 (Q): H 8.295 8.295 8.111 0.184 RESID 78 (K): N 118.200 118.200 120.027 -1.827 RESID 78 (K): HA 4.154 4.154 4.343 -0.189 RESID 78 (K): CA 60.150 60.150 58.717 1.433 RESID 78 (K): CB 33.310 33.310 32.355 0.955 RESID 78 (K): H 7.839 7.839 7.853 -0.014 RESID 79 (E): N 120.133 120.133 119.305 0.828 RESID 79 (E): HA 4.142 4.142 4.005 0.137 RESID 79 (E): CA 60.330 60.330 59.378 0.952 RESID 79 (E): CB 30.610 30.610 29.453 1.157 RESID 79 (E): H 7.899 7.899 8.013 -0.114 RESID 80 (Y): N 122.505 122.505 119.885 2.620 RESID 80 (Y): HA 3.942 3.942 4.176 -0.234 RESID 80 (Y): CA 62.760 62.760 61.461 1.299 RESID 80 (Y): CB 39.470 39.470 38.553 0.917 RESID 80 (Y): H 9.023 9.023 8.025 0.998 RESID 81 (D): N 120.497 120.497 119.817 0.680 RESID 81 (D): HA 4.217 4.217 4.326 -0.109 RESID 81 (D): CA 58.100 58.100 57.033 1.067 RESID 81 (D): CB 40.640 40.640 39.947 0.693 RESID 81 (D): H 9.089 9.089 7.948 1.141 RESID 82 (A): N 122.397 122.397 122.663 -0.266 RESID 82 (A): HA 4.187 4.187 4.010 0.177 RESID 82 (A): CA 55.830 55.830 55.171 0.659 RESID 82 (A): CB 18.920 18.920 18.461 0.459 RESID 82 (A): H 7.636 7.636 8.245 -0.609 RESID 83 (L): N 121.806 121.806 117.986 3.820 RESID 83 (L): HA 4.145 4.145 3.989 0.156 RESID 83 (L): CA 58.280 58.280 57.433 0.847 RESID 83 (L): CB 42.860 42.860 41.812 1.048 RESID 83 (L): H 7.727 7.727 7.572 0.155 RESID 84 (V): N 123.560 123.560 120.180 3.380 RESID 84 (V): HA 3.305 3.305 3.548 -0.243 RESID 84 (V): CA 68.040 68.040 66.356 1.684 RESID 84 (V): CB 32.190 32.190 30.560 1.630 RESID 84 (V): H 8.560 8.560 7.723 0.837 RESID 85 (K): N 121.398 121.398 120.738 0.660 RESID 85 (K): HA 4.092 4.092 4.182 -0.090 RESID 85 (K): CA 60.250 60.250 59.477 0.773 RESID 85 (K): CB 32.760 32.760 32.125 0.635 RESID 85 (K): H 7.956 7.956 8.371 -0.415 RESID 86 (S): N 114.825 114.825 114.784 0.041 RESID 86 (S): HA 4.298 4.298 4.139 0.159 RESID 86 (S): CA 62.810 62.810 62.027 0.783 RESID 86 (S): CB 63.640 63.640 63.061 0.579 RESID 86 (S): H 8.284 8.284 7.850 0.434 RESID 87 (S): N 118.845 118.845 117.232 1.613 RESID 87 (S): HA 4.269 4.269 4.009 0.260 RESID 87 (S): CA 62.940 62.940 61.625 1.315 RESID 87 (S): CB 63.870 63.870 63.037 0.833 RESID 87 (S): H 8.421 8.421 8.254 0.167 RESID 88 (E): N 124.809 124.809 120.091 4.718 RESID 88 (E): HA 4.052 4.052 3.931 0.121 RESID 88 (E): CA 60.230 60.230 59.170 1.060 RESID 88 (E): CB 30.230 30.230 29.086 1.144 RESID 88 (E): H 8.376 8.376 7.969 0.407 RESID 89 (D): N 122.193 122.193 120.750 1.443 RESID 89 (D): HA 4.411 4.411 4.412 -0.001 RESID 89 (D): CA 57.910 57.910 57.351 0.559 RESID 89 (D): CB 40.580 40.580 40.668 -0.088 RESID 89 (D): H 8.734 8.734 7.817 0.917 RESID 90 (L): N 123.280 123.280 121.592 1.688 RESID 90 (L): HA 4.290 4.290 3.979 0.311 RESID 90 (L): CA 58.560 58.560 58.245 0.315 RESID 90 (L): CB 42.030 42.030 41.822 0.208 RESID 90 (L): H 7.986 7.986 7.419 0.567 RESID 91 (L): N 120.488 120.488 118.693 1.795 RESID 91 (L): HA 3.838 3.838 3.720 0.118 RESID 91 (L): CA 59.200 59.200 58.301 0.899 RESID 91 (L): CB 41.510 41.510 40.991 0.519 RESID 91 (L): H 8.280 8.280 7.710 0.570 RESID 92 (S): N 113.817 113.817 114.663 -0.846 RESID 92 (S): HA 4.235 4.235 4.061 0.174 RESID 92 (S): CA 62.200 62.200 62.134 0.066 RESID 92 (S): CB 63.440 63.440 62.685 0.755 RESID 92 (S): H 8.219 8.219 7.867 0.352 RESID 93 (A): N 124.902 124.902 124.410 0.492 RESID 93 (A): HA 4.166 4.166 4.066 0.100 RESID 93 (A): CA 55.860 55.860 54.938 0.922 RESID 93 (A): CB 18.760 18.760 18.319 0.441 RESID 93 (A): H 7.949 7.949 7.740 0.209 RESID 94 (L): N 120.602 120.602 119.538 1.064 RESID 94 (L): HA 4.067 4.067 3.882 0.185 RESID 94 (L): CA 58.470 58.470 58.218 0.252 RESID 94 (L): CB 42.610 42.610 41.587 1.024 RESID 94 (L): H 8.587 8.587 8.312 0.275 RESID 95 (Q): N 119.525 119.525 118.452 1.073 RESID 95 (Q): HA 4.048 4.048 3.919 0.129 RESID 95 (Q): CA 59.590 59.590 59.558 0.032 RESID 95 (Q): CB 28.840 28.840 28.288 0.552 RESID 95 (Q): H 8.561 8.561 8.613 -0.052 RESID 96 (K): N 121.075 121.075 118.291 2.784 RESID 96 (K): HA 4.137 4.137 4.344 -0.207 RESID 96 (K): CA 60.050 60.050 59.090 0.960 RESID 96 (K): CB 32.940 32.940 32.182 0.758 RESID 96 (K): H 8.003 8.003 7.670 0.333 RESID 97 (K): N 121.415 121.415 119.590 1.825 RESID 97 (K): HA 4.125 4.125 4.087 0.038 RESID 97 (K): CA 59.970 59.970 59.687 0.283 RESID 97 (K): CB 33.120 33.120 32.454 0.666 RESID 97 (K): H 7.903 7.903 7.770 0.133 RESID 98 (K): N 121.081 121.081 118.679 2.402 RESID 98 (K): HA 3.982 3.982 4.032 -0.050 RESID 98 (K): CA 60.010 60.010 58.987 1.023 RESID 98 (K): CB 33.120 33.120 31.855 1.264 RESID 98 (K): H 8.202 8.202 8.307 -0.105 RESID 99 (Q): N 119.576 119.576 119.379 0.197 RESID 99 (Q): HA 4.124 4.124 4.103 0.021 RESID 99 (Q): CA 59.810 59.810 58.079 1.731 RESID 99 (Q): CB 28.960 28.960 28.452 0.508 RESID 99 (Q): H 8.125 8.125 8.103 0.022 RESID 100 (Q): N 120.009 120.009 119.704 0.305 RESID 100 (Q): HA 4.121 4.121 4.145 -0.024 RESID 100 (Q): CA 59.590 59.590 56.859 2.731 RESID 100 (Q): CB 29.020 29.020 29.597 -0.577 RESID 100 (Q): H 8.341 8.341 7.727 0.614 RESID 101 (E): N 121.718 121.718 115.708 6.010 RESID 101 (E): HA 4.135 4.135 3.926 0.209 RESID 101 (E): CA 60.430 60.430 57.298 3.132 RESID 101 (E): CB 30.140 30.140 27.542 2.598 RESID 101 (E): H 8.275 8.275 7.939 0.336 RESID 102 (E): N 121.412 121.412 116.859 4.553 RESID 102 (E): HA 4.116 4.116 3.998 0.118 RESID 102 (E): CA 59.960 59.960 57.883 2.077 RESID 102 (E): CB 30.290 30.290 29.726 0.564 RESID 102 (E): H 8.330 8.330 8.397 -0.067 N HA C CA CB H RESID 18 (P): ----- -0.114 ----- 1.889 0.477 ----- RESID 19 (G): ----- ----- ----- 1.156 ----- ----- RESID 20 (S): ----- -0.118 ----- 2.846 1.115 ----- RESID 21 (L): -0.938 0.086 ----- -0.291 1.544 -0.172 RESID 22 (V): 1.383 0.242 ----- -0.838 0.896 -0.589 RESID 23 (K): 3.014 0.199 ----- -0.451 0.447 0.236 RESID 24 (V): 2.279 0.038 ----- 0.155 1.403 0.583 RESID 25 (G): 1.150 ----- ----- 0.116 ----- 0.067 RESID 26 (T): -2.722 0.230 ----- -0.330 1.008 0.358 RESID 27 (L): 1.159 0.025 ----- 0.688 1.106 -0.033 RESID 28 (K): -1.656 0.066 ----- 0.414 0.733 -0.091 RESID 29 (K): 0.392 0.116 ----- 0.241 0.680 0.031 RESID 30 (R): -0.807 0.359 ----- 0.249 0.631 0.147 RESID 31 (L): -2.986 0.114 ----- -0.910 -0.556 -0.590 RESID 32 (D): 1.154 0.033 ----- 0.656 0.485 0.116 RESID 33 (K): -1.085 0.242 ----- -0.247 0.553 0.183 RESID 34 (F): 1.079 0.095 ----- 0.765 1.264 0.672 RESID 35 (N): -0.906 0.118 ----- 0.031 0.632 -0.099 RESID 36 (E): 0.107 0.108 ----- 0.043 0.804 0.116 RESID 37 (V): -0.130 0.146 ----- -0.113 1.027 -0.095 RESID 38 (V): -1.130 -0.002 ----- 1.477 2.029 -0.247 RESID 39 (S): -2.332 0.072 ----- 0.328 0.529 -0.686 RESID 40 (A): 1.138 0.213 ----- -0.965 1.527 -0.186 RESID 41 (L): 2.467 0.259 ----- -0.326 0.791 -0.019 RESID 42 (K): ----- 0.362 ----- 0.285 2.828 ----- RESID 43 (D): 2.695 0.060 ----- 1.367 0.340 0.751 RESID 44 (G): -1.649 ----- ----- 0.429 ----- -0.121 RESID 45 (K): -0.117 -0.016 ----- 0.538 0.404 -0.260 RESID 46 (P): ----- 0.040 ----- 1.040 0.805 ----- RESID 47 (E): 0.122 0.036 ----- 1.259 1.167 -0.332 RESID 48 (V): -1.351 0.326 ----- -0.079 0.369 -0.406 RESID 49 (N): 1.695 0.082 ----- 0.615 0.805 -0.056 RESID 50 (R): 1.597 0.120 ----- 0.347 1.522 -0.099 RESID 51 (Q): 0.214 -0.057 ----- 1.351 0.835 0.043 RESID 52 (I): 1.909 -0.185 ----- 1.185 1.734 -0.410 RESID 53 (K): 0.548 0.258 ----- -1.108 -0.313 -0.413 RESID 54 (N): -0.365 0.004 ----- 0.675 0.374 0.282 RESID 55 (L): 3.921 0.060 ----- 0.748 0.279 -0.119 RESID 56 (E): 1.505 -0.334 ----- 2.114 1.470 0.113 RESID 57 (I): -1.277 0.178 ----- 0.462 1.234 0.293 RESID 58 (S): 1.531 0.243 ----- 0.872 0.501 0.217 RESID 59 (I): 3.747 -0.001 ----- 1.187 1.350 0.050 RESID 60 (D): 1.884 0.079 ----- 0.803 0.612 0.492 RESID 61 (A): 0.942 0.144 ----- 0.618 0.180 0.523 RESID 62 (L): 2.392 0.425 ----- -0.051 -0.747 0.053 RESID 63 (M): -0.599 0.072 ----- 1.087 0.650 0.466 RESID 64 (A): 2.251 0.016 ----- 1.241 0.417 0.177 RESID 65 (K): 5.144 -0.219 ----- 1.999 0.783 0.425 RESID 66 (I): 3.321 -0.205 ----- 3.377 1.847 0.129 RESID 67 (K): -1.711 -0.245 ----- 2.074 0.545 -0.173 RESID 68 (S): -2.386 0.010 ----- 1.376 1.894 0.185 RESID 69 (T): 2.759 0.075 ----- 1.101 1.647 0.659 RESID 70 (M): 0.207 -0.168 ----- 1.802 -0.364 -0.125 RESID 71 (M): 2.556 0.279 ----- -0.109 4.800 0.489 RESID 72 (T): -3.586 -0.004 ----- -0.363 1.586 0.295 RESID 73 (R): -3.303 -0.041 ----- 0.534 0.496 0.021 RESID 74 (E): 0.401 0.011 ----- 0.359 1.076 0.006 RESID 75 (Q): 2.329 -0.119 ----- 0.527 1.134 0.151 RESID 76 (I): 0.438 -0.674 ----- 4.048 1.858 0.746 RESID 77 (Q): -0.967 -0.230 ----- 0.493 0.598 0.184 RESID 78 (K): -1.827 -0.189 ----- 1.433 0.955 -0.014 RESID 79 (E): 0.828 0.137 ----- 0.952 1.157 -0.114 RESID 80 (Y): 2.620 -0.234 ----- 1.299 0.917 0.998 RESID 81 (D): 0.680 -0.109 ----- 1.067 0.693 1.141 RESID 82 (A): -0.266 0.177 ----- 0.659 0.459 -0.609 RESID 83 (L): 3.820 0.156 ----- 0.847 1.048 0.155 RESID 84 (V): 3.380 -0.243 ----- 1.684 1.630 0.837 RESID 85 (K): 0.660 -0.090 ----- 0.773 0.635 -0.415 RESID 86 (S): 0.041 0.159 ----- 0.783 0.579 0.434 RESID 87 (S): 1.613 0.260 ----- 1.315 0.833 0.167 RESID 88 (E): 4.718 0.121 ----- 1.060 1.144 0.407 RESID 89 (D): 1.443 -0.001 ----- 0.559 -0.088 0.917 RESID 90 (L): 1.688 0.311 ----- 0.315 0.208 0.567 RESID 91 (L): 1.795 0.118 ----- 0.899 0.519 0.570 RESID 92 (S): -0.846 0.174 ----- 0.066 0.755 0.352 RESID 93 (A): 0.492 0.100 ----- 0.922 0.441 0.209 RESID 94 (L): 1.064 0.185 ----- 0.252 1.024 0.275 RESID 95 (Q): 1.073 0.129 ----- 0.032 0.552 -0.052 RESID 96 (K): 2.784 -0.207 ----- 0.960 0.758 0.333 RESID 97 (K): 1.825 0.038 ----- 0.283 0.666 0.133 RESID 98 (K): 2.402 -0.050 ----- 1.023 1.264 -0.105 RESID 99 (Q): 0.197 0.021 ----- 1.731 0.508 0.022 RESID 100 (Q): 0.305 -0.024 ----- 2.731 -0.577 0.614 RESID 101 (E): 6.010 0.209 ----- 3.132 2.598 0.336 RESID 102 (E): 4.553 0.118 ----- 2.077 0.564 -0.067 DATA CS_STAT_INFO N RMS: 2.142 ppm Count: 81 Average Difference: -0.828 +/- 1.988 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 90 Average Difference: -0.064 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 86 Average Difference: -0.802 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 82 Average Difference: -0.891 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 81 Average Difference: -0.132 +/- 0.376 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 114.545 -4.189 RESID 17 (G): CA 45.610 45.610 44.723 0.887 RESID 17 (G): H 8.065 8.065 8.594 -0.529 RESID 18 (P): HA 4.393 4.393 4.584 -0.191 RESID 18 (P): CA 64.670 64.670 62.802 1.868 RESID 18 (P): CB 32.700 32.700 32.962 -0.262 RESID 19 (G): CA 46.730 46.730 45.374 1.356 RESID 20 (S): HA 4.192 4.192 4.507 -0.315 RESID 20 (S): CA 60.960 60.960 59.809 1.151 RESID 20 (S): CB 64.250 64.250 63.940 0.310 RESID 21 (L): N 122.731 122.731 123.620 -0.889 RESID 21 (L): HA 4.120 4.120 3.999 0.121 RESID 21 (L): CA 57.720 57.720 58.072 -0.352 RESID 21 (L): CB 42.970 42.970 41.704 1.266 RESID 21 (L): H 8.052 8.052 8.402 -0.350 RESID 22 (V): N 119.948 119.948 118.553 1.395 RESID 22 (V): HA 3.753 3.753 3.651 0.102 RESID 22 (V): CA 65.350 65.350 66.016 -0.666 RESID 22 (V): CB 32.600 32.600 31.449 1.151 RESID 22 (V): H 7.676 7.676 8.128 -0.452 RESID 23 (K): N 122.400 122.400 119.628 2.772 RESID 23 (K): HA 4.187 4.187 4.079 0.108 RESID 23 (K): CA 58.830 58.830 59.645 -0.815 RESID 23 (K): CB 32.560 32.560 32.392 0.168 RESID 23 (K): H 7.830 7.830 7.531 0.299 RESID 24 (V): N 121.205 121.205 118.535 2.670 RESID 24 (V): HA 3.826 3.826 3.702 0.124 RESID 24 (V): CA 66.860 66.860 67.005 -0.145 RESID 24 (V): CB 32.450 32.450 31.584 0.866 RESID 24 (V): H 8.194 8.194 7.748 0.446 RESID 25 (G): N 107.900 107.900 106.483 1.417 RESID 25 (G): CA 47.660 47.660 47.483 0.177 RESID 25 (G): H 8.446 8.446 8.108 0.338 RESID 26 (T): N 116.800 116.800 119.474 -2.674 RESID 26 (T): HA 4.109 4.109 3.946 0.163 RESID 26 (T): CA 66.300 66.300 66.417 -0.117 RESID 26 (T): CB 69.690 69.690 68.277 1.413 RESID 26 (T): H 7.992 7.992 8.044 -0.052 RESID 27 (L): N 123.983 123.983 122.732 1.251 RESID 27 (L): HA 4.127 4.127 3.944 0.183 RESID 27 (L): CA 58.470 58.470 57.939 0.531 RESID 27 (L): CB 42.810 42.810 41.526 1.284 RESID 27 (L): H 7.934 7.934 7.989 -0.055 RESID 28 (K): N 117.513 117.513 119.096 -1.583 RESID 28 (K): HA 3.903 3.903 3.753 0.150 RESID 28 (K): CA 60.150 60.150 60.119 0.031 RESID 28 (K): CB 32.730 32.730 32.162 0.568 RESID 28 (K): H 7.824 7.824 7.802 0.022 RESID 29 (K): N 119.275 119.275 118.877 0.398 RESID 29 (K): HA 4.151 4.151 3.989 0.162 RESID 29 (K): CA 59.460 59.460 59.561 -0.101 RESID 29 (K): CB 32.750 32.750 32.166 0.584 RESID 29 (K): H 7.685 7.685 7.630 0.055 RESID 30 (R): N 119.090 119.090 119.728 -0.638 RESID 30 (R): HA 4.060 4.060 3.712 0.348 RESID 30 (R): CA 59.030 59.030 58.817 0.213 RESID 30 (R): CB 30.510 30.510 29.888 0.622 RESID 30 (R): H 7.709 7.709 7.517 0.192 RESID 31 (L): N 118.473 118.473 121.873 -3.400 RESID 31 (L): HA 3.977 3.977 3.920 0.057 RESID 31 (L): CA 58.080 58.080 58.569 -0.489 RESID 31 (L): CB 41.320 41.320 41.994 -0.674 RESID 31 (L): H 7.595 7.595 8.133 -0.538 RESID 32 (D): N 120.020 120.020 118.690 1.330 RESID 32 (D): HA 4.439 4.439 4.206 0.233 RESID 32 (D): CA 57.980 57.980 57.910 0.070 RESID 32 (D): CB 40.880 40.880 40.453 0.427 RESID 32 (D): H 7.858 7.858 7.771 0.087 RESID 33 (K): N 119.708 119.708 120.606 -0.898 RESID 33 (K): HA 4.198 4.198 3.966 0.232 RESID 33 (K): CA 58.470 58.470 58.655 -0.185 RESID 33 (K): CB 32.190 32.190 31.751 0.439 RESID 33 (K): H 7.564 7.564 7.389 0.175 RESID 34 (F): N 118.256 118.256 117.608 0.648 RESID 34 (F): HA 4.251 4.251 4.195 0.056 RESID 34 (F): CA 60.710 60.710 60.103 0.607 RESID 34 (F): CB 38.750 38.750 37.642 1.108 RESID 34 (F): H 7.884 7.884 7.342 0.542 RESID 35 (N): N 117.779 117.779 118.027 -0.248 RESID 35 (N): HA 4.460 4.460 4.369 0.091 RESID 35 (N): CA 57.350 57.350 56.704 0.646 RESID 35 (N): CB 39.000 39.000 38.018 0.982 RESID 35 (N): H 8.054 8.054 8.024 0.030 RESID 36 (E): N 120.312 120.312 121.187 -0.875 RESID 36 (E): HA 4.106 4.106 4.054 0.052 RESID 36 (E): CA 59.770 59.770 59.644 0.126 RESID 36 (E): CB 30.510 30.510 29.650 0.860 RESID 36 (E): H 7.983 7.983 7.805 0.178 RESID 37 (V): N 119.756 119.756 119.458 0.298 RESID 37 (V): HA 3.842 3.842 3.661 0.181 RESID 37 (V): CA 66.110 66.110 66.243 -0.133 RESID 37 (V): CB 32.680 32.680 31.748 0.932 RESID 37 (V): H 7.670 7.670 7.727 -0.057 RESID 38 (V): N 118.300 118.300 119.181 -0.881 RESID 38 (V): HA 3.677 3.677 3.597 0.080 RESID 38 (V): CA 66.550 66.550 66.662 -0.112 RESID 38 (V): CB 32.480 32.480 31.352 1.127 RESID 38 (V): H 8.159 8.159 8.414 -0.255 RESID 39 (S): N 113.952 113.952 116.096 -2.144 RESID 39 (S): HA 4.170 4.170 4.223 -0.053 RESID 39 (S): CA 61.880 61.880 61.355 0.525 RESID 39 (S): CB 63.740 63.740 63.065 0.675 RESID 39 (S): H 7.773 7.773 8.351 -0.578 RESID 40 (A): N 122.572 122.572 123.863 -1.291 RESID 40 (A): HA 4.425 4.425 4.136 0.289 RESID 40 (A): CA 52.880 52.880 54.243 -1.363 RESID 40 (A): CB 20.450 20.450 18.855 1.595 RESID 40 (A): H 7.436 7.436 7.815 -0.379 RESID 41 (L): N 120.677 120.677 115.376 5.301 RESID 41 (L): HA 4.381 4.381 4.383 -0.002 RESID 41 (L): CA 55.860 55.860 55.759 0.101 RESID 41 (L): CB 43.190 43.190 42.750 0.440 RESID 41 (L): H 7.499 7.499 7.594 -0.095 RESID 42 (K): HA 4.285 4.285 3.879 0.406 RESID 42 (K): CA 58.250 58.250 57.992 0.258 RESID 42 (K): CB 33.870 33.870 30.738 3.132 RESID 43 (D): N 120.989 120.989 120.563 0.426 RESID 43 (D): HA 4.801 4.801 4.694 0.107 RESID 43 (D): CA 54.560 54.560 53.751 0.809 RESID 43 (D): CB 43.440 43.440 40.876 2.564 RESID 43 (D): H 8.513 8.513 8.090 0.423 RESID 44 (G): N 108.379 108.379 113.792 -5.413 RESID 44 (G): CA 46.540 46.540 45.023 1.517 RESID 44 (G): H 8.425 8.425 8.299 0.126 RESID 45 (K): N 119.932 119.932 120.858 -0.926 RESID 45 (K): HA 4.079 4.079 4.231 -0.152 RESID 45 (K): CA 60.520 60.520 59.503 1.017 RESID 45 (K): CB 31.070 31.070 30.583 0.487 RESID 45 (K): H 8.269 8.269 8.489 -0.220 RESID 46 (P): HA 4.308 4.308 4.296 0.012 RESID 46 (P): CA 67.040 67.040 66.144 0.896 RESID 46 (P): CB 31.820 31.820 30.945 0.875 RESID 47 (E): N 118.526 118.526 118.344 0.182 RESID 47 (E): HA 4.133 4.133 4.069 0.064 RESID 47 (E): CA 60.170 60.170 59.251 0.919 RESID 47 (E): CB 29.910 29.910 28.597 1.313 RESID 47 (E): H 8.189 8.189 8.828 -0.639 RESID 48 (V): N 120.183 120.183 121.703 -1.520 RESID 48 (V): HA 3.912 3.912 3.572 0.340 RESID 48 (V): CA 66.300 66.300 66.354 -0.054 RESID 48 (V): CB 32.360 32.360 31.556 0.804 RESID 48 (V): H 7.744 7.744 7.754 -0.010 RESID 49 (N): N 119.700 119.700 117.425 2.275 RESID 49 (N): HA 4.450 4.450 4.463 -0.013 RESID 49 (N): CA 57.050 57.050 56.038 1.012 RESID 49 (N): CB 38.650 38.650 37.923 0.727 RESID 49 (N): H 8.582 8.582 8.662 -0.080 RESID 50 (R): N 121.009 121.009 121.249 -0.240 RESID 50 (R): HA 4.137 4.137 4.052 0.085 RESID 50 (R): CA 59.770 59.770 59.404 0.366 RESID 50 (R): CB 30.770 30.770 30.199 0.571 RESID 50 (R): H 7.848 7.848 8.181 -0.333 RESID 51 (Q): N 119.394 119.394 119.422 -0.028 RESID 51 (Q): HA 4.063 4.063 4.117 -0.054 RESID 51 (Q): CA 60.010 60.010 59.000 1.010 RESID 51 (Q): CB 29.770 29.770 28.994 0.776 RESID 51 (Q): H 7.685 7.685 7.739 -0.054 RESID 52 (I): N 122.006 122.006 119.237 2.769 RESID 52 (I): HA 3.454 3.454 3.694 -0.240 RESID 52 (I): CA 66.300 66.300 65.548 0.752 RESID 52 (I): CB 38.900 38.900 37.644 1.256 RESID 52 (I): H 8.293 8.293 8.818 -0.525 RESID 53 (K): N 121.163 121.163 120.523 0.640 RESID 53 (K): HA 4.171 4.171 3.998 0.173 RESID 53 (K): CA 59.050 59.050 59.626 -0.576 RESID 53 (K): CB 31.930 31.930 32.174 -0.244 RESID 53 (K): H 8.169 8.169 7.865 0.304 RESID 54 (N): N 117.219 117.219 118.274 -1.055 RESID 54 (N): HA 4.483 4.483 4.408 0.075 RESID 54 (N): CA 56.610 56.610 56.060 0.550 RESID 54 (N): CB 38.440 38.440 38.070 0.370 RESID 54 (N): H 8.171 8.171 7.877 0.294 RESID 55 (L): N 123.907 123.907 120.933 2.974 RESID 55 (L): HA 4.205 4.205 4.186 0.019 RESID 55 (L): CA 58.840 58.840 57.904 0.936 RESID 55 (L): CB 42.070 42.070 41.804 0.266 RESID 55 (L): H 7.702 7.702 7.942 -0.240 RESID 56 (E): N 121.779 121.779 119.615 2.164 RESID 56 (E): HA 3.702 3.702 3.958 -0.256 RESID 56 (E): CA 61.450 61.450 59.633 1.817 RESID 56 (E): CB 30.330 30.330 29.672 0.658 RESID 56 (E): H 8.442 8.442 7.895 0.547 RESID 57 (I): N 119.133 119.133 119.444 -0.311 RESID 57 (I): HA 3.883 3.883 3.795 0.088 RESID 57 (I): CA 65.550 65.550 65.157 0.393 RESID 57 (I): CB 38.950 38.950 37.905 1.045 RESID 57 (I): H 8.531 8.531 8.657 -0.126 RESID 58 (S): N 118.622 118.622 116.622 2.000 RESID 58 (S): HA 4.322 4.322 4.119 0.203 RESID 58 (S): CA 62.940 62.940 62.143 0.797 RESID 58 (S): CB 63.500 63.500 62.622 0.878 RESID 58 (S): H 8.027 8.027 7.657 0.370 RESID 59 (I): N 126.416 126.416 122.423 3.993 RESID 59 (I): HA 3.628 3.628 3.622 0.006 RESID 59 (I): CA 66.910 66.910 65.719 1.191 RESID 59 (I): CB 39.160 39.160 37.669 1.491 RESID 59 (I): H 8.543 8.543 8.208 0.335 RESID 60 (D): N 121.563 121.563 119.504 2.059 RESID 60 (D): HA 4.407 4.407 4.289 0.118 RESID 60 (D): CA 58.280 58.280 57.502 0.778 RESID 60 (D): CB 40.760 40.760 40.205 0.555 RESID 60 (D): H 8.406 8.406 7.871 0.535 RESID 61 (A): N 123.500 123.500 122.575 0.925 RESID 61 (A): HA 4.202 4.202 4.079 0.123 RESID 61 (A): CA 55.710 55.710 55.012 0.698 RESID 61 (A): CB 18.660 18.660 18.502 0.158 RESID 61 (A): H 8.538 8.538 7.871 0.667 RESID 62 (L): N 121.942 121.942 119.861 2.081 RESID 62 (L): HA 4.294 4.294 3.895 0.399 RESID 62 (L): CA 58.660 58.660 58.677 -0.017 RESID 62 (L): CB 41.140 41.140 41.886 -0.746 RESID 62 (L): H 7.801 7.801 7.720 0.081 RESID 63 (M): N 118.068 118.068 116.511 1.557 RESID 63 (M): HA 3.945 3.945 3.872 0.073 RESID 63 (M): CA 60.330 60.330 58.813 1.517 RESID 63 (M): CB 33.110 33.110 31.123 1.987 RESID 63 (M): H 8.261 8.261 7.767 0.494 RESID 64 (A): N 120.428 120.428 120.800 -0.372 RESID 64 (A): HA 4.101 4.101 4.067 0.033 RESID 64 (A): CA 55.770 55.770 54.830 0.940 RESID 64 (A): CB 18.770 18.770 18.063 0.707 RESID 64 (A): H 8.045 8.045 8.031 0.014 RESID 65 (K): N 121.947 121.947 118.283 3.664 RESID 65 (K): HA 4.039 4.039 4.307 -0.268 RESID 65 (K): CA 60.520 60.520 58.798 1.722 RESID 65 (K): CB 33.680 33.680 32.807 0.873 RESID 65 (K): H 8.063 8.063 7.878 0.185 RESID 66 (I): N 121.189 121.189 118.471 2.718 RESID 66 (I): HA 3.750 3.750 3.932 -0.182 RESID 66 (I): CA 65.740 65.740 62.943 2.797 RESID 66 (I): CB 39.120 39.120 37.235 1.885 RESID 66 (I): H 8.437 8.437 8.251 0.186 RESID 67 (K): N 117.119 117.119 117.255 -0.136 RESID 67 (K): HA 4.136 4.136 4.333 -0.197 RESID 67 (K): CA 59.210 59.210 57.608 1.603 RESID 67 (K): CB 33.680 33.680 32.970 0.710 RESID 67 (K): H 7.622 7.622 7.805 -0.183 RESID 68 (S): N 111.824 111.824 114.837 -3.013 RESID 68 (S): HA 4.602 4.602 4.584 0.018 RESID 68 (S): CA 59.960 59.960 58.416 1.544 RESID 68 (S): CB 65.750 65.750 62.909 2.841 RESID 68 (S): H 7.750 7.750 7.831 -0.081 RESID 69 (T): N 115.916 115.916 112.135 3.781 RESID 69 (T): HA 4.596 4.596 4.327 0.269 RESID 69 (T): CA 62.460 62.460 62.075 0.385 RESID 69 (T): CB 71.650 71.650 69.652 1.998 RESID 69 (T): H 7.972 7.972 7.094 0.878 RESID 70 (M): N 121.343 121.343 122.488 -1.145 RESID 70 (M): HA 4.551 4.551 4.719 -0.168 RESID 70 (M): CA 56.050 56.050 54.444 1.606 RESID 70 (M): CB 32.500 32.500 31.335 1.165 RESID 70 (M): H 8.306 8.306 8.542 -0.236 RESID 71 (M): N 123.196 123.196 120.081 3.115 RESID 71 (M): HA 4.706 4.706 4.621 0.085 RESID 71 (M): CA 55.860 55.860 55.519 0.341 RESID 71 (M): CB 37.620 37.620 33.228 4.392 RESID 71 (M): H 8.114 8.114 7.766 0.348 RESID 72 (T): N 113.158 113.158 115.204 -2.046 RESID 72 (T): HA 4.483 4.483 4.641 -0.158 RESID 72 (T): CA 61.080 61.080 61.810 -0.730 RESID 72 (T): CB 71.670 71.670 70.463 1.207 RESID 72 (T): H 8.486 8.486 8.475 0.011 RESID 73 (R): N 121.911 121.911 125.665 -3.754 RESID 73 (R): HA 3.909 3.909 4.006 -0.097 RESID 73 (R): CA 60.520 60.520 59.247 1.273 RESID 73 (R): CB 30.330 30.330 29.700 0.630 RESID 73 (R): H 8.961 8.961 8.858 0.103 RESID 74 (E): N 118.955 118.955 119.207 -0.252 RESID 74 (E): HA 4.032 4.032 4.000 0.032 RESID 74 (E): CA 60.890 60.890 59.703 1.187 RESID 74 (E): CB 29.960 29.960 29.051 0.909 RESID 74 (E): H 8.833 8.833 8.712 0.121 RESID 75 (Q): N 121.077 121.077 118.383 2.694 RESID 75 (Q): HA 3.990 3.990 4.112 -0.122 RESID 75 (Q): CA 59.400 59.400 59.126 0.274 RESID 75 (Q): CB 29.390 29.390 28.263 1.127 RESID 75 (Q): H 7.801 7.801 7.686 0.115 RESID 76 (I): N 120.016 120.016 118.128 1.888 RESID 76 (I): HA 3.429 3.429 3.867 -0.438 RESID 76 (I): CA 66.860 66.860 63.910 2.950 RESID 76 (I): CB 38.710 38.710 36.857 1.853 RESID 76 (I): H 8.250 8.250 7.249 1.001 RESID 77 (Q): N 119.153 119.153 119.905 -0.752 RESID 77 (Q): HA 3.767 3.767 4.046 -0.279 RESID 77 (Q): CA 59.770 59.770 59.098 0.672 RESID 77 (Q): CB 29.080 29.080 28.393 0.687 RESID 77 (Q): H 8.295 8.295 7.969 0.326 RESID 78 (K): N 118.200 118.200 120.290 -2.090 RESID 78 (K): HA 4.154 4.154 4.028 0.126 RESID 78 (K): CA 60.150 60.150 59.750 0.400 RESID 78 (K): CB 33.310 33.310 32.368 0.942 RESID 78 (K): H 7.839 7.839 7.956 -0.117 RESID 79 (E): N 120.133 120.133 119.309 0.824 RESID 79 (E): HA 4.142 4.142 3.993 0.149 RESID 79 (E): CA 60.330 60.330 59.681 0.649 RESID 79 (E): CB 30.610 30.610 29.611 0.999 RESID 79 (E): H 7.899 7.899 8.187 -0.288 RESID 80 (Y): N 122.505 122.505 119.951 2.554 RESID 80 (Y): HA 3.942 3.942 4.224 -0.282 RESID 80 (Y): CA 62.760 62.760 61.877 0.882 RESID 80 (Y): CB 39.470 39.470 38.437 1.033 RESID 80 (Y): H 9.023 9.023 7.919 1.104 RESID 81 (D): N 120.497 120.497 119.111 1.386 RESID 81 (D): HA 4.217 4.217 4.470 -0.253 RESID 81 (D): CA 58.100 58.100 57.340 0.759 RESID 81 (D): CB 40.640 40.640 40.460 0.180 RESID 81 (D): H 9.089 9.089 7.647 1.442 RESID 82 (A): N 122.397 122.397 122.620 -0.223 RESID 82 (A): HA 4.187 4.187 4.010 0.177 RESID 82 (A): CA 55.830 55.830 55.375 0.455 RESID 82 (A): CB 18.920 18.920 18.605 0.316 RESID 82 (A): H 7.636 7.636 8.334 -0.698 RESID 83 (L): N 121.806 121.806 117.737 4.069 RESID 83 (L): HA 4.145 4.145 4.010 0.135 RESID 83 (L): CA 58.280 58.280 57.632 0.648 RESID 83 (L): CB 42.860 42.860 41.697 1.163 RESID 83 (L): H 7.727 7.727 7.643 0.084 RESID 84 (V): N 123.560 123.560 120.634 2.926 RESID 84 (V): HA 3.305 3.305 3.646 -0.341 RESID 84 (V): CA 68.040 68.040 66.487 1.553 RESID 84 (V): CB 32.190 32.190 31.062 1.128 RESID 84 (V): H 8.560 8.560 7.725 0.835 RESID 85 (K): N 121.398 121.398 120.694 0.704 RESID 85 (K): HA 4.092 4.092 4.003 0.089 RESID 85 (K): CA 60.250 60.250 59.851 0.399 RESID 85 (K): CB 32.760 32.760 32.132 0.628 RESID 85 (K): H 7.956 7.956 8.624 -0.668 RESID 86 (S): N 114.825 114.825 114.921 -0.096 RESID 86 (S): HA 4.298 4.298 4.196 0.102 RESID 86 (S): CA 62.810 62.810 61.972 0.838 RESID 86 (S): CB 63.640 63.640 62.951 0.689 RESID 86 (S): H 8.284 8.284 7.890 0.394 RESID 87 (S): N 118.845 118.845 118.418 0.427 RESID 87 (S): HA 4.269 4.269 3.946 0.323 RESID 87 (S): CA 62.940 62.940 62.230 0.710 RESID 87 (S): CB 63.870 63.870 62.913 0.957 RESID 87 (S): H 8.421 8.421 8.366 0.055 RESID 88 (E): N 124.809 124.809 120.910 3.899 RESID 88 (E): HA 4.052 4.052 3.819 0.233 RESID 88 (E): CA 60.230 60.230 59.688 0.541 RESID 88 (E): CB 30.230 30.230 29.607 0.623 RESID 88 (E): H 8.376 8.376 8.221 0.155 RESID 89 (D): N 122.193 122.193 119.432 2.761 RESID 89 (D): HA 4.411 4.411 4.401 0.010 RESID 89 (D): CA 57.910 57.910 57.485 0.425 RESID 89 (D): CB 40.580 40.580 40.751 -0.171 RESID 89 (D): H 8.734 8.734 7.823 0.911 RESID 90 (L): N 123.280 123.280 121.627 1.653 RESID 90 (L): HA 4.290 4.290 3.994 0.296 RESID 90 (L): CA 58.560 58.560 57.830 0.730 RESID 90 (L): CB 42.030 42.030 41.976 0.054 RESID 90 (L): H 7.986 7.986 7.059 0.927 RESID 91 (L): N 120.488 120.488 119.160 1.328 RESID 91 (L): HA 3.838 3.838 3.821 0.017 RESID 91 (L): CA 59.200 59.200 58.097 1.103 RESID 91 (L): CB 41.510 41.510 40.959 0.550 RESID 91 (L): H 8.280 8.280 8.030 0.250 RESID 92 (S): N 113.817 113.817 114.747 -0.930 RESID 92 (S): HA 4.235 4.235 4.072 0.163 RESID 92 (S): CA 62.200 62.200 62.279 -0.079 RESID 92 (S): CB 63.440 63.440 62.605 0.835 RESID 92 (S): H 8.219 8.219 7.958 0.261 RESID 93 (A): N 124.902 124.902 124.116 0.786 RESID 93 (A): HA 4.166 4.166 4.152 0.014 RESID 93 (A): CA 55.860 55.860 54.784 1.076 RESID 93 (A): CB 18.760 18.760 18.315 0.445 RESID 93 (A): H 7.949 7.949 7.752 0.197 RESID 94 (L): N 120.602 120.602 119.714 0.888 RESID 94 (L): HA 4.067 4.067 3.881 0.186 RESID 94 (L): CA 58.470 58.470 58.242 0.228 RESID 94 (L): CB 42.610 42.610 42.041 0.569 RESID 94 (L): H 8.587 8.587 8.226 0.361 RESID 95 (Q): N 119.525 119.525 118.880 0.645 RESID 95 (Q): HA 4.048 4.048 3.947 0.101 RESID 95 (Q): CA 59.590 59.590 59.284 0.306 RESID 95 (Q): CB 28.840 28.840 28.242 0.598 RESID 95 (Q): H 8.561 8.561 8.442 0.119 RESID 96 (K): N 121.075 121.075 118.691 2.384 RESID 96 (K): HA 4.137 4.137 3.987 0.150 RESID 96 (K): CA 60.050 60.050 59.191 0.859 RESID 96 (K): CB 32.940 32.940 32.186 0.754 RESID 96 (K): H 8.003 8.003 7.808 0.195 RESID 97 (K): N 121.415 121.415 120.210 1.205 RESID 97 (K): HA 4.125 4.125 4.016 0.109 RESID 97 (K): CA 59.970 59.970 59.417 0.553 RESID 97 (K): CB 33.120 33.120 32.283 0.837 RESID 97 (K): H 7.903 7.903 7.808 0.095 RESID 98 (K): N 121.081 121.081 117.938 3.143 RESID 98 (K): HA 3.982 3.982 4.097 -0.115 RESID 98 (K): CA 60.010 60.010 59.255 0.754 RESID 98 (K): CB 33.120 33.120 32.587 0.533 RESID 98 (K): H 8.202 8.202 7.750 0.452 RESID 99 (Q): N 119.576 119.576 116.187 3.389 RESID 99 (Q): HA 4.124 4.124 4.077 0.047 RESID 99 (Q): CA 59.810 59.810 57.770 2.040 RESID 99 (Q): CB 28.960 28.960 28.190 0.770 RESID 99 (Q): H 8.125 8.125 7.730 0.395 RESID 100 (Q): N 120.009 120.009 117.893 2.116 RESID 100 (Q): HA 4.121 4.121 4.200 -0.079 RESID 100 (Q): CA 59.590 59.590 57.337 2.253 RESID 100 (Q): CB 29.020 29.020 29.365 -0.345 RESID 100 (Q): H 8.341 8.341 7.702 0.639 RESID 101 (E): N 121.718 121.718 116.370 5.348 RESID 101 (E): HA 4.135 4.135 3.911 0.224 RESID 101 (E): CA 60.430 60.430 59.187 1.243 RESID 101 (E): CB 30.140 30.140 28.855 1.285 RESID 101 (E): H 8.275 8.275 8.193 0.082 RESID 102 (E): N 121.412 121.412 118.966 2.446 RESID 102 (E): HA 4.116 4.116 4.500 -0.384 RESID 102 (E): CA 59.960 59.960 56.206 3.754 RESID 102 (E): CB 30.290 30.290 31.122 -0.832 RESID 102 (E): H 8.330 8.330 7.984 0.346 N HA C CA CB H RESID 18 (P): ----- -0.191 ----- 1.868 -0.262 ----- RESID 19 (G): ----- ----- ----- 1.356 ----- ----- RESID 20 (S): ----- -0.315 ----- 1.151 0.310 ----- RESID 21 (L): -0.889 0.121 ----- -0.352 1.266 -0.350 RESID 22 (V): 1.395 0.102 ----- -0.666 1.151 -0.452 RESID 23 (K): 2.772 0.108 ----- -0.815 0.168 0.299 RESID 24 (V): 2.670 0.124 ----- -0.145 0.866 0.446 RESID 25 (G): 1.417 ----- ----- 0.177 ----- 0.338 RESID 26 (T): -2.674 0.163 ----- -0.117 1.413 -0.052 RESID 27 (L): 1.251 0.183 ----- 0.531 1.284 -0.055 RESID 28 (K): -1.583 0.150 ----- 0.031 0.568 0.022 RESID 29 (K): 0.398 0.162 ----- -0.101 0.584 0.055 RESID 30 (R): -0.638 0.348 ----- 0.213 0.622 0.192 RESID 31 (L): -3.400 0.057 ----- -0.489 -0.674 -0.538 RESID 32 (D): 1.330 0.233 ----- 0.070 0.427 0.087 RESID 33 (K): -0.898 0.232 ----- -0.185 0.439 0.175 RESID 34 (F): 0.648 0.056 ----- 0.607 1.108 0.542 RESID 35 (N): -0.248 0.091 ----- 0.646 0.982 0.030 RESID 36 (E): -0.875 0.052 ----- 0.126 0.860 0.178 RESID 37 (V): 0.298 0.181 ----- -0.133 0.932 -0.057 RESID 38 (V): -0.881 0.080 ----- -0.112 1.127 -0.255 RESID 39 (S): -2.144 -0.053 ----- 0.525 0.675 -0.578 RESID 40 (A): -1.291 0.289 ----- -1.363 1.595 -0.379 RESID 41 (L): 5.301 -0.002 ----- 0.101 0.440 -0.095 RESID 42 (K): ----- 0.406 ----- 0.258 3.132 ----- RESID 43 (D): 0.426 0.107 ----- 0.809 2.564 0.423 RESID 44 (G): -5.413 ----- ----- 1.517 ----- 0.126 RESID 45 (K): -0.926 -0.152 ----- 1.017 0.487 -0.220 RESID 46 (P): ----- 0.012 ----- 0.896 0.875 ----- RESID 47 (E): 0.182 0.064 ----- 0.919 1.313 -0.639 RESID 48 (V): -1.520 0.340 ----- -0.054 0.804 -0.010 RESID 49 (N): 2.275 -0.013 ----- 1.012 0.727 -0.080 RESID 50 (R): -0.240 0.085 ----- 0.366 0.571 -0.333 RESID 51 (Q): -0.028 -0.054 ----- 1.010 0.776 -0.054 RESID 52 (I): 2.769 -0.240 ----- 0.752 1.256 -0.525 RESID 53 (K): 0.640 0.173 ----- -0.576 -0.244 0.304 RESID 54 (N): -1.055 0.075 ----- 0.550 0.370 0.294 RESID 55 (L): 2.974 0.019 ----- 0.936 0.266 -0.240 RESID 56 (E): 2.164 -0.256 ----- 1.817 0.658 0.547 RESID 57 (I): -0.311 0.088 ----- 0.393 1.045 -0.126 RESID 58 (S): 2.000 0.203 ----- 0.797 0.878 0.370 RESID 59 (I): 3.993 0.006 ----- 1.191 1.491 0.335 RESID 60 (D): 2.059 0.118 ----- 0.778 0.555 0.535 RESID 61 (A): 0.925 0.123 ----- 0.698 0.158 0.667 RESID 62 (L): 2.081 0.399 ----- -0.017 -0.746 0.081 RESID 63 (M): 1.557 0.073 ----- 1.517 1.987 0.494 RESID 64 (A): -0.372 0.033 ----- 0.940 0.707 0.014 RESID 65 (K): 3.664 -0.268 ----- 1.722 0.873 0.185 RESID 66 (I): 2.718 -0.182 ----- 2.797 1.885 0.186 RESID 67 (K): -0.136 -0.197 ----- 1.603 0.710 -0.183 RESID 68 (S): -3.013 0.018 ----- 1.544 2.841 -0.081 RESID 69 (T): 3.781 0.269 ----- 0.385 1.998 0.878 RESID 70 (M): -1.145 -0.168 ----- 1.606 1.165 -0.236 RESID 71 (M): 3.115 0.085 ----- 0.341 4.392 0.348 RESID 72 (T): -2.046 -0.158 ----- -0.730 1.207 0.011 RESID 73 (R): -3.754 -0.097 ----- 1.273 0.630 0.103 RESID 74 (E): -0.252 0.032 ----- 1.187 0.909 0.121 RESID 75 (Q): 2.694 -0.122 ----- 0.274 1.127 0.115 RESID 76 (I): 1.888 -0.438 ----- 2.950 1.853 1.001 RESID 77 (Q): -0.752 -0.279 ----- 0.672 0.687 0.326 RESID 78 (K): -2.090 0.126 ----- 0.400 0.942 -0.117 RESID 79 (E): 0.824 0.149 ----- 0.649 0.999 -0.288 RESID 80 (Y): 2.554 -0.282 ----- 0.882 1.033 1.104 RESID 81 (D): 1.386 -0.253 ----- 0.759 0.180 1.442 RESID 82 (A): -0.223 0.177 ----- 0.455 0.316 -0.698 RESID 83 (L): 4.069 0.135 ----- 0.648 1.163 0.084 RESID 84 (V): 2.926 -0.341 ----- 1.553 1.128 0.835 RESID 85 (K): 0.704 0.089 ----- 0.399 0.628 -0.668 RESID 86 (S): -0.096 0.102 ----- 0.838 0.689 0.394 RESID 87 (S): 0.427 0.323 ----- 0.710 0.957 0.055 RESID 88 (E): 3.899 0.233 ----- 0.541 0.623 0.155 RESID 89 (D): 2.761 0.010 ----- 0.425 -0.171 0.911 RESID 90 (L): 1.653 0.296 ----- 0.730 0.054 0.927 RESID 91 (L): 1.328 0.017 ----- 1.103 0.550 0.250 RESID 92 (S): -0.930 0.163 ----- -0.079 0.835 0.261 RESID 93 (A): 0.786 0.014 ----- 1.076 0.445 0.197 RESID 94 (L): 0.888 0.186 ----- 0.228 0.569 0.361 RESID 95 (Q): 0.645 0.101 ----- 0.306 0.598 0.119 RESID 96 (K): 2.384 0.150 ----- 0.859 0.754 0.195 RESID 97 (K): 1.205 0.109 ----- 0.553 0.837 0.095 RESID 98 (K): 3.143 -0.115 ----- 0.754 0.533 0.452 RESID 99 (Q): 3.389 0.047 ----- 2.040 0.770 0.395 RESID 100 (Q): 2.116 -0.079 ----- 2.253 -0.345 0.639 RESID 101 (E): 5.348 0.224 ----- 1.243 1.285 0.082 RESID 102 (E): 2.446 -0.384 ----- 3.754 -0.832 0.346 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 81 Average Difference: -0.744 +/- 2.148 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 90 Average Difference: -0.058 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 86 Average Difference: -0.698 +/- 0.825 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 82 Average Difference: -0.858 +/- 0.786 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 81 Average Difference: -0.139 +/- 0.417 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 111.789 -1.433 RESID 17 (G): CA 45.610 45.610 45.081 0.528 RESID 17 (G): H 8.065 8.065 8.231 -0.166 RESID 18 (P): HA 4.393 4.393 4.602 -0.209 RESID 18 (P): CA 64.670 64.670 62.907 1.763 RESID 18 (P): CB 32.700 32.700 32.820 -0.120 RESID 19 (G): CA 46.730 46.730 45.365 1.365 RESID 20 (S): HA 4.192 4.192 4.492 -0.300 RESID 20 (S): CA 60.960 60.960 58.349 2.611 RESID 20 (S): CB 64.250 64.250 63.375 0.875 RESID 21 (L): N 122.731 122.731 123.356 -0.625 RESID 21 (L): HA 4.120 4.120 3.999 0.121 RESID 21 (L): CA 57.720 57.720 58.267 -0.547 RESID 21 (L): CB 42.970 42.970 41.858 1.112 RESID 21 (L): H 8.052 8.052 8.411 -0.359 RESID 22 (V): N 119.948 119.948 119.118 0.830 RESID 22 (V): HA 3.753 3.753 3.585 0.168 RESID 22 (V): CA 65.350 65.350 66.620 -1.270 RESID 22 (V): CB 32.600 32.600 31.638 0.962 RESID 22 (V): H 7.676 7.676 8.184 -0.508 RESID 23 (K): N 122.400 122.400 118.890 3.510 RESID 23 (K): HA 4.187 4.187 4.006 0.181 RESID 23 (K): CA 58.830 58.830 59.137 -0.307 RESID 23 (K): CB 32.560 32.560 31.834 0.726 RESID 23 (K): H 7.830 7.830 7.787 0.043 RESID 24 (V): N 121.205 121.205 119.048 2.157 RESID 24 (V): HA 3.826 3.826 3.671 0.155 RESID 24 (V): CA 66.860 66.860 66.748 0.112 RESID 24 (V): CB 32.450 32.450 31.562 0.888 RESID 24 (V): H 8.194 8.194 7.501 0.693 RESID 25 (G): N 107.900 107.900 106.473 1.427 RESID 25 (G): CA 47.660 47.660 47.596 0.064 RESID 25 (G): H 8.446 8.446 8.048 0.398 RESID 26 (T): N 116.800 116.800 119.012 -2.212 RESID 26 (T): HA 4.109 4.109 3.847 0.262 RESID 26 (T): CA 66.300 66.300 66.308 -0.007 RESID 26 (T): CB 69.690 69.690 68.642 1.048 RESID 26 (T): H 7.992 7.992 7.864 0.128 RESID 27 (L): N 123.983 123.983 123.098 0.885 RESID 27 (L): HA 4.127 4.127 4.048 0.079 RESID 27 (L): CA 58.470 58.470 58.423 0.047 RESID 27 (L): CB 42.810 42.810 41.983 0.827 RESID 27 (L): H 7.934 7.934 7.990 -0.056 RESID 28 (K): N 117.513 117.513 119.061 -1.548 RESID 28 (K): HA 3.903 3.903 3.816 0.087 RESID 28 (K): CA 60.150 60.150 59.763 0.387 RESID 28 (K): CB 32.730 32.730 32.021 0.709 RESID 28 (K): H 7.824 7.824 7.830 -0.006 RESID 29 (K): N 119.275 119.275 118.459 0.816 RESID 29 (K): HA 4.151 4.151 3.913 0.238 RESID 29 (K): CA 59.460 59.460 59.838 -0.378 RESID 29 (K): CB 32.750 32.750 32.131 0.619 RESID 29 (K): H 7.685 7.685 7.646 0.039 RESID 30 (R): N 119.090 119.090 119.702 -0.612 RESID 30 (R): HA 4.060 4.060 3.757 0.303 RESID 30 (R): CA 59.030 59.030 58.720 0.310 RESID 30 (R): CB 30.510 30.510 29.362 1.148 RESID 30 (R): H 7.709 7.709 7.276 0.433 RESID 31 (L): N 118.473 118.473 120.050 -1.577 RESID 31 (L): HA 3.977 3.977 3.973 0.004 RESID 31 (L): CA 58.080 58.080 58.633 -0.553 RESID 31 (L): CB 41.320 41.320 41.452 -0.132 RESID 31 (L): H 7.595 7.595 7.830 -0.235 RESID 32 (D): N 120.020 120.020 118.766 1.254 RESID 32 (D): HA 4.439 4.439 4.230 0.209 RESID 32 (D): CA 57.980 57.980 57.471 0.509 RESID 32 (D): CB 40.880 40.880 40.723 0.157 RESID 32 (D): H 7.858 7.858 7.711 0.147 RESID 33 (K): N 119.708 119.708 120.214 -0.506 RESID 33 (K): HA 4.198 4.198 3.958 0.240 RESID 33 (K): CA 58.470 58.470 58.602 -0.132 RESID 33 (K): CB 32.190 32.190 31.686 0.504 RESID 33 (K): H 7.564 7.564 7.501 0.063 RESID 34 (F): N 118.256 118.256 117.596 0.660 RESID 34 (F): HA 4.251 4.251 4.227 0.024 RESID 34 (F): CA 60.710 60.710 60.110 0.600 RESID 34 (F): CB 38.750 38.750 37.662 1.088 RESID 34 (F): H 7.884 7.884 7.358 0.526 RESID 35 (N): N 117.779 117.779 118.389 -0.610 RESID 35 (N): HA 4.460 4.460 4.420 0.040 RESID 35 (N): CA 57.350 57.350 56.504 0.846 RESID 35 (N): CB 39.000 39.000 37.842 1.158 RESID 35 (N): H 8.054 8.054 8.060 -0.006 RESID 36 (E): N 120.312 120.312 120.730 -0.418 RESID 36 (E): HA 4.106 4.106 4.066 0.040 RESID 36 (E): CA 59.770 59.770 59.487 0.283 RESID 36 (E): CB 30.510 30.510 29.865 0.645 RESID 36 (E): H 7.983 7.983 7.785 0.198 RESID 37 (V): N 119.756 119.756 119.181 0.575 RESID 37 (V): HA 3.842 3.842 3.666 0.176 RESID 37 (V): CA 66.110 66.110 66.215 -0.105 RESID 37 (V): CB 32.680 32.680 31.702 0.978 RESID 37 (V): H 7.670 7.670 7.743 -0.073 RESID 38 (V): N 118.300 118.300 118.608 -0.308 RESID 38 (V): HA 3.677 3.677 3.748 -0.071 RESID 38 (V): CA 66.550 66.550 66.138 0.412 RESID 38 (V): CB 32.480 32.480 31.479 1.001 RESID 38 (V): H 8.159 8.159 8.450 -0.291 RESID 39 (S): N 113.952 113.952 116.781 -2.829 RESID 39 (S): HA 4.170 4.170 4.167 0.003 RESID 39 (S): CA 61.880 61.880 61.611 0.269 RESID 39 (S): CB 63.740 63.740 62.798 0.942 RESID 39 (S): H 7.773 7.773 8.374 -0.601 RESID 40 (A): N 122.572 122.572 123.262 -0.690 RESID 40 (A): HA 4.425 4.425 4.257 0.168 RESID 40 (A): CA 52.880 52.880 54.128 -1.248 RESID 40 (A): CB 20.450 20.450 18.391 2.059 RESID 40 (A): H 7.436 7.436 7.924 -0.488 RESID 41 (L): N 120.677 120.677 117.799 2.878 RESID 41 (L): HA 4.381 4.381 4.029 0.352 RESID 41 (L): CA 55.860 55.860 56.602 -0.742 RESID 41 (L): CB 43.190 43.190 42.211 0.979 RESID 41 (L): H 7.499 7.499 7.543 -0.044 RESID 42 (K): HA 4.285 4.285 3.918 0.367 RESID 42 (K): CA 58.250 58.250 57.942 0.308 RESID 42 (K): CB 33.870 33.870 30.753 3.117 RESID 43 (D): N 120.989 120.989 118.588 2.401 RESID 43 (D): HA 4.801 4.801 4.738 0.063 RESID 43 (D): CA 54.560 54.560 53.450 1.110 RESID 43 (D): CB 43.440 43.440 42.949 0.491 RESID 43 (D): H 8.513 8.513 7.845 0.668 RESID 44 (G): N 108.379 108.379 114.359 -5.980 RESID 44 (G): CA 46.540 46.540 45.525 1.015 RESID 44 (G): H 8.425 8.425 8.607 -0.182 RESID 45 (K): N 119.932 119.932 119.948 -0.016 RESID 45 (K): HA 4.079 4.079 4.296 -0.217 RESID 45 (K): CA 60.520 60.520 58.784 1.736 RESID 45 (K): CB 31.070 31.070 30.326 0.744 RESID 45 (K): H 8.269 8.269 8.427 -0.158 RESID 46 (P): HA 4.308 4.308 4.261 0.047 RESID 46 (P): CA 67.040 67.040 66.035 1.005 RESID 46 (P): CB 31.820 31.820 31.467 0.353 RESID 47 (E): N 118.526 118.526 117.386 1.140 RESID 47 (E): HA 4.133 4.133 4.066 0.066 RESID 47 (E): CA 60.170 60.170 59.763 0.407 RESID 47 (E): CB 29.910 29.910 29.357 0.553 RESID 47 (E): H 8.189 8.189 8.509 -0.320 RESID 48 (V): N 120.183 120.183 119.604 0.579 RESID 48 (V): HA 3.912 3.912 3.613 0.299 RESID 48 (V): CA 66.300 66.300 66.088 0.212 RESID 48 (V): CB 32.360 32.360 31.177 1.183 RESID 48 (V): H 7.744 7.744 7.400 0.344 RESID 49 (N): N 119.700 119.700 118.092 1.608 RESID 49 (N): HA 4.450 4.450 4.426 0.024 RESID 49 (N): CA 57.050 57.050 55.997 1.053 RESID 49 (N): CB 38.650 38.650 38.005 0.645 RESID 49 (N): H 8.582 8.582 8.754 -0.172 RESID 50 (R): N 121.009 121.009 121.042 -0.033 RESID 50 (R): HA 4.137 4.137 4.071 0.066 RESID 50 (R): CA 59.770 59.770 59.617 0.152 RESID 50 (R): CB 30.770 30.770 30.239 0.531 RESID 50 (R): H 7.848 7.848 7.983 -0.135 RESID 51 (Q): N 119.394 119.394 119.325 0.069 RESID 51 (Q): HA 4.063 4.063 4.098 -0.035 RESID 51 (Q): CA 60.010 60.010 58.969 1.041 RESID 51 (Q): CB 29.770 29.770 28.873 0.897 RESID 51 (Q): H 7.685 7.685 7.770 -0.085 RESID 52 (I): N 122.006 122.006 119.545 2.461 RESID 52 (I): HA 3.454 3.454 3.721 -0.267 RESID 52 (I): CA 66.300 66.300 65.542 0.758 RESID 52 (I): CB 38.900 38.900 37.398 1.502 RESID 52 (I): H 8.293 8.293 8.889 -0.596 RESID 53 (K): N 121.163 121.163 120.713 0.450 RESID 53 (K): HA 4.171 4.171 4.000 0.171 RESID 53 (K): CA 59.050 59.050 60.136 -1.086 RESID 53 (K): CB 31.930 31.930 32.283 -0.353 RESID 53 (K): H 8.169 8.169 7.934 0.235 RESID 54 (N): N 117.219 117.219 117.581 -0.362 RESID 54 (N): HA 4.483 4.483 4.524 -0.041 RESID 54 (N): CA 56.610 56.610 55.755 0.855 RESID 54 (N): CB 38.440 38.440 37.607 0.833 RESID 54 (N): H 8.171 8.171 7.922 0.249 RESID 55 (L): N 123.907 123.907 121.315 2.592 RESID 55 (L): HA 4.205 4.205 4.170 0.035 RESID 55 (L): CA 58.840 58.840 57.760 1.080 RESID 55 (L): CB 42.070 42.070 41.928 0.141 RESID 55 (L): H 7.702 7.702 7.867 -0.165 RESID 56 (E): N 121.779 121.779 120.269 1.510 RESID 56 (E): HA 3.702 3.702 4.027 -0.325 RESID 56 (E): CA 61.450 61.450 59.467 1.983 RESID 56 (E): CB 30.330 30.330 29.001 1.329 RESID 56 (E): H 8.442 8.442 8.186 0.256 RESID 57 (I): N 119.133 119.133 120.338 -1.205 RESID 57 (I): HA 3.883 3.883 3.723 0.160 RESID 57 (I): CA 65.550 65.550 65.080 0.470 RESID 57 (I): CB 38.950 38.950 37.707 1.243 RESID 57 (I): H 8.531 8.531 7.994 0.537 RESID 58 (S): N 118.622 118.622 116.940 1.682 RESID 58 (S): HA 4.322 4.322 4.114 0.208 RESID 58 (S): CA 62.940 62.940 62.510 0.430 RESID 58 (S): CB 63.500 63.500 62.888 0.612 RESID 58 (S): H 8.027 8.027 7.635 0.392 RESID 59 (I): N 126.416 126.416 122.520 3.896 RESID 59 (I): HA 3.628 3.628 3.658 -0.030 RESID 59 (I): CA 66.910 66.910 65.996 0.914 RESID 59 (I): CB 39.160 39.160 37.869 1.291 RESID 59 (I): H 8.543 8.543 8.268 0.275 RESID 60 (D): N 121.563 121.563 119.957 1.606 RESID 60 (D): HA 4.407 4.407 4.333 0.074 RESID 60 (D): CA 58.280 58.280 58.212 0.068 RESID 60 (D): CB 40.760 40.760 40.377 0.383 RESID 60 (D): H 8.406 8.406 7.939 0.467 RESID 61 (A): N 123.500 123.500 122.749 0.751 RESID 61 (A): HA 4.202 4.202 4.060 0.142 RESID 61 (A): CA 55.710 55.710 55.137 0.573 RESID 61 (A): CB 18.660 18.660 18.473 0.187 RESID 61 (A): H 8.538 8.538 8.120 0.418 RESID 62 (L): N 121.942 121.942 119.656 2.286 RESID 62 (L): HA 4.294 4.294 3.875 0.419 RESID 62 (L): CA 58.660 58.660 58.742 -0.082 RESID 62 (L): CB 41.140 41.140 41.801 -0.661 RESID 62 (L): H 7.801 7.801 7.709 0.092 RESID 63 (M): N 118.068 118.068 118.698 -0.630 RESID 63 (M): HA 3.945 3.945 3.871 0.074 RESID 63 (M): CA 60.330 60.330 59.238 1.092 RESID 63 (M): CB 33.110 33.110 32.447 0.663 RESID 63 (M): H 8.261 8.261 7.782 0.479 RESID 64 (A): N 120.428 120.428 118.279 2.149 RESID 64 (A): HA 4.101 4.101 4.075 0.026 RESID 64 (A): CA 55.770 55.770 54.841 0.929 RESID 64 (A): CB 18.770 18.770 18.229 0.541 RESID 64 (A): H 8.045 8.045 8.045 -0.000 RESID 65 (K): N 121.947 121.947 118.336 3.611 RESID 65 (K): HA 4.039 4.039 4.308 -0.269 RESID 65 (K): CA 60.520 60.520 58.646 1.874 RESID 65 (K): CB 33.680 33.680 33.033 0.647 RESID 65 (K): H 8.063 8.063 7.843 0.220 RESID 66 (I): N 121.189 121.189 118.701 2.488 RESID 66 (I): HA 3.750 3.750 3.953 -0.203 RESID 66 (I): CA 65.740 65.740 62.735 3.005 RESID 66 (I): CB 39.120 39.120 37.408 1.712 RESID 66 (I): H 8.437 8.437 8.299 0.138 RESID 67 (K): N 117.119 117.119 118.666 -1.547 RESID 67 (K): HA 4.136 4.136 4.334 -0.198 RESID 67 (K): CA 59.210 59.210 57.998 1.212 RESID 67 (K): CB 33.680 33.680 33.588 0.092 RESID 67 (K): H 7.622 7.622 7.988 -0.366 RESID 68 (S): N 111.824 111.824 115.171 -3.347 RESID 68 (S): HA 4.602 4.602 4.611 -0.009 RESID 68 (S): CA 59.960 59.960 58.988 0.972 RESID 68 (S): CB 65.750 65.750 63.242 2.508 RESID 68 (S): H 7.750 7.750 7.832 -0.082 RESID 69 (T): N 115.916 115.916 111.281 4.635 RESID 69 (T): HA 4.596 4.596 4.342 0.254 RESID 69 (T): CA 62.460 62.460 61.858 0.602 RESID 69 (T): CB 71.650 71.650 70.408 1.242 RESID 69 (T): H 7.972 7.972 7.135 0.837 RESID 70 (M): N 121.343 121.343 122.970 -1.627 RESID 70 (M): HA 4.551 4.551 4.318 0.233 RESID 70 (M): CA 56.050 56.050 55.449 0.601 RESID 70 (M): CB 32.500 32.500 31.311 1.189 RESID 70 (M): H 8.306 8.306 8.767 -0.461 RESID 71 (M): N 123.196 123.196 122.344 0.852 RESID 71 (M): HA 4.706 4.706 4.323 0.383 RESID 71 (M): CA 55.860 55.860 54.338 1.522 RESID 71 (M): CB 37.620 37.620 32.595 5.025 RESID 71 (M): H 8.114 8.114 7.919 0.195 RESID 72 (T): N 113.158 113.158 119.657 -6.499 RESID 72 (T): HA 4.483 4.483 4.422 0.061 RESID 72 (T): CA 61.080 61.080 61.401 -0.321 RESID 72 (T): CB 71.670 71.670 69.642 2.028 RESID 72 (T): H 8.486 8.486 8.410 0.076 RESID 73 (R): N 121.911 121.911 126.426 -4.515 RESID 73 (R): HA 3.909 3.909 3.910 -0.001 RESID 73 (R): CA 60.520 60.520 60.214 0.306 RESID 73 (R): CB 30.330 30.330 30.044 0.286 RESID 73 (R): H 8.961 8.961 8.880 0.081 RESID 74 (E): N 118.955 118.955 117.992 0.963 RESID 74 (E): HA 4.032 4.032 4.042 -0.010 RESID 74 (E): CA 60.890 60.890 60.195 0.695 RESID 74 (E): CB 29.960 29.960 29.053 0.907 RESID 74 (E): H 8.833 8.833 8.761 0.072 RESID 75 (Q): N 121.077 121.077 118.396 2.681 RESID 75 (Q): HA 3.990 3.990 4.137 -0.147 RESID 75 (Q): CA 59.400 59.400 58.496 0.904 RESID 75 (Q): CB 29.390 29.390 28.163 1.227 RESID 75 (Q): H 7.801 7.801 7.714 0.087 RESID 76 (I): N 120.016 120.016 120.539 -0.523 RESID 76 (I): HA 3.429 3.429 3.851 -0.422 RESID 76 (I): CA 66.860 66.860 63.768 3.092 RESID 76 (I): CB 38.710 38.710 36.713 1.997 RESID 76 (I): H 8.250 8.250 7.688 0.562 RESID 77 (Q): N 119.153 119.153 119.967 -0.814 RESID 77 (Q): HA 3.767 3.767 3.951 -0.184 RESID 77 (Q): CA 59.770 59.770 59.477 0.293 RESID 77 (Q): CB 29.080 29.080 28.538 0.542 RESID 77 (Q): H 8.295 8.295 8.476 -0.181 RESID 78 (K): N 118.200 118.200 118.698 -0.498 RESID 78 (K): HA 4.154 4.154 4.358 -0.204 RESID 78 (K): CA 60.150 60.150 59.076 1.074 RESID 78 (K): CB 33.310 33.310 32.181 1.129 RESID 78 (K): H 7.839 7.839 7.818 0.021 RESID 79 (E): N 120.133 120.133 119.619 0.514 RESID 79 (E): HA 4.142 4.142 4.026 0.116 RESID 79 (E): CA 60.330 60.330 59.425 0.905 RESID 79 (E): CB 30.610 30.610 29.479 1.131 RESID 79 (E): H 7.899 7.899 8.100 -0.201 RESID 80 (Y): N 122.505 122.505 119.925 2.580 RESID 80 (Y): HA 3.942 3.942 4.209 -0.267 RESID 80 (Y): CA 62.760 62.760 61.865 0.894 RESID 80 (Y): CB 39.470 39.470 38.376 1.094 RESID 80 (Y): H 9.023 9.023 8.298 0.725 RESID 81 (D): N 120.497 120.497 119.396 1.101 RESID 81 (D): HA 4.217 4.217 4.309 -0.092 RESID 81 (D): CA 58.100 58.100 57.144 0.956 RESID 81 (D): CB 40.640 40.640 40.053 0.587 RESID 81 (D): H 9.089 9.089 7.694 1.395 RESID 82 (A): N 122.397 122.397 122.672 -0.275 RESID 82 (A): HA 4.187 4.187 4.021 0.166 RESID 82 (A): CA 55.830 55.830 55.173 0.657 RESID 82 (A): CB 18.920 18.920 18.488 0.431 RESID 82 (A): H 7.636 7.636 8.262 -0.626 RESID 83 (L): N 121.806 121.806 117.789 4.017 RESID 83 (L): HA 4.145 4.145 4.032 0.113 RESID 83 (L): CA 58.280 58.280 57.560 0.720 RESID 83 (L): CB 42.860 42.860 41.772 1.088 RESID 83 (L): H 7.727 7.727 7.683 0.044 RESID 84 (V): N 123.560 123.560 120.860 2.700 RESID 84 (V): HA 3.305 3.305 3.698 -0.393 RESID 84 (V): CA 68.040 68.040 66.500 1.540 RESID 84 (V): CB 32.190 32.190 31.367 0.823 RESID 84 (V): H 8.560 8.560 7.775 0.785 RESID 85 (K): N 121.398 121.398 120.985 0.413 RESID 85 (K): HA 4.092 4.092 4.070 0.022 RESID 85 (K): CA 60.250 60.250 59.027 1.223 RESID 85 (K): CB 32.760 32.760 32.068 0.692 RESID 85 (K): H 7.956 7.956 8.417 -0.461 RESID 86 (S): N 114.825 114.825 115.419 -0.594 RESID 86 (S): HA 4.298 4.298 4.138 0.160 RESID 86 (S): CA 62.810 62.810 62.194 0.616 RESID 86 (S): CB 63.640 63.640 63.089 0.551 RESID 86 (S): H 8.284 8.284 7.869 0.415 RESID 87 (S): N 118.845 118.845 117.339 1.506 RESID 87 (S): HA 4.269 4.269 3.948 0.321 RESID 87 (S): CA 62.940 62.940 61.271 1.669 RESID 87 (S): CB 63.870 63.870 62.971 0.898 RESID 87 (S): H 8.421 8.421 8.382 0.039 RESID 88 (E): N 124.809 124.809 122.300 2.509 RESID 88 (E): HA 4.052 4.052 3.913 0.139 RESID 88 (E): CA 60.230 60.230 59.361 0.869 RESID 88 (E): CB 30.230 30.230 29.513 0.717 RESID 88 (E): H 8.376 8.376 7.820 0.556 RESID 89 (D): N 122.193 122.193 119.877 2.316 RESID 89 (D): HA 4.411 4.411 4.385 0.026 RESID 89 (D): CA 57.910 57.910 57.448 0.462 RESID 89 (D): CB 40.580 40.580 40.630 -0.050 RESID 89 (D): H 8.734 8.734 7.694 1.040 RESID 90 (L): N 123.280 123.280 121.917 1.363 RESID 90 (L): HA 4.290 4.290 3.931 0.359 RESID 90 (L): CA 58.560 58.560 58.029 0.531 RESID 90 (L): CB 42.030 42.030 41.823 0.207 RESID 90 (L): H 7.986 7.986 7.438 0.548 RESID 91 (L): N 120.488 120.488 117.949 2.539 RESID 91 (L): HA 3.838 3.838 3.714 0.124 RESID 91 (L): CA 59.200 59.200 58.147 1.053 RESID 91 (L): CB 41.510 41.510 41.047 0.462 RESID 91 (L): H 8.280 8.280 7.728 0.552 RESID 92 (S): N 113.817 113.817 114.785 -0.968 RESID 92 (S): HA 4.235 4.235 4.049 0.186 RESID 92 (S): CA 62.200 62.200 61.624 0.576 RESID 92 (S): CB 63.440 63.440 62.649 0.791 RESID 92 (S): H 8.219 8.219 8.089 0.130 RESID 93 (A): N 124.902 124.902 124.507 0.395 RESID 93 (A): HA 4.166 4.166 4.076 0.090 RESID 93 (A): CA 55.860 55.860 54.707 1.153 RESID 93 (A): CB 18.760 18.760 18.249 0.511 RESID 93 (A): H 7.949 7.949 7.902 0.047 RESID 94 (L): N 120.602 120.602 119.147 1.455 RESID 94 (L): HA 4.067 4.067 3.759 0.308 RESID 94 (L): CA 58.470 58.470 57.996 0.474 RESID 94 (L): CB 42.610 42.610 41.611 0.999 RESID 94 (L): H 8.587 8.587 8.087 0.500 RESID 95 (Q): N 119.525 119.525 118.091 1.434 RESID 95 (Q): HA 4.048 4.048 3.977 0.071 RESID 95 (Q): CA 59.590 59.590 59.286 0.304 RESID 95 (Q): CB 28.840 28.840 28.193 0.647 RESID 95 (Q): H 8.561 8.561 8.370 0.191 RESID 96 (K): N 121.075 121.075 118.284 2.791 RESID 96 (K): HA 4.137 4.137 4.300 -0.163 RESID 96 (K): CA 60.050 60.050 59.154 0.896 RESID 96 (K): CB 32.940 32.940 32.184 0.756 RESID 96 (K): H 8.003 8.003 7.685 0.318 RESID 97 (K): N 121.415 121.415 119.966 1.449 RESID 97 (K): HA 4.125 4.125 3.993 0.132 RESID 97 (K): CA 59.970 59.970 60.163 -0.193 RESID 97 (K): CB 33.120 33.120 32.383 0.737 RESID 97 (K): H 7.903 7.903 7.349 0.554 RESID 98 (K): N 121.081 121.081 118.951 2.130 RESID 98 (K): HA 3.982 3.982 3.945 0.037 RESID 98 (K): CA 60.010 60.010 59.119 0.891 RESID 98 (K): CB 33.120 33.120 31.988 1.132 RESID 98 (K): H 8.202 8.202 7.879 0.323 RESID 99 (Q): N 119.576 119.576 117.402 2.174 RESID 99 (Q): HA 4.124 4.124 4.013 0.111 RESID 99 (Q): CA 59.810 59.810 58.040 1.770 RESID 99 (Q): CB 28.960 28.960 28.104 0.856 RESID 99 (Q): H 8.125 8.125 7.979 0.146 RESID 100 (Q): N 120.009 120.009 118.849 1.160 RESID 100 (Q): HA 4.121 4.121 4.104 0.017 RESID 100 (Q): CA 59.590 59.590 57.797 1.792 RESID 100 (Q): CB 29.020 29.020 29.500 -0.480 RESID 100 (Q): H 8.341 8.341 7.636 0.705 RESID 101 (E): N 121.718 121.718 117.939 3.779 RESID 101 (E): HA 4.135 4.135 4.585 -0.450 RESID 101 (E): CA 60.430 60.430 55.418 5.012 RESID 101 (E): CB 30.140 30.140 29.966 0.174 RESID 101 (E): H 8.275 8.275 7.723 0.552 RESID 102 (E): N 121.412 121.412 123.561 -2.149 RESID 102 (E): HA 4.116 4.116 4.108 0.008 RESID 102 (E): CA 59.960 59.960 58.116 1.844 RESID 102 (E): CB 30.290 30.290 29.804 0.486 RESID 102 (E): H 8.330 8.330 8.906 -0.577 N HA C CA CB H RESID 18 (P): ----- -0.209 ----- 1.763 -0.120 ----- RESID 19 (G): ----- ----- ----- 1.365 ----- ----- RESID 20 (S): ----- -0.300 ----- 2.611 0.875 ----- RESID 21 (L): -0.625 0.121 ----- -0.547 1.112 -0.359 RESID 22 (V): 0.830 0.168 ----- -1.270 0.962 -0.508 RESID 23 (K): 3.510 0.181 ----- -0.307 0.726 0.043 RESID 24 (V): 2.157 0.155 ----- 0.112 0.888 0.693 RESID 25 (G): 1.427 ----- ----- 0.064 ----- 0.398 RESID 26 (T): -2.212 0.262 ----- -0.007 1.048 0.128 RESID 27 (L): 0.885 0.079 ----- 0.047 0.827 -0.056 RESID 28 (K): -1.548 0.087 ----- 0.387 0.709 -0.006 RESID 29 (K): 0.816 0.238 ----- -0.378 0.619 0.039 RESID 30 (R): -0.612 0.303 ----- 0.310 1.148 0.433 RESID 31 (L): -1.577 0.004 ----- -0.553 -0.132 -0.235 RESID 32 (D): 1.254 0.209 ----- 0.509 0.157 0.147 RESID 33 (K): -0.506 0.240 ----- -0.132 0.504 0.063 RESID 34 (F): 0.660 0.024 ----- 0.600 1.088 0.526 RESID 35 (N): -0.610 0.040 ----- 0.846 1.158 -0.006 RESID 36 (E): -0.418 0.040 ----- 0.283 0.645 0.198 RESID 37 (V): 0.575 0.176 ----- -0.105 0.978 -0.073 RESID 38 (V): -0.308 -0.071 ----- 0.412 1.001 -0.291 RESID 39 (S): -2.829 0.003 ----- 0.269 0.942 -0.601 RESID 40 (A): -0.690 0.168 ----- -1.248 2.059 -0.488 RESID 41 (L): 2.878 0.352 ----- -0.742 0.979 -0.044 RESID 42 (K): ----- 0.367 ----- 0.308 3.117 ----- RESID 43 (D): 2.401 0.063 ----- 1.110 0.491 0.668 RESID 44 (G): -5.980 ----- ----- 1.015 ----- -0.182 RESID 45 (K): -0.016 -0.217 ----- 1.736 0.744 -0.158 RESID 46 (P): ----- 0.047 ----- 1.005 0.353 ----- RESID 47 (E): 1.140 0.066 ----- 0.407 0.553 -0.320 RESID 48 (V): 0.579 0.299 ----- 0.212 1.183 0.344 RESID 49 (N): 1.608 0.024 ----- 1.053 0.645 -0.172 RESID 50 (R): -0.033 0.066 ----- 0.152 0.531 -0.135 RESID 51 (Q): 0.069 -0.035 ----- 1.041 0.897 -0.085 RESID 52 (I): 2.461 -0.267 ----- 0.758 1.502 -0.596 RESID 53 (K): 0.450 0.171 ----- -1.086 -0.353 0.235 RESID 54 (N): -0.362 -0.041 ----- 0.855 0.833 0.249 RESID 55 (L): 2.592 0.035 ----- 1.080 0.141 -0.165 RESID 56 (E): 1.510 -0.325 ----- 1.983 1.329 0.256 RESID 57 (I): -1.205 0.160 ----- 0.470 1.243 0.537 RESID 58 (S): 1.682 0.208 ----- 0.430 0.612 0.392 RESID 59 (I): 3.896 -0.030 ----- 0.914 1.291 0.275 RESID 60 (D): 1.606 0.074 ----- 0.068 0.383 0.467 RESID 61 (A): 0.751 0.142 ----- 0.573 0.187 0.418 RESID 62 (L): 2.286 0.419 ----- -0.082 -0.661 0.092 RESID 63 (M): -0.630 0.074 ----- 1.092 0.663 0.479 RESID 64 (A): 2.149 0.026 ----- 0.929 0.541 -0.000 RESID 65 (K): 3.611 -0.269 ----- 1.874 0.647 0.220 RESID 66 (I): 2.488 -0.203 ----- 3.005 1.712 0.138 RESID 67 (K): -1.547 -0.198 ----- 1.212 0.092 -0.366 RESID 68 (S): -3.347 -0.009 ----- 0.972 2.508 -0.082 RESID 69 (T): 4.635 0.254 ----- 0.602 1.242 0.837 RESID 70 (M): -1.627 0.233 ----- 0.601 1.189 -0.461 RESID 71 (M): 0.852 0.383 ----- 1.522 5.025 0.195 RESID 72 (T): -6.499 0.061 ----- -0.321 2.028 0.076 RESID 73 (R): -4.515 -0.001 ----- 0.306 0.286 0.081 RESID 74 (E): 0.963 -0.010 ----- 0.695 0.907 0.072 RESID 75 (Q): 2.681 -0.147 ----- 0.904 1.227 0.087 RESID 76 (I): -0.523 -0.422 ----- 3.092 1.997 0.562 RESID 77 (Q): -0.814 -0.184 ----- 0.293 0.542 -0.181 RESID 78 (K): -0.498 -0.204 ----- 1.074 1.129 0.021 RESID 79 (E): 0.514 0.116 ----- 0.905 1.131 -0.201 RESID 80 (Y): 2.580 -0.267 ----- 0.894 1.094 0.725 RESID 81 (D): 1.101 -0.092 ----- 0.956 0.587 1.395 RESID 82 (A): -0.275 0.166 ----- 0.657 0.431 -0.626 RESID 83 (L): 4.017 0.113 ----- 0.720 1.088 0.044 RESID 84 (V): 2.700 -0.393 ----- 1.540 0.823 0.785 RESID 85 (K): 0.413 0.022 ----- 1.223 0.692 -0.461 RESID 86 (S): -0.594 0.160 ----- 0.616 0.551 0.415 RESID 87 (S): 1.506 0.321 ----- 1.669 0.898 0.039 RESID 88 (E): 2.509 0.139 ----- 0.869 0.717 0.556 RESID 89 (D): 2.316 0.026 ----- 0.462 -0.050 1.040 RESID 90 (L): 1.363 0.359 ----- 0.531 0.207 0.548 RESID 91 (L): 2.539 0.124 ----- 1.053 0.462 0.552 RESID 92 (S): -0.968 0.186 ----- 0.576 0.791 0.130 RESID 93 (A): 0.395 0.090 ----- 1.153 0.511 0.047 RESID 94 (L): 1.455 0.308 ----- 0.474 0.999 0.500 RESID 95 (Q): 1.434 0.071 ----- 0.304 0.647 0.191 RESID 96 (K): 2.791 -0.163 ----- 0.896 0.756 0.318 RESID 97 (K): 1.449 0.132 ----- -0.193 0.737 0.554 RESID 98 (K): 2.130 0.037 ----- 0.891 1.132 0.323 RESID 99 (Q): 2.174 0.111 ----- 1.770 0.856 0.146 RESID 100 (Q): 1.160 0.017 ----- 1.792 -0.480 0.705 RESID 101 (E): 3.779 -0.450 ----- 5.012 0.174 0.552 RESID 102 (E): -2.149 0.008 ----- 1.844 0.486 -0.577 DATA CS_STAT_INFO N RMS: 2.156 ppm Count: 81 Average Difference: -0.602 +/- 2.083 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 90 Average Difference: -0.056 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 86 Average Difference: -0.736 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 82 Average Difference: -0.856 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 81 Average Difference: -0.140 +/- 0.398 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 111.358 -1.002 RESID 17 (G): CA 45.610 45.610 45.594 0.016 RESID 17 (G): H 8.065 8.065 8.491 -0.426 RESID 18 (P): HA 4.393 4.393 4.518 -0.125 RESID 18 (P): CA 64.670 64.670 62.910 1.760 RESID 18 (P): CB 32.700 32.700 32.607 0.093 RESID 19 (G): CA 46.730 46.730 45.686 1.044 RESID 20 (S): HA 4.192 4.192 4.474 -0.282 RESID 20 (S): CA 60.960 60.960 59.930 1.030 RESID 20 (S): CB 64.250 64.250 63.584 0.666 RESID 21 (L): N 122.731 122.731 122.746 -0.015 RESID 21 (L): HA 4.120 4.120 4.066 0.054 RESID 21 (L): CA 57.720 57.720 57.534 0.186 RESID 21 (L): CB 42.970 42.970 41.833 1.137 RESID 21 (L): H 8.052 8.052 8.079 -0.027 RESID 22 (V): N 119.948 119.948 117.735 2.213 RESID 22 (V): HA 3.753 3.753 3.576 0.177 RESID 22 (V): CA 65.350 65.350 66.598 -1.248 RESID 22 (V): CB 32.600 32.600 31.972 0.628 RESID 22 (V): H 7.676 7.676 7.965 -0.289 RESID 23 (K): N 122.400 122.400 119.318 3.082 RESID 23 (K): HA 4.187 4.187 3.876 0.311 RESID 23 (K): CA 58.830 58.830 59.331 -0.501 RESID 23 (K): CB 32.560 32.560 32.005 0.555 RESID 23 (K): H 7.830 7.830 7.527 0.303 RESID 24 (V): N 121.205 121.205 118.706 2.499 RESID 24 (V): HA 3.826 3.826 3.879 -0.053 RESID 24 (V): CA 66.860 66.860 66.315 0.545 RESID 24 (V): CB 32.450 32.450 30.853 1.597 RESID 24 (V): H 8.194 8.194 7.815 0.379 RESID 25 (G): N 107.900 107.900 106.741 1.159 RESID 25 (G): CA 47.660 47.660 47.467 0.194 RESID 25 (G): H 8.446 8.446 8.417 0.029 RESID 26 (T): N 116.800 116.800 119.763 -2.963 RESID 26 (T): HA 4.109 4.109 3.808 0.301 RESID 26 (T): CA 66.300 66.300 66.739 -0.439 RESID 26 (T): CB 69.690 69.690 68.543 1.147 RESID 26 (T): H 7.992 7.992 7.639 0.353 RESID 27 (L): N 123.983 123.983 121.563 2.420 RESID 27 (L): HA 4.127 4.127 3.825 0.302 RESID 27 (L): CA 58.470 58.470 57.866 0.604 RESID 27 (L): CB 42.810 42.810 41.542 1.268 RESID 27 (L): H 7.934 7.934 7.747 0.187 RESID 28 (K): N 117.513 117.513 118.948 -1.435 RESID 28 (K): HA 3.903 3.903 3.826 0.077 RESID 28 (K): CA 60.150 60.150 59.836 0.314 RESID 28 (K): CB 32.730 32.730 32.012 0.718 RESID 28 (K): H 7.824 7.824 7.744 0.080 RESID 29 (K): N 119.275 119.275 119.240 0.035 RESID 29 (K): HA 4.151 4.151 4.009 0.142 RESID 29 (K): CA 59.460 59.460 59.228 0.232 RESID 29 (K): CB 32.750 32.750 32.091 0.659 RESID 29 (K): H 7.685 7.685 7.686 -0.001 RESID 30 (R): N 119.090 119.090 120.518 -1.428 RESID 30 (R): HA 4.060 4.060 4.032 0.028 RESID 30 (R): CA 59.030 59.030 58.746 0.284 RESID 30 (R): CB 30.510 30.510 29.477 1.033 RESID 30 (R): H 7.709 7.709 7.545 0.164 RESID 31 (L): N 118.473 118.473 120.305 -1.832 RESID 31 (L): HA 3.977 3.977 3.597 0.380 RESID 31 (L): CA 58.080 58.080 58.114 -0.034 RESID 31 (L): CB 41.320 41.320 41.136 0.183 RESID 31 (L): H 7.595 7.595 7.892 -0.297 RESID 32 (D): N 120.020 120.020 119.444 0.576 RESID 32 (D): HA 4.439 4.439 4.278 0.161 RESID 32 (D): CA 57.980 57.980 57.895 0.085 RESID 32 (D): CB 40.880 40.880 40.943 -0.063 RESID 32 (D): H 7.858 7.858 7.797 0.061 RESID 33 (K): N 119.708 119.708 120.324 -0.616 RESID 33 (K): HA 4.198 4.198 4.120 0.078 RESID 33 (K): CA 58.470 58.470 58.646 -0.176 RESID 33 (K): CB 32.190 32.190 32.005 0.185 RESID 33 (K): H 7.564 7.564 7.845 -0.281 RESID 34 (F): N 118.256 118.256 118.554 -0.298 RESID 34 (F): HA 4.251 4.251 4.216 0.035 RESID 34 (F): CA 60.710 60.710 60.019 0.691 RESID 34 (F): CB 38.750 38.750 38.005 0.744 RESID 34 (F): H 7.884 7.884 8.322 -0.438 RESID 35 (N): N 117.779 117.779 117.620 0.159 RESID 35 (N): HA 4.460 4.460 4.430 0.030 RESID 35 (N): CA 57.350 57.350 56.486 0.864 RESID 35 (N): CB 39.000 39.000 37.986 1.014 RESID 35 (N): H 8.054 8.054 8.526 -0.472 RESID 36 (E): N 120.312 120.312 121.099 -0.787 RESID 36 (E): HA 4.106 4.106 4.056 0.050 RESID 36 (E): CA 59.770 59.770 59.787 -0.017 RESID 36 (E): CB 30.510 30.510 29.728 0.782 RESID 36 (E): H 7.983 7.983 7.752 0.231 RESID 37 (V): N 119.756 119.756 118.902 0.854 RESID 37 (V): HA 3.842 3.842 3.769 0.073 RESID 37 (V): CA 66.110 66.110 65.727 0.383 RESID 37 (V): CB 32.680 32.680 31.197 1.483 RESID 37 (V): H 7.670 7.670 7.862 -0.192 RESID 38 (V): N 118.300 118.300 118.919 -0.619 RESID 38 (V): HA 3.677 3.677 3.679 -0.002 RESID 38 (V): CA 66.550 66.550 65.062 1.488 RESID 38 (V): CB 32.480 32.480 30.889 1.591 RESID 38 (V): H 8.159 8.159 8.130 0.029 RESID 39 (S): N 113.952 113.952 116.290 -2.338 RESID 39 (S): HA 4.170 4.170 4.192 -0.022 RESID 39 (S): CA 61.880 61.880 61.188 0.692 RESID 39 (S): CB 63.740 63.740 63.182 0.558 RESID 39 (S): H 7.773 7.773 8.481 -0.708 RESID 40 (A): N 122.572 122.572 122.378 0.194 RESID 40 (A): HA 4.425 4.425 4.238 0.187 RESID 40 (A): CA 52.880 52.880 53.677 -0.797 RESID 40 (A): CB 20.450 20.450 19.073 1.377 RESID 40 (A): H 7.436 7.436 7.703 -0.267 RESID 41 (L): N 120.677 120.677 118.039 2.638 RESID 41 (L): HA 4.381 4.381 4.144 0.237 RESID 41 (L): CA 55.860 55.860 56.121 -0.261 RESID 41 (L): CB 43.190 43.190 42.698 0.492 RESID 41 (L): H 7.499 7.499 7.502 -0.003 RESID 42 (K): HA 4.285 4.285 3.895 0.390 RESID 42 (K): CA 58.250 58.250 57.817 0.433 RESID 42 (K): CB 33.870 33.870 30.887 2.982 RESID 43 (D): N 120.989 120.989 118.373 2.616 RESID 43 (D): HA 4.801 4.801 4.754 0.047 RESID 43 (D): CA 54.560 54.560 53.379 1.181 RESID 43 (D): CB 43.440 43.440 41.182 2.258 RESID 43 (D): H 8.513 8.513 7.763 0.750 RESID 44 (G): N 108.379 108.379 112.818 -4.439 RESID 44 (G): CA 46.540 46.540 45.456 1.084 RESID 44 (G): H 8.425 8.425 8.754 -0.329 RESID 45 (K): N 119.932 119.932 120.386 -0.454 RESID 45 (K): HA 4.079 4.079 4.066 0.012 RESID 45 (K): CA 60.520 60.520 60.417 0.103 RESID 45 (K): CB 31.070 31.070 30.141 0.929 RESID 45 (K): H 8.269 8.269 8.602 -0.333 RESID 46 (P): HA 4.308 4.308 4.291 0.017 RESID 46 (P): CA 67.040 67.040 66.186 0.854 RESID 46 (P): CB 31.820 31.820 31.071 0.749 RESID 47 (E): N 118.526 118.526 118.217 0.309 RESID 47 (E): HA 4.133 4.133 4.065 0.068 RESID 47 (E): CA 60.170 60.170 59.708 0.462 RESID 47 (E): CB 29.910 29.910 29.289 0.621 RESID 47 (E): H 8.189 8.189 8.557 -0.368 RESID 48 (V): N 120.183 120.183 120.250 -0.067 RESID 48 (V): HA 3.912 3.912 3.588 0.324 RESID 48 (V): CA 66.300 66.300 67.177 -0.877 RESID 48 (V): CB 32.360 32.360 31.557 0.803 RESID 48 (V): H 7.744 7.744 8.268 -0.524 RESID 49 (N): N 119.700 119.700 118.446 1.254 RESID 49 (N): HA 4.450 4.450 4.462 -0.012 RESID 49 (N): CA 57.050 57.050 56.235 0.815 RESID 49 (N): CB 38.650 38.650 38.275 0.375 RESID 49 (N): H 8.582 8.582 8.683 -0.101 RESID 50 (R): N 121.009 121.009 119.322 1.687 RESID 50 (R): HA 4.137 4.137 4.097 0.040 RESID 50 (R): CA 59.770 59.770 59.340 0.430 RESID 50 (R): CB 30.770 30.770 29.617 1.153 RESID 50 (R): H 7.848 7.848 8.370 -0.522 RESID 51 (Q): N 119.394 119.394 120.033 -0.639 RESID 51 (Q): HA 4.063 4.063 4.156 -0.093 RESID 51 (Q): CA 60.010 60.010 58.733 1.277 RESID 51 (Q): CB 29.770 29.770 29.089 0.681 RESID 51 (Q): H 7.685 7.685 7.673 0.012 RESID 52 (I): N 122.006 122.006 120.169 1.837 RESID 52 (I): HA 3.454 3.454 3.707 -0.253 RESID 52 (I): CA 66.300 66.300 65.372 0.928 RESID 52 (I): CB 38.900 38.900 37.419 1.481 RESID 52 (I): H 8.293 8.293 8.974 -0.681 RESID 53 (K): N 121.163 121.163 120.506 0.657 RESID 53 (K): HA 4.171 4.171 4.027 0.144 RESID 53 (K): CA 59.050 59.050 59.272 -0.222 RESID 53 (K): CB 31.930 31.930 31.950 -0.020 RESID 53 (K): H 8.169 8.169 7.817 0.352 RESID 54 (N): N 117.219 117.219 117.991 -0.772 RESID 54 (N): HA 4.483 4.483 4.474 0.009 RESID 54 (N): CA 56.610 56.610 55.940 0.670 RESID 54 (N): CB 38.440 38.440 37.993 0.447 RESID 54 (N): H 8.171 8.171 7.875 0.296 RESID 55 (L): N 123.907 123.907 119.980 3.927 RESID 55 (L): HA 4.205 4.205 4.080 0.125 RESID 55 (L): CA 58.840 58.840 58.001 0.840 RESID 55 (L): CB 42.070 42.070 41.545 0.525 RESID 55 (L): H 7.702 7.702 7.924 -0.222 RESID 56 (E): N 121.779 121.779 120.444 1.335 RESID 56 (E): HA 3.702 3.702 4.020 -0.318 RESID 56 (E): CA 61.450 61.450 59.326 2.124 RESID 56 (E): CB 30.330 30.330 28.943 1.387 RESID 56 (E): H 8.442 8.442 8.103 0.339 RESID 57 (I): N 119.133 119.133 120.550 -1.417 RESID 57 (I): HA 3.883 3.883 3.698 0.185 RESID 57 (I): CA 65.550 65.550 65.203 0.347 RESID 57 (I): CB 38.950 38.950 37.735 1.215 RESID 57 (I): H 8.531 8.531 8.305 0.226 RESID 58 (S): N 118.622 118.622 116.737 1.885 RESID 58 (S): HA 4.322 4.322 4.126 0.196 RESID 58 (S): CA 62.940 62.940 62.489 0.451 RESID 58 (S): CB 63.500 63.500 62.980 0.520 RESID 58 (S): H 8.027 8.027 7.636 0.391 RESID 59 (I): N 126.416 126.416 122.187 4.229 RESID 59 (I): HA 3.628 3.628 3.624 0.004 RESID 59 (I): CA 66.910 66.910 65.721 1.189 RESID 59 (I): CB 39.160 39.160 37.782 1.378 RESID 59 (I): H 8.543 8.543 8.580 -0.037 RESID 60 (D): N 121.563 121.563 119.898 1.665 RESID 60 (D): HA 4.407 4.407 4.317 0.090 RESID 60 (D): CA 58.280 58.280 58.215 0.065 RESID 60 (D): CB 40.760 40.760 40.347 0.413 RESID 60 (D): H 8.406 8.406 8.103 0.303 RESID 61 (A): N 123.500 123.500 122.613 0.887 RESID 61 (A): HA 4.202 4.202 4.044 0.158 RESID 61 (A): CA 55.710 55.710 55.077 0.633 RESID 61 (A): CB 18.660 18.660 18.450 0.210 RESID 61 (A): H 8.538 8.538 7.943 0.595 RESID 62 (L): N 121.942 121.942 119.674 2.268 RESID 62 (L): HA 4.294 4.294 3.844 0.450 RESID 62 (L): CA 58.660 58.660 58.640 0.020 RESID 62 (L): CB 41.140 41.140 41.770 -0.630 RESID 62 (L): H 7.801 7.801 7.729 0.072 RESID 63 (M): N 118.068 118.068 119.217 -1.149 RESID 63 (M): HA 3.945 3.945 3.810 0.135 RESID 63 (M): CA 60.330 60.330 59.495 0.835 RESID 63 (M): CB 33.110 33.110 32.432 0.678 RESID 63 (M): H 8.261 8.261 7.796 0.465 RESID 64 (A): N 120.428 120.428 118.229 2.199 RESID 64 (A): HA 4.101 4.101 4.023 0.078 RESID 64 (A): CA 55.770 55.770 54.675 1.095 RESID 64 (A): CB 18.770 18.770 18.333 0.437 RESID 64 (A): H 8.045 8.045 7.983 0.062 RESID 65 (K): N 121.947 121.947 118.168 3.779 RESID 65 (K): HA 4.039 4.039 4.149 -0.110 RESID 65 (K): CA 60.520 60.520 58.935 1.585 RESID 65 (K): CB 33.680 33.680 32.522 1.158 RESID 65 (K): H 8.063 8.063 7.747 0.316 RESID 66 (I): N 121.189 121.189 119.123 2.066 RESID 66 (I): HA 3.750 3.750 3.898 -0.148 RESID 66 (I): CA 65.740 65.740 63.113 2.627 RESID 66 (I): CB 39.120 39.120 37.154 1.966 RESID 66 (I): H 8.437 8.437 8.402 0.035 RESID 67 (K): N 117.119 117.119 118.924 -1.805 RESID 67 (K): HA 4.136 4.136 4.382 -0.246 RESID 67 (K): CA 59.210 59.210 57.278 1.932 RESID 67 (K): CB 33.680 33.680 33.179 0.500 RESID 67 (K): H 7.622 7.622 7.836 -0.214 RESID 68 (S): N 111.824 111.824 113.589 -1.765 RESID 68 (S): HA 4.602 4.602 4.626 -0.024 RESID 68 (S): CA 59.960 59.960 58.199 1.761 RESID 68 (S): CB 65.750 65.750 63.700 2.050 RESID 68 (S): H 7.750 7.750 7.883 -0.133 RESID 69 (T): N 115.916 115.916 113.583 2.333 RESID 69 (T): HA 4.596 4.596 4.503 0.093 RESID 69 (T): CA 62.460 62.460 61.447 1.013 RESID 69 (T): CB 71.650 71.650 69.946 1.704 RESID 69 (T): H 7.972 7.972 7.301 0.671 RESID 70 (M): N 121.343 121.343 120.886 0.457 RESID 70 (M): HA 4.551 4.551 4.696 -0.145 RESID 70 (M): CA 56.050 56.050 54.500 1.550 RESID 70 (M): CB 32.500 32.500 33.559 -1.059 RESID 70 (M): H 8.306 8.306 8.389 -0.083 RESID 71 (M): N 123.196 123.196 120.738 2.458 RESID 71 (M): HA 4.706 4.706 4.341 0.365 RESID 71 (M): CA 55.860 55.860 56.283 -0.423 RESID 71 (M): CB 37.620 37.620 32.875 4.745 RESID 71 (M): H 8.114 8.114 7.615 0.499 RESID 72 (T): N 113.158 113.158 116.624 -3.466 RESID 72 (T): HA 4.483 4.483 4.472 0.011 RESID 72 (T): CA 61.080 61.080 62.408 -1.329 RESID 72 (T): CB 71.670 71.670 70.071 1.599 RESID 72 (T): H 8.486 8.486 8.204 0.282 RESID 73 (R): N 121.911 121.911 124.994 -3.083 RESID 73 (R): HA 3.909 3.909 3.915 -0.006 RESID 73 (R): CA 60.520 60.520 60.014 0.506 RESID 73 (R): CB 30.330 30.330 30.058 0.272 RESID 73 (R): H 8.961 8.961 8.904 0.057 RESID 74 (E): N 118.955 118.955 118.270 0.685 RESID 74 (E): HA 4.032 4.032 3.982 0.050 RESID 74 (E): CA 60.890 60.890 59.934 0.956 RESID 74 (E): CB 29.960 29.960 29.069 0.891 RESID 74 (E): H 8.833 8.833 8.734 0.099 RESID 75 (Q): N 121.077 121.077 118.336 2.741 RESID 75 (Q): HA 3.990 3.990 4.029 -0.039 RESID 75 (Q): CA 59.400 59.400 58.845 0.555 RESID 75 (Q): CB 29.390 29.390 28.286 1.104 RESID 75 (Q): H 7.801 7.801 7.621 0.180 RESID 76 (I): N 120.016 120.016 119.373 0.643 RESID 76 (I): HA 3.429 3.429 3.538 -0.109 RESID 76 (I): CA 66.860 66.860 63.197 3.663 RESID 76 (I): CB 38.710 38.710 36.618 2.092 RESID 76 (I): H 8.250 8.250 7.274 0.976 RESID 77 (Q): N 119.153 119.153 120.225 -1.072 RESID 77 (Q): HA 3.767 3.767 4.116 -0.349 RESID 77 (Q): CA 59.770 59.770 58.916 0.854 RESID 77 (Q): CB 29.080 29.080 28.196 0.884 RESID 77 (Q): H 8.295 8.295 8.053 0.242 RESID 78 (K): N 118.200 118.200 119.288 -1.088 RESID 78 (K): HA 4.154 4.154 4.009 0.145 RESID 78 (K): CA 60.150 60.150 59.317 0.833 RESID 78 (K): CB 33.310 33.310 32.170 1.140 RESID 78 (K): H 7.839 7.839 7.753 0.086 RESID 79 (E): N 120.133 120.133 119.211 0.922 RESID 79 (E): HA 4.142 4.142 3.971 0.171 RESID 79 (E): CA 60.330 60.330 59.558 0.772 RESID 79 (E): CB 30.610 30.610 29.322 1.288 RESID 79 (E): H 7.899 7.899 7.768 0.131 RESID 80 (Y): N 122.505 122.505 118.505 4.000 RESID 80 (Y): HA 3.942 3.942 4.258 -0.316 RESID 80 (Y): CA 62.760 62.760 60.376 2.384 RESID 80 (Y): CB 39.470 39.470 37.359 2.111 RESID 80 (Y): H 9.023 9.023 7.785 1.238 RESID 81 (D): N 120.497 120.497 118.911 1.586 RESID 81 (D): HA 4.217 4.217 4.385 -0.168 RESID 81 (D): CA 58.100 58.100 57.605 0.495 RESID 81 (D): CB 40.640 40.640 40.036 0.604 RESID 81 (D): H 9.089 9.089 7.576 1.513 RESID 82 (A): N 122.397 122.397 122.552 -0.155 RESID 82 (A): HA 4.187 4.187 4.140 0.047 RESID 82 (A): CA 55.830 55.830 55.146 0.684 RESID 82 (A): CB 18.920 18.920 18.388 0.532 RESID 82 (A): H 7.636 7.636 8.323 -0.687 RESID 83 (L): N 121.806 121.806 118.255 3.551 RESID 83 (L): HA 4.145 4.145 4.114 0.031 RESID 83 (L): CA 58.280 58.280 57.556 0.724 RESID 83 (L): CB 42.860 42.860 41.773 1.087 RESID 83 (L): H 7.727 7.727 7.889 -0.162 RESID 84 (V): N 123.560 123.560 121.088 2.472 RESID 84 (V): HA 3.305 3.305 3.858 -0.553 RESID 84 (V): CA 68.040 68.040 65.530 2.510 RESID 84 (V): CB 32.190 32.190 31.052 1.138 RESID 84 (V): H 8.560 8.560 8.009 0.551 RESID 85 (K): N 121.398 121.398 120.903 0.495 RESID 85 (K): HA 4.092 4.092 4.104 -0.012 RESID 85 (K): CA 60.250 60.250 59.073 1.177 RESID 85 (K): CB 32.760 32.760 32.075 0.685 RESID 85 (K): H 7.956 7.956 8.217 -0.261 RESID 86 (S): N 114.825 114.825 115.029 -0.204 RESID 86 (S): HA 4.298 4.298 4.220 0.078 RESID 86 (S): CA 62.810 62.810 62.096 0.714 RESID 86 (S): CB 63.640 63.640 62.935 0.705 RESID 86 (S): H 8.284 8.284 7.985 0.299 RESID 87 (S): N 118.845 118.845 117.158 1.687 RESID 87 (S): HA 4.269 4.269 4.322 -0.053 RESID 87 (S): CA 62.940 62.940 61.713 1.227 RESID 87 (S): CB 63.870 63.870 62.940 0.930 RESID 87 (S): H 8.421 8.421 8.476 -0.055 RESID 88 (E): N 124.809 124.809 121.636 3.173 RESID 88 (E): HA 4.052 4.052 4.054 -0.002 RESID 88 (E): CA 60.230 60.230 59.379 0.851 RESID 88 (E): CB 30.230 30.230 29.197 1.033 RESID 88 (E): H 8.376 8.376 7.899 0.477 RESID 89 (D): N 122.193 122.193 120.031 2.162 RESID 89 (D): HA 4.411 4.411 4.461 -0.050 RESID 89 (D): CA 57.910 57.910 57.206 0.704 RESID 89 (D): CB 40.580 40.580 40.942 -0.362 RESID 89 (D): H 8.734 8.734 7.759 0.975 RESID 90 (L): N 123.280 123.280 121.972 1.308 RESID 90 (L): HA 4.290 4.290 4.051 0.239 RESID 90 (L): CA 58.560 58.560 58.117 0.443 RESID 90 (L): CB 42.030 42.030 42.146 -0.116 RESID 90 (L): H 7.986 7.986 7.636 0.350 RESID 91 (L): N 120.488 120.488 118.590 1.898 RESID 91 (L): HA 3.838 3.838 3.631 0.207 RESID 91 (L): CA 59.200 59.200 58.357 0.843 RESID 91 (L): CB 41.510 41.510 41.040 0.470 RESID 91 (L): H 8.280 8.280 7.884 0.396 RESID 92 (S): N 113.817 113.817 115.228 -1.411 RESID 92 (S): HA 4.235 4.235 3.997 0.238 RESID 92 (S): CA 62.200 62.200 61.938 0.262 RESID 92 (S): CB 63.440 63.440 62.806 0.634 RESID 92 (S): H 8.219 8.219 7.960 0.259 RESID 93 (A): N 124.902 124.902 124.101 0.801 RESID 93 (A): HA 4.166 4.166 4.041 0.125 RESID 93 (A): CA 55.860 55.860 54.717 1.143 RESID 93 (A): CB 18.760 18.760 18.576 0.183 RESID 93 (A): H 7.949 7.949 7.931 0.018 RESID 94 (L): N 120.602 120.602 120.654 -0.052 RESID 94 (L): HA 4.067 4.067 3.913 0.154 RESID 94 (L): CA 58.470 58.470 58.282 0.188 RESID 94 (L): CB 42.610 42.610 41.712 0.898 RESID 94 (L): H 8.587 8.587 8.105 0.482 RESID 95 (Q): N 119.525 119.525 117.857 1.668 RESID 95 (Q): HA 4.048 4.048 3.882 0.166 RESID 95 (Q): CA 59.590 59.590 59.082 0.508 RESID 95 (Q): CB 28.840 28.840 28.073 0.767 RESID 95 (Q): H 8.561 8.561 8.537 0.024 RESID 96 (K): N 121.075 121.075 117.847 3.228 RESID 96 (K): HA 4.137 4.137 3.984 0.153 RESID 96 (K): CA 60.050 60.050 59.258 0.792 RESID 96 (K): CB 32.940 32.940 31.810 1.130 RESID 96 (K): H 8.003 8.003 7.902 0.101 RESID 97 (K): N 121.415 121.415 120.976 0.439 RESID 97 (K): HA 4.125 4.125 3.971 0.154 RESID 97 (K): CA 59.970 59.970 60.017 -0.047 RESID 97 (K): CB 33.120 33.120 32.438 0.682 RESID 97 (K): H 7.903 7.903 7.765 0.138 RESID 98 (K): N 121.081 121.081 118.807 2.274 RESID 98 (K): HA 3.982 3.982 4.050 -0.068 RESID 98 (K): CA 60.010 60.010 58.959 1.051 RESID 98 (K): CB 33.120 33.120 31.893 1.227 RESID 98 (K): H 8.202 8.202 8.188 0.014 RESID 99 (Q): N 119.576 119.576 117.481 2.095 RESID 99 (Q): HA 4.124 4.124 4.104 0.020 RESID 99 (Q): CA 59.810 59.810 58.014 1.796 RESID 99 (Q): CB 28.960 28.960 28.339 0.621 RESID 99 (Q): H 8.125 8.125 7.958 0.167 RESID 100 (Q): N 120.009 120.009 118.167 1.842 RESID 100 (Q): HA 4.121 4.121 4.206 -0.085 RESID 100 (Q): CA 59.590 59.590 58.170 1.420 RESID 100 (Q): CB 29.020 29.020 29.620 -0.600 RESID 100 (Q): H 8.341 8.341 7.504 0.837 RESID 101 (E): N 121.718 121.718 119.109 2.609 RESID 101 (E): HA 4.135 4.135 4.180 -0.045 RESID 101 (E): CA 60.430 60.430 57.326 3.104 RESID 101 (E): CB 30.140 30.140 27.995 2.145 RESID 101 (E): H 8.275 8.275 8.151 0.124 RESID 102 (E): N 121.412 121.412 120.528 0.884 RESID 102 (E): HA 4.116 4.116 4.496 -0.380 RESID 102 (E): CA 59.960 59.960 56.846 3.114 RESID 102 (E): CB 30.290 30.290 32.239 -1.949 RESID 102 (E): H 8.330 8.330 8.431 -0.101 N HA C CA CB H RESID 18 (P): ----- -0.125 ----- 1.760 0.093 ----- RESID 19 (G): ----- ----- ----- 1.044 ----- ----- RESID 20 (S): ----- -0.282 ----- 1.030 0.666 ----- RESID 21 (L): -0.015 0.054 ----- 0.186 1.137 -0.027 RESID 22 (V): 2.213 0.177 ----- -1.248 0.628 -0.289 RESID 23 (K): 3.082 0.311 ----- -0.501 0.555 0.303 RESID 24 (V): 2.499 -0.053 ----- 0.545 1.597 0.379 RESID 25 (G): 1.159 ----- ----- 0.194 ----- 0.029 RESID 26 (T): -2.963 0.301 ----- -0.439 1.147 0.353 RESID 27 (L): 2.420 0.302 ----- 0.604 1.268 0.187 RESID 28 (K): -1.435 0.077 ----- 0.314 0.718 0.080 RESID 29 (K): 0.035 0.142 ----- 0.232 0.659 -0.001 RESID 30 (R): -1.428 0.028 ----- 0.284 1.033 0.164 RESID 31 (L): -1.832 0.380 ----- -0.034 0.183 -0.297 RESID 32 (D): 0.576 0.161 ----- 0.085 -0.063 0.061 RESID 33 (K): -0.616 0.078 ----- -0.176 0.185 -0.281 RESID 34 (F): -0.298 0.035 ----- 0.691 0.744 -0.438 RESID 35 (N): 0.159 0.030 ----- 0.864 1.014 -0.472 RESID 36 (E): -0.787 0.050 ----- -0.017 0.782 0.231 RESID 37 (V): 0.854 0.073 ----- 0.383 1.483 -0.192 RESID 38 (V): -0.619 -0.002 ----- 1.488 1.591 0.029 RESID 39 (S): -2.338 -0.022 ----- 0.692 0.558 -0.708 RESID 40 (A): 0.194 0.187 ----- -0.797 1.377 -0.267 RESID 41 (L): 2.638 0.237 ----- -0.261 0.492 -0.003 RESID 42 (K): ----- 0.390 ----- 0.433 2.982 ----- RESID 43 (D): 2.616 0.047 ----- 1.181 2.258 0.750 RESID 44 (G): -4.439 ----- ----- 1.084 ----- -0.329 RESID 45 (K): -0.454 0.012 ----- 0.103 0.929 -0.333 RESID 46 (P): ----- 0.017 ----- 0.854 0.749 ----- RESID 47 (E): 0.309 0.068 ----- 0.462 0.621 -0.368 RESID 48 (V): -0.067 0.324 ----- -0.877 0.803 -0.524 RESID 49 (N): 1.254 -0.012 ----- 0.815 0.375 -0.101 RESID 50 (R): 1.687 0.040 ----- 0.430 1.153 -0.522 RESID 51 (Q): -0.639 -0.093 ----- 1.277 0.681 0.012 RESID 52 (I): 1.837 -0.253 ----- 0.928 1.481 -0.681 RESID 53 (K): 0.657 0.144 ----- -0.222 -0.020 0.352 RESID 54 (N): -0.772 0.009 ----- 0.670 0.447 0.296 RESID 55 (L): 3.927 0.125 ----- 0.840 0.525 -0.222 RESID 56 (E): 1.335 -0.318 ----- 2.124 1.387 0.339 RESID 57 (I): -1.417 0.185 ----- 0.347 1.215 0.226 RESID 58 (S): 1.885 0.196 ----- 0.451 0.520 0.391 RESID 59 (I): 4.229 0.004 ----- 1.189 1.378 -0.037 RESID 60 (D): 1.665 0.090 ----- 0.065 0.413 0.303 RESID 61 (A): 0.887 0.158 ----- 0.633 0.210 0.595 RESID 62 (L): 2.268 0.450 ----- 0.020 -0.630 0.072 RESID 63 (M): -1.149 0.135 ----- 0.835 0.678 0.465 RESID 64 (A): 2.199 0.078 ----- 1.095 0.437 0.062 RESID 65 (K): 3.779 -0.110 ----- 1.585 1.158 0.316 RESID 66 (I): 2.066 -0.148 ----- 2.627 1.966 0.035 RESID 67 (K): -1.805 -0.246 ----- 1.932 0.500 -0.214 RESID 68 (S): -1.765 -0.024 ----- 1.761 2.050 -0.133 RESID 69 (T): 2.333 0.093 ----- 1.013 1.704 0.671 RESID 70 (M): 0.457 -0.145 ----- 1.550 -1.059 -0.083 RESID 71 (M): 2.458 0.365 ----- -0.423 4.745 0.499 RESID 72 (T): -3.466 0.011 ----- -1.329 1.599 0.282 RESID 73 (R): -3.083 -0.006 ----- 0.506 0.272 0.057 RESID 74 (E): 0.685 0.050 ----- 0.956 0.891 0.099 RESID 75 (Q): 2.741 -0.039 ----- 0.555 1.104 0.180 RESID 76 (I): 0.643 -0.109 ----- 3.663 2.092 0.976 RESID 77 (Q): -1.072 -0.349 ----- 0.854 0.884 0.242 RESID 78 (K): -1.088 0.145 ----- 0.833 1.140 0.086 RESID 79 (E): 0.922 0.171 ----- 0.772 1.288 0.131 RESID 80 (Y): 4.000 -0.316 ----- 2.384 2.111 1.238 RESID 81 (D): 1.586 -0.168 ----- 0.495 0.604 1.513 RESID 82 (A): -0.155 0.047 ----- 0.684 0.532 -0.687 RESID 83 (L): 3.551 0.031 ----- 0.724 1.087 -0.162 RESID 84 (V): 2.472 -0.553 ----- 2.510 1.138 0.551 RESID 85 (K): 0.495 -0.012 ----- 1.177 0.685 -0.261 RESID 86 (S): -0.204 0.078 ----- 0.714 0.705 0.299 RESID 87 (S): 1.687 -0.053 ----- 1.227 0.930 -0.055 RESID 88 (E): 3.173 -0.002 ----- 0.851 1.033 0.477 RESID 89 (D): 2.162 -0.050 ----- 0.704 -0.362 0.975 RESID 90 (L): 1.308 0.239 ----- 0.443 -0.116 0.350 RESID 91 (L): 1.898 0.207 ----- 0.843 0.470 0.396 RESID 92 (S): -1.411 0.238 ----- 0.262 0.634 0.259 RESID 93 (A): 0.801 0.125 ----- 1.143 0.183 0.018 RESID 94 (L): -0.052 0.154 ----- 0.188 0.898 0.482 RESID 95 (Q): 1.668 0.166 ----- 0.508 0.767 0.024 RESID 96 (K): 3.228 0.153 ----- 0.792 1.130 0.101 RESID 97 (K): 0.439 0.154 ----- -0.047 0.682 0.138 RESID 98 (K): 2.274 -0.068 ----- 1.051 1.227 0.014 RESID 99 (Q): 2.095 0.020 ----- 1.796 0.621 0.167 RESID 100 (Q): 1.842 -0.085 ----- 1.420 -0.600 0.837 RESID 101 (E): 2.609 -0.045 ----- 3.104 2.145 0.124 RESID 102 (E): 0.884 -0.380 ----- 3.114 -1.949 -0.101 DATA CS_STAT_INFO N RMS: 1.983 ppm Count: 81 Average Difference: -0.747 +/- 1.848 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 90 Average Difference: -0.060 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 86 Average Difference: -0.751 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 82 Average Difference: -0.870 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 81 Average Difference: -0.111 +/- 0.411 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 111.712 -1.356 RESID 17 (G): CA 45.610 45.610 44.538 1.072 RESID 17 (G): H 8.065 8.065 8.373 -0.308 RESID 18 (P): HA 4.393 4.393 4.351 0.042 RESID 18 (P): CA 64.670 64.670 62.605 2.066 RESID 18 (P): CB 32.700 32.700 30.924 1.776 RESID 19 (G): CA 46.730 46.730 45.279 1.451 RESID 20 (S): HA 4.192 4.192 4.576 -0.384 RESID 20 (S): CA 60.960 60.960 58.424 2.536 RESID 20 (S): CB 64.250 64.250 63.658 0.592 RESID 21 (L): N 122.731 122.731 123.749 -1.018 RESID 21 (L): HA 4.120 4.120 4.062 0.058 RESID 21 (L): CA 57.720 57.720 58.079 -0.359 RESID 21 (L): CB 42.970 42.970 41.830 1.141 RESID 21 (L): H 8.052 8.052 8.215 -0.163 RESID 22 (V): N 119.948 119.948 118.673 1.275 RESID 22 (V): HA 3.753 3.753 3.710 0.043 RESID 22 (V): CA 65.350 65.350 66.042 -0.692 RESID 22 (V): CB 32.600 32.600 31.452 1.148 RESID 22 (V): H 7.676 7.676 7.971 -0.295 RESID 23 (K): N 122.400 122.400 119.720 2.680 RESID 23 (K): HA 4.187 4.187 3.992 0.195 RESID 23 (K): CA 58.830 58.830 59.023 -0.193 RESID 23 (K): CB 32.560 32.560 31.891 0.669 RESID 23 (K): H 7.830 7.830 7.413 0.417 RESID 24 (V): N 121.205 121.205 118.183 3.022 RESID 24 (V): HA 3.826 3.826 3.832 -0.006 RESID 24 (V): CA 66.860 66.860 67.048 -0.188 RESID 24 (V): CB 32.450 32.450 31.088 1.362 RESID 24 (V): H 8.194 8.194 8.204 -0.010 RESID 25 (G): N 107.900 107.900 106.932 0.968 RESID 25 (G): CA 47.660 47.660 47.587 0.073 RESID 25 (G): H 8.446 8.446 8.499 -0.053 RESID 26 (T): N 116.800 116.800 119.086 -2.286 RESID 26 (T): HA 4.109 4.109 4.001 0.108 RESID 26 (T): CA 66.300 66.300 66.244 0.056 RESID 26 (T): CB 69.690 69.690 68.405 1.285 RESID 26 (T): H 7.992 7.992 7.908 0.084 RESID 27 (L): N 123.983 123.983 123.113 0.870 RESID 27 (L): HA 4.127 4.127 4.062 0.065 RESID 27 (L): CA 58.470 58.470 58.080 0.390 RESID 27 (L): CB 42.810 42.810 41.679 1.131 RESID 27 (L): H 7.934 7.934 7.921 0.013 RESID 28 (K): N 117.513 117.513 118.925 -1.412 RESID 28 (K): HA 3.903 3.903 3.879 0.024 RESID 28 (K): CA 60.150 60.150 59.607 0.543 RESID 28 (K): CB 32.730 32.730 32.020 0.710 RESID 28 (K): H 7.824 7.824 7.819 0.005 RESID 29 (K): N 119.275 119.275 118.566 0.709 RESID 29 (K): HA 4.151 4.151 4.038 0.113 RESID 29 (K): CA 59.460 59.460 59.271 0.189 RESID 29 (K): CB 32.750 32.750 32.049 0.701 RESID 29 (K): H 7.685 7.685 7.694 -0.009 RESID 30 (R): N 119.090 119.090 120.035 -0.945 RESID 30 (R): HA 4.060 4.060 3.795 0.265 RESID 30 (R): CA 59.030 59.030 59.105 -0.076 RESID 30 (R): CB 30.510 30.510 29.723 0.787 RESID 30 (R): H 7.709 7.709 7.340 0.369 RESID 31 (L): N 118.473 118.473 120.560 -2.087 RESID 31 (L): HA 3.977 3.977 4.260 -0.283 RESID 31 (L): CA 58.080 58.080 59.071 -0.991 RESID 31 (L): CB 41.320 41.320 41.984 -0.664 RESID 31 (L): H 7.595 7.595 8.228 -0.633 RESID 32 (D): N 120.020 120.020 119.188 0.832 RESID 32 (D): HA 4.439 4.439 4.277 0.162 RESID 32 (D): CA 57.980 57.980 58.070 -0.090 RESID 32 (D): CB 40.880 40.880 40.835 0.045 RESID 32 (D): H 7.858 7.858 7.763 0.095 RESID 33 (K): N 119.708 119.708 120.065 -0.357 RESID 33 (K): HA 4.198 4.198 3.966 0.232 RESID 33 (K): CA 58.470 58.470 58.850 -0.380 RESID 33 (K): CB 32.190 32.190 31.502 0.688 RESID 33 (K): H 7.564 7.564 7.659 -0.095 RESID 34 (F): N 118.256 118.256 119.042 -0.786 RESID 34 (F): HA 4.251 4.251 4.242 0.009 RESID 34 (F): CA 60.710 60.710 60.332 0.378 RESID 34 (F): CB 38.750 38.750 38.029 0.721 RESID 34 (F): H 7.884 7.884 7.642 0.242 RESID 35 (N): N 117.779 117.779 118.131 -0.352 RESID 35 (N): HA 4.460 4.460 4.436 0.024 RESID 35 (N): CA 57.350 57.350 56.900 0.450 RESID 35 (N): CB 39.000 39.000 38.148 0.852 RESID 35 (N): H 8.054 8.054 8.034 0.020 RESID 36 (E): N 120.312 120.312 120.902 -0.590 RESID 36 (E): HA 4.106 4.106 4.057 0.049 RESID 36 (E): CA 59.770 59.770 59.900 -0.130 RESID 36 (E): CB 30.510 30.510 29.826 0.684 RESID 36 (E): H 7.983 7.983 7.733 0.250 RESID 37 (V): N 119.756 119.756 119.568 0.188 RESID 37 (V): HA 3.842 3.842 3.724 0.118 RESID 37 (V): CA 66.110 66.110 66.366 -0.256 RESID 37 (V): CB 32.680 32.680 31.730 0.950 RESID 37 (V): H 7.670 7.670 7.792 -0.122 RESID 38 (V): N 118.300 118.300 118.275 0.025 RESID 38 (V): HA 3.677 3.677 3.667 0.010 RESID 38 (V): CA 66.550 66.550 65.955 0.595 RESID 38 (V): CB 32.480 32.480 31.213 1.267 RESID 38 (V): H 8.159 8.159 8.027 0.132 RESID 39 (S): N 113.952 113.952 117.042 -3.090 RESID 39 (S): HA 4.170 4.170 4.137 0.033 RESID 39 (S): CA 61.880 61.880 61.702 0.179 RESID 39 (S): CB 63.740 63.740 62.954 0.786 RESID 39 (S): H 7.773 7.773 8.498 -0.725 RESID 40 (A): N 122.572 122.572 123.150 -0.578 RESID 40 (A): HA 4.425 4.425 4.156 0.269 RESID 40 (A): CA 52.880 52.880 54.383 -1.503 RESID 40 (A): CB 20.450 20.450 18.422 2.028 RESID 40 (A): H 7.436 7.436 7.772 -0.336 RESID 41 (L): N 120.677 120.677 115.419 5.258 RESID 41 (L): HA 4.381 4.381 4.129 0.252 RESID 41 (L): CA 55.860 55.860 55.523 0.337 RESID 41 (L): CB 43.190 43.190 42.450 0.740 RESID 41 (L): H 7.499 7.499 7.594 -0.095 RESID 42 (K): HA 4.285 4.285 4.056 0.229 RESID 42 (K): CA 58.250 58.250 57.356 0.894 RESID 42 (K): CB 33.870 33.870 30.661 3.209 RESID 43 (D): N 120.989 120.989 118.920 2.069 RESID 43 (D): HA 4.801 4.801 4.756 0.045 RESID 43 (D): CA 54.560 54.560 53.316 1.244 RESID 43 (D): CB 43.440 43.440 43.575 -0.135 RESID 43 (D): H 8.513 8.513 7.793 0.720 RESID 44 (G): N 108.379 108.379 110.369 -1.990 RESID 44 (G): CA 46.540 46.540 46.026 0.514 RESID 44 (G): H 8.425 8.425 8.551 -0.126 RESID 45 (K): N 119.932 119.932 120.143 -0.211 RESID 45 (K): HA 4.079 4.079 4.129 -0.050 RESID 45 (K): CA 60.520 60.520 59.925 0.595 RESID 45 (K): CB 31.070 31.070 30.296 0.774 RESID 45 (K): H 8.269 8.269 8.483 -0.214 RESID 46 (P): HA 4.308 4.308 4.300 0.008 RESID 46 (P): CA 67.040 67.040 66.152 0.888 RESID 46 (P): CB 31.820 31.820 31.249 0.571 RESID 47 (E): N 118.526 118.526 118.355 0.171 RESID 47 (E): HA 4.133 4.133 4.051 0.082 RESID 47 (E): CA 60.170 60.170 59.737 0.433 RESID 47 (E): CB 29.910 29.910 29.335 0.575 RESID 47 (E): H 8.189 8.189 8.480 -0.291 RESID 48 (V): N 120.183 120.183 119.718 0.465 RESID 48 (V): HA 3.912 3.912 3.610 0.302 RESID 48 (V): CA 66.300 66.300 66.412 -0.112 RESID 48 (V): CB 32.360 32.360 31.220 1.140 RESID 48 (V): H 7.744 7.744 8.132 -0.388 RESID 49 (N): N 119.700 119.700 118.495 1.205 RESID 49 (N): HA 4.450 4.450 4.499 -0.049 RESID 49 (N): CA 57.050 57.050 56.003 1.047 RESID 49 (N): CB 38.650 38.650 38.303 0.347 RESID 49 (N): H 8.582 8.582 8.641 -0.059 RESID 50 (R): N 121.009 121.009 119.547 1.462 RESID 50 (R): HA 4.137 4.137 4.089 0.048 RESID 50 (R): CA 59.770 59.770 59.348 0.422 RESID 50 (R): CB 30.770 30.770 29.536 1.234 RESID 50 (R): H 7.848 7.848 8.383 -0.535 RESID 51 (Q): N 119.394 119.394 120.025 -0.631 RESID 51 (Q): HA 4.063 4.063 4.127 -0.064 RESID 51 (Q): CA 60.010 60.010 58.691 1.319 RESID 51 (Q): CB 29.770 29.770 29.056 0.714 RESID 51 (Q): H 7.685 7.685 7.711 -0.026 RESID 52 (I): N 122.006 122.006 119.747 2.259 RESID 52 (I): HA 3.454 3.454 3.661 -0.207 RESID 52 (I): CA 66.300 66.300 65.101 1.199 RESID 52 (I): CB 38.900 38.900 37.528 1.372 RESID 52 (I): H 8.293 8.293 8.837 -0.544 RESID 53 (K): N 121.163 121.163 121.057 0.106 RESID 53 (K): HA 4.171 4.171 3.992 0.179 RESID 53 (K): CA 59.050 59.050 59.868 -0.818 RESID 53 (K): CB 31.930 31.930 32.312 -0.382 RESID 53 (K): H 8.169 8.169 7.879 0.290 RESID 54 (N): N 117.219 117.219 118.280 -1.061 RESID 54 (N): HA 4.483 4.483 4.413 0.070 RESID 54 (N): CA 56.610 56.610 56.016 0.595 RESID 54 (N): CB 38.440 38.440 38.048 0.392 RESID 54 (N): H 8.171 8.171 7.858 0.313 RESID 55 (L): N 123.907 123.907 120.066 3.841 RESID 55 (L): HA 4.205 4.205 4.158 0.047 RESID 55 (L): CA 58.840 58.840 57.609 1.231 RESID 55 (L): CB 42.070 42.070 41.786 0.284 RESID 55 (L): H 7.702 7.702 7.877 -0.175 RESID 56 (E): N 121.779 121.779 120.098 1.681 RESID 56 (E): HA 3.702 3.702 4.014 -0.312 RESID 56 (E): CA 61.450 61.450 59.411 2.039 RESID 56 (E): CB 30.330 30.330 29.082 1.248 RESID 56 (E): H 8.442 8.442 8.122 0.320 RESID 57 (I): N 119.133 119.133 120.583 -1.450 RESID 57 (I): HA 3.883 3.883 3.706 0.177 RESID 57 (I): CA 65.550 65.550 65.083 0.467 RESID 57 (I): CB 38.950 38.950 37.751 1.199 RESID 57 (I): H 8.531 8.531 8.085 0.446 RESID 58 (S): N 118.622 118.622 116.760 1.862 RESID 58 (S): HA 4.322 4.322 4.126 0.196 RESID 58 (S): CA 62.940 62.940 62.074 0.866 RESID 58 (S): CB 63.500 63.500 62.579 0.921 RESID 58 (S): H 8.027 8.027 7.732 0.295 RESID 59 (I): N 126.416 126.416 122.762 3.654 RESID 59 (I): HA 3.628 3.628 3.633 -0.005 RESID 59 (I): CA 66.910 66.910 65.674 1.236 RESID 59 (I): CB 39.160 39.160 37.701 1.459 RESID 59 (I): H 8.543 8.543 8.408 0.135 RESID 60 (D): N 121.563 121.563 119.872 1.691 RESID 60 (D): HA 4.407 4.407 4.318 0.089 RESID 60 (D): CA 58.280 58.280 58.057 0.223 RESID 60 (D): CB 40.760 40.760 40.388 0.372 RESID 60 (D): H 8.406 8.406 8.027 0.379 RESID 61 (A): N 123.500 123.500 122.460 1.040 RESID 61 (A): HA 4.202 4.202 4.052 0.150 RESID 61 (A): CA 55.710 55.710 55.109 0.601 RESID 61 (A): CB 18.660 18.660 18.477 0.182 RESID 61 (A): H 8.538 8.538 8.059 0.479 RESID 62 (L): N 121.942 121.942 119.281 2.661 RESID 62 (L): HA 4.294 4.294 3.842 0.452 RESID 62 (L): CA 58.660 58.660 58.642 0.018 RESID 62 (L): CB 41.140 41.140 41.750 -0.610 RESID 62 (L): H 7.801 7.801 7.718 0.083 RESID 63 (M): N 118.068 118.068 117.485 0.583 RESID 63 (M): HA 3.945 3.945 3.937 0.008 RESID 63 (M): CA 60.330 60.330 58.373 1.957 RESID 63 (M): CB 33.110 33.110 31.067 2.043 RESID 63 (M): H 8.261 8.261 7.782 0.479 RESID 64 (A): N 120.428 120.428 119.237 1.191 RESID 64 (A): HA 4.101 4.101 4.038 0.063 RESID 64 (A): CA 55.770 55.770 55.026 0.744 RESID 64 (A): CB 18.770 18.770 17.964 0.806 RESID 64 (A): H 8.045 8.045 8.008 0.037 RESID 65 (K): N 121.947 121.947 118.387 3.560 RESID 65 (K): HA 4.039 4.039 4.321 -0.282 RESID 65 (K): CA 60.520 60.520 58.634 1.886 RESID 65 (K): CB 33.680 33.680 33.023 0.657 RESID 65 (K): H 8.063 8.063 7.814 0.249 RESID 66 (I): N 121.189 121.189 119.010 2.179 RESID 66 (I): HA 3.750 3.750 3.954 -0.204 RESID 66 (I): CA 65.740 65.740 62.818 2.922 RESID 66 (I): CB 39.120 39.120 37.383 1.737 RESID 66 (I): H 8.437 8.437 8.339 0.098 RESID 67 (K): N 117.119 117.119 118.569 -1.450 RESID 67 (K): HA 4.136 4.136 4.345 -0.209 RESID 67 (K): CA 59.210 59.210 57.804 1.406 RESID 67 (K): CB 33.680 33.680 33.048 0.632 RESID 67 (K): H 7.622 7.622 7.958 -0.336 RESID 68 (S): N 111.824 111.824 114.666 -2.842 RESID 68 (S): HA 4.602 4.602 4.525 0.077 RESID 68 (S): CA 59.960 59.960 58.529 1.431 RESID 68 (S): CB 65.750 65.750 62.940 2.810 RESID 68 (S): H 7.750 7.750 7.761 -0.011 RESID 69 (T): N 115.916 115.916 111.585 4.331 RESID 69 (T): HA 4.596 4.596 4.314 0.282 RESID 69 (T): CA 62.460 62.460 61.728 0.732 RESID 69 (T): CB 71.650 71.650 69.586 2.064 RESID 69 (T): H 7.972 7.972 7.180 0.792 RESID 70 (M): N 121.343 121.343 122.711 -1.368 RESID 70 (M): HA 4.551 4.551 4.369 0.182 RESID 70 (M): CA 56.050 56.050 54.955 1.095 RESID 70 (M): CB 32.500 32.500 31.240 1.260 RESID 70 (M): H 8.306 8.306 8.692 -0.386 RESID 71 (M): N 123.196 123.196 122.509 0.687 RESID 71 (M): HA 4.706 4.706 4.361 0.345 RESID 71 (M): CA 55.860 55.860 55.087 0.773 RESID 71 (M): CB 37.620 37.620 32.432 5.188 RESID 71 (M): H 8.114 8.114 7.926 0.188 RESID 72 (T): N 113.158 113.158 120.007 -6.849 RESID 72 (T): HA 4.483 4.483 4.387 0.096 RESID 72 (T): CA 61.080 61.080 62.659 -1.579 RESID 72 (T): CB 71.670 71.670 69.480 2.190 RESID 72 (T): H 8.486 8.486 8.338 0.148 RESID 73 (R): N 121.911 121.911 127.176 -5.265 RESID 73 (R): HA 3.909 3.909 3.936 -0.027 RESID 73 (R): CA 60.520 60.520 59.293 1.227 RESID 73 (R): CB 30.330 30.330 29.525 0.805 RESID 73 (R): H 8.961 8.961 8.784 0.177 RESID 74 (E): N 118.955 118.955 119.627 -0.672 RESID 74 (E): HA 4.032 4.032 4.041 -0.009 RESID 74 (E): CA 60.890 60.890 59.892 0.999 RESID 74 (E): CB 29.960 29.960 29.072 0.888 RESID 74 (E): H 8.833 8.833 8.719 0.114 RESID 75 (Q): N 121.077 121.077 118.691 2.386 RESID 75 (Q): HA 3.990 3.990 4.127 -0.137 RESID 75 (Q): CA 59.400 59.400 58.522 0.878 RESID 75 (Q): CB 29.390 29.390 28.371 1.019 RESID 75 (Q): H 7.801 7.801 7.611 0.190 RESID 76 (I): N 120.016 120.016 120.070 -0.054 RESID 76 (I): HA 3.429 3.429 3.854 -0.425 RESID 76 (I): CA 66.860 66.860 63.972 2.888 RESID 76 (I): CB 38.710 38.710 36.790 1.920 RESID 76 (I): H 8.250 8.250 7.660 0.590 RESID 77 (Q): N 119.153 119.153 119.755 -0.602 RESID 77 (Q): HA 3.767 3.767 4.014 -0.247 RESID 77 (Q): CA 59.770 59.770 59.199 0.571 RESID 77 (Q): CB 29.080 29.080 28.365 0.715 RESID 77 (Q): H 8.295 8.295 7.939 0.356 RESID 78 (K): N 118.200 118.200 120.744 -2.544 RESID 78 (K): HA 4.154 4.154 4.397 -0.243 RESID 78 (K): CA 60.150 60.150 58.946 1.204 RESID 78 (K): CB 33.310 33.310 32.310 1.000 RESID 78 (K): H 7.839 7.839 7.861 -0.022 RESID 79 (E): N 120.133 120.133 119.869 0.264 RESID 79 (E): HA 4.142 4.142 4.000 0.142 RESID 79 (E): CA 60.330 60.330 59.457 0.873 RESID 79 (E): CB 30.610 30.610 29.713 0.897 RESID 79 (E): H 7.899 7.899 8.132 -0.233 RESID 80 (Y): N 122.505 122.505 119.730 2.775 RESID 80 (Y): HA 3.942 3.942 4.196 -0.254 RESID 80 (Y): CA 62.760 62.760 61.598 1.162 RESID 80 (Y): CB 39.470 39.470 38.498 0.972 RESID 80 (Y): H 9.023 9.023 7.949 1.074 RESID 81 (D): N 120.497 120.497 119.823 0.674 RESID 81 (D): HA 4.217 4.217 4.356 -0.139 RESID 81 (D): CA 58.100 58.100 57.141 0.959 RESID 81 (D): CB 40.640 40.640 40.200 0.440 RESID 81 (D): H 9.089 9.089 7.977 1.112 RESID 82 (A): N 122.397 122.397 122.602 -0.205 RESID 82 (A): HA 4.187 4.187 4.090 0.097 RESID 82 (A): CA 55.830 55.830 55.022 0.808 RESID 82 (A): CB 18.920 18.920 18.392 0.528 RESID 82 (A): H 7.636 7.636 8.262 -0.626 RESID 83 (L): N 121.806 121.806 118.276 3.530 RESID 83 (L): HA 4.145 4.145 3.986 0.159 RESID 83 (L): CA 58.280 58.280 57.741 0.539 RESID 83 (L): CB 42.860 42.860 41.861 0.999 RESID 83 (L): H 7.727 7.727 7.594 0.133 RESID 84 (V): N 123.560 123.560 120.184 3.376 RESID 84 (V): HA 3.305 3.305 3.571 -0.266 RESID 84 (V): CA 68.040 68.040 66.056 1.984 RESID 84 (V): CB 32.190 32.190 30.733 1.457 RESID 84 (V): H 8.560 8.560 7.707 0.853 RESID 85 (K): N 121.398 121.398 120.875 0.523 RESID 85 (K): HA 4.092 4.092 4.052 0.040 RESID 85 (K): CA 60.250 60.250 59.536 0.714 RESID 85 (K): CB 32.760 32.760 32.061 0.699 RESID 85 (K): H 7.956 7.956 8.191 -0.235 RESID 86 (S): N 114.825 114.825 115.183 -0.358 RESID 86 (S): HA 4.298 4.298 4.169 0.129 RESID 86 (S): CA 62.810 62.810 61.771 1.039 RESID 86 (S): CB 63.640 63.640 62.779 0.861 RESID 86 (S): H 8.284 8.284 7.878 0.406 RESID 87 (S): N 118.845 118.845 117.296 1.549 RESID 87 (S): HA 4.269 4.269 4.008 0.261 RESID 87 (S): CA 62.940 62.940 61.546 1.394 RESID 87 (S): CB 63.870 63.870 63.008 0.862 RESID 87 (S): H 8.421 8.421 8.288 0.133 RESID 88 (E): N 124.809 124.809 120.965 3.844 RESID 88 (E): HA 4.052 4.052 3.859 0.193 RESID 88 (E): CA 60.230 60.230 59.615 0.615 RESID 88 (E): CB 30.230 30.230 29.448 0.782 RESID 88 (E): H 8.376 8.376 7.911 0.465 RESID 89 (D): N 122.193 122.193 118.727 3.466 RESID 89 (D): HA 4.411 4.411 4.441 -0.030 RESID 89 (D): CA 57.910 57.910 57.188 0.722 RESID 89 (D): CB 40.580 40.580 40.908 -0.328 RESID 89 (D): H 8.734 8.734 7.841 0.893 RESID 90 (L): N 123.280 123.280 122.369 0.911 RESID 90 (L): HA 4.290 4.290 3.967 0.323 RESID 90 (L): CA 58.560 58.560 57.971 0.589 RESID 90 (L): CB 42.030 42.030 41.874 0.156 RESID 90 (L): H 7.986 7.986 7.334 0.652 RESID 91 (L): N 120.488 120.488 118.341 2.147 RESID 91 (L): HA 3.838 3.838 3.692 0.146 RESID 91 (L): CA 59.200 59.200 58.326 0.874 RESID 91 (L): CB 41.510 41.510 40.841 0.669 RESID 91 (L): H 8.280 8.280 8.272 0.008 RESID 92 (S): N 113.817 113.817 115.468 -1.651 RESID 92 (S): HA 4.235 4.235 4.236 -0.001 RESID 92 (S): CA 62.200 62.200 61.581 0.619 RESID 92 (S): CB 63.440 63.440 62.590 0.850 RESID 92 (S): H 8.219 8.219 7.987 0.232 RESID 93 (A): N 124.902 124.902 124.929 -0.027 RESID 93 (A): HA 4.166 4.166 4.061 0.105 RESID 93 (A): CA 55.860 55.860 54.770 1.090 RESID 93 (A): CB 18.760 18.760 18.212 0.548 RESID 93 (A): H 7.949 7.949 7.642 0.307 RESID 94 (L): N 120.602 120.602 119.388 1.214 RESID 94 (L): HA 4.067 4.067 3.790 0.277 RESID 94 (L): CA 58.470 58.470 58.047 0.423 RESID 94 (L): CB 42.610 42.610 41.821 0.789 RESID 94 (L): H 8.587 8.587 8.107 0.480 RESID 95 (Q): N 119.525 119.525 118.297 1.228 RESID 95 (Q): HA 4.048 4.048 3.942 0.106 RESID 95 (Q): CA 59.590 59.590 59.478 0.112 RESID 95 (Q): CB 28.840 28.840 28.289 0.551 RESID 95 (Q): H 8.561 8.561 8.567 -0.006 RESID 96 (K): N 121.075 121.075 118.328 2.747 RESID 96 (K): HA 4.137 4.137 4.057 0.080 RESID 96 (K): CA 60.050 60.050 59.272 0.778 RESID 96 (K): CB 32.940 32.940 32.080 0.860 RESID 96 (K): H 8.003 8.003 7.778 0.225 RESID 97 (K): N 121.415 121.415 119.927 1.488 RESID 97 (K): HA 4.125 4.125 4.045 0.080 RESID 97 (K): CA 59.970 59.970 59.766 0.204 RESID 97 (K): CB 33.120 33.120 32.336 0.784 RESID 97 (K): H 7.903 7.903 7.392 0.511 RESID 98 (K): N 121.081 121.081 117.732 3.349 RESID 98 (K): HA 3.982 3.982 4.040 -0.058 RESID 98 (K): CA 60.010 60.010 59.008 1.002 RESID 98 (K): CB 33.120 33.120 31.780 1.340 RESID 98 (K): H 8.202 8.202 8.049 0.153 RESID 99 (Q): N 119.576 119.576 118.139 1.437 RESID 99 (Q): HA 4.124 4.124 4.068 0.056 RESID 99 (Q): CA 59.810 59.810 58.096 1.714 RESID 99 (Q): CB 28.960 28.960 28.930 0.030 RESID 99 (Q): H 8.125 8.125 8.025 0.100 RESID 100 (Q): N 120.009 120.009 116.523 3.486 RESID 100 (Q): HA 4.121 4.121 4.218 -0.097 RESID 100 (Q): CA 59.590 59.590 57.352 2.238 RESID 100 (Q): CB 29.020 29.020 29.439 -0.419 RESID 100 (Q): H 8.341 8.341 7.655 0.686 RESID 101 (E): N 121.718 121.718 119.507 2.211 RESID 101 (E): HA 4.135 4.135 4.174 -0.039 RESID 101 (E): CA 60.430 60.430 56.389 4.041 RESID 101 (E): CB 30.140 30.140 30.695 -0.555 RESID 101 (E): H 8.275 8.275 8.098 0.177 RESID 102 (E): N 121.412 121.412 119.325 2.087 RESID 102 (E): HA 4.116 4.116 4.245 -0.129 RESID 102 (E): CA 59.960 59.960 56.932 3.028 RESID 102 (E): CB 30.290 30.290 29.622 0.668 RESID 102 (E): H 8.330 8.330 8.523 -0.193 N HA C CA CB H RESID 18 (P): ----- 0.042 ----- 2.066 1.776 ----- RESID 19 (G): ----- ----- ----- 1.451 ----- ----- RESID 20 (S): ----- -0.384 ----- 2.536 0.592 ----- RESID 21 (L): -1.018 0.058 ----- -0.359 1.141 -0.163 RESID 22 (V): 1.275 0.043 ----- -0.692 1.148 -0.295 RESID 23 (K): 2.680 0.195 ----- -0.193 0.669 0.417 RESID 24 (V): 3.022 -0.006 ----- -0.188 1.362 -0.010 RESID 25 (G): 0.968 ----- ----- 0.073 ----- -0.053 RESID 26 (T): -2.286 0.108 ----- 0.056 1.285 0.084 RESID 27 (L): 0.870 0.065 ----- 0.390 1.131 0.013 RESID 28 (K): -1.412 0.024 ----- 0.543 0.710 0.005 RESID 29 (K): 0.709 0.113 ----- 0.189 0.701 -0.009 RESID 30 (R): -0.945 0.265 ----- -0.076 0.787 0.369 RESID 31 (L): -2.087 -0.283 ----- -0.991 -0.664 -0.633 RESID 32 (D): 0.832 0.162 ----- -0.090 0.045 0.095 RESID 33 (K): -0.357 0.232 ----- -0.380 0.688 -0.095 RESID 34 (F): -0.786 0.009 ----- 0.378 0.721 0.242 RESID 35 (N): -0.352 0.024 ----- 0.450 0.852 0.020 RESID 36 (E): -0.590 0.049 ----- -0.130 0.684 0.250 RESID 37 (V): 0.188 0.118 ----- -0.256 0.950 -0.122 RESID 38 (V): 0.025 0.010 ----- 0.595 1.267 0.132 RESID 39 (S): -3.090 0.033 ----- 0.179 0.786 -0.725 RESID 40 (A): -0.578 0.269 ----- -1.503 2.028 -0.336 RESID 41 (L): 5.258 0.252 ----- 0.337 0.740 -0.095 RESID 42 (K): ----- 0.229 ----- 0.894 3.209 ----- RESID 43 (D): 2.069 0.045 ----- 1.244 -0.135 0.720 RESID 44 (G): -1.990 ----- ----- 0.514 ----- -0.126 RESID 45 (K): -0.211 -0.050 ----- 0.595 0.774 -0.214 RESID 46 (P): ----- 0.008 ----- 0.888 0.571 ----- RESID 47 (E): 0.171 0.082 ----- 0.433 0.575 -0.291 RESID 48 (V): 0.465 0.302 ----- -0.112 1.140 -0.388 RESID 49 (N): 1.205 -0.049 ----- 1.047 0.347 -0.059 RESID 50 (R): 1.462 0.048 ----- 0.422 1.234 -0.535 RESID 51 (Q): -0.631 -0.064 ----- 1.319 0.714 -0.026 RESID 52 (I): 2.259 -0.207 ----- 1.199 1.372 -0.544 RESID 53 (K): 0.106 0.179 ----- -0.818 -0.382 0.290 RESID 54 (N): -1.061 0.070 ----- 0.595 0.392 0.313 RESID 55 (L): 3.841 0.047 ----- 1.231 0.284 -0.175 RESID 56 (E): 1.681 -0.312 ----- 2.039 1.248 0.320 RESID 57 (I): -1.450 0.177 ----- 0.467 1.199 0.446 RESID 58 (S): 1.862 0.196 ----- 0.866 0.921 0.295 RESID 59 (I): 3.654 -0.005 ----- 1.236 1.459 0.135 RESID 60 (D): 1.691 0.089 ----- 0.223 0.372 0.379 RESID 61 (A): 1.040 0.150 ----- 0.601 0.182 0.479 RESID 62 (L): 2.661 0.452 ----- 0.018 -0.610 0.083 RESID 63 (M): 0.583 0.008 ----- 1.957 2.043 0.479 RESID 64 (A): 1.191 0.063 ----- 0.744 0.806 0.037 RESID 65 (K): 3.560 -0.282 ----- 1.886 0.657 0.249 RESID 66 (I): 2.179 -0.204 ----- 2.922 1.737 0.098 RESID 67 (K): -1.450 -0.209 ----- 1.406 0.632 -0.336 RESID 68 (S): -2.842 0.077 ----- 1.431 2.810 -0.011 RESID 69 (T): 4.331 0.282 ----- 0.732 2.064 0.792 RESID 70 (M): -1.368 0.182 ----- 1.095 1.260 -0.386 RESID 71 (M): 0.687 0.345 ----- 0.773 5.188 0.188 RESID 72 (T): -6.849 0.096 ----- -1.579 2.190 0.148 RESID 73 (R): -5.265 -0.027 ----- 1.227 0.805 0.177 RESID 74 (E): -0.672 -0.009 ----- 0.999 0.888 0.114 RESID 75 (Q): 2.386 -0.137 ----- 0.878 1.019 0.190 RESID 76 (I): -0.054 -0.425 ----- 2.888 1.920 0.590 RESID 77 (Q): -0.602 -0.247 ----- 0.571 0.715 0.356 RESID 78 (K): -2.544 -0.243 ----- 1.204 1.000 -0.022 RESID 79 (E): 0.264 0.142 ----- 0.873 0.897 -0.233 RESID 80 (Y): 2.775 -0.254 ----- 1.162 0.972 1.074 RESID 81 (D): 0.674 -0.139 ----- 0.959 0.440 1.112 RESID 82 (A): -0.205 0.097 ----- 0.808 0.528 -0.626 RESID 83 (L): 3.530 0.159 ----- 0.539 0.999 0.133 RESID 84 (V): 3.376 -0.266 ----- 1.984 1.457 0.853 RESID 85 (K): 0.523 0.040 ----- 0.714 0.699 -0.235 RESID 86 (S): -0.358 0.129 ----- 1.039 0.861 0.406 RESID 87 (S): 1.549 0.261 ----- 1.394 0.862 0.133 RESID 88 (E): 3.844 0.193 ----- 0.615 0.782 0.465 RESID 89 (D): 3.466 -0.030 ----- 0.722 -0.328 0.893 RESID 90 (L): 0.911 0.323 ----- 0.589 0.156 0.652 RESID 91 (L): 2.147 0.146 ----- 0.874 0.669 0.008 RESID 92 (S): -1.651 -0.001 ----- 0.619 0.850 0.232 RESID 93 (A): -0.027 0.105 ----- 1.090 0.548 0.307 RESID 94 (L): 1.214 0.277 ----- 0.423 0.789 0.480 RESID 95 (Q): 1.228 0.106 ----- 0.112 0.551 -0.006 RESID 96 (K): 2.747 0.080 ----- 0.778 0.860 0.225 RESID 97 (K): 1.488 0.080 ----- 0.204 0.784 0.511 RESID 98 (K): 3.349 -0.058 ----- 1.002 1.340 0.153 RESID 99 (Q): 1.437 0.056 ----- 1.714 0.030 0.100 RESID 100 (Q): 3.486 -0.097 ----- 2.238 -0.419 0.686 RESID 101 (E): 2.211 -0.039 ----- 4.041 -0.555 0.177 RESID 102 (E): 2.087 -0.129 ----- 3.028 0.668 -0.193 DATA CS_STAT_INFO N RMS: 2.213 ppm Count: 81 Average Difference: -0.656 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 90 Average Difference: -0.049 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 86 Average Difference: -0.779 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 82 Average Difference: -0.908 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 81 Average Difference: -0.122 +/- 0.375 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 108.578 1.778 RESID 17 (G): CA 45.610 45.610 45.599 0.011 RESID 17 (G): H 8.065 8.065 7.824 0.241 RESID 18 (P): HA 4.393 4.393 4.660 -0.267 RESID 18 (P): CA 64.670 64.670 62.194 2.476 RESID 18 (P): CB 32.700 32.700 30.088 2.612 RESID 19 (G): CA 46.730 46.730 46.169 0.561 RESID 20 (S): HA 4.192 4.192 4.129 0.063 RESID 20 (S): CA 60.960 60.960 61.088 -0.128 RESID 20 (S): CB 64.250 64.250 62.238 2.012 RESID 21 (L): N 122.731 122.731 121.856 0.875 RESID 21 (L): HA 4.120 4.120 3.981 0.139 RESID 21 (L): CA 57.720 57.720 57.413 0.307 RESID 21 (L): CB 42.970 42.970 41.559 1.411 RESID 21 (L): H 8.052 8.052 7.564 0.488 RESID 22 (V): N 119.948 119.948 119.749 0.199 RESID 22 (V): HA 3.753 3.753 3.544 0.209 RESID 22 (V): CA 65.350 65.350 67.012 -1.662 RESID 22 (V): CB 32.600 32.600 31.232 1.368 RESID 22 (V): H 7.676 7.676 7.828 -0.152 RESID 23 (K): N 122.400 122.400 119.998 2.402 RESID 23 (K): HA 4.187 4.187 4.077 0.110 RESID 23 (K): CA 58.830 58.830 59.020 -0.190 RESID 23 (K): CB 32.560 32.560 31.892 0.668 RESID 23 (K): H 7.830 7.830 7.541 0.289 RESID 24 (V): N 121.205 121.205 118.108 3.097 RESID 24 (V): HA 3.826 3.826 3.728 0.098 RESID 24 (V): CA 66.860 66.860 66.990 -0.130 RESID 24 (V): CB 32.450 32.450 31.573 0.877 RESID 24 (V): H 8.194 8.194 7.673 0.521 RESID 25 (G): N 107.900 107.900 106.432 1.468 RESID 25 (G): CA 47.660 47.660 47.547 0.113 RESID 25 (G): H 8.446 8.446 8.394 0.052 RESID 26 (T): N 116.800 116.800 119.497 -2.697 RESID 26 (T): HA 4.109 4.109 3.929 0.180 RESID 26 (T): CA 66.300 66.300 66.692 -0.392 RESID 26 (T): CB 69.690 69.690 68.290 1.400 RESID 26 (T): H 7.992 7.992 8.230 -0.238 RESID 27 (L): N 123.983 123.983 122.183 1.800 RESID 27 (L): HA 4.127 4.127 3.946 0.181 RESID 27 (L): CA 58.470 58.470 58.070 0.400 RESID 27 (L): CB 42.810 42.810 41.568 1.242 RESID 27 (L): H 7.934 7.934 8.058 -0.124 RESID 28 (K): N 117.513 117.513 119.151 -1.638 RESID 28 (K): HA 3.903 3.903 3.920 -0.017 RESID 28 (K): CA 60.150 60.150 59.752 0.398 RESID 28 (K): CB 32.730 32.730 31.911 0.819 RESID 28 (K): H 7.824 7.824 7.779 0.045 RESID 29 (K): N 119.275 119.275 119.277 -0.002 RESID 29 (K): HA 4.151 4.151 4.005 0.146 RESID 29 (K): CA 59.460 59.460 59.369 0.091 RESID 29 (K): CB 32.750 32.750 32.224 0.526 RESID 29 (K): H 7.685 7.685 7.709 -0.024 RESID 30 (R): N 119.090 119.090 120.024 -0.934 RESID 30 (R): HA 4.060 4.060 3.720 0.340 RESID 30 (R): CA 59.030 59.030 58.711 0.319 RESID 30 (R): CB 30.510 30.510 29.774 0.736 RESID 30 (R): H 7.709 7.709 7.586 0.123 RESID 31 (L): N 118.473 118.473 120.935 -2.462 RESID 31 (L): HA 3.977 3.977 4.190 -0.213 RESID 31 (L): CA 58.080 58.080 58.181 -0.101 RESID 31 (L): CB 41.320 41.320 40.906 0.414 RESID 31 (L): H 7.595 7.595 8.445 -0.850 RESID 32 (D): N 120.020 120.020 118.430 1.590 RESID 32 (D): HA 4.439 4.439 4.233 0.206 RESID 32 (D): CA 57.980 57.980 57.747 0.233 RESID 32 (D): CB 40.880 40.880 40.988 -0.108 RESID 32 (D): H 7.858 7.858 7.824 0.034 RESID 33 (K): N 119.708 119.708 120.429 -0.721 RESID 33 (K): HA 4.198 4.198 3.960 0.238 RESID 33 (K): CA 58.470 58.470 58.407 0.063 RESID 33 (K): CB 32.190 32.190 31.547 0.643 RESID 33 (K): H 7.564 7.564 7.446 0.118 RESID 34 (F): N 118.256 118.256 117.545 0.711 RESID 34 (F): HA 4.251 4.251 4.204 0.047 RESID 34 (F): CA 60.710 60.710 60.474 0.236 RESID 34 (F): CB 38.750 38.750 37.755 0.995 RESID 34 (F): H 7.884 7.884 7.398 0.486 RESID 35 (N): N 117.779 117.779 117.947 -0.168 RESID 35 (N): HA 4.460 4.460 4.442 0.018 RESID 35 (N): CA 57.350 57.350 56.618 0.731 RESID 35 (N): CB 39.000 39.000 37.904 1.096 RESID 35 (N): H 8.054 8.054 8.206 -0.152 RESID 36 (E): N 120.312 120.312 120.732 -0.420 RESID 36 (E): HA 4.106 4.106 4.114 -0.008 RESID 36 (E): CA 59.770 59.770 59.610 0.160 RESID 36 (E): CB 30.510 30.510 29.499 1.011 RESID 36 (E): H 7.983 7.983 7.764 0.219 RESID 37 (V): N 119.756 119.756 119.265 0.491 RESID 37 (V): HA 3.842 3.842 3.750 0.092 RESID 37 (V): CA 66.110 66.110 66.273 -0.163 RESID 37 (V): CB 32.680 32.680 31.634 1.046 RESID 37 (V): H 7.670 7.670 7.763 -0.093 RESID 38 (V): N 118.300 118.300 118.673 -0.373 RESID 38 (V): HA 3.677 3.677 3.654 0.023 RESID 38 (V): CA 66.550 66.550 66.579 -0.028 RESID 38 (V): CB 32.480 32.480 31.738 0.742 RESID 38 (V): H 8.159 8.159 8.468 -0.309 RESID 39 (S): N 113.952 113.952 116.047 -2.095 RESID 39 (S): HA 4.170 4.170 4.114 0.056 RESID 39 (S): CA 61.880 61.880 61.848 0.032 RESID 39 (S): CB 63.740 63.740 63.080 0.660 RESID 39 (S): H 7.773 7.773 8.331 -0.558 RESID 40 (A): N 122.572 122.572 122.451 0.121 RESID 40 (A): HA 4.425 4.425 4.196 0.229 RESID 40 (A): CA 52.880 52.880 53.945 -1.065 RESID 40 (A): CB 20.450 20.450 18.543 1.907 RESID 40 (A): H 7.436 7.436 7.695 -0.259 RESID 41 (L): N 120.677 120.677 118.147 2.530 RESID 41 (L): HA 4.381 4.381 4.107 0.274 RESID 41 (L): CA 55.860 55.860 56.488 -0.628 RESID 41 (L): CB 43.190 43.190 42.359 0.831 RESID 41 (L): H 7.499 7.499 7.658 -0.159 RESID 42 (K): HA 4.285 4.285 3.915 0.370 RESID 42 (K): CA 58.250 58.250 58.053 0.197 RESID 42 (K): CB 33.870 33.870 30.867 3.002 RESID 43 (D): N 120.989 120.989 118.289 2.700 RESID 43 (D): HA 4.801 4.801 4.745 0.056 RESID 43 (D): CA 54.560 54.560 53.136 1.424 RESID 43 (D): CB 43.440 43.440 43.150 0.290 RESID 43 (D): H 8.513 8.513 7.728 0.785 RESID 44 (G): N 108.379 108.379 111.133 -2.754 RESID 44 (G): CA 46.540 46.540 46.032 0.508 RESID 44 (G): H 8.425 8.425 8.603 -0.178 RESID 45 (K): N 119.932 119.932 119.673 0.259 RESID 45 (K): HA 4.079 4.079 4.158 -0.079 RESID 45 (K): CA 60.520 60.520 60.275 0.245 RESID 45 (K): CB 31.070 31.070 30.599 0.471 RESID 45 (K): H 8.269 8.269 8.513 -0.244 RESID 46 (P): HA 4.308 4.308 4.277 0.031 RESID 46 (P): CA 67.040 67.040 65.999 1.040 RESID 46 (P): CB 31.820 31.820 31.062 0.758 RESID 47 (E): N 118.526 118.526 118.172 0.354 RESID 47 (E): HA 4.133 4.133 4.084 0.049 RESID 47 (E): CA 60.170 60.170 59.097 1.073 RESID 47 (E): CB 29.910 29.910 28.680 1.230 RESID 47 (E): H 8.189 8.189 8.625 -0.436 RESID 48 (V): N 120.183 120.183 120.948 -0.765 RESID 48 (V): HA 3.912 3.912 3.624 0.288 RESID 48 (V): CA 66.300 66.300 65.858 0.442 RESID 48 (V): CB 32.360 32.360 31.870 0.490 RESID 48 (V): H 7.744 7.744 8.044 -0.300 RESID 49 (N): N 119.700 119.700 117.752 1.948 RESID 49 (N): HA 4.450 4.450 4.449 0.001 RESID 49 (N): CA 57.050 57.050 56.217 0.834 RESID 49 (N): CB 38.650 38.650 37.788 0.862 RESID 49 (N): H 8.582 8.582 8.658 -0.076 RESID 50 (R): N 121.009 121.009 120.767 0.242 RESID 50 (R): HA 4.137 4.137 4.032 0.105 RESID 50 (R): CA 59.770 59.770 59.483 0.287 RESID 50 (R): CB 30.770 30.770 30.381 0.389 RESID 50 (R): H 7.848 7.848 7.858 -0.010 RESID 51 (Q): N 119.394 119.394 119.207 0.187 RESID 51 (Q): HA 4.063 4.063 4.108 -0.045 RESID 51 (Q): CA 60.010 60.010 58.665 1.345 RESID 51 (Q): CB 29.770 29.770 28.528 1.242 RESID 51 (Q): H 7.685 7.685 7.951 -0.266 RESID 52 (I): N 122.006 122.006 121.018 0.988 RESID 52 (I): HA 3.454 3.454 3.629 -0.175 RESID 52 (I): CA 66.300 66.300 65.500 0.800 RESID 52 (I): CB 38.900 38.900 37.658 1.242 RESID 52 (I): H 8.293 8.293 8.825 -0.532 RESID 53 (K): N 121.163 121.163 120.377 0.786 RESID 53 (K): HA 4.171 4.171 3.965 0.206 RESID 53 (K): CA 59.050 59.050 59.738 -0.688 RESID 53 (K): CB 31.930 31.930 32.112 -0.182 RESID 53 (K): H 8.169 8.169 7.875 0.294 RESID 54 (N): N 117.219 117.219 118.515 -1.296 RESID 54 (N): HA 4.483 4.483 4.407 0.076 RESID 54 (N): CA 56.610 56.610 55.965 0.645 RESID 54 (N): CB 38.440 38.440 37.857 0.583 RESID 54 (N): H 8.171 8.171 7.811 0.360 RESID 55 (L): N 123.907 123.907 120.252 3.655 RESID 55 (L): HA 4.205 4.205 3.959 0.246 RESID 55 (L): CA 58.840 58.840 58.294 0.546 RESID 55 (L): CB 42.070 42.070 41.048 1.022 RESID 55 (L): H 7.702 7.702 7.931 -0.229 RESID 56 (E): N 121.779 121.779 117.666 4.113 RESID 56 (E): HA 3.702 3.702 3.968 -0.266 RESID 56 (E): CA 61.450 61.450 59.576 1.874 RESID 56 (E): CB 30.330 30.330 29.637 0.693 RESID 56 (E): H 8.442 8.442 7.897 0.545 RESID 57 (I): N 119.133 119.133 119.583 -0.450 RESID 57 (I): HA 3.883 3.883 3.899 -0.016 RESID 57 (I): CA 65.550 65.550 62.866 2.684 RESID 57 (I): CB 38.950 38.950 36.599 2.351 RESID 57 (I): H 8.531 8.531 7.739 0.792 RESID 58 (S): N 118.622 118.622 116.864 1.758 RESID 58 (S): HA 4.322 4.322 4.058 0.264 RESID 58 (S): CA 62.940 62.940 62.188 0.752 RESID 58 (S): CB 63.500 63.500 63.157 0.343 RESID 58 (S): H 8.027 8.027 7.784 0.243 RESID 59 (I): N 126.416 126.416 121.996 4.420 RESID 59 (I): HA 3.628 3.628 3.617 0.011 RESID 59 (I): CA 66.910 66.910 65.755 1.155 RESID 59 (I): CB 39.160 39.160 37.765 1.395 RESID 59 (I): H 8.543 8.543 8.135 0.408 RESID 60 (D): N 121.563 121.563 119.521 2.042 RESID 60 (D): HA 4.407 4.407 4.249 0.158 RESID 60 (D): CA 58.280 58.280 57.423 0.857 RESID 60 (D): CB 40.760 40.760 40.740 0.019 RESID 60 (D): H 8.406 8.406 7.860 0.546 RESID 61 (A): N 123.500 123.500 122.630 0.870 RESID 61 (A): HA 4.202 4.202 4.046 0.156 RESID 61 (A): CA 55.710 55.710 55.114 0.596 RESID 61 (A): CB 18.660 18.660 18.449 0.211 RESID 61 (A): H 8.538 8.538 8.073 0.465 RESID 62 (L): N 121.942 121.942 119.711 2.231 RESID 62 (L): HA 4.294 4.294 3.894 0.400 RESID 62 (L): CA 58.660 58.660 58.663 -0.003 RESID 62 (L): CB 41.140 41.140 41.844 -0.704 RESID 62 (L): H 7.801 7.801 7.799 0.002 RESID 63 (M): N 118.068 118.068 118.728 -0.660 RESID 63 (M): HA 3.945 3.945 3.871 0.074 RESID 63 (M): CA 60.330 60.330 59.265 1.065 RESID 63 (M): CB 33.110 33.110 32.434 0.676 RESID 63 (M): H 8.261 8.261 7.793 0.468 RESID 64 (A): N 120.428 120.428 118.682 1.746 RESID 64 (A): HA 4.101 4.101 4.050 0.051 RESID 64 (A): CA 55.770 55.770 55.018 0.752 RESID 64 (A): CB 18.770 18.770 18.073 0.697 RESID 64 (A): H 8.045 8.045 7.975 0.070 RESID 65 (K): N 121.947 121.947 118.353 3.594 RESID 65 (K): HA 4.039 4.039 4.297 -0.258 RESID 65 (K): CA 60.520 60.520 58.783 1.737 RESID 65 (K): CB 33.680 33.680 32.765 0.915 RESID 65 (K): H 8.063 8.063 7.841 0.222 RESID 66 (I): N 121.189 121.189 118.732 2.457 RESID 66 (I): HA 3.750 3.750 3.923 -0.173 RESID 66 (I): CA 65.740 65.740 63.227 2.514 RESID 66 (I): CB 39.120 39.120 37.151 1.969 RESID 66 (I): H 8.437 8.437 8.335 0.102 RESID 67 (K): N 117.119 117.119 118.191 -1.072 RESID 67 (K): HA 4.136 4.136 4.359 -0.223 RESID 67 (K): CA 59.210 59.210 57.363 1.847 RESID 67 (K): CB 33.680 33.680 32.930 0.750 RESID 67 (K): H 7.622 7.622 7.902 -0.280 RESID 68 (S): N 111.824 111.824 114.362 -2.538 RESID 68 (S): HA 4.602 4.602 4.531 0.071 RESID 68 (S): CA 59.960 59.960 58.765 1.195 RESID 68 (S): CB 65.750 65.750 63.153 2.597 RESID 68 (S): H 7.750 7.750 7.786 -0.036 RESID 69 (T): N 115.916 115.916 111.036 4.880 RESID 69 (T): HA 4.596 4.596 4.307 0.289 RESID 69 (T): CA 62.460 62.460 61.436 1.024 RESID 69 (T): CB 71.650 71.650 70.317 1.333 RESID 69 (T): H 7.972 7.972 7.137 0.835 RESID 70 (M): N 121.343 121.343 123.121 -1.778 RESID 70 (M): HA 4.551 4.551 4.345 0.206 RESID 70 (M): CA 56.050 56.050 55.184 0.866 RESID 70 (M): CB 32.500 32.500 31.547 0.953 RESID 70 (M): H 8.306 8.306 8.740 -0.434 RESID 71 (M): N 123.196 123.196 123.967 -0.771 RESID 71 (M): HA 4.706 4.706 4.455 0.251 RESID 71 (M): CA 55.860 55.860 54.119 1.741 RESID 71 (M): CB 37.620 37.620 32.675 4.945 RESID 71 (M): H 8.114 8.114 8.115 -0.001 RESID 72 (T): N 113.158 113.158 119.962 -6.804 RESID 72 (T): HA 4.483 4.483 4.429 0.054 RESID 72 (T): CA 61.080 61.080 61.711 -0.631 RESID 72 (T): CB 71.670 71.670 69.989 1.681 RESID 72 (T): H 8.486 8.486 8.413 0.073 RESID 73 (R): N 121.911 121.911 124.710 -2.799 RESID 73 (R): HA 3.909 3.909 3.882 0.027 RESID 73 (R): CA 60.520 60.520 60.577 -0.056 RESID 73 (R): CB 30.330 30.330 29.960 0.370 RESID 73 (R): H 8.961 8.961 8.937 0.024 RESID 74 (E): N 118.955 118.955 118.304 0.651 RESID 74 (E): HA 4.032 4.032 3.988 0.044 RESID 74 (E): CA 60.890 60.890 59.816 1.074 RESID 74 (E): CB 29.960 29.960 28.928 1.032 RESID 74 (E): H 8.833 8.833 8.787 0.046 RESID 75 (Q): N 121.077 121.077 118.158 2.919 RESID 75 (Q): HA 3.990 3.990 4.121 -0.131 RESID 75 (Q): CA 59.400 59.400 58.611 0.789 RESID 75 (Q): CB 29.390 29.390 28.354 1.036 RESID 75 (Q): H 7.801 7.801 7.565 0.236 RESID 76 (I): N 120.016 120.016 120.055 -0.039 RESID 76 (I): HA 3.429 3.429 3.901 -0.472 RESID 76 (I): CA 66.860 66.860 63.354 3.506 RESID 76 (I): CB 38.710 38.710 36.593 2.117 RESID 76 (I): H 8.250 8.250 7.619 0.631 RESID 77 (Q): N 119.153 119.153 120.426 -1.273 RESID 77 (Q): HA 3.767 3.767 4.004 -0.237 RESID 77 (Q): CA 59.770 59.770 59.483 0.288 RESID 77 (Q): CB 29.080 29.080 28.578 0.502 RESID 77 (Q): H 8.295 8.295 8.008 0.287 RESID 78 (K): N 118.200 118.200 119.189 -0.989 RESID 78 (K): HA 4.154 4.154 4.092 0.062 RESID 78 (K): CA 60.150 60.150 59.235 0.915 RESID 78 (K): CB 33.310 33.310 32.177 1.133 RESID 78 (K): H 7.839 7.839 7.826 0.013 RESID 79 (E): N 120.133 120.133 119.188 0.945 RESID 79 (E): HA 4.142 4.142 4.020 0.122 RESID 79 (E): CA 60.330 60.330 59.505 0.825 RESID 79 (E): CB 30.610 30.610 29.454 1.156 RESID 79 (E): H 7.899 7.899 8.006 -0.107 RESID 80 (Y): N 122.505 122.505 119.790 2.715 RESID 80 (Y): HA 3.942 3.942 4.206 -0.264 RESID 80 (Y): CA 62.760 62.760 61.340 1.420 RESID 80 (Y): CB 39.470 39.470 38.494 0.976 RESID 80 (Y): H 9.023 9.023 8.189 0.834 RESID 81 (D): N 120.497 120.497 119.733 0.764 RESID 81 (D): HA 4.217 4.217 4.418 -0.201 RESID 81 (D): CA 58.100 58.100 57.271 0.829 RESID 81 (D): CB 40.640 40.640 40.612 0.028 RESID 81 (D): H 9.089 9.089 7.883 1.206 RESID 82 (A): N 122.397 122.397 122.257 0.140 RESID 82 (A): HA 4.187 4.187 4.101 0.086 RESID 82 (A): CA 55.830 55.830 55.097 0.733 RESID 82 (A): CB 18.920 18.920 18.453 0.468 RESID 82 (A): H 7.636 7.636 8.194 -0.558 RESID 83 (L): N 121.806 121.806 118.386 3.420 RESID 83 (L): HA 4.145 4.145 4.050 0.095 RESID 83 (L): CA 58.280 58.280 57.789 0.491 RESID 83 (L): CB 42.860 42.860 41.876 0.984 RESID 83 (L): H 7.727 7.727 7.649 0.078 RESID 84 (V): N 123.560 123.560 119.466 4.094 RESID 84 (V): HA 3.305 3.305 3.539 -0.234 RESID 84 (V): CA 68.040 68.040 66.172 1.868 RESID 84 (V): CB 32.190 32.190 30.468 1.722 RESID 84 (V): H 8.560 8.560 7.850 0.710 RESID 85 (K): N 121.398 121.398 120.927 0.471 RESID 85 (K): HA 4.092 4.092 4.058 0.034 RESID 85 (K): CA 60.250 60.250 59.724 0.526 RESID 85 (K): CB 32.760 32.760 32.359 0.401 RESID 85 (K): H 7.956 7.956 8.293 -0.337 RESID 86 (S): N 114.825 114.825 115.843 -1.018 RESID 86 (S): HA 4.298 4.298 4.156 0.142 RESID 86 (S): CA 62.810 62.810 61.175 1.635 RESID 86 (S): CB 63.640 63.640 62.846 0.794 RESID 86 (S): H 8.284 8.284 7.924 0.360 RESID 87 (S): N 118.845 118.845 118.256 0.589 RESID 87 (S): HA 4.269 4.269 3.935 0.334 RESID 87 (S): CA 62.940 62.940 61.996 0.944 RESID 87 (S): CB 63.870 63.870 63.004 0.866 RESID 87 (S): H 8.421 8.421 8.290 0.131 RESID 88 (E): N 124.809 124.809 120.884 3.925 RESID 88 (E): HA 4.052 4.052 3.950 0.102 RESID 88 (E): CA 60.230 60.230 59.685 0.545 RESID 88 (E): CB 30.230 30.230 29.261 0.969 RESID 88 (E): H 8.376 8.376 7.820 0.556 RESID 89 (D): N 122.193 122.193 119.741 2.452 RESID 89 (D): HA 4.411 4.411 4.417 -0.006 RESID 89 (D): CA 57.910 57.910 56.763 1.147 RESID 89 (D): CB 40.580 40.580 40.993 -0.413 RESID 89 (D): H 8.734 8.734 7.714 1.020 RESID 90 (L): N 123.280 123.280 121.413 1.867 RESID 90 (L): HA 4.290 4.290 3.957 0.333 RESID 90 (L): CA 58.560 58.560 57.848 0.712 RESID 90 (L): CB 42.030 42.030 41.832 0.198 RESID 90 (L): H 7.986 7.986 7.400 0.586 RESID 91 (L): N 120.488 120.488 118.595 1.893 RESID 91 (L): HA 3.838 3.838 3.757 0.081 RESID 91 (L): CA 59.200 59.200 58.222 0.978 RESID 91 (L): CB 41.510 41.510 40.995 0.515 RESID 91 (L): H 8.280 8.280 7.817 0.463 RESID 92 (S): N 113.817 113.817 114.377 -0.560 RESID 92 (S): HA 4.235 4.235 4.040 0.195 RESID 92 (S): CA 62.200 62.200 61.724 0.476 RESID 92 (S): CB 63.440 63.440 62.773 0.667 RESID 92 (S): H 8.219 8.219 7.850 0.369 RESID 93 (A): N 124.902 124.902 124.111 0.791 RESID 93 (A): HA 4.166 4.166 4.077 0.089 RESID 93 (A): CA 55.860 55.860 55.075 0.785 RESID 93 (A): CB 18.760 18.760 18.147 0.613 RESID 93 (A): H 7.949 7.949 7.539 0.410 RESID 94 (L): N 120.602 120.602 118.892 1.710 RESID 94 (L): HA 4.067 4.067 3.802 0.265 RESID 94 (L): CA 58.470 58.470 57.680 0.790 RESID 94 (L): CB 42.610 42.610 41.406 1.204 RESID 94 (L): H 8.587 8.587 7.976 0.611 RESID 95 (Q): N 119.525 119.525 119.297 0.228 RESID 95 (Q): HA 4.048 4.048 3.924 0.124 RESID 95 (Q): CA 59.590 59.590 59.868 -0.278 RESID 95 (Q): CB 28.840 28.840 28.359 0.481 RESID 95 (Q): H 8.561 8.561 8.586 -0.025 RESID 96 (K): N 121.075 121.075 119.055 2.020 RESID 96 (K): HA 4.137 4.137 3.907 0.230 RESID 96 (K): CA 60.050 60.050 59.556 0.494 RESID 96 (K): CB 32.940 32.940 32.164 0.776 RESID 96 (K): H 8.003 8.003 7.769 0.234 RESID 97 (K): N 121.415 121.415 119.718 1.697 RESID 97 (K): HA 4.125 4.125 3.935 0.190 RESID 97 (K): CA 59.970 59.970 59.737 0.233 RESID 97 (K): CB 33.120 33.120 32.392 0.728 RESID 97 (K): H 7.903 7.903 7.734 0.169 RESID 98 (K): N 121.081 121.081 119.619 1.462 RESID 98 (K): HA 3.982 3.982 4.063 -0.081 RESID 98 (K): CA 60.010 60.010 59.211 0.799 RESID 98 (K): CB 33.120 33.120 32.326 0.794 RESID 98 (K): H 8.202 8.202 8.308 -0.106 RESID 99 (Q): N 119.576 119.576 117.747 1.829 RESID 99 (Q): HA 4.124 4.124 4.079 0.045 RESID 99 (Q): CA 59.810 59.810 58.289 1.521 RESID 99 (Q): CB 28.960 28.960 28.787 0.173 RESID 99 (Q): H 8.125 8.125 8.351 -0.226 RESID 100 (Q): N 120.009 120.009 117.477 2.532 RESID 100 (Q): HA 4.121 4.121 4.129 -0.008 RESID 100 (Q): CA 59.590 59.590 56.994 2.596 RESID 100 (Q): CB 29.020 29.020 29.464 -0.444 RESID 100 (Q): H 8.341 8.341 7.625 0.716 RESID 101 (E): N 121.718 121.718 116.955 4.763 RESID 101 (E): HA 4.135 4.135 4.050 0.085 RESID 101 (E): CA 60.430 60.430 57.814 2.616 RESID 101 (E): CB 30.140 30.140 29.901 0.239 RESID 101 (E): H 8.275 8.275 7.986 0.289 RESID 102 (E): N 121.412 121.412 118.118 3.294 RESID 102 (E): HA 4.116 4.116 4.443 -0.327 RESID 102 (E): CA 59.960 59.960 56.505 3.455 RESID 102 (E): CB 30.290 30.290 30.613 -0.323 RESID 102 (E): H 8.330 8.330 8.618 -0.288 N HA C CA CB H RESID 18 (P): ----- -0.267 ----- 2.476 2.612 ----- RESID 19 (G): ----- ----- ----- 0.561 ----- ----- RESID 20 (S): ----- 0.063 ----- -0.128 2.012 ----- RESID 21 (L): 0.875 0.139 ----- 0.307 1.411 0.488 RESID 22 (V): 0.199 0.209 ----- -1.662 1.368 -0.152 RESID 23 (K): 2.402 0.110 ----- -0.190 0.668 0.289 RESID 24 (V): 3.097 0.098 ----- -0.130 0.877 0.521 RESID 25 (G): 1.468 ----- ----- 0.113 ----- 0.052 RESID 26 (T): -2.697 0.180 ----- -0.392 1.400 -0.238 RESID 27 (L): 1.800 0.181 ----- 0.400 1.242 -0.124 RESID 28 (K): -1.638 -0.017 ----- 0.398 0.819 0.045 RESID 29 (K): -0.002 0.146 ----- 0.091 0.526 -0.024 RESID 30 (R): -0.934 0.340 ----- 0.319 0.736 0.123 RESID 31 (L): -2.462 -0.213 ----- -0.101 0.414 -0.850 RESID 32 (D): 1.590 0.206 ----- 0.233 -0.108 0.034 RESID 33 (K): -0.721 0.238 ----- 0.063 0.643 0.118 RESID 34 (F): 0.711 0.047 ----- 0.236 0.995 0.486 RESID 35 (N): -0.168 0.018 ----- 0.731 1.096 -0.152 RESID 36 (E): -0.420 -0.008 ----- 0.160 1.011 0.219 RESID 37 (V): 0.491 0.092 ----- -0.163 1.046 -0.093 RESID 38 (V): -0.373 0.023 ----- -0.028 0.742 -0.309 RESID 39 (S): -2.095 0.056 ----- 0.032 0.660 -0.558 RESID 40 (A): 0.121 0.229 ----- -1.065 1.907 -0.259 RESID 41 (L): 2.530 0.274 ----- -0.628 0.831 -0.159 RESID 42 (K): ----- 0.370 ----- 0.197 3.002 ----- RESID 43 (D): 2.700 0.056 ----- 1.424 0.290 0.785 RESID 44 (G): -2.754 ----- ----- 0.508 ----- -0.178 RESID 45 (K): 0.259 -0.079 ----- 0.245 0.471 -0.244 RESID 46 (P): ----- 0.031 ----- 1.040 0.758 ----- RESID 47 (E): 0.354 0.049 ----- 1.073 1.230 -0.436 RESID 48 (V): -0.765 0.288 ----- 0.442 0.490 -0.300 RESID 49 (N): 1.948 0.001 ----- 0.834 0.862 -0.076 RESID 50 (R): 0.242 0.105 ----- 0.287 0.389 -0.010 RESID 51 (Q): 0.187 -0.045 ----- 1.345 1.242 -0.266 RESID 52 (I): 0.988 -0.175 ----- 0.800 1.242 -0.532 RESID 53 (K): 0.786 0.206 ----- -0.688 -0.182 0.294 RESID 54 (N): -1.296 0.076 ----- 0.645 0.583 0.360 RESID 55 (L): 3.655 0.246 ----- 0.546 1.022 -0.229 RESID 56 (E): 4.113 -0.266 ----- 1.874 0.693 0.545 RESID 57 (I): -0.450 -0.016 ----- 2.684 2.351 0.792 RESID 58 (S): 1.758 0.264 ----- 0.752 0.343 0.243 RESID 59 (I): 4.420 0.011 ----- 1.155 1.395 0.408 RESID 60 (D): 2.042 0.158 ----- 0.857 0.019 0.546 RESID 61 (A): 0.870 0.156 ----- 0.596 0.211 0.465 RESID 62 (L): 2.231 0.400 ----- -0.003 -0.704 0.002 RESID 63 (M): -0.660 0.074 ----- 1.065 0.676 0.468 RESID 64 (A): 1.746 0.051 ----- 0.752 0.697 0.070 RESID 65 (K): 3.594 -0.258 ----- 1.737 0.915 0.222 RESID 66 (I): 2.457 -0.173 ----- 2.514 1.969 0.102 RESID 67 (K): -1.072 -0.223 ----- 1.847 0.750 -0.280 RESID 68 (S): -2.538 0.071 ----- 1.195 2.597 -0.036 RESID 69 (T): 4.880 0.289 ----- 1.024 1.333 0.835 RESID 70 (M): -1.778 0.206 ----- 0.866 0.953 -0.434 RESID 71 (M): -0.771 0.251 ----- 1.741 4.945 -0.001 RESID 72 (T): -6.804 0.054 ----- -0.631 1.681 0.073 RESID 73 (R): -2.799 0.027 ----- -0.056 0.370 0.024 RESID 74 (E): 0.651 0.044 ----- 1.074 1.032 0.046 RESID 75 (Q): 2.919 -0.131 ----- 0.789 1.036 0.236 RESID 76 (I): -0.039 -0.472 ----- 3.506 2.117 0.631 RESID 77 (Q): -1.273 -0.237 ----- 0.288 0.502 0.287 RESID 78 (K): -0.989 0.062 ----- 0.915 1.133 0.013 RESID 79 (E): 0.945 0.122 ----- 0.825 1.156 -0.107 RESID 80 (Y): 2.715 -0.264 ----- 1.420 0.976 0.834 RESID 81 (D): 0.764 -0.201 ----- 0.829 0.028 1.206 RESID 82 (A): 0.140 0.086 ----- 0.733 0.468 -0.558 RESID 83 (L): 3.420 0.095 ----- 0.491 0.984 0.078 RESID 84 (V): 4.094 -0.234 ----- 1.868 1.722 0.710 RESID 85 (K): 0.471 0.034 ----- 0.526 0.401 -0.337 RESID 86 (S): -1.018 0.142 ----- 1.635 0.794 0.360 RESID 87 (S): 0.589 0.334 ----- 0.944 0.866 0.131 RESID 88 (E): 3.925 0.102 ----- 0.545 0.969 0.556 RESID 89 (D): 2.452 -0.006 ----- 1.147 -0.413 1.020 RESID 90 (L): 1.867 0.333 ----- 0.712 0.198 0.586 RESID 91 (L): 1.893 0.081 ----- 0.978 0.515 0.463 RESID 92 (S): -0.560 0.195 ----- 0.476 0.667 0.369 RESID 93 (A): 0.791 0.089 ----- 0.785 0.613 0.410 RESID 94 (L): 1.710 0.265 ----- 0.790 1.204 0.611 RESID 95 (Q): 0.228 0.124 ----- -0.278 0.481 -0.025 RESID 96 (K): 2.020 0.230 ----- 0.494 0.776 0.234 RESID 97 (K): 1.697 0.190 ----- 0.233 0.728 0.169 RESID 98 (K): 1.462 -0.081 ----- 0.799 0.794 -0.106 RESID 99 (Q): 1.829 0.045 ----- 1.521 0.173 -0.226 RESID 100 (Q): 2.532 -0.008 ----- 2.596 -0.444 0.716 RESID 101 (E): 4.763 0.085 ----- 2.616 0.239 0.289 RESID 102 (E): 3.294 -0.327 ----- 3.455 -0.323 -0.288 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 81 Average Difference: -0.820 +/- 2.046 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 90 Average Difference: -0.071 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 86 Average Difference: -0.733 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 82 Average Difference: -0.913 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 81 Average Difference: -0.138 +/- 0.395 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 109.881 0.475 RESID 17 (G): CA 45.610 45.610 44.746 0.864 RESID 17 (G): H 8.065 8.065 8.356 -0.291 RESID 18 (P): HA 4.393 4.393 4.651 -0.258 RESID 18 (P): CA 64.670 64.670 62.819 1.851 RESID 18 (P): CB 32.700 32.700 33.012 -0.312 RESID 19 (G): CA 46.730 46.730 45.816 0.914 RESID 20 (S): HA 4.192 4.192 4.622 -0.430 RESID 20 (S): CA 60.960 60.960 58.256 2.704 RESID 20 (S): CB 64.250 64.250 63.316 0.934 RESID 21 (L): N 122.731 122.731 123.172 -0.441 RESID 21 (L): HA 4.120 4.120 4.005 0.115 RESID 21 (L): CA 57.720 57.720 57.976 -0.256 RESID 21 (L): CB 42.970 42.970 41.800 1.170 RESID 21 (L): H 8.052 8.052 8.191 -0.139 RESID 22 (V): N 119.948 119.948 118.746 1.202 RESID 22 (V): HA 3.753 3.753 3.682 0.071 RESID 22 (V): CA 65.350 65.350 66.143 -0.793 RESID 22 (V): CB 32.600 32.600 31.476 1.124 RESID 22 (V): H 7.676 7.676 7.997 -0.321 RESID 23 (K): N 122.400 122.400 119.741 2.659 RESID 23 (K): HA 4.187 4.187 4.134 0.053 RESID 23 (K): CA 58.830 58.830 59.694 -0.864 RESID 23 (K): CB 32.560 32.560 32.435 0.125 RESID 23 (K): H 7.830 7.830 7.603 0.227 RESID 24 (V): N 121.205 121.205 117.804 3.401 RESID 24 (V): HA 3.826 3.826 3.549 0.277 RESID 24 (V): CA 66.860 66.860 66.528 0.333 RESID 24 (V): CB 32.450 32.450 31.313 1.137 RESID 24 (V): H 8.194 8.194 8.050 0.144 RESID 25 (G): N 107.900 107.900 106.959 0.941 RESID 25 (G): CA 47.660 47.660 47.330 0.330 RESID 25 (G): H 8.446 8.446 8.345 0.101 RESID 26 (T): N 116.800 116.800 119.618 -2.818 RESID 26 (T): HA 4.109 4.109 3.873 0.236 RESID 26 (T): CA 66.300 66.300 66.937 -0.637 RESID 26 (T): CB 69.690 69.690 68.579 1.111 RESID 26 (T): H 7.992 7.992 7.976 0.016 RESID 27 (L): N 123.983 123.983 122.581 1.402 RESID 27 (L): HA 4.127 4.127 3.928 0.199 RESID 27 (L): CA 58.470 58.470 57.928 0.542 RESID 27 (L): CB 42.810 42.810 41.575 1.235 RESID 27 (L): H 7.934 7.934 7.808 0.126 RESID 28 (K): N 117.513 117.513 118.856 -1.343 RESID 28 (K): HA 3.903 3.903 3.782 0.121 RESID 28 (K): CA 60.150 60.150 59.782 0.368 RESID 28 (K): CB 32.730 32.730 32.024 0.706 RESID 28 (K): H 7.824 7.824 7.709 0.115 RESID 29 (K): N 119.275 119.275 119.066 0.209 RESID 29 (K): HA 4.151 4.151 3.946 0.205 RESID 29 (K): CA 59.460 59.460 59.396 0.064 RESID 29 (K): CB 32.750 32.750 32.130 0.620 RESID 29 (K): H 7.685 7.685 7.651 0.034 RESID 30 (R): N 119.090 119.090 120.457 -1.367 RESID 30 (R): HA 4.060 4.060 3.797 0.263 RESID 30 (R): CA 59.030 59.030 58.441 0.589 RESID 30 (R): CB 30.510 30.510 29.552 0.958 RESID 30 (R): H 7.709 7.709 7.479 0.230 RESID 31 (L): N 118.473 118.473 120.210 -1.737 RESID 31 (L): HA 3.977 3.977 3.539 0.438 RESID 31 (L): CA 58.080 58.080 57.979 0.101 RESID 31 (L): CB 41.320 41.320 41.560 -0.240 RESID 31 (L): H 7.595 7.595 8.004 -0.409 RESID 32 (D): N 120.020 120.020 118.161 1.859 RESID 32 (D): HA 4.439 4.439 4.204 0.235 RESID 32 (D): CA 57.980 57.980 57.540 0.440 RESID 32 (D): CB 40.880 40.880 40.680 0.200 RESID 32 (D): H 7.858 7.858 7.728 0.130 RESID 33 (K): N 119.708 119.708 120.177 -0.469 RESID 33 (K): HA 4.198 4.198 3.986 0.212 RESID 33 (K): CA 58.470 58.470 58.694 -0.224 RESID 33 (K): CB 32.190 32.190 31.712 0.478 RESID 33 (K): H 7.564 7.564 7.388 0.176 RESID 34 (F): N 118.256 118.256 117.346 0.910 RESID 34 (F): HA 4.251 4.251 4.225 0.026 RESID 34 (F): CA 60.710 60.710 59.380 1.330 RESID 34 (F): CB 38.750 38.750 37.478 1.272 RESID 34 (F): H 7.884 7.884 7.356 0.528 RESID 35 (N): N 117.779 117.779 118.136 -0.357 RESID 35 (N): HA 4.460 4.460 4.432 0.028 RESID 35 (N): CA 57.350 57.350 56.636 0.713 RESID 35 (N): CB 39.000 39.000 38.013 0.987 RESID 35 (N): H 8.054 8.054 7.972 0.082 RESID 36 (E): N 120.312 120.312 120.712 -0.400 RESID 36 (E): HA 4.106 4.106 4.028 0.078 RESID 36 (E): CA 59.770 59.770 59.676 0.094 RESID 36 (E): CB 30.510 30.510 29.816 0.695 RESID 36 (E): H 7.983 7.983 7.705 0.278 RESID 37 (V): N 119.756 119.756 119.692 0.064 RESID 37 (V): HA 3.842 3.842 3.703 0.139 RESID 37 (V): CA 66.110 66.110 66.740 -0.630 RESID 37 (V): CB 32.680 32.680 31.626 1.054 RESID 37 (V): H 7.670 7.670 7.819 -0.149 RESID 38 (V): N 118.300 118.300 119.173 -0.873 RESID 38 (V): HA 3.677 3.677 3.652 0.025 RESID 38 (V): CA 66.550 66.550 65.862 0.688 RESID 38 (V): CB 32.480 32.480 30.646 1.834 RESID 38 (V): H 8.159 8.159 8.326 -0.167 RESID 39 (S): N 113.952 113.952 115.760 -1.808 RESID 39 (S): HA 4.170 4.170 4.047 0.123 RESID 39 (S): CA 61.880 61.880 61.379 0.501 RESID 39 (S): CB 63.740 63.740 62.871 0.869 RESID 39 (S): H 7.773 7.773 8.383 -0.610 RESID 40 (A): N 122.572 122.572 121.627 0.945 RESID 40 (A): HA 4.425 4.425 4.252 0.173 RESID 40 (A): CA 52.880 52.880 53.937 -1.057 RESID 40 (A): CB 20.450 20.450 18.762 1.688 RESID 40 (A): H 7.436 7.436 7.649 -0.213 RESID 41 (L): N 120.677 120.677 117.906 2.771 RESID 41 (L): HA 4.381 4.381 4.174 0.207 RESID 41 (L): CA 55.860 55.860 56.047 -0.187 RESID 41 (L): CB 43.190 43.190 42.465 0.725 RESID 41 (L): H 7.499 7.499 7.588 -0.089 RESID 42 (K): HA 4.285 4.285 3.925 0.360 RESID 42 (K): CA 58.250 58.250 58.878 -0.628 RESID 42 (K): CB 33.870 33.870 30.630 3.240 RESID 43 (D): N 120.989 120.989 120.803 0.186 RESID 43 (D): HA 4.801 4.801 4.589 0.212 RESID 43 (D): CA 54.560 54.560 55.261 -0.701 RESID 43 (D): CB 43.440 43.440 41.202 2.239 RESID 43 (D): H 8.513 8.513 8.213 0.300 RESID 44 (G): N 108.379 108.379 112.147 -3.768 RESID 44 (G): CA 46.540 46.540 45.609 0.931 RESID 44 (G): H 8.425 8.425 8.608 -0.183 RESID 45 (K): N 119.932 119.932 119.811 0.121 RESID 45 (K): HA 4.079 4.079 4.419 -0.340 RESID 45 (K): CA 60.520 60.520 58.898 1.622 RESID 45 (K): CB 31.070 31.070 30.945 0.125 RESID 45 (K): H 8.269 8.269 8.401 -0.132 RESID 46 (P): HA 4.308 4.308 4.250 0.058 RESID 46 (P): CA 67.040 67.040 65.937 1.103 RESID 46 (P): CB 31.820 31.820 31.482 0.338 RESID 47 (E): N 118.526 118.526 118.261 0.265 RESID 47 (E): HA 4.133 4.133 4.043 0.090 RESID 47 (E): CA 60.170 60.170 59.826 0.344 RESID 47 (E): CB 29.910 29.910 29.261 0.649 RESID 47 (E): H 8.189 8.189 8.758 -0.569 RESID 48 (V): N 120.183 120.183 119.021 1.162 RESID 48 (V): HA 3.912 3.912 3.648 0.264 RESID 48 (V): CA 66.300 66.300 66.288 0.012 RESID 48 (V): CB 32.360 32.360 31.339 1.021 RESID 48 (V): H 7.744 7.744 7.376 0.368 RESID 49 (N): N 119.700 119.700 117.854 1.846 RESID 49 (N): HA 4.450 4.450 4.425 0.025 RESID 49 (N): CA 57.050 57.050 56.473 0.577 RESID 49 (N): CB 38.650 38.650 38.156 0.494 RESID 49 (N): H 8.582 8.582 8.468 0.114 RESID 50 (R): N 121.009 121.009 121.018 -0.009 RESID 50 (R): HA 4.137 4.137 4.155 -0.018 RESID 50 (R): CA 59.770 59.770 58.642 1.128 RESID 50 (R): CB 30.770 30.770 29.842 0.928 RESID 50 (R): H 7.848 7.848 8.098 -0.250 RESID 51 (Q): N 119.394 119.394 119.409 -0.015 RESID 51 (Q): HA 4.063 4.063 4.235 -0.172 RESID 51 (Q): CA 60.010 60.010 58.912 1.098 RESID 51 (Q): CB 29.770 29.770 29.046 0.724 RESID 51 (Q): H 7.685 7.685 7.745 -0.060 RESID 52 (I): N 122.006 122.006 119.679 2.327 RESID 52 (I): HA 3.454 3.454 3.708 -0.254 RESID 52 (I): CA 66.300 66.300 65.709 0.591 RESID 52 (I): CB 38.900 38.900 37.422 1.478 RESID 52 (I): H 8.293 8.293 8.929 -0.636 RESID 53 (K): N 121.163 121.163 120.974 0.189 RESID 53 (K): HA 4.171 4.171 3.992 0.179 RESID 53 (K): CA 59.050 59.050 59.411 -0.361 RESID 53 (K): CB 31.930 31.930 32.299 -0.369 RESID 53 (K): H 8.169 8.169 7.949 0.220 RESID 54 (N): N 117.219 117.219 118.317 -1.098 RESID 54 (N): HA 4.483 4.483 4.465 0.018 RESID 54 (N): CA 56.610 56.610 55.743 0.867 RESID 54 (N): CB 38.440 38.440 37.645 0.795 RESID 54 (N): H 8.171 8.171 7.884 0.287 RESID 55 (L): N 123.907 123.907 121.055 2.852 RESID 55 (L): HA 4.205 4.205 4.040 0.165 RESID 55 (L): CA 58.840 58.840 58.214 0.626 RESID 55 (L): CB 42.070 42.070 41.568 0.502 RESID 55 (L): H 7.702 7.702 8.474 -0.772 RESID 56 (E): N 121.779 121.779 119.835 1.944 RESID 56 (E): HA 3.702 3.702 3.973 -0.271 RESID 56 (E): CA 61.450 61.450 59.690 1.760 RESID 56 (E): CB 30.330 30.330 29.508 0.823 RESID 56 (E): H 8.442 8.442 7.966 0.476 RESID 57 (I): N 119.133 119.133 119.675 -0.542 RESID 57 (I): HA 3.883 3.883 3.841 0.042 RESID 57 (I): CA 65.550 65.550 63.164 2.386 RESID 57 (I): CB 38.950 38.950 36.354 2.596 RESID 57 (I): H 8.531 8.531 7.785 0.746 RESID 58 (S): N 118.622 118.622 116.331 2.291 RESID 58 (S): HA 4.322 4.322 4.057 0.265 RESID 58 (S): CA 62.940 62.940 62.034 0.906 RESID 58 (S): CB 63.500 63.500 63.117 0.383 RESID 58 (S): H 8.027 8.027 7.576 0.451 RESID 59 (I): N 126.416 126.416 122.128 4.288 RESID 59 (I): HA 3.628 3.628 3.553 0.075 RESID 59 (I): CA 66.910 66.910 65.557 1.353 RESID 59 (I): CB 39.160 39.160 37.835 1.325 RESID 59 (I): H 8.543 8.543 8.107 0.436 RESID 60 (D): N 121.563 121.563 119.867 1.696 RESID 60 (D): HA 4.407 4.407 4.286 0.121 RESID 60 (D): CA 58.280 58.280 58.077 0.203 RESID 60 (D): CB 40.760 40.760 40.327 0.433 RESID 60 (D): H 8.406 8.406 8.220 0.186 RESID 61 (A): N 123.500 123.500 122.332 1.168 RESID 61 (A): HA 4.202 4.202 4.086 0.116 RESID 61 (A): CA 55.710 55.710 55.043 0.667 RESID 61 (A): CB 18.660 18.660 18.511 0.149 RESID 61 (A): H 8.538 8.538 7.901 0.637 RESID 62 (L): N 121.942 121.942 119.698 2.244 RESID 62 (L): HA 4.294 4.294 3.856 0.438 RESID 62 (L): CA 58.660 58.660 58.801 -0.141 RESID 62 (L): CB 41.140 41.140 41.824 -0.684 RESID 62 (L): H 7.801 7.801 7.689 0.112 RESID 63 (M): N 118.068 118.068 116.554 1.514 RESID 63 (M): HA 3.945 3.945 3.935 0.010 RESID 63 (M): CA 60.330 60.330 58.665 1.665 RESID 63 (M): CB 33.110 33.110 30.921 2.189 RESID 63 (M): H 8.261 8.261 7.817 0.444 RESID 64 (A): N 120.428 120.428 120.217 0.211 RESID 64 (A): HA 4.101 4.101 4.077 0.024 RESID 64 (A): CA 55.770 55.770 54.562 1.208 RESID 64 (A): CB 18.770 18.770 18.314 0.456 RESID 64 (A): H 8.045 8.045 7.976 0.069 RESID 65 (K): N 121.947 121.947 118.226 3.721 RESID 65 (K): HA 4.039 4.039 4.288 -0.249 RESID 65 (K): CA 60.520 60.520 58.761 1.759 RESID 65 (K): CB 33.680 33.680 32.810 0.870 RESID 65 (K): H 8.063 8.063 7.850 0.213 RESID 66 (I): N 121.189 121.189 118.453 2.736 RESID 66 (I): HA 3.750 3.750 3.964 -0.214 RESID 66 (I): CA 65.740 65.740 62.373 3.368 RESID 66 (I): CB 39.120 39.120 37.310 1.810 RESID 66 (I): H 8.437 8.437 8.292 0.145 RESID 67 (K): N 117.119 117.119 118.290 -1.171 RESID 67 (K): HA 4.136 4.136 4.357 -0.221 RESID 67 (K): CA 59.210 59.210 57.630 1.580 RESID 67 (K): CB 33.680 33.680 33.721 -0.041 RESID 67 (K): H 7.622 7.622 7.827 -0.205 RESID 68 (S): N 111.824 111.824 115.974 -4.150 RESID 68 (S): HA 4.602 4.602 4.560 0.042 RESID 68 (S): CA 59.960 59.960 58.952 1.008 RESID 68 (S): CB 65.750 65.750 63.579 2.171 RESID 68 (S): H 7.750 7.750 7.946 -0.196 RESID 69 (T): N 115.916 115.916 111.640 4.276 RESID 69 (T): HA 4.596 4.596 4.328 0.268 RESID 69 (T): CA 62.460 62.460 61.919 0.541 RESID 69 (T): CB 71.650 71.650 69.890 1.760 RESID 69 (T): H 7.972 7.972 7.294 0.678 RESID 70 (M): N 121.343 121.343 122.320 -0.977 RESID 70 (M): HA 4.551 4.551 4.378 0.173 RESID 70 (M): CA 56.050 56.050 55.033 1.016 RESID 70 (M): CB 32.500 32.500 31.492 1.008 RESID 70 (M): H 8.306 8.306 8.612 -0.306 RESID 71 (M): N 123.196 123.196 122.527 0.669 RESID 71 (M): HA 4.706 4.706 4.485 0.221 RESID 71 (M): CA 55.860 55.860 54.402 1.458 RESID 71 (M): CB 37.620 37.620 32.910 4.710 RESID 71 (M): H 8.114 8.114 7.770 0.344 RESID 72 (T): N 113.158 113.158 117.280 -4.122 RESID 72 (T): HA 4.483 4.483 4.473 0.010 RESID 72 (T): CA 61.080 61.080 61.483 -0.403 RESID 72 (T): CB 71.670 71.670 69.804 1.866 RESID 72 (T): H 8.486 8.486 8.200 0.286 RESID 73 (R): N 121.911 121.911 126.058 -4.147 RESID 73 (R): HA 3.909 3.909 3.921 -0.012 RESID 73 (R): CA 60.520 60.520 60.270 0.250 RESID 73 (R): CB 30.330 30.330 30.341 -0.011 RESID 73 (R): H 8.961 8.961 8.893 0.068 RESID 74 (E): N 118.955 118.955 118.364 0.591 RESID 74 (E): HA 4.032 4.032 4.039 -0.007 RESID 74 (E): CA 60.890 60.890 60.218 0.672 RESID 74 (E): CB 29.960 29.960 29.138 0.822 RESID 74 (E): H 8.833 8.833 8.854 -0.021 RESID 75 (Q): N 121.077 121.077 118.489 2.588 RESID 75 (Q): HA 3.990 3.990 4.112 -0.122 RESID 75 (Q): CA 59.400 59.400 58.587 0.813 RESID 75 (Q): CB 29.390 29.390 28.703 0.687 RESID 75 (Q): H 7.801 7.801 7.656 0.145 RESID 76 (I): N 120.016 120.016 120.445 -0.429 RESID 76 (I): HA 3.429 3.429 3.888 -0.459 RESID 76 (I): CA 66.860 66.860 63.554 3.306 RESID 76 (I): CB 38.710 38.710 36.697 2.013 RESID 76 (I): H 8.250 8.250 7.627 0.623 RESID 77 (Q): N 119.153 119.153 120.103 -0.950 RESID 77 (Q): HA 3.767 3.767 4.070 -0.303 RESID 77 (Q): CA 59.770 59.770 59.029 0.741 RESID 77 (Q): CB 29.080 29.080 28.377 0.703 RESID 77 (Q): H 8.295 8.295 8.283 0.012 RESID 78 (K): N 118.200 118.200 119.808 -1.608 RESID 78 (K): HA 4.154 4.154 4.045 0.109 RESID 78 (K): CA 60.150 60.150 59.536 0.614 RESID 78 (K): CB 33.310 33.310 32.416 0.894 RESID 78 (K): H 7.839 7.839 7.786 0.053 RESID 79 (E): N 120.133 120.133 118.681 1.452 RESID 79 (E): HA 4.142 4.142 3.992 0.150 RESID 79 (E): CA 60.330 60.330 59.471 0.860 RESID 79 (E): CB 30.610 30.610 29.516 1.094 RESID 79 (E): H 7.899 7.899 8.022 -0.123 RESID 80 (Y): N 122.505 122.505 119.521 2.984 RESID 80 (Y): HA 3.942 3.942 4.236 -0.294 RESID 80 (Y): CA 62.760 62.760 61.111 1.649 RESID 80 (Y): CB 39.470 39.470 38.463 1.007 RESID 80 (Y): H 9.023 9.023 7.952 1.071 RESID 81 (D): N 120.497 120.497 119.772 0.725 RESID 81 (D): HA 4.217 4.217 4.438 -0.221 RESID 81 (D): CA 58.100 58.100 57.281 0.819 RESID 81 (D): CB 40.640 40.640 40.934 -0.294 RESID 81 (D): H 9.089 9.089 8.143 0.946 RESID 82 (A): N 122.397 122.397 122.672 -0.275 RESID 82 (A): HA 4.187 4.187 4.107 0.080 RESID 82 (A): CA 55.830 55.830 55.145 0.685 RESID 82 (A): CB 18.920 18.920 18.431 0.489 RESID 82 (A): H 7.636 7.636 8.180 -0.544 RESID 83 (L): N 121.806 121.806 118.591 3.215 RESID 83 (L): HA 4.145 4.145 4.248 -0.103 RESID 83 (L): CA 58.280 58.280 57.475 0.805 RESID 83 (L): CB 42.860 42.860 42.178 0.682 RESID 83 (L): H 7.727 7.727 7.701 0.026 RESID 84 (V): N 123.560 123.560 120.568 2.992 RESID 84 (V): HA 3.305 3.305 3.619 -0.314 RESID 84 (V): CA 68.040 68.040 66.903 1.137 RESID 84 (V): CB 32.190 32.190 31.413 0.776 RESID 84 (V): H 8.560 8.560 7.945 0.615 RESID 85 (K): N 121.398 121.398 120.722 0.676 RESID 85 (K): HA 4.092 4.092 4.048 0.044 RESID 85 (K): CA 60.250 60.250 59.752 0.498 RESID 85 (K): CB 32.760 32.760 32.293 0.467 RESID 85 (K): H 7.956 7.956 8.435 -0.479 RESID 86 (S): N 114.825 114.825 114.869 -0.044 RESID 86 (S): HA 4.298 4.298 4.174 0.124 RESID 86 (S): CA 62.810 62.810 61.682 1.128 RESID 86 (S): CB 63.640 63.640 62.601 1.039 RESID 86 (S): H 8.284 8.284 7.926 0.358 RESID 87 (S): N 118.845 118.845 118.745 0.100 RESID 87 (S): HA 4.269 4.269 3.979 0.290 RESID 87 (S): CA 62.940 62.940 61.962 0.978 RESID 87 (S): CB 63.870 63.870 63.029 0.841 RESID 87 (S): H 8.421 8.421 8.325 0.096 RESID 88 (E): N 124.809 124.809 120.829 3.980 RESID 88 (E): HA 4.052 4.052 3.962 0.090 RESID 88 (E): CA 60.230 60.230 59.441 0.788 RESID 88 (E): CB 30.230 30.230 29.196 1.034 RESID 88 (E): H 8.376 8.376 7.966 0.410 RESID 89 (D): N 122.193 122.193 119.046 3.147 RESID 89 (D): HA 4.411 4.411 4.430 -0.019 RESID 89 (D): CA 57.910 57.910 57.195 0.715 RESID 89 (D): CB 40.580 40.580 40.971 -0.391 RESID 89 (D): H 8.734 8.734 7.786 0.948 RESID 90 (L): N 123.280 123.280 121.540 1.740 RESID 90 (L): HA 4.290 4.290 3.922 0.368 RESID 90 (L): CA 58.560 58.560 57.795 0.765 RESID 90 (L): CB 42.030 42.030 41.893 0.137 RESID 90 (L): H 7.986 7.986 7.128 0.858 RESID 91 (L): N 120.488 120.488 118.668 1.820 RESID 91 (L): HA 3.838 3.838 3.722 0.116 RESID 91 (L): CA 59.200 59.200 58.318 0.882 RESID 91 (L): CB 41.510 41.510 41.028 0.482 RESID 91 (L): H 8.280 8.280 8.017 0.263 RESID 92 (S): N 113.817 113.817 114.396 -0.579 RESID 92 (S): HA 4.235 4.235 4.112 0.123 RESID 92 (S): CA 62.200 62.200 61.397 0.803 RESID 92 (S): CB 63.440 63.440 62.299 1.141 RESID 92 (S): H 8.219 8.219 7.926 0.293 RESID 93 (A): N 124.902 124.902 124.675 0.227 RESID 93 (A): HA 4.166 4.166 4.100 0.066 RESID 93 (A): CA 55.860 55.860 54.888 0.972 RESID 93 (A): CB 18.760 18.760 18.223 0.537 RESID 93 (A): H 7.949 7.949 7.579 0.370 RESID 94 (L): N 120.602 120.602 118.909 1.693 RESID 94 (L): HA 4.067 4.067 3.798 0.269 RESID 94 (L): CA 58.470 58.470 58.230 0.241 RESID 94 (L): CB 42.610 42.610 41.536 1.074 RESID 94 (L): H 8.587 8.587 7.870 0.717 RESID 95 (Q): N 119.525 119.525 118.178 1.347 RESID 95 (Q): HA 4.048 4.048 3.926 0.122 RESID 95 (Q): CA 59.590 59.590 59.502 0.089 RESID 95 (Q): CB 28.840 28.840 28.574 0.266 RESID 95 (Q): H 8.561 8.561 8.623 -0.062 RESID 96 (K): N 121.075 121.075 118.963 2.112 RESID 96 (K): HA 4.137 4.137 4.147 -0.010 RESID 96 (K): CA 60.050 60.050 59.218 0.832 RESID 96 (K): CB 32.940 32.940 31.926 1.014 RESID 96 (K): H 8.003 8.003 7.940 0.063 RESID 97 (K): N 121.415 121.415 120.465 0.950 RESID 97 (K): HA 4.125 4.125 3.995 0.130 RESID 97 (K): CA 59.970 59.970 59.973 -0.003 RESID 97 (K): CB 33.120 33.120 32.529 0.591 RESID 97 (K): H 7.903 7.903 7.701 0.202 RESID 98 (K): N 121.081 121.081 118.256 2.825 RESID 98 (K): HA 3.982 3.982 3.922 0.060 RESID 98 (K): CA 60.010 60.010 59.089 0.921 RESID 98 (K): CB 33.120 33.120 31.993 1.127 RESID 98 (K): H 8.202 8.202 7.865 0.337 RESID 99 (Q): N 119.576 119.576 117.913 1.663 RESID 99 (Q): HA 4.124 4.124 4.094 0.030 RESID 99 (Q): CA 59.810 59.810 57.869 1.941 RESID 99 (Q): CB 28.960 28.960 28.331 0.629 RESID 99 (Q): H 8.125 8.125 7.987 0.138 RESID 100 (Q): N 120.009 120.009 118.475 1.534 RESID 100 (Q): HA 4.121 4.121 4.092 0.029 RESID 100 (Q): CA 59.590 59.590 57.072 2.518 RESID 100 (Q): CB 29.020 29.020 29.336 -0.316 RESID 100 (Q): H 8.341 8.341 7.700 0.641 RESID 101 (E): N 121.718 121.718 116.878 4.840 RESID 101 (E): HA 4.135 4.135 4.079 0.056 RESID 101 (E): CA 60.430 60.430 57.669 2.761 RESID 101 (E): CB 30.140 30.140 29.620 0.520 RESID 101 (E): H 8.275 8.275 7.882 0.393 RESID 102 (E): N 121.412 121.412 119.523 1.889 RESID 102 (E): HA 4.116 4.116 4.438 -0.322 RESID 102 (E): CA 59.960 59.960 56.385 3.575 RESID 102 (E): CB 30.290 30.290 30.171 0.119 RESID 102 (E): H 8.330 8.330 8.633 -0.303 N HA C CA CB H RESID 18 (P): ----- -0.258 ----- 1.851 -0.312 ----- RESID 19 (G): ----- ----- ----- 0.914 ----- ----- RESID 20 (S): ----- -0.430 ----- 2.704 0.934 ----- RESID 21 (L): -0.441 0.115 ----- -0.256 1.170 -0.139 RESID 22 (V): 1.202 0.071 ----- -0.793 1.124 -0.321 RESID 23 (K): 2.659 0.053 ----- -0.864 0.125 0.227 RESID 24 (V): 3.401 0.277 ----- 0.333 1.137 0.144 RESID 25 (G): 0.941 ----- ----- 0.330 ----- 0.101 RESID 26 (T): -2.818 0.236 ----- -0.637 1.111 0.016 RESID 27 (L): 1.402 0.199 ----- 0.542 1.235 0.126 RESID 28 (K): -1.343 0.121 ----- 0.368 0.706 0.115 RESID 29 (K): 0.209 0.205 ----- 0.064 0.620 0.034 RESID 30 (R): -1.367 0.263 ----- 0.589 0.958 0.230 RESID 31 (L): -1.737 0.438 ----- 0.101 -0.240 -0.409 RESID 32 (D): 1.859 0.235 ----- 0.440 0.200 0.130 RESID 33 (K): -0.469 0.212 ----- -0.224 0.478 0.176 RESID 34 (F): 0.910 0.026 ----- 1.330 1.272 0.528 RESID 35 (N): -0.357 0.028 ----- 0.713 0.987 0.082 RESID 36 (E): -0.400 0.078 ----- 0.094 0.695 0.278 RESID 37 (V): 0.064 0.139 ----- -0.630 1.054 -0.149 RESID 38 (V): -0.873 0.025 ----- 0.688 1.834 -0.167 RESID 39 (S): -1.808 0.123 ----- 0.501 0.869 -0.610 RESID 40 (A): 0.945 0.173 ----- -1.057 1.688 -0.213 RESID 41 (L): 2.771 0.207 ----- -0.187 0.725 -0.089 RESID 42 (K): ----- 0.360 ----- -0.628 3.240 ----- RESID 43 (D): 0.186 0.212 ----- -0.701 2.239 0.300 RESID 44 (G): -3.768 ----- ----- 0.931 ----- -0.183 RESID 45 (K): 0.121 -0.340 ----- 1.622 0.125 -0.132 RESID 46 (P): ----- 0.058 ----- 1.103 0.338 ----- RESID 47 (E): 0.265 0.090 ----- 0.344 0.649 -0.569 RESID 48 (V): 1.162 0.264 ----- 0.012 1.021 0.368 RESID 49 (N): 1.846 0.025 ----- 0.577 0.494 0.114 RESID 50 (R): -0.009 -0.018 ----- 1.128 0.928 -0.250 RESID 51 (Q): -0.015 -0.172 ----- 1.098 0.724 -0.060 RESID 52 (I): 2.327 -0.254 ----- 0.591 1.478 -0.636 RESID 53 (K): 0.189 0.179 ----- -0.361 -0.369 0.220 RESID 54 (N): -1.098 0.018 ----- 0.867 0.795 0.287 RESID 55 (L): 2.852 0.165 ----- 0.626 0.502 -0.772 RESID 56 (E): 1.944 -0.271 ----- 1.760 0.823 0.476 RESID 57 (I): -0.542 0.042 ----- 2.386 2.596 0.746 RESID 58 (S): 2.291 0.265 ----- 0.906 0.383 0.451 RESID 59 (I): 4.288 0.075 ----- 1.353 1.325 0.436 RESID 60 (D): 1.696 0.121 ----- 0.203 0.433 0.186 RESID 61 (A): 1.168 0.116 ----- 0.667 0.149 0.637 RESID 62 (L): 2.244 0.438 ----- -0.141 -0.684 0.112 RESID 63 (M): 1.514 0.010 ----- 1.665 2.189 0.444 RESID 64 (A): 0.211 0.024 ----- 1.208 0.456 0.069 RESID 65 (K): 3.721 -0.249 ----- 1.759 0.870 0.213 RESID 66 (I): 2.736 -0.214 ----- 3.368 1.810 0.145 RESID 67 (K): -1.171 -0.221 ----- 1.580 -0.041 -0.205 RESID 68 (S): -4.150 0.042 ----- 1.008 2.171 -0.196 RESID 69 (T): 4.276 0.268 ----- 0.541 1.760 0.678 RESID 70 (M): -0.977 0.173 ----- 1.016 1.008 -0.306 RESID 71 (M): 0.669 0.221 ----- 1.458 4.710 0.344 RESID 72 (T): -4.122 0.010 ----- -0.403 1.866 0.286 RESID 73 (R): -4.147 -0.012 ----- 0.250 -0.011 0.068 RESID 74 (E): 0.591 -0.007 ----- 0.672 0.822 -0.021 RESID 75 (Q): 2.588 -0.122 ----- 0.813 0.687 0.145 RESID 76 (I): -0.429 -0.459 ----- 3.306 2.013 0.623 RESID 77 (Q): -0.950 -0.303 ----- 0.741 0.703 0.012 RESID 78 (K): -1.608 0.109 ----- 0.614 0.894 0.053 RESID 79 (E): 1.452 0.150 ----- 0.860 1.094 -0.123 RESID 80 (Y): 2.984 -0.294 ----- 1.649 1.007 1.071 RESID 81 (D): 0.725 -0.221 ----- 0.819 -0.294 0.946 RESID 82 (A): -0.275 0.080 ----- 0.685 0.489 -0.544 RESID 83 (L): 3.215 -0.103 ----- 0.805 0.682 0.026 RESID 84 (V): 2.992 -0.314 ----- 1.137 0.776 0.615 RESID 85 (K): 0.676 0.044 ----- 0.498 0.467 -0.479 RESID 86 (S): -0.044 0.124 ----- 1.128 1.039 0.358 RESID 87 (S): 0.100 0.290 ----- 0.978 0.841 0.096 RESID 88 (E): 3.980 0.090 ----- 0.788 1.034 0.410 RESID 89 (D): 3.147 -0.019 ----- 0.715 -0.391 0.948 RESID 90 (L): 1.740 0.368 ----- 0.765 0.137 0.858 RESID 91 (L): 1.820 0.116 ----- 0.882 0.482 0.263 RESID 92 (S): -0.579 0.123 ----- 0.803 1.141 0.293 RESID 93 (A): 0.227 0.066 ----- 0.972 0.537 0.370 RESID 94 (L): 1.693 0.269 ----- 0.241 1.074 0.717 RESID 95 (Q): 1.347 0.122 ----- 0.089 0.266 -0.062 RESID 96 (K): 2.112 -0.010 ----- 0.832 1.014 0.063 RESID 97 (K): 0.950 0.130 ----- -0.003 0.591 0.202 RESID 98 (K): 2.825 0.060 ----- 0.921 1.127 0.337 RESID 99 (Q): 1.663 0.030 ----- 1.941 0.629 0.138 RESID 100 (Q): 1.534 0.029 ----- 2.518 -0.316 0.641 RESID 101 (E): 4.840 0.056 ----- 2.761 0.520 0.393 RESID 102 (E): 1.889 -0.322 ----- 3.575 0.119 -0.303 DATA CS_STAT_INFO N RMS: 2.070 ppm Count: 81 Average Difference: -0.767 +/- 1.935 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 90 Average Difference: -0.061 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 86 Average Difference: -0.792 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 82 Average Difference: -0.872 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 81 Average Difference: -0.137 +/- 0.378 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 109.434 0.922 RESID 17 (G): CA 45.610 45.610 44.620 0.990 RESID 17 (G): H 8.065 8.065 8.536 -0.471 RESID 18 (P): HA 4.393 4.393 4.521 -0.128 RESID 18 (P): CA 64.670 64.670 62.821 1.849 RESID 18 (P): CB 32.700 32.700 30.489 2.211 RESID 19 (G): CA 46.730 46.730 45.743 0.987 RESID 20 (S): HA 4.192 4.192 4.608 -0.416 RESID 20 (S): CA 60.960 60.960 59.517 1.443 RESID 20 (S): CB 64.250 64.250 63.511 0.739 RESID 21 (L): N 122.731 122.731 121.658 1.073 RESID 21 (L): HA 4.120 4.120 3.954 0.166 RESID 21 (L): CA 57.720 57.720 57.919 -0.198 RESID 21 (L): CB 42.970 42.970 41.740 1.230 RESID 21 (L): H 8.052 8.052 8.393 -0.341 RESID 22 (V): N 119.948 119.948 118.047 1.901 RESID 22 (V): HA 3.753 3.753 3.638 0.115 RESID 22 (V): CA 65.350 65.350 65.989 -0.639 RESID 22 (V): CB 32.600 32.600 31.475 1.125 RESID 22 (V): H 7.676 7.676 8.244 -0.568 RESID 23 (K): N 122.400 122.400 119.457 2.943 RESID 23 (K): HA 4.187 4.187 4.015 0.172 RESID 23 (K): CA 58.830 58.830 59.664 -0.834 RESID 23 (K): CB 32.560 32.560 32.070 0.490 RESID 23 (K): H 7.830 7.830 7.380 0.450 RESID 24 (V): N 121.205 121.205 119.173 2.032 RESID 24 (V): HA 3.826 3.826 3.788 0.038 RESID 24 (V): CA 66.860 66.860 66.521 0.339 RESID 24 (V): CB 32.450 32.450 31.535 0.915 RESID 24 (V): H 8.194 8.194 7.842 0.352 RESID 25 (G): N 107.900 107.900 106.624 1.276 RESID 25 (G): CA 47.660 47.660 47.534 0.126 RESID 25 (G): H 8.446 8.446 8.442 0.004 RESID 26 (T): N 116.800 116.800 119.371 -2.571 RESID 26 (T): HA 4.109 4.109 3.977 0.132 RESID 26 (T): CA 66.300 66.300 66.200 0.100 RESID 26 (T): CB 69.690 69.690 68.330 1.360 RESID 26 (T): H 7.992 7.992 7.913 0.079 RESID 27 (L): N 123.983 123.983 122.626 1.357 RESID 27 (L): HA 4.127 4.127 3.998 0.129 RESID 27 (L): CA 58.470 58.470 57.933 0.537 RESID 27 (L): CB 42.810 42.810 41.578 1.232 RESID 27 (L): H 7.934 7.934 8.080 -0.146 RESID 28 (K): N 117.513 117.513 118.985 -1.472 RESID 28 (K): HA 3.903 3.903 3.852 0.051 RESID 28 (K): CA 60.150 60.150 59.715 0.435 RESID 28 (K): CB 32.730 32.730 32.024 0.706 RESID 28 (K): H 7.824 7.824 7.812 0.012 RESID 29 (K): N 119.275 119.275 119.092 0.183 RESID 29 (K): HA 4.151 4.151 3.979 0.172 RESID 29 (K): CA 59.460 59.460 59.313 0.147 RESID 29 (K): CB 32.750 32.750 32.167 0.583 RESID 29 (K): H 7.685 7.685 7.693 -0.008 RESID 30 (R): N 119.090 119.090 120.546 -1.456 RESID 30 (R): HA 4.060 4.060 3.732 0.328 RESID 30 (R): CA 59.030 59.030 59.021 0.009 RESID 30 (R): CB 30.510 30.510 29.824 0.686 RESID 30 (R): H 7.709 7.709 7.530 0.179 RESID 31 (L): N 118.473 118.473 120.874 -2.401 RESID 31 (L): HA 3.977 3.977 3.964 0.013 RESID 31 (L): CA 58.080 58.080 58.127 -0.047 RESID 31 (L): CB 41.320 41.320 41.727 -0.408 RESID 31 (L): H 7.595 7.595 8.186 -0.591 RESID 32 (D): N 120.020 120.020 118.766 1.254 RESID 32 (D): HA 4.439 4.439 4.261 0.178 RESID 32 (D): CA 57.980 57.980 57.641 0.339 RESID 32 (D): CB 40.880 40.880 40.327 0.554 RESID 32 (D): H 7.858 7.858 7.778 0.080 RESID 33 (K): N 119.708 119.708 120.519 -0.811 RESID 33 (K): HA 4.198 4.198 3.970 0.228 RESID 33 (K): CA 58.470 58.470 58.732 -0.262 RESID 33 (K): CB 32.190 32.190 31.708 0.482 RESID 33 (K): H 7.564 7.564 7.380 0.184 RESID 34 (F): N 118.256 118.256 117.568 0.688 RESID 34 (F): HA 4.251 4.251 4.205 0.046 RESID 34 (F): CA 60.710 60.710 60.164 0.546 RESID 34 (F): CB 38.750 38.750 37.710 1.040 RESID 34 (F): H 7.884 7.884 7.356 0.528 RESID 35 (N): N 117.779 117.779 117.950 -0.171 RESID 35 (N): HA 4.460 4.460 4.415 0.045 RESID 35 (N): CA 57.350 57.350 56.992 0.358 RESID 35 (N): CB 39.000 39.000 38.184 0.816 RESID 35 (N): H 8.054 8.054 7.973 0.081 RESID 36 (E): N 120.312 120.312 120.660 -0.348 RESID 36 (E): HA 4.106 4.106 4.071 0.035 RESID 36 (E): CA 59.770 59.770 59.718 0.052 RESID 36 (E): CB 30.510 30.510 29.735 0.775 RESID 36 (E): H 7.983 7.983 7.792 0.191 RESID 37 (V): N 119.756 119.756 119.297 0.459 RESID 37 (V): HA 3.842 3.842 3.759 0.083 RESID 37 (V): CA 66.110 66.110 66.363 -0.253 RESID 37 (V): CB 32.680 32.680 31.434 1.246 RESID 37 (V): H 7.670 7.670 7.950 -0.280 RESID 38 (V): N 118.300 118.300 118.429 -0.129 RESID 38 (V): HA 3.677 3.677 3.846 -0.169 RESID 38 (V): CA 66.550 66.550 64.576 1.974 RESID 38 (V): CB 32.480 32.480 30.804 1.676 RESID 38 (V): H 8.159 8.159 8.467 -0.308 RESID 39 (S): N 113.952 113.952 116.715 -2.763 RESID 39 (S): HA 4.170 4.170 4.063 0.107 RESID 39 (S): CA 61.880 61.880 61.032 0.848 RESID 39 (S): CB 63.740 63.740 63.015 0.725 RESID 39 (S): H 7.773 7.773 8.371 -0.598 RESID 40 (A): N 122.572 122.572 121.803 0.769 RESID 40 (A): HA 4.425 4.425 4.181 0.244 RESID 40 (A): CA 52.880 52.880 53.963 -1.083 RESID 40 (A): CB 20.450 20.450 19.080 1.370 RESID 40 (A): H 7.436 7.436 7.698 -0.262 RESID 41 (L): N 120.677 120.677 114.329 6.348 RESID 41 (L): HA 4.381 4.381 4.668 -0.287 RESID 41 (L): CA 55.860 55.860 53.832 2.028 RESID 41 (L): CB 43.190 43.190 41.501 1.689 RESID 41 (L): H 7.499 7.499 7.382 0.117 RESID 42 (K): HA 4.285 4.285 3.959 0.326 RESID 42 (K): CA 58.250 58.250 58.678 -0.428 RESID 42 (K): CB 33.870 33.870 32.439 1.431 RESID 43 (D): N 120.989 120.989 117.948 3.041 RESID 43 (D): HA 4.801 4.801 4.439 0.362 RESID 43 (D): CA 54.560 54.560 55.404 -0.844 RESID 43 (D): CB 43.440 43.440 39.987 3.453 RESID 43 (D): H 8.513 8.513 7.923 0.590 RESID 44 (G): N 108.379 108.379 113.395 -5.016 RESID 44 (G): CA 46.540 46.540 45.210 1.330 RESID 44 (G): H 8.425 8.425 8.318 0.107 RESID 45 (K): N 119.932 119.932 120.512 -0.580 RESID 45 (K): HA 4.079 4.079 4.418 -0.339 RESID 45 (K): CA 60.520 60.520 59.072 1.448 RESID 45 (K): CB 31.070 31.070 30.981 0.089 RESID 45 (K): H 8.269 8.269 7.858 0.411 RESID 46 (P): HA 4.308 4.308 4.185 0.123 RESID 46 (P): CA 67.040 67.040 66.033 1.007 RESID 46 (P): CB 31.820 31.820 31.232 0.588 RESID 47 (E): N 118.526 118.526 117.721 0.805 RESID 47 (E): HA 4.133 4.133 4.011 0.122 RESID 47 (E): CA 60.170 60.170 59.505 0.665 RESID 47 (E): CB 29.910 29.910 29.357 0.553 RESID 47 (E): H 8.189 8.189 8.329 -0.140 RESID 48 (V): N 120.183 120.183 119.503 0.680 RESID 48 (V): HA 3.912 3.912 3.580 0.332 RESID 48 (V): CA 66.300 66.300 65.979 0.321 RESID 48 (V): CB 32.360 32.360 31.162 1.198 RESID 48 (V): H 7.744 7.744 7.421 0.323 RESID 49 (N): N 119.700 119.700 117.465 2.235 RESID 49 (N): HA 4.450 4.450 4.386 0.064 RESID 49 (N): CA 57.050 57.050 56.487 0.563 RESID 49 (N): CB 38.650 38.650 38.290 0.360 RESID 49 (N): H 8.582 8.582 8.488 0.094 RESID 50 (R): N 121.009 121.009 121.098 -0.089 RESID 50 (R): HA 4.137 4.137 4.025 0.112 RESID 50 (R): CA 59.770 59.770 59.615 0.155 RESID 50 (R): CB 30.770 30.770 30.220 0.550 RESID 50 (R): H 7.848 7.848 7.835 0.013 RESID 51 (Q): N 119.394 119.394 119.372 0.022 RESID 51 (Q): HA 4.063 4.063 4.091 -0.028 RESID 51 (Q): CA 60.010 60.010 59.078 0.932 RESID 51 (Q): CB 29.770 29.770 28.893 0.877 RESID 51 (Q): H 7.685 7.685 7.719 -0.034 RESID 52 (I): N 122.006 122.006 119.618 2.388 RESID 52 (I): HA 3.454 3.454 3.670 -0.216 RESID 52 (I): CA 66.300 66.300 65.119 1.181 RESID 52 (I): CB 38.900 38.900 37.570 1.330 RESID 52 (I): H 8.293 8.293 8.849 -0.556 RESID 53 (K): N 121.163 121.163 121.088 0.075 RESID 53 (K): HA 4.171 4.171 4.007 0.164 RESID 53 (K): CA 59.050 59.050 59.836 -0.786 RESID 53 (K): CB 31.930 31.930 32.339 -0.409 RESID 53 (K): H 8.169 8.169 7.819 0.350 RESID 54 (N): N 117.219 117.219 118.601 -1.382 RESID 54 (N): HA 4.483 4.483 4.388 0.095 RESID 54 (N): CA 56.610 56.610 56.151 0.459 RESID 54 (N): CB 38.440 38.440 38.015 0.425 RESID 54 (N): H 8.171 8.171 7.862 0.309 RESID 55 (L): N 123.907 123.907 121.014 2.893 RESID 55 (L): HA 4.205 4.205 4.042 0.163 RESID 55 (L): CA 58.840 58.840 58.901 -0.062 RESID 55 (L): CB 42.070 42.070 41.722 0.348 RESID 55 (L): H 7.702 7.702 8.067 -0.365 RESID 56 (E): N 121.779 121.779 120.236 1.543 RESID 56 (E): HA 3.702 3.702 3.964 -0.262 RESID 56 (E): CA 61.450 61.450 59.897 1.553 RESID 56 (E): CB 30.330 30.330 29.724 0.606 RESID 56 (E): H 8.442 8.442 7.829 0.613 RESID 57 (I): N 119.133 119.133 120.014 -0.881 RESID 57 (I): HA 3.883 3.883 3.719 0.164 RESID 57 (I): CA 65.550 65.550 65.254 0.296 RESID 57 (I): CB 38.950 38.950 37.893 1.057 RESID 57 (I): H 8.531 8.531 8.428 0.103 RESID 58 (S): N 118.622 118.622 116.420 2.202 RESID 58 (S): HA 4.322 4.322 4.102 0.220 RESID 58 (S): CA 62.940 62.940 62.588 0.352 RESID 58 (S): CB 63.500 63.500 63.080 0.420 RESID 58 (S): H 8.027 8.027 7.895 0.132 RESID 59 (I): N 126.416 126.416 122.139 4.277 RESID 59 (I): HA 3.628 3.628 3.647 -0.019 RESID 59 (I): CA 66.910 66.910 65.718 1.192 RESID 59 (I): CB 39.160 39.160 37.645 1.515 RESID 59 (I): H 8.543 8.543 8.657 -0.114 RESID 60 (D): N 121.563 121.563 119.681 1.882 RESID 60 (D): HA 4.407 4.407 4.308 0.099 RESID 60 (D): CA 58.280 58.280 57.837 0.443 RESID 60 (D): CB 40.760 40.760 40.646 0.114 RESID 60 (D): H 8.406 8.406 7.997 0.409 RESID 61 (A): N 123.500 123.500 122.713 0.787 RESID 61 (A): HA 4.202 4.202 4.061 0.141 RESID 61 (A): CA 55.710 55.710 55.099 0.611 RESID 61 (A): CB 18.660 18.660 18.438 0.222 RESID 61 (A): H 8.538 8.538 7.977 0.561 RESID 62 (L): N 121.942 121.942 120.071 1.871 RESID 62 (L): HA 4.294 4.294 3.934 0.360 RESID 62 (L): CA 58.660 58.660 58.593 0.067 RESID 62 (L): CB 41.140 41.140 41.860 -0.720 RESID 62 (L): H 7.801 7.801 7.786 0.015 RESID 63 (M): N 118.068 118.068 118.670 -0.602 RESID 63 (M): HA 3.945 3.945 3.873 0.072 RESID 63 (M): CA 60.330 60.330 59.285 1.045 RESID 63 (M): CB 33.110 33.110 32.460 0.650 RESID 63 (M): H 8.261 8.261 7.819 0.442 RESID 64 (A): N 120.428 120.428 117.996 2.432 RESID 64 (A): HA 4.101 4.101 4.017 0.084 RESID 64 (A): CA 55.770 55.770 54.787 0.983 RESID 64 (A): CB 18.770 18.770 18.292 0.478 RESID 64 (A): H 8.045 8.045 7.844 0.201 RESID 65 (K): N 121.947 121.947 117.578 4.369 RESID 65 (K): HA 4.039 4.039 4.215 -0.176 RESID 65 (K): CA 60.520 60.520 58.771 1.749 RESID 65 (K): CB 33.680 33.680 32.664 1.016 RESID 65 (K): H 8.063 8.063 7.712 0.351 RESID 66 (I): N 121.189 121.189 119.055 2.134 RESID 66 (I): HA 3.750 3.750 3.930 -0.180 RESID 66 (I): CA 65.740 65.740 63.242 2.498 RESID 66 (I): CB 39.120 39.120 37.133 1.987 RESID 66 (I): H 8.437 8.437 8.350 0.087 RESID 67 (K): N 117.119 117.119 118.139 -1.020 RESID 67 (K): HA 4.136 4.136 4.372 -0.236 RESID 67 (K): CA 59.210 59.210 56.499 2.711 RESID 67 (K): CB 33.680 33.680 33.021 0.659 RESID 67 (K): H 7.622 7.622 7.768 -0.146 RESID 68 (S): N 111.824 111.824 113.305 -1.481 RESID 68 (S): HA 4.602 4.602 4.647 -0.045 RESID 68 (S): CA 59.960 59.960 58.452 1.508 RESID 68 (S): CB 65.750 65.750 64.084 1.666 RESID 68 (S): H 7.750 7.750 7.537 0.213 RESID 69 (T): N 115.916 115.916 112.902 3.014 RESID 69 (T): HA 4.596 4.596 4.453 0.143 RESID 69 (T): CA 62.460 62.460 61.422 1.038 RESID 69 (T): CB 71.650 71.650 70.056 1.594 RESID 69 (T): H 7.972 7.972 7.623 0.349 RESID 70 (M): N 121.343 121.343 123.037 -1.694 RESID 70 (M): HA 4.551 4.551 4.624 -0.073 RESID 70 (M): CA 56.050 56.050 54.314 1.736 RESID 70 (M): CB 32.500 32.500 31.655 0.845 RESID 70 (M): H 8.306 8.306 8.769 -0.463 RESID 71 (M): N 123.196 123.196 121.309 1.887 RESID 71 (M): HA 4.706 4.706 4.249 0.457 RESID 71 (M): CA 55.860 55.860 56.732 -0.872 RESID 71 (M): CB 37.620 37.620 33.199 4.421 RESID 71 (M): H 8.114 8.114 7.508 0.606 RESID 72 (T): N 113.158 113.158 118.667 -5.509 RESID 72 (T): HA 4.483 4.483 4.434 0.049 RESID 72 (T): CA 61.080 61.080 62.357 -1.277 RESID 72 (T): CB 71.670 71.670 70.145 1.525 RESID 72 (T): H 8.486 8.486 8.443 0.043 RESID 73 (R): N 121.911 121.911 124.954 -3.043 RESID 73 (R): HA 3.909 3.909 3.993 -0.084 RESID 73 (R): CA 60.520 60.520 59.537 0.983 RESID 73 (R): CB 30.330 30.330 29.705 0.625 RESID 73 (R): H 8.961 8.961 8.783 0.178 RESID 74 (E): N 118.955 118.955 118.543 0.412 RESID 74 (E): HA 4.032 4.032 4.003 0.029 RESID 74 (E): CA 60.890 60.890 60.188 0.702 RESID 74 (E): CB 29.960 29.960 29.112 0.848 RESID 74 (E): H 8.833 8.833 8.831 0.002 RESID 75 (Q): N 121.077 121.077 118.502 2.575 RESID 75 (Q): HA 3.990 3.990 4.117 -0.127 RESID 75 (Q): CA 59.400 59.400 58.597 0.803 RESID 75 (Q): CB 29.390 29.390 28.644 0.746 RESID 75 (Q): H 7.801 7.801 7.617 0.184 RESID 76 (I): N 120.016 120.016 119.082 0.934 RESID 76 (I): HA 3.429 3.429 3.878 -0.449 RESID 76 (I): CA 66.860 66.860 63.357 3.503 RESID 76 (I): CB 38.710 38.710 36.718 1.992 RESID 76 (I): H 8.250 8.250 7.630 0.620 RESID 77 (Q): N 119.153 119.153 120.408 -1.255 RESID 77 (Q): HA 3.767 3.767 4.006 -0.239 RESID 77 (Q): CA 59.770 59.770 58.904 0.866 RESID 77 (Q): CB 29.080 29.080 28.203 0.878 RESID 77 (Q): H 8.295 8.295 8.278 0.017 RESID 78 (K): N 118.200 118.200 120.003 -1.803 RESID 78 (K): HA 4.154 4.154 4.008 0.146 RESID 78 (K): CA 60.150 60.150 59.483 0.667 RESID 78 (K): CB 33.310 33.310 32.316 0.994 RESID 78 (K): H 7.839 7.839 7.803 0.036 RESID 79 (E): N 120.133 120.133 119.239 0.894 RESID 79 (E): HA 4.142 4.142 3.993 0.149 RESID 79 (E): CA 60.330 60.330 59.836 0.494 RESID 79 (E): CB 30.610 30.610 29.601 1.009 RESID 79 (E): H 7.899 7.899 8.015 -0.116 RESID 80 (Y): N 122.505 122.505 119.213 3.292 RESID 80 (Y): HA 3.942 3.942 4.216 -0.274 RESID 80 (Y): CA 62.760 62.760 61.726 1.034 RESID 80 (Y): CB 39.470 39.470 38.491 0.979 RESID 80 (Y): H 9.023 9.023 8.038 0.985 RESID 81 (D): N 120.497 120.497 119.409 1.088 RESID 81 (D): HA 4.217 4.217 4.324 -0.107 RESID 81 (D): CA 58.100 58.100 57.617 0.483 RESID 81 (D): CB 40.640 40.640 40.718 -0.078 RESID 81 (D): H 9.089 9.089 7.823 1.266 RESID 82 (A): N 122.397 122.397 122.354 0.043 RESID 82 (A): HA 4.187 4.187 4.009 0.178 RESID 82 (A): CA 55.830 55.830 55.271 0.559 RESID 82 (A): CB 18.920 18.920 18.618 0.302 RESID 82 (A): H 7.636 7.636 8.277 -0.641 RESID 83 (L): N 121.806 121.806 118.124 3.682 RESID 83 (L): HA 4.145 4.145 4.061 0.084 RESID 83 (L): CA 58.280 58.280 57.601 0.679 RESID 83 (L): CB 42.860 42.860 41.747 1.113 RESID 83 (L): H 7.727 7.727 7.665 0.062 RESID 84 (V): N 123.560 123.560 120.245 3.315 RESID 84 (V): HA 3.305 3.305 3.597 -0.292 RESID 84 (V): CA 68.040 68.040 66.598 1.442 RESID 84 (V): CB 32.190 32.190 30.804 1.386 RESID 84 (V): H 8.560 8.560 7.757 0.803 RESID 85 (K): N 121.398 121.398 120.619 0.779 RESID 85 (K): HA 4.092 4.092 4.045 0.047 RESID 85 (K): CA 60.250 60.250 59.889 0.361 RESID 85 (K): CB 32.760 32.760 32.200 0.560 RESID 85 (K): H 7.956 7.956 8.496 -0.540 RESID 86 (S): N 114.825 114.825 116.188 -1.363 RESID 86 (S): HA 4.298 4.298 4.176 0.122 RESID 86 (S): CA 62.810 62.810 61.286 1.524 RESID 86 (S): CB 63.640 63.640 63.009 0.631 RESID 86 (S): H 8.284 8.284 7.932 0.352 RESID 87 (S): N 118.845 118.845 116.990 1.855 RESID 87 (S): HA 4.269 4.269 4.007 0.262 RESID 87 (S): CA 62.940 62.940 61.184 1.756 RESID 87 (S): CB 63.870 63.870 62.853 1.017 RESID 87 (S): H 8.421 8.421 8.226 0.195 RESID 88 (E): N 124.809 124.809 120.669 4.140 RESID 88 (E): HA 4.052 4.052 3.891 0.161 RESID 88 (E): CA 60.230 60.230 59.957 0.273 RESID 88 (E): CB 30.230 30.230 29.462 0.768 RESID 88 (E): H 8.376 8.376 7.885 0.491 RESID 89 (D): N 122.193 122.193 119.356 2.837 RESID 89 (D): HA 4.411 4.411 4.451 -0.040 RESID 89 (D): CA 57.910 57.910 56.655 1.255 RESID 89 (D): CB 40.580 40.580 40.789 -0.209 RESID 89 (D): H 8.734 8.734 7.793 0.941 RESID 90 (L): N 123.280 123.280 121.505 1.775 RESID 90 (L): HA 4.290 4.290 4.052 0.238 RESID 90 (L): CA 58.560 58.560 57.449 1.111 RESID 90 (L): CB 42.030 42.030 42.053 -0.023 RESID 90 (L): H 7.986 7.986 7.066 0.920 RESID 91 (L): N 120.488 120.488 119.004 1.484 RESID 91 (L): HA 3.838 3.838 3.748 0.090 RESID 91 (L): CA 59.200 59.200 58.370 0.830 RESID 91 (L): CB 41.510 41.510 41.002 0.508 RESID 91 (L): H 8.280 8.280 8.115 0.165 RESID 92 (S): N 113.817 113.817 114.840 -1.023 RESID 92 (S): HA 4.235 4.235 4.105 0.130 RESID 92 (S): CA 62.200 62.200 61.803 0.397 RESID 92 (S): CB 63.440 63.440 62.685 0.755 RESID 92 (S): H 8.219 8.219 7.939 0.280 RESID 93 (A): N 124.902 124.902 123.993 0.909 RESID 93 (A): HA 4.166 4.166 4.055 0.111 RESID 93 (A): CA 55.860 55.860 54.759 1.101 RESID 93 (A): CB 18.760 18.760 18.440 0.320 RESID 93 (A): H 7.949 7.949 7.706 0.243 RESID 94 (L): N 120.602 120.602 120.731 -0.129 RESID 94 (L): HA 4.067 4.067 3.881 0.186 RESID 94 (L): CA 58.470 58.470 58.481 -0.011 RESID 94 (L): CB 42.610 42.610 41.877 0.733 RESID 94 (L): H 8.587 8.587 8.120 0.467 RESID 95 (Q): N 119.525 119.525 117.903 1.622 RESID 95 (Q): HA 4.048 4.048 3.892 0.156 RESID 95 (Q): CA 59.590 59.590 59.670 -0.080 RESID 95 (Q): CB 28.840 28.840 28.613 0.227 RESID 95 (Q): H 8.561 8.561 8.401 0.160 RESID 96 (K): N 121.075 121.075 118.271 2.804 RESID 96 (K): HA 4.137 4.137 3.994 0.143 RESID 96 (K): CA 60.050 60.050 58.897 1.153 RESID 96 (K): CB 32.940 32.940 31.991 0.949 RESID 96 (K): H 8.003 8.003 7.773 0.230 RESID 97 (K): N 121.415 121.415 120.485 0.930 RESID 97 (K): HA 4.125 4.125 3.927 0.198 RESID 97 (K): CA 59.970 59.970 60.157 -0.187 RESID 97 (K): CB 33.120 33.120 32.285 0.835 RESID 97 (K): H 7.903 7.903 7.832 0.071 RESID 98 (K): N 121.081 121.081 118.983 2.098 RESID 98 (K): HA 3.982 3.982 4.057 -0.075 RESID 98 (K): CA 60.010 60.010 59.303 0.706 RESID 98 (K): CB 33.120 33.120 32.246 0.874 RESID 98 (K): H 8.202 8.202 7.687 0.515 RESID 99 (Q): N 119.576 119.576 117.238 2.338 RESID 99 (Q): HA 4.124 4.124 4.125 -0.001 RESID 99 (Q): CA 59.810 59.810 58.106 1.704 RESID 99 (Q): CB 28.960 28.960 28.493 0.467 RESID 99 (Q): H 8.125 8.125 7.884 0.241 RESID 100 (Q): N 120.009 120.009 117.390 2.619 RESID 100 (Q): HA 4.121 4.121 4.120 0.001 RESID 100 (Q): CA 59.590 59.590 57.057 2.533 RESID 100 (Q): CB 29.020 29.020 29.514 -0.494 RESID 100 (Q): H 8.341 8.341 7.690 0.651 RESID 101 (E): N 121.718 121.718 116.212 5.506 RESID 101 (E): HA 4.135 4.135 3.998 0.137 RESID 101 (E): CA 60.430 60.430 57.313 3.117 RESID 101 (E): CB 30.140 30.140 29.671 0.469 RESID 101 (E): H 8.275 8.275 7.932 0.343 RESID 102 (E): N 121.412 121.412 121.017 0.395 RESID 102 (E): HA 4.116 4.116 4.154 -0.038 RESID 102 (E): CA 59.960 59.960 58.496 1.464 RESID 102 (E): CB 30.290 30.290 30.159 0.131 RESID 102 (E): H 8.330 8.330 8.638 -0.308 N HA C CA CB H RESID 18 (P): ----- -0.128 ----- 1.849 2.211 ----- RESID 19 (G): ----- ----- ----- 0.987 ----- ----- RESID 20 (S): ----- -0.416 ----- 1.443 0.739 ----- RESID 21 (L): 1.073 0.166 ----- -0.198 1.230 -0.341 RESID 22 (V): 1.901 0.115 ----- -0.639 1.125 -0.568 RESID 23 (K): 2.943 0.172 ----- -0.834 0.490 0.450 RESID 24 (V): 2.032 0.038 ----- 0.339 0.915 0.352 RESID 25 (G): 1.276 ----- ----- 0.126 ----- 0.004 RESID 26 (T): -2.571 0.132 ----- 0.100 1.360 0.079 RESID 27 (L): 1.357 0.129 ----- 0.537 1.232 -0.146 RESID 28 (K): -1.472 0.051 ----- 0.435 0.706 0.012 RESID 29 (K): 0.183 0.172 ----- 0.147 0.583 -0.008 RESID 30 (R): -1.456 0.328 ----- 0.009 0.686 0.179 RESID 31 (L): -2.401 0.013 ----- -0.047 -0.408 -0.591 RESID 32 (D): 1.254 0.178 ----- 0.339 0.554 0.080 RESID 33 (K): -0.811 0.228 ----- -0.262 0.482 0.184 RESID 34 (F): 0.688 0.046 ----- 0.546 1.040 0.528 RESID 35 (N): -0.171 0.045 ----- 0.358 0.816 0.081 RESID 36 (E): -0.348 0.035 ----- 0.052 0.775 0.191 RESID 37 (V): 0.459 0.083 ----- -0.253 1.246 -0.280 RESID 38 (V): -0.129 -0.169 ----- 1.974 1.676 -0.308 RESID 39 (S): -2.763 0.107 ----- 0.848 0.725 -0.598 RESID 40 (A): 0.769 0.244 ----- -1.083 1.370 -0.262 RESID 41 (L): 6.348 -0.287 ----- 2.028 1.689 0.117 RESID 42 (K): ----- 0.326 ----- -0.428 1.431 ----- RESID 43 (D): 3.041 0.362 ----- -0.844 3.453 0.590 RESID 44 (G): -5.016 ----- ----- 1.330 ----- 0.107 RESID 45 (K): -0.580 -0.339 ----- 1.448 0.089 0.411 RESID 46 (P): ----- 0.123 ----- 1.007 0.588 ----- RESID 47 (E): 0.805 0.122 ----- 0.665 0.553 -0.140 RESID 48 (V): 0.680 0.332 ----- 0.321 1.198 0.323 RESID 49 (N): 2.235 0.064 ----- 0.563 0.360 0.094 RESID 50 (R): -0.089 0.112 ----- 0.155 0.550 0.013 RESID 51 (Q): 0.022 -0.028 ----- 0.932 0.877 -0.034 RESID 52 (I): 2.388 -0.216 ----- 1.181 1.330 -0.556 RESID 53 (K): 0.075 0.164 ----- -0.786 -0.409 0.350 RESID 54 (N): -1.382 0.095 ----- 0.459 0.425 0.309 RESID 55 (L): 2.893 0.163 ----- -0.062 0.348 -0.365 RESID 56 (E): 1.543 -0.262 ----- 1.553 0.606 0.613 RESID 57 (I): -0.881 0.164 ----- 0.296 1.057 0.103 RESID 58 (S): 2.202 0.220 ----- 0.352 0.420 0.132 RESID 59 (I): 4.277 -0.019 ----- 1.192 1.515 -0.114 RESID 60 (D): 1.882 0.099 ----- 0.443 0.114 0.409 RESID 61 (A): 0.787 0.141 ----- 0.611 0.222 0.561 RESID 62 (L): 1.871 0.360 ----- 0.067 -0.720 0.015 RESID 63 (M): -0.602 0.072 ----- 1.045 0.650 0.442 RESID 64 (A): 2.432 0.084 ----- 0.983 0.478 0.201 RESID 65 (K): 4.369 -0.176 ----- 1.749 1.016 0.351 RESID 66 (I): 2.134 -0.180 ----- 2.498 1.987 0.087 RESID 67 (K): -1.020 -0.236 ----- 2.711 0.659 -0.146 RESID 68 (S): -1.481 -0.045 ----- 1.508 1.666 0.213 RESID 69 (T): 3.014 0.143 ----- 1.038 1.594 0.349 RESID 70 (M): -1.694 -0.073 ----- 1.736 0.845 -0.463 RESID 71 (M): 1.887 0.457 ----- -0.872 4.421 0.606 RESID 72 (T): -5.509 0.049 ----- -1.277 1.525 0.043 RESID 73 (R): -3.043 -0.084 ----- 0.983 0.625 0.178 RESID 74 (E): 0.412 0.029 ----- 0.702 0.848 0.002 RESID 75 (Q): 2.575 -0.127 ----- 0.803 0.746 0.184 RESID 76 (I): 0.934 -0.449 ----- 3.503 1.992 0.620 RESID 77 (Q): -1.255 -0.239 ----- 0.866 0.878 0.017 RESID 78 (K): -1.803 0.146 ----- 0.667 0.994 0.036 RESID 79 (E): 0.894 0.149 ----- 0.494 1.009 -0.116 RESID 80 (Y): 3.292 -0.274 ----- 1.034 0.979 0.985 RESID 81 (D): 1.088 -0.107 ----- 0.483 -0.078 1.266 RESID 82 (A): 0.043 0.178 ----- 0.559 0.302 -0.641 RESID 83 (L): 3.682 0.084 ----- 0.679 1.113 0.062 RESID 84 (V): 3.315 -0.292 ----- 1.442 1.386 0.803 RESID 85 (K): 0.779 0.047 ----- 0.361 0.560 -0.540 RESID 86 (S): -1.363 0.122 ----- 1.524 0.631 0.352 RESID 87 (S): 1.855 0.262 ----- 1.756 1.017 0.195 RESID 88 (E): 4.140 0.161 ----- 0.273 0.768 0.491 RESID 89 (D): 2.837 -0.040 ----- 1.255 -0.209 0.941 RESID 90 (L): 1.775 0.238 ----- 1.111 -0.023 0.920 RESID 91 (L): 1.484 0.090 ----- 0.830 0.508 0.165 RESID 92 (S): -1.023 0.130 ----- 0.397 0.755 0.280 RESID 93 (A): 0.909 0.111 ----- 1.101 0.320 0.243 RESID 94 (L): -0.129 0.186 ----- -0.011 0.733 0.467 RESID 95 (Q): 1.622 0.156 ----- -0.080 0.227 0.160 RESID 96 (K): 2.804 0.143 ----- 1.153 0.949 0.230 RESID 97 (K): 0.930 0.198 ----- -0.187 0.835 0.071 RESID 98 (K): 2.098 -0.075 ----- 0.706 0.874 0.515 RESID 99 (Q): 2.338 -0.001 ----- 1.704 0.467 0.241 RESID 100 (Q): 2.619 0.001 ----- 2.533 -0.494 0.651 RESID 101 (E): 5.506 0.137 ----- 3.117 0.469 0.343 RESID 102 (E): 0.395 -0.038 ----- 1.464 0.131 -0.308 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 81 Average Difference: -0.853 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 90 Average Difference: -0.062 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 86 Average Difference: -0.728 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 82 Average Difference: -0.846 +/- 0.749 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 81 Average Difference: -0.148 +/- 0.386 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 110.291 0.065 RESID 17 (G): CA 45.610 45.610 45.044 0.566 RESID 17 (G): H 8.065 8.065 8.076 -0.011 RESID 18 (P): HA 4.393 4.393 4.536 -0.143 RESID 18 (P): CA 64.670 64.670 63.424 1.246 RESID 18 (P): CB 32.700 32.700 32.244 0.456 RESID 19 (G): CA 46.730 46.730 45.540 1.190 RESID 20 (S): HA 4.192 4.192 4.498 -0.306 RESID 20 (S): CA 60.960 60.960 58.741 2.219 RESID 20 (S): CB 64.250 64.250 63.701 0.549 RESID 21 (L): N 122.731 122.731 124.930 -2.199 RESID 21 (L): HA 4.120 4.120 4.096 0.024 RESID 21 (L): CA 57.720 57.720 58.602 -0.882 RESID 21 (L): CB 42.970 42.970 41.960 1.010 RESID 21 (L): H 8.052 8.052 7.570 0.482 RESID 22 (V): N 119.948 119.948 119.165 0.783 RESID 22 (V): HA 3.753 3.753 3.493 0.260 RESID 22 (V): CA 65.350 65.350 68.141 -2.791 RESID 22 (V): CB 32.600 32.600 31.343 1.257 RESID 22 (V): H 7.676 7.676 7.663 0.013 RESID 23 (K): N 122.400 122.400 119.392 3.008 RESID 23 (K): HA 4.187 4.187 4.123 0.064 RESID 23 (K): CA 58.830 58.830 59.656 -0.826 RESID 23 (K): CB 32.560 32.560 32.076 0.484 RESID 23 (K): H 7.830 7.830 8.079 -0.249 RESID 24 (V): N 121.205 121.205 118.350 2.855 RESID 24 (V): HA 3.826 3.826 3.614 0.212 RESID 24 (V): CA 66.860 66.860 67.036 -0.176 RESID 24 (V): CB 32.450 32.450 31.264 1.186 RESID 24 (V): H 8.194 8.194 7.679 0.515 RESID 25 (G): N 107.900 107.900 106.851 1.049 RESID 25 (G): CA 47.660 47.660 47.479 0.181 RESID 25 (G): H 8.446 8.446 8.198 0.248 RESID 26 (T): N 116.800 116.800 119.125 -2.325 RESID 26 (T): HA 4.109 4.109 3.840 0.269 RESID 26 (T): CA 66.300 66.300 66.682 -0.382 RESID 26 (T): CB 69.690 69.690 68.578 1.112 RESID 26 (T): H 7.992 7.992 8.193 -0.201 RESID 27 (L): N 123.983 123.983 122.757 1.226 RESID 27 (L): HA 4.127 4.127 3.877 0.249 RESID 27 (L): CA 58.470 58.470 57.758 0.712 RESID 27 (L): CB 42.810 42.810 41.491 1.319 RESID 27 (L): H 7.934 7.934 8.150 -0.216 RESID 28 (K): N 117.513 117.513 117.875 -0.362 RESID 28 (K): HA 3.903 3.903 3.738 0.165 RESID 28 (K): CA 60.150 60.150 59.864 0.286 RESID 28 (K): CB 32.730 32.730 32.121 0.609 RESID 28 (K): H 7.824 7.824 7.773 0.051 RESID 29 (K): N 119.275 119.275 118.297 0.978 RESID 29 (K): HA 4.151 4.151 3.909 0.242 RESID 29 (K): CA 59.460 59.460 59.714 -0.254 RESID 29 (K): CB 32.750 32.750 32.029 0.721 RESID 29 (K): H 7.685 7.685 7.612 0.073 RESID 30 (R): N 119.090 119.090 119.480 -0.390 RESID 30 (R): HA 4.060 4.060 3.779 0.281 RESID 30 (R): CA 59.030 59.030 58.579 0.451 RESID 30 (R): CB 30.510 30.510 29.279 1.231 RESID 30 (R): H 7.709 7.709 7.288 0.421 RESID 31 (L): N 118.473 118.473 119.810 -1.337 RESID 31 (L): HA 3.977 3.977 3.855 0.122 RESID 31 (L): CA 58.080 58.080 58.558 -0.478 RESID 31 (L): CB 41.320 41.320 41.740 -0.420 RESID 31 (L): H 7.595 7.595 7.614 -0.019 RESID 32 (D): N 120.020 120.020 118.836 1.184 RESID 32 (D): HA 4.439 4.439 4.215 0.224 RESID 32 (D): CA 57.980 57.980 57.841 0.139 RESID 32 (D): CB 40.880 40.880 40.260 0.620 RESID 32 (D): H 7.858 7.858 7.732 0.126 RESID 33 (K): N 119.708 119.708 120.704 -0.996 RESID 33 (K): HA 4.198 4.198 3.988 0.210 RESID 33 (K): CA 58.470 58.470 58.673 -0.203 RESID 33 (K): CB 32.190 32.190 31.742 0.448 RESID 33 (K): H 7.564 7.564 7.499 0.065 RESID 34 (F): N 118.256 118.256 117.796 0.460 RESID 34 (F): HA 4.251 4.251 4.175 0.076 RESID 34 (F): CA 60.710 60.710 60.197 0.513 RESID 34 (F): CB 38.750 38.750 37.603 1.147 RESID 34 (F): H 7.884 7.884 7.256 0.628 RESID 35 (N): N 117.779 117.779 117.608 0.171 RESID 35 (N): HA 4.460 4.460 4.390 0.070 RESID 35 (N): CA 57.350 57.350 56.769 0.581 RESID 35 (N): CB 39.000 39.000 37.946 1.054 RESID 35 (N): H 8.054 8.054 8.028 0.026 RESID 36 (E): N 120.312 120.312 120.612 -0.300 RESID 36 (E): HA 4.106 4.106 4.075 0.031 RESID 36 (E): CA 59.770 59.770 59.635 0.135 RESID 36 (E): CB 30.510 30.510 29.689 0.821 RESID 36 (E): H 7.983 7.983 7.745 0.238 RESID 37 (V): N 119.756 119.756 119.702 0.054 RESID 37 (V): HA 3.842 3.842 3.781 0.061 RESID 37 (V): CA 66.110 66.110 65.934 0.176 RESID 37 (V): CB 32.680 32.680 30.950 1.730 RESID 37 (V): H 7.670 7.670 7.887 -0.217 RESID 38 (V): N 118.300 118.300 120.314 -2.014 RESID 38 (V): HA 3.677 3.677 3.670 0.007 RESID 38 (V): CA 66.550 66.550 66.348 0.202 RESID 38 (V): CB 32.480 32.480 30.425 2.055 RESID 38 (V): H 8.159 8.159 8.611 -0.452 RESID 39 (S): N 113.952 113.952 116.135 -2.183 RESID 39 (S): HA 4.170 4.170 4.285 -0.115 RESID 39 (S): CA 61.880 61.880 61.624 0.256 RESID 39 (S): CB 63.740 63.740 63.108 0.632 RESID 39 (S): H 7.773 7.773 8.092 -0.319 RESID 40 (A): N 122.572 122.572 122.780 -0.208 RESID 40 (A): HA 4.425 4.425 4.344 0.081 RESID 40 (A): CA 52.880 52.880 54.508 -1.627 RESID 40 (A): CB 20.450 20.450 19.203 1.247 RESID 40 (A): H 7.436 7.436 7.648 -0.212 RESID 41 (L): N 120.677 120.677 114.030 6.647 RESID 41 (L): HA 4.381 4.381 4.417 -0.036 RESID 41 (L): CA 55.860 55.860 55.539 0.321 RESID 41 (L): CB 43.190 43.190 42.730 0.460 RESID 41 (L): H 7.499 7.499 7.753 -0.254 RESID 42 (K): HA 4.285 4.285 4.001 0.284 RESID 42 (K): CA 58.250 58.250 57.454 0.796 RESID 42 (K): CB 33.870 33.870 30.076 3.794 RESID 43 (D): N 120.989 120.989 122.136 -1.147 RESID 43 (D): HA 4.801 4.801 4.744 0.057 RESID 43 (D): CA 54.560 54.560 54.480 0.080 RESID 43 (D): CB 43.440 43.440 43.341 0.099 RESID 43 (D): H 8.513 8.513 8.236 0.277 RESID 44 (G): N 108.379 108.379 112.567 -4.188 RESID 44 (G): CA 46.540 46.540 45.482 1.058 RESID 44 (G): H 8.425 8.425 8.635 -0.210 RESID 45 (K): N 119.932 119.932 121.647 -1.715 RESID 45 (K): HA 4.079 4.079 4.202 -0.123 RESID 45 (K): CA 60.520 60.520 59.512 1.008 RESID 45 (K): CB 31.070 31.070 30.807 0.263 RESID 45 (K): H 8.269 8.269 8.556 -0.287 RESID 46 (P): HA 4.308 4.308 4.302 0.006 RESID 46 (P): CA 67.040 67.040 66.322 0.718 RESID 46 (P): CB 31.820 31.820 30.946 0.874 RESID 47 (E): N 118.526 118.526 117.837 0.689 RESID 47 (E): HA 4.133 4.133 4.049 0.084 RESID 47 (E): CA 60.170 60.170 59.293 0.877 RESID 47 (E): CB 29.910 29.910 28.531 1.379 RESID 47 (E): H 8.189 8.189 8.750 -0.561 RESID 48 (V): N 120.183 120.183 121.442 -1.259 RESID 48 (V): HA 3.912 3.912 3.772 0.140 RESID 48 (V): CA 66.300 66.300 64.797 1.503 RESID 48 (V): CB 32.360 32.360 31.583 0.777 RESID 48 (V): H 7.744 7.744 7.681 0.063 RESID 49 (N): N 119.700 119.700 118.473 1.227 RESID 49 (N): HA 4.450 4.450 4.478 -0.028 RESID 49 (N): CA 57.050 57.050 56.147 0.903 RESID 49 (N): CB 38.650 38.650 38.213 0.437 RESID 49 (N): H 8.582 8.582 8.665 -0.083 RESID 50 (R): N 121.009 121.009 119.597 1.412 RESID 50 (R): HA 4.137 4.137 4.047 0.090 RESID 50 (R): CA 59.770 59.770 59.501 0.269 RESID 50 (R): CB 30.770 30.770 29.640 1.130 RESID 50 (R): H 7.848 7.848 8.317 -0.469 RESID 51 (Q): N 119.394 119.394 119.442 -0.048 RESID 51 (Q): HA 4.063 4.063 4.085 -0.022 RESID 51 (Q): CA 60.010 60.010 58.928 1.082 RESID 51 (Q): CB 29.770 29.770 29.083 0.687 RESID 51 (Q): H 7.685 7.685 7.692 -0.007 RESID 52 (I): N 122.006 122.006 120.077 1.929 RESID 52 (I): HA 3.454 3.454 3.728 -0.274 RESID 52 (I): CA 66.300 66.300 65.275 1.025 RESID 52 (I): CB 38.900 38.900 37.437 1.463 RESID 52 (I): H 8.293 8.293 8.847 -0.554 RESID 53 (K): N 121.163 121.163 120.859 0.304 RESID 53 (K): HA 4.171 4.171 4.003 0.168 RESID 53 (K): CA 59.050 59.050 59.750 -0.700 RESID 53 (K): CB 31.930 31.930 32.218 -0.288 RESID 53 (K): H 8.169 8.169 7.865 0.304 RESID 54 (N): N 117.219 117.219 118.628 -1.409 RESID 54 (N): HA 4.483 4.483 4.415 0.068 RESID 54 (N): CA 56.610 56.610 56.106 0.504 RESID 54 (N): CB 38.440 38.440 37.956 0.484 RESID 54 (N): H 8.171 8.171 7.865 0.306 RESID 55 (L): N 123.907 123.907 120.754 3.153 RESID 55 (L): HA 4.205 4.205 3.917 0.288 RESID 55 (L): CA 58.840 58.840 58.398 0.442 RESID 55 (L): CB 42.070 42.070 41.303 0.767 RESID 55 (L): H 7.702 7.702 7.999 -0.297 RESID 56 (E): N 121.779 121.779 119.700 2.079 RESID 56 (E): HA 3.702 3.702 3.932 -0.230 RESID 56 (E): CA 61.450 61.450 59.882 1.568 RESID 56 (E): CB 30.330 30.330 29.796 0.534 RESID 56 (E): H 8.442 8.442 7.842 0.600 RESID 57 (I): N 119.133 119.133 119.675 -0.542 RESID 57 (I): HA 3.883 3.883 3.724 0.159 RESID 57 (I): CA 65.550 65.550 65.018 0.532 RESID 57 (I): CB 38.950 38.950 37.837 1.113 RESID 57 (I): H 8.531 8.531 8.405 0.127 RESID 58 (S): N 118.622 118.622 116.564 2.058 RESID 58 (S): HA 4.322 4.322 4.045 0.277 RESID 58 (S): CA 62.940 62.940 62.055 0.885 RESID 58 (S): CB 63.500 63.500 63.128 0.372 RESID 58 (S): H 8.027 8.027 8.013 0.014 RESID 59 (I): N 126.416 126.416 121.817 4.599 RESID 59 (I): HA 3.628 3.628 3.576 0.052 RESID 59 (I): CA 66.910 66.910 65.913 0.997 RESID 59 (I): CB 39.160 39.160 37.748 1.412 RESID 59 (I): H 8.543 8.543 8.480 0.063 RESID 60 (D): N 121.563 121.563 119.695 1.868 RESID 60 (D): HA 4.407 4.407 4.269 0.138 RESID 60 (D): CA 58.280 58.280 57.725 0.555 RESID 60 (D): CB 40.760 40.760 41.075 -0.315 RESID 60 (D): H 8.406 8.406 7.948 0.458 RESID 61 (A): N 123.500 123.500 122.652 0.848 RESID 61 (A): HA 4.202 4.202 4.049 0.153 RESID 61 (A): CA 55.710 55.710 55.126 0.584 RESID 61 (A): CB 18.660 18.660 18.403 0.257 RESID 61 (A): H 8.538 8.538 8.125 0.413 RESID 62 (L): N 121.942 121.942 119.735 2.207 RESID 62 (L): HA 4.294 4.294 3.865 0.429 RESID 62 (L): CA 58.660 58.660 58.705 -0.045 RESID 62 (L): CB 41.140 41.140 41.840 -0.700 RESID 62 (L): H 7.801 7.801 7.769 0.032 RESID 63 (M): N 118.068 118.068 118.502 -0.434 RESID 63 (M): HA 3.945 3.945 3.864 0.081 RESID 63 (M): CA 60.330 60.330 59.382 0.948 RESID 63 (M): CB 33.110 33.110 32.448 0.662 RESID 63 (M): H 8.261 8.261 7.779 0.482 RESID 64 (A): N 120.428 120.428 117.914 2.514 RESID 64 (A): HA 4.101 4.101 4.080 0.021 RESID 64 (A): CA 55.770 55.770 54.560 1.210 RESID 64 (A): CB 18.770 18.770 18.299 0.471 RESID 64 (A): H 8.045 8.045 7.718 0.327 RESID 65 (K): N 121.947 121.947 116.715 5.232 RESID 65 (K): HA 4.039 4.039 4.253 -0.214 RESID 65 (K): CA 60.520 60.520 58.395 2.125 RESID 65 (K): CB 33.680 33.680 32.944 0.736 RESID 65 (K): H 8.063 8.063 7.640 0.423 RESID 66 (I): N 121.189 121.189 118.141 3.048 RESID 66 (I): HA 3.750 3.750 3.915 -0.165 RESID 66 (I): CA 65.740 65.740 62.988 2.752 RESID 66 (I): CB 39.120 39.120 37.418 1.702 RESID 66 (I): H 8.437 8.437 8.248 0.189 RESID 67 (K): N 117.119 117.119 117.881 -0.762 RESID 67 (K): HA 4.136 4.136 4.367 -0.231 RESID 67 (K): CA 59.210 59.210 56.451 2.759 RESID 67 (K): CB 33.680 33.680 33.075 0.605 RESID 67 (K): H 7.622 7.622 7.766 -0.144 RESID 68 (S): N 111.824 111.824 113.637 -1.813 RESID 68 (S): HA 4.602 4.602 4.651 -0.049 RESID 68 (S): CA 59.960 59.960 58.657 1.303 RESID 68 (S): CB 65.750 65.750 64.193 1.557 RESID 68 (S): H 7.750 7.750 7.572 0.178 RESID 69 (T): N 115.916 115.916 113.497 2.419 RESID 69 (T): HA 4.596 4.596 4.554 0.042 RESID 69 (T): CA 62.460 62.460 61.676 0.784 RESID 69 (T): CB 71.650 71.650 70.014 1.636 RESID 69 (T): H 7.972 7.972 7.405 0.567 RESID 70 (M): N 121.343 121.343 120.905 0.438 RESID 70 (M): HA 4.551 4.551 4.655 -0.104 RESID 70 (M): CA 56.050 56.050 54.500 1.550 RESID 70 (M): CB 32.500 32.500 32.982 -0.482 RESID 70 (M): H 8.306 8.306 8.508 -0.202 RESID 71 (M): N 123.196 123.196 120.992 2.204 RESID 71 (M): HA 4.706 4.706 4.395 0.311 RESID 71 (M): CA 55.860 55.860 56.004 -0.144 RESID 71 (M): CB 37.620 37.620 32.865 4.755 RESID 71 (M): H 8.114 8.114 7.625 0.489 RESID 72 (T): N 113.158 113.158 116.921 -3.763 RESID 72 (T): HA 4.483 4.483 4.589 -0.106 RESID 72 (T): CA 61.080 61.080 61.537 -0.457 RESID 72 (T): CB 71.670 71.670 69.862 1.808 RESID 72 (T): H 8.486 8.486 8.190 0.296 RESID 73 (R): N 121.911 121.911 125.374 -3.463 RESID 73 (R): HA 3.909 3.909 3.895 0.014 RESID 73 (R): CA 60.520 60.520 59.678 0.842 RESID 73 (R): CB 30.330 30.330 29.292 1.038 RESID 73 (R): H 8.961 8.961 8.894 0.067 RESID 74 (E): N 118.955 118.955 119.017 -0.062 RESID 74 (E): HA 4.032 4.032 4.039 -0.007 RESID 74 (E): CA 60.890 60.890 60.028 0.862 RESID 74 (E): CB 29.960 29.960 28.993 0.967 RESID 74 (E): H 8.833 8.833 8.840 -0.007 RESID 75 (Q): N 121.077 121.077 118.062 3.015 RESID 75 (Q): HA 3.990 3.990 4.119 -0.129 RESID 75 (Q): CA 59.400 59.400 58.675 0.725 RESID 75 (Q): CB 29.390 29.390 28.654 0.736 RESID 75 (Q): H 7.801 7.801 7.754 0.047 RESID 76 (I): N 120.016 120.016 119.912 0.104 RESID 76 (I): HA 3.429 3.429 3.900 -0.471 RESID 76 (I): CA 66.860 66.860 62.950 3.910 RESID 76 (I): CB 38.710 38.710 36.710 2.000 RESID 76 (I): H 8.250 8.250 7.527 0.723 RESID 77 (Q): N 119.153 119.153 120.176 -1.023 RESID 77 (Q): HA 3.767 3.767 4.059 -0.292 RESID 77 (Q): CA 59.770 59.770 59.343 0.427 RESID 77 (Q): CB 29.080 29.080 28.435 0.645 RESID 77 (Q): H 8.295 8.295 8.121 0.174 RESID 78 (K): N 118.200 118.200 120.309 -2.109 RESID 78 (K): HA 4.154 4.154 4.011 0.143 RESID 78 (K): CA 60.150 60.150 59.887 0.263 RESID 78 (K): CB 33.310 33.310 32.367 0.943 RESID 78 (K): H 7.839 7.839 7.837 0.002 RESID 79 (E): N 120.133 120.133 119.460 0.673 RESID 79 (E): HA 4.142 4.142 3.998 0.144 RESID 79 (E): CA 60.330 60.330 59.586 0.744 RESID 79 (E): CB 30.610 30.610 29.637 0.973 RESID 79 (E): H 7.899 7.899 7.969 -0.070 RESID 80 (Y): N 122.505 122.505 119.699 2.806 RESID 80 (Y): HA 3.942 3.942 4.230 -0.288 RESID 80 (Y): CA 62.760 62.760 61.482 1.278 RESID 80 (Y): CB 39.470 39.470 38.397 1.073 RESID 80 (Y): H 9.023 9.023 7.930 1.093 RESID 81 (D): N 120.497 120.497 119.163 1.334 RESID 81 (D): HA 4.217 4.217 4.386 -0.169 RESID 81 (D): CA 58.100 58.100 57.798 0.302 RESID 81 (D): CB 40.640 40.640 40.636 0.004 RESID 81 (D): H 9.089 9.089 7.789 1.300 RESID 82 (A): N 122.397 122.397 122.429 -0.032 RESID 82 (A): HA 4.187 4.187 4.123 0.064 RESID 82 (A): CA 55.830 55.830 55.154 0.676 RESID 82 (A): CB 18.920 18.920 18.447 0.473 RESID 82 (A): H 7.636 7.636 8.230 -0.594 RESID 83 (L): N 121.806 121.806 118.718 3.088 RESID 83 (L): HA 4.145 4.145 4.087 0.058 RESID 83 (L): CA 58.280 58.280 57.636 0.644 RESID 83 (L): CB 42.860 42.860 42.009 0.851 RESID 83 (L): H 7.727 7.727 7.721 0.006 RESID 84 (V): N 123.560 123.560 120.640 2.920 RESID 84 (V): HA 3.305 3.305 3.758 -0.453 RESID 84 (V): CA 68.040 68.040 66.419 1.621 RESID 84 (V): CB 32.190 32.190 31.184 1.006 RESID 84 (V): H 8.560 8.560 8.023 0.537 RESID 85 (K): N 121.398 121.398 120.607 0.791 RESID 85 (K): HA 4.092 4.092 4.001 0.091 RESID 85 (K): CA 60.250 60.250 59.693 0.557 RESID 85 (K): CB 32.760 32.760 32.273 0.487 RESID 85 (K): H 7.956 7.956 8.544 -0.588 RESID 86 (S): N 114.825 114.825 114.581 0.244 RESID 86 (S): HA 4.298 4.298 4.168 0.130 RESID 86 (S): CA 62.810 62.810 61.889 0.921 RESID 86 (S): CB 63.640 63.640 63.056 0.584 RESID 86 (S): H 8.284 8.284 7.858 0.426 RESID 87 (S): N 118.845 118.845 116.998 1.847 RESID 87 (S): HA 4.269 4.269 3.929 0.340 RESID 87 (S): CA 62.940 62.940 61.819 1.121 RESID 87 (S): CB 63.870 63.870 62.743 1.127 RESID 87 (S): H 8.421 8.421 8.285 0.136 RESID 88 (E): N 124.809 124.809 122.100 2.709 RESID 88 (E): HA 4.052 4.052 3.971 0.081 RESID 88 (E): CA 60.230 60.230 59.847 0.383 RESID 88 (E): CB 30.230 30.230 29.322 0.908 RESID 88 (E): H 8.376 8.376 7.901 0.475 RESID 89 (D): N 122.193 122.193 119.741 2.452 RESID 89 (D): HA 4.411 4.411 4.415 -0.004 RESID 89 (D): CA 57.910 57.910 56.984 0.926 RESID 89 (D): CB 40.580 40.580 41.054 -0.474 RESID 89 (D): H 8.734 8.734 7.707 1.027 RESID 90 (L): N 123.280 123.280 121.658 1.622 RESID 90 (L): HA 4.290 4.290 3.928 0.362 RESID 90 (L): CA 58.560 58.560 57.907 0.653 RESID 90 (L): CB 42.030 42.030 41.783 0.247 RESID 90 (L): H 7.986 7.986 7.411 0.575 RESID 91 (L): N 120.488 120.488 118.436 2.052 RESID 91 (L): HA 3.838 3.838 3.747 0.091 RESID 91 (L): CA 59.200 59.200 58.394 0.806 RESID 91 (L): CB 41.510 41.510 41.067 0.443 RESID 91 (L): H 8.280 8.280 7.820 0.460 RESID 92 (S): N 113.817 113.817 114.678 -0.861 RESID 92 (S): HA 4.235 4.235 3.985 0.250 RESID 92 (S): CA 62.200 62.200 61.417 0.783 RESID 92 (S): CB 63.440 63.440 62.896 0.544 RESID 92 (S): H 8.219 8.219 7.826 0.393 RESID 93 (A): N 124.902 124.902 124.992 -0.090 RESID 93 (A): HA 4.166 4.166 4.105 0.061 RESID 93 (A): CA 55.860 55.860 54.890 0.970 RESID 93 (A): CB 18.760 18.760 18.295 0.465 RESID 93 (A): H 7.949 7.949 7.968 -0.019 RESID 94 (L): N 120.602 120.602 120.453 0.149 RESID 94 (L): HA 4.067 4.067 3.878 0.189 RESID 94 (L): CA 58.470 58.470 58.675 -0.205 RESID 94 (L): CB 42.610 42.610 41.596 1.014 RESID 94 (L): H 8.587 8.587 8.471 0.116 RESID 95 (Q): N 119.525 119.525 117.524 2.001 RESID 95 (Q): HA 4.048 4.048 3.925 0.123 RESID 95 (Q): CA 59.590 59.590 58.830 0.760 RESID 95 (Q): CB 28.840 28.840 28.073 0.767 RESID 95 (Q): H 8.561 8.561 8.399 0.162 RESID 96 (K): N 121.075 121.075 120.475 0.600 RESID 96 (K): HA 4.137 4.137 3.920 0.217 RESID 96 (K): CA 60.050 60.050 59.836 0.214 RESID 96 (K): CB 32.940 32.940 32.353 0.587 RESID 96 (K): H 8.003 8.003 7.706 0.297 RESID 97 (K): N 121.415 121.415 118.351 3.064 RESID 97 (K): HA 4.125 4.125 3.930 0.195 RESID 97 (K): CA 59.970 59.970 59.652 0.318 RESID 97 (K): CB 33.120 33.120 32.186 0.934 RESID 97 (K): H 7.903 7.903 8.173 -0.270 RESID 98 (K): N 121.081 121.081 119.986 1.095 RESID 98 (K): HA 3.982 3.982 4.153 -0.171 RESID 98 (K): CA 60.010 60.010 59.536 0.474 RESID 98 (K): CB 33.120 33.120 32.329 0.791 RESID 98 (K): H 8.202 8.202 7.810 0.392 RESID 99 (Q): N 119.576 119.576 117.170 2.406 RESID 99 (Q): HA 4.124 4.124 4.071 0.053 RESID 99 (Q): CA 59.810 59.810 58.111 1.699 RESID 99 (Q): CB 28.960 28.960 28.696 0.264 RESID 99 (Q): H 8.125 8.125 7.756 0.369 RESID 100 (Q): N 120.009 120.009 117.774 2.235 RESID 100 (Q): HA 4.121 4.121 4.190 -0.069 RESID 100 (Q): CA 59.590 59.590 57.880 1.710 RESID 100 (Q): CB 29.020 29.020 30.043 -1.023 RESID 100 (Q): H 8.341 8.341 7.798 0.543 RESID 101 (E): N 121.718 121.718 117.968 3.750 RESID 101 (E): HA 4.135 4.135 4.512 -0.377 RESID 101 (E): CA 60.430 60.430 55.219 5.211 RESID 101 (E): CB 30.140 30.140 32.127 -1.988 RESID 101 (E): H 8.275 8.275 8.288 -0.013 RESID 102 (E): N 121.412 121.412 120.503 0.909 RESID 102 (E): HA 4.116 4.116 4.247 -0.131 RESID 102 (E): CA 59.960 59.960 57.439 2.521 RESID 102 (E): CB 30.290 30.290 31.076 -0.786 RESID 102 (E): H 8.330 8.330 8.796 -0.466 N HA C CA CB H RESID 18 (P): ----- -0.143 ----- 1.246 0.456 ----- RESID 19 (G): ----- ----- ----- 1.190 ----- ----- RESID 20 (S): ----- -0.306 ----- 2.219 0.549 ----- RESID 21 (L): -2.199 0.024 ----- -0.882 1.010 0.482 RESID 22 (V): 0.783 0.260 ----- -2.791 1.257 0.013 RESID 23 (K): 3.008 0.064 ----- -0.826 0.484 -0.249 RESID 24 (V): 2.855 0.212 ----- -0.176 1.186 0.515 RESID 25 (G): 1.049 ----- ----- 0.181 ----- 0.248 RESID 26 (T): -2.325 0.269 ----- -0.382 1.112 -0.201 RESID 27 (L): 1.226 0.249 ----- 0.712 1.319 -0.216 RESID 28 (K): -0.362 0.165 ----- 0.286 0.609 0.051 RESID 29 (K): 0.978 0.242 ----- -0.254 0.721 0.073 RESID 30 (R): -0.390 0.281 ----- 0.451 1.231 0.421 RESID 31 (L): -1.337 0.122 ----- -0.478 -0.420 -0.019 RESID 32 (D): 1.184 0.224 ----- 0.139 0.620 0.126 RESID 33 (K): -0.996 0.210 ----- -0.203 0.448 0.065 RESID 34 (F): 0.460 0.076 ----- 0.513 1.147 0.628 RESID 35 (N): 0.171 0.070 ----- 0.581 1.054 0.026 RESID 36 (E): -0.300 0.031 ----- 0.135 0.821 0.238 RESID 37 (V): 0.054 0.061 ----- 0.176 1.730 -0.217 RESID 38 (V): -2.014 0.007 ----- 0.202 2.055 -0.452 RESID 39 (S): -2.183 -0.115 ----- 0.256 0.632 -0.319 RESID 40 (A): -0.208 0.081 ----- -1.627 1.247 -0.212 RESID 41 (L): 6.647 -0.036 ----- 0.321 0.460 -0.254 RESID 42 (K): ----- 0.284 ----- 0.796 3.794 ----- RESID 43 (D): -1.147 0.057 ----- 0.080 0.099 0.277 RESID 44 (G): -4.188 ----- ----- 1.058 ----- -0.210 RESID 45 (K): -1.715 -0.123 ----- 1.008 0.263 -0.287 RESID 46 (P): ----- 0.006 ----- 0.718 0.874 ----- RESID 47 (E): 0.689 0.084 ----- 0.877 1.379 -0.561 RESID 48 (V): -1.259 0.140 ----- 1.503 0.777 0.063 RESID 49 (N): 1.227 -0.028 ----- 0.903 0.437 -0.083 RESID 50 (R): 1.412 0.090 ----- 0.269 1.130 -0.469 RESID 51 (Q): -0.048 -0.022 ----- 1.082 0.687 -0.007 RESID 52 (I): 1.929 -0.274 ----- 1.025 1.463 -0.554 RESID 53 (K): 0.304 0.168 ----- -0.700 -0.288 0.304 RESID 54 (N): -1.409 0.068 ----- 0.504 0.484 0.306 RESID 55 (L): 3.153 0.288 ----- 0.442 0.767 -0.297 RESID 56 (E): 2.079 -0.230 ----- 1.568 0.534 0.600 RESID 57 (I): -0.542 0.159 ----- 0.532 1.113 0.127 RESID 58 (S): 2.058 0.277 ----- 0.885 0.372 0.014 RESID 59 (I): 4.599 0.052 ----- 0.997 1.412 0.063 RESID 60 (D): 1.868 0.138 ----- 0.555 -0.315 0.458 RESID 61 (A): 0.848 0.153 ----- 0.584 0.257 0.413 RESID 62 (L): 2.207 0.429 ----- -0.045 -0.700 0.032 RESID 63 (M): -0.434 0.081 ----- 0.948 0.662 0.482 RESID 64 (A): 2.514 0.021 ----- 1.210 0.471 0.327 RESID 65 (K): 5.232 -0.214 ----- 2.125 0.736 0.423 RESID 66 (I): 3.048 -0.165 ----- 2.752 1.702 0.189 RESID 67 (K): -0.762 -0.231 ----- 2.759 0.605 -0.144 RESID 68 (S): -1.813 -0.049 ----- 1.303 1.557 0.178 RESID 69 (T): 2.419 0.042 ----- 0.784 1.636 0.567 RESID 70 (M): 0.438 -0.104 ----- 1.550 -0.482 -0.202 RESID 71 (M): 2.204 0.311 ----- -0.144 4.755 0.489 RESID 72 (T): -3.763 -0.106 ----- -0.457 1.808 0.296 RESID 73 (R): -3.463 0.014 ----- 0.842 1.038 0.067 RESID 74 (E): -0.062 -0.007 ----- 0.862 0.967 -0.007 RESID 75 (Q): 3.015 -0.129 ----- 0.725 0.736 0.047 RESID 76 (I): 0.104 -0.471 ----- 3.910 2.000 0.723 RESID 77 (Q): -1.023 -0.292 ----- 0.427 0.645 0.174 RESID 78 (K): -2.109 0.143 ----- 0.263 0.943 0.002 RESID 79 (E): 0.673 0.144 ----- 0.744 0.973 -0.070 RESID 80 (Y): 2.806 -0.288 ----- 1.278 1.073 1.093 RESID 81 (D): 1.334 -0.169 ----- 0.302 0.004 1.300 RESID 82 (A): -0.032 0.064 ----- 0.676 0.473 -0.594 RESID 83 (L): 3.088 0.058 ----- 0.644 0.851 0.006 RESID 84 (V): 2.920 -0.453 ----- 1.621 1.006 0.537 RESID 85 (K): 0.791 0.091 ----- 0.557 0.487 -0.588 RESID 86 (S): 0.244 0.130 ----- 0.921 0.584 0.426 RESID 87 (S): 1.847 0.340 ----- 1.121 1.127 0.136 RESID 88 (E): 2.709 0.081 ----- 0.383 0.908 0.475 RESID 89 (D): 2.452 -0.004 ----- 0.926 -0.474 1.027 RESID 90 (L): 1.622 0.362 ----- 0.653 0.247 0.575 RESID 91 (L): 2.052 0.091 ----- 0.806 0.443 0.460 RESID 92 (S): -0.861 0.250 ----- 0.783 0.544 0.393 RESID 93 (A): -0.090 0.061 ----- 0.970 0.465 -0.019 RESID 94 (L): 0.149 0.189 ----- -0.205 1.014 0.116 RESID 95 (Q): 2.001 0.123 ----- 0.760 0.767 0.162 RESID 96 (K): 0.600 0.217 ----- 0.214 0.587 0.297 RESID 97 (K): 3.064 0.195 ----- 0.318 0.934 -0.270 RESID 98 (K): 1.095 -0.171 ----- 0.474 0.791 0.392 RESID 99 (Q): 2.406 0.053 ----- 1.699 0.264 0.369 RESID 100 (Q): 2.235 -0.069 ----- 1.710 -1.023 0.543 RESID 101 (E): 3.750 -0.377 ----- 5.211 -1.988 -0.013 RESID 102 (E): 0.909 -0.131 ----- 2.521 -0.786 -0.466 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 81 Average Difference: -0.760 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 90 Average Difference: -0.053 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 86 Average Difference: -0.711 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 82 Average Difference: -0.772 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 81 Average Difference: -0.134 +/- 0.377 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 108.895 1.461 RESID 17 (G): CA 45.610 45.610 45.899 -0.289 RESID 17 (G): H 8.065 8.065 7.996 0.069 RESID 18 (P): HA 4.393 4.393 4.252 0.141 RESID 18 (P): CA 64.670 64.670 64.054 0.616 RESID 18 (P): CB 32.700 32.700 32.207 0.493 RESID 19 (G): CA 46.730 46.730 45.816 0.914 RESID 20 (S): HA 4.192 4.192 4.578 -0.386 RESID 20 (S): CA 60.960 60.960 60.977 -0.017 RESID 20 (S): CB 64.250 64.250 63.946 0.304 RESID 21 (L): N 122.731 122.731 122.153 0.578 RESID 21 (L): HA 4.120 4.120 4.071 0.049 RESID 21 (L): CA 57.720 57.720 57.592 0.129 RESID 21 (L): CB 42.970 42.970 41.781 1.189 RESID 21 (L): H 8.052 8.052 7.536 0.516 RESID 22 (V): N 119.948 119.948 118.932 1.016 RESID 22 (V): HA 3.753 3.753 3.580 0.173 RESID 22 (V): CA 65.350 65.350 66.153 -0.803 RESID 22 (V): CB 32.600 32.600 31.595 1.005 RESID 22 (V): H 7.676 7.676 7.794 -0.118 RESID 23 (K): N 122.400 122.400 118.972 3.428 RESID 23 (K): HA 4.187 4.187 3.969 0.218 RESID 23 (K): CA 58.830 58.830 59.340 -0.510 RESID 23 (K): CB 32.560 32.560 32.199 0.361 RESID 23 (K): H 7.830 7.830 8.018 -0.188 RESID 24 (V): N 121.205 121.205 118.574 2.631 RESID 24 (V): HA 3.826 3.826 3.714 0.112 RESID 24 (V): CA 66.860 66.860 66.583 0.277 RESID 24 (V): CB 32.450 32.450 30.995 1.455 RESID 24 (V): H 8.194 8.194 7.766 0.428 RESID 25 (G): N 107.900 107.900 107.086 0.814 RESID 25 (G): CA 47.660 47.660 47.524 0.136 RESID 25 (G): H 8.446 8.446 8.530 -0.084 RESID 26 (T): N 116.800 116.800 119.027 -2.227 RESID 26 (T): HA 4.109 4.109 3.895 0.214 RESID 26 (T): CA 66.300 66.300 66.618 -0.318 RESID 26 (T): CB 69.690 69.690 68.527 1.163 RESID 26 (T): H 7.992 7.992 7.853 0.140 RESID 27 (L): N 123.983 123.983 123.040 0.943 RESID 27 (L): HA 4.127 4.127 4.068 0.059 RESID 27 (L): CA 58.470 58.470 58.052 0.418 RESID 27 (L): CB 42.810 42.810 41.704 1.106 RESID 27 (L): H 7.934 7.934 7.846 0.088 RESID 28 (K): N 117.513 117.513 118.791 -1.278 RESID 28 (K): HA 3.903 3.903 3.816 0.087 RESID 28 (K): CA 60.150 60.150 59.983 0.167 RESID 28 (K): CB 32.730 32.730 31.926 0.804 RESID 28 (K): H 7.824 7.824 7.714 0.110 RESID 29 (K): N 119.275 119.275 118.412 0.863 RESID 29 (K): HA 4.151 4.151 3.951 0.200 RESID 29 (K): CA 59.460 59.460 59.779 -0.319 RESID 29 (K): CB 32.750 32.750 32.171 0.579 RESID 29 (K): H 7.685 7.685 7.753 -0.068 RESID 30 (R): N 119.090 119.090 119.954 -0.864 RESID 30 (R): HA 4.060 4.060 3.881 0.179 RESID 30 (R): CA 59.030 59.030 58.578 0.452 RESID 30 (R): CB 30.510 30.510 29.488 1.022 RESID 30 (R): H 7.709 7.709 7.267 0.442 RESID 31 (L): N 118.473 118.473 119.598 -1.125 RESID 31 (L): HA 3.977 3.977 3.587 0.390 RESID 31 (L): CA 58.080 58.080 58.537 -0.457 RESID 31 (L): CB 41.320 41.320 41.554 -0.234 RESID 31 (L): H 7.595 7.595 7.897 -0.302 RESID 32 (D): N 120.020 120.020 118.567 1.453 RESID 32 (D): HA 4.439 4.439 4.226 0.213 RESID 32 (D): CA 57.980 57.980 57.391 0.589 RESID 32 (D): CB 40.880 40.880 40.738 0.142 RESID 32 (D): H 7.858 7.858 7.771 0.087 RESID 33 (K): N 119.708 119.708 120.147 -0.439 RESID 33 (K): HA 4.198 4.198 4.045 0.153 RESID 33 (K): CA 58.470 58.470 58.624 -0.154 RESID 33 (K): CB 32.190 32.190 31.749 0.441 RESID 33 (K): H 7.564 7.564 7.448 0.116 RESID 34 (F): N 118.256 118.256 117.884 0.372 RESID 34 (F): HA 4.251 4.251 4.246 0.005 RESID 34 (F): CA 60.710 60.710 59.113 1.597 RESID 34 (F): CB 38.750 38.750 37.628 1.122 RESID 34 (F): H 7.884 7.884 7.679 0.205 RESID 35 (N): N 117.779 117.779 117.954 -0.175 RESID 35 (N): HA 4.460 4.460 4.394 0.066 RESID 35 (N): CA 57.350 57.350 56.527 0.823 RESID 35 (N): CB 39.000 39.000 37.862 1.138 RESID 35 (N): H 8.054 8.054 8.074 -0.020 RESID 36 (E): N 120.312 120.312 121.125 -0.813 RESID 36 (E): HA 4.106 4.106 4.063 0.043 RESID 36 (E): CA 59.770 59.770 59.574 0.196 RESID 36 (E): CB 30.510 30.510 29.752 0.758 RESID 36 (E): H 7.983 7.983 7.814 0.169 RESID 37 (V): N 119.756 119.756 119.620 0.136 RESID 37 (V): HA 3.842 3.842 3.688 0.154 RESID 37 (V): CA 66.110 66.110 66.228 -0.118 RESID 37 (V): CB 32.680 32.680 31.697 0.983 RESID 37 (V): H 7.670 7.670 7.842 -0.172 RESID 38 (V): N 118.300 118.300 118.746 -0.446 RESID 38 (V): HA 3.677 3.677 3.767 -0.090 RESID 38 (V): CA 66.550 66.550 64.784 1.766 RESID 38 (V): CB 32.480 32.480 30.693 1.787 RESID 38 (V): H 8.159 8.159 8.422 -0.263 RESID 39 (S): N 113.952 113.952 116.678 -2.726 RESID 39 (S): HA 4.170 4.170 4.180 -0.010 RESID 39 (S): CA 61.880 61.880 61.313 0.567 RESID 39 (S): CB 63.740 63.740 63.171 0.569 RESID 39 (S): H 7.773 7.773 8.424 -0.651 RESID 40 (A): N 122.572 122.572 122.927 -0.355 RESID 40 (A): HA 4.425 4.425 4.254 0.171 RESID 40 (A): CA 52.880 52.880 54.073 -1.193 RESID 40 (A): CB 20.450 20.450 18.680 1.770 RESID 40 (A): H 7.436 7.436 7.572 -0.136 RESID 41 (L): N 120.677 120.677 118.203 2.474 RESID 41 (L): HA 4.381 4.381 4.062 0.319 RESID 41 (L): CA 55.860 55.860 56.249 -0.390 RESID 41 (L): CB 43.190 43.190 42.244 0.946 RESID 41 (L): H 7.499 7.499 7.201 0.298 RESID 42 (K): HA 4.285 4.285 4.019 0.266 RESID 42 (K): CA 58.250 58.250 57.607 0.643 RESID 42 (K): CB 33.870 33.870 31.308 2.562 RESID 43 (D): N 120.989 120.989 118.430 2.559 RESID 43 (D): HA 4.801 4.801 4.755 0.046 RESID 43 (D): CA 54.560 54.560 53.469 1.091 RESID 43 (D): CB 43.440 43.440 43.124 0.316 RESID 43 (D): H 8.513 8.513 7.848 0.665 RESID 44 (G): N 108.379 108.379 114.108 -5.729 RESID 44 (G): CA 46.540 46.540 45.485 1.055 RESID 44 (G): H 8.425 8.425 8.638 -0.213 RESID 45 (K): N 119.932 119.932 121.028 -1.096 RESID 45 (K): HA 4.079 4.079 4.303 -0.224 RESID 45 (K): CA 60.520 60.520 59.147 1.373 RESID 45 (K): CB 31.070 31.070 30.740 0.330 RESID 45 (K): H 8.269 8.269 8.378 -0.109 RESID 46 (P): HA 4.308 4.308 4.246 0.062 RESID 46 (P): CA 67.040 67.040 66.334 0.706 RESID 46 (P): CB 31.820 31.820 30.864 0.956 RESID 47 (E): N 118.526 118.526 117.158 1.368 RESID 47 (E): HA 4.133 4.133 4.046 0.087 RESID 47 (E): CA 60.170 60.170 59.313 0.857 RESID 47 (E): CB 29.910 29.910 28.616 1.294 RESID 47 (E): H 8.189 8.189 8.947 -0.758 RESID 48 (V): N 120.183 120.183 120.895 -0.712 RESID 48 (V): HA 3.912 3.912 3.656 0.256 RESID 48 (V): CA 66.300 66.300 66.189 0.111 RESID 48 (V): CB 32.360 32.360 31.062 1.298 RESID 48 (V): H 7.744 7.744 7.422 0.322 RESID 49 (N): N 119.700 119.700 118.416 1.284 RESID 49 (N): HA 4.450 4.450 4.440 0.010 RESID 49 (N): CA 57.050 57.050 56.694 0.356 RESID 49 (N): CB 38.650 38.650 38.445 0.205 RESID 49 (N): H 8.582 8.582 8.694 -0.112 RESID 50 (R): N 121.009 121.009 119.628 1.381 RESID 50 (R): HA 4.137 4.137 4.152 -0.015 RESID 50 (R): CA 59.770 59.770 59.133 0.638 RESID 50 (R): CB 30.770 30.770 29.646 1.124 RESID 50 (R): H 7.848 7.848 8.339 -0.491 RESID 51 (Q): N 119.394 119.394 120.029 -0.635 RESID 51 (Q): HA 4.063 4.063 4.177 -0.114 RESID 51 (Q): CA 60.010 60.010 58.671 1.339 RESID 51 (Q): CB 29.770 29.770 29.223 0.547 RESID 51 (Q): H 7.685 7.685 7.667 0.018 RESID 52 (I): N 122.006 122.006 119.353 2.653 RESID 52 (I): HA 3.454 3.454 3.747 -0.293 RESID 52 (I): CA 66.300 66.300 65.592 0.708 RESID 52 (I): CB 38.900 38.900 37.535 1.365 RESID 52 (I): H 8.293 8.293 8.910 -0.617 RESID 53 (K): N 121.163 121.163 121.170 -0.007 RESID 53 (K): HA 4.171 4.171 3.942 0.229 RESID 53 (K): CA 59.050 59.050 60.034 -0.984 RESID 53 (K): CB 31.930 31.930 32.383 -0.453 RESID 53 (K): H 8.169 8.169 8.103 0.066 RESID 54 (N): N 117.219 117.219 118.180 -0.961 RESID 54 (N): HA 4.483 4.483 4.463 0.020 RESID 54 (N): CA 56.610 56.610 55.746 0.864 RESID 54 (N): CB 38.440 38.440 37.681 0.759 RESID 54 (N): H 8.171 8.171 7.975 0.196 RESID 55 (L): N 123.907 123.907 121.312 2.595 RESID 55 (L): HA 4.205 4.205 4.103 0.102 RESID 55 (L): CA 58.840 58.840 57.989 0.851 RESID 55 (L): CB 42.070 42.070 41.796 0.274 RESID 55 (L): H 7.702 7.702 7.806 -0.104 RESID 56 (E): N 121.779 121.779 120.485 1.294 RESID 56 (E): HA 3.702 3.702 4.025 -0.323 RESID 56 (E): CA 61.450 61.450 59.618 1.832 RESID 56 (E): CB 30.330 30.330 29.432 0.898 RESID 56 (E): H 8.442 8.442 7.985 0.457 RESID 57 (I): N 119.133 119.133 119.599 -0.466 RESID 57 (I): HA 3.883 3.883 3.723 0.160 RESID 57 (I): CA 65.550 65.550 65.034 0.516 RESID 57 (I): CB 38.950 38.950 37.816 1.134 RESID 57 (I): H 8.531 8.531 8.257 0.274 RESID 58 (S): N 118.622 118.622 116.867 1.755 RESID 58 (S): HA 4.322 4.322 4.062 0.260 RESID 58 (S): CA 62.940 62.940 62.348 0.592 RESID 58 (S): CB 63.500 63.500 63.115 0.385 RESID 58 (S): H 8.027 8.027 7.610 0.417 RESID 59 (I): N 126.416 126.416 121.918 4.498 RESID 59 (I): HA 3.628 3.628 3.627 0.001 RESID 59 (I): CA 66.910 66.910 65.769 1.141 RESID 59 (I): CB 39.160 39.160 37.907 1.253 RESID 59 (I): H 8.543 8.543 8.301 0.242 RESID 60 (D): N 121.563 121.563 119.635 1.928 RESID 60 (D): HA 4.407 4.407 4.281 0.126 RESID 60 (D): CA 58.280 58.280 57.699 0.581 RESID 60 (D): CB 40.760 40.760 40.853 -0.093 RESID 60 (D): H 8.406 8.406 8.151 0.255 RESID 61 (A): N 123.500 123.500 122.366 1.134 RESID 61 (A): HA 4.202 4.202 4.056 0.146 RESID 61 (A): CA 55.710 55.710 55.135 0.575 RESID 61 (A): CB 18.660 18.660 18.419 0.241 RESID 61 (A): H 8.538 8.538 8.119 0.419 RESID 62 (L): N 121.942 121.942 119.691 2.251 RESID 62 (L): HA 4.294 4.294 3.899 0.395 RESID 62 (L): CA 58.660 58.660 58.550 0.110 RESID 62 (L): CB 41.140 41.140 41.812 -0.672 RESID 62 (L): H 7.801 7.801 7.749 0.052 RESID 63 (M): N 118.068 118.068 118.801 -0.733 RESID 63 (M): HA 3.945 3.945 3.912 0.033 RESID 63 (M): CA 60.330 60.330 58.158 2.172 RESID 63 (M): CB 33.110 33.110 31.960 1.150 RESID 63 (M): H 8.261 8.261 7.850 0.411 RESID 64 (A): N 120.428 120.428 119.011 1.417 RESID 64 (A): HA 4.101 4.101 4.089 0.012 RESID 64 (A): CA 55.770 55.770 54.745 1.025 RESID 64 (A): CB 18.770 18.770 18.150 0.620 RESID 64 (A): H 8.045 8.045 7.837 0.208 RESID 65 (K): N 121.947 121.947 116.811 5.136 RESID 65 (K): HA 4.039 4.039 4.246 -0.207 RESID 65 (K): CA 60.520 60.520 58.423 2.097 RESID 65 (K): CB 33.680 33.680 32.914 0.766 RESID 65 (K): H 8.063 8.063 7.638 0.425 RESID 66 (I): N 121.189 121.189 118.119 3.070 RESID 66 (I): HA 3.750 3.750 3.903 -0.153 RESID 66 (I): CA 65.740 65.740 63.041 2.699 RESID 66 (I): CB 39.120 39.120 37.419 1.701 RESID 66 (I): H 8.437 8.437 8.251 0.186 RESID 67 (K): N 117.119 117.119 116.983 0.136 RESID 67 (K): HA 4.136 4.136 4.393 -0.257 RESID 67 (K): CA 59.210 59.210 56.450 2.760 RESID 67 (K): CB 33.680 33.680 33.099 0.581 RESID 67 (K): H 7.622 7.622 7.769 -0.147 RESID 68 (S): N 111.824 111.824 113.052 -1.228 RESID 68 (S): HA 4.602 4.602 4.615 -0.013 RESID 68 (S): CA 59.960 59.960 58.250 1.710 RESID 68 (S): CB 65.750 65.750 63.485 2.265 RESID 68 (S): H 7.750 7.750 7.798 -0.048 RESID 69 (T): N 115.916 115.916 112.914 3.002 RESID 69 (T): HA 4.596 4.596 4.506 0.090 RESID 69 (T): CA 62.460 62.460 61.553 0.907 RESID 69 (T): CB 71.650 71.650 69.816 1.834 RESID 69 (T): H 7.972 7.972 7.424 0.548 RESID 70 (M): N 121.343 121.343 121.660 -0.317 RESID 70 (M): HA 4.551 4.551 4.778 -0.227 RESID 70 (M): CA 56.050 56.050 54.499 1.551 RESID 70 (M): CB 32.500 32.500 33.178 -0.678 RESID 70 (M): H 8.306 8.306 8.497 -0.191 RESID 71 (M): N 123.196 123.196 119.373 3.823 RESID 71 (M): HA 4.706 4.706 4.358 0.348 RESID 71 (M): CA 55.860 55.860 56.107 -0.247 RESID 71 (M): CB 37.620 37.620 32.862 4.758 RESID 71 (M): H 8.114 8.114 7.472 0.642 RESID 72 (T): N 113.158 113.158 117.065 -3.907 RESID 72 (T): HA 4.483 4.483 4.538 -0.055 RESID 72 (T): CA 61.080 61.080 61.257 -0.177 RESID 72 (T): CB 71.670 71.670 70.238 1.432 RESID 72 (T): H 8.486 8.486 8.443 0.043 RESID 73 (R): N 121.911 121.911 124.017 -2.106 RESID 73 (R): HA 3.909 3.909 3.926 -0.017 RESID 73 (R): CA 60.520 60.520 60.054 0.466 RESID 73 (R): CB 30.330 30.330 29.935 0.395 RESID 73 (R): H 8.961 8.961 8.861 0.100 RESID 74 (E): N 118.955 118.955 118.579 0.376 RESID 74 (E): HA 4.032 4.032 4.043 -0.011 RESID 74 (E): CA 60.890 60.890 59.770 1.120 RESID 74 (E): CB 29.960 29.960 28.958 1.002 RESID 74 (E): H 8.833 8.833 8.809 0.024 RESID 75 (Q): N 121.077 121.077 118.392 2.685 RESID 75 (Q): HA 3.990 3.990 4.136 -0.146 RESID 75 (Q): CA 59.400 59.400 58.666 0.734 RESID 75 (Q): CB 29.390 29.390 28.738 0.652 RESID 75 (Q): H 7.801 7.801 7.753 0.048 RESID 76 (I): N 120.016 120.016 119.754 0.262 RESID 76 (I): HA 3.429 3.429 3.889 -0.460 RESID 76 (I): CA 66.860 66.860 62.979 3.881 RESID 76 (I): CB 38.710 38.710 36.687 2.023 RESID 76 (I): H 8.250 8.250 7.499 0.751 RESID 77 (Q): N 119.153 119.153 120.056 -0.903 RESID 77 (Q): HA 3.767 3.767 4.094 -0.327 RESID 77 (Q): CA 59.770 59.770 59.065 0.705 RESID 77 (Q): CB 29.080 29.080 28.400 0.680 RESID 77 (Q): H 8.295 8.295 8.179 0.116 RESID 78 (K): N 118.200 118.200 119.650 -1.450 RESID 78 (K): HA 4.154 4.154 4.051 0.103 RESID 78 (K): CA 60.150 60.150 59.651 0.499 RESID 78 (K): CB 33.310 33.310 32.284 1.026 RESID 78 (K): H 7.839 7.839 7.870 -0.031 RESID 79 (E): N 120.133 120.133 119.124 1.009 RESID 79 (E): HA 4.142 4.142 4.019 0.123 RESID 79 (E): CA 60.330 60.330 59.537 0.793 RESID 79 (E): CB 30.610 30.610 29.478 1.132 RESID 79 (E): H 7.899 7.899 8.040 -0.141 RESID 80 (Y): N 122.505 122.505 120.019 2.486 RESID 80 (Y): HA 3.942 3.942 4.208 -0.266 RESID 80 (Y): CA 62.760 62.760 61.722 1.038 RESID 80 (Y): CB 39.470 39.470 38.374 1.096 RESID 80 (Y): H 9.023 9.023 7.970 1.053 RESID 81 (D): N 120.497 120.497 119.501 0.996 RESID 81 (D): HA 4.217 4.217 4.195 0.022 RESID 81 (D): CA 58.100 58.100 58.162 -0.062 RESID 81 (D): CB 40.640 40.640 40.364 0.276 RESID 81 (D): H 9.089 9.089 7.653 1.436 RESID 82 (A): N 122.397 122.397 122.299 0.098 RESID 82 (A): HA 4.187 4.187 4.114 0.073 RESID 82 (A): CA 55.830 55.830 55.050 0.780 RESID 82 (A): CB 18.920 18.920 18.426 0.494 RESID 82 (A): H 7.636 7.636 8.294 -0.658 RESID 83 (L): N 121.806 121.806 118.262 3.544 RESID 83 (L): HA 4.145 4.145 4.311 -0.166 RESID 83 (L): CA 58.280 58.280 57.257 1.023 RESID 83 (L): CB 42.860 42.860 42.059 0.801 RESID 83 (L): H 7.727 7.727 7.659 0.068 RESID 84 (V): N 123.560 123.560 121.037 2.523 RESID 84 (V): HA 3.305 3.305 3.630 -0.325 RESID 84 (V): CA 68.040 68.040 66.305 1.735 RESID 84 (V): CB 32.190 32.190 31.276 0.914 RESID 84 (V): H 8.560 8.560 7.693 0.867 RESID 85 (K): N 121.398 121.398 120.398 1.000 RESID 85 (K): HA 4.092 4.092 4.024 0.068 RESID 85 (K): CA 60.250 60.250 59.881 0.369 RESID 85 (K): CB 32.760 32.760 32.291 0.469 RESID 85 (K): H 7.956 7.956 8.237 -0.281 RESID 86 (S): N 114.825 114.825 114.760 0.065 RESID 86 (S): HA 4.298 4.298 4.145 0.153 RESID 86 (S): CA 62.810 62.810 61.773 1.037 RESID 86 (S): CB 63.640 63.640 62.647 0.993 RESID 86 (S): H 8.284 8.284 7.950 0.334 RESID 87 (S): N 118.845 118.845 118.033 0.812 RESID 87 (S): HA 4.269 4.269 4.177 0.092 RESID 87 (S): CA 62.940 62.940 61.790 1.150 RESID 87 (S): CB 63.870 63.870 62.826 1.044 RESID 87 (S): H 8.421 8.421 8.361 0.060 RESID 88 (E): N 124.809 124.809 122.118 2.691 RESID 88 (E): HA 4.052 4.052 3.973 0.079 RESID 88 (E): CA 60.230 60.230 59.335 0.895 RESID 88 (E): CB 30.230 30.230 29.193 1.037 RESID 88 (E): H 8.376 8.376 7.791 0.585 RESID 89 (D): N 122.193 122.193 119.317 2.876 RESID 89 (D): HA 4.411 4.411 4.408 0.003 RESID 89 (D): CA 57.910 57.910 56.936 0.974 RESID 89 (D): CB 40.580 40.580 40.951 -0.371 RESID 89 (D): H 8.734 8.734 7.758 0.976 RESID 90 (L): N 123.280 123.280 120.954 2.326 RESID 90 (L): HA 4.290 4.290 4.010 0.280 RESID 90 (L): CA 58.560 58.560 57.754 0.806 RESID 90 (L): CB 42.030 42.030 41.886 0.144 RESID 90 (L): H 7.986 7.986 7.187 0.799 RESID 91 (L): N 120.488 120.488 118.535 1.953 RESID 91 (L): HA 3.838 3.838 3.661 0.177 RESID 91 (L): CA 59.200 59.200 58.262 0.938 RESID 91 (L): CB 41.510 41.510 41.010 0.500 RESID 91 (L): H 8.280 8.280 7.798 0.482 RESID 92 (S): N 113.817 113.817 114.696 -0.879 RESID 92 (S): HA 4.235 4.235 4.060 0.175 RESID 92 (S): CA 62.200 62.200 62.056 0.144 RESID 92 (S): CB 63.440 63.440 62.900 0.540 RESID 92 (S): H 8.219 8.219 8.080 0.139 RESID 93 (A): N 124.902 124.902 124.672 0.230 RESID 93 (A): HA 4.166 4.166 4.104 0.062 RESID 93 (A): CA 55.860 55.860 54.887 0.973 RESID 93 (A): CB 18.760 18.760 18.228 0.532 RESID 93 (A): H 7.949 7.949 7.606 0.343 RESID 94 (L): N 120.602 120.602 119.061 1.541 RESID 94 (L): HA 4.067 4.067 3.769 0.298 RESID 94 (L): CA 58.470 58.470 58.033 0.437 RESID 94 (L): CB 42.610 42.610 41.457 1.153 RESID 94 (L): H 8.587 8.587 7.997 0.590 RESID 95 (Q): N 119.525 119.525 118.690 0.835 RESID 95 (Q): HA 4.048 4.048 3.911 0.137 RESID 95 (Q): CA 59.590 59.590 59.977 -0.387 RESID 95 (Q): CB 28.840 28.840 28.444 0.396 RESID 95 (Q): H 8.561 8.561 8.588 -0.027 RESID 96 (K): N 121.075 121.075 118.981 2.094 RESID 96 (K): HA 4.137 4.137 4.163 -0.026 RESID 96 (K): CA 60.050 60.050 59.281 0.769 RESID 96 (K): CB 32.940 32.940 31.931 1.009 RESID 96 (K): H 8.003 8.003 7.819 0.184 RESID 97 (K): N 121.415 121.415 119.994 1.421 RESID 97 (K): HA 4.125 4.125 4.063 0.062 RESID 97 (K): CA 59.970 59.970 59.601 0.369 RESID 97 (K): CB 33.120 33.120 32.529 0.591 RESID 97 (K): H 7.903 7.903 7.747 0.156 RESID 98 (K): N 121.081 121.081 118.862 2.219 RESID 98 (K): HA 3.982 3.982 4.000 -0.018 RESID 98 (K): CA 60.010 60.010 59.419 0.591 RESID 98 (K): CB 33.120 33.120 31.983 1.137 RESID 98 (K): H 8.202 8.202 8.162 0.040 RESID 99 (Q): N 119.576 119.576 119.176 0.400 RESID 99 (Q): HA 4.124 4.124 3.928 0.196 RESID 99 (Q): CA 59.810 59.810 58.695 1.115 RESID 99 (Q): CB 28.960 28.960 28.197 0.763 RESID 99 (Q): H 8.125 8.125 8.498 -0.373 RESID 100 (Q): N 120.009 120.009 118.008 2.001 RESID 100 (Q): HA 4.121 4.121 4.064 0.057 RESID 100 (Q): CA 59.590 59.590 58.092 1.498 RESID 100 (Q): CB 29.020 29.020 28.235 0.785 RESID 100 (Q): H 8.341 8.341 7.719 0.622 RESID 101 (E): N 121.718 121.718 118.613 3.105 RESID 101 (E): HA 4.135 4.135 4.139 -0.004 RESID 101 (E): CA 60.430 60.430 58.462 1.968 RESID 101 (E): CB 30.140 30.140 29.857 0.283 RESID 101 (E): H 8.275 8.275 7.779 0.496 RESID 102 (E): N 121.412 121.412 118.001 3.411 RESID 102 (E): HA 4.116 4.116 4.318 -0.202 RESID 102 (E): CA 59.960 59.960 57.901 2.059 RESID 102 (E): CB 30.290 30.290 30.993 -0.703 RESID 102 (E): H 8.330 8.330 7.845 0.485 N HA C CA CB H RESID 18 (P): ----- 0.141 ----- 0.616 0.493 ----- RESID 19 (G): ----- ----- ----- 0.914 ----- ----- RESID 20 (S): ----- -0.386 ----- -0.017 0.304 ----- RESID 21 (L): 0.578 0.049 ----- 0.129 1.189 0.516 RESID 22 (V): 1.016 0.173 ----- -0.803 1.005 -0.118 RESID 23 (K): 3.428 0.218 ----- -0.510 0.361 -0.188 RESID 24 (V): 2.631 0.112 ----- 0.277 1.455 0.428 RESID 25 (G): 0.814 ----- ----- 0.136 ----- -0.084 RESID 26 (T): -2.227 0.214 ----- -0.318 1.163 0.140 RESID 27 (L): 0.943 0.059 ----- 0.418 1.106 0.088 RESID 28 (K): -1.278 0.087 ----- 0.167 0.804 0.110 RESID 29 (K): 0.863 0.200 ----- -0.319 0.579 -0.068 RESID 30 (R): -0.864 0.179 ----- 0.452 1.022 0.442 RESID 31 (L): -1.125 0.390 ----- -0.457 -0.234 -0.302 RESID 32 (D): 1.453 0.213 ----- 0.589 0.142 0.087 RESID 33 (K): -0.439 0.153 ----- -0.154 0.441 0.116 RESID 34 (F): 0.372 0.005 ----- 1.597 1.122 0.205 RESID 35 (N): -0.175 0.066 ----- 0.823 1.138 -0.020 RESID 36 (E): -0.813 0.043 ----- 0.196 0.758 0.169 RESID 37 (V): 0.136 0.154 ----- -0.118 0.983 -0.172 RESID 38 (V): -0.446 -0.090 ----- 1.766 1.787 -0.263 RESID 39 (S): -2.726 -0.010 ----- 0.567 0.569 -0.651 RESID 40 (A): -0.355 0.171 ----- -1.193 1.770 -0.136 RESID 41 (L): 2.474 0.319 ----- -0.390 0.946 0.298 RESID 42 (K): ----- 0.266 ----- 0.643 2.562 ----- RESID 43 (D): 2.559 0.046 ----- 1.091 0.316 0.665 RESID 44 (G): -5.729 ----- ----- 1.055 ----- -0.213 RESID 45 (K): -1.096 -0.224 ----- 1.373 0.330 -0.109 RESID 46 (P): ----- 0.062 ----- 0.706 0.956 ----- RESID 47 (E): 1.368 0.087 ----- 0.857 1.294 -0.758 RESID 48 (V): -0.712 0.256 ----- 0.111 1.298 0.322 RESID 49 (N): 1.284 0.010 ----- 0.356 0.205 -0.112 RESID 50 (R): 1.381 -0.015 ----- 0.638 1.124 -0.491 RESID 51 (Q): -0.635 -0.114 ----- 1.339 0.547 0.018 RESID 52 (I): 2.653 -0.293 ----- 0.708 1.365 -0.617 RESID 53 (K): -0.007 0.229 ----- -0.984 -0.453 0.066 RESID 54 (N): -0.961 0.020 ----- 0.864 0.759 0.196 RESID 55 (L): 2.595 0.102 ----- 0.851 0.274 -0.104 RESID 56 (E): 1.294 -0.323 ----- 1.832 0.898 0.457 RESID 57 (I): -0.466 0.160 ----- 0.516 1.134 0.274 RESID 58 (S): 1.755 0.260 ----- 0.592 0.385 0.417 RESID 59 (I): 4.498 0.001 ----- 1.141 1.253 0.242 RESID 60 (D): 1.928 0.126 ----- 0.581 -0.093 0.255 RESID 61 (A): 1.134 0.146 ----- 0.575 0.241 0.419 RESID 62 (L): 2.251 0.395 ----- 0.110 -0.672 0.052 RESID 63 (M): -0.733 0.033 ----- 2.172 1.150 0.411 RESID 64 (A): 1.417 0.012 ----- 1.025 0.620 0.208 RESID 65 (K): 5.136 -0.207 ----- 2.097 0.766 0.425 RESID 66 (I): 3.070 -0.153 ----- 2.699 1.701 0.186 RESID 67 (K): 0.136 -0.257 ----- 2.760 0.581 -0.147 RESID 68 (S): -1.228 -0.013 ----- 1.710 2.265 -0.048 RESID 69 (T): 3.002 0.090 ----- 0.907 1.834 0.548 RESID 70 (M): -0.317 -0.227 ----- 1.551 -0.678 -0.191 RESID 71 (M): 3.823 0.348 ----- -0.247 4.758 0.642 RESID 72 (T): -3.907 -0.055 ----- -0.177 1.432 0.043 RESID 73 (R): -2.106 -0.017 ----- 0.466 0.395 0.100 RESID 74 (E): 0.376 -0.011 ----- 1.120 1.002 0.024 RESID 75 (Q): 2.685 -0.146 ----- 0.734 0.652 0.048 RESID 76 (I): 0.262 -0.460 ----- 3.881 2.023 0.751 RESID 77 (Q): -0.903 -0.327 ----- 0.705 0.680 0.116 RESID 78 (K): -1.450 0.103 ----- 0.499 1.026 -0.031 RESID 79 (E): 1.009 0.123 ----- 0.793 1.132 -0.141 RESID 80 (Y): 2.486 -0.266 ----- 1.038 1.096 1.053 RESID 81 (D): 0.996 0.022 ----- -0.062 0.276 1.436 RESID 82 (A): 0.098 0.073 ----- 0.780 0.494 -0.658 RESID 83 (L): 3.544 -0.166 ----- 1.023 0.801 0.068 RESID 84 (V): 2.523 -0.325 ----- 1.735 0.914 0.867 RESID 85 (K): 1.000 0.068 ----- 0.369 0.469 -0.281 RESID 86 (S): 0.065 0.153 ----- 1.037 0.993 0.334 RESID 87 (S): 0.812 0.092 ----- 1.150 1.044 0.060 RESID 88 (E): 2.691 0.079 ----- 0.895 1.037 0.585 RESID 89 (D): 2.876 0.003 ----- 0.974 -0.371 0.976 RESID 90 (L): 2.326 0.280 ----- 0.806 0.144 0.799 RESID 91 (L): 1.953 0.177 ----- 0.938 0.500 0.482 RESID 92 (S): -0.879 0.175 ----- 0.144 0.540 0.139 RESID 93 (A): 0.230 0.062 ----- 0.973 0.532 0.343 RESID 94 (L): 1.541 0.298 ----- 0.437 1.153 0.590 RESID 95 (Q): 0.835 0.137 ----- -0.387 0.396 -0.027 RESID 96 (K): 2.094 -0.026 ----- 0.769 1.009 0.184 RESID 97 (K): 1.421 0.062 ----- 0.369 0.591 0.156 RESID 98 (K): 2.219 -0.018 ----- 0.591 1.137 0.040 RESID 99 (Q): 0.400 0.196 ----- 1.115 0.763 -0.373 RESID 100 (Q): 2.001 0.057 ----- 1.498 0.785 0.622 RESID 101 (E): 3.105 -0.004 ----- 1.968 0.283 0.496 RESID 102 (E): 3.411 -0.202 ----- 2.059 -0.703 0.485 DATA CS_STAT_INFO N RMS: 2.033 ppm Count: 81 Average Difference: -0.850 +/- 1.858 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 90 Average Difference: -0.049 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 86 Average Difference: -0.720 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 82 Average Difference: -0.827 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 81 Average Difference: -0.160 +/- 0.390 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 110.747 -0.391 RESID 17 (G): CA 45.610 45.610 44.121 1.489 RESID 17 (G): H 8.065 8.065 8.292 -0.227 RESID 18 (P): HA 4.393 4.393 4.376 0.017 RESID 18 (P): CA 64.670 64.670 63.136 1.534 RESID 18 (P): CB 32.700 32.700 31.475 1.225 RESID 19 (G): CA 46.730 46.730 45.338 1.392 RESID 20 (S): HA 4.192 4.192 4.572 -0.380 RESID 20 (S): CA 60.960 60.960 59.054 1.906 RESID 20 (S): CB 64.250 64.250 64.009 0.241 RESID 21 (L): N 122.731 122.731 123.209 -0.478 RESID 21 (L): HA 4.120 4.120 4.061 0.059 RESID 21 (L): CA 57.720 57.720 58.617 -0.897 RESID 21 (L): CB 42.970 42.970 41.492 1.478 RESID 21 (L): H 8.052 8.052 8.208 -0.156 RESID 22 (V): N 119.948 119.948 119.253 0.695 RESID 22 (V): HA 3.753 3.753 3.800 -0.047 RESID 22 (V): CA 65.350 65.350 66.129 -0.779 RESID 22 (V): CB 32.600 32.600 31.400 1.200 RESID 22 (V): H 7.676 7.676 7.978 -0.302 RESID 23 (K): N 122.400 122.400 119.856 2.544 RESID 23 (K): HA 4.187 4.187 4.163 0.024 RESID 23 (K): CA 58.830 58.830 59.678 -0.848 RESID 23 (K): CB 32.560 32.560 32.518 0.042 RESID 23 (K): H 7.830 7.830 8.198 -0.368 RESID 24 (V): N 121.205 121.205 118.464 2.741 RESID 24 (V): HA 3.826 3.826 3.682 0.144 RESID 24 (V): CA 66.860 66.860 66.766 0.094 RESID 24 (V): CB 32.450 32.450 30.945 1.505 RESID 24 (V): H 8.194 8.194 8.426 -0.232 RESID 25 (G): N 107.900 107.900 106.772 1.128 RESID 25 (G): CA 47.660 47.660 47.519 0.141 RESID 25 (G): H 8.446 8.446 8.153 0.293 RESID 26 (T): N 116.800 116.800 119.326 -2.526 RESID 26 (T): HA 4.109 4.109 3.929 0.180 RESID 26 (T): CA 66.300 66.300 66.622 -0.322 RESID 26 (T): CB 69.690 69.690 68.332 1.358 RESID 26 (T): H 7.992 7.992 7.829 0.163 RESID 27 (L): N 123.983 123.983 122.609 1.374 RESID 27 (L): HA 4.127 4.127 3.910 0.217 RESID 27 (L): CA 58.470 58.470 57.943 0.527 RESID 27 (L): CB 42.810 42.810 41.474 1.337 RESID 27 (L): H 7.934 7.934 7.912 0.022 RESID 28 (K): N 117.513 117.513 118.935 -1.422 RESID 28 (K): HA 3.903 3.903 3.837 0.066 RESID 28 (K): CA 60.150 60.150 59.651 0.499 RESID 28 (K): CB 32.730 32.730 32.017 0.713 RESID 28 (K): H 7.824 7.824 7.760 0.064 RESID 29 (K): N 119.275 119.275 119.010 0.265 RESID 29 (K): HA 4.151 4.151 4.002 0.149 RESID 29 (K): CA 59.460 59.460 59.233 0.227 RESID 29 (K): CB 32.750 32.750 32.163 0.587 RESID 29 (K): H 7.685 7.685 7.677 0.008 RESID 30 (R): N 119.090 119.090 120.411 -1.321 RESID 30 (R): HA 4.060 4.060 3.833 0.227 RESID 30 (R): CA 59.030 59.030 59.110 -0.080 RESID 30 (R): CB 30.510 30.510 29.801 0.709 RESID 30 (R): H 7.709 7.709 7.534 0.175 RESID 31 (L): N 118.473 118.473 120.290 -1.817 RESID 31 (L): HA 3.977 3.977 4.271 -0.294 RESID 31 (L): CA 58.080 58.080 58.908 -0.828 RESID 31 (L): CB 41.320 41.320 41.795 -0.475 RESID 31 (L): H 7.595 7.595 8.320 -0.725 RESID 32 (D): N 120.020 120.020 119.268 0.752 RESID 32 (D): HA 4.439 4.439 4.321 0.118 RESID 32 (D): CA 57.980 57.980 57.996 -0.016 RESID 32 (D): CB 40.880 40.880 40.445 0.435 RESID 32 (D): H 7.858 7.858 7.826 0.032 RESID 33 (K): N 119.708 119.708 120.519 -0.811 RESID 33 (K): HA 4.198 4.198 3.987 0.211 RESID 33 (K): CA 58.470 58.470 58.893 -0.423 RESID 33 (K): CB 32.190 32.190 31.589 0.601 RESID 33 (K): H 7.564 7.564 7.652 -0.088 RESID 34 (F): N 118.256 118.256 119.362 -1.106 RESID 34 (F): HA 4.251 4.251 4.207 0.044 RESID 34 (F): CA 60.710 60.710 60.466 0.244 RESID 34 (F): CB 38.750 38.750 38.113 0.637 RESID 34 (F): H 7.884 7.884 7.635 0.249 RESID 35 (N): N 117.779 117.779 117.875 -0.096 RESID 35 (N): HA 4.460 4.460 4.416 0.044 RESID 35 (N): CA 57.350 57.350 57.110 0.240 RESID 35 (N): CB 39.000 39.000 38.212 0.788 RESID 35 (N): H 8.054 8.054 8.186 -0.132 RESID 36 (E): N 120.312 120.312 120.555 -0.243 RESID 36 (E): HA 4.106 4.106 4.085 0.021 RESID 36 (E): CA 59.770 59.770 59.414 0.356 RESID 36 (E): CB 30.510 30.510 29.417 1.093 RESID 36 (E): H 7.983 7.983 7.802 0.181 RESID 37 (V): N 119.756 119.756 119.061 0.695 RESID 37 (V): HA 3.842 3.842 3.790 0.052 RESID 37 (V): CA 66.110 66.110 66.103 0.007 RESID 37 (V): CB 32.680 32.680 30.951 1.729 RESID 37 (V): H 7.670 7.670 7.842 -0.172 RESID 38 (V): N 118.300 118.300 119.277 -0.977 RESID 38 (V): HA 3.677 3.677 3.724 -0.047 RESID 38 (V): CA 66.550 66.550 65.497 1.053 RESID 38 (V): CB 32.480 32.480 30.302 2.178 RESID 38 (V): H 8.159 8.159 8.218 -0.059 RESID 39 (S): N 113.952 113.952 116.046 -2.094 RESID 39 (S): HA 4.170 4.170 4.306 -0.136 RESID 39 (S): CA 61.880 61.880 61.675 0.205 RESID 39 (S): CB 63.740 63.740 63.030 0.710 RESID 39 (S): H 7.773 7.773 8.352 -0.579 RESID 40 (A): N 122.572 122.572 123.915 -1.343 RESID 40 (A): HA 4.425 4.425 4.122 0.303 RESID 40 (A): CA 52.880 52.880 54.792 -1.912 RESID 40 (A): CB 20.450 20.450 18.775 1.675 RESID 40 (A): H 7.436 7.436 7.703 -0.267 RESID 41 (L): N 120.677 120.677 113.753 6.924 RESID 41 (L): HA 4.381 4.381 4.364 0.017 RESID 41 (L): CA 55.860 55.860 55.127 0.733 RESID 41 (L): CB 43.190 43.190 42.127 1.062 RESID 41 (L): H 7.499 7.499 7.375 0.124 RESID 42 (K): HA 4.285 4.285 3.960 0.325 RESID 42 (K): CA 58.250 58.250 57.679 0.571 RESID 42 (K): CB 33.870 33.870 32.090 1.780 RESID 43 (D): N 120.989 120.989 116.732 4.257 RESID 43 (D): HA 4.801 4.801 4.407 0.394 RESID 43 (D): CA 54.560 54.560 55.105 -0.545 RESID 43 (D): CB 43.440 43.440 41.152 2.288 RESID 43 (D): H 8.513 8.513 8.401 0.112 RESID 44 (G): N 108.379 108.379 108.913 -0.534 RESID 44 (G): CA 46.540 46.540 45.809 0.731 RESID 44 (G): H 8.425 8.425 8.493 -0.068 RESID 45 (K): N 119.932 119.932 119.977 -0.045 RESID 45 (K): HA 4.079 4.079 4.112 -0.033 RESID 45 (K): CA 60.520 60.520 59.994 0.526 RESID 45 (K): CB 31.070 31.070 30.506 0.564 RESID 45 (K): H 8.269 8.269 8.536 -0.267 RESID 46 (P): HA 4.308 4.308 4.271 0.037 RESID 46 (P): CA 67.040 67.040 66.216 0.824 RESID 46 (P): CB 31.820 31.820 31.303 0.517 RESID 47 (E): N 118.526 118.526 117.836 0.690 RESID 47 (E): HA 4.133 4.133 4.083 0.050 RESID 47 (E): CA 60.170 60.170 59.872 0.298 RESID 47 (E): CB 29.910 29.910 29.149 0.761 RESID 47 (E): H 8.189 8.189 8.415 -0.226 RESID 48 (V): N 120.183 120.183 119.957 0.226 RESID 48 (V): HA 3.912 3.912 3.587 0.325 RESID 48 (V): CA 66.300 66.300 66.340 -0.040 RESID 48 (V): CB 32.360 32.360 31.085 1.275 RESID 48 (V): H 7.744 7.744 8.145 -0.401 RESID 49 (N): N 119.700 119.700 117.983 1.717 RESID 49 (N): HA 4.450 4.450 4.384 0.066 RESID 49 (N): CA 57.050 57.050 56.095 0.955 RESID 49 (N): CB 38.650 38.650 37.858 0.792 RESID 49 (N): H 8.582 8.582 8.700 -0.118 RESID 50 (R): N 121.009 121.009 121.144 -0.135 RESID 50 (R): HA 4.137 4.137 4.034 0.103 RESID 50 (R): CA 59.770 59.770 59.410 0.360 RESID 50 (R): CB 30.770 30.770 30.199 0.571 RESID 50 (R): H 7.848 7.848 7.803 0.045 RESID 51 (Q): N 119.394 119.394 119.339 0.055 RESID 51 (Q): HA 4.063 4.063 4.077 -0.014 RESID 51 (Q): CA 60.010 60.010 58.925 1.085 RESID 51 (Q): CB 29.770 29.770 28.952 0.818 RESID 51 (Q): H 7.685 7.685 7.737 -0.052 RESID 52 (I): N 122.006 122.006 119.709 2.297 RESID 52 (I): HA 3.454 3.454 3.637 -0.183 RESID 52 (I): CA 66.300 66.300 65.748 0.553 RESID 52 (I): CB 38.900 38.900 37.524 1.376 RESID 52 (I): H 8.293 8.293 8.855 -0.562 RESID 53 (K): N 121.163 121.163 120.293 0.870 RESID 53 (K): HA 4.171 4.171 4.015 0.156 RESID 53 (K): CA 59.050 59.050 59.237 -0.187 RESID 53 (K): CB 31.930 31.930 31.941 -0.011 RESID 53 (K): H 8.169 8.169 7.677 0.492 RESID 54 (N): N 117.219 117.219 118.694 -1.475 RESID 54 (N): HA 4.483 4.483 4.410 0.073 RESID 54 (N): CA 56.610 56.610 56.063 0.547 RESID 54 (N): CB 38.440 38.440 37.883 0.557 RESID 54 (N): H 8.171 8.171 7.743 0.428 RESID 55 (L): N 123.907 123.907 120.378 3.529 RESID 55 (L): HA 4.205 4.205 4.028 0.177 RESID 55 (L): CA 58.840 58.840 58.191 0.649 RESID 55 (L): CB 42.070 42.070 41.139 0.931 RESID 55 (L): H 7.702 7.702 7.952 -0.250 RESID 56 (E): N 121.779 121.779 119.324 2.455 RESID 56 (E): HA 3.702 3.702 3.962 -0.260 RESID 56 (E): CA 61.450 61.450 59.849 1.601 RESID 56 (E): CB 30.330 30.330 29.701 0.629 RESID 56 (E): H 8.442 8.442 7.758 0.684 RESID 57 (I): N 119.133 119.133 119.890 -0.757 RESID 57 (I): HA 3.883 3.883 3.722 0.161 RESID 57 (I): CA 65.550 65.550 65.333 0.217 RESID 57 (I): CB 38.950 38.950 37.870 1.080 RESID 57 (I): H 8.531 8.531 8.459 0.072 RESID 58 (S): N 118.622 118.622 116.549 2.073 RESID 58 (S): HA 4.322 4.322 4.010 0.312 RESID 58 (S): CA 62.940 62.940 62.145 0.795 RESID 58 (S): CB 63.500 63.500 63.066 0.434 RESID 58 (S): H 8.027 8.027 7.941 0.086 RESID 59 (I): N 126.416 126.416 122.585 3.831 RESID 59 (I): HA 3.628 3.628 3.575 0.053 RESID 59 (I): CA 66.910 66.910 65.642 1.268 RESID 59 (I): CB 39.160 39.160 37.772 1.388 RESID 59 (I): H 8.543 8.543 8.503 0.040 RESID 60 (D): N 121.563 121.563 119.706 1.857 RESID 60 (D): HA 4.407 4.407 4.307 0.100 RESID 60 (D): CA 58.280 58.280 57.417 0.863 RESID 60 (D): CB 40.760 40.760 40.135 0.625 RESID 60 (D): H 8.406 8.406 8.114 0.292 RESID 61 (A): N 123.500 123.500 122.443 1.057 RESID 61 (A): HA 4.202 4.202 4.064 0.138 RESID 61 (A): CA 55.710 55.710 55.013 0.697 RESID 61 (A): CB 18.660 18.660 18.499 0.161 RESID 61 (A): H 8.538 8.538 8.065 0.473 RESID 62 (L): N 121.942 121.942 119.605 2.337 RESID 62 (L): HA 4.294 4.294 3.839 0.455 RESID 62 (L): CA 58.660 58.660 58.841 -0.181 RESID 62 (L): CB 41.140 41.140 41.803 -0.663 RESID 62 (L): H 7.801 7.801 7.680 0.121 RESID 63 (M): N 118.068 118.068 116.692 1.376 RESID 63 (M): HA 3.945 3.945 3.929 0.016 RESID 63 (M): CA 60.330 60.330 58.685 1.645 RESID 63 (M): CB 33.110 33.110 30.977 2.133 RESID 63 (M): H 8.261 8.261 7.760 0.501 RESID 64 (A): N 120.428 120.428 120.743 -0.315 RESID 64 (A): HA 4.101 4.101 4.138 -0.037 RESID 64 (A): CA 55.770 55.770 54.650 1.120 RESID 64 (A): CB 18.770 18.770 18.198 0.572 RESID 64 (A): H 8.045 8.045 7.931 0.114 RESID 65 (K): N 121.947 121.947 117.729 4.218 RESID 65 (K): HA 4.039 4.039 4.236 -0.197 RESID 65 (K): CA 60.520 60.520 58.436 2.084 RESID 65 (K): CB 33.680 33.680 33.138 0.542 RESID 65 (K): H 8.063 8.063 7.774 0.289 RESID 66 (I): N 121.189 121.189 118.546 2.643 RESID 66 (I): HA 3.750 3.750 3.912 -0.162 RESID 66 (I): CA 65.740 65.740 62.608 3.132 RESID 66 (I): CB 39.120 39.120 37.222 1.897 RESID 66 (I): H 8.437 8.437 8.330 0.107 RESID 67 (K): N 117.119 117.119 118.203 -1.084 RESID 67 (K): HA 4.136 4.136 4.312 -0.176 RESID 67 (K): CA 59.210 59.210 57.246 1.964 RESID 67 (K): CB 33.680 33.680 33.203 0.477 RESID 67 (K): H 7.622 7.622 7.736 -0.114 RESID 68 (S): N 111.824 111.824 113.597 -1.773 RESID 68 (S): HA 4.602 4.602 4.583 0.019 RESID 68 (S): CA 59.960 59.960 58.372 1.588 RESID 68 (S): CB 65.750 65.750 63.720 2.030 RESID 68 (S): H 7.750 7.750 7.424 0.326 RESID 69 (T): N 115.916 115.916 112.514 3.402 RESID 69 (T): HA 4.596 4.596 4.476 0.120 RESID 69 (T): CA 62.460 62.460 61.384 1.076 RESID 69 (T): CB 71.650 71.650 70.288 1.362 RESID 69 (T): H 7.972 7.972 7.453 0.519 RESID 70 (M): N 121.343 121.343 122.084 -0.741 RESID 70 (M): HA 4.551 4.551 4.660 -0.109 RESID 70 (M): CA 56.050 56.050 54.356 1.694 RESID 70 (M): CB 32.500 32.500 32.396 0.104 RESID 70 (M): H 8.306 8.306 8.586 -0.280 RESID 71 (M): N 123.196 123.196 120.343 2.853 RESID 71 (M): HA 4.706 4.706 4.392 0.314 RESID 71 (M): CA 55.860 55.860 56.189 -0.329 RESID 71 (M): CB 37.620 37.620 32.886 4.734 RESID 71 (M): H 8.114 8.114 7.520 0.594 RESID 72 (T): N 113.158 113.158 116.939 -3.781 RESID 72 (T): HA 4.483 4.483 4.419 0.064 RESID 72 (T): CA 61.080 61.080 62.354 -1.274 RESID 72 (T): CB 71.670 71.670 69.599 2.071 RESID 72 (T): H 8.486 8.486 8.255 0.231 RESID 73 (R): N 121.911 121.911 125.440 -3.529 RESID 73 (R): HA 3.909 3.909 3.981 -0.072 RESID 73 (R): CA 60.520 60.520 58.870 1.650 RESID 73 (R): CB 30.330 30.330 29.658 0.672 RESID 73 (R): H 8.961 8.961 8.806 0.155 RESID 74 (E): N 118.955 118.955 119.073 -0.118 RESID 74 (E): HA 4.032 4.032 3.996 0.036 RESID 74 (E): CA 60.890 60.890 59.891 0.999 RESID 74 (E): CB 29.960 29.960 28.977 0.983 RESID 74 (E): H 8.833 8.833 8.739 0.094 RESID 75 (Q): N 121.077 121.077 118.349 2.728 RESID 75 (Q): HA 3.990 3.990 4.112 -0.122 RESID 75 (Q): CA 59.400 59.400 58.461 0.939 RESID 75 (Q): CB 29.390 29.390 28.259 1.131 RESID 75 (Q): H 7.801 7.801 7.611 0.190 RESID 76 (I): N 120.016 120.016 119.662 0.354 RESID 76 (I): HA 3.429 3.429 4.301 -0.872 RESID 76 (I): CA 66.860 66.860 62.743 4.117 RESID 76 (I): CB 38.710 38.710 36.931 1.778 RESID 76 (I): H 8.250 8.250 7.435 0.815 RESID 77 (Q): N 119.153 119.153 120.127 -0.974 RESID 77 (Q): HA 3.767 3.767 4.057 -0.290 RESID 77 (Q): CA 59.770 59.770 59.545 0.225 RESID 77 (Q): CB 29.080 29.080 28.469 0.611 RESID 77 (Q): H 8.295 8.295 8.018 0.277 RESID 78 (K): N 118.200 118.200 119.222 -1.022 RESID 78 (K): HA 4.154 4.154 4.008 0.146 RESID 78 (K): CA 60.150 60.150 59.413 0.737 RESID 78 (K): CB 33.310 33.310 32.137 1.173 RESID 78 (K): H 7.839 7.839 7.851 -0.012 RESID 79 (E): N 120.133 120.133 118.925 1.208 RESID 79 (E): HA 4.142 4.142 4.000 0.142 RESID 79 (E): CA 60.330 60.330 59.427 0.903 RESID 79 (E): CB 30.610 30.610 29.369 1.241 RESID 79 (E): H 7.899 7.899 7.972 -0.073 RESID 80 (Y): N 122.505 122.505 119.695 2.810 RESID 80 (Y): HA 3.942 3.942 4.213 -0.271 RESID 80 (Y): CA 62.760 62.760 61.215 1.545 RESID 80 (Y): CB 39.470 39.470 38.492 0.978 RESID 80 (Y): H 9.023 9.023 7.995 1.028 RESID 81 (D): N 120.497 120.497 119.513 0.984 RESID 81 (D): HA 4.217 4.217 4.468 -0.251 RESID 81 (D): CA 58.100 58.100 57.260 0.840 RESID 81 (D): CB 40.640 40.640 40.800 -0.160 RESID 81 (D): H 9.089 9.089 7.805 1.284 RESID 82 (A): N 122.397 122.397 122.801 -0.404 RESID 82 (A): HA 4.187 4.187 4.102 0.085 RESID 82 (A): CA 55.830 55.830 55.188 0.642 RESID 82 (A): CB 18.920 18.920 18.407 0.513 RESID 82 (A): H 7.636 7.636 8.336 -0.700 RESID 83 (L): N 121.806 121.806 118.015 3.791 RESID 83 (L): HA 4.145 4.145 4.032 0.113 RESID 83 (L): CA 58.280 58.280 57.441 0.839 RESID 83 (L): CB 42.860 42.860 41.979 0.881 RESID 83 (L): H 7.727 7.727 7.638 0.089 RESID 84 (V): N 123.560 123.560 120.422 3.138 RESID 84 (V): HA 3.305 3.305 3.655 -0.350 RESID 84 (V): CA 68.040 68.040 66.822 1.218 RESID 84 (V): CB 32.190 32.190 31.383 0.807 RESID 84 (V): H 8.560 8.560 7.812 0.748 RESID 85 (K): N 121.398 121.398 120.709 0.689 RESID 85 (K): HA 4.092 4.092 4.098 -0.006 RESID 85 (K): CA 60.250 60.250 59.185 1.065 RESID 85 (K): CB 32.760 32.760 32.155 0.605 RESID 85 (K): H 7.956 7.956 8.531 -0.575 RESID 86 (S): N 114.825 114.825 115.933 -1.108 RESID 86 (S): HA 4.298 4.298 4.153 0.145 RESID 86 (S): CA 62.810 62.810 61.462 1.348 RESID 86 (S): CB 63.640 63.640 62.951 0.689 RESID 86 (S): H 8.284 8.284 7.938 0.346 RESID 87 (S): N 118.845 118.845 117.919 0.926 RESID 87 (S): HA 4.269 4.269 3.913 0.356 RESID 87 (S): CA 62.940 62.940 62.284 0.656 RESID 87 (S): CB 63.870 63.870 63.011 0.859 RESID 87 (S): H 8.421 8.421 8.037 0.384 RESID 88 (E): N 124.809 124.809 120.880 3.929 RESID 88 (E): HA 4.052 4.052 3.963 0.089 RESID 88 (E): CA 60.230 60.230 59.502 0.728 RESID 88 (E): CB 30.230 30.230 29.421 0.809 RESID 88 (E): H 8.376 8.376 7.855 0.521 RESID 89 (D): N 122.193 122.193 119.430 2.763 RESID 89 (D): HA 4.411 4.411 4.402 0.009 RESID 89 (D): CA 57.910 57.910 57.496 0.414 RESID 89 (D): CB 40.580 40.580 40.748 -0.168 RESID 89 (D): H 8.734 8.734 7.860 0.874 RESID 90 (L): N 123.280 123.280 121.466 1.814 RESID 90 (L): HA 4.290 4.290 4.023 0.267 RESID 90 (L): CA 58.560 58.560 57.669 0.891 RESID 90 (L): CB 42.030 42.030 41.889 0.141 RESID 90 (L): H 7.986 7.986 7.132 0.854 RESID 91 (L): N 120.488 120.488 118.843 1.645 RESID 91 (L): HA 3.838 3.838 3.749 0.089 RESID 91 (L): CA 59.200 59.200 58.270 0.930 RESID 91 (L): CB 41.510 41.510 40.998 0.512 RESID 91 (L): H 8.280 8.280 7.990 0.290 RESID 92 (S): N 113.817 113.817 114.888 -1.071 RESID 92 (S): HA 4.235 4.235 4.269 -0.034 RESID 92 (S): CA 62.200 62.200 61.792 0.408 RESID 92 (S): CB 63.440 63.440 62.801 0.639 RESID 92 (S): H 8.219 8.219 7.960 0.259 RESID 93 (A): N 124.902 124.902 123.815 1.087 RESID 93 (A): HA 4.166 4.166 4.119 0.047 RESID 93 (A): CA 55.860 55.860 54.857 1.003 RESID 93 (A): CB 18.760 18.760 18.258 0.502 RESID 93 (A): H 7.949 7.949 7.748 0.201 RESID 94 (L): N 120.602 120.602 119.497 1.105 RESID 94 (L): HA 4.067 4.067 3.833 0.234 RESID 94 (L): CA 58.470 58.470 57.892 0.578 RESID 94 (L): CB 42.610 42.610 41.848 0.762 RESID 94 (L): H 8.587 8.587 8.063 0.524 RESID 95 (Q): N 119.525 119.525 118.827 0.698 RESID 95 (Q): HA 4.048 4.048 3.903 0.145 RESID 95 (Q): CA 59.590 59.590 60.029 -0.439 RESID 95 (Q): CB 28.840 28.840 28.461 0.379 RESID 95 (Q): H 8.561 8.561 8.622 -0.061 RESID 96 (K): N 121.075 121.075 118.163 2.912 RESID 96 (K): HA 4.137 4.137 4.168 -0.031 RESID 96 (K): CA 60.050 60.050 59.091 0.959 RESID 96 (K): CB 32.940 32.940 32.014 0.926 RESID 96 (K): H 8.003 8.003 7.847 0.156 RESID 97 (K): N 121.415 121.415 120.455 0.960 RESID 97 (K): HA 4.125 4.125 4.007 0.118 RESID 97 (K): CA 59.970 59.970 59.458 0.512 RESID 97 (K): CB 33.120 33.120 32.380 0.740 RESID 97 (K): H 7.903 7.903 7.742 0.161 RESID 98 (K): N 121.081 121.081 119.503 1.578 RESID 98 (K): HA 3.982 3.982 4.227 -0.245 RESID 98 (K): CA 60.010 60.010 59.078 0.931 RESID 98 (K): CB 33.120 33.120 32.432 0.688 RESID 98 (K): H 8.202 8.202 8.081 0.121 RESID 99 (Q): N 119.576 119.576 117.227 2.349 RESID 99 (Q): HA 4.124 4.124 4.054 0.070 RESID 99 (Q): CA 59.810 59.810 57.959 1.851 RESID 99 (Q): CB 28.960 28.960 28.315 0.645 RESID 99 (Q): H 8.125 8.125 7.846 0.279 RESID 100 (Q): N 120.009 120.009 119.026 0.983 RESID 100 (Q): HA 4.121 4.121 4.183 -0.062 RESID 100 (Q): CA 59.590 59.590 57.690 1.900 RESID 100 (Q): CB 29.020 29.020 29.766 -0.746 RESID 100 (Q): H 8.341 8.341 7.705 0.636 RESID 101 (E): N 121.718 121.718 115.579 6.139 RESID 101 (E): HA 4.135 4.135 4.629 -0.494 RESID 101 (E): CA 60.430 60.430 55.992 4.438 RESID 101 (E): CB 30.140 30.140 32.901 -2.761 RESID 101 (E): H 8.275 8.275 7.927 0.348 RESID 102 (E): N 121.412 121.412 120.707 0.705 RESID 102 (E): HA 4.116 4.116 4.341 -0.225 RESID 102 (E): CA 59.960 59.960 56.743 3.217 RESID 102 (E): CB 30.290 30.290 31.212 -0.922 RESID 102 (E): H 8.330 8.330 8.683 -0.353 N HA C CA CB H RESID 18 (P): ----- 0.017 ----- 1.534 1.225 ----- RESID 19 (G): ----- ----- ----- 1.392 ----- ----- RESID 20 (S): ----- -0.380 ----- 1.906 0.241 ----- RESID 21 (L): -0.478 0.059 ----- -0.897 1.478 -0.156 RESID 22 (V): 0.695 -0.047 ----- -0.779 1.200 -0.302 RESID 23 (K): 2.544 0.024 ----- -0.848 0.042 -0.368 RESID 24 (V): 2.741 0.144 ----- 0.094 1.505 -0.232 RESID 25 (G): 1.128 ----- ----- 0.141 ----- 0.293 RESID 26 (T): -2.526 0.180 ----- -0.322 1.358 0.163 RESID 27 (L): 1.374 0.217 ----- 0.527 1.337 0.022 RESID 28 (K): -1.422 0.066 ----- 0.499 0.713 0.064 RESID 29 (K): 0.265 0.149 ----- 0.227 0.587 0.008 RESID 30 (R): -1.321 0.227 ----- -0.080 0.709 0.175 RESID 31 (L): -1.817 -0.294 ----- -0.828 -0.475 -0.725 RESID 32 (D): 0.752 0.118 ----- -0.016 0.435 0.032 RESID 33 (K): -0.811 0.211 ----- -0.423 0.601 -0.088 RESID 34 (F): -1.106 0.044 ----- 0.244 0.637 0.249 RESID 35 (N): -0.096 0.044 ----- 0.240 0.788 -0.132 RESID 36 (E): -0.243 0.021 ----- 0.356 1.093 0.181 RESID 37 (V): 0.695 0.052 ----- 0.007 1.729 -0.172 RESID 38 (V): -0.977 -0.047 ----- 1.053 2.178 -0.059 RESID 39 (S): -2.094 -0.136 ----- 0.205 0.710 -0.579 RESID 40 (A): -1.343 0.303 ----- -1.912 1.675 -0.267 RESID 41 (L): 6.924 0.017 ----- 0.733 1.062 0.124 RESID 42 (K): ----- 0.325 ----- 0.571 1.780 ----- RESID 43 (D): 4.257 0.394 ----- -0.545 2.288 0.112 RESID 44 (G): -0.534 ----- ----- 0.731 ----- -0.068 RESID 45 (K): -0.045 -0.033 ----- 0.526 0.564 -0.267 RESID 46 (P): ----- 0.037 ----- 0.824 0.517 ----- RESID 47 (E): 0.690 0.050 ----- 0.298 0.761 -0.226 RESID 48 (V): 0.226 0.325 ----- -0.040 1.275 -0.401 RESID 49 (N): 1.717 0.066 ----- 0.955 0.792 -0.118 RESID 50 (R): -0.135 0.103 ----- 0.360 0.571 0.045 RESID 51 (Q): 0.055 -0.014 ----- 1.085 0.818 -0.052 RESID 52 (I): 2.297 -0.183 ----- 0.553 1.376 -0.562 RESID 53 (K): 0.870 0.156 ----- -0.187 -0.011 0.492 RESID 54 (N): -1.475 0.073 ----- 0.547 0.557 0.428 RESID 55 (L): 3.529 0.177 ----- 0.649 0.931 -0.250 RESID 56 (E): 2.455 -0.260 ----- 1.601 0.629 0.684 RESID 57 (I): -0.757 0.161 ----- 0.217 1.080 0.072 RESID 58 (S): 2.073 0.312 ----- 0.795 0.434 0.086 RESID 59 (I): 3.831 0.053 ----- 1.268 1.388 0.040 RESID 60 (D): 1.857 0.100 ----- 0.863 0.625 0.292 RESID 61 (A): 1.057 0.138 ----- 0.697 0.161 0.473 RESID 62 (L): 2.337 0.455 ----- -0.181 -0.663 0.121 RESID 63 (M): 1.376 0.016 ----- 1.645 2.133 0.501 RESID 64 (A): -0.315 -0.037 ----- 1.120 0.572 0.114 RESID 65 (K): 4.218 -0.197 ----- 2.084 0.542 0.289 RESID 66 (I): 2.643 -0.162 ----- 3.132 1.897 0.107 RESID 67 (K): -1.084 -0.176 ----- 1.964 0.477 -0.114 RESID 68 (S): -1.773 0.019 ----- 1.588 2.030 0.326 RESID 69 (T): 3.402 0.120 ----- 1.076 1.362 0.519 RESID 70 (M): -0.741 -0.109 ----- 1.694 0.104 -0.280 RESID 71 (M): 2.853 0.314 ----- -0.329 4.734 0.594 RESID 72 (T): -3.781 0.064 ----- -1.274 2.071 0.231 RESID 73 (R): -3.529 -0.072 ----- 1.650 0.672 0.155 RESID 74 (E): -0.118 0.036 ----- 0.999 0.983 0.094 RESID 75 (Q): 2.728 -0.122 ----- 0.939 1.131 0.190 RESID 76 (I): 0.354 -0.872 ----- 4.117 1.778 0.815 RESID 77 (Q): -0.974 -0.290 ----- 0.225 0.611 0.277 RESID 78 (K): -1.022 0.146 ----- 0.737 1.173 -0.012 RESID 79 (E): 1.208 0.142 ----- 0.903 1.241 -0.073 RESID 80 (Y): 2.810 -0.271 ----- 1.545 0.978 1.028 RESID 81 (D): 0.984 -0.251 ----- 0.840 -0.160 1.284 RESID 82 (A): -0.404 0.085 ----- 0.642 0.513 -0.700 RESID 83 (L): 3.791 0.113 ----- 0.839 0.881 0.089 RESID 84 (V): 3.138 -0.350 ----- 1.218 0.807 0.748 RESID 85 (K): 0.689 -0.006 ----- 1.065 0.605 -0.575 RESID 86 (S): -1.108 0.145 ----- 1.348 0.689 0.346 RESID 87 (S): 0.926 0.356 ----- 0.656 0.859 0.384 RESID 88 (E): 3.929 0.089 ----- 0.728 0.809 0.521 RESID 89 (D): 2.763 0.009 ----- 0.414 -0.168 0.874 RESID 90 (L): 1.814 0.267 ----- 0.891 0.141 0.854 RESID 91 (L): 1.645 0.089 ----- 0.930 0.512 0.290 RESID 92 (S): -1.071 -0.034 ----- 0.408 0.639 0.259 RESID 93 (A): 1.087 0.047 ----- 1.003 0.502 0.201 RESID 94 (L): 1.105 0.234 ----- 0.578 0.762 0.524 RESID 95 (Q): 0.698 0.145 ----- -0.439 0.379 -0.061 RESID 96 (K): 2.912 -0.031 ----- 0.959 0.926 0.156 RESID 97 (K): 0.960 0.118 ----- 0.512 0.740 0.161 RESID 98 (K): 1.578 -0.245 ----- 0.931 0.688 0.121 RESID 99 (Q): 2.349 0.070 ----- 1.851 0.645 0.279 RESID 100 (Q): 0.983 -0.062 ----- 1.900 -0.746 0.636 RESID 101 (E): 6.139 -0.494 ----- 4.438 -2.761 0.348 RESID 102 (E): 0.705 -0.225 ----- 3.217 -0.922 -0.353 DATA CS_STAT_INFO N RMS: 2.173 ppm Count: 81 Average Difference: -0.872 +/- 2.002 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 90 Average Difference: -0.028 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 86 Average Difference: -0.754 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 82 Average Difference: -0.824 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 81 Average Difference: -0.124 +/- 0.383 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 110.263 0.093 RESID 17 (G): CA 45.610 45.610 44.389 1.222 RESID 17 (G): H 8.065 8.065 8.456 -0.391 RESID 18 (P): HA 4.393 4.393 4.342 0.051 RESID 18 (P): CA 64.670 64.670 62.919 1.751 RESID 18 (P): CB 32.700 32.700 32.004 0.696 RESID 19 (G): CA 46.730 46.730 44.326 2.404 RESID 20 (S): HA 4.192 4.192 3.972 0.220 RESID 20 (S): CA 60.960 60.960 61.509 -0.549 RESID 20 (S): CB 64.250 64.250 61.921 2.329 RESID 21 (L): N 122.731 122.731 121.863 0.868 RESID 21 (L): HA 4.120 4.120 4.114 0.006 RESID 21 (L): CA 57.720 57.720 58.122 -0.402 RESID 21 (L): CB 42.970 42.970 41.657 1.313 RESID 21 (L): H 8.052 8.052 8.233 -0.181 RESID 22 (V): N 119.948 119.948 118.531 1.417 RESID 22 (V): HA 3.753 3.753 3.665 0.088 RESID 22 (V): CA 65.350 65.350 66.212 -0.862 RESID 22 (V): CB 32.600 32.600 31.649 0.951 RESID 22 (V): H 7.676 7.676 8.091 -0.415 RESID 23 (K): N 122.400 122.400 118.963 3.437 RESID 23 (K): HA 4.187 4.187 4.106 0.081 RESID 23 (K): CA 58.830 58.830 59.407 -0.577 RESID 23 (K): CB 32.560 32.560 32.382 0.178 RESID 23 (K): H 7.830 7.830 7.619 0.211 RESID 24 (V): N 121.205 121.205 119.636 1.569 RESID 24 (V): HA 3.826 3.826 3.658 0.168 RESID 24 (V): CA 66.860 66.860 66.756 0.104 RESID 24 (V): CB 32.450 32.450 30.988 1.462 RESID 24 (V): H 8.194 8.194 7.817 0.377 RESID 25 (G): N 107.900 107.900 106.653 1.247 RESID 25 (G): CA 47.660 47.660 47.541 0.119 RESID 25 (G): H 8.446 8.446 8.609 -0.163 RESID 26 (T): N 116.800 116.800 119.258 -2.458 RESID 26 (T): HA 4.109 4.109 3.844 0.265 RESID 26 (T): CA 66.300 66.300 66.074 0.226 RESID 26 (T): CB 69.690 69.690 68.635 1.055 RESID 26 (T): H 7.992 7.992 7.664 0.328 RESID 27 (L): N 123.983 123.983 123.256 0.727 RESID 27 (L): HA 4.127 4.127 3.896 0.231 RESID 27 (L): CA 58.470 58.470 58.167 0.303 RESID 27 (L): CB 42.810 42.810 41.642 1.167 RESID 27 (L): H 7.934 7.934 7.876 0.058 RESID 28 (K): N 117.513 117.513 118.808 -1.295 RESID 28 (K): HA 3.903 3.903 3.745 0.158 RESID 28 (K): CA 60.150 60.150 60.096 0.054 RESID 28 (K): CB 32.730 32.730 32.114 0.616 RESID 28 (K): H 7.824 7.824 7.746 0.078 RESID 29 (K): N 119.275 119.275 118.048 1.227 RESID 29 (K): HA 4.151 4.151 4.021 0.130 RESID 29 (K): CA 59.460 59.460 59.012 0.448 RESID 29 (K): CB 32.750 32.750 32.264 0.486 RESID 29 (K): H 7.685 7.685 7.665 0.020 RESID 30 (R): N 119.090 119.090 119.606 -0.516 RESID 30 (R): HA 4.060 4.060 3.793 0.267 RESID 30 (R): CA 59.030 59.030 58.683 0.347 RESID 30 (R): CB 30.510 30.510 29.505 1.005 RESID 30 (R): H 7.709 7.709 7.266 0.443 RESID 31 (L): N 118.473 118.473 120.441 -1.968 RESID 31 (L): HA 3.977 3.977 4.071 -0.094 RESID 31 (L): CA 58.080 58.080 59.127 -1.046 RESID 31 (L): CB 41.320 41.320 41.671 -0.351 RESID 31 (L): H 7.595 7.595 8.192 -0.597 RESID 32 (D): N 120.020 120.020 118.611 1.409 RESID 32 (D): HA 4.439 4.439 4.241 0.198 RESID 32 (D): CA 57.980 57.980 57.420 0.560 RESID 32 (D): CB 40.880 40.880 40.718 0.162 RESID 32 (D): H 7.858 7.858 7.746 0.112 RESID 33 (K): N 119.708 119.708 120.237 -0.529 RESID 33 (K): HA 4.198 4.198 3.968 0.230 RESID 33 (K): CA 58.470 58.470 58.502 -0.032 RESID 33 (K): CB 32.190 32.190 31.642 0.548 RESID 33 (K): H 7.564 7.564 7.329 0.235 RESID 34 (F): N 118.256 118.256 117.748 0.508 RESID 34 (F): HA 4.251 4.251 4.190 0.061 RESID 34 (F): CA 60.710 60.710 60.426 0.284 RESID 34 (F): CB 38.750 38.750 37.755 0.995 RESID 34 (F): H 7.884 7.884 7.422 0.462 RESID 35 (N): N 117.779 117.779 117.685 0.094 RESID 35 (N): HA 4.460 4.460 4.475 -0.015 RESID 35 (N): CA 57.350 57.350 56.615 0.735 RESID 35 (N): CB 39.000 39.000 38.049 0.951 RESID 35 (N): H 8.054 8.054 7.964 0.090 RESID 36 (E): N 120.312 120.312 120.236 0.076 RESID 36 (E): HA 4.106 4.106 4.060 0.046 RESID 36 (E): CA 59.770 59.770 59.520 0.249 RESID 36 (E): CB 30.510 30.510 29.503 1.006 RESID 36 (E): H 7.983 7.983 7.818 0.165 RESID 37 (V): N 119.756 119.756 119.771 -0.015 RESID 37 (V): HA 3.842 3.842 3.714 0.128 RESID 37 (V): CA 66.110 66.110 66.393 -0.283 RESID 37 (V): CB 32.680 32.680 31.771 0.909 RESID 37 (V): H 7.670 7.670 7.760 -0.090 RESID 38 (V): N 118.300 118.300 119.871 -1.571 RESID 38 (V): HA 3.677 3.677 3.583 0.094 RESID 38 (V): CA 66.550 66.550 66.545 0.005 RESID 38 (V): CB 32.480 32.480 31.293 1.187 RESID 38 (V): H 8.159 8.159 8.329 -0.170 RESID 39 (S): N 113.952 113.952 116.170 -2.218 RESID 39 (S): HA 4.170 4.170 4.196 -0.026 RESID 39 (S): CA 61.880 61.880 61.246 0.634 RESID 39 (S): CB 63.740 63.740 63.078 0.662 RESID 39 (S): H 7.773 7.773 8.442 -0.669 RESID 40 (A): N 122.572 122.572 122.419 0.153 RESID 40 (A): HA 4.425 4.425 4.204 0.221 RESID 40 (A): CA 52.880 52.880 54.642 -1.762 RESID 40 (A): CB 20.450 20.450 19.141 1.309 RESID 40 (A): H 7.436 7.436 7.738 -0.302 RESID 41 (L): N 120.677 120.677 112.792 7.885 RESID 41 (L): HA 4.381 4.381 4.421 -0.040 RESID 41 (L): CA 55.860 55.860 55.037 0.823 RESID 41 (L): CB 43.190 43.190 42.563 0.627 RESID 41 (L): H 7.499 7.499 7.202 0.297 RESID 42 (K): HA 4.285 4.285 3.953 0.332 RESID 42 (K): CA 58.250 58.250 57.582 0.668 RESID 42 (K): CB 33.870 33.870 31.481 2.389 RESID 43 (D): N 120.989 120.989 116.132 4.857 RESID 43 (D): HA 4.801 4.801 4.360 0.441 RESID 43 (D): CA 54.560 54.560 55.340 -0.780 RESID 43 (D): CB 43.440 43.440 41.132 2.308 RESID 43 (D): H 8.513 8.513 8.436 0.077 RESID 44 (G): N 108.379 108.379 107.600 0.779 RESID 44 (G): CA 46.540 46.540 45.643 0.897 RESID 44 (G): H 8.425 8.425 8.474 -0.049 RESID 45 (K): N 119.932 119.932 119.981 -0.049 RESID 45 (K): HA 4.079 4.079 4.139 -0.060 RESID 45 (K): CA 60.520 60.520 59.579 0.941 RESID 45 (K): CB 31.070 31.070 30.154 0.916 RESID 45 (K): H 8.269 8.269 8.489 -0.220 RESID 46 (P): HA 4.308 4.308 4.460 -0.152 RESID 46 (P): CA 67.040 67.040 65.862 1.178 RESID 46 (P): CB 31.820 31.820 31.150 0.670 RESID 47 (E): N 118.526 118.526 117.891 0.635 RESID 47 (E): HA 4.133 4.133 4.069 0.064 RESID 47 (E): CA 60.170 60.170 59.123 1.048 RESID 47 (E): CB 29.910 29.910 28.725 1.185 RESID 47 (E): H 8.189 8.189 8.714 -0.525 RESID 48 (V): N 120.183 120.183 121.205 -1.022 RESID 48 (V): HA 3.912 3.912 3.586 0.326 RESID 48 (V): CA 66.300 66.300 66.438 -0.138 RESID 48 (V): CB 32.360 32.360 31.752 0.608 RESID 48 (V): H 7.744 7.744 7.957 -0.213 RESID 49 (N): N 119.700 119.700 117.285 2.415 RESID 49 (N): HA 4.450 4.450 4.425 0.025 RESID 49 (N): CA 57.050 57.050 55.923 1.127 RESID 49 (N): CB 38.650 38.650 37.626 1.024 RESID 49 (N): H 8.582 8.582 8.829 -0.247 RESID 50 (R): N 121.009 121.009 120.883 0.126 RESID 50 (R): HA 4.137 4.137 4.048 0.089 RESID 50 (R): CA 59.770 59.770 59.554 0.216 RESID 50 (R): CB 30.770 30.770 30.222 0.548 RESID 50 (R): H 7.848 7.848 7.838 0.010 RESID 51 (Q): N 119.394 119.394 119.480 -0.086 RESID 51 (Q): HA 4.063 4.063 4.120 -0.057 RESID 51 (Q): CA 60.010 60.010 59.136 0.873 RESID 51 (Q): CB 29.770 29.770 28.939 0.831 RESID 51 (Q): H 7.685 7.685 7.713 -0.028 RESID 52 (I): N 122.006 122.006 119.263 2.743 RESID 52 (I): HA 3.454 3.454 3.705 -0.251 RESID 52 (I): CA 66.300 66.300 65.433 0.867 RESID 52 (I): CB 38.900 38.900 37.627 1.273 RESID 52 (I): H 8.293 8.293 8.800 -0.507 RESID 53 (K): N 121.163 121.163 120.947 0.216 RESID 53 (K): HA 4.171 4.171 4.047 0.124 RESID 53 (K): CA 59.050 59.050 59.172 -0.122 RESID 53 (K): CB 31.930 31.930 32.121 -0.191 RESID 53 (K): H 8.169 8.169 7.894 0.275 RESID 54 (N): N 117.219 117.219 118.288 -1.069 RESID 54 (N): HA 4.483 4.483 4.412 0.071 RESID 54 (N): CA 56.610 56.610 56.052 0.558 RESID 54 (N): CB 38.440 38.440 38.083 0.357 RESID 54 (N): H 8.171 8.171 7.864 0.307 RESID 55 (L): N 123.907 123.907 120.775 3.132 RESID 55 (L): HA 4.205 4.205 4.092 0.113 RESID 55 (L): CA 58.840 58.840 58.319 0.521 RESID 55 (L): CB 42.070 42.070 41.584 0.486 RESID 55 (L): H 7.702 7.702 7.992 -0.290 RESID 56 (E): N 121.779 121.779 120.023 1.756 RESID 56 (E): HA 3.702 3.702 3.908 -0.206 RESID 56 (E): CA 61.450 61.450 59.919 1.531 RESID 56 (E): CB 30.330 30.330 29.796 0.534 RESID 56 (E): H 8.442 8.442 8.000 0.442 RESID 57 (I): N 119.133 119.133 119.496 -0.363 RESID 57 (I): HA 3.883 3.883 3.725 0.158 RESID 57 (I): CA 65.550 65.550 65.430 0.120 RESID 57 (I): CB 38.950 38.950 37.912 1.038 RESID 57 (I): H 8.531 8.531 8.462 0.069 RESID 58 (S): N 118.622 118.622 116.071 2.551 RESID 58 (S): HA 4.322 4.322 4.030 0.292 RESID 58 (S): CA 62.940 62.940 61.794 1.146 RESID 58 (S): CB 63.500 63.500 63.019 0.481 RESID 58 (S): H 8.027 8.027 7.662 0.365 RESID 59 (I): N 126.416 126.416 122.026 4.390 RESID 59 (I): HA 3.628 3.628 3.555 0.073 RESID 59 (I): CA 66.910 66.910 65.767 1.143 RESID 59 (I): CB 39.160 39.160 37.772 1.388 RESID 59 (I): H 8.543 8.543 8.366 0.177 RESID 60 (D): N 121.563 121.563 119.573 1.990 RESID 60 (D): HA 4.407 4.407 4.292 0.115 RESID 60 (D): CA 58.280 58.280 57.588 0.692 RESID 60 (D): CB 40.760 40.760 40.522 0.238 RESID 60 (D): H 8.406 8.406 7.835 0.571 RESID 61 (A): N 123.500 123.500 122.629 0.871 RESID 61 (A): HA 4.202 4.202 4.056 0.146 RESID 61 (A): CA 55.710 55.710 55.089 0.621 RESID 61 (A): CB 18.660 18.660 18.472 0.188 RESID 61 (A): H 8.538 8.538 8.013 0.525 RESID 62 (L): N 121.942 121.942 119.738 2.204 RESID 62 (L): HA 4.294 4.294 3.891 0.403 RESID 62 (L): CA 58.660 58.660 58.575 0.085 RESID 62 (L): CB 41.140 41.140 41.803 -0.663 RESID 62 (L): H 7.801 7.801 7.765 0.036 RESID 63 (M): N 118.068 118.068 118.602 -0.534 RESID 63 (M): HA 3.945 3.945 3.921 0.024 RESID 63 (M): CA 60.330 60.330 58.229 2.101 RESID 63 (M): CB 33.110 33.110 31.968 1.142 RESID 63 (M): H 8.261 8.261 7.827 0.434 RESID 64 (A): N 120.428 120.428 118.801 1.627 RESID 64 (A): HA 4.101 4.101 4.054 0.047 RESID 64 (A): CA 55.770 55.770 55.097 0.673 RESID 64 (A): CB 18.770 18.770 18.094 0.676 RESID 64 (A): H 8.045 8.045 7.967 0.078 RESID 65 (K): N 121.947 121.947 118.161 3.786 RESID 65 (K): HA 4.039 4.039 4.313 -0.274 RESID 65 (K): CA 60.520 60.520 58.643 1.877 RESID 65 (K): CB 33.680 33.680 32.950 0.730 RESID 65 (K): H 8.063 8.063 7.851 0.212 RESID 66 (I): N 121.189 121.189 118.778 2.411 RESID 66 (I): HA 3.750 3.750 3.944 -0.194 RESID 66 (I): CA 65.740 65.740 63.232 2.508 RESID 66 (I): CB 39.120 39.120 37.226 1.894 RESID 66 (I): H 8.437 8.437 8.397 0.040 RESID 67 (K): N 117.119 117.119 117.929 -0.810 RESID 67 (K): HA 4.136 4.136 4.376 -0.240 RESID 67 (K): CA 59.210 59.210 57.232 1.978 RESID 67 (K): CB 33.680 33.680 33.013 0.667 RESID 67 (K): H 7.622 7.622 7.848 -0.226 RESID 68 (S): N 111.824 111.824 114.406 -2.582 RESID 68 (S): HA 4.602 4.602 4.529 0.073 RESID 68 (S): CA 59.960 59.960 58.467 1.493 RESID 68 (S): CB 65.750 65.750 62.874 2.876 RESID 68 (S): H 7.750 7.750 7.768 -0.018 RESID 69 (T): N 115.916 115.916 110.489 5.427 RESID 69 (T): HA 4.596 4.596 4.296 0.300 RESID 69 (T): CA 62.460 62.460 61.727 0.733 RESID 69 (T): CB 71.650 71.650 70.320 1.330 RESID 69 (T): H 7.972 7.972 7.165 0.807 RESID 70 (M): N 121.343 121.343 123.835 -2.492 RESID 70 (M): HA 4.551 4.551 4.337 0.214 RESID 70 (M): CA 56.050 56.050 55.230 0.820 RESID 70 (M): CB 32.500 32.500 31.766 0.734 RESID 70 (M): H 8.306 8.306 8.753 -0.447 RESID 71 (M): N 123.196 123.196 122.007 1.189 RESID 71 (M): HA 4.706 4.706 4.403 0.303 RESID 71 (M): CA 55.860 55.860 55.075 0.785 RESID 71 (M): CB 37.620 37.620 32.549 5.071 RESID 71 (M): H 8.114 8.114 8.096 0.018 RESID 72 (T): N 113.158 113.158 119.937 -6.779 RESID 72 (T): HA 4.483 4.483 4.427 0.056 RESID 72 (T): CA 61.080 61.080 61.609 -0.529 RESID 72 (T): CB 71.670 71.670 69.904 1.766 RESID 72 (T): H 8.486 8.486 8.199 0.287 RESID 73 (R): N 121.911 121.911 125.406 -3.495 RESID 73 (R): HA 3.909 3.909 3.898 0.011 RESID 73 (R): CA 60.520 60.520 60.537 -0.017 RESID 73 (R): CB 30.330 30.330 29.877 0.453 RESID 73 (R): H 8.961 8.961 8.935 0.026 RESID 74 (E): N 118.955 118.955 118.681 0.274 RESID 74 (E): HA 4.032 4.032 4.083 -0.051 RESID 74 (E): CA 60.890 60.890 59.722 1.168 RESID 74 (E): CB 29.960 29.960 28.732 1.228 RESID 74 (E): H 8.833 8.833 8.787 0.046 RESID 75 (Q): N 121.077 121.077 118.282 2.795 RESID 75 (Q): HA 3.990 3.990 4.134 -0.144 RESID 75 (Q): CA 59.400 59.400 58.414 0.986 RESID 75 (Q): CB 29.390 29.390 28.442 0.949 RESID 75 (Q): H 7.801 7.801 7.703 0.098 RESID 76 (I): N 120.016 120.016 120.682 -0.666 RESID 76 (I): HA 3.429 3.429 3.862 -0.433 RESID 76 (I): CA 66.860 66.860 63.679 3.181 RESID 76 (I): CB 38.710 38.710 36.712 1.998 RESID 76 (I): H 8.250 8.250 7.809 0.441 RESID 77 (Q): N 119.153 119.153 119.799 -0.646 RESID 77 (Q): HA 3.767 3.767 4.035 -0.268 RESID 77 (Q): CA 59.770 59.770 59.203 0.567 RESID 77 (Q): CB 29.080 29.080 28.370 0.710 RESID 77 (Q): H 8.295 8.295 8.197 0.098 RESID 78 (K): N 118.200 118.200 120.536 -2.336 RESID 78 (K): HA 4.154 4.154 4.047 0.107 RESID 78 (K): CA 60.150 60.150 59.148 1.002 RESID 78 (K): CB 33.310 33.310 32.307 1.003 RESID 78 (K): H 7.839 7.839 7.861 -0.022 RESID 79 (E): N 120.133 120.133 119.758 0.375 RESID 79 (E): HA 4.142 4.142 3.985 0.157 RESID 79 (E): CA 60.330 60.330 59.720 0.610 RESID 79 (E): CB 30.610 30.610 29.663 0.947 RESID 79 (E): H 7.899 7.899 8.171 -0.272 RESID 80 (Y): N 122.505 122.505 119.423 3.082 RESID 80 (Y): HA 3.942 3.942 4.218 -0.276 RESID 80 (Y): CA 62.760 62.760 61.338 1.422 RESID 80 (Y): CB 39.470 39.470 38.484 0.986 RESID 80 (Y): H 9.023 9.023 7.956 1.067 RESID 81 (D): N 120.497 120.497 119.569 0.928 RESID 81 (D): HA 4.217 4.217 4.482 -0.265 RESID 81 (D): CA 58.100 58.100 56.685 1.415 RESID 81 (D): CB 40.640 40.640 40.383 0.258 RESID 81 (D): H 9.089 9.089 7.766 1.323 RESID 82 (A): N 122.397 122.397 122.647 -0.250 RESID 82 (A): HA 4.187 4.187 4.011 0.176 RESID 82 (A): CA 55.830 55.830 55.337 0.492 RESID 82 (A): CB 18.920 18.920 18.614 0.306 RESID 82 (A): H 7.636 7.636 8.220 -0.584 RESID 83 (L): N 121.806 121.806 118.078 3.728 RESID 83 (L): HA 4.145 4.145 4.044 0.101 RESID 83 (L): CA 58.280 58.280 57.854 0.426 RESID 83 (L): CB 42.860 42.860 41.983 0.877 RESID 83 (L): H 7.727 7.727 7.744 -0.017 RESID 84 (V): N 123.560 123.560 120.656 2.904 RESID 84 (V): HA 3.305 3.305 3.659 -0.354 RESID 84 (V): CA 68.040 68.040 67.053 0.987 RESID 84 (V): CB 32.190 32.190 31.365 0.825 RESID 84 (V): H 8.560 8.560 7.770 0.790 RESID 85 (K): N 121.398 121.398 121.104 0.294 RESID 85 (K): HA 4.092 4.092 4.107 -0.015 RESID 85 (K): CA 60.250 60.250 59.443 0.807 RESID 85 (K): CB 32.760 32.760 32.112 0.648 RESID 85 (K): H 7.956 7.956 8.607 -0.651 RESID 86 (S): N 114.825 114.825 115.834 -1.009 RESID 86 (S): HA 4.298 4.298 4.177 0.121 RESID 86 (S): CA 62.810 62.810 62.045 0.765 RESID 86 (S): CB 63.640 63.640 62.945 0.695 RESID 86 (S): H 8.284 8.284 7.904 0.380 RESID 87 (S): N 118.845 118.845 117.984 0.861 RESID 87 (S): HA 4.269 4.269 3.959 0.310 RESID 87 (S): CA 62.940 62.940 61.758 1.182 RESID 87 (S): CB 63.870 63.870 62.788 1.082 RESID 87 (S): H 8.421 8.421 8.258 0.163 RESID 88 (E): N 124.809 124.809 121.823 2.986 RESID 88 (E): HA 4.052 4.052 3.884 0.168 RESID 88 (E): CA 60.230 60.230 59.535 0.695 RESID 88 (E): CB 30.230 30.230 29.501 0.729 RESID 88 (E): H 8.376 8.376 8.143 0.233 RESID 89 (D): N 122.193 122.193 119.746 2.447 RESID 89 (D): HA 4.411 4.411 4.384 0.027 RESID 89 (D): CA 57.910 57.910 57.626 0.284 RESID 89 (D): CB 40.580 40.580 40.720 -0.140 RESID 89 (D): H 8.734 8.734 7.805 0.929 RESID 90 (L): N 123.280 123.280 121.188 2.092 RESID 90 (L): HA 4.290 4.290 3.893 0.397 RESID 90 (L): CA 58.560 58.560 57.975 0.585 RESID 90 (L): CB 42.030 42.030 41.711 0.319 RESID 90 (L): H 7.986 7.986 7.199 0.787 RESID 91 (L): N 120.488 120.488 118.897 1.591 RESID 91 (L): HA 3.838 3.838 3.746 0.092 RESID 91 (L): CA 59.200 59.200 58.398 0.802 RESID 91 (L): CB 41.510 41.510 40.969 0.541 RESID 91 (L): H 8.280 8.280 7.998 0.282 RESID 92 (S): N 113.817 113.817 114.947 -1.130 RESID 92 (S): HA 4.235 4.235 4.201 0.034 RESID 92 (S): CA 62.200 62.200 61.867 0.333 RESID 92 (S): CB 63.440 63.440 63.051 0.389 RESID 92 (S): H 8.219 8.219 8.133 0.086 RESID 93 (A): N 124.902 124.902 124.358 0.544 RESID 93 (A): HA 4.166 4.166 4.082 0.084 RESID 93 (A): CA 55.860 55.860 55.007 0.853 RESID 93 (A): CB 18.760 18.760 18.198 0.562 RESID 93 (A): H 7.949 7.949 8.064 -0.115 RESID 94 (L): N 120.602 120.602 120.278 0.324 RESID 94 (L): HA 4.067 4.067 3.896 0.171 RESID 94 (L): CA 58.470 58.470 58.530 -0.060 RESID 94 (L): CB 42.610 42.610 41.936 0.674 RESID 94 (L): H 8.587 8.587 8.314 0.273 RESID 95 (Q): N 119.525 119.525 118.247 1.278 RESID 95 (Q): HA 4.048 4.048 3.868 0.180 RESID 95 (Q): CA 59.590 59.590 59.728 -0.138 RESID 95 (Q): CB 28.840 28.840 28.449 0.391 RESID 95 (Q): H 8.561 8.561 8.523 0.038 RESID 96 (K): N 121.075 121.075 119.786 1.289 RESID 96 (K): HA 4.137 4.137 3.919 0.218 RESID 96 (K): CA 60.050 60.050 59.634 0.416 RESID 96 (K): CB 32.940 32.940 32.258 0.682 RESID 96 (K): H 8.003 8.003 7.815 0.188 RESID 97 (K): N 121.415 121.415 118.334 3.081 RESID 97 (K): HA 4.125 4.125 3.932 0.193 RESID 97 (K): CA 59.970 59.970 59.926 0.044 RESID 97 (K): CB 33.120 33.120 32.195 0.925 RESID 97 (K): H 7.903 7.903 7.808 0.095 RESID 98 (K): N 121.081 121.081 119.653 1.428 RESID 98 (K): HA 3.982 3.982 4.035 -0.053 RESID 98 (K): CA 60.010 60.010 59.088 0.922 RESID 98 (K): CB 33.120 33.120 32.325 0.795 RESID 98 (K): H 8.202 8.202 7.739 0.463 RESID 99 (Q): N 119.576 119.576 117.581 1.995 RESID 99 (Q): HA 4.124 4.124 4.070 0.054 RESID 99 (Q): CA 59.810 59.810 58.001 1.809 RESID 99 (Q): CB 28.960 28.960 28.366 0.594 RESID 99 (Q): H 8.125 8.125 8.112 0.013 RESID 100 (Q): N 120.009 120.009 119.174 0.835 RESID 100 (Q): HA 4.121 4.121 4.206 -0.085 RESID 100 (Q): CA 59.590 59.590 56.755 2.835 RESID 100 (Q): CB 29.020 29.020 29.527 -0.507 RESID 100 (Q): H 8.341 8.341 7.885 0.456 RESID 101 (E): N 121.718 121.718 116.146 5.572 RESID 101 (E): HA 4.135 4.135 3.994 0.141 RESID 101 (E): CA 60.430 60.430 57.641 2.789 RESID 101 (E): CB 30.140 30.140 29.722 0.418 RESID 101 (E): H 8.275 8.275 7.970 0.305 RESID 102 (E): N 121.412 121.412 119.164 2.248 RESID 102 (E): HA 4.116 4.116 4.465 -0.349 RESID 102 (E): CA 59.960 59.960 56.709 3.251 RESID 102 (E): CB 30.290 30.290 30.217 0.073 RESID 102 (E): H 8.330 8.330 8.484 -0.154 N HA C CA CB H RESID 18 (P): ----- 0.051 ----- 1.751 0.696 ----- RESID 19 (G): ----- ----- ----- 2.404 ----- ----- RESID 20 (S): ----- 0.220 ----- -0.549 2.329 ----- RESID 21 (L): 0.868 0.006 ----- -0.402 1.313 -0.181 RESID 22 (V): 1.417 0.088 ----- -0.862 0.951 -0.415 RESID 23 (K): 3.437 0.081 ----- -0.577 0.178 0.211 RESID 24 (V): 1.569 0.168 ----- 0.104 1.462 0.377 RESID 25 (G): 1.247 ----- ----- 0.119 ----- -0.163 RESID 26 (T): -2.458 0.265 ----- 0.226 1.055 0.328 RESID 27 (L): 0.727 0.231 ----- 0.303 1.167 0.058 RESID 28 (K): -1.295 0.158 ----- 0.054 0.616 0.078 RESID 29 (K): 1.227 0.130 ----- 0.448 0.486 0.020 RESID 30 (R): -0.516 0.267 ----- 0.347 1.005 0.443 RESID 31 (L): -1.968 -0.094 ----- -1.046 -0.351 -0.597 RESID 32 (D): 1.409 0.198 ----- 0.560 0.162 0.112 RESID 33 (K): -0.529 0.230 ----- -0.032 0.548 0.235 RESID 34 (F): 0.508 0.061 ----- 0.284 0.995 0.462 RESID 35 (N): 0.094 -0.015 ----- 0.735 0.951 0.090 RESID 36 (E): 0.076 0.046 ----- 0.249 1.006 0.165 RESID 37 (V): -0.015 0.128 ----- -0.283 0.909 -0.090 RESID 38 (V): -1.571 0.094 ----- 0.005 1.187 -0.170 RESID 39 (S): -2.218 -0.026 ----- 0.634 0.662 -0.669 RESID 40 (A): 0.153 0.221 ----- -1.762 1.309 -0.302 RESID 41 (L): 7.885 -0.040 ----- 0.823 0.627 0.297 RESID 42 (K): ----- 0.332 ----- 0.668 2.389 ----- RESID 43 (D): 4.857 0.441 ----- -0.780 2.308 0.077 RESID 44 (G): 0.779 ----- ----- 0.897 ----- -0.049 RESID 45 (K): -0.049 -0.060 ----- 0.941 0.916 -0.220 RESID 46 (P): ----- -0.152 ----- 1.178 0.670 ----- RESID 47 (E): 0.635 0.064 ----- 1.048 1.185 -0.525 RESID 48 (V): -1.022 0.326 ----- -0.138 0.608 -0.213 RESID 49 (N): 2.415 0.025 ----- 1.127 1.024 -0.247 RESID 50 (R): 0.126 0.089 ----- 0.216 0.548 0.010 RESID 51 (Q): -0.086 -0.057 ----- 0.873 0.831 -0.028 RESID 52 (I): 2.743 -0.251 ----- 0.867 1.273 -0.507 RESID 53 (K): 0.216 0.124 ----- -0.122 -0.191 0.275 RESID 54 (N): -1.069 0.071 ----- 0.558 0.357 0.307 RESID 55 (L): 3.132 0.113 ----- 0.521 0.486 -0.290 RESID 56 (E): 1.756 -0.206 ----- 1.531 0.534 0.442 RESID 57 (I): -0.363 0.158 ----- 0.120 1.038 0.069 RESID 58 (S): 2.551 0.292 ----- 1.146 0.481 0.365 RESID 59 (I): 4.390 0.073 ----- 1.143 1.388 0.177 RESID 60 (D): 1.990 0.115 ----- 0.692 0.238 0.571 RESID 61 (A): 0.871 0.146 ----- 0.621 0.188 0.525 RESID 62 (L): 2.204 0.403 ----- 0.085 -0.663 0.036 RESID 63 (M): -0.534 0.024 ----- 2.101 1.142 0.434 RESID 64 (A): 1.627 0.047 ----- 0.673 0.676 0.078 RESID 65 (K): 3.786 -0.274 ----- 1.877 0.730 0.212 RESID 66 (I): 2.411 -0.194 ----- 2.508 1.894 0.040 RESID 67 (K): -0.810 -0.240 ----- 1.978 0.667 -0.226 RESID 68 (S): -2.582 0.073 ----- 1.493 2.876 -0.018 RESID 69 (T): 5.427 0.300 ----- 0.733 1.330 0.807 RESID 70 (M): -2.492 0.214 ----- 0.820 0.734 -0.447 RESID 71 (M): 1.189 0.303 ----- 0.785 5.071 0.018 RESID 72 (T): -6.779 0.056 ----- -0.529 1.766 0.287 RESID 73 (R): -3.495 0.011 ----- -0.017 0.453 0.026 RESID 74 (E): 0.274 -0.051 ----- 1.168 1.228 0.046 RESID 75 (Q): 2.795 -0.144 ----- 0.986 0.949 0.098 RESID 76 (I): -0.666 -0.433 ----- 3.181 1.998 0.441 RESID 77 (Q): -0.646 -0.268 ----- 0.567 0.710 0.098 RESID 78 (K): -2.336 0.107 ----- 1.002 1.003 -0.022 RESID 79 (E): 0.375 0.157 ----- 0.610 0.947 -0.272 RESID 80 (Y): 3.082 -0.276 ----- 1.422 0.986 1.067 RESID 81 (D): 0.928 -0.265 ----- 1.415 0.258 1.323 RESID 82 (A): -0.250 0.176 ----- 0.492 0.306 -0.584 RESID 83 (L): 3.728 0.101 ----- 0.426 0.877 -0.017 RESID 84 (V): 2.904 -0.354 ----- 0.987 0.825 0.790 RESID 85 (K): 0.294 -0.015 ----- 0.807 0.648 -0.651 RESID 86 (S): -1.009 0.121 ----- 0.765 0.695 0.380 RESID 87 (S): 0.861 0.310 ----- 1.182 1.082 0.163 RESID 88 (E): 2.986 0.168 ----- 0.695 0.729 0.233 RESID 89 (D): 2.447 0.027 ----- 0.284 -0.140 0.929 RESID 90 (L): 2.092 0.397 ----- 0.585 0.319 0.787 RESID 91 (L): 1.591 0.092 ----- 0.802 0.541 0.282 RESID 92 (S): -1.130 0.034 ----- 0.333 0.389 0.086 RESID 93 (A): 0.544 0.084 ----- 0.853 0.562 -0.115 RESID 94 (L): 0.324 0.171 ----- -0.060 0.674 0.273 RESID 95 (Q): 1.278 0.180 ----- -0.138 0.391 0.038 RESID 96 (K): 1.289 0.218 ----- 0.416 0.682 0.188 RESID 97 (K): 3.081 0.193 ----- 0.044 0.925 0.095 RESID 98 (K): 1.428 -0.053 ----- 0.922 0.795 0.463 RESID 99 (Q): 1.995 0.054 ----- 1.809 0.594 0.013 RESID 100 (Q): 0.835 -0.085 ----- 2.835 -0.507 0.456 RESID 101 (E): 5.572 0.141 ----- 2.789 0.418 0.305 RESID 102 (E): 2.248 -0.349 ----- 3.251 0.073 -0.154 DATA CS_STAT_INFO N RMS: 2.349 ppm Count: 81 Average Difference: -0.875 +/- 2.193 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 90 Average Difference: -0.080 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 86 Average Difference: -0.707 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 82 Average Difference: -0.868 +/- 0.766 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 81 Average Difference: -0.106 +/- 0.379 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 110.409 -0.053 RESID 17 (G): CA 45.610 45.610 44.429 1.181 RESID 17 (G): H 8.065 8.065 8.231 -0.166 RESID 18 (P): HA 4.393 4.393 4.283 0.110 RESID 18 (P): CA 64.670 64.670 63.141 1.529 RESID 18 (P): CB 32.700 32.700 31.332 1.368 RESID 19 (G): CA 46.730 46.730 44.880 1.850 RESID 20 (S): HA 4.192 4.192 4.391 -0.199 RESID 20 (S): CA 60.960 60.960 59.434 1.526 RESID 20 (S): CB 64.250 64.250 63.596 0.654 RESID 21 (L): N 122.731 122.731 122.955 -0.224 RESID 21 (L): HA 4.120 4.120 4.043 0.077 RESID 21 (L): CA 57.720 57.720 58.358 -0.638 RESID 21 (L): CB 42.970 42.970 41.425 1.545 RESID 21 (L): H 8.052 8.052 8.202 -0.150 RESID 22 (V): N 119.948 119.948 118.688 1.260 RESID 22 (V): HA 3.753 3.753 3.634 0.119 RESID 22 (V): CA 65.350 65.350 66.050 -0.700 RESID 22 (V): CB 32.600 32.600 31.429 1.171 RESID 22 (V): H 7.676 7.676 8.238 -0.562 RESID 23 (K): N 122.400 122.400 119.346 3.054 RESID 23 (K): HA 4.187 4.187 4.036 0.151 RESID 23 (K): CA 58.830 58.830 59.463 -0.633 RESID 23 (K): CB 32.560 32.560 32.000 0.560 RESID 23 (K): H 7.830 7.830 7.440 0.390 RESID 24 (V): N 121.205 121.205 119.137 2.068 RESID 24 (V): HA 3.826 3.826 3.828 -0.002 RESID 24 (V): CA 66.860 66.860 65.780 1.080 RESID 24 (V): CB 32.450 32.450 30.806 1.644 RESID 24 (V): H 8.194 8.194 8.180 0.014 RESID 25 (G): N 107.900 107.900 106.693 1.207 RESID 25 (G): CA 47.660 47.660 47.674 -0.014 RESID 25 (G): H 8.446 8.446 8.594 -0.148 RESID 26 (T): N 116.800 116.800 118.977 -2.177 RESID 26 (T): HA 4.109 4.109 3.973 0.136 RESID 26 (T): CA 66.300 66.300 66.677 -0.377 RESID 26 (T): CB 69.690 69.690 68.367 1.323 RESID 26 (T): H 7.992 7.992 7.624 0.368 RESID 27 (L): N 123.983 123.983 122.652 1.331 RESID 27 (L): HA 4.127 4.127 4.007 0.120 RESID 27 (L): CA 58.470 58.470 57.559 0.912 RESID 27 (L): CB 42.810 42.810 41.182 1.627 RESID 27 (L): H 7.934 7.934 7.958 -0.024 RESID 28 (K): N 117.513 117.513 119.093 -1.580 RESID 28 (K): HA 3.903 3.903 3.839 0.064 RESID 28 (K): CA 60.150 60.150 60.270 -0.120 RESID 28 (K): CB 32.730 32.730 32.197 0.533 RESID 28 (K): H 7.824 7.824 7.794 0.030 RESID 29 (K): N 119.275 119.275 118.580 0.695 RESID 29 (K): HA 4.151 4.151 3.988 0.163 RESID 29 (K): CA 59.460 59.460 59.704 -0.244 RESID 29 (K): CB 32.750 32.750 32.076 0.674 RESID 29 (K): H 7.685 7.685 7.693 -0.008 RESID 30 (R): N 119.090 119.090 119.232 -0.142 RESID 30 (R): HA 4.060 4.060 3.759 0.301 RESID 30 (R): CA 59.030 59.030 57.851 1.179 RESID 30 (R): CB 30.510 30.510 29.090 1.419 RESID 30 (R): H 7.709 7.709 7.241 0.468 RESID 31 (L): N 118.473 118.473 121.513 -3.040 RESID 31 (L): HA 3.977 3.977 3.982 -0.005 RESID 31 (L): CA 58.080 58.080 58.753 -0.673 RESID 31 (L): CB 41.320 41.320 41.663 -0.343 RESID 31 (L): H 7.595 7.595 8.119 -0.524 RESID 32 (D): N 120.020 120.020 118.570 1.450 RESID 32 (D): HA 4.439 4.439 4.241 0.198 RESID 32 (D): CA 57.980 57.980 57.550 0.430 RESID 32 (D): CB 40.880 40.880 40.462 0.418 RESID 32 (D): H 7.858 7.858 7.724 0.134 RESID 33 (K): N 119.708 119.708 120.554 -0.846 RESID 33 (K): HA 4.198 4.198 3.990 0.208 RESID 33 (K): CA 58.470 58.470 58.676 -0.206 RESID 33 (K): CB 32.190 32.190 31.628 0.562 RESID 33 (K): H 7.564 7.564 7.397 0.167 RESID 34 (F): N 118.256 118.256 117.610 0.646 RESID 34 (F): HA 4.251 4.251 4.191 0.060 RESID 34 (F): CA 60.710 60.710 60.014 0.696 RESID 34 (F): CB 38.750 38.750 37.602 1.148 RESID 34 (F): H 7.884 7.884 7.336 0.548 RESID 35 (N): N 117.779 117.779 118.178 -0.399 RESID 35 (N): HA 4.460 4.460 4.413 0.047 RESID 35 (N): CA 57.350 57.350 56.840 0.509 RESID 35 (N): CB 39.000 39.000 38.235 0.765 RESID 35 (N): H 8.054 8.054 7.979 0.075 RESID 36 (E): N 120.312 120.312 120.172 0.140 RESID 36 (E): HA 4.106 4.106 4.018 0.088 RESID 36 (E): CA 59.770 59.770 59.462 0.308 RESID 36 (E): CB 30.510 30.510 29.711 0.799 RESID 36 (E): H 7.983 7.983 7.866 0.117 RESID 37 (V): N 119.756 119.756 119.369 0.387 RESID 37 (V): HA 3.842 3.842 3.683 0.159 RESID 37 (V): CA 66.110 66.110 66.179 -0.069 RESID 37 (V): CB 32.680 32.680 31.671 1.009 RESID 37 (V): H 7.670 7.670 7.772 -0.102 RESID 38 (V): N 118.300 118.300 119.888 -1.588 RESID 38 (V): HA 3.677 3.677 3.642 0.035 RESID 38 (V): CA 66.550 66.550 67.058 -0.508 RESID 38 (V): CB 32.480 32.480 31.626 0.854 RESID 38 (V): H 8.159 8.159 8.532 -0.373 RESID 39 (S): N 113.952 113.952 115.380 -1.428 RESID 39 (S): HA 4.170 4.170 4.242 -0.072 RESID 39 (S): CA 61.880 61.880 61.233 0.647 RESID 39 (S): CB 63.740 63.740 63.066 0.674 RESID 39 (S): H 7.773 7.773 8.409 -0.636 RESID 40 (A): N 122.572 122.572 123.244 -0.672 RESID 40 (A): HA 4.425 4.425 4.253 0.172 RESID 40 (A): CA 52.880 52.880 54.645 -1.765 RESID 40 (A): CB 20.450 20.450 18.941 1.509 RESID 40 (A): H 7.436 7.436 7.698 -0.262 RESID 41 (L): N 120.677 120.677 114.541 6.136 RESID 41 (L): HA 4.381 4.381 4.525 -0.144 RESID 41 (L): CA 55.860 55.860 55.111 0.749 RESID 41 (L): CB 43.190 43.190 42.752 0.438 RESID 41 (L): H 7.499 7.499 7.353 0.146 RESID 42 (K): HA 4.285 4.285 4.008 0.277 RESID 42 (K): CA 58.250 58.250 57.778 0.472 RESID 42 (K): CB 33.870 33.870 32.139 1.731 RESID 43 (D): N 120.989 120.989 116.668 4.321 RESID 43 (D): HA 4.801 4.801 4.434 0.367 RESID 43 (D): CA 54.560 54.560 55.048 -0.488 RESID 43 (D): CB 43.440 43.440 41.162 2.278 RESID 43 (D): H 8.513 8.513 8.315 0.198 RESID 44 (G): N 108.379 108.379 109.497 -1.118 RESID 44 (G): CA 46.540 46.540 45.218 1.322 RESID 44 (G): H 8.425 8.425 8.364 0.061 RESID 45 (K): N 119.932 119.932 119.916 0.016 RESID 45 (K): HA 4.079 4.079 4.330 -0.251 RESID 45 (K): CA 60.520 60.520 58.830 1.690 RESID 45 (K): CB 31.070 31.070 30.868 0.202 RESID 45 (K): H 8.269 8.269 8.442 -0.173 RESID 46 (P): HA 4.308 4.308 4.476 -0.168 RESID 46 (P): CA 67.040 67.040 65.975 1.065 RESID 46 (P): CB 31.820 31.820 31.264 0.556 RESID 47 (E): N 118.526 118.526 116.333 2.193 RESID 47 (E): HA 4.133 4.133 4.074 0.059 RESID 47 (E): CA 60.170 60.170 59.146 1.024 RESID 47 (E): CB 29.910 29.910 28.723 1.187 RESID 47 (E): H 8.189 8.189 8.860 -0.671 RESID 48 (V): N 120.183 120.183 121.021 -0.838 RESID 48 (V): HA 3.912 3.912 3.610 0.302 RESID 48 (V): CA 66.300 66.300 66.355 -0.055 RESID 48 (V): CB 32.360 32.360 31.780 0.580 RESID 48 (V): H 7.744 7.744 7.264 0.480 RESID 49 (N): N 119.700 119.700 117.688 2.012 RESID 49 (N): HA 4.450 4.450 4.405 0.045 RESID 49 (N): CA 57.050 57.050 56.065 0.985 RESID 49 (N): CB 38.650 38.650 37.539 1.111 RESID 49 (N): H 8.582 8.582 8.859 -0.277 RESID 50 (R): N 121.009 121.009 120.803 0.206 RESID 50 (R): HA 4.137 4.137 4.134 0.003 RESID 50 (R): CA 59.770 59.770 58.962 0.809 RESID 50 (R): CB 30.770 30.770 30.153 0.617 RESID 50 (R): H 7.848 7.848 7.880 -0.032 RESID 51 (Q): N 119.394 119.394 118.929 0.465 RESID 51 (Q): HA 4.063 4.063 4.223 -0.160 RESID 51 (Q): CA 60.010 60.010 59.446 0.564 RESID 51 (Q): CB 29.770 29.770 29.085 0.685 RESID 51 (Q): H 7.685 7.685 7.704 -0.019 RESID 52 (I): N 122.006 122.006 119.465 2.541 RESID 52 (I): HA 3.454 3.454 3.729 -0.275 RESID 52 (I): CA 66.300 66.300 65.674 0.626 RESID 52 (I): CB 38.900 38.900 37.647 1.253 RESID 52 (I): H 8.293 8.293 8.805 -0.512 RESID 53 (K): N 121.163 121.163 120.067 1.096 RESID 53 (K): HA 4.171 4.171 4.032 0.139 RESID 53 (K): CA 59.050 59.050 59.359 -0.309 RESID 53 (K): CB 31.930 31.930 31.696 0.234 RESID 53 (K): H 8.169 8.169 8.034 0.135 RESID 54 (N): N 117.219 117.219 118.740 -1.521 RESID 54 (N): HA 4.483 4.483 4.467 0.016 RESID 54 (N): CA 56.610 56.610 55.507 1.103 RESID 54 (N): CB 38.440 38.440 37.655 0.785 RESID 54 (N): H 8.171 8.171 7.952 0.219 RESID 55 (L): N 123.907 123.907 121.326 2.581 RESID 55 (L): HA 4.205 4.205 4.143 0.062 RESID 55 (L): CA 58.840 58.840 58.071 0.769 RESID 55 (L): CB 42.070 42.070 41.768 0.302 RESID 55 (L): H 7.702 7.702 7.950 -0.248 RESID 56 (E): N 121.779 121.779 120.160 1.619 RESID 56 (E): HA 3.702 3.702 4.043 -0.341 RESID 56 (E): CA 61.450 61.450 59.557 1.893 RESID 56 (E): CB 30.330 30.330 29.452 0.878 RESID 56 (E): H 8.442 8.442 7.962 0.480 RESID 57 (I): N 119.133 119.133 119.803 -0.670 RESID 57 (I): HA 3.883 3.883 3.750 0.133 RESID 57 (I): CA 65.550 65.550 65.231 0.319 RESID 57 (I): CB 38.950 38.950 37.841 1.109 RESID 57 (I): H 8.531 8.531 8.212 0.319 RESID 58 (S): N 118.622 118.622 116.785 1.837 RESID 58 (S): HA 4.322 4.322 4.132 0.190 RESID 58 (S): CA 62.940 62.940 62.591 0.349 RESID 58 (S): CB 63.500 63.500 63.035 0.465 RESID 58 (S): H 8.027 8.027 7.577 0.450 RESID 59 (I): N 126.416 126.416 122.188 4.228 RESID 59 (I): HA 3.628 3.628 3.640 -0.012 RESID 59 (I): CA 66.910 66.910 65.782 1.128 RESID 59 (I): CB 39.160 39.160 37.874 1.286 RESID 59 (I): H 8.543 8.543 8.545 -0.002 RESID 60 (D): N 121.563 121.563 119.729 1.834 RESID 60 (D): HA 4.407 4.407 4.335 0.072 RESID 60 (D): CA 58.280 58.280 57.464 0.816 RESID 60 (D): CB 40.760 40.760 39.997 0.763 RESID 60 (D): H 8.406 8.406 7.955 0.451 RESID 61 (A): N 123.500 123.500 122.594 0.906 RESID 61 (A): HA 4.202 4.202 4.054 0.147 RESID 61 (A): CA 55.710 55.710 55.075 0.635 RESID 61 (A): CB 18.660 18.660 18.488 0.172 RESID 61 (A): H 8.538 8.538 8.017 0.521 RESID 62 (L): N 121.942 121.942 119.681 2.261 RESID 62 (L): HA 4.294 4.294 3.884 0.410 RESID 62 (L): CA 58.660 58.660 58.703 -0.043 RESID 62 (L): CB 41.140 41.140 41.852 -0.712 RESID 62 (L): H 7.801 7.801 7.754 0.047 RESID 63 (M): N 118.068 118.068 118.664 -0.596 RESID 63 (M): HA 3.945 3.945 3.866 0.079 RESID 63 (M): CA 60.330 60.330 59.278 1.052 RESID 63 (M): CB 33.110 33.110 32.457 0.653 RESID 63 (M): H 8.261 8.261 7.802 0.459 RESID 64 (A): N 120.428 120.428 118.212 2.216 RESID 64 (A): HA 4.101 4.101 4.099 0.002 RESID 64 (A): CA 55.770 55.770 54.518 1.252 RESID 64 (A): CB 18.770 18.770 18.414 0.356 RESID 64 (A): H 8.045 8.045 7.893 0.152 RESID 65 (K): N 121.947 121.947 116.757 5.190 RESID 65 (K): HA 4.039 4.039 4.257 -0.218 RESID 65 (K): CA 60.520 60.520 58.506 2.014 RESID 65 (K): CB 33.680 33.680 32.902 0.778 RESID 65 (K): H 8.063 8.063 7.628 0.435 RESID 66 (I): N 121.189 121.189 117.958 3.231 RESID 66 (I): HA 3.750 3.750 3.954 -0.204 RESID 66 (I): CA 65.740 65.740 62.385 3.355 RESID 66 (I): CB 39.120 39.120 37.351 1.769 RESID 66 (I): H 8.437 8.437 8.260 0.177 RESID 67 (K): N 117.119 117.119 118.862 -1.743 RESID 67 (K): HA 4.136 4.136 4.358 -0.222 RESID 67 (K): CA 59.210 59.210 57.442 1.768 RESID 67 (K): CB 33.680 33.680 33.051 0.629 RESID 67 (K): H 7.622 7.622 7.820 -0.198 RESID 68 (S): N 111.824 111.824 113.993 -2.169 RESID 68 (S): HA 4.602 4.602 4.701 -0.099 RESID 68 (S): CA 59.960 59.960 58.376 1.584 RESID 68 (S): CB 65.750 65.750 63.768 1.982 RESID 68 (S): H 7.750 7.750 7.806 -0.056 RESID 69 (T): N 115.916 115.916 113.646 2.270 RESID 69 (T): HA 4.596 4.596 4.505 0.091 RESID 69 (T): CA 62.460 62.460 62.024 0.436 RESID 69 (T): CB 71.650 71.650 69.752 1.898 RESID 69 (T): H 7.972 7.972 7.229 0.743 RESID 70 (M): N 121.343 121.343 120.445 0.898 RESID 70 (M): HA 4.551 4.551 4.715 -0.164 RESID 70 (M): CA 56.050 56.050 54.513 1.537 RESID 70 (M): CB 32.500 32.500 33.511 -1.011 RESID 70 (M): H 8.306 8.306 8.323 -0.017 RESID 71 (M): N 123.196 123.196 121.645 1.551 RESID 71 (M): HA 4.706 4.706 4.378 0.328 RESID 71 (M): CA 55.860 55.860 56.355 -0.494 RESID 71 (M): CB 37.620 37.620 33.091 4.529 RESID 71 (M): H 8.114 8.114 7.721 0.393 RESID 72 (T): N 113.158 113.158 117.621 -4.463 RESID 72 (T): HA 4.483 4.483 4.438 0.045 RESID 72 (T): CA 61.080 61.080 62.163 -1.083 RESID 72 (T): CB 71.670 71.670 69.668 2.002 RESID 72 (T): H 8.486 8.486 8.218 0.268 RESID 73 (R): N 121.911 121.911 124.942 -3.031 RESID 73 (R): HA 3.909 3.909 3.936 -0.027 RESID 73 (R): CA 60.520 60.520 60.032 0.488 RESID 73 (R): CB 30.330 30.330 30.088 0.242 RESID 73 (R): H 8.961 8.961 8.782 0.179 RESID 74 (E): N 118.955 118.955 119.298 -0.343 RESID 74 (E): HA 4.032 4.032 4.029 0.003 RESID 74 (E): CA 60.890 60.890 60.639 0.251 RESID 74 (E): CB 29.960 29.960 28.991 0.969 RESID 74 (E): H 8.833 8.833 8.804 0.029 RESID 75 (Q): N 121.077 121.077 118.834 2.243 RESID 75 (Q): HA 3.990 3.990 4.090 -0.100 RESID 75 (Q): CA 59.400 59.400 59.024 0.376 RESID 75 (Q): CB 29.390 29.390 28.447 0.943 RESID 75 (Q): H 7.801 7.801 7.660 0.141 RESID 76 (I): N 120.016 120.016 118.723 1.293 RESID 76 (I): HA 3.429 3.429 3.834 -0.405 RESID 76 (I): CA 66.860 66.860 63.215 3.644 RESID 76 (I): CB 38.710 38.710 36.674 2.036 RESID 76 (I): H 8.250 8.250 7.428 0.822 RESID 77 (Q): N 119.153 119.153 120.647 -1.494 RESID 77 (Q): HA 3.767 3.767 3.976 -0.209 RESID 77 (Q): CA 59.770 59.770 59.878 -0.108 RESID 77 (Q): CB 29.080 29.080 28.480 0.600 RESID 77 (Q): H 8.295 8.295 8.347 -0.052 RESID 78 (K): N 118.200 118.200 119.812 -1.612 RESID 78 (K): HA 4.154 4.154 4.005 0.149 RESID 78 (K): CA 60.150 60.150 59.821 0.329 RESID 78 (K): CB 33.310 33.310 32.208 1.102 RESID 78 (K): H 7.839 7.839 7.827 0.012 RESID 79 (E): N 120.133 120.133 119.989 0.144 RESID 79 (E): HA 4.142 4.142 4.006 0.136 RESID 79 (E): CA 60.330 60.330 59.529 0.801 RESID 79 (E): CB 30.610 30.610 29.674 0.936 RESID 79 (E): H 7.899 7.899 7.837 0.062 RESID 80 (Y): N 122.505 122.505 119.565 2.940 RESID 80 (Y): HA 3.942 3.942 4.218 -0.276 RESID 80 (Y): CA 62.760 62.760 61.427 1.333 RESID 80 (Y): CB 39.470 39.470 38.416 1.054 RESID 80 (Y): H 9.023 9.023 8.301 0.722 RESID 81 (D): N 120.497 120.497 119.512 0.985 RESID 81 (D): HA 4.217 4.217 4.338 -0.121 RESID 81 (D): CA 58.100 58.100 56.733 1.367 RESID 81 (D): CB 40.640 40.640 40.424 0.216 RESID 81 (D): H 9.089 9.089 7.822 1.267 RESID 82 (A): N 122.397 122.397 122.156 0.241 RESID 82 (A): HA 4.187 4.187 4.014 0.173 RESID 82 (A): CA 55.830 55.830 55.175 0.655 RESID 82 (A): CB 18.920 18.920 18.581 0.339 RESID 82 (A): H 7.636 7.636 8.181 -0.545 RESID 83 (L): N 121.806 121.806 118.322 3.484 RESID 83 (L): HA 4.145 4.145 4.029 0.116 RESID 83 (L): CA 58.280 58.280 57.794 0.486 RESID 83 (L): CB 42.860 42.860 42.067 0.793 RESID 83 (L): H 7.727 7.727 7.610 0.117 RESID 84 (V): N 123.560 123.560 120.101 3.459 RESID 84 (V): HA 3.305 3.305 3.506 -0.201 RESID 84 (V): CA 68.040 68.040 66.660 1.380 RESID 84 (V): CB 32.190 32.190 31.151 1.039 RESID 84 (V): H 8.560 8.560 7.726 0.834 RESID 85 (K): N 121.398 121.398 120.276 1.122 RESID 85 (K): HA 4.092 4.092 3.998 0.094 RESID 85 (K): CA 60.250 60.250 58.885 1.365 RESID 85 (K): CB 32.760 32.760 31.944 0.816 RESID 85 (K): H 7.956 7.956 8.552 -0.596 RESID 86 (S): N 114.825 114.825 115.640 -0.815 RESID 86 (S): HA 4.298 4.298 4.232 0.066 RESID 86 (S): CA 62.810 62.810 61.672 1.138 RESID 86 (S): CB 63.640 63.640 63.034 0.606 RESID 86 (S): H 8.284 8.284 7.885 0.399 RESID 87 (S): N 118.845 118.845 117.619 1.226 RESID 87 (S): HA 4.269 4.269 4.003 0.266 RESID 87 (S): CA 62.940 62.940 61.968 0.972 RESID 87 (S): CB 63.870 63.870 62.763 1.107 RESID 87 (S): H 8.421 8.421 8.241 0.180 RESID 88 (E): N 124.809 124.809 121.098 3.711 RESID 88 (E): HA 4.052 4.052 3.910 0.142 RESID 88 (E): CA 60.230 60.230 59.463 0.767 RESID 88 (E): CB 30.230 30.230 29.602 0.628 RESID 88 (E): H 8.376 8.376 7.768 0.608 RESID 89 (D): N 122.193 122.193 120.098 2.095 RESID 89 (D): HA 4.411 4.411 4.383 0.028 RESID 89 (D): CA 57.910 57.910 56.972 0.938 RESID 89 (D): CB 40.580 40.580 40.848 -0.268 RESID 89 (D): H 8.734 8.734 7.759 0.975 RESID 90 (L): N 123.280 123.280 121.385 1.895 RESID 90 (L): HA 4.290 4.290 3.899 0.391 RESID 90 (L): CA 58.560 58.560 58.202 0.359 RESID 90 (L): CB 42.030 42.030 41.882 0.148 RESID 90 (L): H 7.986 7.986 7.414 0.572 RESID 91 (L): N 120.488 120.488 118.511 1.977 RESID 91 (L): HA 3.838 3.838 3.803 0.035 RESID 91 (L): CA 59.200 59.200 58.007 1.193 RESID 91 (L): CB 41.510 41.510 40.947 0.563 RESID 91 (L): H 8.280 8.280 7.704 0.576 RESID 92 (S): N 113.817 113.817 114.524 -0.707 RESID 92 (S): HA 4.235 4.235 4.020 0.215 RESID 92 (S): CA 62.200 62.200 62.207 -0.007 RESID 92 (S): CB 63.440 63.440 62.914 0.526 RESID 92 (S): H 8.219 8.219 8.325 -0.106 RESID 93 (A): N 124.902 124.902 123.868 1.034 RESID 93 (A): HA 4.166 4.166 4.132 0.034 RESID 93 (A): CA 55.860 55.860 54.852 1.008 RESID 93 (A): CB 18.760 18.760 18.267 0.493 RESID 93 (A): H 7.949 7.949 7.734 0.215 RESID 94 (L): N 120.602 120.602 119.541 1.061 RESID 94 (L): HA 4.067 4.067 3.886 0.180 RESID 94 (L): CA 58.470 58.470 58.147 0.323 RESID 94 (L): CB 42.610 42.610 41.825 0.785 RESID 94 (L): H 8.587 8.587 7.733 0.854 RESID 95 (Q): N 119.525 119.525 118.779 0.746 RESID 95 (Q): HA 4.048 4.048 3.943 0.105 RESID 95 (Q): CA 59.590 59.590 59.217 0.373 RESID 95 (Q): CB 28.840 28.840 28.177 0.663 RESID 95 (Q): H 8.561 8.561 8.636 -0.075 RESID 96 (K): N 121.075 121.075 118.116 2.959 RESID 96 (K): HA 4.137 4.137 3.970 0.167 RESID 96 (K): CA 60.050 60.050 59.081 0.968 RESID 96 (K): CB 32.940 32.940 32.022 0.918 RESID 96 (K): H 8.003 8.003 7.862 0.141 RESID 97 (K): N 121.415 121.415 120.479 0.936 RESID 97 (K): HA 4.125 4.125 3.964 0.161 RESID 97 (K): CA 59.970 59.970 59.707 0.263 RESID 97 (K): CB 33.120 33.120 32.208 0.912 RESID 97 (K): H 7.903 7.903 7.732 0.171 RESID 98 (K): N 121.081 121.081 119.164 1.917 RESID 98 (K): HA 3.982 3.982 4.073 -0.091 RESID 98 (K): CA 60.010 60.010 59.497 0.513 RESID 98 (K): CB 33.120 33.120 32.313 0.807 RESID 98 (K): H 8.202 8.202 7.924 0.278 RESID 99 (Q): N 119.576 119.576 117.289 2.287 RESID 99 (Q): HA 4.124 4.124 4.087 0.037 RESID 99 (Q): CA 59.810 59.810 58.328 1.482 RESID 99 (Q): CB 28.960 28.960 28.663 0.297 RESID 99 (Q): H 8.125 8.125 7.790 0.335 RESID 100 (Q): N 120.009 120.009 118.494 1.515 RESID 100 (Q): HA 4.121 4.121 4.167 -0.046 RESID 100 (Q): CA 59.590 59.590 56.887 2.703 RESID 100 (Q): CB 29.020 29.020 29.494 -0.474 RESID 100 (Q): H 8.341 8.341 7.561 0.780 RESID 101 (E): N 121.718 121.718 115.026 6.692 RESID 101 (E): HA 4.135 4.135 3.972 0.163 RESID 101 (E): CA 60.430 60.430 57.614 2.816 RESID 101 (E): CB 30.140 30.140 28.549 1.591 RESID 101 (E): H 8.275 8.275 7.926 0.349 RESID 102 (E): N 121.412 121.412 117.504 3.908 RESID 102 (E): HA 4.116 4.116 4.514 -0.398 RESID 102 (E): CA 59.960 59.960 55.061 4.899 RESID 102 (E): CB 30.290 30.290 31.468 -1.178 RESID 102 (E): H 8.330 8.330 8.123 0.207 N HA C CA CB H RESID 18 (P): ----- 0.110 ----- 1.529 1.368 ----- RESID 19 (G): ----- ----- ----- 1.850 ----- ----- RESID 20 (S): ----- -0.199 ----- 1.526 0.654 ----- RESID 21 (L): -0.224 0.077 ----- -0.638 1.545 -0.150 RESID 22 (V): 1.260 0.119 ----- -0.700 1.171 -0.562 RESID 23 (K): 3.054 0.151 ----- -0.633 0.560 0.390 RESID 24 (V): 2.068 -0.002 ----- 1.080 1.644 0.014 RESID 25 (G): 1.207 ----- ----- -0.014 ----- -0.148 RESID 26 (T): -2.177 0.136 ----- -0.377 1.323 0.368 RESID 27 (L): 1.331 0.120 ----- 0.912 1.627 -0.024 RESID 28 (K): -1.580 0.064 ----- -0.120 0.533 0.030 RESID 29 (K): 0.695 0.163 ----- -0.244 0.674 -0.008 RESID 30 (R): -0.142 0.301 ----- 1.179 1.419 0.468 RESID 31 (L): -3.040 -0.005 ----- -0.673 -0.343 -0.524 RESID 32 (D): 1.450 0.198 ----- 0.430 0.418 0.134 RESID 33 (K): -0.846 0.208 ----- -0.206 0.562 0.167 RESID 34 (F): 0.646 0.060 ----- 0.696 1.148 0.548 RESID 35 (N): -0.399 0.047 ----- 0.509 0.765 0.075 RESID 36 (E): 0.140 0.088 ----- 0.308 0.799 0.117 RESID 37 (V): 0.387 0.159 ----- -0.069 1.009 -0.102 RESID 38 (V): -1.588 0.035 ----- -0.508 0.854 -0.373 RESID 39 (S): -1.428 -0.072 ----- 0.647 0.674 -0.636 RESID 40 (A): -0.672 0.172 ----- -1.765 1.509 -0.262 RESID 41 (L): 6.136 -0.144 ----- 0.749 0.438 0.146 RESID 42 (K): ----- 0.277 ----- 0.472 1.731 ----- RESID 43 (D): 4.321 0.367 ----- -0.488 2.278 0.198 RESID 44 (G): -1.118 ----- ----- 1.322 ----- 0.061 RESID 45 (K): 0.016 -0.251 ----- 1.690 0.202 -0.173 RESID 46 (P): ----- -0.168 ----- 1.065 0.556 ----- RESID 47 (E): 2.193 0.059 ----- 1.024 1.187 -0.671 RESID 48 (V): -0.838 0.302 ----- -0.055 0.580 0.480 RESID 49 (N): 2.012 0.045 ----- 0.985 1.111 -0.277 RESID 50 (R): 0.206 0.003 ----- 0.809 0.617 -0.032 RESID 51 (Q): 0.465 -0.160 ----- 0.564 0.685 -0.019 RESID 52 (I): 2.541 -0.275 ----- 0.626 1.253 -0.512 RESID 53 (K): 1.096 0.139 ----- -0.309 0.234 0.135 RESID 54 (N): -1.521 0.016 ----- 1.103 0.785 0.219 RESID 55 (L): 2.581 0.062 ----- 0.769 0.302 -0.248 RESID 56 (E): 1.619 -0.341 ----- 1.893 0.878 0.480 RESID 57 (I): -0.670 0.133 ----- 0.319 1.109 0.319 RESID 58 (S): 1.837 0.190 ----- 0.349 0.465 0.450 RESID 59 (I): 4.228 -0.012 ----- 1.128 1.286 -0.002 RESID 60 (D): 1.834 0.072 ----- 0.816 0.763 0.451 RESID 61 (A): 0.906 0.147 ----- 0.635 0.172 0.521 RESID 62 (L): 2.261 0.410 ----- -0.043 -0.712 0.047 RESID 63 (M): -0.596 0.079 ----- 1.052 0.653 0.459 RESID 64 (A): 2.216 0.002 ----- 1.252 0.356 0.152 RESID 65 (K): 5.190 -0.218 ----- 2.014 0.778 0.435 RESID 66 (I): 3.231 -0.204 ----- 3.355 1.769 0.177 RESID 67 (K): -1.743 -0.222 ----- 1.768 0.629 -0.198 RESID 68 (S): -2.169 -0.099 ----- 1.584 1.982 -0.056 RESID 69 (T): 2.270 0.091 ----- 0.436 1.898 0.743 RESID 70 (M): 0.898 -0.164 ----- 1.537 -1.011 -0.017 RESID 71 (M): 1.551 0.328 ----- -0.494 4.529 0.393 RESID 72 (T): -4.463 0.045 ----- -1.083 2.002 0.268 RESID 73 (R): -3.031 -0.027 ----- 0.488 0.242 0.179 RESID 74 (E): -0.343 0.003 ----- 0.251 0.969 0.029 RESID 75 (Q): 2.243 -0.100 ----- 0.376 0.943 0.141 RESID 76 (I): 1.293 -0.405 ----- 3.644 2.036 0.822 RESID 77 (Q): -1.494 -0.209 ----- -0.108 0.600 -0.052 RESID 78 (K): -1.612 0.149 ----- 0.329 1.102 0.012 RESID 79 (E): 0.144 0.136 ----- 0.801 0.936 0.062 RESID 80 (Y): 2.940 -0.276 ----- 1.333 1.054 0.722 RESID 81 (D): 0.985 -0.121 ----- 1.367 0.216 1.267 RESID 82 (A): 0.241 0.173 ----- 0.655 0.339 -0.545 RESID 83 (L): 3.484 0.116 ----- 0.486 0.793 0.117 RESID 84 (V): 3.459 -0.201 ----- 1.380 1.039 0.834 RESID 85 (K): 1.122 0.094 ----- 1.365 0.816 -0.596 RESID 86 (S): -0.815 0.066 ----- 1.138 0.606 0.399 RESID 87 (S): 1.226 0.266 ----- 0.972 1.107 0.180 RESID 88 (E): 3.711 0.142 ----- 0.767 0.628 0.608 RESID 89 (D): 2.095 0.028 ----- 0.938 -0.268 0.975 RESID 90 (L): 1.895 0.391 ----- 0.359 0.148 0.572 RESID 91 (L): 1.977 0.035 ----- 1.193 0.563 0.576 RESID 92 (S): -0.707 0.215 ----- -0.007 0.526 -0.106 RESID 93 (A): 1.034 0.034 ----- 1.008 0.493 0.215 RESID 94 (L): 1.061 0.180 ----- 0.323 0.785 0.854 RESID 95 (Q): 0.746 0.105 ----- 0.373 0.663 -0.075 RESID 96 (K): 2.959 0.167 ----- 0.968 0.918 0.141 RESID 97 (K): 0.936 0.161 ----- 0.263 0.912 0.171 RESID 98 (K): 1.917 -0.091 ----- 0.513 0.807 0.278 RESID 99 (Q): 2.287 0.037 ----- 1.482 0.297 0.335 RESID 100 (Q): 1.515 -0.046 ----- 2.703 -0.474 0.780 RESID 101 (E): 6.692 0.163 ----- 2.816 1.591 0.349 RESID 102 (E): 3.908 -0.398 ----- 4.899 -1.178 0.207 DATA CS_STAT_INFO N RMS: 2.245 ppm Count: 81 Average Difference: -0.968 +/- 2.038 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 90 Average Difference: -0.043 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 86 Average Difference: -0.765 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 82 Average Difference: -0.837 +/- 0.759 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 81 Average Difference: -0.157 +/- 0.385 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 113.376 -3.020 RESID 17 (G): CA 45.610 45.610 45.825 -0.215 RESID 17 (G): H 8.065 8.065 8.334 -0.269 RESID 18 (P): HA 4.393 4.393 4.492 -0.099 RESID 18 (P): CA 64.670 64.670 62.775 1.895 RESID 18 (P): CB 32.700 32.700 32.490 0.210 RESID 19 (G): CA 46.730 46.730 45.678 1.052 RESID 20 (S): HA 4.192 4.192 4.260 -0.068 RESID 20 (S): CA 60.960 60.960 61.312 -0.352 RESID 20 (S): CB 64.250 64.250 63.092 1.158 RESID 21 (L): N 122.731 122.731 122.443 0.288 RESID 21 (L): HA 4.120 4.120 4.083 0.037 RESID 21 (L): CA 57.720 57.720 57.342 0.378 RESID 21 (L): CB 42.970 42.970 41.706 1.264 RESID 21 (L): H 8.052 8.052 8.069 -0.017 RESID 22 (V): N 119.948 119.948 119.122 0.826 RESID 22 (V): HA 3.753 3.753 3.452 0.301 RESID 22 (V): CA 65.350 65.350 66.778 -1.429 RESID 22 (V): CB 32.600 32.600 31.273 1.327 RESID 22 (V): H 7.676 7.676 7.737 -0.061 RESID 23 (K): N 122.400 122.400 119.657 2.743 RESID 23 (K): HA 4.187 4.187 3.999 0.188 RESID 23 (K): CA 58.830 58.830 59.218 -0.388 RESID 23 (K): CB 32.560 32.560 31.934 0.626 RESID 23 (K): H 7.830 7.830 7.587 0.243 RESID 24 (V): N 121.205 121.205 119.004 2.201 RESID 24 (V): HA 3.826 3.826 3.905 -0.079 RESID 24 (V): CA 66.860 66.860 66.817 0.043 RESID 24 (V): CB 32.450 32.450 31.439 1.011 RESID 24 (V): H 8.194 8.194 7.757 0.437 RESID 25 (G): N 107.900 107.900 106.358 1.542 RESID 25 (G): CA 47.660 47.660 47.715 -0.055 RESID 25 (G): H 8.446 8.446 8.288 0.158 RESID 26 (T): N 116.800 116.800 118.995 -2.195 RESID 26 (T): HA 4.109 4.109 3.903 0.206 RESID 26 (T): CA 66.300 66.300 66.089 0.211 RESID 26 (T): CB 69.690 69.690 68.142 1.548 RESID 26 (T): H 7.992 7.992 8.133 -0.141 RESID 27 (L): N 123.983 123.983 122.398 1.585 RESID 27 (L): HA 4.127 4.127 3.977 0.150 RESID 27 (L): CA 58.470 58.470 57.825 0.645 RESID 27 (L): CB 42.810 42.810 41.762 1.048 RESID 27 (L): H 7.934 7.934 7.838 0.096 RESID 28 (K): N 117.513 117.513 119.485 -1.972 RESID 28 (K): HA 3.903 3.903 3.925 -0.022 RESID 28 (K): CA 60.150 60.150 59.948 0.202 RESID 28 (K): CB 32.730 32.730 32.184 0.546 RESID 28 (K): H 7.824 7.824 7.750 0.074 RESID 29 (K): N 119.275 119.275 119.139 0.136 RESID 29 (K): HA 4.151 4.151 4.005 0.146 RESID 29 (K): CA 59.460 59.460 59.144 0.316 RESID 29 (K): CB 32.750 32.750 31.976 0.774 RESID 29 (K): H 7.685 7.685 7.668 0.017 RESID 30 (R): N 119.090 119.090 119.925 -0.835 RESID 30 (R): HA 4.060 4.060 3.761 0.299 RESID 30 (R): CA 59.030 59.030 58.643 0.387 RESID 30 (R): CB 30.510 30.510 29.616 0.894 RESID 30 (R): H 7.709 7.709 7.579 0.130 RESID 31 (L): N 118.473 118.473 121.048 -2.575 RESID 31 (L): HA 3.977 3.977 4.133 -0.156 RESID 31 (L): CA 58.080 58.080 58.048 0.032 RESID 31 (L): CB 41.320 41.320 41.685 -0.366 RESID 31 (L): H 7.595 7.595 8.112 -0.517 RESID 32 (D): N 120.020 120.020 119.136 0.884 RESID 32 (D): HA 4.439 4.439 4.294 0.145 RESID 32 (D): CA 57.980 57.980 57.675 0.305 RESID 32 (D): CB 40.880 40.880 40.344 0.536 RESID 32 (D): H 7.858 7.858 7.818 0.040 RESID 33 (K): N 119.708 119.708 120.822 -1.114 RESID 33 (K): HA 4.198 4.198 4.254 -0.056 RESID 33 (K): CA 58.470 58.470 58.275 0.195 RESID 33 (K): CB 32.190 32.190 31.668 0.522 RESID 33 (K): H 7.564 7.564 7.698 -0.134 RESID 34 (F): N 118.256 118.256 118.015 0.241 RESID 34 (F): HA 4.251 4.251 4.201 0.050 RESID 34 (F): CA 60.710 60.710 60.487 0.223 RESID 34 (F): CB 38.750 38.750 37.867 0.883 RESID 34 (F): H 7.884 7.884 7.541 0.343 RESID 35 (N): N 117.779 117.779 117.996 -0.217 RESID 35 (N): HA 4.460 4.460 4.399 0.061 RESID 35 (N): CA 57.350 57.350 56.698 0.652 RESID 35 (N): CB 39.000 39.000 38.094 0.906 RESID 35 (N): H 8.054 8.054 8.088 -0.034 RESID 36 (E): N 120.312 120.312 120.611 -0.299 RESID 36 (E): HA 4.106 4.106 4.027 0.079 RESID 36 (E): CA 59.770 59.770 59.702 0.068 RESID 36 (E): CB 30.510 30.510 29.752 0.758 RESID 36 (E): H 7.983 7.983 7.721 0.262 RESID 37 (V): N 119.756 119.756 119.645 0.111 RESID 37 (V): HA 3.842 3.842 3.713 0.129 RESID 37 (V): CA 66.110 66.110 66.885 -0.775 RESID 37 (V): CB 32.680 32.680 31.626 1.054 RESID 37 (V): H 7.670 7.670 7.780 -0.110 RESID 38 (V): N 118.300 118.300 119.021 -0.721 RESID 38 (V): HA 3.677 3.677 3.719 -0.042 RESID 38 (V): CA 66.550 66.550 64.725 1.825 RESID 38 (V): CB 32.480 32.480 30.575 1.905 RESID 38 (V): H 8.159 8.159 8.456 -0.297 RESID 39 (S): N 113.952 113.952 115.823 -1.871 RESID 39 (S): HA 4.170 4.170 4.264 -0.094 RESID 39 (S): CA 61.880 61.880 61.095 0.785 RESID 39 (S): CB 63.740 63.740 63.008 0.733 RESID 39 (S): H 7.773 7.773 8.158 -0.385 RESID 40 (A): N 122.572 122.572 123.170 -0.598 RESID 40 (A): HA 4.425 4.425 4.176 0.249 RESID 40 (A): CA 52.880 52.880 54.623 -1.743 RESID 40 (A): CB 20.450 20.450 19.062 1.388 RESID 40 (A): H 7.436 7.436 7.675 -0.239 RESID 41 (L): N 120.677 120.677 113.564 7.113 RESID 41 (L): HA 4.381 4.381 4.461 -0.080 RESID 41 (L): CA 55.860 55.860 55.153 0.707 RESID 41 (L): CB 43.190 43.190 42.404 0.786 RESID 41 (L): H 7.499 7.499 7.406 0.093 RESID 42 (K): HA 4.285 4.285 3.966 0.319 RESID 42 (K): CA 58.250 58.250 57.608 0.642 RESID 42 (K): CB 33.870 33.870 31.785 2.085 RESID 43 (D): N 120.989 120.989 115.567 5.422 RESID 43 (D): HA 4.801 4.801 4.419 0.382 RESID 43 (D): CA 54.560 54.560 55.347 -0.787 RESID 43 (D): CB 43.440 43.440 41.196 2.244 RESID 43 (D): H 8.513 8.513 8.373 0.140 RESID 44 (G): N 108.379 108.379 108.404 -0.025 RESID 44 (G): CA 46.540 46.540 45.714 0.826 RESID 44 (G): H 8.425 8.425 8.480 -0.055 RESID 45 (K): N 119.932 119.932 120.364 -0.432 RESID 45 (K): HA 4.079 4.079 4.107 -0.028 RESID 45 (K): CA 60.520 60.520 59.652 0.868 RESID 45 (K): CB 31.070 31.070 30.185 0.885 RESID 45 (K): H 8.269 8.269 8.527 -0.258 RESID 46 (P): HA 4.308 4.308 4.297 0.011 RESID 46 (P): CA 67.040 67.040 65.882 1.159 RESID 46 (P): CB 31.820 31.820 31.411 0.409 RESID 47 (E): N 118.526 118.526 118.735 -0.209 RESID 47 (E): HA 4.133 4.133 4.143 -0.010 RESID 47 (E): CA 60.170 60.170 59.439 0.731 RESID 47 (E): CB 29.910 29.910 29.508 0.402 RESID 47 (E): H 8.189 8.189 8.361 -0.172 RESID 48 (V): N 120.183 120.183 120.350 -0.167 RESID 48 (V): HA 3.912 3.912 3.938 -0.026 RESID 48 (V): CA 66.300 66.300 66.404 -0.104 RESID 48 (V): CB 32.360 32.360 31.870 0.490 RESID 48 (V): H 7.744 7.744 8.206 -0.462 RESID 49 (N): N 119.700 119.700 117.391 2.309 RESID 49 (N): HA 4.450 4.450 4.419 0.031 RESID 49 (N): CA 57.050 57.050 56.262 0.788 RESID 49 (N): CB 38.650 38.650 37.840 0.810 RESID 49 (N): H 8.582 8.582 8.758 -0.176 RESID 50 (R): N 121.009 121.009 120.545 0.464 RESID 50 (R): HA 4.137 4.137 4.025 0.112 RESID 50 (R): CA 59.770 59.770 59.468 0.302 RESID 50 (R): CB 30.770 30.770 30.381 0.389 RESID 50 (R): H 7.848 7.848 7.931 -0.083 RESID 51 (Q): N 119.394 119.394 118.613 0.781 RESID 51 (Q): HA 4.063 4.063 4.135 -0.072 RESID 51 (Q): CA 60.010 60.010 58.748 1.262 RESID 51 (Q): CB 29.770 29.770 28.599 1.171 RESID 51 (Q): H 7.685 7.685 7.798 -0.113 RESID 52 (I): N 122.006 122.006 121.083 0.923 RESID 52 (I): HA 3.454 3.454 3.724 -0.270 RESID 52 (I): CA 66.300 66.300 65.215 1.085 RESID 52 (I): CB 38.900 38.900 37.394 1.506 RESID 52 (I): H 8.293 8.293 8.995 -0.702 RESID 53 (K): N 121.163 121.163 120.567 0.596 RESID 53 (K): HA 4.171 4.171 4.027 0.144 RESID 53 (K): CA 59.050 59.050 59.382 -0.332 RESID 53 (K): CB 31.930 31.930 31.986 -0.056 RESID 53 (K): H 8.169 8.169 7.808 0.361 RESID 54 (N): N 117.219 117.219 118.630 -1.411 RESID 54 (N): HA 4.483 4.483 4.415 0.068 RESID 54 (N): CA 56.610 56.610 56.080 0.530 RESID 54 (N): CB 38.440 38.440 37.861 0.579 RESID 54 (N): H 8.171 8.171 7.877 0.294 RESID 55 (L): N 123.907 123.907 120.769 3.138 RESID 55 (L): HA 4.205 4.205 4.139 0.066 RESID 55 (L): CA 58.840 58.840 58.349 0.491 RESID 55 (L): CB 42.070 42.070 40.981 1.089 RESID 55 (L): H 7.702 7.702 8.056 -0.354 RESID 56 (E): N 121.779 121.779 119.817 1.962 RESID 56 (E): HA 3.702 3.702 4.053 -0.351 RESID 56 (E): CA 61.450 61.450 59.707 1.743 RESID 56 (E): CB 30.330 30.330 29.501 0.829 RESID 56 (E): H 8.442 8.442 7.938 0.504 RESID 57 (I): N 119.133 119.133 119.955 -0.822 RESID 57 (I): HA 3.883 3.883 3.730 0.153 RESID 57 (I): CA 65.550 65.550 65.188 0.362 RESID 57 (I): CB 38.950 38.950 37.782 1.168 RESID 57 (I): H 8.531 8.531 8.597 -0.066 RESID 58 (S): N 118.622 118.622 115.826 2.796 RESID 58 (S): HA 4.322 4.322 4.113 0.209 RESID 58 (S): CA 62.940 62.940 61.976 0.964 RESID 58 (S): CB 63.500 63.500 62.900 0.600 RESID 58 (S): H 8.027 8.027 7.939 0.088 RESID 59 (I): N 126.416 126.416 121.713 4.703 RESID 59 (I): HA 3.628 3.628 3.610 0.018 RESID 59 (I): CA 66.910 66.910 65.882 1.028 RESID 59 (I): CB 39.160 39.160 37.843 1.317 RESID 59 (I): H 8.543 8.543 8.345 0.198 RESID 60 (D): N 121.563 121.563 119.984 1.579 RESID 60 (D): HA 4.407 4.407 4.330 0.077 RESID 60 (D): CA 58.280 58.280 58.178 0.102 RESID 60 (D): CB 40.760 40.760 40.385 0.375 RESID 60 (D): H 8.406 8.406 7.999 0.407 RESID 61 (A): N 123.500 123.500 122.652 0.848 RESID 61 (A): HA 4.202 4.202 4.049 0.153 RESID 61 (A): CA 55.710 55.710 55.116 0.594 RESID 61 (A): CB 18.660 18.660 18.467 0.193 RESID 61 (A): H 8.538 8.538 8.019 0.519 RESID 62 (L): N 121.942 121.942 119.975 1.967 RESID 62 (L): HA 4.294 4.294 3.901 0.393 RESID 62 (L): CA 58.660 58.660 58.514 0.145 RESID 62 (L): CB 41.140 41.140 41.845 -0.705 RESID 62 (L): H 7.801 7.801 7.738 0.063 RESID 63 (M): N 118.068 118.068 118.607 -0.539 RESID 63 (M): HA 3.945 3.945 3.869 0.076 RESID 63 (M): CA 60.330 60.330 59.270 1.060 RESID 63 (M): CB 33.110 33.110 32.446 0.665 RESID 63 (M): H 8.261 8.261 7.806 0.455 RESID 64 (A): N 120.428 120.428 118.242 2.186 RESID 64 (A): HA 4.101 4.101 4.055 0.046 RESID 64 (A): CA 55.770 55.770 54.782 0.988 RESID 64 (A): CB 18.770 18.770 18.294 0.476 RESID 64 (A): H 8.045 8.045 8.006 0.039 RESID 65 (K): N 121.947 121.947 118.569 3.378 RESID 65 (K): HA 4.039 4.039 4.271 -0.232 RESID 65 (K): CA 60.520 60.520 58.835 1.685 RESID 65 (K): CB 33.680 33.680 32.687 0.993 RESID 65 (K): H 8.063 8.063 7.878 0.185 RESID 66 (I): N 121.189 121.189 120.116 1.073 RESID 66 (I): HA 3.750 3.750 3.948 -0.198 RESID 66 (I): CA 65.740 65.740 62.727 3.013 RESID 66 (I): CB 39.120 39.120 37.125 1.995 RESID 66 (I): H 8.437 8.437 8.404 0.033 RESID 67 (K): N 117.119 117.119 119.280 -2.161 RESID 67 (K): HA 4.136 4.136 4.325 -0.189 RESID 67 (K): CA 59.210 59.210 58.179 1.031 RESID 67 (K): CB 33.680 33.680 33.434 0.246 RESID 67 (K): H 7.622 7.622 7.974 -0.352 RESID 68 (S): N 111.824 111.824 114.427 -2.603 RESID 68 (S): HA 4.602 4.602 4.621 -0.019 RESID 68 (S): CA 59.960 59.960 58.621 1.339 RESID 68 (S): CB 65.750 65.750 63.159 2.591 RESID 68 (S): H 7.750 7.750 7.823 -0.073 RESID 69 (T): N 115.916 115.916 110.884 5.032 RESID 69 (T): HA 4.596 4.596 4.279 0.317 RESID 69 (T): CA 62.460 62.460 61.309 1.151 RESID 69 (T): CB 71.650 71.650 70.222 1.428 RESID 69 (T): H 7.972 7.972 7.093 0.879 RESID 70 (M): N 121.343 121.343 121.975 -0.632 RESID 70 (M): HA 4.551 4.551 4.466 0.085 RESID 70 (M): CA 56.050 56.050 54.935 1.115 RESID 70 (M): CB 32.500 32.500 30.718 1.782 RESID 70 (M): H 8.306 8.306 8.679 -0.373 RESID 71 (M): N 123.196 123.196 125.049 -1.853 RESID 71 (M): HA 4.706 4.706 4.474 0.232 RESID 71 (M): CA 55.860 55.860 55.313 0.547 RESID 71 (M): CB 37.620 37.620 33.200 4.420 RESID 71 (M): H 8.114 8.114 7.911 0.203 RESID 72 (T): N 113.158 113.158 119.381 -6.223 RESID 72 (T): HA 4.483 4.483 4.432 0.051 RESID 72 (T): CA 61.080 61.080 61.908 -0.828 RESID 72 (T): CB 71.670 71.670 69.882 1.788 RESID 72 (T): H 8.486 8.486 8.391 0.095 RESID 73 (R): N 121.911 121.911 124.706 -2.795 RESID 73 (R): HA 3.909 3.909 3.933 -0.024 RESID 73 (R): CA 60.520 60.520 59.810 0.710 RESID 73 (R): CB 30.330 30.330 30.043 0.287 RESID 73 (R): H 8.961 8.961 8.863 0.098 RESID 74 (E): N 118.955 118.955 118.874 0.081 RESID 74 (E): HA 4.032 4.032 3.993 0.039 RESID 74 (E): CA 60.890 60.890 60.093 0.797 RESID 74 (E): CB 29.960 29.960 29.025 0.935 RESID 74 (E): H 8.833 8.833 8.740 0.093 RESID 75 (Q): N 121.077 121.077 118.722 2.355 RESID 75 (Q): HA 3.990 3.990 4.054 -0.064 RESID 75 (Q): CA 59.400 59.400 58.847 0.553 RESID 75 (Q): CB 29.390 29.390 28.359 1.031 RESID 75 (Q): H 7.801 7.801 7.692 0.109 RESID 76 (I): N 120.016 120.016 119.188 0.828 RESID 76 (I): HA 3.429 3.429 3.605 -0.176 RESID 76 (I): CA 66.860 66.860 62.743 4.117 RESID 76 (I): CB 38.710 38.710 36.503 2.207 RESID 76 (I): H 8.250 8.250 7.535 0.715 RESID 77 (Q): N 119.153 119.153 120.268 -1.115 RESID 77 (Q): HA 3.767 3.767 4.227 -0.460 RESID 77 (Q): CA 59.770 59.770 59.094 0.676 RESID 77 (Q): CB 29.080 29.080 28.267 0.813 RESID 77 (Q): H 8.295 8.295 8.270 0.025 RESID 78 (K): N 118.200 118.200 119.369 -1.169 RESID 78 (K): HA 4.154 4.154 4.038 0.116 RESID 78 (K): CA 60.150 60.150 58.968 1.182 RESID 78 (K): CB 33.310 33.310 32.228 1.082 RESID 78 (K): H 7.839 7.839 7.733 0.106 RESID 79 (E): N 120.133 120.133 119.790 0.343 RESID 79 (E): HA 4.142 4.142 3.954 0.188 RESID 79 (E): CA 60.330 60.330 59.736 0.595 RESID 79 (E): CB 30.610 30.610 29.400 1.210 RESID 79 (E): H 7.899 7.899 7.812 0.087 RESID 80 (Y): N 122.505 122.505 117.858 4.647 RESID 80 (Y): HA 3.942 3.942 4.272 -0.330 RESID 80 (Y): CA 62.760 62.760 60.035 2.725 RESID 80 (Y): CB 39.470 39.470 37.695 1.775 RESID 80 (Y): H 9.023 9.023 8.015 1.008 RESID 81 (D): N 120.497 120.497 119.197 1.300 RESID 81 (D): HA 4.217 4.217 4.331 -0.114 RESID 81 (D): CA 58.100 58.100 57.709 0.391 RESID 81 (D): CB 40.640 40.640 40.642 -0.001 RESID 81 (D): H 9.089 9.089 7.760 1.329 RESID 82 (A): N 122.397 122.397 122.093 0.304 RESID 82 (A): HA 4.187 4.187 4.041 0.146 RESID 82 (A): CA 55.830 55.830 55.172 0.658 RESID 82 (A): CB 18.920 18.920 18.634 0.286 RESID 82 (A): H 7.636 7.636 8.089 -0.453 RESID 83 (L): N 121.806 121.806 118.561 3.245 RESID 83 (L): HA 4.145 4.145 4.151 -0.006 RESID 83 (L): CA 58.280 58.280 57.930 0.350 RESID 83 (L): CB 42.860 42.860 42.031 0.829 RESID 83 (L): H 7.727 7.727 7.801 -0.074 RESID 84 (V): N 123.560 123.560 120.892 2.668 RESID 84 (V): HA 3.305 3.305 3.896 -0.591 RESID 84 (V): CA 68.040 68.040 64.846 3.194 RESID 84 (V): CB 32.190 32.190 30.588 1.602 RESID 84 (V): H 8.560 8.560 8.092 0.468 RESID 85 (K): N 121.398 121.398 120.827 0.571 RESID 85 (K): HA 4.092 4.092 4.099 -0.007 RESID 85 (K): CA 60.250 60.250 59.144 1.106 RESID 85 (K): CB 32.760 32.760 31.749 1.011 RESID 85 (K): H 7.956 7.956 8.455 -0.499 RESID 86 (S): N 114.825 114.825 116.021 -1.196 RESID 86 (S): HA 4.298 4.298 4.215 0.083 RESID 86 (S): CA 62.810 62.810 61.414 1.396 RESID 86 (S): CB 63.640 63.640 63.101 0.539 RESID 86 (S): H 8.284 8.284 7.969 0.315 RESID 87 (S): N 118.845 118.845 117.361 1.484 RESID 87 (S): HA 4.269 4.269 4.036 0.233 RESID 87 (S): CA 62.940 62.940 61.481 1.459 RESID 87 (S): CB 63.870 63.870 63.122 0.748 RESID 87 (S): H 8.421 8.421 8.368 0.053 RESID 88 (E): N 124.809 124.809 121.822 2.987 RESID 88 (E): HA 4.052 4.052 3.910 0.142 RESID 88 (E): CA 60.230 60.230 59.423 0.807 RESID 88 (E): CB 30.230 30.230 29.438 0.792 RESID 88 (E): H 8.376 8.376 7.885 0.491 RESID 89 (D): N 122.193 122.193 119.751 2.442 RESID 89 (D): HA 4.411 4.411 4.432 -0.021 RESID 89 (D): CA 57.910 57.910 56.576 1.334 RESID 89 (D): CB 40.580 40.580 40.882 -0.302 RESID 89 (D): H 8.734 8.734 7.778 0.956 RESID 90 (L): N 123.280 123.280 121.272 2.008 RESID 90 (L): HA 4.290 4.290 3.959 0.331 RESID 90 (L): CA 58.560 58.560 58.043 0.517 RESID 90 (L): CB 42.030 42.030 41.837 0.193 RESID 90 (L): H 7.986 7.986 7.413 0.573 RESID 91 (L): N 120.488 120.488 118.137 2.351 RESID 91 (L): HA 3.838 3.838 3.709 0.129 RESID 91 (L): CA 59.200 59.200 58.226 0.974 RESID 91 (L): CB 41.510 41.510 41.029 0.481 RESID 91 (L): H 8.280 8.280 7.686 0.594 RESID 92 (S): N 113.817 113.817 115.653 -1.836 RESID 92 (S): HA 4.235 4.235 4.240 -0.005 RESID 92 (S): CA 62.200 62.200 61.498 0.702 RESID 92 (S): CB 63.440 63.440 63.066 0.373 RESID 92 (S): H 8.219 8.219 7.904 0.315 RESID 93 (A): N 124.902 124.902 123.786 1.116 RESID 93 (A): HA 4.166 4.166 4.055 0.111 RESID 93 (A): CA 55.860 55.860 54.693 1.167 RESID 93 (A): CB 18.760 18.760 18.528 0.232 RESID 93 (A): H 7.949 7.949 8.214 -0.265 RESID 94 (L): N 120.602 120.602 120.900 -0.298 RESID 94 (L): HA 4.067 4.067 3.941 0.126 RESID 94 (L): CA 58.470 58.470 58.215 0.255 RESID 94 (L): CB 42.610 42.610 41.842 0.768 RESID 94 (L): H 8.587 8.587 8.006 0.581 RESID 95 (Q): N 119.525 119.525 118.330 1.195 RESID 95 (Q): HA 4.048 4.048 3.881 0.167 RESID 95 (Q): CA 59.590 59.590 60.097 -0.507 RESID 95 (Q): CB 28.840 28.840 28.404 0.436 RESID 95 (Q): H 8.561 8.561 8.519 0.042 RESID 96 (K): N 121.075 121.075 118.234 2.841 RESID 96 (K): HA 4.137 4.137 4.000 0.137 RESID 96 (K): CA 60.050 60.050 59.049 1.001 RESID 96 (K): CB 32.940 32.940 32.021 0.919 RESID 96 (K): H 8.003 8.003 7.895 0.108 RESID 97 (K): N 121.415 121.415 120.876 0.539 RESID 97 (K): HA 4.125 4.125 4.036 0.089 RESID 97 (K): CA 59.970 59.970 59.562 0.408 RESID 97 (K): CB 33.120 33.120 32.552 0.568 RESID 97 (K): H 7.903 7.903 7.734 0.169 RESID 98 (K): N 121.081 121.081 117.054 4.027 RESID 98 (K): HA 3.982 3.982 4.216 -0.234 RESID 98 (K): CA 60.010 60.010 58.698 1.312 RESID 98 (K): CB 33.120 33.120 31.990 1.130 RESID 98 (K): H 8.202 8.202 8.205 -0.003 RESID 99 (Q): N 119.576 119.576 117.890 1.686 RESID 99 (Q): HA 4.124 4.124 4.135 -0.011 RESID 99 (Q): CA 59.810 59.810 57.718 2.092 RESID 99 (Q): CB 28.960 28.960 29.014 -0.054 RESID 99 (Q): H 8.125 8.125 7.988 0.137 RESID 100 (Q): N 120.009 120.009 117.557 2.452 RESID 100 (Q): HA 4.121 4.121 4.200 -0.079 RESID 100 (Q): CA 59.590 59.590 57.158 2.432 RESID 100 (Q): CB 29.020 29.020 29.578 -0.558 RESID 100 (Q): H 8.341 8.341 7.669 0.672 RESID 101 (E): N 121.718 121.718 119.830 1.888 RESID 101 (E): HA 4.135 4.135 4.064 0.071 RESID 101 (E): CA 60.430 60.430 57.641 2.789 RESID 101 (E): CB 30.140 30.140 29.041 1.099 RESID 101 (E): H 8.275 8.275 7.736 0.539 RESID 102 (E): N 121.412 121.412 122.284 -0.872 RESID 102 (E): HA 4.116 4.116 4.374 -0.258 RESID 102 (E): CA 59.960 59.960 56.418 3.542 RESID 102 (E): CB 30.290 30.290 30.239 0.051 RESID 102 (E): H 8.330 8.330 8.407 -0.077 N HA C CA CB H RESID 18 (P): ----- -0.099 ----- 1.895 0.210 ----- RESID 19 (G): ----- ----- ----- 1.052 ----- ----- RESID 20 (S): ----- -0.068 ----- -0.352 1.158 ----- RESID 21 (L): 0.288 0.037 ----- 0.378 1.264 -0.017 RESID 22 (V): 0.826 0.301 ----- -1.429 1.327 -0.061 RESID 23 (K): 2.743 0.188 ----- -0.388 0.626 0.243 RESID 24 (V): 2.201 -0.079 ----- 0.043 1.011 0.437 RESID 25 (G): 1.542 ----- ----- -0.055 ----- 0.158 RESID 26 (T): -2.195 0.206 ----- 0.211 1.548 -0.141 RESID 27 (L): 1.585 0.150 ----- 0.645 1.048 0.096 RESID 28 (K): -1.972 -0.022 ----- 0.202 0.546 0.074 RESID 29 (K): 0.136 0.146 ----- 0.316 0.774 0.017 RESID 30 (R): -0.835 0.299 ----- 0.387 0.894 0.130 RESID 31 (L): -2.575 -0.156 ----- 0.032 -0.366 -0.517 RESID 32 (D): 0.884 0.145 ----- 0.305 0.536 0.040 RESID 33 (K): -1.114 -0.056 ----- 0.195 0.522 -0.134 RESID 34 (F): 0.241 0.050 ----- 0.223 0.883 0.343 RESID 35 (N): -0.217 0.061 ----- 0.652 0.906 -0.034 RESID 36 (E): -0.299 0.079 ----- 0.068 0.758 0.262 RESID 37 (V): 0.111 0.129 ----- -0.775 1.054 -0.110 RESID 38 (V): -0.721 -0.042 ----- 1.825 1.905 -0.297 RESID 39 (S): -1.871 -0.094 ----- 0.785 0.733 -0.385 RESID 40 (A): -0.598 0.249 ----- -1.743 1.388 -0.239 RESID 41 (L): 7.113 -0.080 ----- 0.707 0.786 0.093 RESID 42 (K): ----- 0.319 ----- 0.642 2.085 ----- RESID 43 (D): 5.422 0.382 ----- -0.787 2.244 0.140 RESID 44 (G): -0.025 ----- ----- 0.826 ----- -0.055 RESID 45 (K): -0.432 -0.028 ----- 0.868 0.885 -0.258 RESID 46 (P): ----- 0.011 ----- 1.159 0.409 ----- RESID 47 (E): -0.209 -0.010 ----- 0.731 0.402 -0.172 RESID 48 (V): -0.167 -0.026 ----- -0.104 0.490 -0.462 RESID 49 (N): 2.309 0.031 ----- 0.788 0.810 -0.176 RESID 50 (R): 0.464 0.112 ----- 0.302 0.389 -0.083 RESID 51 (Q): 0.781 -0.072 ----- 1.262 1.171 -0.113 RESID 52 (I): 0.923 -0.270 ----- 1.085 1.506 -0.702 RESID 53 (K): 0.596 0.144 ----- -0.332 -0.056 0.361 RESID 54 (N): -1.411 0.068 ----- 0.530 0.579 0.294 RESID 55 (L): 3.138 0.066 ----- 0.491 1.089 -0.354 RESID 56 (E): 1.962 -0.351 ----- 1.743 0.829 0.504 RESID 57 (I): -0.822 0.153 ----- 0.362 1.168 -0.066 RESID 58 (S): 2.796 0.209 ----- 0.964 0.600 0.088 RESID 59 (I): 4.703 0.018 ----- 1.028 1.317 0.198 RESID 60 (D): 1.579 0.077 ----- 0.102 0.375 0.407 RESID 61 (A): 0.848 0.153 ----- 0.594 0.193 0.519 RESID 62 (L): 1.967 0.393 ----- 0.145 -0.705 0.063 RESID 63 (M): -0.539 0.076 ----- 1.060 0.665 0.455 RESID 64 (A): 2.186 0.046 ----- 0.988 0.476 0.039 RESID 65 (K): 3.378 -0.232 ----- 1.685 0.993 0.185 RESID 66 (I): 1.073 -0.198 ----- 3.013 1.995 0.033 RESID 67 (K): -2.161 -0.189 ----- 1.031 0.246 -0.352 RESID 68 (S): -2.603 -0.019 ----- 1.339 2.591 -0.073 RESID 69 (T): 5.032 0.317 ----- 1.151 1.428 0.879 RESID 70 (M): -0.632 0.085 ----- 1.115 1.782 -0.373 RESID 71 (M): -1.853 0.232 ----- 0.547 4.420 0.203 RESID 72 (T): -6.223 0.051 ----- -0.828 1.788 0.095 RESID 73 (R): -2.795 -0.024 ----- 0.710 0.287 0.098 RESID 74 (E): 0.081 0.039 ----- 0.797 0.935 0.093 RESID 75 (Q): 2.355 -0.064 ----- 0.553 1.031 0.109 RESID 76 (I): 0.828 -0.176 ----- 4.117 2.207 0.715 RESID 77 (Q): -1.115 -0.460 ----- 0.676 0.813 0.025 RESID 78 (K): -1.169 0.116 ----- 1.182 1.082 0.106 RESID 79 (E): 0.343 0.188 ----- 0.595 1.210 0.087 RESID 80 (Y): 4.647 -0.330 ----- 2.725 1.775 1.008 RESID 81 (D): 1.300 -0.114 ----- 0.391 -0.001 1.329 RESID 82 (A): 0.304 0.146 ----- 0.658 0.286 -0.453 RESID 83 (L): 3.245 -0.006 ----- 0.350 0.829 -0.074 RESID 84 (V): 2.668 -0.591 ----- 3.194 1.602 0.468 RESID 85 (K): 0.571 -0.007 ----- 1.106 1.011 -0.499 RESID 86 (S): -1.196 0.083 ----- 1.396 0.539 0.315 RESID 87 (S): 1.484 0.233 ----- 1.459 0.748 0.053 RESID 88 (E): 2.987 0.142 ----- 0.807 0.792 0.491 RESID 89 (D): 2.442 -0.021 ----- 1.334 -0.302 0.956 RESID 90 (L): 2.008 0.331 ----- 0.517 0.193 0.573 RESID 91 (L): 2.351 0.129 ----- 0.974 0.481 0.594 RESID 92 (S): -1.836 -0.005 ----- 0.702 0.373 0.315 RESID 93 (A): 1.116 0.111 ----- 1.167 0.232 -0.265 RESID 94 (L): -0.298 0.126 ----- 0.255 0.768 0.581 RESID 95 (Q): 1.195 0.167 ----- -0.507 0.436 0.042 RESID 96 (K): 2.841 0.137 ----- 1.001 0.919 0.108 RESID 97 (K): 0.539 0.089 ----- 0.408 0.568 0.169 RESID 98 (K): 4.027 -0.234 ----- 1.312 1.130 -0.003 RESID 99 (Q): 1.686 -0.011 ----- 2.092 -0.054 0.137 RESID 100 (Q): 2.452 -0.079 ----- 2.432 -0.558 0.672 RESID 101 (E): 1.888 0.071 ----- 2.789 1.099 0.539 RESID 102 (E): -0.872 -0.258 ----- 3.542 0.051 -0.077 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 81 Average Difference: -0.721 +/- 2.167 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 90 Average Difference: -0.049 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 86 Average Difference: -0.781 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 82 Average Difference: -0.880 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 81 Average Difference: -0.113 +/- 0.366 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 17 (G): N 110.356 110.356 109.558 0.798 RESID 17 (G): CA 45.610 45.610 44.258 1.352 RESID 17 (G): H 8.065 8.065 8.126 -0.061 RESID 18 (P): HA 4.393 4.393 4.199 0.194 RESID 18 (P): CA 64.670 64.670 63.819 0.851 RESID 18 (P): CB 32.700 32.700 32.101 0.599 RESID 19 (G): CA 46.730 46.730 46.130 0.600 RESID 20 (S): HA 4.192 4.192 4.689 -0.497 RESID 20 (S): CA 60.960 60.960 59.332 1.628 RESID 20 (S): CB 64.250 64.250 64.489 -0.239 RESID 21 (L): N 122.731 122.731 122.629 0.102 RESID 21 (L): HA 4.120 4.120 4.004 0.116 RESID 21 (L): CA 57.720 57.720 57.911 -0.191 RESID 21 (L): CB 42.970 42.970 41.263 1.708 RESID 21 (L): H 8.052 8.052 7.489 0.563 RESID 22 (V): N 119.948 119.948 118.990 0.958 RESID 22 (V): HA 3.753 3.753 3.650 0.103 RESID 22 (V): CA 65.350 65.350 66.189 -0.839 RESID 22 (V): CB 32.600 32.600 31.135 1.465 RESID 22 (V): H 7.676 7.676 8.086 -0.410 RESID 23 (K): N 122.400 122.400 118.789 3.611 RESID 23 (K): HA 4.187 4.187 4.069 0.118 RESID 23 (K): CA 58.830 58.830 59.605 -0.775 RESID 23 (K): CB 32.560 32.560 32.326 0.234 RESID 23 (K): H 7.830 7.830 7.577 0.253 RESID 24 (V): N 121.205 121.205 119.297 1.908 RESID 24 (V): HA 3.826 3.826 3.761 0.065 RESID 24 (V): CA 66.860 66.860 66.622 0.238 RESID 24 (V): CB 32.450 32.450 31.394 1.056 RESID 24 (V): H 8.194 8.194 7.470 0.724 RESID 25 (G): N 107.900 107.900 106.364 1.536 RESID 25 (G): CA 47.660 47.660 47.587 0.072 RESID 25 (G): H 8.446 8.446 8.757 -0.311 RESID 26 (T): N 116.800 116.800 119.565 -2.765 RESID 26 (T): HA 4.109 4.109 3.881 0.228 RESID 26 (T): CA 66.300 66.300 66.603 -0.303 RESID 26 (T): CB 69.690 69.690 68.665 1.025 RESID 26 (T): H 7.992 7.992 7.696 0.296 RESID 27 (L): N 123.983 123.983 122.812 1.171 RESID 27 (L): HA 4.127 4.127 4.057 0.070 RESID 27 (L): CA 58.470 58.470 57.916 0.554 RESID 27 (L): CB 42.810 42.810 41.739 1.071 RESID 27 (L): H 7.934 7.934 8.030 -0.096 RESID 28 (K): N 117.513 117.513 119.139 -1.626 RESID 28 (K): HA 3.903 3.903 3.785 0.118 RESID 28 (K): CA 60.150 60.150 60.321 -0.171 RESID 28 (K): CB 32.730 32.730 32.169 0.562 RESID 28 (K): H 7.824 7.824 7.880 -0.056 RESID 29 (K): N 119.275 119.275 119.003 0.272 RESID 29 (K): HA 4.151 4.151 3.966 0.185 RESID 29 (K): CA 59.460 59.460 59.469 -0.009 RESID 29 (K): CB 32.750 32.750 32.153 0.597 RESID 29 (K): H 7.685 7.685 7.661 0.024 RESID 30 (R): N 119.090 119.090 120.617 -1.527 RESID 30 (R): HA 4.060 4.060 3.703 0.357 RESID 30 (R): CA 59.030 59.030 59.215 -0.185 RESID 30 (R): CB 30.510 30.510 29.809 0.701 RESID 30 (R): H 7.709 7.709 7.533 0.176 RESID 31 (L): N 118.473 118.473 120.051 -1.578 RESID 31 (L): HA 3.977 3.977 4.034 -0.057 RESID 31 (L): CA 58.080 58.080 57.929 0.151 RESID 31 (L): CB 41.320 41.320 41.004 0.316 RESID 31 (L): H 7.595 7.595 7.952 -0.357 RESID 32 (D): N 120.020 120.020 118.778 1.242 RESID 32 (D): HA 4.439 4.439 4.284 0.155 RESID 32 (D): CA 57.980 57.980 58.060 -0.080 RESID 32 (D): CB 40.880 40.880 40.551 0.329 RESID 32 (D): H 7.858 7.858 7.813 0.045 RESID 33 (K): N 119.708 119.708 120.719 -1.011 RESID 33 (K): HA 4.198 4.198 4.005 0.193 RESID 33 (K): CA 58.470 58.470 58.482 -0.012 RESID 33 (K): CB 32.190 32.190 31.687 0.503 RESID 33 (K): H 7.564 7.564 7.542 0.022 RESID 34 (F): N 118.256 118.256 117.501 0.755 RESID 34 (F): HA 4.251 4.251 4.167 0.084 RESID 34 (F): CA 60.710 60.710 60.279 0.431 RESID 34 (F): CB 38.750 38.750 37.684 1.067 RESID 34 (F): H 7.884 7.884 7.275 0.609 RESID 35 (N): N 117.779 117.779 117.972 -0.193 RESID 35 (N): HA 4.460 4.460 4.391 0.069 RESID 35 (N): CA 57.350 57.350 57.136 0.214 RESID 35 (N): CB 39.000 39.000 38.170 0.830 RESID 35 (N): H 8.054 8.054 8.132 -0.078 RESID 36 (E): N 120.312 120.312 120.807 -0.495 RESID 36 (E): HA 4.106 4.106 3.997 0.109 RESID 36 (E): CA 59.770 59.770 59.668 0.102 RESID 36 (E): CB 30.510 30.510 29.721 0.789 RESID 36 (E): H 7.983 7.983 7.706 0.277 RESID 37 (V): N 119.756 119.756 119.325 0.431 RESID 37 (V): HA 3.842 3.842 3.701 0.141 RESID 37 (V): CA 66.110 66.110 66.805 -0.695 RESID 37 (V): CB 32.680 32.680 31.812 0.868 RESID 37 (V): H 7.670 7.670 7.767 -0.097 RESID 38 (V): N 118.300 118.300 119.230 -0.930 RESID 38 (V): HA 3.677 3.677 3.666 0.011 RESID 38 (V): CA 66.550 66.550 66.494 0.056 RESID 38 (V): CB 32.480 32.480 31.179 1.301 RESID 38 (V): H 8.159 8.159 8.362 -0.203 RESID 39 (S): N 113.952 113.952 116.515 -2.563 RESID 39 (S): HA 4.170 4.170 4.275 -0.105 RESID 39 (S): CA 61.880 61.880 61.663 0.218 RESID 39 (S): CB 63.740 63.740 62.954 0.786 RESID 39 (S): H 7.773 7.773 8.192 -0.419 RESID 40 (A): N 122.572 122.572 123.187 -0.615 RESID 40 (A): HA 4.425 4.425 4.179 0.246 RESID 40 (A): CA 52.880 52.880 54.378 -1.498 RESID 40 (A): CB 20.450 20.450 19.075 1.375 RESID 40 (A): H 7.436 7.436 7.740 -0.304 RESID 41 (L): N 120.677 120.677 113.429 7.248 RESID 41 (L): HA 4.381 4.381 4.507 -0.126 RESID 41 (L): CA 55.860 55.860 54.789 1.071 RESID 41 (L): CB 43.190 43.190 42.921 0.269 RESID 41 (L): H 7.499 7.499 7.271 0.228 RESID 42 (K): HA 4.285 4.285 4.023 0.262 RESID 42 (K): CA 58.250 58.250 57.643 0.607 RESID 42 (K): CB 33.870 33.870 31.783 2.087 RESID 43 (D): N 120.989 120.989 118.799 2.190 RESID 43 (D): HA 4.801 4.801 4.313 0.488 RESID 43 (D): CA 54.560 54.560 55.509 -0.949 RESID 43 (D): CB 43.440 43.440 41.137 2.303 RESID 43 (D): H 8.513 8.513 8.655 -0.142 RESID 44 (G): N 108.379 108.379 110.356 -1.977 RESID 44 (G): CA 46.540 46.540 45.483 1.057 RESID 44 (G): H 8.425 8.425 8.624 -0.199 RESID 45 (K): N 119.932 119.932 120.565 -0.633 RESID 45 (K): HA 4.079 4.079 4.121 -0.042 RESID 45 (K): CA 60.520 60.520 59.764 0.756 RESID 45 (K): CB 31.070 31.070 30.264 0.806 RESID 45 (K): H 8.269 8.269 8.438 -0.169 RESID 46 (P): HA 4.308 4.308 4.316 -0.008 RESID 46 (P): CA 67.040 67.040 66.076 0.965 RESID 46 (P): CB 31.820 31.820 31.219 0.601 RESID 47 (E): N 118.526 118.526 118.656 -0.130 RESID 47 (E): HA 4.133 4.133 4.083 0.050 RESID 47 (E): CA 60.170 60.170 59.777 0.393 RESID 47 (E): CB 29.910 29.910 29.263 0.647 RESID 47 (E): H 8.189 8.189 8.498 -0.309 RESID 48 (V): N 120.183 120.183 120.467 -0.284 RESID 48 (V): HA 3.912 3.912 3.481 0.431 RESID 48 (V): CA 66.300 66.300 67.134 -0.834 RESID 48 (V): CB 32.360 32.360 31.421 0.939 RESID 48 (V): H 7.744 7.744 8.274 -0.530 RESID 49 (N): N 119.700 119.700 117.350 2.350 RESID 49 (N): HA 4.450 4.450 4.426 0.024 RESID 49 (N): CA 57.050 57.050 56.323 0.727 RESID 49 (N): CB 38.650 38.650 38.034 0.616 RESID 49 (N): H 8.582 8.582 8.665 -0.083 RESID 50 (R): N 121.009 121.009 121.153 -0.144 RESID 50 (R): HA 4.137 4.137 4.029 0.108 RESID 50 (R): CA 59.770 59.770 59.585 0.185 RESID 50 (R): CB 30.770 30.770 30.226 0.544 RESID 50 (R): H 7.848 7.848 7.818 0.030 RESID 51 (Q): N 119.394 119.394 119.034 0.360 RESID 51 (Q): HA 4.063 4.063 4.057 0.006 RESID 51 (Q): CA 60.010 60.010 59.318 0.692 RESID 51 (Q): CB 29.770 29.770 28.910 0.860 RESID 51 (Q): H 7.685 7.685 7.718 -0.033 RESID 52 (I): N 122.006 122.006 119.722 2.284 RESID 52 (I): HA 3.454 3.454 3.688 -0.234 RESID 52 (I): CA 66.300 66.300 65.151 1.149 RESID 52 (I): CB 38.900 38.900 37.553 1.347 RESID 52 (I): H 8.293 8.293 8.869 -0.576 RESID 53 (K): N 121.163 121.163 121.015 0.148 RESID 53 (K): HA 4.171 4.171 3.903 0.268 RESID 53 (K): CA 59.050 59.050 60.046 -0.996 RESID 53 (K): CB 31.930 31.930 32.337 -0.406 RESID 53 (K): H 8.169 8.169 7.792 0.377 RESID 54 (N): N 117.219 117.219 118.779 -1.560 RESID 54 (N): HA 4.483 4.483 4.395 0.088 RESID 54 (N): CA 56.610 56.610 56.083 0.527 RESID 54 (N): CB 38.440 38.440 37.939 0.501 RESID 54 (N): H 8.171 8.171 7.843 0.328 RESID 55 (L): N 123.907 123.907 120.743 3.164 RESID 55 (L): HA 4.205 4.205 4.101 0.104 RESID 55 (L): CA 58.840 58.840 58.400 0.440 RESID 55 (L): CB 42.070 42.070 40.935 1.135 RESID 55 (L): H 7.702 7.702 8.103 -0.401 RESID 56 (E): N 121.779 121.779 120.254 1.525 RESID 56 (E): HA 3.702 3.702 4.001 -0.299 RESID 56 (E): CA 61.450 61.450 60.012 1.438 RESID 56 (E): CB 30.330 30.330 29.623 0.707 RESID 56 (E): H 8.442 8.442 7.833 0.609 RESID 57 (I): N 119.133 119.133 120.109 -0.976 RESID 57 (I): HA 3.883 3.883 3.724 0.159 RESID 57 (I): CA 65.550 65.550 65.241 0.309 RESID 57 (I): CB 38.950 38.950 37.831 1.119 RESID 57 (I): H 8.531 8.531 8.462 0.069 RESID 58 (S): N 118.622 118.622 116.022 2.600 RESID 58 (S): HA 4.322 4.322 4.103 0.219 RESID 58 (S): CA 62.940 62.940 62.692 0.248 RESID 58 (S): CB 63.500 63.500 62.828 0.673 RESID 58 (S): H 8.027 8.027 7.943 0.084 RESID 59 (I): N 126.416 126.416 122.216 4.200 RESID 59 (I): HA 3.628 3.628 3.598 0.030 RESID 59 (I): CA 66.910 66.910 65.946 0.964 RESID 59 (I): CB 39.160 39.160 37.664 1.496 RESID 59 (I): H 8.543 8.543 8.531 0.012 RESID 60 (D): N 121.563 121.563 119.729 1.834 RESID 60 (D): HA 4.407 4.407 4.318 0.089 RESID 60 (D): CA 58.280 58.280 57.652 0.628 RESID 60 (D): CB 40.760 40.760 40.712 0.048 RESID 60 (D): H 8.406 8.406 7.999 0.407 RESID 61 (A): N 123.500 123.500 122.706 0.794 RESID 61 (A): HA 4.202 4.202 4.049 0.153 RESID 61 (A): CA 55.710 55.710 55.138 0.572 RESID 61 (A): CB 18.660 18.660 18.440 0.220 RESID 61 (A): H 8.538 8.538 8.174 0.364 RESID 62 (L): N 121.942 121.942 119.580 2.362 RESID 62 (L): HA 4.294 4.294 3.864 0.430 RESID 62 (L): CA 58.660 58.660 58.710 -0.050 RESID 62 (L): CB 41.140 41.140 41.825 -0.686 RESID 62 (L): H 7.801 7.801 7.720 0.081 RESID 63 (M): N 118.068 118.068 118.910 -0.842 RESID 63 (M): HA 3.945 3.945 3.811 0.134 RESID 63 (M): CA 60.330 60.330 59.592 0.738 RESID 63 (M): CB 33.110 33.110 32.455 0.655 RESID 63 (M): H 8.261 8.261 7.804 0.457 RESID 64 (A): N 120.428 120.428 118.725 1.703 RESID 64 (A): HA 4.101 4.101 4.035 0.066 RESID 64 (A): CA 55.770 55.770 55.069 0.701 RESID 64 (A): CB 18.770 18.770 18.042 0.728 RESID 64 (A): H 8.045 8.045 8.021 0.024 RESID 65 (K): N 121.947 121.947 118.504 3.443 RESID 65 (K): HA 4.039 4.039 4.240 -0.201 RESID 65 (K): CA 60.520 60.520 58.809 1.711 RESID 65 (K): CB 33.680 33.680 32.739 0.941 RESID 65 (K): H 8.063 8.063 7.792 0.271 RESID 66 (I): N 121.189 121.189 118.329 2.860 RESID 66 (I): HA 3.750 3.750 3.904 -0.154 RESID 66 (I): CA 65.740 65.740 62.390 3.350 RESID 66 (I): CB 39.120 39.120 37.312 1.808 RESID 66 (I): H 8.437 8.437 8.282 0.155 RESID 67 (K): N 117.119 117.119 118.269 -1.150 RESID 67 (K): HA 4.136 4.136 4.255 -0.119 RESID 67 (K): CA 59.210 59.210 57.856 1.354 RESID 67 (K): CB 33.680 33.680 33.016 0.664 RESID 67 (K): H 7.622 7.622 7.796 -0.174 RESID 68 (S): N 111.824 111.824 113.972 -2.148 RESID 68 (S): HA 4.602 4.602 4.543 0.059 RESID 68 (S): CA 59.960 59.960 58.430 1.530 RESID 68 (S): CB 65.750 65.750 63.053 2.697 RESID 68 (S): H 7.750 7.750 7.886 -0.136 RESID 69 (T): N 115.916 115.916 111.622 4.294 RESID 69 (T): HA 4.596 4.596 4.426 0.170 RESID 69 (T): CA 62.460 62.460 61.711 0.749 RESID 69 (T): CB 71.650 71.650 70.066 1.584 RESID 69 (T): H 7.972 7.972 7.050 0.922 RESID 70 (M): N 121.343 121.343 120.624 0.719 RESID 70 (M): HA 4.551 4.551 4.743 -0.192 RESID 70 (M): CA 56.050 56.050 53.786 2.264 RESID 70 (M): CB 32.500 32.500 33.015 -0.515 RESID 70 (M): H 8.306 8.306 8.346 -0.040 RESID 71 (M): N 123.196 123.196 120.057 3.139 RESID 71 (M): HA 4.706 4.706 4.339 0.367 RESID 71 (M): CA 55.860 55.860 56.617 -0.757 RESID 71 (M): CB 37.620 37.620 33.035 4.585 RESID 71 (M): H 8.114 8.114 7.638 0.476 RESID 72 (T): N 113.158 113.158 115.268 -2.110 RESID 72 (T): HA 4.483 4.483 4.503 -0.020 RESID 72 (T): CA 61.080 61.080 61.749 -0.669 RESID 72 (T): CB 71.670 71.670 70.323 1.347 RESID 72 (T): H 8.486 8.486 8.491 -0.005 RESID 73 (R): N 121.911 121.911 124.585 -2.674 RESID 73 (R): HA 3.909 3.909 3.974 -0.065 RESID 73 (R): CA 60.520 60.520 59.865 0.655 RESID 73 (R): CB 30.330 30.330 29.781 0.549 RESID 73 (R): H 8.961 8.961 8.922 0.039 RESID 74 (E): N 118.955 118.955 119.394 -0.439 RESID 74 (E): HA 4.032 4.032 3.988 0.044 RESID 74 (E): CA 60.890 60.890 60.689 0.201 RESID 74 (E): CB 29.960 29.960 28.950 1.010 RESID 74 (E): H 8.833 8.833 8.858 -0.025 RESID 75 (Q): N 121.077 121.077 118.620 2.457 RESID 75 (Q): HA 3.990 3.990 4.077 -0.087 RESID 75 (Q): CA 59.400 59.400 58.779 0.621 RESID 75 (Q): CB 29.390 29.390 28.604 0.786 RESID 75 (Q): H 7.801 7.801 7.588 0.213 RESID 76 (I): N 120.016 120.016 119.337 0.679 RESID 76 (I): HA 3.429 3.429 4.168 -0.739 RESID 76 (I): CA 66.860 66.860 62.789 4.071 RESID 76 (I): CB 38.710 38.710 36.931 1.779 RESID 76 (I): H 8.250 8.250 7.494 0.756 RESID 77 (Q): N 119.153 119.153 120.572 -1.419 RESID 77 (Q): HA 3.767 3.767 3.979 -0.212 RESID 77 (Q): CA 59.770 59.770 59.669 0.101 RESID 77 (Q): CB 29.080 29.080 28.448 0.632 RESID 77 (Q): H 8.295 8.295 8.192 0.103 RESID 78 (K): N 118.200 118.200 120.069 -1.869 RESID 78 (K): HA 4.154 4.154 4.047 0.107 RESID 78 (K): CA 60.150 60.150 59.365 0.784 RESID 78 (K): CB 33.310 33.310 32.272 1.038 RESID 78 (K): H 7.839 7.839 7.821 0.018 RESID 79 (E): N 120.133 120.133 119.433 0.700 RESID 79 (E): HA 4.142 4.142 3.972 0.170 RESID 79 (E): CA 60.330 60.330 59.609 0.721 RESID 79 (E): CB 30.610 30.610 29.631 0.979 RESID 79 (E): H 7.899 7.899 8.023 -0.123 RESID 80 (Y): N 122.505 122.505 119.954 2.551 RESID 80 (Y): HA 3.942 3.942 4.201 -0.259 RESID 80 (Y): CA 62.760 62.760 61.571 1.189 RESID 80 (Y): CB 39.470 39.470 38.453 1.017 RESID 80 (Y): H 9.023 9.023 8.223 0.800 RESID 81 (D): N 120.497 120.497 119.974 0.523 RESID 81 (D): HA 4.217 4.217 4.438 -0.221 RESID 81 (D): CA 58.100 58.100 58.145 -0.045 RESID 81 (D): CB 40.640 40.640 40.447 0.193 RESID 81 (D): H 9.089 9.089 7.842 1.247 RESID 82 (A): N 122.397 122.397 122.533 -0.136 RESID 82 (A): HA 4.187 4.187 4.111 0.076 RESID 82 (A): CA 55.830 55.830 55.124 0.706 RESID 82 (A): CB 18.920 18.920 18.465 0.455 RESID 82 (A): H 7.636 7.636 8.238 -0.602 RESID 83 (L): N 121.806 121.806 118.374 3.432 RESID 83 (L): HA 4.145 4.145 4.035 0.111 RESID 83 (L): CA 58.280 58.280 57.864 0.416 RESID 83 (L): CB 42.860 42.860 41.929 0.931 RESID 83 (L): H 7.727 7.727 7.701 0.026 RESID 84 (V): N 123.560 123.560 120.707 2.853 RESID 84 (V): HA 3.305 3.305 3.672 -0.367 RESID 84 (V): CA 68.040 68.040 66.174 1.865 RESID 84 (V): CB 32.190 32.190 31.245 0.944 RESID 84 (V): H 8.560 8.560 7.923 0.637 RESID 85 (K): N 121.398 121.398 120.464 0.934 RESID 85 (K): HA 4.092 4.092 4.003 0.089 RESID 85 (K): CA 60.250 60.250 59.713 0.537 RESID 85 (K): CB 32.760 32.760 32.154 0.606 RESID 85 (K): H 7.956 7.956 8.226 -0.270 RESID 86 (S): N 114.825 114.825 114.282 0.543 RESID 86 (S): HA 4.298 4.298 4.185 0.113 RESID 86 (S): CA 62.810 62.810 61.596 1.214 RESID 86 (S): CB 63.640 63.640 62.876 0.764 RESID 86 (S): H 8.284 8.284 7.802 0.482 RESID 87 (S): N 118.845 118.845 117.015 1.830 RESID 87 (S): HA 4.269 4.269 4.031 0.238 RESID 87 (S): CA 62.940 62.940 61.943 0.997 RESID 87 (S): CB 63.870 63.870 62.642 1.228 RESID 87 (S): H 8.421 8.421 8.247 0.174 RESID 88 (E): N 124.809 124.809 122.423 2.386 RESID 88 (E): HA 4.052 4.052 3.935 0.117 RESID 88 (E): CA 60.230 60.230 59.597 0.633 RESID 88 (E): CB 30.230 30.230 29.382 0.848 RESID 88 (E): H 8.376 8.376 7.890 0.486 RESID 89 (D): N 122.193 122.193 118.959 3.234 RESID 89 (D): HA 4.411 4.411 4.440 -0.029 RESID 89 (D): CA 57.910 57.910 57.338 0.572 RESID 89 (D): CB 40.580 40.580 40.647 -0.066 RESID 89 (D): H 8.734 8.734 7.825 0.909 RESID 90 (L): N 123.280 123.280 122.001 1.279 RESID 90 (L): HA 4.290 4.290 4.023 0.267 RESID 90 (L): CA 58.560 58.560 57.504 1.056 RESID 90 (L): CB 42.030 42.030 41.953 0.077 RESID 90 (L): H 7.986 7.986 7.119 0.867 RESID 91 (L): N 120.488 120.488 117.531 2.957 RESID 91 (L): HA 3.838 3.838 3.704 0.134 RESID 91 (L): CA 59.200 59.200 58.161 1.038 RESID 91 (L): CB 41.510 41.510 41.028 0.482 RESID 91 (L): H 8.280 8.280 8.151 0.129 RESID 92 (S): N 113.817 113.817 114.822 -1.005 RESID 92 (S): HA 4.235 4.235 4.256 -0.021 RESID 92 (S): CA 62.200 62.200 60.989 1.211 RESID 92 (S): CB 63.440 63.440 62.999 0.441 RESID 92 (S): H 8.219 8.219 7.944 0.275 RESID 93 (A): N 124.902 124.902 125.006 -0.104 RESID 93 (A): HA 4.166 4.166 4.063 0.103 RESID 93 (A): CA 55.860 55.860 54.683 1.177 RESID 93 (A): CB 18.760 18.760 18.279 0.481 RESID 93 (A): H 7.949 7.949 7.768 0.181 RESID 94 (L): N 120.602 120.602 120.048 0.554 RESID 94 (L): HA 4.067 4.067 3.827 0.240 RESID 94 (L): CA 58.470 58.470 58.926 -0.456 RESID 94 (L): CB 42.610 42.610 41.888 0.722 RESID 94 (L): H 8.587 8.587 7.891 0.696 RESID 95 (Q): N 119.525 119.525 117.781 1.744 RESID 95 (Q): HA 4.048 4.048 3.907 0.141 RESID 95 (Q): CA 59.590 59.590 59.502 0.088 RESID 95 (Q): CB 28.840 28.840 28.291 0.549 RESID 95 (Q): H 8.561 8.561 8.209 0.352 RESID 96 (K): N 121.075 121.075 118.323 2.752 RESID 96 (K): HA 4.137 4.137 4.198 -0.061 RESID 96 (K): CA 60.050 60.050 59.332 0.718 RESID 96 (K): CB 32.940 32.940 32.161 0.779 RESID 96 (K): H 8.003 8.003 7.800 0.203 RESID 97 (K): N 121.415 121.415 119.611 1.804 RESID 97 (K): HA 4.125 4.125 4.055 0.070 RESID 97 (K): CA 59.970 59.970 59.681 0.289 RESID 97 (K): CB 33.120 33.120 32.351 0.769 RESID 97 (K): H 7.903 7.903 7.839 0.064 RESID 98 (K): N 121.081 121.081 118.735 2.346 RESID 98 (K): HA 3.982 3.982 3.962 0.020 RESID 98 (K): CA 60.010 60.010 59.296 0.714 RESID 98 (K): CB 33.120 33.120 31.829 1.291 RESID 98 (K): H 8.202 8.202 8.001 0.201 RESID 99 (Q): N 119.576 119.576 118.171 1.405 RESID 99 (Q): HA 4.124 4.124 3.970 0.154 RESID 99 (Q): CA 59.810 59.810 58.388 1.422 RESID 99 (Q): CB 28.960 28.960 28.127 0.833 RESID 99 (Q): H 8.125 8.125 8.287 -0.162 RESID 100 (Q): N 120.009 120.009 118.661 1.348 RESID 100 (Q): HA 4.121 4.121 4.102 0.019 RESID 100 (Q): CA 59.590 59.590 58.095 1.495 RESID 100 (Q): CB 29.020 29.020 28.763 0.257 RESID 100 (Q): H 8.341 8.341 7.601 0.740 RESID 101 (E): N 121.718 121.718 118.386 3.332 RESID 101 (E): HA 4.135 4.135 4.147 -0.012 RESID 101 (E): CA 60.430 60.430 58.337 2.093 RESID 101 (E): CB 30.140 30.140 30.199 -0.059 RESID 101 (E): H 8.275 8.275 8.253 0.022 RESID 102 (E): N 121.412 121.412 118.653 2.759 RESID 102 (E): HA 4.116 4.116 4.458 -0.342 RESID 102 (E): CA 59.960 59.960 55.786 4.174 RESID 102 (E): CB 30.290 30.290 31.186 -0.896 RESID 102 (E): H 8.330 8.330 7.867 0.463 N HA C CA CB H RESID 18 (P): ----- 0.194 ----- 0.851 0.599 ----- RESID 19 (G): ----- ----- ----- 0.600 ----- ----- RESID 20 (S): ----- -0.497 ----- 1.628 -0.239 ----- RESID 21 (L): 0.102 0.116 ----- -0.191 1.708 0.563 RESID 22 (V): 0.958 0.103 ----- -0.839 1.465 -0.410 RESID 23 (K): 3.611 0.118 ----- -0.775 0.234 0.253 RESID 24 (V): 1.908 0.065 ----- 0.238 1.056 0.724 RESID 25 (G): 1.536 ----- ----- 0.072 ----- -0.311 RESID 26 (T): -2.765 0.228 ----- -0.303 1.025 0.296 RESID 27 (L): 1.171 0.070 ----- 0.554 1.071 -0.096 RESID 28 (K): -1.626 0.118 ----- -0.171 0.562 -0.056 RESID 29 (K): 0.272 0.185 ----- -0.009 0.597 0.024 RESID 30 (R): -1.527 0.357 ----- -0.185 0.701 0.176 RESID 31 (L): -1.578 -0.057 ----- 0.151 0.316 -0.357 RESID 32 (D): 1.242 0.155 ----- -0.080 0.329 0.045 RESID 33 (K): -1.011 0.193 ----- -0.012 0.503 0.022 RESID 34 (F): 0.755 0.084 ----- 0.431 1.067 0.609 RESID 35 (N): -0.193 0.069 ----- 0.214 0.830 -0.078 RESID 36 (E): -0.495 0.109 ----- 0.102 0.789 0.277 RESID 37 (V): 0.431 0.141 ----- -0.695 0.868 -0.097 RESID 38 (V): -0.930 0.011 ----- 0.056 1.301 -0.203 RESID 39 (S): -2.563 -0.105 ----- 0.218 0.786 -0.419 RESID 40 (A): -0.615 0.246 ----- -1.498 1.375 -0.304 RESID 41 (L): 7.248 -0.126 ----- 1.071 0.269 0.228 RESID 42 (K): ----- 0.262 ----- 0.607 2.087 ----- RESID 43 (D): 2.190 0.488 ----- -0.949 2.303 -0.142 RESID 44 (G): -1.977 ----- ----- 1.057 ----- -0.199 RESID 45 (K): -0.633 -0.042 ----- 0.756 0.806 -0.169 RESID 46 (P): ----- -0.008 ----- 0.965 0.601 ----- RESID 47 (E): -0.130 0.050 ----- 0.393 0.647 -0.309 RESID 48 (V): -0.284 0.431 ----- -0.834 0.939 -0.530 RESID 49 (N): 2.350 0.024 ----- 0.727 0.616 -0.083 RESID 50 (R): -0.144 0.108 ----- 0.185 0.544 0.030 RESID 51 (Q): 0.360 0.006 ----- 0.692 0.860 -0.033 RESID 52 (I): 2.284 -0.234 ----- 1.149 1.347 -0.576 RESID 53 (K): 0.148 0.268 ----- -0.996 -0.406 0.377 RESID 54 (N): -1.560 0.088 ----- 0.527 0.501 0.328 RESID 55 (L): 3.164 0.104 ----- 0.440 1.135 -0.401 RESID 56 (E): 1.525 -0.299 ----- 1.438 0.707 0.609 RESID 57 (I): -0.976 0.159 ----- 0.309 1.119 0.069 RESID 58 (S): 2.600 0.219 ----- 0.248 0.673 0.084 RESID 59 (I): 4.200 0.030 ----- 0.964 1.496 0.012 RESID 60 (D): 1.834 0.089 ----- 0.628 0.048 0.407 RESID 61 (A): 0.794 0.153 ----- 0.572 0.220 0.364 RESID 62 (L): 2.362 0.430 ----- -0.050 -0.686 0.081 RESID 63 (M): -0.842 0.134 ----- 0.738 0.655 0.457 RESID 64 (A): 1.703 0.066 ----- 0.701 0.728 0.024 RESID 65 (K): 3.443 -0.201 ----- 1.711 0.941 0.271 RESID 66 (I): 2.860 -0.154 ----- 3.350 1.808 0.155 RESID 67 (K): -1.150 -0.119 ----- 1.354 0.664 -0.174 RESID 68 (S): -2.148 0.059 ----- 1.530 2.697 -0.136 RESID 69 (T): 4.294 0.170 ----- 0.749 1.584 0.922 RESID 70 (M): 0.719 -0.192 ----- 2.264 -0.515 -0.040 RESID 71 (M): 3.139 0.367 ----- -0.757 4.585 0.476 RESID 72 (T): -2.110 -0.020 ----- -0.669 1.347 -0.005 RESID 73 (R): -2.674 -0.065 ----- 0.655 0.549 0.039 RESID 74 (E): -0.439 0.044 ----- 0.201 1.010 -0.025 RESID 75 (Q): 2.457 -0.087 ----- 0.621 0.786 0.213 RESID 76 (I): 0.679 -0.739 ----- 4.071 1.779 0.756 RESID 77 (Q): -1.419 -0.212 ----- 0.101 0.632 0.103 RESID 78 (K): -1.869 0.107 ----- 0.784 1.038 0.018 RESID 79 (E): 0.700 0.170 ----- 0.721 0.979 -0.123 RESID 80 (Y): 2.551 -0.259 ----- 1.189 1.017 0.800 RESID 81 (D): 0.523 -0.221 ----- -0.045 0.193 1.247 RESID 82 (A): -0.136 0.076 ----- 0.706 0.455 -0.602 RESID 83 (L): 3.432 0.111 ----- 0.416 0.931 0.026 RESID 84 (V): 2.853 -0.367 ----- 1.865 0.944 0.637 RESID 85 (K): 0.934 0.089 ----- 0.537 0.606 -0.270 RESID 86 (S): 0.543 0.113 ----- 1.214 0.764 0.482 RESID 87 (S): 1.830 0.238 ----- 0.997 1.228 0.174 RESID 88 (E): 2.386 0.117 ----- 0.633 0.848 0.486 RESID 89 (D): 3.234 -0.029 ----- 0.572 -0.066 0.909 RESID 90 (L): 1.279 0.267 ----- 1.056 0.077 0.867 RESID 91 (L): 2.957 0.134 ----- 1.038 0.482 0.129 RESID 92 (S): -1.005 -0.021 ----- 1.211 0.441 0.275 RESID 93 (A): -0.104 0.103 ----- 1.177 0.481 0.181 RESID 94 (L): 0.554 0.240 ----- -0.456 0.722 0.696 RESID 95 (Q): 1.744 0.141 ----- 0.088 0.549 0.352 RESID 96 (K): 2.752 -0.061 ----- 0.718 0.779 0.203 RESID 97 (K): 1.804 0.070 ----- 0.289 0.769 0.064 RESID 98 (K): 2.346 0.020 ----- 0.714 1.291 0.201 RESID 99 (Q): 1.405 0.154 ----- 1.422 0.833 -0.162 RESID 100 (Q): 1.348 0.019 ----- 1.495 0.257 0.740 RESID 101 (E): 3.332 -0.012 ----- 2.093 -0.059 0.022 RESID 102 (E): 2.759 -0.342 ----- 4.174 -0.896 0.463 DATA CS_STAT_INFO N RMS: 2.092 ppm Count: 81 Average Difference: -0.883 +/- 1.909 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 90 Average Difference: -0.059 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 86 Average Difference: -0.614 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 82 Average Difference: -0.813 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 81 Average Difference: -0.143 +/- 0.376 ppm