For BMRB entry 19197: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.242 -4.404 RESID 68 (Q): HA 4.410 4.410 4.386 0.024 RESID 68 (Q): CA 54.661 54.661 55.528 -0.867 RESID 68 (Q): CB 29.902 29.902 29.172 0.730 RESID 68 (Q): H 7.541 7.541 8.053 -0.512 RESID 69 (D): N 122.499 122.499 123.329 -0.830 RESID 69 (D): HA 4.720 4.720 4.616 0.104 RESID 69 (D): C 176.940 176.940 177.199 -0.259 RESID 69 (D): CA 53.310 53.310 54.263 -0.953 RESID 69 (D): CB 42.394 42.394 41.351 1.043 RESID 69 (D): H 8.592 8.592 8.558 0.034 RESID 70 (L): N 125.492 125.492 124.782 0.710 RESID 70 (L): HA 4.182 4.182 4.233 -0.051 RESID 70 (L): C 176.300 176.300 177.148 -0.848 RESID 70 (L): CA 57.024 57.024 55.343 1.681 RESID 70 (L): CB 41.719 41.719 42.992 -1.273 RESID 70 (L): H 8.773 8.773 8.221 0.552 RESID 71 (S): N 112.915 112.915 115.561 -2.646 RESID 71 (S): HA 4.360 4.360 4.543 -0.183 RESID 71 (S): C 174.400 174.400 173.914 0.486 RESID 71 (S): CA 58.712 58.712 57.764 0.948 RESID 71 (S): CB 64.114 64.114 64.043 0.071 RESID 71 (S): H 8.622 8.622 8.161 0.461 RESID 72 (D): N 124.071 124.071 125.089 -1.018 RESID 72 (D): HA 4.520 4.520 4.405 0.115 RESID 72 (D): C 178.350 178.350 176.989 1.361 RESID 72 (D): CA 54.436 54.436 55.545 -1.109 RESID 72 (D): CB 40.368 40.368 41.990 -1.622 RESID 72 (D): H 7.336 7.336 8.589 -1.253 RESID 73 (D): N 128.287 128.287 120.986 7.301 RESID 73 (D): HA 4.620 4.620 4.284 0.336 RESID 73 (D): C 178.210 178.210 177.237 0.973 RESID 73 (D): CA 58.375 58.375 57.075 1.300 RESID 73 (D): CB 41.381 41.381 40.920 0.461 RESID 73 (D): H 8.795 8.795 8.715 0.080 RESID 74 (K): N 117.169 117.169 118.299 -1.130 RESID 74 (K): HA 4.740 4.740 4.280 0.460 RESID 74 (K): C 177.320 177.320 177.484 -0.164 RESID 74 (K): CA 54.998 54.998 57.015 -2.017 RESID 74 (K): CB 33.616 33.616 31.179 2.437 RESID 74 (K): H 8.728 8.728 8.105 0.623 RESID 75 (I): N 119.472 119.472 121.332 -1.860 RESID 75 (I): HA 4.120 4.120 3.677 0.443 RESID 75 (I): C 175.620 175.620 177.069 -1.449 RESID 75 (I): CA 62.088 62.088 64.674 -2.586 RESID 75 (I): CB 39.243 39.243 37.826 1.417 RESID 75 (I): H 8.196 8.196 8.788 -0.592 RESID 76 (G): N 108.770 108.770 107.146 1.624 RESID 76 (G): C 174.780 174.780 176.061 -1.281 RESID 76 (G): CA 48.246 48.246 47.475 0.770 RESID 76 (G): H 8.632 8.632 8.050 0.582 RESID 77 (L): N 120.431 120.431 122.402 -1.971 RESID 77 (L): HA 4.380 4.380 4.152 0.228 RESID 77 (L): C 179.100 179.100 179.203 -0.103 RESID 77 (L): CA 58.262 58.262 57.795 0.467 RESID 77 (L): CB 42.732 42.732 41.682 1.050 RESID 77 (L): H 7.553 7.553 7.877 -0.324 RESID 78 (K): N 118.942 118.942 119.603 -0.661 RESID 78 (K): HA 4.100 4.100 3.983 0.117 RESID 78 (K): C 179.440 179.440 179.241 0.199 RESID 78 (K): CA 59.950 59.950 59.696 0.254 RESID 78 (K): CB 32.940 32.940 32.266 0.674 RESID 78 (K): H 7.986 7.986 8.109 -0.123 RESID 79 (V): N 118.826 118.826 120.547 -1.721 RESID 79 (V): HA 3.690 3.690 3.687 0.003 RESID 79 (V): C 175.280 175.280 178.021 -2.741 RESID 79 (V): CA 66.590 66.590 66.626 -0.036 RESID 79 (V): CB 33.503 33.503 31.489 2.014 RESID 79 (V): H 8.421 8.421 8.019 0.402 RESID 80 (L): N 119.941 119.941 120.234 -0.293 RESID 80 (L): HA 3.960 3.960 3.948 0.012 RESID 80 (L): C 177.680 177.680 178.728 -1.048 RESID 80 (L): CA 59.838 59.838 58.758 1.080 RESID 80 (L): CB 42.169 42.169 41.636 0.533 RESID 80 (L): H 8.285 8.285 8.138 0.147 RESID 81 (F): N 117.668 117.668 118.870 -1.202 RESID 81 (F): HA 4.120 4.120 3.303 0.817 RESID 81 (F): C 176.900 176.900 177.238 -0.338 RESID 81 (F): CA 63.777 63.777 61.192 2.585 RESID 81 (F): CB 39.243 39.243 38.192 1.051 RESID 81 (F): H 8.378 8.378 8.034 0.344 RESID 82 (K): N 115.480 115.480 119.562 -4.082 RESID 82 (K): HA 4.060 4.060 3.648 0.412 RESID 82 (K): C 179.290 179.290 179.293 -0.003 RESID 82 (K): CA 57.924 57.924 59.198 -1.274 RESID 82 (K): CB 32.040 32.040 32.417 -0.377 RESID 82 (K): H 7.193 7.193 8.014 -0.821 RESID 83 (L): N 117.939 117.939 120.721 -2.782 RESID 83 (L): HA 4.080 4.080 3.981 0.099 RESID 83 (L): C 179.200 179.200 177.948 1.252 RESID 83 (L): CA 56.912 56.912 57.323 -0.411 RESID 83 (L): CB 41.268 41.268 42.182 -0.914 RESID 83 (L): H 7.820 7.820 8.388 -0.568 RESID 84 (M): N 115.860 115.860 112.355 3.505 RESID 84 (M): HA 3.650 3.650 4.349 -0.699 RESID 84 (M): C 177.300 177.300 176.456 0.844 RESID 84 (M): CA 56.011 56.011 56.197 -0.186 RESID 84 (M): CB 33.728 33.728 32.247 1.481 RESID 84 (M): H 7.235 7.235 7.443 -0.208 RESID 85 (D): N 119.176 119.176 121.697 -2.521 RESID 85 (D): HA 4.490 4.490 4.705 -0.215 RESID 85 (D): C 178.260 178.260 176.434 1.826 RESID 85 (D): CA 52.523 52.523 53.172 -0.649 RESID 85 (D): CB 38.342 38.342 39.772 -1.430 RESID 85 (D): H 7.355 7.355 7.724 -0.369 RESID 86 (V): N 122.922 122.922 123.424 -0.502 RESID 86 (V): HA 3.800 3.800 3.824 -0.024 RESID 86 (V): C 177.600 177.600 175.714 1.886 RESID 86 (V): CA 65.690 65.690 64.441 1.249 RESID 86 (V): CB 32.040 32.040 32.110 -0.070 RESID 86 (V): H 7.643 7.643 7.985 -0.342 RESID 87 (D): N 115.678 115.678 117.582 -1.904 RESID 87 (D): HA 4.620 4.620 4.527 0.093 RESID 87 (D): C 177.810 177.810 177.296 0.514 RESID 87 (D): CA 52.973 52.973 53.492 -0.519 RESID 87 (D): CB 39.580 39.580 39.752 -0.172 RESID 87 (D): H 7.649 7.649 7.827 -0.178 RESID 88 (G): N 108.707 108.707 109.191 -0.484 RESID 88 (G): C 174.860 174.860 175.018 -0.158 RESID 88 (G): CA 47.458 47.458 46.484 0.974 RESID 88 (G): H 7.591 7.591 7.955 -0.364 RESID 89 (D): N 119.699 119.699 119.209 0.490 RESID 89 (D): HA 4.462 4.462 4.518 -0.056 RESID 89 (D): C 177.780 177.780 177.978 -0.198 RESID 89 (D): CA 51.847 51.847 53.470 -1.623 RESID 89 (D): CB 40.031 40.031 41.149 -1.118 RESID 89 (D): H 8.023 8.023 7.840 0.183 RESID 90 (G): N 113.310 113.310 107.566 5.744 RESID 90 (G): C 174.210 174.210 173.592 0.618 RESID 90 (G): CA 47.571 47.571 45.397 2.175 RESID 90 (G): H 10.547 10.547 8.821 1.726 RESID 91 (K): N 118.427 118.427 118.420 0.007 RESID 91 (K): HA 4.470 4.470 5.473 -1.003 RESID 91 (K): C 174.360 174.360 175.415 -1.055 RESID 91 (K): CA 54.661 54.661 54.886 -0.225 RESID 91 (K): CB 42.056 42.056 35.477 6.579 RESID 91 (K): H 7.900 7.900 7.747 0.153 RESID 92 (L): N 124.021 124.021 120.713 3.308 RESID 92 (L): HA 5.460 5.460 4.896 0.564 RESID 92 (L): C 177.570 177.570 176.556 1.014 RESID 92 (L): CA 53.198 53.198 53.860 -0.662 RESID 92 (L): CB 42.844 42.844 43.800 -0.956 RESID 92 (L): H 9.473 9.473 9.356 0.117 RESID 93 (T): N 113.350 113.350 115.955 -2.605 RESID 93 (T): HA 4.820 4.820 4.837 -0.017 RESID 93 (T): C 175.360 175.360 175.790 -0.430 RESID 93 (T): CA 66.703 66.703 60.409 6.294 RESID 93 (T): CB 71.767 71.767 70.610 1.157 RESID 93 (T): H 8.520 8.520 8.349 0.171 RESID 94 (K): N 121.340 121.340 126.192 -4.852 RESID 94 (K): HA 4.350 4.350 3.881 0.469 RESID 94 (K): C 174.423 174.423 178.504 -4.081 RESID 94 (K): CA 59.838 59.838 60.891 -1.053 RESID 94 (K): CB 42.281 42.281 32.547 9.734 RESID 94 (K): H 9.155 9.155 8.531 0.624 RESID 95 (E): N 119.826 119.826 117.148 2.678 RESID 95 (E): HA 4.230 4.230 4.045 0.185 RESID 95 (E): C 179.560 179.560 178.958 0.602 RESID 95 (E): CA 60.400 60.400 59.598 0.802 RESID 95 (E): CB 29.452 29.452 29.257 0.195 RESID 95 (E): H 8.571 8.571 8.400 0.171 RESID 96 (E): N 121.545 121.545 120.595 0.950 RESID 96 (E): HA 4.080 4.080 4.061 0.019 RESID 96 (E): C 180.250 180.250 178.958 1.292 RESID 96 (E): CA 59.950 59.950 59.419 0.531 RESID 96 (E): CB 30.127 30.127 29.564 0.563 RESID 96 (E): H 7.881 7.881 8.019 -0.138 RESID 97 (V): N 119.926 119.926 119.509 0.417 RESID 97 (V): HA 3.730 3.730 3.900 -0.170 RESID 97 (V): C 177.850 177.850 178.266 -0.416 RESID 97 (V): CA 66.928 66.928 66.408 0.520 RESID 97 (V): CB 33.053 33.053 31.986 1.067 RESID 97 (V): H 8.241 8.241 8.522 -0.281 RESID 98 (T): N 114.169 114.169 115.812 -1.643 RESID 98 (T): HA 4.330 4.330 4.246 0.084 RESID 98 (T): C 177.230 177.230 176.724 0.506 RESID 98 (T): CA 67.040 67.040 66.787 0.253 RESID 98 (T): CB 68.953 68.953 68.251 0.702 RESID 98 (T): H 8.784 8.784 7.979 0.805 RESID 99 (S): N 115.706 115.706 118.186 -2.480 RESID 99 (S): HA 4.250 4.250 4.345 -0.095 RESID 99 (S): C 176.860 176.860 176.682 0.178 RESID 99 (S): CA 61.413 61.413 61.390 0.023 RESID 99 (S): CB 63.101 63.101 62.951 0.150 RESID 99 (S): H 8.294 8.294 7.759 0.535 RESID 100 (F): N 122.105 122.105 123.061 -0.956 RESID 100 (F): HA 4.120 4.120 4.300 -0.180 RESID 100 (F): C 176.640 176.640 177.894 -1.254 RESID 100 (F): CA 64.902 64.902 61.314 3.588 RESID 100 (F): CB 39.243 39.243 39.281 -0.037 RESID 100 (F): H 7.377 7.377 8.444 -1.067 RESID 101 (F): N 114.654 114.654 119.299 -4.645 RESID 101 (F): HA 4.170 4.170 4.186 -0.016 RESID 101 (F): C 178.390 178.390 177.646 0.744 RESID 101 (F): CA 67.716 67.716 61.222 6.494 RESID 101 (F): CB 38.342 38.342 39.398 -1.056 RESID 101 (F): H 7.755 7.755 8.517 -0.762 RESID 102 (K): N 120.231 120.231 120.078 0.153 RESID 102 (K): HA 4.154 4.154 4.076 0.078 RESID 102 (K): C 180.360 180.360 179.094 1.266 RESID 102 (K): CA 60.063 60.063 58.802 1.261 RESID 102 (K): CB 32.265 32.265 31.615 0.650 RESID 102 (K): H 8.570 8.570 8.290 0.280 RESID 103 (K): N 121.298 121.298 119.126 2.172 RESID 103 (K): HA 3.980 3.980 4.033 -0.053 RESID 103 (K): C 177.621 177.621 178.041 -0.420 RESID 103 (K): CA 59.050 59.050 58.546 0.504 RESID 103 (K): CB 31.140 31.140 32.274 -1.134 RESID 103 (K): H 7.551 7.551 7.513 0.038 RESID 104 (H): N 114.009 114.009 113.887 0.122 RESID 104 (H): HA 4.670 4.670 4.526 0.144 RESID 104 (H): C 175.069 175.069 175.294 -0.225 RESID 104 (H): CA 56.687 56.687 55.865 0.822 RESID 104 (H): CB 31.703 31.703 30.824 0.879 RESID 104 (H): H 6.585 6.585 8.001 -1.416 RESID 105 (G): N 108.817 108.817 107.543 1.274 RESID 105 (G): C 174.800 174.800 174.475 0.325 RESID 105 (G): CA 47.008 47.008 45.680 1.328 RESID 105 (G): H 7.737 7.737 7.927 -0.190 RESID 106 (I): N 116.797 116.797 121.363 -4.566 RESID 106 (I): HA 4.830 4.830 4.097 0.733 RESID 106 (I): C 176.270 176.270 176.061 0.209 RESID 106 (I): CA 59.388 59.388 62.051 -2.663 RESID 106 (I): CB 38.455 38.455 38.626 -0.171 RESID 106 (I): H 7.939 7.939 7.598 0.341 RESID 107 (E): N 123.176 123.176 128.355 -5.179 RESID 107 (E): HA 3.970 3.970 4.270 -0.300 RESID 107 (E): C 178.350 178.350 177.683 0.667 RESID 107 (E): CA 60.063 60.063 57.673 2.390 RESID 107 (E): CB 30.802 30.802 29.663 1.139 RESID 107 (E): H 8.578 8.578 8.891 -0.313 RESID 108 (K): N 117.642 117.642 120.415 -2.773 RESID 108 (K): HA 4.176 4.176 4.042 0.134 RESID 108 (K): C 178.580 178.580 177.973 0.607 RESID 108 (K): CA 58.487 58.487 58.477 0.010 RESID 108 (K): CB 32.940 32.940 31.111 1.829 RESID 108 (K): H 8.682 8.682 8.580 0.102 RESID 109 (V): N 120.354 120.354 119.122 1.232 RESID 109 (V): HA 3.690 3.690 3.304 0.387 RESID 109 (V): C 177.630 177.630 177.120 0.510 RESID 109 (V): CA 65.015 65.015 64.676 0.339 RESID 109 (V): CB 33.841 33.841 30.714 3.127 RESID 109 (V): H 7.819 7.819 7.511 0.308 RESID 110 (A): N 121.172 121.172 121.854 -0.682 RESID 110 (A): HA 3.670 3.670 3.992 -0.322 RESID 110 (A): C 178.890 178.890 179.372 -0.482 RESID 110 (A): CA 55.786 55.786 55.287 0.499 RESID 110 (A): CB 19.211 19.211 18.252 0.959 RESID 110 (A): H 7.781 7.781 8.027 -0.246 RESID 111 (E): N 114.497 114.497 118.539 -4.042 RESID 111 (E): HA 3.990 3.990 4.075 -0.085 RESID 111 (E): C 178.930 178.930 179.128 -0.198 RESID 111 (E): CA 59.050 59.050 58.714 0.336 RESID 111 (E): CB 28.326 28.326 29.278 -0.952 RESID 111 (E): H 7.502 7.502 7.741 -0.239 RESID 112 (Q): N 117.169 117.169 118.857 -1.688 RESID 112 (Q): HA 4.120 4.120 3.956 0.164 RESID 112 (Q): CA 58.262 58.262 58.695 -0.433 RESID 112 (Q): CB 29.114 29.114 28.672 0.443 RESID 112 (Q): H 7.078 7.078 8.020 -0.942 RESID 113 (V): N 120.237 120.237 119.692 0.545 RESID 113 (V): HA 3.460 3.460 3.423 0.037 RESID 113 (V): C 177.560 177.560 177.580 -0.020 RESID 113 (V): CA 66.027 66.027 65.502 0.524 RESID 113 (V): CB 31.027 31.027 31.797 -0.770 RESID 113 (V): H 7.682 7.682 8.070 -0.388 RESID 114 (M): N 113.668 113.668 117.580 -3.912 RESID 114 (M): HA 4.560 4.560 4.228 0.332 RESID 114 (M): C 179.490 179.490 177.506 1.984 RESID 114 (M): CA 56.236 56.236 57.961 -1.725 RESID 114 (M): CB 31.140 31.140 32.468 -1.328 RESID 114 (M): H 7.597 7.597 7.655 -0.058 RESID 115 (K): N 119.095 119.095 115.908 3.187 RESID 115 (K): HA 4.460 4.460 4.246 0.214 RESID 115 (K): C 176.750 176.750 177.716 -0.966 RESID 115 (K): CA 60.063 60.063 56.633 3.430 RESID 115 (K): CB 33.841 33.841 32.696 1.145 RESID 115 (K): H 7.271 7.271 7.896 -0.625 RESID 116 (A): N 119.801 119.801 120.486 -0.685 RESID 116 (A): HA 4.230 4.230 4.254 -0.024 RESID 116 (A): C 177.698 177.698 177.381 0.317 RESID 116 (A): CA 52.748 52.748 52.704 0.044 RESID 116 (A): CB 17.635 17.635 19.201 -1.566 RESID 116 (A): H 7.943 7.943 7.546 0.397 RESID 117 (D): N 116.229 116.229 120.243 -4.014 RESID 117 (D): HA 4.632 4.632 4.640 -0.008 RESID 117 (D): C 175.970 175.970 176.385 -0.415 RESID 117 (D): CA 53.535 53.535 54.129 -0.594 RESID 117 (D): CB 38.793 38.793 39.759 -0.966 RESID 117 (D): H 7.102 7.102 7.608 -0.506 RESID 118 (A): N 132.601 132.601 128.793 3.808 RESID 118 (A): HA 4.300 4.300 4.161 0.139 RESID 118 (A): C 178.650 178.650 177.801 0.849 RESID 118 (A): CA 54.661 54.661 54.381 0.280 RESID 118 (A): CB 19.661 19.661 19.169 0.492 RESID 118 (A): H 7.869 7.869 8.092 -0.223 RESID 119 (N): N 111.655 111.655 113.793 -2.138 RESID 119 (N): HA 4.820 4.820 4.693 0.127 RESID 119 (N): C 176.680 176.680 176.001 0.679 RESID 119 (N): CA 51.622 51.622 51.889 -0.267 RESID 119 (N): CB 37.365 37.365 37.558 -0.193 RESID 119 (N): H 7.840 7.840 7.892 -0.052 RESID 120 (G): N 109.069 109.069 108.379 0.690 RESID 120 (G): C 174.920 174.920 175.085 -0.165 RESID 120 (G): CA 47.346 47.346 46.518 0.828 RESID 120 (G): H 7.453 7.453 7.610 -0.157 RESID 121 (D): N 118.335 118.335 118.367 -0.032 RESID 121 (D): HA 4.460 4.460 4.166 0.294 RESID 121 (D): C 176.890 176.890 177.487 -0.597 RESID 121 (D): CA 53.423 53.423 53.616 -0.193 RESID 121 (D): CB 40.256 40.256 40.200 0.056 RESID 121 (D): H 7.834 7.834 8.264 -0.430 RESID 122 (G): N 111.496 111.496 106.313 5.183 RESID 122 (G): C 173.120 173.120 173.020 0.100 RESID 122 (G): CA 45.095 45.095 45.312 -0.217 RESID 122 (G): H 9.910 9.910 8.019 1.891 RESID 123 (Y): N 125.275 125.275 114.843 10.432 RESID 123 (Y): HA 5.420 5.420 5.713 -0.293 RESID 123 (Y): C 175.150 175.150 173.850 1.300 RESID 123 (Y): CA 54.886 54.886 55.043 -0.157 RESID 123 (Y): CB 41.606 41.606 41.286 0.320 RESID 123 (Y): H 7.739 7.739 7.507 0.232 RESID 124 (I): N 125.275 125.275 118.559 6.716 RESID 124 (I): HA 5.280 5.280 5.208 0.072 RESID 124 (I): C 178.460 178.460 174.704 3.756 RESID 124 (I): CA 58.937 58.937 59.527 -0.590 RESID 124 (I): CB 37.217 37.217 41.718 -4.500 RESID 124 (I): H 9.549 9.549 9.205 0.344 RESID 125 (T): N 118.691 118.691 120.010 -1.319 RESID 125 (T): HA 4.880 4.880 5.301 -0.421 RESID 125 (T): C 175.360 175.360 176.074 -0.714 RESID 125 (T): CA 61.076 61.076 60.712 0.364 RESID 125 (T): CB 71.092 71.092 70.801 0.291 RESID 125 (T): H 8.799 8.799 8.081 0.718 RESID 126 (L): N 124.169 124.169 121.460 2.709 RESID 126 (L): HA 3.330 3.330 3.020 0.310 RESID 126 (L): C 177.890 177.890 178.623 -0.733 RESID 126 (L): CA 58.825 58.825 59.385 -0.560 RESID 126 (L): CB 40.368 40.368 41.136 -0.769 RESID 126 (L): H 8.823 8.823 8.337 0.486 RESID 127 (E): N 115.092 115.092 118.802 -3.710 RESID 127 (E): HA 3.880 3.880 3.833 0.047 RESID 127 (E): C 180.020 180.020 178.734 1.286 RESID 127 (E): CA 60.625 60.625 59.172 1.453 RESID 127 (E): CB 29.227 29.227 28.623 0.604 RESID 127 (E): H 8.405 8.405 8.353 0.052 RESID 128 (E): N 117.664 117.664 119.264 -1.600 RESID 128 (E): HA 4.130 4.130 3.599 0.531 RESID 128 (E): C 179.790 179.790 178.586 1.204 RESID 128 (E): CA 58.712 58.712 58.589 0.123 RESID 128 (E): CB 29.789 29.789 29.194 0.595 RESID 128 (E): H 7.327 7.327 7.903 -0.576 RESID 129 (F): N 122.042 122.042 120.189 1.853 RESID 129 (F): HA 4.320 4.320 4.048 0.272 RESID 129 (F): C 176.690 176.690 176.783 -0.093 RESID 129 (F): CA 61.638 61.638 61.043 0.595 RESID 129 (F): CB 40.256 40.256 38.909 1.347 RESID 129 (F): H 8.735 8.735 8.192 0.543 RESID 130 (L): N 113.133 113.133 116.985 -3.852 RESID 130 (L): HA 4.490 4.490 4.049 0.441 RESID 130 (L): C 177.860 177.860 177.570 0.290 RESID 130 (L): CA 57.024 57.024 57.033 -0.009 RESID 130 (L): CB 41.156 41.156 41.873 -0.717 RESID 130 (L): H 8.119 8.119 7.570 0.549 RESID 131 (E): N 116.192 116.192 117.770 -1.578 RESID 131 (E): HA 4.430 4.430 4.091 0.339 RESID 131 (E): C 176.500 176.500 177.053 -0.553 RESID 131 (E): CA 55.786 55.786 57.276 -1.490 RESID 131 (E): CB 29.002 29.002 29.962 -0.960 RESID 131 (E): H 7.227 7.227 7.386 -0.159 RESID 132 (F): N 122.921 122.921 118.793 4.128 RESID 132 (F): HA 4.470 4.470 4.623 -0.153 RESID 132 (F): C 173.890 173.890 174.228 -0.338 RESID 132 (F): CA 57.924 57.924 56.087 1.837 RESID 132 (F): CB 39.918 39.918 36.829 3.089 RESID 132 (F): H 7.755 7.755 7.135 0.620 RESID 133 (S): N 119.771 119.771 117.065 2.706 RESID 133 (S): HA 4.140 4.140 4.695 -0.555 RESID 133 (S): C 171.930 171.930 173.040 -1.110 RESID 133 (S): CA 56.687 56.687 58.696 -2.009 RESID 133 (S): CB 64.339 64.339 64.496 -0.158 RESID 133 (S): H 6.882 6.882 8.149 -1.267 N HA C CA CB H RESID 69 (D): -0.830 0.104 -0.259 -0.953 1.043 0.034 RESID 70 (L): 0.710 -0.051 -0.848 1.681 -1.273 0.552 RESID 71 (S): -2.646 -0.183 0.486 0.948 0.071 0.461 RESID 72 (D): -1.018 0.115 1.361 -1.109 -1.622 -1.253 RESID 73 (D): 7.301 0.336 0.973 1.300 0.461 0.080 RESID 74 (K): -1.130 0.460 -0.164 -2.017 2.437 0.623 RESID 75 (I): -1.860 0.443 -1.449 -2.586 1.417 -0.592 RESID 76 (G): 1.624 ----- -1.281 0.770 ----- 0.582 RESID 77 (L): -1.971 0.228 -0.103 0.467 1.050 -0.324 RESID 78 (K): -0.661 0.117 0.199 0.254 0.674 -0.123 RESID 79 (V): -1.721 0.003 -2.741 -0.036 2.014 0.402 RESID 80 (L): -0.293 0.012 -1.048 1.080 0.533 0.147 RESID 81 (F): -1.202 0.817 -0.338 2.585 1.051 0.344 RESID 82 (K): -4.082 0.412 -0.003 -1.274 -0.377 -0.821 RESID 83 (L): -2.782 0.099 1.252 -0.411 -0.914 -0.568 RESID 84 (M): 3.505 -0.699 0.844 -0.186 1.481 -0.208 RESID 85 (D): -2.521 -0.215 1.826 -0.649 -1.430 -0.369 RESID 86 (V): -0.502 -0.024 1.886 1.249 -0.070 -0.342 RESID 87 (D): -1.904 0.093 0.514 -0.519 -0.172 -0.178 RESID 88 (G): -0.484 ----- -0.158 0.974 ----- -0.364 RESID 89 (D): 0.490 -0.056 -0.198 -1.623 -1.118 0.183 RESID 90 (G): 5.744 ----- 0.618 2.175 ----- 1.726 RESID 91 (K): 0.007 -1.003 -1.055 -0.225 6.579 0.153 RESID 92 (L): 3.308 0.564 1.014 -0.662 -0.956 0.117 RESID 93 (T): -2.605 -0.017 -0.430 6.294 1.157 0.171 RESID 94 (K): -4.852 0.469 -4.081 -1.053 9.734 0.624 RESID 95 (E): 2.678 0.185 0.602 0.802 0.195 0.171 RESID 96 (E): 0.950 0.019 1.292 0.531 0.563 -0.138 RESID 97 (V): 0.417 -0.170 -0.416 0.520 1.067 -0.281 RESID 98 (T): -1.643 0.084 0.506 0.253 0.702 0.805 RESID 99 (S): -2.480 -0.095 0.178 0.023 0.150 0.535 RESID 100 (F): -0.956 -0.180 -1.254 3.588 -0.037 -1.067 RESID 101 (F): -4.645 -0.016 0.744 6.494 -1.056 -0.762 RESID 102 (K): 0.153 0.078 1.266 1.261 0.650 0.280 RESID 103 (K): 2.172 -0.053 -0.420 0.504 -1.134 0.038 RESID 104 (H): 0.122 0.144 -0.225 0.822 0.879 -1.416 RESID 105 (G): 1.274 ----- 0.325 1.328 ----- -0.190 RESID 106 (I): -4.566 0.733 0.209 -2.663 -0.171 0.341 RESID 107 (E): -5.179 -0.300 0.667 2.390 1.139 -0.313 RESID 108 (K): -2.773 0.134 0.607 0.010 1.829 0.102 RESID 109 (V): 1.232 0.387 0.510 0.339 3.127 0.308 RESID 110 (A): -0.682 -0.322 -0.482 0.499 0.959 -0.246 RESID 111 (E): -4.042 -0.085 -0.198 0.336 -0.952 -0.239 RESID 112 (Q): -1.688 0.164 ----- -0.433 0.443 -0.942 RESID 113 (V): 0.545 0.037 -0.020 0.524 -0.770 -0.388 RESID 114 (M): -3.912 0.332 1.984 -1.725 -1.328 -0.058 RESID 115 (K): 3.187 0.214 -0.966 3.430 1.145 -0.625 RESID 116 (A): -0.685 -0.024 0.317 0.044 -1.566 0.397 RESID 117 (D): -4.014 -0.008 -0.415 -0.594 -0.966 -0.506 RESID 118 (A): 3.808 0.139 0.849 0.280 0.492 -0.223 RESID 119 (N): -2.138 0.127 0.679 -0.267 -0.193 -0.052 RESID 120 (G): 0.690 ----- -0.165 0.828 ----- -0.157 RESID 121 (D): -0.032 0.294 -0.597 -0.193 0.056 -0.430 RESID 122 (G): 5.183 ----- 0.100 -0.217 ----- 1.891 RESID 123 (Y): 10.432 -0.293 1.300 -0.157 0.320 0.232 RESID 124 (I): 6.716 0.072 3.756 -0.590 -4.500 0.344 RESID 125 (T): -1.319 -0.421 -0.714 0.364 0.291 0.718 RESID 126 (L): 2.709 0.310 -0.733 -0.560 -0.769 0.486 RESID 127 (E): -3.710 0.047 1.286 1.453 0.604 0.052 RESID 128 (E): -1.600 0.531 1.204 0.123 0.595 -0.576 RESID 129 (F): 1.853 0.272 -0.093 0.595 1.347 0.543 RESID 130 (L): -3.852 0.441 0.290 -0.009 -0.717 0.549 RESID 131 (E): -1.578 0.339 -0.553 -1.490 -0.960 -0.159 RESID 132 (F): 4.128 -0.153 -0.338 1.837 3.089 0.620 RESID 133 (S): 2.706 -0.555 -1.110 -2.009 -0.158 -1.267 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 66 Average Difference: 0.232 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 69 Average Difference: -0.111 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 64 Average Difference: -0.106 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.673 ppm Count: 66 Average Difference: -0.362 +/- 1.646 ppm DATA CS_STAT_INFO CB RMS: 1.966 ppm Count: 60 Average Difference: -0.448 +/- 1.930 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 66 Average Difference: 0.016 +/- 0.603 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.360 -4.522 RESID 68 (Q): HA 4.410 4.410 4.396 0.014 RESID 68 (Q): CA 54.661 54.661 55.527 -0.866 RESID 68 (Q): CB 29.902 29.902 29.045 0.857 RESID 68 (Q): H 7.541 7.541 8.027 -0.486 RESID 69 (D): N 122.499 122.499 123.465 -0.966 RESID 69 (D): HA 4.720 4.720 4.633 0.087 RESID 69 (D): C 176.940 176.940 177.305 -0.365 RESID 69 (D): CA 53.310 53.310 54.210 -0.900 RESID 69 (D): CB 42.394 42.394 41.640 0.754 RESID 69 (D): H 8.592 8.592 8.589 0.003 RESID 70 (L): N 125.492 125.492 124.359 1.133 RESID 70 (L): HA 4.182 4.182 4.181 0.001 RESID 70 (L): C 176.300 176.300 177.181 -0.881 RESID 70 (L): CA 57.024 57.024 55.584 1.440 RESID 70 (L): CB 41.719 41.719 43.061 -1.342 RESID 70 (L): H 8.773 8.773 8.200 0.573 RESID 71 (S): N 112.915 112.915 115.565 -2.650 RESID 71 (S): HA 4.360 4.360 4.544 -0.184 RESID 71 (S): C 174.400 174.400 173.886 0.514 RESID 71 (S): CA 58.712 58.712 57.767 0.945 RESID 71 (S): CB 64.114 64.114 64.116 -0.002 RESID 71 (S): H 8.622 8.622 8.166 0.456 RESID 72 (D): N 124.071 124.071 125.194 -1.123 RESID 72 (D): HA 4.520 4.520 4.416 0.104 RESID 72 (D): C 178.350 178.350 177.217 1.133 RESID 72 (D): CA 54.436 54.436 55.316 -0.880 RESID 72 (D): CB 40.368 40.368 41.856 -1.488 RESID 72 (D): H 7.336 7.336 8.622 -1.286 RESID 73 (D): N 128.287 128.287 121.365 6.922 RESID 73 (D): HA 4.620 4.620 4.316 0.304 RESID 73 (D): C 178.210 178.210 177.381 0.829 RESID 73 (D): CA 58.375 58.375 56.982 1.393 RESID 73 (D): CB 41.381 41.381 40.798 0.583 RESID 73 (D): H 8.795 8.795 8.798 -0.003 RESID 74 (K): N 117.169 117.169 118.196 -1.027 RESID 74 (K): HA 4.740 4.740 4.325 0.415 RESID 74 (K): C 177.320 177.320 177.625 -0.305 RESID 74 (K): CA 54.998 54.998 56.717 -1.719 RESID 74 (K): CB 33.616 33.616 30.811 2.805 RESID 74 (K): H 8.728 8.728 8.115 0.613 RESID 75 (I): N 119.472 119.472 121.075 -1.603 RESID 75 (I): HA 4.120 4.120 3.678 0.442 RESID 75 (I): C 175.620 175.620 177.224 -1.604 RESID 75 (I): CA 62.088 62.088 64.724 -2.636 RESID 75 (I): CB 39.243 39.243 37.896 1.347 RESID 75 (I): H 8.196 8.196 8.704 -0.508 RESID 76 (G): N 108.770 108.770 107.591 1.179 RESID 76 (G): C 174.780 174.780 175.928 -1.148 RESID 76 (G): CA 48.246 48.246 47.447 0.799 RESID 76 (G): H 8.632 8.632 8.097 0.535 RESID 77 (L): N 120.431 120.431 122.946 -2.515 RESID 77 (L): HA 4.380 4.380 4.189 0.191 RESID 77 (L): C 179.100 179.100 179.210 -0.110 RESID 77 (L): CA 58.262 58.262 58.025 0.237 RESID 77 (L): CB 42.732 42.732 41.996 0.736 RESID 77 (L): H 7.553 7.553 7.334 0.219 RESID 78 (K): N 118.942 118.942 120.080 -1.138 RESID 78 (K): HA 4.100 4.100 4.040 0.060 RESID 78 (K): C 179.440 179.440 179.195 0.245 RESID 78 (K): CA 59.950 59.950 60.024 -0.074 RESID 78 (K): CB 32.940 32.940 32.444 0.496 RESID 78 (K): H 7.986 7.986 8.092 -0.106 RESID 79 (V): N 118.826 118.826 120.307 -1.481 RESID 79 (V): HA 3.690 3.690 3.631 0.059 RESID 79 (V): C 175.280 175.280 178.052 -2.772 RESID 79 (V): CA 66.590 66.590 66.790 -0.200 RESID 79 (V): CB 33.503 33.503 31.820 1.683 RESID 79 (V): H 8.421 8.421 8.336 0.085 RESID 80 (L): N 119.941 119.941 119.858 0.083 RESID 80 (L): HA 3.960 3.960 3.894 0.066 RESID 80 (L): C 177.680 177.680 179.103 -1.423 RESID 80 (L): CA 59.838 59.838 57.841 1.997 RESID 80 (L): CB 42.169 42.169 41.788 0.382 RESID 80 (L): H 8.285 8.285 8.086 0.199 RESID 81 (F): N 117.668 117.668 119.842 -2.174 RESID 81 (F): HA 4.120 4.120 3.848 0.272 RESID 81 (F): C 176.900 176.900 177.030 -0.130 RESID 81 (F): CA 63.777 63.777 61.602 2.175 RESID 81 (F): CB 39.243 39.243 38.528 0.715 RESID 81 (F): H 8.378 8.378 8.416 -0.038 RESID 82 (K): N 115.480 115.480 119.200 -3.720 RESID 82 (K): HA 4.060 4.060 3.895 0.165 RESID 82 (K): C 179.290 179.290 179.487 -0.197 RESID 82 (K): CA 57.924 57.924 58.944 -1.020 RESID 82 (K): CB 32.040 32.040 32.800 -0.760 RESID 82 (K): H 7.193 7.193 8.005 -0.812 RESID 83 (L): N 117.939 117.939 121.182 -3.243 RESID 83 (L): HA 4.080 4.080 3.990 0.090 RESID 83 (L): C 179.200 179.200 177.999 1.201 RESID 83 (L): CA 56.912 56.912 57.441 -0.530 RESID 83 (L): CB 41.268 41.268 42.276 -1.008 RESID 83 (L): H 7.820 7.820 8.543 -0.723 RESID 84 (M): N 115.860 115.860 112.575 3.285 RESID 84 (M): HA 3.650 3.650 4.287 -0.637 RESID 84 (M): C 177.300 177.300 176.912 0.388 RESID 84 (M): CA 56.011 56.011 56.048 -0.037 RESID 84 (M): CB 33.728 33.728 31.852 1.876 RESID 84 (M): H 7.235 7.235 7.791 -0.556 RESID 85 (D): N 119.176 119.176 123.038 -3.862 RESID 85 (D): HA 4.490 4.490 4.779 -0.289 RESID 85 (D): C 178.260 178.260 177.069 1.191 RESID 85 (D): CA 52.523 52.523 53.277 -0.754 RESID 85 (D): CB 38.342 38.342 39.046 -0.704 RESID 85 (D): H 7.355 7.355 7.828 -0.473 RESID 86 (V): N 122.922 122.922 120.963 1.959 RESID 86 (V): HA 3.800 3.800 3.791 0.009 RESID 86 (V): C 177.600 177.600 176.680 0.920 RESID 86 (V): CA 65.690 65.690 65.175 0.515 RESID 86 (V): CB 32.040 32.040 31.257 0.783 RESID 86 (V): H 7.643 7.643 7.638 0.005 RESID 87 (D): N 115.678 115.678 117.502 -1.824 RESID 87 (D): HA 4.620 4.620 4.552 0.068 RESID 87 (D): C 177.810 177.810 177.557 0.253 RESID 87 (D): CA 52.973 52.973 53.413 -0.440 RESID 87 (D): CB 39.580 39.580 39.603 -0.023 RESID 87 (D): H 7.649 7.649 7.848 -0.199 RESID 88 (G): N 108.707 108.707 109.273 -0.566 RESID 88 (G): C 174.860 174.860 174.944 -0.084 RESID 88 (G): CA 47.458 47.458 46.492 0.966 RESID 88 (G): H 7.591 7.591 8.066 -0.475 RESID 89 (D): N 119.699 119.699 118.402 1.297 RESID 89 (D): HA 4.462 4.462 4.553 -0.091 RESID 89 (D): C 177.780 177.780 177.397 0.383 RESID 89 (D): CA 51.847 51.847 53.529 -1.682 RESID 89 (D): CB 40.031 40.031 41.202 -1.171 RESID 89 (D): H 8.023 8.023 7.791 0.232 RESID 90 (G): N 113.310 113.310 107.945 5.365 RESID 90 (G): C 174.210 174.210 173.372 0.838 RESID 90 (G): CA 47.571 47.571 45.836 1.735 RESID 90 (G): H 10.547 10.547 8.826 1.721 RESID 91 (K): N 118.427 118.427 117.587 0.840 RESID 91 (K): HA 4.470 4.470 5.353 -0.883 RESID 91 (K): C 174.360 174.360 175.308 -0.948 RESID 91 (K): CA 54.661 54.661 54.926 -0.265 RESID 91 (K): CB 42.056 42.056 35.725 6.331 RESID 91 (K): H 7.900 7.900 7.583 0.317 RESID 92 (L): N 124.021 124.021 124.707 -0.686 RESID 92 (L): HA 5.460 5.460 4.817 0.643 RESID 92 (L): C 177.570 177.570 177.351 0.219 RESID 92 (L): CA 53.198 53.198 53.401 -0.203 RESID 92 (L): CB 42.844 42.844 43.455 -0.611 RESID 92 (L): H 9.473 9.473 9.336 0.137 RESID 93 (T): N 113.350 113.350 118.077 -4.727 RESID 93 (T): HA 4.820 4.820 4.933 -0.113 RESID 93 (T): C 175.360 175.360 176.005 -0.645 RESID 93 (T): CA 66.703 66.703 61.950 4.753 RESID 93 (T): CB 71.767 71.767 70.320 1.447 RESID 93 (T): H 8.520 8.520 8.165 0.355 RESID 94 (K): N 121.340 121.340 124.320 -2.980 RESID 94 (K): HA 4.350 4.350 3.753 0.597 RESID 94 (K): C 174.423 174.423 178.766 -4.343 RESID 94 (K): CA 59.838 59.838 61.105 -1.267 RESID 94 (K): CB 42.281 42.281 32.369 9.912 RESID 94 (K): H 9.155 9.155 7.993 1.162 RESID 95 (E): N 119.826 119.826 117.010 2.816 RESID 95 (E): HA 4.230 4.230 4.043 0.187 RESID 95 (E): C 179.560 179.560 178.876 0.684 RESID 95 (E): CA 60.400 60.400 59.767 0.633 RESID 95 (E): CB 29.452 29.452 28.973 0.479 RESID 95 (E): H 8.571 8.571 8.652 -0.081 RESID 96 (E): N 121.545 121.545 120.747 0.798 RESID 96 (E): HA 4.080 4.080 4.078 0.002 RESID 96 (E): C 180.250 180.250 178.842 1.408 RESID 96 (E): CA 59.950 59.950 58.986 0.964 RESID 96 (E): CB 30.127 30.127 29.295 0.832 RESID 96 (E): H 7.881 7.881 7.480 0.401 RESID 97 (V): N 119.926 119.926 119.057 0.869 RESID 97 (V): HA 3.730 3.730 3.740 -0.010 RESID 97 (V): C 177.850 177.850 177.757 0.093 RESID 97 (V): CA 66.928 66.928 66.432 0.496 RESID 97 (V): CB 33.053 33.053 31.950 1.103 RESID 97 (V): H 8.241 8.241 8.591 -0.350 RESID 98 (T): N 114.169 114.169 116.743 -2.574 RESID 98 (T): HA 4.330 4.330 4.080 0.250 RESID 98 (T): C 177.230 177.230 176.749 0.481 RESID 98 (T): CA 67.040 67.040 67.295 -0.255 RESID 98 (T): CB 68.953 68.953 68.814 0.139 RESID 98 (T): H 8.784 8.784 7.931 0.853 RESID 99 (S): N 115.706 115.706 118.403 -2.697 RESID 99 (S): HA 4.250 4.250 4.393 -0.143 RESID 99 (S): C 176.860 176.860 176.890 -0.030 RESID 99 (S): CA 61.413 61.413 61.884 -0.471 RESID 99 (S): CB 63.101 63.101 62.994 0.107 RESID 99 (S): H 8.294 8.294 8.124 0.170 RESID 100 (F): N 122.105 122.105 121.829 0.276 RESID 100 (F): HA 4.120 4.120 4.251 -0.131 RESID 100 (F): C 176.640 176.640 178.308 -1.668 RESID 100 (F): CA 64.902 64.902 60.292 4.610 RESID 100 (F): CB 39.243 39.243 38.596 0.647 RESID 100 (F): H 7.377 7.377 8.916 -1.539 RESID 101 (F): N 114.654 114.654 118.497 -3.843 RESID 101 (F): HA 4.170 4.170 4.388 -0.218 RESID 101 (F): C 178.390 178.390 177.967 0.423 RESID 101 (F): CA 67.716 67.716 61.434 6.282 RESID 101 (F): CB 38.342 38.342 39.142 -0.801 RESID 101 (F): H 7.755 7.755 8.692 -0.937 RESID 102 (K): N 120.231 120.231 120.459 -0.228 RESID 102 (K): HA 4.154 4.154 4.103 0.051 RESID 102 (K): C 180.360 180.360 179.162 1.198 RESID 102 (K): CA 60.063 60.063 59.582 0.481 RESID 102 (K): CB 32.265 32.265 31.884 0.381 RESID 102 (K): H 8.570 8.570 8.352 0.218 RESID 103 (K): N 121.298 121.298 119.300 1.998 RESID 103 (K): HA 3.980 3.980 4.092 -0.112 RESID 103 (K): C 177.621 177.621 178.162 -0.541 RESID 103 (K): CA 59.050 59.050 58.655 0.395 RESID 103 (K): CB 31.140 31.140 32.339 -1.199 RESID 103 (K): H 7.551 7.551 7.696 -0.145 RESID 104 (H): N 114.009 114.009 114.218 -0.209 RESID 104 (H): HA 4.670 4.670 4.510 0.160 RESID 104 (H): C 175.069 175.069 175.477 -0.408 RESID 104 (H): CA 56.687 56.687 55.970 0.717 RESID 104 (H): CB 31.703 31.703 30.599 1.104 RESID 104 (H): H 6.585 6.585 7.977 -1.392 RESID 105 (G): N 108.817 108.817 107.419 1.398 RESID 105 (G): C 174.800 174.800 174.035 0.765 RESID 105 (G): CA 47.008 47.008 45.359 1.649 RESID 105 (G): H 7.737 7.737 8.164 -0.427 RESID 106 (I): N 116.797 116.797 121.760 -4.963 RESID 106 (I): HA 4.830 4.830 4.219 0.611 RESID 106 (I): C 176.270 176.270 175.482 0.788 RESID 106 (I): CA 59.388 59.388 60.766 -1.378 RESID 106 (I): CB 38.455 38.455 38.922 -0.467 RESID 106 (I): H 7.939 7.939 7.586 0.353 RESID 107 (E): N 123.176 123.176 129.104 -5.928 RESID 107 (E): HA 3.970 3.970 4.337 -0.367 RESID 107 (E): C 178.350 178.350 178.353 -0.003 RESID 107 (E): CA 60.063 60.063 57.477 2.586 RESID 107 (E): CB 30.802 30.802 29.831 0.971 RESID 107 (E): H 8.578 8.578 8.976 -0.398 RESID 108 (K): N 117.642 117.642 121.141 -3.499 RESID 108 (K): HA 4.176 4.176 4.037 0.139 RESID 108 (K): C 178.580 178.580 177.862 0.718 RESID 108 (K): CA 58.487 58.487 58.897 -0.410 RESID 108 (K): CB 32.940 32.940 31.813 1.127 RESID 108 (K): H 8.682 8.682 8.231 0.451 RESID 109 (V): N 120.354 120.354 117.913 2.441 RESID 109 (V): HA 3.690 3.690 3.333 0.357 RESID 109 (V): C 177.630 177.630 176.797 0.833 RESID 109 (V): CA 65.015 65.015 65.018 -0.003 RESID 109 (V): CB 33.841 33.841 31.406 2.435 RESID 109 (V): H 7.819 7.819 7.722 0.097 RESID 110 (A): N 121.172 121.172 121.422 -0.250 RESID 110 (A): HA 3.670 3.670 4.036 -0.366 RESID 110 (A): C 178.890 178.890 179.362 -0.472 RESID 110 (A): CA 55.786 55.786 55.120 0.666 RESID 110 (A): CB 19.211 19.211 18.228 0.983 RESID 110 (A): H 7.781 7.781 7.966 -0.185 RESID 111 (E): N 114.497 114.497 118.565 -4.068 RESID 111 (E): HA 3.990 3.990 4.093 -0.103 RESID 111 (E): C 178.930 178.930 179.151 -0.221 RESID 111 (E): CA 59.050 59.050 58.685 0.365 RESID 111 (E): CB 28.326 28.326 29.275 -0.949 RESID 111 (E): H 7.502 7.502 7.737 -0.235 RESID 112 (Q): N 117.169 117.169 118.785 -1.616 RESID 112 (Q): HA 4.120 4.120 3.965 0.155 RESID 112 (Q): CA 58.262 58.262 58.310 -0.048 RESID 112 (Q): CB 29.114 29.114 28.532 0.582 RESID 112 (Q): H 7.078 7.078 8.411 -1.333 RESID 113 (V): N 120.237 120.237 120.684 -0.447 RESID 113 (V): HA 3.460 3.460 3.663 -0.203 RESID 113 (V): C 177.560 177.560 177.905 -0.345 RESID 113 (V): CA 66.027 66.027 65.051 0.976 RESID 113 (V): CB 31.027 31.027 31.496 -0.469 RESID 113 (V): H 7.682 7.682 8.052 -0.370 RESID 114 (M): N 113.668 113.668 116.699 -3.031 RESID 114 (M): HA 4.560 4.560 4.196 0.364 RESID 114 (M): C 179.490 179.490 177.426 2.064 RESID 114 (M): CA 56.236 56.236 57.861 -1.625 RESID 114 (M): CB 31.140 31.140 32.320 -1.180 RESID 114 (M): H 7.597 7.597 7.714 -0.117 RESID 115 (K): N 119.095 119.095 116.047 3.048 RESID 115 (K): HA 4.460 4.460 4.247 0.213 RESID 115 (K): C 176.750 176.750 177.794 -1.044 RESID 115 (K): CA 60.063 60.063 56.695 3.368 RESID 115 (K): CB 33.841 33.841 32.693 1.148 RESID 115 (K): H 7.271 7.271 7.877 -0.606 RESID 116 (A): N 119.801 119.801 120.365 -0.564 RESID 116 (A): HA 4.230 4.230 4.319 -0.089 RESID 116 (A): C 177.698 177.698 177.423 0.275 RESID 116 (A): CA 52.748 52.748 52.875 -0.127 RESID 116 (A): CB 17.635 17.635 19.576 -1.941 RESID 116 (A): H 7.943 7.943 7.615 0.328 RESID 117 (D): N 116.229 116.229 120.603 -4.374 RESID 117 (D): HA 4.632 4.632 4.578 0.054 RESID 117 (D): C 175.970 175.970 176.577 -0.607 RESID 117 (D): CA 53.535 53.535 54.535 -1.000 RESID 117 (D): CB 38.793 38.793 39.731 -0.938 RESID 117 (D): H 7.102 7.102 7.673 -0.571 RESID 118 (A): N 132.601 132.601 128.429 4.172 RESID 118 (A): HA 4.300 4.300 4.160 0.140 RESID 118 (A): C 178.650 178.650 177.802 0.848 RESID 118 (A): CA 54.661 54.661 54.477 0.184 RESID 118 (A): CB 19.661 19.661 19.203 0.458 RESID 118 (A): H 7.869 7.869 8.212 -0.343 RESID 119 (N): N 111.655 111.655 113.337 -1.682 RESID 119 (N): HA 4.820 4.820 4.709 0.111 RESID 119 (N): C 176.680 176.680 176.282 0.398 RESID 119 (N): CA 51.622 51.622 52.002 -0.380 RESID 119 (N): CB 37.365 37.365 37.541 -0.175 RESID 119 (N): H 7.840 7.840 7.835 0.005 RESID 120 (G): N 109.069 109.069 108.289 0.780 RESID 120 (G): C 174.920 174.920 175.331 -0.411 RESID 120 (G): CA 47.346 47.346 46.823 0.523 RESID 120 (G): H 7.453 7.453 7.579 -0.126 RESID 121 (D): N 118.335 118.335 118.603 -0.268 RESID 121 (D): HA 4.460 4.460 4.526 -0.066 RESID 121 (D): C 176.890 176.890 177.117 -0.227 RESID 121 (D): CA 53.423 53.423 53.846 -0.423 RESID 121 (D): CB 40.256 40.256 40.500 -0.244 RESID 121 (D): H 7.834 7.834 8.409 -0.575 RESID 122 (G): N 111.496 111.496 106.191 5.305 RESID 122 (G): C 173.120 173.120 172.742 0.378 RESID 122 (G): CA 45.095 45.095 45.202 -0.107 RESID 122 (G): H 9.910 9.910 7.942 1.968 RESID 123 (Y): N 125.275 125.275 117.360 7.915 RESID 123 (Y): HA 5.420 5.420 5.582 -0.162 RESID 123 (Y): C 175.150 175.150 175.139 0.011 RESID 123 (Y): CA 54.886 54.886 56.108 -1.222 RESID 123 (Y): CB 41.606 41.606 42.373 -0.767 RESID 123 (Y): H 7.739 7.739 7.891 -0.152 RESID 124 (I): N 125.275 125.275 116.869 8.406 RESID 124 (I): HA 5.280 5.280 4.958 0.322 RESID 124 (I): C 178.460 178.460 174.888 3.572 RESID 124 (I): CA 58.937 58.937 59.968 -1.031 RESID 124 (I): CB 37.217 37.217 41.239 -4.021 RESID 124 (I): H 9.549 9.549 9.169 0.379 RESID 125 (T): N 118.691 118.691 121.399 -2.708 RESID 125 (T): HA 4.880 4.880 5.262 -0.382 RESID 125 (T): C 175.360 175.360 176.062 -0.702 RESID 125 (T): CA 61.076 61.076 60.054 1.022 RESID 125 (T): CB 71.092 71.092 70.690 0.402 RESID 125 (T): H 8.799 8.799 8.577 0.222 RESID 126 (L): N 124.169 124.169 121.982 2.187 RESID 126 (L): HA 3.330 3.330 3.279 0.051 RESID 126 (L): C 177.890 177.890 178.648 -0.758 RESID 126 (L): CA 58.825 58.825 58.541 0.284 RESID 126 (L): CB 40.368 40.368 41.487 -1.119 RESID 126 (L): H 8.823 8.823 8.471 0.352 RESID 127 (E): N 115.092 115.092 118.185 -3.093 RESID 127 (E): HA 3.880 3.880 3.846 0.034 RESID 127 (E): C 180.020 180.020 179.080 0.940 RESID 127 (E): CA 60.625 60.625 59.492 1.133 RESID 127 (E): CB 29.227 29.227 28.521 0.706 RESID 127 (E): H 8.405 8.405 8.434 -0.029 RESID 128 (E): N 117.664 117.664 118.990 -1.326 RESID 128 (E): HA 4.130 4.130 3.594 0.536 RESID 128 (E): C 179.790 179.790 178.484 1.306 RESID 128 (E): CA 58.712 58.712 58.635 0.077 RESID 128 (E): CB 29.789 29.789 29.185 0.604 RESID 128 (E): H 7.327 7.327 7.558 -0.231 RESID 129 (F): N 122.042 122.042 118.710 3.332 RESID 129 (F): HA 4.320 4.320 4.211 0.109 RESID 129 (F): C 176.690 176.690 177.989 -1.299 RESID 129 (F): CA 61.638 61.638 61.268 0.370 RESID 129 (F): CB 40.256 40.256 38.860 1.396 RESID 129 (F): H 8.735 8.735 7.546 1.189 RESID 130 (L): N 113.133 113.133 117.090 -3.957 RESID 130 (L): HA 4.490 4.490 4.175 0.315 RESID 130 (L): C 177.860 177.860 177.517 0.343 RESID 130 (L): CA 57.024 57.024 56.860 0.164 RESID 130 (L): CB 41.156 41.156 41.956 -0.800 RESID 130 (L): H 8.119 8.119 7.708 0.411 RESID 131 (E): N 116.192 116.192 117.582 -1.390 RESID 131 (E): HA 4.430 4.430 4.081 0.349 RESID 131 (E): C 176.500 176.500 176.931 -0.431 RESID 131 (E): CA 55.786 55.786 57.752 -1.966 RESID 131 (E): CB 29.002 29.002 30.018 -1.016 RESID 131 (E): H 7.227 7.227 7.297 -0.070 RESID 132 (F): N 122.921 122.921 120.215 2.706 RESID 132 (F): HA 4.470 4.470 4.761 -0.291 RESID 132 (F): C 173.890 173.890 174.258 -0.368 RESID 132 (F): CA 57.924 57.924 55.356 2.568 RESID 132 (F): CB 39.918 39.918 37.547 2.372 RESID 132 (F): H 7.755 7.755 7.121 0.634 RESID 133 (S): N 119.771 119.771 117.391 2.380 RESID 133 (S): HA 4.140 4.140 4.691 -0.551 RESID 133 (S): C 171.930 171.930 173.159 -1.229 RESID 133 (S): CA 56.687 56.687 58.585 -1.898 RESID 133 (S): CB 64.339 64.339 64.558 -0.219 RESID 133 (S): H 6.882 6.882 8.339 -1.457 N HA C CA CB H RESID 69 (D): -0.966 0.087 -0.365 -0.900 0.754 0.003 RESID 70 (L): 1.133 0.001 -0.881 1.440 -1.342 0.573 RESID 71 (S): -2.650 -0.184 0.514 0.945 -0.002 0.456 RESID 72 (D): -1.123 0.104 1.133 -0.880 -1.488 -1.286 RESID 73 (D): 6.922 0.304 0.829 1.393 0.583 -0.003 RESID 74 (K): -1.027 0.415 -0.305 -1.719 2.805 0.613 RESID 75 (I): -1.603 0.442 -1.604 -2.636 1.347 -0.508 RESID 76 (G): 1.179 ----- -1.148 0.799 ----- 0.535 RESID 77 (L): -2.515 0.191 -0.110 0.237 0.736 0.219 RESID 78 (K): -1.138 0.060 0.245 -0.074 0.496 -0.106 RESID 79 (V): -1.481 0.059 -2.772 -0.200 1.683 0.085 RESID 80 (L): 0.083 0.066 -1.423 1.997 0.382 0.199 RESID 81 (F): -2.174 0.272 -0.130 2.175 0.715 -0.038 RESID 82 (K): -3.720 0.165 -0.197 -1.020 -0.760 -0.812 RESID 83 (L): -3.243 0.090 1.201 -0.530 -1.008 -0.723 RESID 84 (M): 3.285 -0.637 0.388 -0.037 1.876 -0.556 RESID 85 (D): -3.862 -0.289 1.191 -0.754 -0.704 -0.473 RESID 86 (V): 1.959 0.009 0.920 0.515 0.783 0.005 RESID 87 (D): -1.824 0.068 0.253 -0.440 -0.023 -0.199 RESID 88 (G): -0.566 ----- -0.084 0.966 ----- -0.475 RESID 89 (D): 1.297 -0.091 0.383 -1.682 -1.171 0.232 RESID 90 (G): 5.365 ----- 0.838 1.735 ----- 1.721 RESID 91 (K): 0.840 -0.883 -0.948 -0.265 6.331 0.317 RESID 92 (L): -0.686 0.643 0.219 -0.203 -0.611 0.137 RESID 93 (T): -4.727 -0.113 -0.645 4.753 1.447 0.355 RESID 94 (K): -2.980 0.597 -4.343 -1.267 9.912 1.162 RESID 95 (E): 2.816 0.187 0.684 0.633 0.479 -0.081 RESID 96 (E): 0.798 0.002 1.408 0.964 0.832 0.401 RESID 97 (V): 0.869 -0.010 0.093 0.496 1.103 -0.350 RESID 98 (T): -2.574 0.250 0.481 -0.255 0.139 0.853 RESID 99 (S): -2.697 -0.143 -0.030 -0.471 0.107 0.170 RESID 100 (F): 0.276 -0.131 -1.668 4.610 0.647 -1.539 RESID 101 (F): -3.843 -0.218 0.423 6.282 -0.801 -0.937 RESID 102 (K): -0.228 0.051 1.198 0.481 0.381 0.218 RESID 103 (K): 1.998 -0.112 -0.541 0.395 -1.199 -0.145 RESID 104 (H): -0.209 0.160 -0.408 0.717 1.104 -1.392 RESID 105 (G): 1.398 ----- 0.765 1.649 ----- -0.427 RESID 106 (I): -4.963 0.611 0.788 -1.378 -0.467 0.353 RESID 107 (E): -5.928 -0.367 -0.003 2.586 0.971 -0.398 RESID 108 (K): -3.499 0.139 0.718 -0.410 1.127 0.451 RESID 109 (V): 2.441 0.357 0.833 -0.003 2.435 0.097 RESID 110 (A): -0.250 -0.366 -0.472 0.666 0.983 -0.185 RESID 111 (E): -4.068 -0.103 -0.221 0.365 -0.949 -0.235 RESID 112 (Q): -1.616 0.155 ----- -0.048 0.582 -1.333 RESID 113 (V): -0.447 -0.203 -0.345 0.976 -0.469 -0.370 RESID 114 (M): -3.031 0.364 2.064 -1.625 -1.180 -0.117 RESID 115 (K): 3.048 0.213 -1.044 3.368 1.148 -0.606 RESID 116 (A): -0.564 -0.089 0.275 -0.127 -1.941 0.328 RESID 117 (D): -4.374 0.054 -0.607 -1.000 -0.938 -0.571 RESID 118 (A): 4.172 0.140 0.848 0.184 0.458 -0.343 RESID 119 (N): -1.682 0.111 0.398 -0.380 -0.175 0.005 RESID 120 (G): 0.780 ----- -0.411 0.523 ----- -0.126 RESID 121 (D): -0.268 -0.066 -0.227 -0.423 -0.244 -0.575 RESID 122 (G): 5.305 ----- 0.378 -0.107 ----- 1.968 RESID 123 (Y): 7.915 -0.162 0.011 -1.222 -0.767 -0.152 RESID 124 (I): 8.406 0.322 3.572 -1.031 -4.021 0.379 RESID 125 (T): -2.708 -0.382 -0.702 1.022 0.402 0.222 RESID 126 (L): 2.187 0.051 -0.758 0.284 -1.119 0.352 RESID 127 (E): -3.093 0.034 0.940 1.133 0.706 -0.029 RESID 128 (E): -1.326 0.536 1.306 0.077 0.604 -0.231 RESID 129 (F): 3.332 0.109 -1.299 0.370 1.396 1.189 RESID 130 (L): -3.957 0.315 0.343 0.164 -0.800 0.411 RESID 131 (E): -1.390 0.349 -0.431 -1.966 -1.016 -0.070 RESID 132 (F): 2.706 -0.291 -0.368 2.568 2.372 0.634 RESID 133 (S): 2.380 -0.551 -1.229 -1.898 -0.219 -1.457 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 66 Average Difference: 0.313 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 69 Average Difference: -0.090 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 64 Average Difference: 0.001 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.611 ppm Count: 66 Average Difference: -0.328 +/- 1.590 ppm DATA CS_STAT_INFO CB RMS: 1.918 ppm Count: 60 Average Difference: -0.421 +/- 1.887 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 66 Average Difference: 0.041 +/- 0.663 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.426 -4.588 RESID 68 (Q): HA 4.410 4.410 4.396 0.014 RESID 68 (Q): CA 54.661 54.661 55.544 -0.883 RESID 68 (Q): CB 29.902 29.902 29.044 0.858 RESID 68 (Q): H 7.541 7.541 8.029 -0.488 RESID 69 (D): N 122.499 122.499 123.185 -0.686 RESID 69 (D): HA 4.720 4.720 4.569 0.151 RESID 69 (D): C 176.940 176.940 177.333 -0.393 RESID 69 (D): CA 53.310 53.310 54.233 -0.923 RESID 69 (D): CB 42.394 42.394 41.705 0.689 RESID 69 (D): H 8.592 8.592 8.527 0.065 RESID 70 (L): N 125.492 125.492 123.256 2.236 RESID 70 (L): HA 4.182 4.182 4.205 -0.023 RESID 70 (L): C 176.300 176.300 177.100 -0.800 RESID 70 (L): CA 57.024 57.024 55.300 1.724 RESID 70 (L): CB 41.719 41.719 42.861 -1.142 RESID 70 (L): H 8.773 8.773 8.199 0.574 RESID 71 (S): N 112.915 112.915 114.965 -2.050 RESID 71 (S): HA 4.360 4.360 4.480 -0.120 RESID 71 (S): C 174.400 174.400 174.353 0.047 RESID 71 (S): CA 58.712 58.712 57.797 0.915 RESID 71 (S): CB 64.114 64.114 63.987 0.127 RESID 71 (S): H 8.622 8.622 8.105 0.517 RESID 72 (D): N 124.071 124.071 126.436 -2.365 RESID 72 (D): HA 4.520 4.520 4.403 0.117 RESID 72 (D): C 178.350 178.350 176.995 1.355 RESID 72 (D): CA 54.436 54.436 55.749 -1.313 RESID 72 (D): CB 40.368 40.368 41.929 -1.561 RESID 72 (D): H 7.336 7.336 8.638 -1.302 RESID 73 (D): N 128.287 128.287 121.043 7.244 RESID 73 (D): HA 4.620 4.620 4.273 0.347 RESID 73 (D): C 178.210 178.210 177.080 1.130 RESID 73 (D): CA 58.375 58.375 57.099 1.276 RESID 73 (D): CB 41.381 41.381 40.921 0.460 RESID 73 (D): H 8.795 8.795 8.726 0.069 RESID 74 (K): N 117.169 117.169 118.169 -1.000 RESID 74 (K): HA 4.740 4.740 4.290 0.450 RESID 74 (K): C 177.320 177.320 177.403 -0.083 RESID 74 (K): CA 54.998 54.998 56.849 -1.851 RESID 74 (K): CB 33.616 33.616 30.843 2.773 RESID 74 (K): H 8.728 8.728 8.104 0.624 RESID 75 (I): N 119.472 119.472 122.159 -2.687 RESID 75 (I): HA 4.120 4.120 3.737 0.383 RESID 75 (I): C 175.620 175.620 177.335 -1.715 RESID 75 (I): CA 62.088 62.088 64.519 -2.431 RESID 75 (I): CB 39.243 39.243 37.926 1.317 RESID 75 (I): H 8.196 8.196 8.741 -0.545 RESID 76 (G): N 108.770 108.770 107.875 0.895 RESID 76 (G): C 174.780 174.780 175.914 -1.134 RESID 76 (G): CA 48.246 48.246 47.468 0.778 RESID 76 (G): H 8.632 8.632 8.124 0.508 RESID 77 (L): N 120.431 120.431 123.189 -2.758 RESID 77 (L): HA 4.380 4.380 4.116 0.264 RESID 77 (L): C 179.100 179.100 178.738 0.362 RESID 77 (L): CA 58.262 58.262 57.655 0.607 RESID 77 (L): CB 42.732 42.732 41.936 0.796 RESID 77 (L): H 7.553 7.553 7.349 0.204 RESID 78 (K): N 118.942 118.942 119.600 -0.658 RESID 78 (K): HA 4.100 4.100 3.974 0.126 RESID 78 (K): C 179.440 179.440 179.205 0.235 RESID 78 (K): CA 59.950 59.950 60.139 -0.189 RESID 78 (K): CB 32.940 32.940 32.401 0.539 RESID 78 (K): H 7.986 7.986 8.012 -0.026 RESID 79 (V): N 118.826 118.826 120.367 -1.541 RESID 79 (V): HA 3.690 3.690 3.581 0.109 RESID 79 (V): C 175.280 175.280 177.957 -2.677 RESID 79 (V): CA 66.590 66.590 66.636 -0.046 RESID 79 (V): CB 33.503 33.503 31.765 1.738 RESID 79 (V): H 8.421 8.421 8.211 0.210 RESID 80 (L): N 119.941 119.941 120.063 -0.122 RESID 80 (L): HA 3.960 3.960 3.788 0.172 RESID 80 (L): C 177.680 177.680 178.654 -0.974 RESID 80 (L): CA 59.838 59.838 58.518 1.320 RESID 80 (L): CB 42.169 42.169 41.765 0.404 RESID 80 (L): H 8.285 8.285 8.062 0.223 RESID 81 (F): N 117.668 117.668 118.837 -1.169 RESID 81 (F): HA 4.120 4.120 3.478 0.642 RESID 81 (F): C 176.900 176.900 177.222 -0.322 RESID 81 (F): CA 63.777 63.777 61.215 2.562 RESID 81 (F): CB 39.243 39.243 38.347 0.896 RESID 81 (F): H 8.378 8.378 8.083 0.295 RESID 82 (K): N 115.480 115.480 119.531 -4.051 RESID 82 (K): HA 4.060 4.060 3.503 0.557 RESID 82 (K): C 179.290 179.290 179.275 0.015 RESID 82 (K): CA 57.924 57.924 59.168 -1.244 RESID 82 (K): CB 32.040 32.040 32.427 -0.387 RESID 82 (K): H 7.193 7.193 7.993 -0.800 RESID 83 (L): N 117.939 117.939 120.630 -2.691 RESID 83 (L): HA 4.080 4.080 3.925 0.155 RESID 83 (L): C 179.200 179.200 177.945 1.255 RESID 83 (L): CA 56.912 56.912 57.321 -0.409 RESID 83 (L): CB 41.268 41.268 42.172 -0.904 RESID 83 (L): H 7.820 7.820 8.347 -0.527 RESID 84 (M): N 115.860 115.860 111.974 3.886 RESID 84 (M): HA 3.650 3.650 4.179 -0.529 RESID 84 (M): C 177.300 177.300 176.395 0.905 RESID 84 (M): CA 56.011 56.011 56.911 -0.900 RESID 84 (M): CB 33.728 33.728 31.919 1.810 RESID 84 (M): H 7.235 7.235 7.522 -0.287 RESID 85 (D): N 119.176 119.176 121.430 -2.254 RESID 85 (D): HA 4.490 4.490 4.793 -0.303 RESID 85 (D): C 178.260 178.260 176.096 2.164 RESID 85 (D): CA 52.523 52.523 53.267 -0.745 RESID 85 (D): CB 38.342 38.342 40.056 -1.714 RESID 85 (D): H 7.355 7.355 7.690 -0.335 RESID 86 (V): N 122.922 122.922 120.938 1.984 RESID 86 (V): HA 3.800 3.800 3.749 0.051 RESID 86 (V): C 177.600 177.600 176.102 1.498 RESID 86 (V): CA 65.690 65.690 63.947 1.742 RESID 86 (V): CB 32.040 32.040 31.287 0.753 RESID 86 (V): H 7.643 7.643 7.837 -0.194 RESID 87 (D): N 115.678 115.678 116.702 -1.024 RESID 87 (D): HA 4.620 4.620 4.513 0.107 RESID 87 (D): C 177.810 177.810 177.616 0.194 RESID 87 (D): CA 52.973 52.973 53.307 -0.334 RESID 87 (D): CB 39.580 39.580 39.897 -0.317 RESID 87 (D): H 7.649 7.649 7.723 -0.074 RESID 88 (G): N 108.707 108.707 109.183 -0.476 RESID 88 (G): C 174.860 174.860 175.033 -0.173 RESID 88 (G): CA 47.458 47.458 46.499 0.959 RESID 88 (G): H 7.591 7.591 7.831 -0.240 RESID 89 (D): N 119.699 119.699 119.371 0.328 RESID 89 (D): HA 4.462 4.462 4.533 -0.071 RESID 89 (D): C 177.780 177.780 178.107 -0.327 RESID 89 (D): CA 51.847 51.847 53.618 -1.771 RESID 89 (D): CB 40.031 40.031 41.205 -1.173 RESID 89 (D): H 8.023 8.023 7.877 0.146 RESID 90 (G): N 113.310 113.310 107.562 5.748 RESID 90 (G): C 174.210 174.210 173.696 0.514 RESID 90 (G): CA 47.571 47.571 45.497 2.074 RESID 90 (G): H 10.547 10.547 8.914 1.633 RESID 91 (K): N 118.427 118.427 118.133 0.294 RESID 91 (K): HA 4.470 4.470 5.598 -1.128 RESID 91 (K): C 174.360 174.360 175.200 -0.840 RESID 91 (K): CA 54.661 54.661 54.899 -0.238 RESID 91 (K): CB 42.056 42.056 36.360 5.696 RESID 91 (K): H 7.900 7.900 7.708 0.192 RESID 92 (L): N 124.021 124.021 117.486 6.535 RESID 92 (L): HA 5.460 5.460 5.032 0.428 RESID 92 (L): C 177.570 177.570 176.175 1.395 RESID 92 (L): CA 53.198 53.198 53.759 -0.561 RESID 92 (L): CB 42.844 42.844 45.643 -2.799 RESID 92 (L): H 9.473 9.473 9.388 0.085 RESID 93 (T): N 113.350 113.350 115.456 -2.106 RESID 93 (T): HA 4.820 4.820 5.057 -0.237 RESID 93 (T): C 175.360 175.360 175.832 -0.472 RESID 93 (T): CA 66.703 66.703 60.051 6.652 RESID 93 (T): CB 71.767 71.767 70.577 1.190 RESID 93 (T): H 8.520 8.520 8.538 -0.018 RESID 94 (K): N 121.340 121.340 126.420 -5.080 RESID 94 (K): HA 4.350 4.350 3.821 0.529 RESID 94 (K): C 174.423 174.423 178.484 -4.061 RESID 94 (K): CA 59.838 59.838 61.009 -1.171 RESID 94 (K): CB 42.281 42.281 32.481 9.800 RESID 94 (K): H 9.155 9.155 8.441 0.714 RESID 95 (E): N 119.826 119.826 117.451 2.375 RESID 95 (E): HA 4.230 4.230 4.003 0.227 RESID 95 (E): C 179.560 179.560 178.739 0.821 RESID 95 (E): CA 60.400 60.400 59.596 0.804 RESID 95 (E): CB 29.452 29.452 29.251 0.201 RESID 95 (E): H 8.571 8.571 8.474 0.097 RESID 96 (E): N 121.545 121.545 119.966 1.579 RESID 96 (E): HA 4.080 4.080 3.806 0.274 RESID 96 (E): C 180.250 180.250 178.698 1.552 RESID 96 (E): CA 59.950 59.950 58.990 0.960 RESID 96 (E): CB 30.127 30.127 29.238 0.890 RESID 96 (E): H 7.881 7.881 7.818 0.063 RESID 97 (V): N 119.926 119.926 119.107 0.819 RESID 97 (V): HA 3.730 3.730 3.872 -0.142 RESID 97 (V): C 177.850 177.850 178.062 -0.212 RESID 97 (V): CA 66.928 66.928 66.472 0.457 RESID 97 (V): CB 33.053 33.053 31.966 1.087 RESID 97 (V): H 8.241 8.241 8.290 -0.049 RESID 98 (T): N 114.169 114.169 114.690 -0.521 RESID 98 (T): HA 4.330 4.330 4.177 0.153 RESID 98 (T): C 177.230 177.230 176.401 0.829 RESID 98 (T): CA 67.040 67.040 66.945 0.095 RESID 98 (T): CB 68.953 68.953 68.477 0.476 RESID 98 (T): H 8.784 8.784 7.852 0.932 RESID 99 (S): N 115.706 115.706 117.976 -2.270 RESID 99 (S): HA 4.250 4.250 4.313 -0.063 RESID 99 (S): C 176.860 176.860 176.615 0.245 RESID 99 (S): CA 61.413 61.413 61.303 0.110 RESID 99 (S): CB 63.101 63.101 62.646 0.455 RESID 99 (S): H 8.294 8.294 7.363 0.931 RESID 100 (F): N 122.105 122.105 119.860 2.245 RESID 100 (F): HA 4.120 4.120 4.396 -0.276 RESID 100 (F): C 176.640 176.640 178.920 -2.280 RESID 100 (F): CA 64.902 64.902 58.973 5.929 RESID 100 (F): CB 39.243 39.243 38.145 1.098 RESID 100 (F): H 7.377 7.377 7.955 -0.578 RESID 101 (F): N 114.654 114.654 118.700 -4.046 RESID 101 (F): HA 4.170 4.170 4.440 -0.270 RESID 101 (F): C 178.390 178.390 177.815 0.575 RESID 101 (F): CA 67.716 67.716 61.289 6.427 RESID 101 (F): CB 38.342 38.342 38.847 -0.505 RESID 101 (F): H 7.755 7.755 8.449 -0.694 RESID 102 (K): N 120.231 120.231 120.292 -0.061 RESID 102 (K): HA 4.154 4.154 4.105 0.049 RESID 102 (K): C 180.360 180.360 178.357 2.003 RESID 102 (K): CA 60.063 60.063 59.097 0.966 RESID 102 (K): CB 32.265 32.265 31.925 0.340 RESID 102 (K): H 8.570 8.570 8.093 0.477 RESID 103 (K): N 121.298 121.298 117.199 4.099 RESID 103 (K): HA 3.980 3.980 4.101 -0.121 RESID 103 (K): C 177.621 177.621 178.467 -0.846 RESID 103 (K): CA 59.050 59.050 58.343 0.707 RESID 103 (K): CB 31.140 31.140 32.151 -1.011 RESID 103 (K): H 7.551 7.551 7.570 -0.019 RESID 104 (H): N 114.009 114.009 115.288 -1.279 RESID 104 (H): HA 4.670 4.670 4.686 -0.016 RESID 104 (H): C 175.069 175.069 176.036 -0.967 RESID 104 (H): CA 56.687 56.687 56.882 -0.195 RESID 104 (H): CB 31.703 31.703 30.930 0.773 RESID 104 (H): H 6.585 6.585 8.159 -1.574 RESID 105 (G): N 108.817 108.817 107.521 1.296 RESID 105 (G): C 174.800 174.800 174.439 0.361 RESID 105 (G): CA 47.008 47.008 45.439 1.569 RESID 105 (G): H 7.737 7.737 7.692 0.045 RESID 106 (I): N 116.797 116.797 122.377 -5.580 RESID 106 (I): HA 4.830 4.830 4.026 0.804 RESID 106 (I): C 176.270 176.270 175.886 0.384 RESID 106 (I): CA 59.388 59.388 62.190 -2.802 RESID 106 (I): CB 38.455 38.455 38.359 0.096 RESID 106 (I): H 7.939 7.939 7.733 0.206 RESID 107 (E): N 123.176 123.176 125.826 -2.650 RESID 107 (E): HA 3.970 3.970 4.370 -0.400 RESID 107 (E): C 178.350 178.350 178.059 0.291 RESID 107 (E): CA 60.063 60.063 57.450 2.613 RESID 107 (E): CB 30.802 30.802 29.570 1.232 RESID 107 (E): H 8.578 8.578 8.744 -0.166 RESID 108 (K): N 117.642 117.642 120.480 -2.838 RESID 108 (K): HA 4.176 4.176 4.044 0.132 RESID 108 (K): C 178.580 178.580 178.032 0.548 RESID 108 (K): CA 58.487 58.487 58.672 -0.185 RESID 108 (K): CB 32.940 32.940 31.419 1.522 RESID 108 (K): H 8.682 8.682 8.407 0.275 RESID 109 (V): N 120.354 120.354 118.595 1.759 RESID 109 (V): HA 3.690 3.690 3.393 0.297 RESID 109 (V): C 177.630 177.630 176.930 0.700 RESID 109 (V): CA 65.015 65.015 64.721 0.294 RESID 109 (V): CB 33.841 33.841 31.020 2.821 RESID 109 (V): H 7.819 7.819 7.672 0.147 RESID 110 (A): N 121.172 121.172 121.523 -0.351 RESID 110 (A): HA 3.670 3.670 3.929 -0.259 RESID 110 (A): C 178.890 178.890 179.371 -0.481 RESID 110 (A): CA 55.786 55.786 55.388 0.398 RESID 110 (A): CB 19.211 19.211 18.191 1.020 RESID 110 (A): H 7.781 7.781 7.933 -0.152 RESID 111 (E): N 114.497 114.497 118.434 -3.937 RESID 111 (E): HA 3.990 3.990 4.051 -0.061 RESID 111 (E): C 178.930 178.930 179.121 -0.191 RESID 111 (E): CA 59.050 59.050 58.782 0.268 RESID 111 (E): CB 28.326 28.326 29.329 -1.003 RESID 111 (E): H 7.502 7.502 7.722 -0.220 RESID 112 (Q): N 117.169 117.169 118.804 -1.635 RESID 112 (Q): HA 4.120 4.120 3.953 0.167 RESID 112 (Q): CA 58.262 58.262 58.330 -0.068 RESID 112 (Q): CB 29.114 29.114 28.520 0.594 RESID 112 (Q): H 7.078 7.078 7.979 -0.901 RESID 113 (V): N 120.237 120.237 120.353 -0.116 RESID 113 (V): HA 3.460 3.460 3.498 -0.038 RESID 113 (V): C 177.560 177.560 177.601 -0.041 RESID 113 (V): CA 66.027 66.027 64.825 1.202 RESID 113 (V): CB 31.027 31.027 31.248 -0.221 RESID 113 (V): H 7.682 7.682 8.107 -0.425 RESID 114 (M): N 113.668 113.668 116.840 -3.172 RESID 114 (M): HA 4.560 4.560 4.157 0.403 RESID 114 (M): C 179.490 179.490 177.344 2.146 RESID 114 (M): CA 56.236 56.236 57.961 -1.725 RESID 114 (M): CB 31.140 31.140 32.457 -1.317 RESID 114 (M): H 7.597 7.597 7.676 -0.079 RESID 115 (K): N 119.095 119.095 115.808 3.287 RESID 115 (K): HA 4.460 4.460 4.209 0.251 RESID 115 (K): C 176.750 176.750 177.770 -1.020 RESID 115 (K): CA 60.063 60.063 56.632 3.431 RESID 115 (K): CB 33.841 33.841 32.623 1.218 RESID 115 (K): H 7.271 7.271 7.873 -0.602 RESID 116 (A): N 119.801 119.801 120.153 -0.352 RESID 116 (A): HA 4.230 4.230 4.221 0.009 RESID 116 (A): C 177.698 177.698 177.387 0.311 RESID 116 (A): CA 52.748 52.748 52.914 -0.166 RESID 116 (A): CB 17.635 17.635 19.354 -1.719 RESID 116 (A): H 7.943 7.943 7.537 0.406 RESID 117 (D): N 116.229 116.229 120.757 -4.528 RESID 117 (D): HA 4.632 4.632 4.763 -0.131 RESID 117 (D): C 175.970 175.970 176.207 -0.237 RESID 117 (D): CA 53.535 53.535 53.740 -0.206 RESID 117 (D): CB 38.793 38.793 39.500 -0.707 RESID 117 (D): H 7.102 7.102 7.571 -0.469 RESID 118 (A): N 132.601 132.601 127.922 4.679 RESID 118 (A): HA 4.300 4.300 4.154 0.146 RESID 118 (A): C 178.650 178.650 177.750 0.900 RESID 118 (A): CA 54.661 54.661 54.453 0.208 RESID 118 (A): CB 19.661 19.661 19.117 0.544 RESID 118 (A): H 7.869 7.869 7.916 -0.047 RESID 119 (N): N 111.655 111.655 114.681 -3.026 RESID 119 (N): HA 4.820 4.820 4.660 0.160 RESID 119 (N): C 176.680 176.680 176.461 0.219 RESID 119 (N): CA 51.622 51.622 52.079 -0.457 RESID 119 (N): CB 37.365 37.365 37.389 -0.024 RESID 119 (N): H 7.840 7.840 7.871 -0.031 RESID 120 (G): N 109.069 109.069 108.523 0.546 RESID 120 (G): C 174.920 174.920 174.994 -0.074 RESID 120 (G): CA 47.346 47.346 46.400 0.946 RESID 120 (G): H 7.453 7.453 7.703 -0.250 RESID 121 (D): N 118.335 118.335 118.299 0.036 RESID 121 (D): HA 4.460 4.460 4.424 0.036 RESID 121 (D): C 176.890 176.890 176.925 -0.035 RESID 121 (D): CA 53.423 53.423 54.264 -0.841 RESID 121 (D): CB 40.256 40.256 40.849 -0.593 RESID 121 (D): H 7.834 7.834 7.854 -0.020 RESID 122 (G): N 111.496 111.496 106.478 5.018 RESID 122 (G): C 173.120 173.120 172.879 0.241 RESID 122 (G): CA 45.095 45.095 45.344 -0.249 RESID 122 (G): H 9.910 9.910 8.561 1.349 RESID 123 (Y): N 125.275 125.275 116.885 8.390 RESID 123 (Y): HA 5.420 5.420 5.577 -0.157 RESID 123 (Y): C 175.150 175.150 174.897 0.253 RESID 123 (Y): CA 54.886 54.886 56.061 -1.175 RESID 123 (Y): CB 41.606 41.606 42.078 -0.472 RESID 123 (Y): H 7.739 7.739 7.629 0.110 RESID 124 (I): N 125.275 125.275 118.584 6.691 RESID 124 (I): HA 5.280 5.280 5.032 0.248 RESID 124 (I): C 178.460 178.460 174.884 3.576 RESID 124 (I): CA 58.937 58.937 59.501 -0.564 RESID 124 (I): CB 37.217 37.217 41.470 -4.253 RESID 124 (I): H 9.549 9.549 9.238 0.311 RESID 125 (T): N 118.691 118.691 121.558 -2.867 RESID 125 (T): HA 4.880 4.880 5.190 -0.310 RESID 125 (T): C 175.360 175.360 176.086 -0.726 RESID 125 (T): CA 61.076 61.076 60.405 0.671 RESID 125 (T): CB 71.092 71.092 70.857 0.235 RESID 125 (T): H 8.799 8.799 8.162 0.637 RESID 126 (L): N 124.169 124.169 121.673 2.496 RESID 126 (L): HA 3.330 3.330 3.329 0.001 RESID 126 (L): C 177.890 177.890 178.793 -0.903 RESID 126 (L): CA 58.825 58.825 59.084 -0.259 RESID 126 (L): CB 40.368 40.368 41.306 -0.938 RESID 126 (L): H 8.823 8.823 8.417 0.406 RESID 127 (E): N 115.092 115.092 118.872 -3.780 RESID 127 (E): HA 3.880 3.880 3.872 0.008 RESID 127 (E): C 180.020 180.020 178.734 1.286 RESID 127 (E): CA 60.625 60.625 59.229 1.396 RESID 127 (E): CB 29.227 29.227 28.673 0.554 RESID 127 (E): H 8.405 8.405 8.275 0.130 RESID 128 (E): N 117.664 117.664 118.854 -1.190 RESID 128 (E): HA 4.130 4.130 3.585 0.545 RESID 128 (E): C 179.790 179.790 178.460 1.330 RESID 128 (E): CA 58.712 58.712 58.630 0.082 RESID 128 (E): CB 29.789 29.789 29.230 0.559 RESID 128 (E): H 7.327 7.327 8.066 -0.739 RESID 129 (F): N 122.042 122.042 119.329 2.713 RESID 129 (F): HA 4.320 4.320 4.150 0.170 RESID 129 (F): C 176.690 176.690 177.813 -1.123 RESID 129 (F): CA 61.638 61.638 61.231 0.407 RESID 129 (F): CB 40.256 40.256 39.052 1.204 RESID 129 (F): H 8.735 8.735 8.046 0.688 RESID 130 (L): N 113.133 113.133 117.313 -4.180 RESID 130 (L): HA 4.490 4.490 4.161 0.329 RESID 130 (L): C 177.860 177.860 177.464 0.396 RESID 130 (L): CA 57.024 57.024 56.971 0.053 RESID 130 (L): CB 41.156 41.156 41.855 -0.699 RESID 130 (L): H 8.119 8.119 7.777 0.342 RESID 131 (E): N 116.192 116.192 117.583 -1.391 RESID 131 (E): HA 4.430 4.430 4.084 0.346 RESID 131 (E): C 176.500 176.500 177.020 -0.520 RESID 131 (E): CA 55.786 55.786 57.785 -1.999 RESID 131 (E): CB 29.002 29.002 29.991 -0.989 RESID 131 (E): H 7.227 7.227 7.274 -0.047 RESID 132 (F): N 122.921 122.921 118.885 4.036 RESID 132 (F): HA 4.470 4.470 4.675 -0.205 RESID 132 (F): C 173.890 173.890 174.521 -0.631 RESID 132 (F): CA 57.924 57.924 55.955 1.969 RESID 132 (F): CB 39.918 39.918 36.932 2.986 RESID 132 (F): H 7.755 7.755 7.086 0.669 RESID 133 (S): N 119.771 119.771 117.736 2.035 RESID 133 (S): HA 4.140 4.140 4.685 -0.545 RESID 133 (S): C 171.930 171.930 173.090 -1.160 RESID 133 (S): CA 56.687 56.687 58.537 -1.850 RESID 133 (S): CB 64.339 64.339 64.023 0.316 RESID 133 (S): H 6.882 6.882 8.323 -1.441 N HA C CA CB H RESID 69 (D): -0.686 0.151 -0.393 -0.923 0.689 0.065 RESID 70 (L): 2.236 -0.023 -0.800 1.724 -1.142 0.574 RESID 71 (S): -2.050 -0.120 0.047 0.915 0.127 0.517 RESID 72 (D): -2.365 0.117 1.355 -1.313 -1.561 -1.302 RESID 73 (D): 7.244 0.347 1.130 1.276 0.460 0.069 RESID 74 (K): -1.000 0.450 -0.083 -1.851 2.773 0.624 RESID 75 (I): -2.687 0.383 -1.715 -2.431 1.317 -0.545 RESID 76 (G): 0.895 ----- -1.134 0.778 ----- 0.508 RESID 77 (L): -2.758 0.264 0.362 0.607 0.796 0.204 RESID 78 (K): -0.658 0.126 0.235 -0.189 0.539 -0.026 RESID 79 (V): -1.541 0.109 -2.677 -0.046 1.738 0.210 RESID 80 (L): -0.122 0.172 -0.974 1.320 0.404 0.223 RESID 81 (F): -1.169 0.642 -0.322 2.562 0.896 0.295 RESID 82 (K): -4.051 0.557 0.015 -1.244 -0.387 -0.800 RESID 83 (L): -2.691 0.155 1.255 -0.409 -0.904 -0.527 RESID 84 (M): 3.886 -0.529 0.905 -0.900 1.810 -0.287 RESID 85 (D): -2.254 -0.303 2.164 -0.745 -1.714 -0.335 RESID 86 (V): 1.984 0.051 1.498 1.742 0.753 -0.194 RESID 87 (D): -1.024 0.107 0.194 -0.334 -0.317 -0.074 RESID 88 (G): -0.476 ----- -0.173 0.959 ----- -0.240 RESID 89 (D): 0.328 -0.071 -0.327 -1.771 -1.173 0.146 RESID 90 (G): 5.748 ----- 0.514 2.074 ----- 1.633 RESID 91 (K): 0.294 -1.128 -0.840 -0.238 5.696 0.192 RESID 92 (L): 6.535 0.428 1.395 -0.561 -2.799 0.085 RESID 93 (T): -2.106 -0.237 -0.472 6.652 1.190 -0.018 RESID 94 (K): -5.080 0.529 -4.061 -1.171 9.800 0.714 RESID 95 (E): 2.375 0.227 0.821 0.804 0.201 0.097 RESID 96 (E): 1.579 0.274 1.552 0.960 0.890 0.063 RESID 97 (V): 0.819 -0.142 -0.212 0.457 1.087 -0.049 RESID 98 (T): -0.521 0.153 0.829 0.095 0.476 0.932 RESID 99 (S): -2.270 -0.063 0.245 0.110 0.455 0.931 RESID 100 (F): 2.245 -0.276 -2.280 5.929 1.098 -0.578 RESID 101 (F): -4.046 -0.270 0.575 6.427 -0.505 -0.694 RESID 102 (K): -0.061 0.049 2.003 0.966 0.340 0.477 RESID 103 (K): 4.099 -0.121 -0.846 0.707 -1.011 -0.019 RESID 104 (H): -1.279 -0.016 -0.967 -0.195 0.773 -1.574 RESID 105 (G): 1.296 ----- 0.361 1.569 ----- 0.045 RESID 106 (I): -5.580 0.804 0.384 -2.802 0.096 0.206 RESID 107 (E): -2.650 -0.400 0.291 2.613 1.232 -0.166 RESID 108 (K): -2.838 0.132 0.548 -0.185 1.522 0.275 RESID 109 (V): 1.759 0.297 0.700 0.294 2.821 0.147 RESID 110 (A): -0.351 -0.259 -0.481 0.398 1.020 -0.152 RESID 111 (E): -3.937 -0.061 -0.191 0.268 -1.003 -0.220 RESID 112 (Q): -1.635 0.167 ----- -0.068 0.594 -0.901 RESID 113 (V): -0.116 -0.038 -0.041 1.202 -0.221 -0.425 RESID 114 (M): -3.172 0.403 2.146 -1.725 -1.317 -0.079 RESID 115 (K): 3.287 0.251 -1.020 3.431 1.218 -0.602 RESID 116 (A): -0.352 0.009 0.311 -0.166 -1.719 0.406 RESID 117 (D): -4.528 -0.131 -0.237 -0.206 -0.707 -0.469 RESID 118 (A): 4.679 0.146 0.900 0.208 0.544 -0.047 RESID 119 (N): -3.026 0.160 0.219 -0.457 -0.024 -0.031 RESID 120 (G): 0.546 ----- -0.074 0.946 ----- -0.250 RESID 121 (D): 0.036 0.036 -0.035 -0.841 -0.593 -0.020 RESID 122 (G): 5.018 ----- 0.241 -0.249 ----- 1.349 RESID 123 (Y): 8.390 -0.157 0.253 -1.175 -0.472 0.110 RESID 124 (I): 6.691 0.248 3.576 -0.564 -4.253 0.311 RESID 125 (T): -2.867 -0.310 -0.726 0.671 0.235 0.637 RESID 126 (L): 2.496 0.001 -0.903 -0.259 -0.938 0.406 RESID 127 (E): -3.780 0.008 1.286 1.396 0.554 0.130 RESID 128 (E): -1.190 0.545 1.330 0.082 0.559 -0.739 RESID 129 (F): 2.713 0.170 -1.123 0.407 1.204 0.688 RESID 130 (L): -4.180 0.329 0.396 0.053 -0.699 0.342 RESID 131 (E): -1.391 0.346 -0.520 -1.999 -0.989 -0.047 RESID 132 (F): 4.036 -0.205 -0.631 1.969 2.986 0.669 RESID 133 (S): 2.035 -0.545 -1.160 -1.850 0.316 -1.441 DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 66 Average Difference: 0.058 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 69 Average Difference: -0.107 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 64 Average Difference: -0.072 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.822 ppm Count: 66 Average Difference: -0.376 +/- 1.796 ppm DATA CS_STAT_INFO CB RMS: 1.939 ppm Count: 60 Average Difference: -0.427 +/- 1.907 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 66 Average Difference: -0.014 +/- 0.577 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.414 -4.576 RESID 68 (Q): HA 4.410 4.410 4.401 0.009 RESID 68 (Q): CA 54.661 54.661 55.543 -0.882 RESID 68 (Q): CB 29.902 29.902 29.068 0.834 RESID 68 (Q): H 7.541 7.541 8.026 -0.485 RESID 69 (D): N 122.499 122.499 123.246 -0.747 RESID 69 (D): HA 4.720 4.720 4.587 0.133 RESID 69 (D): C 176.940 176.940 177.431 -0.491 RESID 69 (D): CA 53.310 53.310 54.120 -0.810 RESID 69 (D): CB 42.394 42.394 41.735 0.659 RESID 69 (D): H 8.592 8.592 8.551 0.041 RESID 70 (L): N 125.492 125.492 123.230 2.262 RESID 70 (L): HA 4.182 4.182 4.165 0.017 RESID 70 (L): C 176.300 176.300 177.261 -0.961 RESID 70 (L): CA 57.024 57.024 55.465 1.559 RESID 70 (L): CB 41.719 41.719 42.806 -1.087 RESID 70 (L): H 8.773 8.773 8.201 0.572 RESID 71 (S): N 112.915 112.915 115.680 -2.765 RESID 71 (S): HA 4.360 4.360 4.543 -0.183 RESID 71 (S): C 174.400 174.400 174.048 0.352 RESID 71 (S): CA 58.712 58.712 57.742 0.970 RESID 71 (S): CB 64.114 64.114 64.111 0.003 RESID 71 (S): H 8.622 8.622 8.182 0.440 RESID 72 (D): N 124.071 124.071 125.096 -1.025 RESID 72 (D): HA 4.520 4.520 4.422 0.098 RESID 72 (D): C 178.350 178.350 177.251 1.099 RESID 72 (D): CA 54.436 54.436 55.098 -0.662 RESID 72 (D): CB 40.368 40.368 41.838 -1.470 RESID 72 (D): H 7.336 7.336 8.606 -1.270 RESID 73 (D): N 128.287 128.287 121.467 6.820 RESID 73 (D): HA 4.620 4.620 4.319 0.301 RESID 73 (D): C 178.210 178.210 177.396 0.814 RESID 73 (D): CA 58.375 58.375 56.935 1.440 RESID 73 (D): CB 41.381 41.381 40.817 0.564 RESID 73 (D): H 8.795 8.795 8.784 0.011 RESID 74 (K): N 117.169 117.169 118.059 -0.890 RESID 74 (K): HA 4.740 4.740 4.327 0.413 RESID 74 (K): C 177.320 177.320 177.665 -0.345 RESID 74 (K): CA 54.998 54.998 56.742 -1.744 RESID 74 (K): CB 33.616 33.616 30.963 2.653 RESID 74 (K): H 8.728 8.728 8.095 0.633 RESID 75 (I): N 119.472 119.472 121.141 -1.669 RESID 75 (I): HA 4.120 4.120 3.674 0.446 RESID 75 (I): C 175.620 175.620 177.299 -1.679 RESID 75 (I): CA 62.088 62.088 64.707 -2.619 RESID 75 (I): CB 39.243 39.243 37.931 1.312 RESID 75 (I): H 8.196 8.196 8.713 -0.517 RESID 76 (G): N 108.770 108.770 108.117 0.653 RESID 76 (G): C 174.780 174.780 176.053 -1.273 RESID 76 (G): CA 48.246 48.246 47.571 0.675 RESID 76 (G): H 8.632 8.632 8.124 0.508 RESID 77 (L): N 120.431 120.431 123.571 -3.140 RESID 77 (L): HA 4.380 4.380 4.305 0.075 RESID 77 (L): C 179.100 179.100 178.932 0.168 RESID 77 (L): CA 58.262 58.262 57.772 0.490 RESID 77 (L): CB 42.732 42.732 41.987 0.745 RESID 77 (L): H 7.553 7.553 7.433 0.120 RESID 78 (K): N 118.942 118.942 119.233 -0.291 RESID 78 (K): HA 4.100 4.100 3.987 0.113 RESID 78 (K): C 179.440 179.440 179.231 0.209 RESID 78 (K): CA 59.950 59.950 60.206 -0.257 RESID 78 (K): CB 32.940 32.940 32.335 0.605 RESID 78 (K): H 7.986 7.986 8.050 -0.064 RESID 79 (V): N 118.826 118.826 120.306 -1.480 RESID 79 (V): HA 3.690 3.690 3.623 0.067 RESID 79 (V): C 175.280 175.280 177.886 -2.606 RESID 79 (V): CA 66.590 66.590 66.662 -0.072 RESID 79 (V): CB 33.503 33.503 31.776 1.727 RESID 79 (V): H 8.421 8.421 8.117 0.304 RESID 80 (L): N 119.941 119.941 120.215 -0.274 RESID 80 (L): HA 3.960 3.960 3.887 0.073 RESID 80 (L): C 177.680 177.680 179.199 -1.519 RESID 80 (L): CA 59.838 59.838 58.056 1.782 RESID 80 (L): CB 42.169 42.169 41.996 0.173 RESID 80 (L): H 8.285 8.285 8.054 0.231 RESID 81 (F): N 117.668 117.668 118.576 -0.908 RESID 81 (F): HA 4.120 4.120 3.587 0.533 RESID 81 (F): C 176.900 176.900 176.957 -0.057 RESID 81 (F): CA 63.777 63.777 60.870 2.908 RESID 81 (F): CB 39.243 39.243 38.105 1.138 RESID 81 (F): H 8.378 8.378 8.095 0.283 RESID 82 (K): N 115.480 115.480 120.194 -4.714 RESID 82 (K): HA 4.060 4.060 3.723 0.337 RESID 82 (K): C 179.290 179.290 179.282 0.008 RESID 82 (K): CA 57.924 57.924 59.569 -1.645 RESID 82 (K): CB 32.040 32.040 32.367 -0.327 RESID 82 (K): H 7.193 7.193 8.093 -0.900 RESID 83 (L): N 117.939 117.939 119.033 -1.094 RESID 83 (L): HA 4.080 4.080 4.054 0.026 RESID 83 (L): C 179.200 179.200 177.846 1.354 RESID 83 (L): CA 56.912 56.912 56.926 -0.014 RESID 83 (L): CB 41.268 41.268 42.148 -0.880 RESID 83 (L): H 7.820 7.820 8.440 -0.620 RESID 84 (M): N 115.860 115.860 116.989 -1.129 RESID 84 (M): HA 3.650 3.650 4.259 -0.609 RESID 84 (M): C 177.300 177.300 176.788 0.512 RESID 84 (M): CA 56.011 56.011 57.713 -1.702 RESID 84 (M): CB 33.728 33.728 33.210 0.518 RESID 84 (M): H 7.235 7.235 7.391 -0.156 RESID 85 (D): N 119.176 119.176 121.928 -2.752 RESID 85 (D): HA 4.490 4.490 4.590 -0.100 RESID 85 (D): C 178.260 178.260 176.973 1.287 RESID 85 (D): CA 52.523 52.523 54.053 -1.530 RESID 85 (D): CB 38.342 38.342 39.407 -1.065 RESID 85 (D): H 7.355 7.355 7.608 -0.253 RESID 86 (V): N 122.922 122.922 124.676 -1.754 RESID 86 (V): HA 3.800 3.800 3.808 -0.008 RESID 86 (V): C 177.600 177.600 175.635 1.965 RESID 86 (V): CA 65.690 65.690 64.530 1.160 RESID 86 (V): CB 32.040 32.040 32.093 -0.053 RESID 86 (V): H 7.643 7.643 7.710 -0.067 RESID 87 (D): N 115.678 115.678 117.540 -1.862 RESID 87 (D): HA 4.620 4.620 4.516 0.104 RESID 87 (D): C 177.810 177.810 177.308 0.502 RESID 87 (D): CA 52.973 52.973 53.492 -0.519 RESID 87 (D): CB 39.580 39.580 39.763 -0.183 RESID 87 (D): H 7.649 7.649 7.860 -0.211 RESID 88 (G): N 108.707 108.707 109.207 -0.500 RESID 88 (G): C 174.860 174.860 174.947 -0.087 RESID 88 (G): CA 47.458 47.458 46.463 0.995 RESID 88 (G): H 7.591 7.591 8.065 -0.474 RESID 89 (D): N 119.699 119.699 118.619 1.080 RESID 89 (D): HA 4.462 4.462 4.588 -0.126 RESID 89 (D): C 177.780 177.780 177.445 0.335 RESID 89 (D): CA 51.847 51.847 53.210 -1.363 RESID 89 (D): CB 40.031 40.031 41.186 -1.155 RESID 89 (D): H 8.023 8.023 7.774 0.249 RESID 90 (G): N 113.310 113.310 107.582 5.728 RESID 90 (G): C 174.210 174.210 173.625 0.585 RESID 90 (G): CA 47.571 47.571 45.630 1.942 RESID 90 (G): H 10.547 10.547 8.859 1.688 RESID 91 (K): N 118.427 118.427 118.503 -0.076 RESID 91 (K): HA 4.470 4.470 5.444 -0.974 RESID 91 (K): C 174.360 174.360 175.474 -1.114 RESID 91 (K): CA 54.661 54.661 54.785 -0.124 RESID 91 (K): CB 42.056 42.056 35.603 6.453 RESID 91 (K): H 7.900 7.900 7.699 0.201 RESID 92 (L): N 124.021 124.021 121.079 2.942 RESID 92 (L): HA 5.460 5.460 4.877 0.583 RESID 92 (L): C 177.570 177.570 176.617 0.953 RESID 92 (L): CA 53.198 53.198 54.028 -0.830 RESID 92 (L): CB 42.844 42.844 43.819 -0.975 RESID 92 (L): H 9.473 9.473 9.410 0.063 RESID 93 (T): N 113.350 113.350 116.157 -2.807 RESID 93 (T): HA 4.820 4.820 5.024 -0.204 RESID 93 (T): C 175.360 175.360 175.905 -0.545 RESID 93 (T): CA 66.703 66.703 60.023 6.680 RESID 93 (T): CB 71.767 71.767 70.669 1.098 RESID 93 (T): H 8.520 8.520 8.417 0.103 RESID 94 (K): N 121.340 121.340 126.468 -5.128 RESID 94 (K): HA 4.350 4.350 3.858 0.492 RESID 94 (K): C 174.423 174.423 178.580 -4.157 RESID 94 (K): CA 59.838 59.838 61.152 -1.314 RESID 94 (K): CB 42.281 42.281 32.608 9.672 RESID 94 (K): H 9.155 9.155 8.430 0.725 RESID 95 (E): N 119.826 119.826 117.540 2.286 RESID 95 (E): HA 4.230 4.230 4.046 0.184 RESID 95 (E): C 179.560 179.560 178.881 0.679 RESID 95 (E): CA 60.400 60.400 59.380 1.020 RESID 95 (E): CB 29.452 29.452 29.352 0.100 RESID 95 (E): H 8.571 8.571 8.467 0.104 RESID 96 (E): N 121.545 121.545 121.093 0.452 RESID 96 (E): HA 4.080 4.080 4.141 -0.061 RESID 96 (E): C 180.250 180.250 179.176 1.074 RESID 96 (E): CA 59.950 59.950 59.178 0.772 RESID 96 (E): CB 30.127 30.127 29.690 0.437 RESID 96 (E): H 7.881 7.881 7.972 -0.091 RESID 97 (V): N 119.926 119.926 119.672 0.254 RESID 97 (V): HA 3.730 3.730 3.842 -0.112 RESID 97 (V): C 177.850 177.850 178.008 -0.158 RESID 97 (V): CA 66.928 66.928 66.575 0.353 RESID 97 (V): CB 33.053 33.053 31.920 1.133 RESID 97 (V): H 8.241 8.241 8.549 -0.308 RESID 98 (T): N 114.169 114.169 115.368 -1.199 RESID 98 (T): HA 4.330 4.330 4.279 0.051 RESID 98 (T): C 177.230 177.230 176.630 0.600 RESID 98 (T): CA 67.040 67.040 67.398 -0.358 RESID 98 (T): CB 68.953 68.953 68.775 0.178 RESID 98 (T): H 8.784 8.784 7.938 0.846 RESID 99 (S): N 115.706 115.706 118.955 -3.249 RESID 99 (S): HA 4.250 4.250 4.311 -0.061 RESID 99 (S): C 176.860 176.860 176.381 0.479 RESID 99 (S): CA 61.413 61.413 61.128 0.285 RESID 99 (S): CB 63.101 63.101 62.969 0.132 RESID 99 (S): H 8.294 8.294 7.516 0.778 RESID 100 (F): N 122.105 122.105 122.918 -0.813 RESID 100 (F): HA 4.120 4.120 4.311 -0.191 RESID 100 (F): C 176.640 176.640 177.351 -0.711 RESID 100 (F): CA 64.902 64.902 61.164 3.738 RESID 100 (F): CB 39.243 39.243 39.716 -0.473 RESID 100 (F): H 7.377 7.377 8.434 -1.057 RESID 101 (F): N 114.654 114.654 119.876 -5.222 RESID 101 (F): HA 4.170 4.170 4.378 -0.208 RESID 101 (F): C 178.390 178.390 177.499 0.891 RESID 101 (F): CA 67.716 67.716 61.192 6.524 RESID 101 (F): CB 38.342 38.342 39.617 -1.275 RESID 101 (F): H 7.755 7.755 8.533 -0.778 RESID 102 (K): N 120.231 120.231 119.819 0.412 RESID 102 (K): HA 4.154 4.154 4.036 0.118 RESID 102 (K): C 180.360 180.360 178.332 2.028 RESID 102 (K): CA 60.063 60.063 59.355 0.708 RESID 102 (K): CB 32.265 32.265 32.003 0.262 RESID 102 (K): H 8.570 8.570 8.145 0.425 RESID 103 (K): N 121.298 121.298 116.975 4.323 RESID 103 (K): HA 3.980 3.980 4.006 -0.026 RESID 103 (K): C 177.621 177.621 178.345 -0.724 RESID 103 (K): CA 59.050 59.050 58.200 0.850 RESID 103 (K): CB 31.140 31.140 31.947 -0.807 RESID 103 (K): H 7.551 7.551 7.391 0.160 RESID 104 (H): N 114.009 114.009 115.270 -1.261 RESID 104 (H): HA 4.670 4.670 4.606 0.064 RESID 104 (H): C 175.069 175.069 175.973 -0.904 RESID 104 (H): CA 56.687 56.687 56.544 0.143 RESID 104 (H): CB 31.703 31.703 30.719 0.984 RESID 104 (H): H 6.585 6.585 8.063 -1.478 RESID 105 (G): N 108.817 108.817 107.591 1.226 RESID 105 (G): C 174.800 174.800 174.452 0.348 RESID 105 (G): CA 47.008 47.008 45.393 1.615 RESID 105 (G): H 7.737 7.737 7.659 0.078 RESID 106 (I): N 116.797 116.797 122.050 -5.253 RESID 106 (I): HA 4.830 4.830 4.133 0.697 RESID 106 (I): C 176.270 176.270 175.932 0.338 RESID 106 (I): CA 59.388 59.388 61.988 -2.600 RESID 106 (I): CB 38.455 38.455 38.587 -0.132 RESID 106 (I): H 7.939 7.939 7.772 0.167 RESID 107 (E): N 123.176 123.176 125.405 -2.229 RESID 107 (E): HA 3.970 3.970 4.397 -0.427 RESID 107 (E): C 178.350 178.350 178.174 0.176 RESID 107 (E): CA 60.063 60.063 57.564 2.499 RESID 107 (E): CB 30.802 30.802 30.256 0.546 RESID 107 (E): H 8.578 8.578 8.872 -0.294 RESID 108 (K): N 117.642 117.642 121.964 -4.322 RESID 108 (K): HA 4.176 4.176 4.097 0.079 RESID 108 (K): C 178.580 178.580 178.178 0.402 RESID 108 (K): CA 58.487 58.487 58.623 -0.136 RESID 108 (K): CB 32.940 32.940 31.942 0.998 RESID 108 (K): H 8.682 8.682 8.225 0.457 RESID 109 (V): N 120.354 120.354 118.521 1.833 RESID 109 (V): HA 3.690 3.690 3.425 0.265 RESID 109 (V): C 177.630 177.630 177.064 0.566 RESID 109 (V): CA 65.015 65.015 64.659 0.356 RESID 109 (V): CB 33.841 33.841 30.541 3.300 RESID 109 (V): H 7.819 7.819 7.724 0.095 RESID 110 (A): N 121.172 121.172 121.935 -0.763 RESID 110 (A): HA 3.670 3.670 4.030 -0.360 RESID 110 (A): C 178.890 178.890 179.439 -0.549 RESID 110 (A): CA 55.786 55.786 55.494 0.292 RESID 110 (A): CB 19.211 19.211 18.286 0.925 RESID 110 (A): H 7.781 7.781 8.055 -0.274 RESID 111 (E): N 114.497 114.497 118.644 -4.147 RESID 111 (E): HA 3.990 3.990 4.124 -0.134 RESID 111 (E): C 178.930 178.930 179.210 -0.280 RESID 111 (E): CA 59.050 59.050 58.772 0.278 RESID 111 (E): CB 28.326 28.326 29.328 -1.002 RESID 111 (E): H 7.502 7.502 7.822 -0.320 RESID 112 (Q): N 117.169 117.169 119.118 -1.949 RESID 112 (Q): HA 4.120 4.120 4.206 -0.086 RESID 112 (Q): CA 58.262 58.262 59.172 -0.910 RESID 112 (Q): CB 29.114 29.114 29.134 -0.019 RESID 112 (Q): H 7.078 7.078 8.141 -1.063 RESID 113 (V): N 120.237 120.237 119.960 0.277 RESID 113 (V): HA 3.460 3.460 3.381 0.079 RESID 113 (V): C 177.560 177.560 177.618 -0.058 RESID 113 (V): CA 66.027 66.027 65.475 0.552 RESID 113 (V): CB 31.027 31.027 31.810 -0.783 RESID 113 (V): H 7.682 7.682 8.391 -0.709 RESID 114 (M): N 113.668 113.668 116.741 -3.073 RESID 114 (M): HA 4.560 4.560 4.205 0.355 RESID 114 (M): C 179.490 179.490 177.351 2.139 RESID 114 (M): CA 56.236 56.236 57.216 -0.980 RESID 114 (M): CB 31.140 31.140 32.348 -1.208 RESID 114 (M): H 7.597 7.597 7.748 -0.151 RESID 115 (K): N 119.095 119.095 115.745 3.350 RESID 115 (K): HA 4.460 4.460 4.250 0.210 RESID 115 (K): C 176.750 176.750 177.862 -1.112 RESID 115 (K): CA 60.063 60.063 56.685 3.378 RESID 115 (K): CB 33.841 33.841 32.699 1.142 RESID 115 (K): H 7.271 7.271 7.940 -0.669 RESID 116 (A): N 119.801 119.801 120.668 -0.867 RESID 116 (A): HA 4.230 4.230 4.344 -0.114 RESID 116 (A): C 177.698 177.698 177.806 -0.108 RESID 116 (A): CA 52.748 52.748 52.923 -0.175 RESID 116 (A): CB 17.635 17.635 19.342 -1.707 RESID 116 (A): H 7.943 7.943 7.618 0.325 RESID 117 (D): N 116.229 116.229 120.439 -4.210 RESID 117 (D): HA 4.632 4.632 4.660 -0.028 RESID 117 (D): C 175.970 175.970 176.033 -0.063 RESID 117 (D): CA 53.535 53.535 53.174 0.361 RESID 117 (D): CB 38.793 38.793 39.614 -0.821 RESID 117 (D): H 7.102 7.102 7.498 -0.396 RESID 118 (A): N 132.601 132.601 127.786 4.815 RESID 118 (A): HA 4.300 4.300 4.083 0.217 RESID 118 (A): C 178.650 178.650 177.705 0.945 RESID 118 (A): CA 54.661 54.661 54.536 0.125 RESID 118 (A): CB 19.661 19.661 19.039 0.622 RESID 118 (A): H 7.869 7.869 7.944 -0.075 RESID 119 (N): N 111.655 111.655 114.679 -3.024 RESID 119 (N): HA 4.820 4.820 4.611 0.209 RESID 119 (N): C 176.680 176.680 176.537 0.143 RESID 119 (N): CA 51.622 51.622 52.095 -0.473 RESID 119 (N): CB 37.365 37.365 37.309 0.056 RESID 119 (N): H 7.840 7.840 7.768 0.072 RESID 120 (G): N 109.069 109.069 108.535 0.534 RESID 120 (G): C 174.920 174.920 174.914 0.006 RESID 120 (G): CA 47.346 47.346 46.356 0.990 RESID 120 (G): H 7.453 7.453 7.810 -0.357 RESID 121 (D): N 118.335 118.335 118.070 0.265 RESID 121 (D): HA 4.460 4.460 4.319 0.141 RESID 121 (D): C 176.890 176.890 176.678 0.212 RESID 121 (D): CA 53.423 53.423 54.344 -0.921 RESID 121 (D): CB 40.256 40.256 40.695 -0.439 RESID 121 (D): H 7.834 7.834 7.763 0.071 RESID 122 (G): N 111.496 111.496 105.725 5.771 RESID 122 (G): C 173.120 173.120 172.753 0.367 RESID 122 (G): CA 45.095 45.095 45.236 -0.141 RESID 122 (G): H 9.910 9.910 8.500 1.410 RESID 123 (Y): N 125.275 125.275 116.657 8.618 RESID 123 (Y): HA 5.420 5.420 5.549 -0.129 RESID 123 (Y): C 175.150 175.150 174.837 0.313 RESID 123 (Y): CA 54.886 54.886 55.716 -0.830 RESID 123 (Y): CB 41.606 41.606 41.706 -0.100 RESID 123 (Y): H 7.739 7.739 7.335 0.404 RESID 124 (I): N 125.275 125.275 119.479 5.796 RESID 124 (I): HA 5.280 5.280 5.044 0.236 RESID 124 (I): C 178.460 178.460 174.542 3.918 RESID 124 (I): CA 58.937 58.937 59.384 -0.447 RESID 124 (I): CB 37.217 37.217 41.571 -4.354 RESID 124 (I): H 9.549 9.549 9.205 0.344 RESID 125 (T): N 118.691 118.691 120.851 -2.160 RESID 125 (T): HA 4.880 4.880 5.144 -0.264 RESID 125 (T): C 175.360 175.360 175.974 -0.614 RESID 125 (T): CA 61.076 61.076 60.588 0.488 RESID 125 (T): CB 71.092 71.092 70.321 0.771 RESID 125 (T): H 8.799 8.799 8.479 0.320 RESID 126 (L): N 124.169 124.169 121.939 2.230 RESID 126 (L): HA 3.330 3.330 3.207 0.123 RESID 126 (L): C 177.890 177.890 178.696 -0.806 RESID 126 (L): CA 58.825 58.825 59.729 -0.904 RESID 126 (L): CB 40.368 40.368 41.506 -1.138 RESID 126 (L): H 8.823 8.823 8.517 0.306 RESID 127 (E): N 115.092 115.092 119.076 -3.984 RESID 127 (E): HA 3.880 3.880 3.853 0.027 RESID 127 (E): C 180.020 180.020 178.812 1.208 RESID 127 (E): CA 60.625 60.625 59.655 0.970 RESID 127 (E): CB 29.227 29.227 28.964 0.263 RESID 127 (E): H 8.405 8.405 8.393 0.012 RESID 128 (E): N 117.664 117.664 118.963 -1.299 RESID 128 (E): HA 4.130 4.130 3.969 0.161 RESID 128 (E): C 179.790 179.790 179.015 0.775 RESID 128 (E): CA 58.712 58.712 58.747 -0.035 RESID 128 (E): CB 29.789 29.789 29.306 0.483 RESID 128 (E): H 7.327 7.327 8.052 -0.725 RESID 129 (F): N 122.042 122.042 120.936 1.106 RESID 129 (F): HA 4.320 4.320 4.122 0.198 RESID 129 (F): C 176.690 176.690 176.837 -0.147 RESID 129 (F): CA 61.638 61.638 61.056 0.582 RESID 129 (F): CB 40.256 40.256 38.912 1.344 RESID 129 (F): H 8.735 8.735 8.345 0.390 RESID 130 (L): N 113.133 113.133 119.112 -5.979 RESID 130 (L): HA 4.490 4.490 4.027 0.463 RESID 130 (L): C 177.860 177.860 178.118 -0.258 RESID 130 (L): CA 57.024 57.024 57.387 -0.363 RESID 130 (L): CB 41.156 41.156 41.871 -0.715 RESID 130 (L): H 8.119 8.119 7.815 0.304 RESID 131 (E): N 116.192 116.192 117.765 -1.573 RESID 131 (E): HA 4.430 4.430 4.208 0.222 RESID 131 (E): C 176.500 176.500 177.034 -0.534 RESID 131 (E): CA 55.786 55.786 57.660 -1.874 RESID 131 (E): CB 29.002 29.002 30.503 -1.501 RESID 131 (E): H 7.227 7.227 7.591 -0.364 RESID 132 (F): N 122.921 122.921 120.792 2.129 RESID 132 (F): HA 4.470 4.470 4.669 -0.199 RESID 132 (F): C 173.890 173.890 173.757 0.133 RESID 132 (F): CA 57.924 57.924 56.767 1.157 RESID 132 (F): CB 39.918 39.918 38.304 1.614 RESID 132 (F): H 7.755 7.755 7.435 0.320 RESID 133 (S): N 119.771 119.771 117.664 2.107 RESID 133 (S): HA 4.140 4.140 4.623 -0.483 RESID 133 (S): C 171.930 171.930 172.931 -1.001 RESID 133 (S): CA 56.687 56.687 58.493 -1.806 RESID 133 (S): CB 64.339 64.339 64.557 -0.218 RESID 133 (S): H 6.882 6.882 8.021 -1.139 N HA C CA CB H RESID 69 (D): -0.747 0.133 -0.491 -0.810 0.659 0.041 RESID 70 (L): 2.262 0.017 -0.961 1.559 -1.087 0.572 RESID 71 (S): -2.765 -0.183 0.352 0.970 0.003 0.440 RESID 72 (D): -1.025 0.098 1.099 -0.662 -1.470 -1.270 RESID 73 (D): 6.820 0.301 0.814 1.440 0.564 0.011 RESID 74 (K): -0.890 0.413 -0.345 -1.744 2.653 0.633 RESID 75 (I): -1.669 0.446 -1.679 -2.619 1.312 -0.517 RESID 76 (G): 0.653 ----- -1.273 0.675 ----- 0.508 RESID 77 (L): -3.140 0.075 0.168 0.490 0.745 0.120 RESID 78 (K): -0.291 0.113 0.209 -0.257 0.605 -0.064 RESID 79 (V): -1.480 0.067 -2.606 -0.072 1.727 0.304 RESID 80 (L): -0.274 0.073 -1.519 1.782 0.173 0.231 RESID 81 (F): -0.908 0.533 -0.057 2.908 1.138 0.283 RESID 82 (K): -4.714 0.337 0.008 -1.645 -0.327 -0.900 RESID 83 (L): -1.094 0.026 1.354 -0.014 -0.880 -0.620 RESID 84 (M): -1.129 -0.609 0.512 -1.702 0.518 -0.156 RESID 85 (D): -2.752 -0.100 1.287 -1.530 -1.065 -0.253 RESID 86 (V): -1.754 -0.008 1.965 1.160 -0.053 -0.067 RESID 87 (D): -1.862 0.104 0.502 -0.519 -0.183 -0.211 RESID 88 (G): -0.500 ----- -0.087 0.995 ----- -0.474 RESID 89 (D): 1.080 -0.126 0.335 -1.363 -1.155 0.249 RESID 90 (G): 5.728 ----- 0.585 1.942 ----- 1.688 RESID 91 (K): -0.076 -0.974 -1.114 -0.124 6.453 0.201 RESID 92 (L): 2.942 0.583 0.953 -0.830 -0.975 0.063 RESID 93 (T): -2.807 -0.204 -0.545 6.680 1.098 0.103 RESID 94 (K): -5.128 0.492 -4.157 -1.314 9.672 0.725 RESID 95 (E): 2.286 0.184 0.679 1.020 0.100 0.104 RESID 96 (E): 0.452 -0.061 1.074 0.772 0.437 -0.091 RESID 97 (V): 0.254 -0.112 -0.158 0.353 1.133 -0.308 RESID 98 (T): -1.199 0.051 0.600 -0.358 0.178 0.846 RESID 99 (S): -3.249 -0.061 0.479 0.285 0.132 0.778 RESID 100 (F): -0.813 -0.191 -0.711 3.738 -0.473 -1.057 RESID 101 (F): -5.222 -0.208 0.891 6.524 -1.275 -0.778 RESID 102 (K): 0.412 0.118 2.028 0.708 0.262 0.425 RESID 103 (K): 4.323 -0.026 -0.724 0.850 -0.807 0.160 RESID 104 (H): -1.261 0.064 -0.904 0.143 0.984 -1.478 RESID 105 (G): 1.226 ----- 0.348 1.615 ----- 0.078 RESID 106 (I): -5.253 0.697 0.338 -2.600 -0.132 0.167 RESID 107 (E): -2.229 -0.427 0.176 2.499 0.546 -0.294 RESID 108 (K): -4.322 0.079 0.402 -0.136 0.998 0.457 RESID 109 (V): 1.833 0.265 0.566 0.356 3.300 0.095 RESID 110 (A): -0.763 -0.360 -0.549 0.292 0.925 -0.274 RESID 111 (E): -4.147 -0.134 -0.280 0.278 -1.002 -0.320 RESID 112 (Q): -1.949 -0.086 ----- -0.910 -0.019 -1.063 RESID 113 (V): 0.277 0.079 -0.058 0.552 -0.783 -0.709 RESID 114 (M): -3.073 0.355 2.139 -0.980 -1.208 -0.151 RESID 115 (K): 3.350 0.210 -1.112 3.378 1.142 -0.669 RESID 116 (A): -0.867 -0.114 -0.108 -0.175 -1.707 0.325 RESID 117 (D): -4.210 -0.028 -0.063 0.361 -0.821 -0.396 RESID 118 (A): 4.815 0.217 0.945 0.125 0.622 -0.075 RESID 119 (N): -3.024 0.209 0.143 -0.473 0.056 0.072 RESID 120 (G): 0.534 ----- 0.006 0.990 ----- -0.357 RESID 121 (D): 0.265 0.141 0.212 -0.921 -0.439 0.071 RESID 122 (G): 5.771 ----- 0.367 -0.141 ----- 1.410 RESID 123 (Y): 8.618 -0.129 0.313 -0.830 -0.100 0.404 RESID 124 (I): 5.796 0.236 3.918 -0.447 -4.354 0.344 RESID 125 (T): -2.160 -0.264 -0.614 0.488 0.771 0.320 RESID 126 (L): 2.230 0.123 -0.806 -0.904 -1.138 0.306 RESID 127 (E): -3.984 0.027 1.208 0.970 0.263 0.012 RESID 128 (E): -1.299 0.161 0.775 -0.035 0.483 -0.725 RESID 129 (F): 1.106 0.198 -0.147 0.582 1.344 0.390 RESID 130 (L): -5.979 0.463 -0.258 -0.363 -0.715 0.304 RESID 131 (E): -1.573 0.222 -0.534 -1.874 -1.501 -0.364 RESID 132 (F): 2.129 -0.199 0.133 1.157 1.614 0.320 RESID 133 (S): 2.107 -0.483 -1.001 -1.806 -0.218 -1.139 DATA CS_STAT_INFO N RMS: 3.131 ppm Count: 66 Average Difference: 0.438 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 69 Average Difference: -0.093 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 64 Average Difference: -0.078 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.722 ppm Count: 66 Average Difference: -0.297 +/- 1.709 ppm DATA CS_STAT_INFO CB RMS: 1.892 ppm Count: 60 Average Difference: -0.326 +/- 1.880 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 66 Average Difference: 0.026 +/- 0.580 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.039 -4.201 RESID 68 (Q): HA 4.410 4.410 4.367 0.043 RESID 68 (Q): CA 54.661 54.661 55.618 -0.957 RESID 68 (Q): CB 29.902 29.902 29.229 0.673 RESID 68 (Q): H 7.541 7.541 8.109 -0.568 RESID 69 (D): N 122.499 122.499 123.007 -0.508 RESID 69 (D): HA 4.720 4.720 4.627 0.093 RESID 69 (D): C 176.940 176.940 176.931 0.009 RESID 69 (D): CA 53.310 53.310 54.474 -1.164 RESID 69 (D): CB 42.394 42.394 41.374 1.020 RESID 69 (D): H 8.592 8.592 8.507 0.085 RESID 70 (L): N 125.492 125.492 124.381 1.111 RESID 70 (L): HA 4.182 4.182 4.264 -0.082 RESID 70 (L): C 176.300 176.300 177.274 -0.974 RESID 70 (L): CA 57.024 57.024 55.023 2.001 RESID 70 (L): CB 41.719 41.719 42.909 -1.190 RESID 70 (L): H 8.773 8.773 8.303 0.470 RESID 71 (S): N 112.915 112.915 115.055 -2.140 RESID 71 (S): HA 4.360 4.360 4.533 -0.173 RESID 71 (S): C 174.400 174.400 174.303 0.097 RESID 71 (S): CA 58.712 58.712 57.703 1.009 RESID 71 (S): CB 64.114 64.114 63.946 0.168 RESID 71 (S): H 8.622 8.622 8.072 0.550 RESID 72 (D): N 124.071 124.071 126.160 -2.089 RESID 72 (D): HA 4.520 4.520 4.432 0.088 RESID 72 (D): C 178.350 178.350 177.017 1.333 RESID 72 (D): CA 54.436 54.436 55.913 -1.477 RESID 72 (D): CB 40.368 40.368 42.020 -1.653 RESID 72 (D): H 7.336 7.336 8.719 -1.383 RESID 73 (D): N 128.287 128.287 121.075 7.212 RESID 73 (D): HA 4.620 4.620 4.301 0.319 RESID 73 (D): C 178.210 178.210 177.269 0.941 RESID 73 (D): CA 58.375 58.375 57.137 1.238 RESID 73 (D): CB 41.381 41.381 40.955 0.426 RESID 73 (D): H 8.795 8.795 8.746 0.049 RESID 74 (K): N 117.169 117.169 118.283 -1.114 RESID 74 (K): HA 4.740 4.740 4.259 0.481 RESID 74 (K): C 177.320 177.320 177.608 -0.288 RESID 74 (K): CA 54.998 54.998 57.174 -2.176 RESID 74 (K): CB 33.616 33.616 31.118 2.498 RESID 74 (K): H 8.728 8.728 8.114 0.614 RESID 75 (I): N 119.472 119.472 122.398 -2.926 RESID 75 (I): HA 4.120 4.120 3.766 0.354 RESID 75 (I): C 175.620 175.620 177.173 -1.553 RESID 75 (I): CA 62.088 62.088 64.537 -2.449 RESID 75 (I): CB 39.243 39.243 37.829 1.414 RESID 75 (I): H 8.196 8.196 8.808 -0.612 RESID 76 (G): N 108.770 108.770 107.777 0.993 RESID 76 (G): C 174.780 174.780 175.907 -1.127 RESID 76 (G): CA 48.246 48.246 47.476 0.770 RESID 76 (G): H 8.632 8.632 8.158 0.474 RESID 77 (L): N 120.431 120.431 123.318 -2.887 RESID 77 (L): HA 4.380 4.380 4.183 0.197 RESID 77 (L): C 179.100 179.100 178.798 0.302 RESID 77 (L): CA 58.262 58.262 57.592 0.670 RESID 77 (L): CB 42.732 42.732 41.963 0.769 RESID 77 (L): H 7.553 7.553 7.366 0.187 RESID 78 (K): N 118.942 118.942 119.273 -0.331 RESID 78 (K): HA 4.100 4.100 3.962 0.138 RESID 78 (K): C 179.440 179.440 179.162 0.278 RESID 78 (K): CA 59.950 59.950 60.071 -0.121 RESID 78 (K): CB 32.940 32.940 32.282 0.658 RESID 78 (K): H 7.986 7.986 8.023 -0.037 RESID 79 (V): N 118.826 118.826 120.184 -1.358 RESID 79 (V): HA 3.690 3.690 3.702 -0.012 RESID 79 (V): C 175.280 175.280 178.234 -2.954 RESID 79 (V): CA 66.590 66.590 66.531 0.059 RESID 79 (V): CB 33.503 33.503 31.244 2.259 RESID 79 (V): H 8.421 8.421 8.363 0.058 RESID 80 (L): N 119.941 119.941 120.495 -0.554 RESID 80 (L): HA 3.960 3.960 3.872 0.088 RESID 80 (L): C 177.680 177.680 178.823 -1.143 RESID 80 (L): CA 59.838 59.838 58.731 1.107 RESID 80 (L): CB 42.169 42.169 41.662 0.507 RESID 80 (L): H 8.285 8.285 8.140 0.145 RESID 81 (F): N 117.668 117.668 119.081 -1.413 RESID 81 (F): HA 4.120 4.120 3.522 0.598 RESID 81 (F): C 176.900 176.900 177.343 -0.443 RESID 81 (F): CA 63.777 63.777 61.472 2.305 RESID 81 (F): CB 39.243 39.243 38.542 0.701 RESID 81 (F): H 8.378 8.378 8.202 0.176 RESID 82 (K): N 115.480 115.480 119.614 -4.134 RESID 82 (K): HA 4.060 4.060 3.751 0.309 RESID 82 (K): C 179.290 179.290 179.357 -0.067 RESID 82 (K): CA 57.924 57.924 59.301 -1.377 RESID 82 (K): CB 32.040 32.040 32.564 -0.524 RESID 82 (K): H 7.193 7.193 8.067 -0.874 RESID 83 (L): N 117.939 117.939 120.931 -2.992 RESID 83 (L): HA 4.080 4.080 3.948 0.132 RESID 83 (L): C 179.200 179.200 178.012 1.188 RESID 83 (L): CA 56.912 56.912 57.367 -0.455 RESID 83 (L): CB 41.268 41.268 42.194 -0.925 RESID 83 (L): H 7.820 7.820 8.480 -0.660 RESID 84 (M): N 115.860 115.860 112.113 3.747 RESID 84 (M): HA 3.650 3.650 4.105 -0.455 RESID 84 (M): C 177.300 177.300 176.468 0.832 RESID 84 (M): CA 56.011 56.011 56.657 -0.646 RESID 84 (M): CB 33.728 33.728 31.863 1.865 RESID 84 (M): H 7.235 7.235 7.662 -0.427 RESID 85 (D): N 119.176 119.176 121.845 -2.669 RESID 85 (D): HA 4.490 4.490 4.866 -0.376 RESID 85 (D): C 178.260 178.260 176.458 1.802 RESID 85 (D): CA 52.523 52.523 52.814 -0.291 RESID 85 (D): CB 38.342 38.342 39.648 -1.306 RESID 85 (D): H 7.355 7.355 7.718 -0.363 RESID 86 (V): N 122.922 122.922 123.560 -0.638 RESID 86 (V): HA 3.800 3.800 3.842 -0.042 RESID 86 (V): C 177.600 177.600 175.664 1.936 RESID 86 (V): CA 65.690 65.690 64.386 1.304 RESID 86 (V): CB 32.040 32.040 32.143 -0.103 RESID 86 (V): H 7.643 7.643 7.915 -0.272 RESID 87 (D): N 115.678 115.678 117.744 -2.066 RESID 87 (D): HA 4.620 4.620 4.537 0.083 RESID 87 (D): C 177.810 177.810 177.329 0.481 RESID 87 (D): CA 52.973 52.973 53.529 -0.556 RESID 87 (D): CB 39.580 39.580 39.799 -0.219 RESID 87 (D): H 7.649 7.649 7.865 -0.216 RESID 88 (G): N 108.707 108.707 109.201 -0.494 RESID 88 (G): C 174.860 174.860 175.039 -0.179 RESID 88 (G): CA 47.458 47.458 46.510 0.948 RESID 88 (G): H 7.591 7.591 7.924 -0.333 RESID 89 (D): N 119.699 119.699 118.447 1.252 RESID 89 (D): HA 4.462 4.462 4.564 -0.102 RESID 89 (D): C 177.780 177.780 177.283 0.497 RESID 89 (D): CA 51.847 51.847 53.346 -1.499 RESID 89 (D): CB 40.031 40.031 41.005 -0.974 RESID 89 (D): H 8.023 8.023 7.835 0.188 RESID 90 (G): N 113.310 113.310 107.243 6.067 RESID 90 (G): C 174.210 174.210 173.377 0.833 RESID 90 (G): CA 47.571 47.571 45.801 1.770 RESID 90 (G): H 10.547 10.547 8.808 1.739 RESID 91 (K): N 118.427 118.427 117.727 0.700 RESID 91 (K): HA 4.470 4.470 5.558 -1.088 RESID 91 (K): C 174.360 174.360 175.235 -0.875 RESID 91 (K): CA 54.661 54.661 54.674 -0.013 RESID 91 (K): CB 42.056 42.056 36.073 5.983 RESID 91 (K): H 7.900 7.900 7.710 0.190 RESID 92 (L): N 124.021 124.021 121.325 2.696 RESID 92 (L): HA 5.460 5.460 5.045 0.415 RESID 92 (L): C 177.570 177.570 176.753 0.817 RESID 92 (L): CA 53.198 53.198 53.210 -0.012 RESID 92 (L): CB 42.844 42.844 46.509 -3.665 RESID 92 (L): H 9.473 9.473 9.283 0.190 RESID 93 (T): N 113.350 113.350 116.470 -3.120 RESID 93 (T): HA 4.820 4.820 4.959 -0.139 RESID 93 (T): C 175.360 175.360 175.572 -0.212 RESID 93 (T): CA 66.703 66.703 61.415 5.288 RESID 93 (T): CB 71.767 71.767 70.430 1.337 RESID 93 (T): H 8.520 8.520 8.402 0.118 RESID 94 (K): N 121.340 121.340 124.654 -3.314 RESID 94 (K): HA 4.350 4.350 3.776 0.574 RESID 94 (K): C 174.423 174.423 178.457 -4.034 RESID 94 (K): CA 59.838 59.838 61.171 -1.333 RESID 94 (K): CB 42.281 42.281 32.312 9.969 RESID 94 (K): H 9.155 9.155 8.146 1.009 RESID 95 (E): N 119.826 119.826 117.589 2.237 RESID 95 (E): HA 4.230 4.230 3.978 0.252 RESID 95 (E): C 179.560 179.560 179.221 0.339 RESID 95 (E): CA 60.400 60.400 59.778 0.622 RESID 95 (E): CB 29.452 29.452 28.901 0.551 RESID 95 (E): H 8.571 8.571 8.648 -0.077 RESID 96 (E): N 121.545 121.545 119.726 1.819 RESID 96 (E): HA 4.080 4.080 3.849 0.231 RESID 96 (E): C 180.250 180.250 178.720 1.530 RESID 96 (E): CA 59.950 59.950 59.141 0.809 RESID 96 (E): CB 30.127 30.127 29.043 1.084 RESID 96 (E): H 7.881 7.881 7.395 0.486 RESID 97 (V): N 119.926 119.926 119.437 0.489 RESID 97 (V): HA 3.730 3.730 3.748 -0.018 RESID 97 (V): C 177.850 177.850 178.639 -0.789 RESID 97 (V): CA 66.928 66.928 66.693 0.235 RESID 97 (V): CB 33.053 33.053 31.272 1.781 RESID 97 (V): H 8.241 8.241 8.743 -0.502 RESID 98 (T): N 114.169 114.169 114.798 -0.629 RESID 98 (T): HA 4.330 4.330 4.139 0.191 RESID 98 (T): C 177.230 177.230 176.691 0.539 RESID 98 (T): CA 67.040 67.040 66.760 0.280 RESID 98 (T): CB 68.953 68.953 68.247 0.706 RESID 98 (T): H 8.784 8.784 7.889 0.895 RESID 99 (S): N 115.706 115.706 118.586 -2.880 RESID 99 (S): HA 4.250 4.250 4.317 -0.067 RESID 99 (S): C 176.860 176.860 177.092 -0.232 RESID 99 (S): CA 61.413 61.413 62.032 -0.619 RESID 99 (S): CB 63.101 63.101 63.115 -0.014 RESID 99 (S): H 8.294 8.294 7.741 0.553 RESID 100 (F): N 122.105 122.105 120.249 1.856 RESID 100 (F): HA 4.120 4.120 4.362 -0.242 RESID 100 (F): C 176.640 176.640 178.893 -2.253 RESID 100 (F): CA 64.902 64.902 58.797 6.105 RESID 100 (F): CB 39.243 39.243 38.106 1.137 RESID 100 (F): H 7.377 7.377 8.693 -1.316 RESID 101 (F): N 114.654 114.654 120.126 -5.472 RESID 101 (F): HA 4.170 4.170 4.381 -0.211 RESID 101 (F): C 178.390 178.390 177.623 0.767 RESID 101 (F): CA 67.716 67.716 60.892 6.824 RESID 101 (F): CB 38.342 38.342 39.449 -1.107 RESID 101 (F): H 7.755 7.755 8.775 -1.020 RESID 102 (K): N 120.231 120.231 120.258 -0.027 RESID 102 (K): HA 4.154 4.154 4.159 -0.005 RESID 102 (K): C 180.360 180.360 179.048 1.312 RESID 102 (K): CA 60.063 60.063 59.302 0.761 RESID 102 (K): CB 32.265 32.265 31.975 0.290 RESID 102 (K): H 8.570 8.570 8.144 0.426 RESID 103 (K): N 121.298 121.298 118.529 2.769 RESID 103 (K): HA 3.980 3.980 4.122 -0.142 RESID 103 (K): C 177.621 177.621 178.201 -0.580 RESID 103 (K): CA 59.050 59.050 58.423 0.627 RESID 103 (K): CB 31.140 31.140 31.920 -0.780 RESID 103 (K): H 7.551 7.551 7.684 -0.133 RESID 104 (H): N 114.009 114.009 114.605 -0.596 RESID 104 (H): HA 4.670 4.670 4.494 0.176 RESID 104 (H): C 175.069 175.069 175.911 -0.842 RESID 104 (H): CA 56.687 56.687 56.080 0.607 RESID 104 (H): CB 31.703 31.703 30.919 0.784 RESID 104 (H): H 6.585 6.585 8.122 -1.537 RESID 105 (G): N 108.817 108.817 106.930 1.887 RESID 105 (G): C 174.800 174.800 174.396 0.404 RESID 105 (G): CA 47.008 47.008 45.488 1.520 RESID 105 (G): H 7.737 7.737 8.024 -0.287 RESID 106 (I): N 116.797 116.797 122.766 -5.969 RESID 106 (I): HA 4.830 4.830 4.077 0.753 RESID 106 (I): C 176.270 176.270 176.006 0.264 RESID 106 (I): CA 59.388 59.388 61.727 -2.339 RESID 106 (I): CB 38.455 38.455 38.568 -0.113 RESID 106 (I): H 7.939 7.939 7.975 -0.036 RESID 107 (E): N 123.176 123.176 126.371 -3.195 RESID 107 (E): HA 3.970 3.970 4.348 -0.378 RESID 107 (E): C 178.350 178.350 178.449 -0.099 RESID 107 (E): CA 60.063 60.063 57.542 2.521 RESID 107 (E): CB 30.802 30.802 29.731 1.071 RESID 107 (E): H 8.578 8.578 8.912 -0.334 RESID 108 (K): N 117.642 117.642 121.540 -3.898 RESID 108 (K): HA 4.176 4.176 3.968 0.208 RESID 108 (K): C 178.580 178.580 178.196 0.384 RESID 108 (K): CA 58.487 58.487 59.056 -0.569 RESID 108 (K): CB 32.940 32.940 31.782 1.157 RESID 108 (K): H 8.682 8.682 8.329 0.353 RESID 109 (V): N 120.354 120.354 118.172 2.182 RESID 109 (V): HA 3.690 3.690 3.251 0.439 RESID 109 (V): C 177.630 177.630 176.480 1.150 RESID 109 (V): CA 65.015 65.015 64.695 0.319 RESID 109 (V): CB 33.841 33.841 30.846 2.995 RESID 109 (V): H 7.819 7.819 7.690 0.129 RESID 110 (A): N 121.172 121.172 121.539 -0.367 RESID 110 (A): HA 3.670 3.670 4.018 -0.348 RESID 110 (A): C 178.890 178.890 179.408 -0.518 RESID 110 (A): CA 55.786 55.786 55.106 0.680 RESID 110 (A): CB 19.211 19.211 18.236 0.975 RESID 110 (A): H 7.781 7.781 7.924 -0.143 RESID 111 (E): N 114.497 114.497 118.350 -3.853 RESID 111 (E): HA 3.990 3.990 4.064 -0.074 RESID 111 (E): C 178.930 178.930 179.147 -0.217 RESID 111 (E): CA 59.050 59.050 58.753 0.297 RESID 111 (E): CB 28.326 28.326 29.334 -1.008 RESID 111 (E): H 7.502 7.502 7.714 -0.212 RESID 112 (Q): N 117.169 117.169 118.885 -1.716 RESID 112 (Q): HA 4.120 4.120 3.983 0.137 RESID 112 (Q): CA 58.262 58.262 57.958 0.304 RESID 112 (Q): CB 29.114 29.114 28.332 0.782 RESID 112 (Q): H 7.078 7.078 7.916 -0.838 RESID 113 (V): N 120.237 120.237 120.465 -0.228 RESID 113 (V): HA 3.460 3.460 3.399 0.061 RESID 113 (V): C 177.560 177.560 177.483 0.077 RESID 113 (V): CA 66.027 66.027 64.906 1.121 RESID 113 (V): CB 31.027 31.027 31.374 -0.347 RESID 113 (V): H 7.682 7.682 8.147 -0.465 RESID 114 (M): N 113.668 113.668 116.661 -2.993 RESID 114 (M): HA 4.560 4.560 4.183 0.377 RESID 114 (M): C 179.490 179.490 177.346 2.144 RESID 114 (M): CA 56.236 56.236 57.846 -1.610 RESID 114 (M): CB 31.140 31.140 32.388 -1.248 RESID 114 (M): H 7.597 7.597 7.678 -0.081 RESID 115 (K): N 119.095 119.095 116.165 2.930 RESID 115 (K): HA 4.460 4.460 4.210 0.250 RESID 115 (K): C 176.750 176.750 177.764 -1.014 RESID 115 (K): CA 60.063 60.063 56.677 3.386 RESID 115 (K): CB 33.841 33.841 32.656 1.185 RESID 115 (K): H 7.271 7.271 7.794 -0.523 RESID 116 (A): N 119.801 119.801 120.441 -0.640 RESID 116 (A): HA 4.230 4.230 4.247 -0.017 RESID 116 (A): C 177.698 177.698 177.468 0.230 RESID 116 (A): CA 52.748 52.748 52.834 -0.086 RESID 116 (A): CB 17.635 17.635 19.154 -1.520 RESID 116 (A): H 7.943 7.943 7.450 0.493 RESID 117 (D): N 116.229 116.229 120.497 -4.268 RESID 117 (D): HA 4.632 4.632 4.531 0.101 RESID 117 (D): C 175.970 175.970 175.932 0.038 RESID 117 (D): CA 53.535 53.535 54.268 -0.733 RESID 117 (D): CB 38.793 38.793 39.791 -0.998 RESID 117 (D): H 7.102 7.102 7.653 -0.551 RESID 118 (A): N 132.601 132.601 128.214 4.387 RESID 118 (A): HA 4.300 4.300 4.107 0.193 RESID 118 (A): C 178.650 178.650 178.191 0.459 RESID 118 (A): CA 54.661 54.661 54.350 0.311 RESID 118 (A): CB 19.661 19.661 19.284 0.377 RESID 118 (A): H 7.869 7.869 8.057 -0.188 RESID 119 (N): N 111.655 111.655 114.628 -2.973 RESID 119 (N): HA 4.820 4.820 4.637 0.183 RESID 119 (N): C 176.680 176.680 176.201 0.479 RESID 119 (N): CA 51.622 51.622 52.083 -0.461 RESID 119 (N): CB 37.365 37.365 37.388 -0.023 RESID 119 (N): H 7.840 7.840 7.982 -0.142 RESID 120 (G): N 109.069 109.069 107.677 1.392 RESID 120 (G): C 174.920 174.920 175.211 -0.291 RESID 120 (G): CA 47.346 47.346 46.702 0.644 RESID 120 (G): H 7.453 7.453 7.455 -0.002 RESID 121 (D): N 118.335 118.335 118.751 -0.416 RESID 121 (D): HA 4.460 4.460 4.284 0.176 RESID 121 (D): C 176.890 176.890 177.121 -0.231 RESID 121 (D): CA 53.423 53.423 53.513 -0.090 RESID 121 (D): CB 40.256 40.256 39.966 0.290 RESID 121 (D): H 7.834 7.834 8.235 -0.401 RESID 122 (G): N 111.496 111.496 106.934 4.562 RESID 122 (G): C 173.120 173.120 173.017 0.103 RESID 122 (G): CA 45.095 45.095 45.427 -0.332 RESID 122 (G): H 9.910 9.910 8.035 1.875 RESID 123 (Y): N 125.275 125.275 114.725 10.550 RESID 123 (Y): HA 5.420 5.420 5.684 -0.264 RESID 123 (Y): C 175.150 175.150 173.835 1.315 RESID 123 (Y): CA 54.886 54.886 55.136 -0.250 RESID 123 (Y): CB 41.606 41.606 41.315 0.291 RESID 123 (Y): H 7.739 7.739 7.584 0.155 RESID 124 (I): N 125.275 125.275 117.709 7.566 RESID 124 (I): HA 5.280 5.280 5.254 0.026 RESID 124 (I): C 178.460 178.460 175.484 2.976 RESID 124 (I): CA 58.937 58.937 59.575 -0.638 RESID 124 (I): CB 37.217 37.217 41.068 -3.850 RESID 124 (I): H 9.549 9.549 9.062 0.487 RESID 125 (T): N 118.691 118.691 120.452 -1.761 RESID 125 (T): HA 4.880 4.880 5.143 -0.263 RESID 125 (T): C 175.360 175.360 176.077 -0.717 RESID 125 (T): CA 61.076 61.076 60.624 0.452 RESID 125 (T): CB 71.092 71.092 70.809 0.283 RESID 125 (T): H 8.799 8.799 8.319 0.480 RESID 126 (L): N 124.169 124.169 121.479 2.690 RESID 126 (L): HA 3.330 3.330 2.889 0.441 RESID 126 (L): C 177.890 177.890 178.643 -0.753 RESID 126 (L): CA 58.825 58.825 59.353 -0.528 RESID 126 (L): CB 40.368 40.368 41.192 -0.824 RESID 126 (L): H 8.823 8.823 8.288 0.535 RESID 127 (E): N 115.092 115.092 118.931 -3.839 RESID 127 (E): HA 3.880 3.880 3.817 0.063 RESID 127 (E): C 180.020 180.020 178.737 1.283 RESID 127 (E): CA 60.625 60.625 59.146 1.479 RESID 127 (E): CB 29.227 29.227 28.623 0.604 RESID 127 (E): H 8.405 8.405 8.327 0.078 RESID 128 (E): N 117.664 117.664 119.076 -1.412 RESID 128 (E): HA 4.130 4.130 3.593 0.537 RESID 128 (E): C 179.790 179.790 178.540 1.250 RESID 128 (E): CA 58.712 58.712 58.618 0.094 RESID 128 (E): CB 29.789 29.789 29.242 0.547 RESID 128 (E): H 7.327 7.327 7.970 -0.643 RESID 129 (F): N 122.042 122.042 119.781 2.261 RESID 129 (F): HA 4.320 4.320 4.193 0.127 RESID 129 (F): C 176.690 176.690 177.842 -1.152 RESID 129 (F): CA 61.638 61.638 61.107 0.531 RESID 129 (F): CB 40.256 40.256 39.048 1.208 RESID 129 (F): H 8.735 8.735 8.053 0.682 RESID 130 (L): N 113.133 113.133 117.328 -4.195 RESID 130 (L): HA 4.490 4.490 4.089 0.401 RESID 130 (L): C 177.860 177.860 177.544 0.316 RESID 130 (L): CA 57.024 57.024 57.046 -0.022 RESID 130 (L): CB 41.156 41.156 41.847 -0.691 RESID 130 (L): H 8.119 8.119 7.772 0.347 RESID 131 (E): N 116.192 116.192 117.643 -1.451 RESID 131 (E): HA 4.430 4.430 4.082 0.348 RESID 131 (E): C 176.500 176.500 176.995 -0.495 RESID 131 (E): CA 55.786 55.786 57.541 -1.755 RESID 131 (E): CB 29.002 29.002 30.023 -1.021 RESID 131 (E): H 7.227 7.227 7.379 -0.152 RESID 132 (F): N 122.921 122.921 119.824 3.097 RESID 132 (F): HA 4.470 4.470 4.789 -0.319 RESID 132 (F): C 173.890 173.890 174.518 -0.628 RESID 132 (F): CA 57.924 57.924 55.456 2.468 RESID 132 (F): CB 39.918 39.918 37.350 2.568 RESID 132 (F): H 7.755 7.755 7.022 0.733 RESID 133 (S): N 119.771 119.771 117.527 2.244 RESID 133 (S): HA 4.140 4.140 4.703 -0.563 RESID 133 (S): C 171.930 171.930 173.055 -1.125 RESID 133 (S): CA 56.687 56.687 58.536 -1.849 RESID 133 (S): CB 64.339 64.339 64.158 0.181 RESID 133 (S): H 6.882 6.882 8.329 -1.447 N HA C CA CB H RESID 69 (D): -0.508 0.093 0.009 -1.164 1.020 0.085 RESID 70 (L): 1.111 -0.082 -0.974 2.001 -1.190 0.470 RESID 71 (S): -2.140 -0.173 0.097 1.009 0.168 0.550 RESID 72 (D): -2.089 0.088 1.333 -1.477 -1.653 -1.383 RESID 73 (D): 7.212 0.319 0.941 1.238 0.426 0.049 RESID 74 (K): -1.114 0.481 -0.288 -2.176 2.498 0.614 RESID 75 (I): -2.926 0.354 -1.553 -2.449 1.414 -0.612 RESID 76 (G): 0.993 ----- -1.127 0.770 ----- 0.474 RESID 77 (L): -2.887 0.197 0.302 0.670 0.769 0.187 RESID 78 (K): -0.331 0.138 0.278 -0.121 0.658 -0.037 RESID 79 (V): -1.358 -0.012 -2.954 0.059 2.259 0.058 RESID 80 (L): -0.554 0.088 -1.143 1.107 0.507 0.145 RESID 81 (F): -1.413 0.598 -0.443 2.305 0.701 0.176 RESID 82 (K): -4.134 0.309 -0.067 -1.377 -0.524 -0.874 RESID 83 (L): -2.992 0.132 1.188 -0.455 -0.925 -0.660 RESID 84 (M): 3.747 -0.455 0.832 -0.646 1.865 -0.427 RESID 85 (D): -2.669 -0.376 1.802 -0.291 -1.306 -0.363 RESID 86 (V): -0.638 -0.042 1.936 1.304 -0.103 -0.272 RESID 87 (D): -2.066 0.083 0.481 -0.556 -0.219 -0.216 RESID 88 (G): -0.494 ----- -0.179 0.948 ----- -0.333 RESID 89 (D): 1.252 -0.102 0.497 -1.499 -0.974 0.188 RESID 90 (G): 6.067 ----- 0.833 1.770 ----- 1.739 RESID 91 (K): 0.700 -1.088 -0.875 -0.013 5.983 0.190 RESID 92 (L): 2.696 0.415 0.817 -0.012 -3.665 0.190 RESID 93 (T): -3.120 -0.139 -0.212 5.288 1.337 0.118 RESID 94 (K): -3.314 0.574 -4.034 -1.333 9.969 1.009 RESID 95 (E): 2.237 0.252 0.339 0.622 0.551 -0.077 RESID 96 (E): 1.819 0.231 1.530 0.809 1.084 0.486 RESID 97 (V): 0.489 -0.018 -0.789 0.235 1.781 -0.502 RESID 98 (T): -0.629 0.191 0.539 0.280 0.706 0.895 RESID 99 (S): -2.880 -0.067 -0.232 -0.619 -0.014 0.553 RESID 100 (F): 1.856 -0.242 -2.253 6.105 1.137 -1.316 RESID 101 (F): -5.472 -0.211 0.767 6.824 -1.107 -1.020 RESID 102 (K): -0.027 -0.005 1.312 0.761 0.290 0.426 RESID 103 (K): 2.769 -0.142 -0.580 0.627 -0.780 -0.133 RESID 104 (H): -0.596 0.176 -0.842 0.607 0.784 -1.537 RESID 105 (G): 1.887 ----- 0.404 1.520 ----- -0.287 RESID 106 (I): -5.969 0.753 0.264 -2.339 -0.113 -0.036 RESID 107 (E): -3.195 -0.378 -0.099 2.521 1.071 -0.334 RESID 108 (K): -3.898 0.208 0.384 -0.569 1.157 0.353 RESID 109 (V): 2.182 0.439 1.150 0.319 2.995 0.129 RESID 110 (A): -0.367 -0.348 -0.518 0.680 0.975 -0.143 RESID 111 (E): -3.853 -0.074 -0.217 0.297 -1.008 -0.212 RESID 112 (Q): -1.716 0.137 ----- 0.304 0.782 -0.838 RESID 113 (V): -0.228 0.061 0.077 1.121 -0.347 -0.465 RESID 114 (M): -2.993 0.377 2.144 -1.610 -1.248 -0.081 RESID 115 (K): 2.930 0.250 -1.014 3.386 1.185 -0.523 RESID 116 (A): -0.640 -0.017 0.230 -0.086 -1.520 0.493 RESID 117 (D): -4.268 0.101 0.038 -0.733 -0.998 -0.551 RESID 118 (A): 4.387 0.193 0.459 0.311 0.377 -0.188 RESID 119 (N): -2.973 0.183 0.479 -0.461 -0.023 -0.142 RESID 120 (G): 1.392 ----- -0.291 0.644 ----- -0.002 RESID 121 (D): -0.416 0.176 -0.231 -0.090 0.290 -0.401 RESID 122 (G): 4.562 ----- 0.103 -0.332 ----- 1.875 RESID 123 (Y): 10.550 -0.264 1.315 -0.250 0.291 0.155 RESID 124 (I): 7.566 0.026 2.976 -0.638 -3.850 0.487 RESID 125 (T): -1.761 -0.263 -0.717 0.452 0.283 0.480 RESID 126 (L): 2.690 0.441 -0.753 -0.528 -0.824 0.535 RESID 127 (E): -3.839 0.063 1.283 1.479 0.604 0.078 RESID 128 (E): -1.412 0.537 1.250 0.094 0.547 -0.643 RESID 129 (F): 2.261 0.127 -1.152 0.531 1.208 0.682 RESID 130 (L): -4.195 0.401 0.316 -0.022 -0.691 0.347 RESID 131 (E): -1.451 0.348 -0.495 -1.755 -1.021 -0.152 RESID 132 (F): 3.097 -0.319 -0.628 2.468 2.568 0.733 RESID 133 (S): 2.244 -0.563 -1.125 -1.849 0.181 -1.447 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 66 Average Difference: 0.197 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 69 Average Difference: -0.102 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 64 Average Difference: -0.046 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.761 ppm Count: 66 Average Difference: -0.380 +/- 1.733 ppm DATA CS_STAT_INFO CB RMS: 1.976 ppm Count: 60 Average Difference: -0.450 +/- 1.940 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 66 Average Difference: 0.028 +/- 0.644 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.222 -4.384 RESID 68 (Q): HA 4.410 4.410 4.378 0.032 RESID 68 (Q): CA 54.661 54.661 55.646 -0.985 RESID 68 (Q): CB 29.902 29.902 29.212 0.690 RESID 68 (Q): H 7.541 7.541 8.063 -0.522 RESID 69 (D): N 122.499 122.499 123.310 -0.811 RESID 69 (D): HA 4.720 4.720 4.612 0.108 RESID 69 (D): C 176.940 176.940 176.883 0.057 RESID 69 (D): CA 53.310 53.310 54.248 -0.938 RESID 69 (D): CB 42.394 42.394 41.392 1.002 RESID 69 (D): H 8.592 8.592 8.554 0.038 RESID 70 (L): N 125.492 125.492 125.373 0.119 RESID 70 (L): HA 4.182 4.182 4.209 -0.027 RESID 70 (L): C 176.300 176.300 177.333 -1.033 RESID 70 (L): CA 57.024 57.024 55.643 1.381 RESID 70 (L): CB 41.719 41.719 42.831 -1.112 RESID 70 (L): H 8.773 8.773 8.241 0.532 RESID 71 (S): N 112.915 112.915 115.508 -2.593 RESID 71 (S): HA 4.360 4.360 4.526 -0.166 RESID 71 (S): C 174.400 174.400 174.112 0.288 RESID 71 (S): CA 58.712 58.712 57.843 0.869 RESID 71 (S): CB 64.114 64.114 64.340 -0.226 RESID 71 (S): H 8.622 8.622 8.167 0.455 RESID 72 (D): N 124.071 124.071 125.428 -1.357 RESID 72 (D): HA 4.520 4.520 4.405 0.115 RESID 72 (D): C 178.350 178.350 177.199 1.151 RESID 72 (D): CA 54.436 54.436 55.462 -1.026 RESID 72 (D): CB 40.368 40.368 41.785 -1.417 RESID 72 (D): H 7.336 7.336 8.631 -1.295 RESID 73 (D): N 128.287 128.287 121.523 6.764 RESID 73 (D): HA 4.620 4.620 4.293 0.327 RESID 73 (D): C 178.210 178.210 177.481 0.729 RESID 73 (D): CA 58.375 58.375 56.848 1.527 RESID 73 (D): CB 41.381 41.381 40.779 0.602 RESID 73 (D): H 8.795 8.795 8.749 0.046 RESID 74 (K): N 117.169 117.169 118.356 -1.187 RESID 74 (K): HA 4.740 4.740 4.285 0.455 RESID 74 (K): C 177.320 177.320 177.713 -0.393 RESID 74 (K): CA 54.998 54.998 57.080 -2.082 RESID 74 (K): CB 33.616 33.616 31.127 2.489 RESID 74 (K): H 8.728 8.728 8.086 0.642 RESID 75 (I): N 119.472 119.472 121.331 -1.859 RESID 75 (I): HA 4.120 4.120 3.700 0.420 RESID 75 (I): C 175.620 175.620 176.987 -1.367 RESID 75 (I): CA 62.088 62.088 64.762 -2.674 RESID 75 (I): CB 39.243 39.243 37.783 1.460 RESID 75 (I): H 8.196 8.196 8.802 -0.606 RESID 76 (G): N 108.770 108.770 107.914 0.856 RESID 76 (G): C 174.780 174.780 175.988 -1.208 RESID 76 (G): CA 48.246 48.246 47.531 0.715 RESID 76 (G): H 8.632 8.632 8.150 0.482 RESID 77 (L): N 120.431 120.431 123.337 -2.906 RESID 77 (L): HA 4.380 4.380 4.230 0.150 RESID 77 (L): C 179.100 179.100 178.904 0.196 RESID 77 (L): CA 58.262 58.262 57.819 0.443 RESID 77 (L): CB 42.732 42.732 42.056 0.676 RESID 77 (L): H 7.553 7.553 7.421 0.132 RESID 78 (K): N 118.942 118.942 119.429 -0.487 RESID 78 (K): HA 4.100 4.100 4.028 0.072 RESID 78 (K): C 179.440 179.440 179.210 0.230 RESID 78 (K): CA 59.950 59.950 60.297 -0.347 RESID 78 (K): CB 32.940 32.940 32.396 0.544 RESID 78 (K): H 7.986 7.986 8.071 -0.085 RESID 79 (V): N 118.826 118.826 120.106 -1.280 RESID 79 (V): HA 3.690 3.690 3.689 0.001 RESID 79 (V): C 175.280 175.280 178.058 -2.778 RESID 79 (V): CA 66.590 66.590 66.587 0.003 RESID 79 (V): CB 33.503 33.503 31.493 2.010 RESID 79 (V): H 8.421 8.421 8.319 0.102 RESID 80 (L): N 119.941 119.941 120.256 -0.315 RESID 80 (L): HA 3.960 3.960 3.829 0.131 RESID 80 (L): C 177.680 177.680 178.584 -0.904 RESID 80 (L): CA 59.838 59.838 58.841 0.997 RESID 80 (L): CB 42.169 42.169 41.794 0.375 RESID 80 (L): H 8.285 8.285 8.044 0.241 RESID 81 (F): N 117.668 117.668 118.776 -1.108 RESID 81 (F): HA 4.120 4.120 3.587 0.533 RESID 81 (F): C 176.900 176.900 177.361 -0.461 RESID 81 (F): CA 63.777 63.777 61.391 2.386 RESID 81 (F): CB 39.243 39.243 38.256 0.987 RESID 81 (F): H 8.378 8.378 8.109 0.269 RESID 82 (K): N 115.480 115.480 119.679 -4.199 RESID 82 (K): HA 4.060 4.060 3.826 0.234 RESID 82 (K): C 179.290 179.290 179.364 -0.074 RESID 82 (K): CA 57.924 57.924 59.406 -1.482 RESID 82 (K): CB 32.040 32.040 32.519 -0.479 RESID 82 (K): H 7.193 7.193 8.049 -0.856 RESID 83 (L): N 117.939 117.939 120.654 -2.715 RESID 83 (L): HA 4.080 4.080 3.960 0.120 RESID 83 (L): C 179.200 179.200 178.024 1.176 RESID 83 (L): CA 56.912 56.912 57.381 -0.469 RESID 83 (L): CB 41.268 41.268 42.166 -0.898 RESID 83 (L): H 7.820 7.820 8.346 -0.526 RESID 84 (M): N 115.860 115.860 112.295 3.565 RESID 84 (M): HA 3.650 3.650 4.151 -0.501 RESID 84 (M): C 177.300 177.300 176.584 0.716 RESID 84 (M): CA 56.011 56.011 57.080 -1.069 RESID 84 (M): CB 33.728 33.728 31.921 1.807 RESID 84 (M): H 7.235 7.235 7.382 -0.147 RESID 85 (D): N 119.176 119.176 121.862 -2.686 RESID 85 (D): HA 4.490 4.490 4.826 -0.336 RESID 85 (D): C 178.260 178.260 176.722 1.538 RESID 85 (D): CA 52.523 52.523 53.538 -1.015 RESID 85 (D): CB 38.342 38.342 39.753 -1.411 RESID 85 (D): H 7.355 7.355 7.832 -0.477 RESID 86 (V): N 122.922 122.922 120.511 2.411 RESID 86 (V): HA 3.800 3.800 3.731 0.069 RESID 86 (V): C 177.600 177.600 176.070 1.530 RESID 86 (V): CA 65.690 65.690 64.844 0.846 RESID 86 (V): CB 32.040 32.040 31.410 0.630 RESID 86 (V): H 7.643 7.643 7.594 0.049 RESID 87 (D): N 115.678 115.678 116.405 -0.727 RESID 87 (D): HA 4.620 4.620 4.514 0.106 RESID 87 (D): C 177.810 177.810 177.597 0.213 RESID 87 (D): CA 52.973 52.973 53.362 -0.390 RESID 87 (D): CB 39.580 39.580 39.827 -0.247 RESID 87 (D): H 7.649 7.649 7.756 -0.107 RESID 88 (G): N 108.707 108.707 109.184 -0.477 RESID 88 (G): C 174.860 174.860 175.021 -0.161 RESID 88 (G): CA 47.458 47.458 46.523 0.935 RESID 88 (G): H 7.591 7.591 7.955 -0.364 RESID 89 (D): N 119.699 119.699 118.431 1.268 RESID 89 (D): HA 4.462 4.462 4.547 -0.085 RESID 89 (D): C 177.780 177.780 177.614 0.166 RESID 89 (D): CA 51.847 51.847 53.522 -1.675 RESID 89 (D): CB 40.031 40.031 41.200 -1.169 RESID 89 (D): H 8.023 8.023 7.866 0.157 RESID 90 (G): N 113.310 113.310 108.057 5.253 RESID 90 (G): C 174.210 174.210 173.438 0.772 RESID 90 (G): CA 47.571 47.571 45.753 1.818 RESID 90 (G): H 10.547 10.547 8.893 1.654 RESID 91 (K): N 118.427 118.427 118.121 0.306 RESID 91 (K): HA 4.470 4.470 5.253 -0.783 RESID 91 (K): C 174.360 174.360 175.125 -0.765 RESID 91 (K): CA 54.661 54.661 54.629 0.032 RESID 91 (K): CB 42.056 42.056 35.658 6.398 RESID 91 (K): H 7.900 7.900 7.650 0.250 RESID 92 (L): N 124.021 124.021 123.585 0.436 RESID 92 (L): HA 5.460 5.460 4.869 0.591 RESID 92 (L): C 177.570 177.570 176.090 1.480 RESID 92 (L): CA 53.198 53.198 54.119 -0.921 RESID 92 (L): CB 42.844 42.844 44.544 -1.700 RESID 92 (L): H 9.473 9.473 9.419 0.054 RESID 93 (T): N 113.350 113.350 117.414 -4.064 RESID 93 (T): HA 4.820 4.820 4.755 0.065 RESID 93 (T): C 175.360 175.360 175.392 -0.032 RESID 93 (T): CA 66.703 66.703 60.501 6.202 RESID 93 (T): CB 71.767 71.767 70.609 1.158 RESID 93 (T): H 8.520 8.520 8.356 0.164 RESID 94 (K): N 121.340 121.340 126.568 -5.228 RESID 94 (K): HA 4.350 4.350 3.830 0.520 RESID 94 (K): C 174.423 174.423 178.408 -3.985 RESID 94 (K): CA 59.838 59.838 61.100 -1.262 RESID 94 (K): CB 42.281 42.281 32.570 9.711 RESID 94 (K): H 9.155 9.155 8.421 0.734 RESID 95 (E): N 119.826 119.826 117.350 2.476 RESID 95 (E): HA 4.230 4.230 3.984 0.246 RESID 95 (E): C 179.560 179.560 178.634 0.926 RESID 95 (E): CA 60.400 60.400 59.282 1.118 RESID 95 (E): CB 29.452 29.452 29.268 0.184 RESID 95 (E): H 8.571 8.571 8.582 -0.011 RESID 96 (E): N 121.545 121.545 119.977 1.568 RESID 96 (E): HA 4.080 4.080 3.805 0.275 RESID 96 (E): C 180.250 180.250 178.646 1.604 RESID 96 (E): CA 59.950 59.950 58.652 1.298 RESID 96 (E): CB 30.127 30.127 29.171 0.956 RESID 96 (E): H 7.881 7.881 7.683 0.198 RESID 97 (V): N 119.926 119.926 119.860 0.066 RESID 97 (V): HA 3.730 3.730 3.786 -0.056 RESID 97 (V): C 177.850 177.850 177.975 -0.125 RESID 97 (V): CA 66.928 66.928 66.532 0.396 RESID 97 (V): CB 33.053 33.053 32.035 1.018 RESID 97 (V): H 8.241 8.241 8.396 -0.155 RESID 98 (T): N 114.169 114.169 116.166 -1.997 RESID 98 (T): HA 4.330 4.330 4.146 0.184 RESID 98 (T): C 177.230 177.230 176.651 0.579 RESID 98 (T): CA 67.040 67.040 67.019 0.021 RESID 98 (T): CB 68.953 68.953 68.721 0.232 RESID 98 (T): H 8.784 8.784 7.758 1.026 RESID 99 (S): N 115.706 115.706 118.344 -2.638 RESID 99 (S): HA 4.250 4.250 4.373 -0.123 RESID 99 (S): C 176.860 176.860 176.850 0.010 RESID 99 (S): CA 61.413 61.413 61.827 -0.414 RESID 99 (S): CB 63.101 63.101 63.043 0.058 RESID 99 (S): H 8.294 8.294 7.578 0.716 RESID 100 (F): N 122.105 122.105 120.413 1.692 RESID 100 (F): HA 4.120 4.120 4.331 -0.211 RESID 100 (F): C 176.640 176.640 178.743 -2.103 RESID 100 (F): CA 64.902 64.902 58.666 6.236 RESID 100 (F): CB 39.243 39.243 38.277 0.966 RESID 100 (F): H 7.377 7.377 8.695 -1.318 RESID 101 (F): N 114.654 114.654 119.770 -5.116 RESID 101 (F): HA 4.170 4.170 4.461 -0.291 RESID 101 (F): C 178.390 178.390 177.531 0.859 RESID 101 (F): CA 67.716 67.716 60.545 7.171 RESID 101 (F): CB 38.342 38.342 39.528 -1.186 RESID 101 (F): H 7.755 7.755 8.378 -0.623 RESID 102 (K): N 120.231 120.231 119.953 0.278 RESID 102 (K): HA 4.154 4.154 4.082 0.072 RESID 102 (K): C 180.360 180.360 178.347 2.013 RESID 102 (K): CA 60.063 60.063 59.384 0.679 RESID 102 (K): CB 32.265 32.265 32.022 0.243 RESID 102 (K): H 8.570 8.570 8.124 0.446 RESID 103 (K): N 121.298 121.298 117.099 4.199 RESID 103 (K): HA 3.980 3.980 4.086 -0.106 RESID 103 (K): C 177.621 177.621 178.587 -0.966 RESID 103 (K): CA 59.050 59.050 58.321 0.729 RESID 103 (K): CB 31.140 31.140 32.065 -0.925 RESID 103 (K): H 7.551 7.551 7.528 0.023 RESID 104 (H): N 114.009 114.009 114.626 -0.617 RESID 104 (H): HA 4.670 4.670 4.619 0.051 RESID 104 (H): C 175.069 175.069 176.050 -0.981 RESID 104 (H): CA 56.687 56.687 56.794 -0.107 RESID 104 (H): CB 31.703 31.703 30.876 0.827 RESID 104 (H): H 6.585 6.585 8.195 -1.610 RESID 105 (G): N 108.817 108.817 107.422 1.395 RESID 105 (G): C 174.800 174.800 174.353 0.447 RESID 105 (G): CA 47.008 47.008 45.314 1.694 RESID 105 (G): H 7.737 7.737 8.113 -0.376 RESID 106 (I): N 116.797 116.797 122.621 -5.824 RESID 106 (I): HA 4.830 4.830 4.267 0.563 RESID 106 (I): C 176.270 176.270 176.006 0.264 RESID 106 (I): CA 59.388 59.388 59.014 0.374 RESID 106 (I): CB 38.455 38.455 37.269 1.186 RESID 106 (I): H 7.939 7.939 8.106 -0.167 RESID 107 (E): N 123.176 123.176 127.677 -4.501 RESID 107 (E): HA 3.970 3.970 4.284 -0.314 RESID 107 (E): C 178.350 178.350 177.952 0.398 RESID 107 (E): CA 60.063 60.063 57.279 2.784 RESID 107 (E): CB 30.802 30.802 29.961 0.841 RESID 107 (E): H 8.578 8.578 9.016 -0.438 RESID 108 (K): N 117.642 117.642 120.852 -3.210 RESID 108 (K): HA 4.176 4.176 4.033 0.143 RESID 108 (K): C 178.580 178.580 177.605 0.975 RESID 108 (K): CA 58.487 58.487 58.695 -0.208 RESID 108 (K): CB 32.940 32.940 31.766 1.174 RESID 108 (K): H 8.682 8.682 8.245 0.437 RESID 109 (V): N 120.354 120.354 119.301 1.053 RESID 109 (V): HA 3.690 3.690 3.443 0.247 RESID 109 (V): C 177.630 177.630 177.126 0.504 RESID 109 (V): CA 65.015 65.015 64.746 0.269 RESID 109 (V): CB 33.841 33.841 30.621 3.220 RESID 109 (V): H 7.819 7.819 7.307 0.512 RESID 110 (A): N 121.172 121.172 121.984 -0.812 RESID 110 (A): HA 3.670 3.670 4.010 -0.340 RESID 110 (A): C 178.890 178.890 179.431 -0.541 RESID 110 (A): CA 55.786 55.786 55.538 0.248 RESID 110 (A): CB 19.211 19.211 18.256 0.955 RESID 110 (A): H 7.781 7.781 7.977 -0.196 RESID 111 (E): N 114.497 114.497 118.599 -4.102 RESID 111 (E): HA 3.990 3.990 4.125 -0.135 RESID 111 (E): C 178.930 178.930 179.211 -0.281 RESID 111 (E): CA 59.050 59.050 58.780 0.270 RESID 111 (E): CB 28.326 28.326 29.370 -1.044 RESID 111 (E): H 7.502 7.502 7.826 -0.324 RESID 112 (Q): N 117.169 117.169 119.148 -1.979 RESID 112 (Q): HA 4.120 4.120 4.228 -0.108 RESID 112 (Q): CA 58.262 58.262 58.901 -0.639 RESID 112 (Q): CB 29.114 29.114 29.167 -0.053 RESID 112 (Q): H 7.078 7.078 8.147 -1.069 RESID 113 (V): N 120.237 120.237 120.523 -0.286 RESID 113 (V): HA 3.460 3.460 3.455 0.005 RESID 113 (V): C 177.560 177.560 177.515 0.045 RESID 113 (V): CA 66.027 66.027 65.099 0.928 RESID 113 (V): CB 31.027 31.027 31.470 -0.443 RESID 113 (V): H 7.682 7.682 8.550 -0.868 RESID 114 (M): N 113.668 113.668 116.928 -3.260 RESID 114 (M): HA 4.560 4.560 4.192 0.368 RESID 114 (M): C 179.490 179.490 177.424 2.066 RESID 114 (M): CA 56.236 56.236 57.554 -1.318 RESID 114 (M): CB 31.140 31.140 32.323 -1.183 RESID 114 (M): H 7.597 7.597 7.744 -0.147 RESID 115 (K): N 119.095 119.095 115.789 3.306 RESID 115 (K): HA 4.460 4.460 4.255 0.205 RESID 115 (K): C 176.750 176.750 178.030 -1.280 RESID 115 (K): CA 60.063 60.063 57.025 3.038 RESID 115 (K): CB 33.841 33.841 32.614 1.227 RESID 115 (K): H 7.271 7.271 7.820 -0.549 RESID 116 (A): N 119.801 119.801 121.289 -1.488 RESID 116 (A): HA 4.230 4.230 4.356 -0.126 RESID 116 (A): C 177.698 177.698 177.539 0.159 RESID 116 (A): CA 52.748 52.748 52.700 0.048 RESID 116 (A): CB 17.635 17.635 19.468 -1.833 RESID 116 (A): H 7.943 7.943 7.791 0.152 RESID 117 (D): N 116.229 116.229 120.718 -4.489 RESID 117 (D): HA 4.632 4.632 4.607 0.025 RESID 117 (D): C 175.970 175.970 176.093 -0.123 RESID 117 (D): CA 53.535 53.535 53.390 0.145 RESID 117 (D): CB 38.793 38.793 39.484 -0.691 RESID 117 (D): H 7.102 7.102 7.522 -0.420 RESID 118 (A): N 132.601 132.601 127.926 4.675 RESID 118 (A): HA 4.300 4.300 4.107 0.193 RESID 118 (A): C 178.650 178.650 177.687 0.963 RESID 118 (A): CA 54.661 54.661 54.407 0.253 RESID 118 (A): CB 19.661 19.661 19.127 0.534 RESID 118 (A): H 7.869 7.869 7.809 0.060 RESID 119 (N): N 111.655 111.655 114.759 -3.104 RESID 119 (N): HA 4.820 4.820 4.597 0.223 RESID 119 (N): C 176.680 176.680 176.434 0.246 RESID 119 (N): CA 51.622 51.622 52.059 -0.437 RESID 119 (N): CB 37.365 37.365 37.274 0.091 RESID 119 (N): H 7.840 7.840 7.803 0.037 RESID 120 (G): N 109.069 109.069 108.417 0.652 RESID 120 (G): C 174.920 174.920 174.923 -0.003 RESID 120 (G): CA 47.346 47.346 46.312 1.034 RESID 120 (G): H 7.453 7.453 7.644 -0.191 RESID 121 (D): N 118.335 118.335 118.590 -0.255 RESID 121 (D): HA 4.460 4.460 4.125 0.336 RESID 121 (D): C 176.890 176.890 177.537 -0.647 RESID 121 (D): CA 53.423 53.423 53.959 -0.536 RESID 121 (D): CB 40.256 40.256 40.180 0.076 RESID 121 (D): H 7.834 7.834 7.652 0.182 RESID 122 (G): N 111.496 111.496 106.181 5.315 RESID 122 (G): C 173.120 173.120 173.137 -0.017 RESID 122 (G): CA 45.095 45.095 45.383 -0.288 RESID 122 (G): H 9.910 9.910 8.502 1.408 RESID 123 (Y): N 125.275 125.275 113.991 11.284 RESID 123 (Y): HA 5.420 5.420 5.631 -0.211 RESID 123 (Y): C 175.150 175.150 173.810 1.340 RESID 123 (Y): CA 54.886 54.886 55.015 -0.129 RESID 123 (Y): CB 41.606 41.606 41.208 0.398 RESID 123 (Y): H 7.739 7.739 7.270 0.469 RESID 124 (I): N 125.275 125.275 117.113 8.162 RESID 124 (I): HA 5.280 5.280 5.060 0.220 RESID 124 (I): C 178.460 178.460 174.988 3.472 RESID 124 (I): CA 58.937 58.937 59.917 -0.980 RESID 124 (I): CB 37.217 37.217 41.058 -3.841 RESID 124 (I): H 9.549 9.549 8.908 0.641 RESID 125 (T): N 118.691 118.691 121.254 -2.563 RESID 125 (T): HA 4.880 4.880 5.166 -0.286 RESID 125 (T): C 175.360 175.360 175.994 -0.634 RESID 125 (T): CA 61.076 61.076 60.044 1.032 RESID 125 (T): CB 71.092 71.092 70.548 0.544 RESID 125 (T): H 8.799 8.799 8.553 0.246 RESID 126 (L): N 124.169 124.169 121.601 2.568 RESID 126 (L): HA 3.330 3.330 3.695 -0.365 RESID 126 (L): C 177.890 177.890 178.898 -1.008 RESID 126 (L): CA 58.825 58.825 59.851 -1.026 RESID 126 (L): CB 40.368 40.368 41.528 -1.160 RESID 126 (L): H 8.823 8.823 8.611 0.212 RESID 127 (E): N 115.092 115.092 119.075 -3.983 RESID 127 (E): HA 3.880 3.880 3.917 -0.037 RESID 127 (E): C 180.020 180.020 178.878 1.142 RESID 127 (E): CA 60.625 60.625 59.655 0.970 RESID 127 (E): CB 29.227 29.227 28.995 0.232 RESID 127 (E): H 8.405 8.405 8.495 -0.090 RESID 128 (E): N 117.664 117.664 119.152 -1.488 RESID 128 (E): HA 4.130 4.130 4.010 0.120 RESID 128 (E): C 179.790 179.790 179.145 0.645 RESID 128 (E): CA 58.712 58.712 58.913 -0.201 RESID 128 (E): CB 29.789 29.789 29.333 0.456 RESID 128 (E): H 7.327 7.327 8.062 -0.735 RESID 129 (F): N 122.042 122.042 120.403 1.639 RESID 129 (F): HA 4.320 4.320 4.192 0.128 RESID 129 (F): C 176.690 176.690 177.740 -1.050 RESID 129 (F): CA 61.638 61.638 60.889 0.749 RESID 129 (F): CB 40.256 40.256 38.812 1.444 RESID 129 (F): H 8.735 8.735 8.495 0.240 RESID 130 (L): N 113.133 113.133 119.015 -5.882 RESID 130 (L): HA 4.490 4.490 4.030 0.460 RESID 130 (L): C 177.860 177.860 177.655 0.205 RESID 130 (L): CA 57.024 57.024 57.227 -0.203 RESID 130 (L): CB 41.156 41.156 41.834 -0.678 RESID 130 (L): H 8.119 8.119 7.804 0.315 RESID 131 (E): N 116.192 116.192 117.597 -1.405 RESID 131 (E): HA 4.430 4.430 4.217 0.213 RESID 131 (E): C 176.500 176.500 176.847 -0.347 RESID 131 (E): CA 55.786 55.786 57.665 -1.879 RESID 131 (E): CB 29.002 29.002 30.145 -1.143 RESID 131 (E): H 7.227 7.227 7.413 -0.186 RESID 132 (F): N 122.921 122.921 119.935 2.986 RESID 132 (F): HA 4.470 4.470 4.590 -0.120 RESID 132 (F): C 173.890 173.890 173.763 0.127 RESID 132 (F): CA 57.924 57.924 57.019 0.905 RESID 132 (F): CB 39.918 39.918 38.063 1.855 RESID 132 (F): H 7.755 7.755 7.570 0.185 RESID 133 (S): N 119.771 119.771 117.959 1.812 RESID 133 (S): HA 4.140 4.140 4.570 -0.430 RESID 133 (S): C 171.930 171.930 172.980 -1.050 RESID 133 (S): CA 56.687 56.687 58.374 -1.687 RESID 133 (S): CB 64.339 64.339 63.973 0.366 RESID 133 (S): H 6.882 6.882 8.098 -1.216 N HA C CA CB H RESID 69 (D): -0.811 0.108 0.057 -0.938 1.002 0.038 RESID 70 (L): 0.119 -0.027 -1.033 1.381 -1.112 0.532 RESID 71 (S): -2.593 -0.166 0.288 0.869 -0.226 0.455 RESID 72 (D): -1.357 0.115 1.151 -1.026 -1.417 -1.295 RESID 73 (D): 6.764 0.327 0.729 1.527 0.602 0.046 RESID 74 (K): -1.187 0.455 -0.393 -2.082 2.489 0.642 RESID 75 (I): -1.859 0.420 -1.367 -2.674 1.460 -0.606 RESID 76 (G): 0.856 ----- -1.208 0.715 ----- 0.482 RESID 77 (L): -2.906 0.150 0.196 0.443 0.676 0.132 RESID 78 (K): -0.487 0.072 0.230 -0.347 0.544 -0.085 RESID 79 (V): -1.280 0.001 -2.778 0.003 2.010 0.102 RESID 80 (L): -0.315 0.131 -0.904 0.997 0.375 0.241 RESID 81 (F): -1.108 0.533 -0.461 2.386 0.987 0.269 RESID 82 (K): -4.199 0.234 -0.074 -1.482 -0.479 -0.856 RESID 83 (L): -2.715 0.120 1.176 -0.469 -0.898 -0.526 RESID 84 (M): 3.565 -0.501 0.716 -1.069 1.807 -0.147 RESID 85 (D): -2.686 -0.336 1.538 -1.015 -1.411 -0.477 RESID 86 (V): 2.411 0.069 1.530 0.846 0.630 0.049 RESID 87 (D): -0.727 0.106 0.213 -0.390 -0.247 -0.107 RESID 88 (G): -0.477 ----- -0.161 0.935 ----- -0.364 RESID 89 (D): 1.268 -0.085 0.166 -1.675 -1.169 0.157 RESID 90 (G): 5.253 ----- 0.772 1.818 ----- 1.654 RESID 91 (K): 0.306 -0.783 -0.765 0.032 6.398 0.250 RESID 92 (L): 0.436 0.591 1.480 -0.921 -1.700 0.054 RESID 93 (T): -4.064 0.065 -0.032 6.202 1.158 0.164 RESID 94 (K): -5.228 0.520 -3.985 -1.262 9.711 0.734 RESID 95 (E): 2.476 0.246 0.926 1.118 0.184 -0.011 RESID 96 (E): 1.568 0.275 1.604 1.298 0.956 0.198 RESID 97 (V): 0.066 -0.056 -0.125 0.396 1.018 -0.155 RESID 98 (T): -1.997 0.184 0.579 0.021 0.232 1.026 RESID 99 (S): -2.638 -0.123 0.010 -0.414 0.058 0.716 RESID 100 (F): 1.692 -0.211 -2.103 6.236 0.966 -1.318 RESID 101 (F): -5.116 -0.291 0.859 7.171 -1.186 -0.623 RESID 102 (K): 0.278 0.072 2.013 0.679 0.243 0.446 RESID 103 (K): 4.199 -0.106 -0.966 0.729 -0.925 0.023 RESID 104 (H): -0.617 0.051 -0.981 -0.107 0.827 -1.610 RESID 105 (G): 1.395 ----- 0.447 1.694 ----- -0.376 RESID 106 (I): -5.824 0.563 0.264 0.374 1.186 -0.167 RESID 107 (E): -4.501 -0.314 0.398 2.784 0.841 -0.438 RESID 108 (K): -3.210 0.143 0.975 -0.208 1.174 0.437 RESID 109 (V): 1.053 0.247 0.504 0.269 3.220 0.512 RESID 110 (A): -0.812 -0.340 -0.541 0.248 0.955 -0.196 RESID 111 (E): -4.102 -0.135 -0.281 0.270 -1.044 -0.324 RESID 112 (Q): -1.979 -0.108 ----- -0.639 -0.053 -1.069 RESID 113 (V): -0.286 0.005 0.045 0.928 -0.443 -0.868 RESID 114 (M): -3.260 0.368 2.066 -1.318 -1.183 -0.147 RESID 115 (K): 3.306 0.205 -1.280 3.038 1.227 -0.549 RESID 116 (A): -1.488 -0.126 0.159 0.048 -1.833 0.152 RESID 117 (D): -4.489 0.025 -0.123 0.145 -0.691 -0.420 RESID 118 (A): 4.675 0.193 0.963 0.253 0.534 0.060 RESID 119 (N): -3.104 0.223 0.246 -0.437 0.091 0.037 RESID 120 (G): 0.652 ----- -0.003 1.034 ----- -0.191 RESID 121 (D): -0.255 0.336 -0.647 -0.536 0.076 0.182 RESID 122 (G): 5.315 ----- -0.017 -0.288 ----- 1.408 RESID 123 (Y): 11.284 -0.211 1.340 -0.129 0.398 0.469 RESID 124 (I): 8.162 0.220 3.472 -0.980 -3.841 0.641 RESID 125 (T): -2.563 -0.286 -0.634 1.032 0.544 0.246 RESID 126 (L): 2.568 -0.365 -1.008 -1.026 -1.160 0.212 RESID 127 (E): -3.983 -0.037 1.142 0.970 0.232 -0.090 RESID 128 (E): -1.488 0.120 0.645 -0.201 0.456 -0.735 RESID 129 (F): 1.639 0.128 -1.050 0.749 1.444 0.240 RESID 130 (L): -5.882 0.460 0.205 -0.203 -0.678 0.315 RESID 131 (E): -1.405 0.213 -0.347 -1.879 -1.143 -0.186 RESID 132 (F): 2.986 -0.120 0.127 0.905 1.855 0.185 RESID 133 (S): 1.812 -0.430 -1.050 -1.687 0.366 -1.216 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 66 Average Difference: 0.322 +/- 3.388 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 69 Average Difference: -0.094 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 64 Average Difference: -0.077 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.791 ppm Count: 66 Average Difference: -0.366 +/- 1.766 ppm DATA CS_STAT_INFO CB RMS: 1.916 ppm Count: 60 Average Difference: -0.446 +/- 1.879 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 66 Average Difference: 0.033 +/- 0.599 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.666 -4.828 RESID 68 (Q): HA 4.410 4.410 4.406 0.004 RESID 68 (Q): CA 54.661 54.661 55.539 -0.878 RESID 68 (Q): CB 29.902 29.902 29.285 0.617 RESID 68 (Q): H 7.541 7.541 8.035 -0.494 RESID 69 (D): N 122.499 122.499 124.738 -2.239 RESID 69 (D): HA 4.720 4.720 4.574 0.146 RESID 69 (D): C 176.940 176.940 176.857 0.083 RESID 69 (D): CA 53.310 53.310 54.050 -0.740 RESID 69 (D): CB 42.394 42.394 41.716 0.678 RESID 69 (D): H 8.592 8.592 8.588 0.004 RESID 70 (L): N 125.492 125.492 123.174 2.318 RESID 70 (L): HA 4.182 4.182 4.164 0.018 RESID 70 (L): C 176.300 176.300 177.141 -0.841 RESID 70 (L): CA 57.024 57.024 55.484 1.540 RESID 70 (L): CB 41.719 41.719 42.689 -0.970 RESID 70 (L): H 8.773 8.773 8.284 0.489 RESID 71 (S): N 112.915 112.915 116.037 -3.122 RESID 71 (S): HA 4.360 4.360 4.531 -0.171 RESID 71 (S): C 174.400 174.400 173.941 0.459 RESID 71 (S): CA 58.712 58.712 57.679 1.033 RESID 71 (S): CB 64.114 64.114 64.215 -0.101 RESID 71 (S): H 8.622 8.622 8.075 0.547 RESID 72 (D): N 124.071 124.071 124.650 -0.579 RESID 72 (D): HA 4.520 4.520 4.397 0.123 RESID 72 (D): C 178.350 178.350 176.993 1.357 RESID 72 (D): CA 54.436 54.436 55.866 -1.430 RESID 72 (D): CB 40.368 40.368 41.703 -1.335 RESID 72 (D): H 7.336 7.336 8.646 -1.310 RESID 73 (D): N 128.287 128.287 121.198 7.089 RESID 73 (D): HA 4.620 4.620 4.300 0.320 RESID 73 (D): C 178.210 178.210 177.410 0.800 RESID 73 (D): CA 58.375 58.375 56.883 1.492 RESID 73 (D): CB 41.381 41.381 40.995 0.386 RESID 73 (D): H 8.795 8.795 8.772 0.023 RESID 74 (K): N 117.169 117.169 117.656 -0.487 RESID 74 (K): HA 4.740 4.740 4.255 0.485 RESID 74 (K): C 177.320 177.320 177.699 -0.379 RESID 74 (K): CA 54.998 54.998 56.902 -1.904 RESID 74 (K): CB 33.616 33.616 31.044 2.572 RESID 74 (K): H 8.728 8.728 7.977 0.751 RESID 75 (I): N 119.472 119.472 121.754 -2.282 RESID 75 (I): HA 4.120 4.120 3.707 0.413 RESID 75 (I): C 175.620 175.620 177.305 -1.685 RESID 75 (I): CA 62.088 62.088 63.767 -1.679 RESID 75 (I): CB 39.243 39.243 37.732 1.511 RESID 75 (I): H 8.196 8.196 8.639 -0.443 RESID 76 (G): N 108.770 108.770 107.278 1.492 RESID 76 (G): C 174.780 174.780 175.911 -1.131 RESID 76 (G): CA 48.246 48.246 47.507 0.739 RESID 76 (G): H 8.632 8.632 7.981 0.651 RESID 77 (L): N 120.431 120.431 122.835 -2.404 RESID 77 (L): HA 4.380 4.380 4.185 0.195 RESID 77 (L): C 179.100 179.100 178.734 0.366 RESID 77 (L): CA 58.262 58.262 57.988 0.274 RESID 77 (L): CB 42.732 42.732 42.065 0.667 RESID 77 (L): H 7.553 7.553 7.814 -0.261 RESID 78 (K): N 118.942 118.942 119.257 -0.315 RESID 78 (K): HA 4.100 4.100 4.052 0.048 RESID 78 (K): C 179.440 179.440 179.174 0.266 RESID 78 (K): CA 59.950 59.950 60.132 -0.182 RESID 78 (K): CB 32.940 32.940 32.338 0.602 RESID 78 (K): H 7.986 7.986 8.059 -0.073 RESID 79 (V): N 118.826 118.826 120.243 -1.417 RESID 79 (V): HA 3.690 3.690 3.704 -0.014 RESID 79 (V): C 175.280 175.280 178.361 -3.081 RESID 79 (V): CA 66.590 66.590 66.507 0.083 RESID 79 (V): CB 33.503 33.503 31.277 2.226 RESID 79 (V): H 8.421 8.421 8.172 0.249 RESID 80 (L): N 119.941 119.941 120.763 -0.822 RESID 80 (L): HA 3.960 3.960 3.899 0.061 RESID 80 (L): C 177.680 177.680 178.894 -1.214 RESID 80 (L): CA 59.838 59.838 58.388 1.450 RESID 80 (L): CB 42.169 42.169 41.213 0.956 RESID 80 (L): H 8.285 8.285 8.217 0.068 RESID 81 (F): N 117.668 117.668 119.017 -1.349 RESID 81 (F): HA 4.120 4.120 3.630 0.490 RESID 81 (F): C 176.900 176.900 177.433 -0.533 RESID 81 (F): CA 63.777 63.777 61.501 2.276 RESID 81 (F): CB 39.243 39.243 38.359 0.884 RESID 81 (F): H 8.378 8.378 8.154 0.224 RESID 82 (K): N 115.480 115.480 119.723 -4.243 RESID 82 (K): HA 4.060 4.060 3.867 0.193 RESID 82 (K): C 179.290 179.290 179.388 -0.098 RESID 82 (K): CA 57.924 57.924 59.487 -1.563 RESID 82 (K): CB 32.040 32.040 32.550 -0.510 RESID 82 (K): H 7.193 7.193 8.066 -0.873 RESID 83 (L): N 117.939 117.939 120.653 -2.714 RESID 83 (L): HA 4.080 4.080 3.970 0.110 RESID 83 (L): C 179.200 179.200 178.009 1.191 RESID 83 (L): CA 56.912 56.912 57.389 -0.478 RESID 83 (L): CB 41.268 41.268 42.197 -0.929 RESID 83 (L): H 7.820 7.820 8.386 -0.566 RESID 84 (M): N 115.860 115.860 112.258 3.602 RESID 84 (M): HA 3.650 3.650 4.170 -0.520 RESID 84 (M): C 177.300 177.300 176.529 0.771 RESID 84 (M): CA 56.011 56.011 57.013 -1.002 RESID 84 (M): CB 33.728 33.728 31.952 1.776 RESID 84 (M): H 7.235 7.235 7.434 -0.199 RESID 85 (D): N 119.176 119.176 121.997 -2.821 RESID 85 (D): HA 4.490 4.490 4.832 -0.342 RESID 85 (D): C 178.260 178.260 176.362 1.898 RESID 85 (D): CA 52.523 52.523 53.352 -0.829 RESID 85 (D): CB 38.342 38.342 39.993 -1.651 RESID 85 (D): H 7.355 7.355 7.848 -0.493 RESID 86 (V): N 122.922 122.922 121.099 1.823 RESID 86 (V): HA 3.800 3.800 3.751 0.049 RESID 86 (V): C 177.600 177.600 176.121 1.479 RESID 86 (V): CA 65.690 65.690 64.269 1.421 RESID 86 (V): CB 32.040 32.040 31.394 0.646 RESID 86 (V): H 7.643 7.643 7.757 -0.114 RESID 87 (D): N 115.678 115.678 116.753 -1.075 RESID 87 (D): HA 4.620 4.620 4.514 0.106 RESID 87 (D): C 177.810 177.810 177.636 0.174 RESID 87 (D): CA 52.973 52.973 53.296 -0.323 RESID 87 (D): CB 39.580 39.580 39.877 -0.297 RESID 87 (D): H 7.649 7.649 7.719 -0.070 RESID 88 (G): N 108.707 108.707 109.196 -0.489 RESID 88 (G): C 174.860 174.860 175.049 -0.189 RESID 88 (G): CA 47.458 47.458 46.529 0.929 RESID 88 (G): H 7.591 7.591 7.930 -0.339 RESID 89 (D): N 119.699 119.699 119.317 0.382 RESID 89 (D): HA 4.462 4.462 4.523 -0.061 RESID 89 (D): C 177.780 177.780 178.066 -0.286 RESID 89 (D): CA 51.847 51.847 53.565 -1.718 RESID 89 (D): CB 40.031 40.031 41.183 -1.152 RESID 89 (D): H 8.023 8.023 7.905 0.118 RESID 90 (G): N 113.310 113.310 107.569 5.741 RESID 90 (G): C 174.210 174.210 173.626 0.584 RESID 90 (G): CA 47.571 47.571 45.444 2.127 RESID 90 (G): H 10.547 10.547 8.938 1.609 RESID 91 (K): N 118.427 118.427 117.985 0.442 RESID 91 (K): HA 4.470 4.470 5.393 -0.923 RESID 91 (K): C 174.360 174.360 175.017 -0.657 RESID 91 (K): CA 54.661 54.661 54.528 0.133 RESID 91 (K): CB 42.056 42.056 36.084 5.971 RESID 91 (K): H 7.900 7.900 7.692 0.208 RESID 92 (L): N 124.021 124.021 121.574 2.447 RESID 92 (L): HA 5.460 5.460 4.922 0.538 RESID 92 (L): C 177.570 177.570 175.871 1.699 RESID 92 (L): CA 53.198 53.198 53.722 -0.524 RESID 92 (L): CB 42.844 42.844 45.090 -2.246 RESID 92 (L): H 9.473 9.473 9.263 0.210 RESID 93 (T): N 113.350 113.350 117.223 -3.873 RESID 93 (T): HA 4.820 4.820 4.639 0.180 RESID 93 (T): C 175.360 175.360 175.394 -0.034 RESID 93 (T): CA 66.703 66.703 60.181 6.522 RESID 93 (T): CB 71.767 71.767 70.633 1.134 RESID 93 (T): H 8.520 8.520 8.390 0.130 RESID 94 (K): N 121.340 121.340 125.765 -4.425 RESID 94 (K): HA 4.350 4.350 3.836 0.514 RESID 94 (K): C 174.423 174.423 178.456 -4.033 RESID 94 (K): CA 59.838 59.838 60.872 -1.034 RESID 94 (K): CB 42.281 42.281 32.414 9.867 RESID 94 (K): H 9.155 9.155 8.577 0.578 RESID 95 (E): N 119.826 119.826 116.890 2.936 RESID 95 (E): HA 4.230 4.230 4.010 0.220 RESID 95 (E): C 179.560 179.560 178.804 0.756 RESID 95 (E): CA 60.400 60.400 59.535 0.865 RESID 95 (E): CB 29.452 29.452 29.133 0.319 RESID 95 (E): H 8.571 8.571 8.346 0.225 RESID 96 (E): N 121.545 121.545 119.869 1.676 RESID 96 (E): HA 4.080 4.080 3.854 0.226 RESID 96 (E): C 180.250 180.250 178.788 1.462 RESID 96 (E): CA 59.950 59.950 58.732 1.218 RESID 96 (E): CB 30.127 30.127 29.192 0.936 RESID 96 (E): H 7.881 7.881 7.719 0.162 RESID 97 (V): N 119.926 119.926 119.835 0.091 RESID 97 (V): HA 3.730 3.730 3.861 -0.131 RESID 97 (V): C 177.850 177.850 178.274 -0.424 RESID 97 (V): CA 66.928 66.928 66.235 0.693 RESID 97 (V): CB 33.053 33.053 31.504 1.549 RESID 97 (V): H 8.241 8.241 8.434 -0.193 RESID 98 (T): N 114.169 114.169 116.656 -2.487 RESID 98 (T): HA 4.330 4.330 4.146 0.184 RESID 98 (T): C 177.230 177.230 176.767 0.463 RESID 98 (T): CA 67.040 67.040 67.139 -0.099 RESID 98 (T): CB 68.953 68.953 68.777 0.176 RESID 98 (T): H 8.784 8.784 7.885 0.899 RESID 99 (S): N 115.706 115.706 118.087 -2.381 RESID 99 (S): HA 4.250 4.250 4.382 -0.132 RESID 99 (S): C 176.860 176.860 176.879 -0.019 RESID 99 (S): CA 61.413 61.413 61.739 -0.326 RESID 99 (S): CB 63.101 63.101 63.055 0.046 RESID 99 (S): H 8.294 8.294 7.682 0.612 RESID 100 (F): N 122.105 122.105 120.599 1.506 RESID 100 (F): HA 4.120 4.120 4.312 -0.192 RESID 100 (F): C 176.640 176.640 178.740 -2.100 RESID 100 (F): CA 64.902 64.902 59.008 5.894 RESID 100 (F): CB 39.243 39.243 38.356 0.887 RESID 100 (F): H 7.377 7.377 8.786 -1.409 RESID 101 (F): N 114.654 114.654 119.837 -5.183 RESID 101 (F): HA 4.170 4.170 4.361 -0.191 RESID 101 (F): C 178.390 178.390 177.586 0.804 RESID 101 (F): CA 67.716 67.716 60.805 6.911 RESID 101 (F): CB 38.342 38.342 39.468 -1.126 RESID 101 (F): H 7.755 7.755 8.459 -0.704 RESID 102 (K): N 120.231 120.231 120.406 -0.175 RESID 102 (K): HA 4.154 4.154 4.150 0.004 RESID 102 (K): C 180.360 180.360 179.009 1.351 RESID 102 (K): CA 60.063 60.063 59.370 0.693 RESID 102 (K): CB 32.265 32.265 31.990 0.275 RESID 102 (K): H 8.570 8.570 8.159 0.411 RESID 103 (K): N 121.298 121.298 118.468 2.830 RESID 103 (K): HA 3.980 3.980 4.107 -0.127 RESID 103 (K): C 177.621 177.621 178.186 -0.565 RESID 103 (K): CA 59.050 59.050 58.397 0.653 RESID 103 (K): CB 31.140 31.140 31.878 -0.738 RESID 103 (K): H 7.551 7.551 7.650 -0.099 RESID 104 (H): N 114.009 114.009 114.584 -0.575 RESID 104 (H): HA 4.670 4.670 4.499 0.171 RESID 104 (H): C 175.069 175.069 175.877 -0.808 RESID 104 (H): CA 56.687 56.687 55.971 0.716 RESID 104 (H): CB 31.703 31.703 30.973 0.730 RESID 104 (H): H 6.585 6.585 8.172 -1.587 RESID 105 (G): N 108.817 108.817 107.192 1.625 RESID 105 (G): C 174.800 174.800 174.337 0.463 RESID 105 (G): CA 47.008 47.008 45.552 1.456 RESID 105 (G): H 7.737 7.737 8.060 -0.323 RESID 106 (I): N 116.797 116.797 121.626 -4.829 RESID 106 (I): HA 4.830 4.830 4.209 0.621 RESID 106 (I): C 176.270 176.270 176.305 -0.035 RESID 106 (I): CA 59.388 59.388 61.304 -1.916 RESID 106 (I): CB 38.455 38.455 38.777 -0.322 RESID 106 (I): H 7.939 7.939 7.858 0.081 RESID 107 (E): N 123.176 123.176 125.898 -2.722 RESID 107 (E): HA 3.970 3.970 4.417 -0.447 RESID 107 (E): C 178.350 178.350 178.016 0.334 RESID 107 (E): CA 60.063 60.063 57.016 3.047 RESID 107 (E): CB 30.802 30.802 29.768 1.034 RESID 107 (E): H 8.578 8.578 8.916 -0.338 RESID 108 (K): N 117.642 117.642 121.291 -3.649 RESID 108 (K): HA 4.176 4.176 4.047 0.129 RESID 108 (K): C 178.580 178.580 177.798 0.782 RESID 108 (K): CA 58.487 58.487 58.877 -0.390 RESID 108 (K): CB 32.940 32.940 31.777 1.163 RESID 108 (K): H 8.682 8.682 8.185 0.497 RESID 109 (V): N 120.354 120.354 118.412 1.942 RESID 109 (V): HA 3.690 3.690 3.335 0.355 RESID 109 (V): C 177.630 177.630 176.931 0.699 RESID 109 (V): CA 65.015 65.015 64.601 0.414 RESID 109 (V): CB 33.841 33.841 31.002 2.839 RESID 109 (V): H 7.819 7.819 7.550 0.269 RESID 110 (A): N 121.172 121.172 121.656 -0.484 RESID 110 (A): HA 3.670 3.670 4.008 -0.338 RESID 110 (A): C 178.890 178.890 179.430 -0.540 RESID 110 (A): CA 55.786 55.786 55.582 0.204 RESID 110 (A): CB 19.211 19.211 18.206 1.005 RESID 110 (A): H 7.781 7.781 7.983 -0.202 RESID 111 (E): N 114.497 114.497 118.694 -4.197 RESID 111 (E): HA 3.990 3.990 4.128 -0.138 RESID 111 (E): C 178.930 178.930 179.202 -0.272 RESID 111 (E): CA 59.050 59.050 58.764 0.286 RESID 111 (E): CB 28.326 28.326 29.355 -1.028 RESID 111 (E): H 7.502 7.502 7.824 -0.322 RESID 112 (Q): N 117.169 117.169 119.104 -1.935 RESID 112 (Q): HA 4.120 4.120 4.200 -0.080 RESID 112 (Q): CA 58.262 58.262 59.047 -0.785 RESID 112 (Q): CB 29.114 29.114 29.174 -0.060 RESID 112 (Q): H 7.078 7.078 8.432 -1.354 RESID 113 (V): N 120.237 120.237 119.268 0.969 RESID 113 (V): HA 3.460 3.460 3.462 -0.002 RESID 113 (V): C 177.560 177.560 176.566 0.994 RESID 113 (V): CA 66.027 66.027 65.056 0.971 RESID 113 (V): CB 31.027 31.027 31.804 -0.777 RESID 113 (V): H 7.682 7.682 8.170 -0.488 RESID 114 (M): N 113.668 113.668 115.929 -2.261 RESID 114 (M): HA 4.560 4.560 4.254 0.306 RESID 114 (M): C 179.490 179.490 178.174 1.316 RESID 114 (M): CA 56.236 56.236 57.685 -1.449 RESID 114 (M): CB 31.140 31.140 33.005 -1.865 RESID 114 (M): H 7.597 7.597 7.617 -0.020 RESID 115 (K): N 119.095 119.095 117.141 1.954 RESID 115 (K): HA 4.460 4.460 4.244 0.216 RESID 115 (K): C 176.750 176.750 177.595 -0.845 RESID 115 (K): CA 60.063 60.063 57.051 3.012 RESID 115 (K): CB 33.841 33.841 32.411 1.430 RESID 115 (K): H 7.271 7.271 7.971 -0.700 RESID 116 (A): N 119.801 119.801 120.512 -0.711 RESID 116 (A): HA 4.230 4.230 4.401 -0.171 RESID 116 (A): C 177.698 177.698 176.937 0.761 RESID 116 (A): CA 52.748 52.748 52.053 0.695 RESID 116 (A): CB 17.635 17.635 19.192 -1.557 RESID 116 (A): H 7.943 7.943 7.500 0.443 RESID 117 (D): N 116.229 116.229 120.247 -4.018 RESID 117 (D): HA 4.632 4.632 4.532 0.100 RESID 117 (D): C 175.970 175.970 176.262 -0.292 RESID 117 (D): CA 53.535 53.535 53.983 -0.449 RESID 117 (D): CB 38.793 38.793 39.570 -0.777 RESID 117 (D): H 7.102 7.102 7.307 -0.205 RESID 118 (A): N 132.601 132.601 128.427 4.174 RESID 118 (A): HA 4.300 4.300 4.119 0.181 RESID 118 (A): C 178.650 178.650 177.751 0.899 RESID 118 (A): CA 54.661 54.661 54.362 0.299 RESID 118 (A): CB 19.661 19.661 19.115 0.546 RESID 118 (A): H 7.869 7.869 8.003 -0.134 RESID 119 (N): N 111.655 111.655 113.693 -2.038 RESID 119 (N): HA 4.820 4.820 4.653 0.167 RESID 119 (N): C 176.680 176.680 175.965 0.715 RESID 119 (N): CA 51.622 51.622 51.848 -0.226 RESID 119 (N): CB 37.365 37.365 37.418 -0.053 RESID 119 (N): H 7.840 7.840 7.779 0.061 RESID 120 (G): N 109.069 109.069 108.360 0.709 RESID 120 (G): C 174.920 174.920 175.113 -0.193 RESID 120 (G): CA 47.346 47.346 46.486 0.860 RESID 120 (G): H 7.453 7.453 7.527 -0.074 RESID 121 (D): N 118.335 118.335 118.500 -0.165 RESID 121 (D): HA 4.460 4.460 4.136 0.324 RESID 121 (D): C 176.890 176.890 176.792 0.098 RESID 121 (D): CA 53.423 53.423 53.767 -0.344 RESID 121 (D): CB 40.256 40.256 39.868 0.388 RESID 121 (D): H 7.834 7.834 8.222 -0.388 RESID 122 (G): N 111.496 111.496 106.200 5.296 RESID 122 (G): C 173.120 173.120 172.851 0.269 RESID 122 (G): CA 45.095 45.095 45.651 -0.556 RESID 122 (G): H 9.910 9.910 7.957 1.953 RESID 123 (Y): N 125.275 125.275 113.892 11.383 RESID 123 (Y): HA 5.420 5.420 5.642 -0.222 RESID 123 (Y): C 175.150 175.150 173.807 1.343 RESID 123 (Y): CA 54.886 54.886 55.023 -0.137 RESID 123 (Y): CB 41.606 41.606 41.261 0.345 RESID 123 (Y): H 7.739 7.739 7.382 0.357 RESID 124 (I): N 125.275 125.275 117.104 8.171 RESID 124 (I): HA 5.280 5.280 5.045 0.235 RESID 124 (I): C 178.460 178.460 175.077 3.383 RESID 124 (I): CA 58.937 58.937 59.622 -0.685 RESID 124 (I): CB 37.217 37.217 41.104 -3.887 RESID 124 (I): H 9.549 9.549 8.725 0.824 RESID 125 (T): N 118.691 118.691 120.300 -1.609 RESID 125 (T): HA 4.880 4.880 5.156 -0.276 RESID 125 (T): C 175.360 175.360 176.055 -0.695 RESID 125 (T): CA 61.076 61.076 60.580 0.496 RESID 125 (T): CB 71.092 71.092 70.769 0.323 RESID 125 (T): H 8.799 8.799 8.515 0.284 RESID 126 (L): N 124.169 124.169 121.609 2.560 RESID 126 (L): HA 3.330 3.330 3.700 -0.370 RESID 126 (L): C 177.890 177.890 178.911 -1.021 RESID 126 (L): CA 58.825 58.825 59.907 -1.081 RESID 126 (L): CB 40.368 40.368 41.531 -1.163 RESID 126 (L): H 8.823 8.823 8.432 0.391 RESID 127 (E): N 115.092 115.092 118.767 -3.675 RESID 127 (E): HA 3.880 3.880 3.913 -0.033 RESID 127 (E): C 180.020 180.020 178.829 1.191 RESID 127 (E): CA 60.625 60.625 59.417 1.208 RESID 127 (E): CB 29.227 29.227 28.994 0.233 RESID 127 (E): H 8.405 8.405 8.355 0.050 RESID 128 (E): N 117.664 117.664 119.904 -2.240 RESID 128 (E): HA 4.130 4.130 4.009 0.121 RESID 128 (E): C 179.790 179.790 178.684 1.106 RESID 128 (E): CA 58.712 58.712 59.241 -0.529 RESID 128 (E): CB 29.789 29.789 29.578 0.211 RESID 128 (E): H 7.327 7.327 8.143 -0.816 RESID 129 (F): N 122.042 122.042 119.614 2.428 RESID 129 (F): HA 4.320 4.320 4.200 0.120 RESID 129 (F): C 176.690 176.690 177.933 -1.243 RESID 129 (F): CA 61.638 61.638 61.084 0.554 RESID 129 (F): CB 40.256 40.256 38.725 1.531 RESID 129 (F): H 8.735 8.735 8.524 0.211 RESID 130 (L): N 113.133 113.133 118.311 -5.178 RESID 130 (L): HA 4.490 4.490 3.957 0.533 RESID 130 (L): C 177.860 177.860 177.535 0.325 RESID 130 (L): CA 57.024 57.024 57.382 -0.358 RESID 130 (L): CB 41.156 41.156 41.834 -0.678 RESID 130 (L): H 8.119 8.119 7.883 0.236 RESID 131 (E): N 116.192 116.192 116.825 -0.633 RESID 131 (E): HA 4.430 4.430 4.203 0.227 RESID 131 (E): C 176.500 176.500 176.537 -0.037 RESID 131 (E): CA 55.786 55.786 57.434 -1.648 RESID 131 (E): CB 29.002 29.002 30.430 -1.428 RESID 131 (E): H 7.227 7.227 7.563 -0.336 RESID 132 (F): N 122.921 122.921 120.344 2.577 RESID 132 (F): HA 4.470 4.470 4.616 -0.146 RESID 132 (F): C 173.890 173.890 174.019 -0.129 RESID 132 (F): CA 57.924 57.924 57.216 0.708 RESID 132 (F): CB 39.918 39.918 38.212 1.706 RESID 132 (F): H 7.755 7.755 7.379 0.376 RESID 133 (S): N 119.771 119.771 118.399 1.372 RESID 133 (S): HA 4.140 4.140 4.528 -0.388 RESID 133 (S): C 171.930 171.930 172.978 -1.048 RESID 133 (S): CA 56.687 56.687 58.355 -1.668 RESID 133 (S): CB 64.339 64.339 64.062 0.277 RESID 133 (S): H 6.882 6.882 8.152 -1.270 N HA C CA CB H RESID 69 (D): -2.239 0.146 0.083 -0.740 0.678 0.004 RESID 70 (L): 2.318 0.018 -0.841 1.540 -0.970 0.489 RESID 71 (S): -3.122 -0.171 0.459 1.033 -0.101 0.547 RESID 72 (D): -0.579 0.123 1.357 -1.430 -1.335 -1.310 RESID 73 (D): 7.089 0.320 0.800 1.492 0.386 0.023 RESID 74 (K): -0.487 0.485 -0.379 -1.904 2.572 0.751 RESID 75 (I): -2.282 0.413 -1.685 -1.679 1.511 -0.443 RESID 76 (G): 1.492 ----- -1.131 0.739 ----- 0.651 RESID 77 (L): -2.404 0.195 0.366 0.274 0.667 -0.261 RESID 78 (K): -0.315 0.048 0.266 -0.182 0.602 -0.073 RESID 79 (V): -1.417 -0.014 -3.081 0.083 2.226 0.249 RESID 80 (L): -0.822 0.061 -1.214 1.450 0.956 0.068 RESID 81 (F): -1.349 0.490 -0.533 2.276 0.884 0.224 RESID 82 (K): -4.243 0.193 -0.098 -1.563 -0.510 -0.873 RESID 83 (L): -2.714 0.110 1.191 -0.478 -0.929 -0.566 RESID 84 (M): 3.602 -0.520 0.771 -1.002 1.776 -0.199 RESID 85 (D): -2.821 -0.342 1.898 -0.829 -1.651 -0.493 RESID 86 (V): 1.823 0.049 1.479 1.421 0.646 -0.114 RESID 87 (D): -1.075 0.106 0.174 -0.323 -0.297 -0.070 RESID 88 (G): -0.489 ----- -0.189 0.929 ----- -0.339 RESID 89 (D): 0.382 -0.061 -0.286 -1.718 -1.152 0.118 RESID 90 (G): 5.741 ----- 0.584 2.127 ----- 1.609 RESID 91 (K): 0.442 -0.923 -0.657 0.133 5.971 0.208 RESID 92 (L): 2.447 0.538 1.699 -0.524 -2.246 0.210 RESID 93 (T): -3.873 0.180 -0.034 6.522 1.134 0.130 RESID 94 (K): -4.425 0.514 -4.033 -1.034 9.867 0.578 RESID 95 (E): 2.936 0.220 0.756 0.865 0.319 0.225 RESID 96 (E): 1.676 0.226 1.462 1.218 0.936 0.162 RESID 97 (V): 0.091 -0.131 -0.424 0.693 1.549 -0.193 RESID 98 (T): -2.487 0.184 0.463 -0.099 0.176 0.899 RESID 99 (S): -2.381 -0.132 -0.019 -0.326 0.046 0.612 RESID 100 (F): 1.506 -0.192 -2.100 5.894 0.887 -1.409 RESID 101 (F): -5.183 -0.191 0.804 6.911 -1.126 -0.704 RESID 102 (K): -0.175 0.004 1.351 0.693 0.275 0.411 RESID 103 (K): 2.830 -0.127 -0.565 0.653 -0.738 -0.099 RESID 104 (H): -0.575 0.171 -0.808 0.716 0.730 -1.587 RESID 105 (G): 1.625 ----- 0.463 1.456 ----- -0.323 RESID 106 (I): -4.829 0.621 -0.035 -1.916 -0.322 0.081 RESID 107 (E): -2.722 -0.447 0.334 3.047 1.034 -0.338 RESID 108 (K): -3.649 0.129 0.782 -0.390 1.163 0.497 RESID 109 (V): 1.942 0.355 0.699 0.414 2.839 0.269 RESID 110 (A): -0.484 -0.338 -0.540 0.204 1.005 -0.202 RESID 111 (E): -4.197 -0.138 -0.272 0.286 -1.028 -0.322 RESID 112 (Q): -1.935 -0.080 ----- -0.785 -0.060 -1.354 RESID 113 (V): 0.969 -0.002 0.994 0.971 -0.777 -0.488 RESID 114 (M): -2.261 0.306 1.316 -1.449 -1.865 -0.020 RESID 115 (K): 1.954 0.216 -0.845 3.012 1.430 -0.700 RESID 116 (A): -0.711 -0.171 0.761 0.695 -1.557 0.443 RESID 117 (D): -4.018 0.100 -0.292 -0.449 -0.777 -0.205 RESID 118 (A): 4.174 0.181 0.899 0.299 0.546 -0.134 RESID 119 (N): -2.038 0.167 0.715 -0.226 -0.053 0.061 RESID 120 (G): 0.709 ----- -0.193 0.860 ----- -0.074 RESID 121 (D): -0.165 0.324 0.098 -0.344 0.388 -0.388 RESID 122 (G): 5.296 ----- 0.269 -0.556 ----- 1.953 RESID 123 (Y): 11.383 -0.222 1.343 -0.137 0.345 0.357 RESID 124 (I): 8.171 0.235 3.383 -0.685 -3.887 0.824 RESID 125 (T): -1.609 -0.276 -0.695 0.496 0.323 0.284 RESID 126 (L): 2.560 -0.370 -1.021 -1.081 -1.163 0.391 RESID 127 (E): -3.675 -0.033 1.191 1.208 0.233 0.050 RESID 128 (E): -2.240 0.121 1.106 -0.529 0.211 -0.816 RESID 129 (F): 2.428 0.120 -1.243 0.554 1.531 0.211 RESID 130 (L): -5.178 0.533 0.325 -0.358 -0.678 0.236 RESID 131 (E): -0.633 0.227 -0.037 -1.648 -1.428 -0.336 RESID 132 (F): 2.577 -0.146 -0.129 0.708 1.706 0.376 RESID 133 (S): 1.372 -0.388 -1.048 -1.668 0.277 -1.270 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 66 Average Difference: 0.168 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 69 Average Difference: -0.091 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 64 Average Difference: -0.097 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.780 ppm Count: 66 Average Difference: -0.378 +/- 1.753 ppm DATA CS_STAT_INFO CB RMS: 1.923 ppm Count: 60 Average Difference: -0.396 +/- 1.897 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 66 Average Difference: 0.030 +/- 0.632 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.317 -4.479 RESID 68 (Q): HA 4.410 4.410 4.376 0.034 RESID 68 (Q): CA 54.661 54.661 55.603 -0.942 RESID 68 (Q): CB 29.902 29.902 29.090 0.812 RESID 68 (Q): H 7.541 7.541 8.054 -0.513 RESID 69 (D): N 122.499 122.499 123.087 -0.588 RESID 69 (D): HA 4.720 4.720 4.592 0.128 RESID 69 (D): C 176.940 176.940 177.309 -0.369 RESID 69 (D): CA 53.310 53.310 54.191 -0.881 RESID 69 (D): CB 42.394 42.394 41.606 0.788 RESID 69 (D): H 8.592 8.592 8.508 0.084 RESID 70 (L): N 125.492 125.492 123.228 2.264 RESID 70 (L): HA 4.182 4.182 4.200 -0.018 RESID 70 (L): C 176.300 176.300 177.038 -0.738 RESID 70 (L): CA 57.024 57.024 55.500 1.524 RESID 70 (L): CB 41.719 41.719 42.880 -1.161 RESID 70 (L): H 8.773 8.773 8.209 0.564 RESID 71 (S): N 112.915 112.915 115.428 -2.513 RESID 71 (S): HA 4.360 4.360 4.530 -0.170 RESID 71 (S): C 174.400 174.400 173.413 0.987 RESID 71 (S): CA 58.712 58.712 57.766 0.946 RESID 71 (S): CB 64.114 64.114 64.540 -0.426 RESID 71 (S): H 8.622 8.622 8.149 0.473 RESID 72 (D): N 124.071 124.071 124.791 -0.720 RESID 72 (D): HA 4.520 4.520 4.363 0.157 RESID 72 (D): C 178.350 178.350 176.894 1.456 RESID 72 (D): CA 54.436 54.436 55.661 -1.225 RESID 72 (D): CB 40.368 40.368 41.715 -1.347 RESID 72 (D): H 7.336 7.336 8.563 -1.227 RESID 73 (D): N 128.287 128.287 121.244 7.043 RESID 73 (D): HA 4.620 4.620 4.259 0.361 RESID 73 (D): C 178.210 178.210 177.379 0.831 RESID 73 (D): CA 58.375 58.375 56.909 1.466 RESID 73 (D): CB 41.381 41.381 40.930 0.451 RESID 73 (D): H 8.795 8.795 8.683 0.112 RESID 74 (K): N 117.169 117.169 117.991 -0.822 RESID 74 (K): HA 4.740 4.740 4.299 0.441 RESID 74 (K): C 177.320 177.320 177.457 -0.137 RESID 74 (K): CA 54.998 54.998 57.149 -2.151 RESID 74 (K): CB 33.616 33.616 31.360 2.256 RESID 74 (K): H 8.728 8.728 8.007 0.721 RESID 75 (I): N 119.472 119.472 122.294 -2.822 RESID 75 (I): HA 4.120 4.120 3.710 0.410 RESID 75 (I): C 175.620 175.620 177.013 -1.393 RESID 75 (I): CA 62.088 62.088 63.683 -1.595 RESID 75 (I): CB 39.243 39.243 37.629 1.614 RESID 75 (I): H 8.196 8.196 8.706 -0.510 RESID 76 (G): N 108.770 108.770 107.036 1.734 RESID 76 (G): C 174.780 174.780 176.201 -1.421 RESID 76 (G): CA 48.246 48.246 47.510 0.736 RESID 76 (G): H 8.632 8.632 8.062 0.570 RESID 77 (L): N 120.431 120.431 122.485 -2.054 RESID 77 (L): HA 4.380 4.380 4.122 0.258 RESID 77 (L): C 179.100 179.100 179.251 -0.151 RESID 77 (L): CA 58.262 58.262 57.895 0.367 RESID 77 (L): CB 42.732 42.732 41.673 1.059 RESID 77 (L): H 7.553 7.553 7.867 -0.314 RESID 78 (K): N 118.942 118.942 119.251 -0.309 RESID 78 (K): HA 4.100 4.100 4.021 0.079 RESID 78 (K): C 179.440 179.440 179.313 0.127 RESID 78 (K): CA 59.950 59.950 60.014 -0.064 RESID 78 (K): CB 32.940 32.940 32.418 0.522 RESID 78 (K): H 7.986 7.986 8.081 -0.095 RESID 79 (V): N 118.826 118.826 120.589 -1.763 RESID 79 (V): HA 3.690 3.690 3.691 -0.001 RESID 79 (V): C 175.280 175.280 177.971 -2.691 RESID 79 (V): CA 66.590 66.590 66.689 -0.099 RESID 79 (V): CB 33.503 33.503 31.553 1.950 RESID 79 (V): H 8.421 8.421 8.223 0.198 RESID 80 (L): N 119.941 119.941 120.114 -0.173 RESID 80 (L): HA 3.960 3.960 3.816 0.144 RESID 80 (L): C 177.680 177.680 178.733 -1.053 RESID 80 (L): CA 59.838 59.838 58.411 1.427 RESID 80 (L): CB 42.169 42.169 41.786 0.383 RESID 80 (L): H 8.285 8.285 8.348 -0.063 RESID 81 (F): N 117.668 117.668 119.021 -1.353 RESID 81 (F): HA 4.120 4.120 3.712 0.408 RESID 81 (F): C 176.900 176.900 177.119 -0.219 RESID 81 (F): CA 63.777 63.777 61.241 2.536 RESID 81 (F): CB 39.243 39.243 38.420 0.823 RESID 81 (F): H 8.378 8.378 8.168 0.210 RESID 82 (K): N 115.480 115.480 119.663 -4.183 RESID 82 (K): HA 4.060 4.060 3.710 0.350 RESID 82 (K): C 179.290 179.290 179.351 -0.061 RESID 82 (K): CA 57.924 57.924 59.448 -1.524 RESID 82 (K): CB 32.040 32.040 32.538 -0.498 RESID 82 (K): H 7.193 7.193 8.079 -0.886 RESID 83 (L): N 117.939 117.939 120.759 -2.820 RESID 83 (L): HA 4.080 4.080 3.960 0.120 RESID 83 (L): C 179.200 179.200 178.062 1.138 RESID 83 (L): CA 56.912 56.912 57.381 -0.469 RESID 83 (L): CB 41.268 41.268 42.227 -0.959 RESID 83 (L): H 7.820 7.820 8.474 -0.654 RESID 84 (M): N 115.860 115.860 112.179 3.681 RESID 84 (M): HA 3.650 3.650 4.190 -0.540 RESID 84 (M): C 177.300 177.300 176.502 0.798 RESID 84 (M): CA 56.011 56.011 56.712 -0.701 RESID 84 (M): CB 33.728 33.728 31.899 1.829 RESID 84 (M): H 7.235 7.235 7.745 -0.510 RESID 85 (D): N 119.176 119.176 121.329 -2.153 RESID 85 (D): HA 4.490 4.490 4.886 -0.396 RESID 85 (D): C 178.260 178.260 176.386 1.874 RESID 85 (D): CA 52.523 52.523 52.919 -0.397 RESID 85 (D): CB 38.342 38.342 38.981 -0.639 RESID 85 (D): H 7.355 7.355 7.842 -0.487 RESID 86 (V): N 122.922 122.922 120.807 2.115 RESID 86 (V): HA 3.800 3.800 3.728 0.072 RESID 86 (V): C 177.600 177.600 175.327 2.273 RESID 86 (V): CA 65.690 65.690 64.431 1.259 RESID 86 (V): CB 32.040 32.040 32.084 -0.044 RESID 86 (V): H 7.643 7.643 7.616 0.027 RESID 87 (D): N 115.678 115.678 116.545 -0.867 RESID 87 (D): HA 4.620 4.620 4.509 0.111 RESID 87 (D): C 177.810 177.810 177.388 0.422 RESID 87 (D): CA 52.973 52.973 53.378 -0.405 RESID 87 (D): CB 39.580 39.580 39.848 -0.268 RESID 87 (D): H 7.649 7.649 7.725 -0.076 RESID 88 (G): N 108.707 108.707 109.226 -0.519 RESID 88 (G): C 174.860 174.860 175.040 -0.180 RESID 88 (G): CA 47.458 47.458 46.521 0.937 RESID 88 (G): H 7.591 7.591 7.980 -0.389 RESID 89 (D): N 119.699 119.699 118.564 1.135 RESID 89 (D): HA 4.462 4.462 4.553 -0.091 RESID 89 (D): C 177.780 177.780 177.847 -0.067 RESID 89 (D): CA 51.847 51.847 53.630 -1.782 RESID 89 (D): CB 40.031 40.031 41.239 -1.208 RESID 89 (D): H 8.023 8.023 7.879 0.144 RESID 90 (G): N 113.310 113.310 108.103 5.207 RESID 90 (G): C 174.210 174.210 173.592 0.618 RESID 90 (G): CA 47.571 47.571 45.879 1.692 RESID 90 (G): H 10.547 10.547 8.915 1.632 RESID 91 (K): N 118.427 118.427 118.169 0.258 RESID 91 (K): HA 4.470 4.470 5.553 -1.083 RESID 91 (K): C 174.360 174.360 175.145 -0.785 RESID 91 (K): CA 54.661 54.661 54.807 -0.146 RESID 91 (K): CB 42.056 42.056 36.299 5.757 RESID 91 (K): H 7.900 7.900 7.673 0.227 RESID 92 (L): N 124.021 124.021 117.771 6.250 RESID 92 (L): HA 5.460 5.460 4.944 0.516 RESID 92 (L): C 177.570 177.570 176.134 1.436 RESID 92 (L): CA 53.198 53.198 53.694 -0.496 RESID 92 (L): CB 42.844 42.844 45.456 -2.612 RESID 92 (L): H 9.473 9.473 9.283 0.190 RESID 93 (T): N 113.350 113.350 115.695 -2.345 RESID 93 (T): HA 4.820 4.820 5.057 -0.237 RESID 93 (T): C 175.360 175.360 175.690 -0.330 RESID 93 (T): CA 66.703 66.703 60.042 6.660 RESID 93 (T): CB 71.767 71.767 70.694 1.073 RESID 93 (T): H 8.520 8.520 8.379 0.141 RESID 94 (K): N 121.340 121.340 126.431 -5.091 RESID 94 (K): HA 4.350 4.350 3.827 0.523 RESID 94 (K): C 174.423 174.423 178.457 -4.034 RESID 94 (K): CA 59.838 59.838 60.879 -1.040 RESID 94 (K): CB 42.281 42.281 32.531 9.751 RESID 94 (K): H 9.155 9.155 8.420 0.735 RESID 95 (E): N 119.826 119.826 117.303 2.523 RESID 95 (E): HA 4.230 4.230 4.008 0.222 RESID 95 (E): C 179.560 179.560 178.774 0.786 RESID 95 (E): CA 60.400 60.400 59.399 1.001 RESID 95 (E): CB 29.452 29.452 29.273 0.178 RESID 95 (E): H 8.571 8.571 8.352 0.219 RESID 96 (E): N 121.545 121.545 120.044 1.501 RESID 96 (E): HA 4.080 4.080 3.976 0.104 RESID 96 (E): C 180.250 180.250 178.856 1.394 RESID 96 (E): CA 59.950 59.950 58.960 0.990 RESID 96 (E): CB 30.127 30.127 29.309 0.818 RESID 96 (E): H 7.881 7.881 7.845 0.036 RESID 97 (V): N 119.926 119.926 119.545 0.381 RESID 97 (V): HA 3.730 3.730 3.839 -0.109 RESID 97 (V): C 177.850 177.850 178.264 -0.414 RESID 97 (V): CA 66.928 66.928 66.280 0.648 RESID 97 (V): CB 33.053 33.053 31.448 1.605 RESID 97 (V): H 8.241 8.241 8.338 -0.097 RESID 98 (T): N 114.169 114.169 116.675 -2.506 RESID 98 (T): HA 4.330 4.330 4.124 0.206 RESID 98 (T): C 177.230 177.230 176.774 0.456 RESID 98 (T): CA 67.040 67.040 67.273 -0.233 RESID 98 (T): CB 68.953 68.953 68.716 0.237 RESID 98 (T): H 8.784 8.784 7.857 0.927 RESID 99 (S): N 115.706 115.706 117.712 -2.006 RESID 99 (S): HA 4.250 4.250 4.380 -0.130 RESID 99 (S): C 176.860 176.860 176.968 -0.108 RESID 99 (S): CA 61.413 61.413 61.478 -0.066 RESID 99 (S): CB 63.101 63.101 63.042 0.059 RESID 99 (S): H 8.294 8.294 7.757 0.537 RESID 100 (F): N 122.105 122.105 120.934 1.171 RESID 100 (F): HA 4.120 4.120 4.334 -0.214 RESID 100 (F): C 176.640 176.640 178.735 -2.095 RESID 100 (F): CA 64.902 64.902 59.850 5.052 RESID 100 (F): CB 39.243 39.243 38.599 0.645 RESID 100 (F): H 7.377 7.377 8.918 -1.541 RESID 101 (F): N 114.654 114.654 119.653 -4.999 RESID 101 (F): HA 4.170 4.170 4.367 -0.197 RESID 101 (F): C 178.390 178.390 177.688 0.702 RESID 101 (F): CA 67.716 67.716 60.898 6.818 RESID 101 (F): CB 38.342 38.342 39.393 -1.051 RESID 101 (F): H 7.755 7.755 8.585 -0.830 RESID 102 (K): N 120.231 120.231 120.061 0.170 RESID 102 (K): HA 4.154 4.154 4.097 0.057 RESID 102 (K): C 180.360 180.360 179.091 1.269 RESID 102 (K): CA 60.063 60.063 59.460 0.603 RESID 102 (K): CB 32.265 32.265 31.958 0.307 RESID 102 (K): H 8.570 8.570 8.239 0.331 RESID 103 (K): N 121.298 121.298 118.485 2.813 RESID 103 (K): HA 3.980 3.980 4.093 -0.113 RESID 103 (K): C 177.621 177.621 178.077 -0.456 RESID 103 (K): CA 59.050 59.050 58.412 0.638 RESID 103 (K): CB 31.140 31.140 31.925 -0.785 RESID 103 (K): H 7.551 7.551 7.643 -0.092 RESID 104 (H): N 114.009 114.009 114.191 -0.182 RESID 104 (H): HA 4.670 4.670 4.516 0.154 RESID 104 (H): C 175.069 175.069 175.632 -0.563 RESID 104 (H): CA 56.687 56.687 55.628 1.059 RESID 104 (H): CB 31.703 31.703 30.938 0.765 RESID 104 (H): H 6.585 6.585 8.088 -1.503 RESID 105 (G): N 108.817 108.817 107.557 1.260 RESID 105 (G): C 174.800 174.800 174.390 0.410 RESID 105 (G): CA 47.008 47.008 45.543 1.465 RESID 105 (G): H 7.737 7.737 7.970 -0.233 RESID 106 (I): N 116.797 116.797 121.802 -5.005 RESID 106 (I): HA 4.830 4.830 4.182 0.648 RESID 106 (I): C 176.270 176.270 175.760 0.510 RESID 106 (I): CA 59.388 59.388 61.709 -2.321 RESID 106 (I): CB 38.455 38.455 38.761 -0.305 RESID 106 (I): H 7.939 7.939 7.651 0.288 RESID 107 (E): N 123.176 123.176 126.685 -3.509 RESID 107 (E): HA 3.970 3.970 4.428 -0.458 RESID 107 (E): C 178.350 178.350 178.173 0.177 RESID 107 (E): CA 60.063 60.063 57.170 2.893 RESID 107 (E): CB 30.802 30.802 30.477 0.324 RESID 107 (E): H 8.578 8.578 8.941 -0.363 RESID 108 (K): N 117.642 117.642 121.559 -3.917 RESID 108 (K): HA 4.176 4.176 4.055 0.121 RESID 108 (K): C 178.580 178.580 178.152 0.428 RESID 108 (K): CA 58.487 58.487 58.620 -0.133 RESID 108 (K): CB 32.940 32.940 31.916 1.024 RESID 108 (K): H 8.682 8.682 8.208 0.474 RESID 109 (V): N 120.354 120.354 118.608 1.746 RESID 109 (V): HA 3.690 3.690 3.346 0.344 RESID 109 (V): C 177.630 177.630 176.792 0.838 RESID 109 (V): CA 65.015 65.015 64.548 0.467 RESID 109 (V): CB 33.841 33.841 31.035 2.805 RESID 109 (V): H 7.819 7.819 7.856 -0.037 RESID 110 (A): N 121.172 121.172 121.591 -0.419 RESID 110 (A): HA 3.670 3.670 3.924 -0.254 RESID 110 (A): C 178.890 178.890 179.380 -0.490 RESID 110 (A): CA 55.786 55.786 55.571 0.215 RESID 110 (A): CB 19.211 19.211 18.172 1.039 RESID 110 (A): H 7.781 7.781 7.915 -0.134 RESID 111 (E): N 114.497 114.497 118.526 -4.029 RESID 111 (E): HA 3.990 3.990 4.016 -0.026 RESID 111 (E): C 178.930 178.930 178.636 0.294 RESID 111 (E): CA 59.050 59.050 58.937 0.113 RESID 111 (E): CB 28.326 28.326 29.523 -1.197 RESID 111 (E): H 7.502 7.502 7.810 -0.308 RESID 112 (Q): N 117.169 117.169 119.686 -2.517 RESID 112 (Q): HA 4.120 4.120 3.931 0.189 RESID 112 (Q): CA 58.262 58.262 58.819 -0.557 RESID 112 (Q): CB 29.114 29.114 28.588 0.526 RESID 112 (Q): H 7.078 7.078 7.801 -0.723 RESID 113 (V): N 120.237 120.237 119.906 0.331 RESID 113 (V): HA 3.460 3.460 3.327 0.133 RESID 113 (V): C 177.560 177.560 177.565 -0.005 RESID 113 (V): CA 66.027 66.027 65.153 0.874 RESID 113 (V): CB 31.027 31.027 31.752 -0.725 RESID 113 (V): H 7.682 7.682 8.293 -0.611 RESID 114 (M): N 113.668 113.668 116.600 -2.932 RESID 114 (M): HA 4.560 4.560 4.210 0.350 RESID 114 (M): C 179.490 179.490 177.333 2.157 RESID 114 (M): CA 56.236 56.236 56.759 -0.523 RESID 114 (M): CB 31.140 31.140 32.062 -0.922 RESID 114 (M): H 7.597 7.597 7.683 -0.086 RESID 115 (K): N 119.095 119.095 115.846 3.249 RESID 115 (K): HA 4.460 4.460 4.213 0.247 RESID 115 (K): C 176.750 176.750 177.750 -1.000 RESID 115 (K): CA 60.063 60.063 56.636 3.428 RESID 115 (K): CB 33.841 33.841 32.732 1.109 RESID 115 (K): H 7.271 7.271 7.837 -0.566 RESID 116 (A): N 119.801 119.801 120.636 -0.835 RESID 116 (A): HA 4.230 4.230 4.376 -0.146 RESID 116 (A): C 177.698 177.698 177.897 -0.199 RESID 116 (A): CA 52.748 52.748 52.625 0.123 RESID 116 (A): CB 17.635 17.635 19.510 -1.875 RESID 116 (A): H 7.943 7.943 7.508 0.435 RESID 117 (D): N 116.229 116.229 121.202 -4.973 RESID 117 (D): HA 4.632 4.632 4.690 -0.058 RESID 117 (D): C 175.970 175.970 176.427 -0.457 RESID 117 (D): CA 53.535 53.535 54.093 -0.558 RESID 117 (D): CB 38.793 38.793 39.473 -0.680 RESID 117 (D): H 7.102 7.102 7.694 -0.592 RESID 118 (A): N 132.601 132.601 128.209 4.392 RESID 118 (A): HA 4.300 4.300 4.149 0.151 RESID 118 (A): C 178.650 178.650 177.659 0.991 RESID 118 (A): CA 54.661 54.661 54.437 0.224 RESID 118 (A): CB 19.661 19.661 19.122 0.538 RESID 118 (A): H 7.869 7.869 7.945 -0.076 RESID 119 (N): N 111.655 111.655 114.311 -2.656 RESID 119 (N): HA 4.820 4.820 4.676 0.144 RESID 119 (N): C 176.680 176.680 176.344 0.336 RESID 119 (N): CA 51.622 51.622 51.985 -0.363 RESID 119 (N): CB 37.365 37.365 37.459 -0.093 RESID 119 (N): H 7.840 7.840 7.845 -0.005 RESID 120 (G): N 109.069 109.069 108.526 0.543 RESID 120 (G): C 174.920 174.920 175.137 -0.217 RESID 120 (G): CA 47.346 47.346 46.632 0.714 RESID 120 (G): H 7.453 7.453 7.615 -0.162 RESID 121 (D): N 118.335 118.335 120.065 -1.730 RESID 121 (D): HA 4.460 4.460 4.359 0.101 RESID 121 (D): C 176.890 176.890 177.789 -0.899 RESID 121 (D): CA 53.423 53.423 53.596 -0.173 RESID 121 (D): CB 40.256 40.256 41.021 -0.765 RESID 121 (D): H 7.834 7.834 7.885 -0.051 RESID 122 (G): N 111.496 111.496 106.770 4.726 RESID 122 (G): C 173.120 173.120 172.748 0.372 RESID 122 (G): CA 45.095 45.095 45.372 -0.277 RESID 122 (G): H 9.910 9.910 7.986 1.924 RESID 123 (Y): N 125.275 125.275 116.900 8.375 RESID 123 (Y): HA 5.420 5.420 5.624 -0.204 RESID 123 (Y): C 175.150 175.150 175.003 0.147 RESID 123 (Y): CA 54.886 54.886 55.836 -0.950 RESID 123 (Y): CB 41.606 41.606 41.917 -0.311 RESID 123 (Y): H 7.739 7.739 7.609 0.131 RESID 124 (I): N 125.275 125.275 118.102 7.173 RESID 124 (I): HA 5.280 5.280 5.087 0.193 RESID 124 (I): C 178.460 178.460 174.780 3.680 RESID 124 (I): CA 58.937 58.937 59.530 -0.593 RESID 124 (I): CB 37.217 37.217 41.525 -4.308 RESID 124 (I): H 9.549 9.549 9.120 0.429 RESID 125 (T): N 118.691 118.691 121.324 -2.633 RESID 125 (T): HA 4.880 4.880 5.160 -0.280 RESID 125 (T): C 175.360 175.360 176.089 -0.729 RESID 125 (T): CA 61.076 61.076 60.524 0.552 RESID 125 (T): CB 71.092 71.092 70.802 0.290 RESID 125 (T): H 8.799 8.799 8.117 0.682 RESID 126 (L): N 124.169 124.169 121.822 2.347 RESID 126 (L): HA 3.330 3.330 3.287 0.043 RESID 126 (L): C 177.890 177.890 178.807 -0.917 RESID 126 (L): CA 58.825 58.825 59.223 -0.398 RESID 126 (L): CB 40.368 40.368 41.339 -0.971 RESID 126 (L): H 8.823 8.823 8.362 0.461 RESID 127 (E): N 115.092 115.092 118.660 -3.568 RESID 127 (E): HA 3.880 3.880 3.783 0.097 RESID 127 (E): C 180.020 180.020 178.713 1.307 RESID 127 (E): CA 60.625 60.625 59.379 1.246 RESID 127 (E): CB 29.227 29.227 28.958 0.269 RESID 127 (E): H 8.405 8.405 8.391 0.014 RESID 128 (E): N 117.664 117.664 119.340 -1.676 RESID 128 (E): HA 4.130 4.130 3.588 0.541 RESID 128 (E): C 179.790 179.790 178.591 1.199 RESID 128 (E): CA 58.712 58.712 58.591 0.121 RESID 128 (E): CB 29.789 29.789 29.218 0.571 RESID 128 (E): H 7.327 7.327 7.919 -0.592 RESID 129 (F): N 122.042 122.042 119.862 2.180 RESID 129 (F): HA 4.320 4.320 4.142 0.178 RESID 129 (F): C 176.690 176.690 177.544 -0.854 RESID 129 (F): CA 61.638 61.638 60.944 0.695 RESID 129 (F): CB 40.256 40.256 39.002 1.254 RESID 129 (F): H 8.735 8.735 8.318 0.417 RESID 130 (L): N 113.133 113.133 117.140 -4.007 RESID 130 (L): HA 4.490 4.490 4.120 0.370 RESID 130 (L): C 177.860 177.860 177.402 0.458 RESID 130 (L): CA 57.024 57.024 56.743 0.281 RESID 130 (L): CB 41.156 41.156 41.919 -0.763 RESID 130 (L): H 8.119 8.119 7.755 0.364 RESID 131 (E): N 116.192 116.192 117.635 -1.443 RESID 131 (E): HA 4.430 4.430 4.060 0.370 RESID 131 (E): C 176.500 176.500 177.044 -0.544 RESID 131 (E): CA 55.786 55.786 58.232 -2.446 RESID 131 (E): CB 29.002 29.002 29.819 -0.817 RESID 131 (E): H 7.227 7.227 7.242 -0.015 RESID 132 (F): N 122.921 122.921 118.706 4.215 RESID 132 (F): HA 4.470 4.470 4.640 -0.170 RESID 132 (F): C 173.890 173.890 174.511 -0.621 RESID 132 (F): CA 57.924 57.924 56.068 1.856 RESID 132 (F): CB 39.918 39.918 37.185 2.733 RESID 132 (F): H 7.755 7.755 7.009 0.746 RESID 133 (S): N 119.771 119.771 116.549 3.222 RESID 133 (S): HA 4.140 4.140 4.697 -0.557 RESID 133 (S): C 171.930 171.930 173.077 -1.147 RESID 133 (S): CA 56.687 56.687 57.987 -1.300 RESID 133 (S): CB 64.339 64.339 64.446 -0.107 RESID 133 (S): H 6.882 6.882 8.231 -1.349 N HA C CA CB H RESID 69 (D): -0.588 0.128 -0.369 -0.881 0.788 0.084 RESID 70 (L): 2.264 -0.018 -0.738 1.524 -1.161 0.564 RESID 71 (S): -2.513 -0.170 0.987 0.946 -0.426 0.473 RESID 72 (D): -0.720 0.157 1.456 -1.225 -1.347 -1.227 RESID 73 (D): 7.043 0.361 0.831 1.466 0.451 0.112 RESID 74 (K): -0.822 0.441 -0.137 -2.151 2.256 0.721 RESID 75 (I): -2.822 0.410 -1.393 -1.595 1.614 -0.510 RESID 76 (G): 1.734 ----- -1.421 0.736 ----- 0.570 RESID 77 (L): -2.054 0.258 -0.151 0.367 1.059 -0.314 RESID 78 (K): -0.309 0.079 0.127 -0.064 0.522 -0.095 RESID 79 (V): -1.763 -0.001 -2.691 -0.099 1.950 0.198 RESID 80 (L): -0.173 0.144 -1.053 1.427 0.383 -0.063 RESID 81 (F): -1.353 0.408 -0.219 2.536 0.823 0.210 RESID 82 (K): -4.183 0.350 -0.061 -1.524 -0.498 -0.886 RESID 83 (L): -2.820 0.120 1.138 -0.469 -0.959 -0.654 RESID 84 (M): 3.681 -0.540 0.798 -0.701 1.829 -0.510 RESID 85 (D): -2.153 -0.396 1.874 -0.397 -0.639 -0.487 RESID 86 (V): 2.115 0.072 2.273 1.259 -0.044 0.027 RESID 87 (D): -0.867 0.111 0.422 -0.405 -0.268 -0.076 RESID 88 (G): -0.519 ----- -0.180 0.937 ----- -0.389 RESID 89 (D): 1.135 -0.091 -0.067 -1.782 -1.208 0.144 RESID 90 (G): 5.207 ----- 0.618 1.692 ----- 1.632 RESID 91 (K): 0.258 -1.083 -0.785 -0.146 5.757 0.227 RESID 92 (L): 6.250 0.516 1.436 -0.496 -2.612 0.190 RESID 93 (T): -2.345 -0.237 -0.330 6.660 1.073 0.141 RESID 94 (K): -5.091 0.523 -4.034 -1.040 9.751 0.735 RESID 95 (E): 2.523 0.222 0.786 1.001 0.178 0.219 RESID 96 (E): 1.501 0.104 1.394 0.990 0.818 0.036 RESID 97 (V): 0.381 -0.109 -0.414 0.648 1.605 -0.097 RESID 98 (T): -2.506 0.206 0.456 -0.233 0.237 0.927 RESID 99 (S): -2.006 -0.130 -0.108 -0.066 0.059 0.537 RESID 100 (F): 1.171 -0.214 -2.095 5.052 0.645 -1.541 RESID 101 (F): -4.999 -0.197 0.702 6.818 -1.051 -0.830 RESID 102 (K): 0.170 0.057 1.269 0.603 0.307 0.331 RESID 103 (K): 2.813 -0.113 -0.456 0.638 -0.785 -0.092 RESID 104 (H): -0.182 0.154 -0.563 1.059 0.765 -1.503 RESID 105 (G): 1.260 ----- 0.410 1.465 ----- -0.233 RESID 106 (I): -5.005 0.648 0.510 -2.321 -0.305 0.288 RESID 107 (E): -3.509 -0.458 0.177 2.893 0.324 -0.363 RESID 108 (K): -3.917 0.121 0.428 -0.133 1.024 0.474 RESID 109 (V): 1.746 0.344 0.838 0.467 2.805 -0.037 RESID 110 (A): -0.419 -0.254 -0.490 0.215 1.039 -0.134 RESID 111 (E): -4.029 -0.026 0.294 0.113 -1.197 -0.308 RESID 112 (Q): -2.517 0.189 ----- -0.557 0.526 -0.723 RESID 113 (V): 0.331 0.133 -0.005 0.874 -0.725 -0.611 RESID 114 (M): -2.932 0.350 2.157 -0.523 -0.922 -0.086 RESID 115 (K): 3.249 0.247 -1.000 3.428 1.109 -0.566 RESID 116 (A): -0.835 -0.146 -0.199 0.123 -1.875 0.435 RESID 117 (D): -4.973 -0.058 -0.457 -0.558 -0.680 -0.592 RESID 118 (A): 4.392 0.151 0.991 0.224 0.538 -0.076 RESID 119 (N): -2.656 0.144 0.336 -0.363 -0.093 -0.005 RESID 120 (G): 0.543 ----- -0.217 0.714 ----- -0.162 RESID 121 (D): -1.730 0.101 -0.899 -0.173 -0.765 -0.051 RESID 122 (G): 4.726 ----- 0.372 -0.277 ----- 1.924 RESID 123 (Y): 8.375 -0.204 0.147 -0.950 -0.311 0.131 RESID 124 (I): 7.173 0.193 3.680 -0.593 -4.308 0.429 RESID 125 (T): -2.633 -0.280 -0.729 0.552 0.290 0.682 RESID 126 (L): 2.347 0.043 -0.917 -0.398 -0.971 0.461 RESID 127 (E): -3.568 0.097 1.307 1.246 0.269 0.014 RESID 128 (E): -1.676 0.541 1.199 0.121 0.571 -0.592 RESID 129 (F): 2.180 0.178 -0.854 0.695 1.254 0.417 RESID 130 (L): -4.007 0.370 0.458 0.281 -0.763 0.364 RESID 131 (E): -1.443 0.370 -0.544 -2.446 -0.817 -0.015 RESID 132 (F): 4.215 -0.170 -0.621 1.856 2.733 0.746 RESID 133 (S): 3.222 -0.557 -1.147 -1.300 -0.107 -1.349 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 66 Average Difference: 0.138 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 69 Average Difference: -0.102 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 64 Average Difference: -0.071 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.759 ppm Count: 66 Average Difference: -0.406 +/- 1.724 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 60 Average Difference: -0.355 +/- 1.884 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 66 Average Difference: 0.019 +/- 0.626 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 121.451 -3.613 RESID 68 (Q): HA 4.410 4.410 4.385 0.025 RESID 68 (Q): CA 54.661 54.661 55.488 -0.827 RESID 68 (Q): CB 29.902 29.902 29.492 0.409 RESID 68 (Q): H 7.541 7.541 8.063 -0.522 RESID 69 (D): N 122.499 122.499 121.002 1.497 RESID 69 (D): HA 4.720 4.720 4.553 0.167 RESID 69 (D): C 176.940 176.940 176.260 0.680 RESID 69 (D): CA 53.310 53.310 54.359 -1.050 RESID 69 (D): CB 42.394 42.394 41.118 1.276 RESID 69 (D): H 8.592 8.592 8.504 0.088 RESID 70 (L): N 125.492 125.492 125.682 -0.190 RESID 70 (L): HA 4.182 4.182 4.189 -0.007 RESID 70 (L): C 176.300 176.300 176.584 -0.284 RESID 70 (L): CA 57.024 57.024 55.385 1.639 RESID 70 (L): CB 41.719 41.719 42.087 -0.367 RESID 70 (L): H 8.773 8.773 8.402 0.371 RESID 71 (S): N 112.915 112.915 119.907 -6.992 RESID 71 (S): HA 4.360 4.360 4.622 -0.262 RESID 71 (S): C 174.400 174.400 173.842 0.558 RESID 71 (S): CA 58.712 58.712 57.437 1.275 RESID 71 (S): CB 64.114 64.114 65.311 -1.197 RESID 71 (S): H 8.622 8.622 8.193 0.429 RESID 72 (D): N 124.071 124.071 125.215 -1.144 RESID 72 (D): HA 4.520 4.520 4.429 0.091 RESID 72 (D): C 178.350 178.350 177.204 1.146 RESID 72 (D): CA 54.436 54.436 55.165 -0.729 RESID 72 (D): CB 40.368 40.368 41.644 -1.276 RESID 72 (D): H 7.336 7.336 8.585 -1.249 RESID 73 (D): N 128.287 128.287 121.253 7.034 RESID 73 (D): HA 4.620 4.620 4.312 0.308 RESID 73 (D): C 178.210 178.210 177.421 0.789 RESID 73 (D): CA 58.375 58.375 56.905 1.470 RESID 73 (D): CB 41.381 41.381 40.974 0.407 RESID 73 (D): H 8.795 8.795 8.770 0.025 RESID 74 (K): N 117.169 117.169 118.374 -1.205 RESID 74 (K): HA 4.740 4.740 4.318 0.422 RESID 74 (K): C 177.320 177.320 177.686 -0.366 RESID 74 (K): CA 54.998 54.998 56.951 -1.953 RESID 74 (K): CB 33.616 33.616 31.090 2.526 RESID 74 (K): H 8.728 8.728 8.041 0.687 RESID 75 (I): N 119.472 119.472 121.453 -1.981 RESID 75 (I): HA 4.120 4.120 3.745 0.375 RESID 75 (I): C 175.620 175.620 177.269 -1.649 RESID 75 (I): CA 62.088 62.088 64.529 -2.441 RESID 75 (I): CB 39.243 39.243 37.594 1.649 RESID 75 (I): H 8.196 8.196 8.717 -0.521 RESID 76 (G): N 108.770 108.770 107.325 1.445 RESID 76 (G): C 174.780 174.780 176.141 -1.361 RESID 76 (G): CA 48.246 48.246 47.347 0.898 RESID 76 (G): H 8.632 8.632 7.905 0.727 RESID 77 (L): N 120.431 120.431 122.417 -1.986 RESID 77 (L): HA 4.380 4.380 4.072 0.308 RESID 77 (L): C 179.100 179.100 178.988 0.112 RESID 77 (L): CA 58.262 58.262 57.768 0.494 RESID 77 (L): CB 42.732 42.732 41.702 1.030 RESID 77 (L): H 7.553 7.553 7.765 -0.212 RESID 78 (K): N 118.942 118.942 119.458 -0.516 RESID 78 (K): HA 4.100 4.100 3.980 0.120 RESID 78 (K): C 179.440 179.440 179.173 0.267 RESID 78 (K): CA 59.950 59.950 59.986 -0.036 RESID 78 (K): CB 32.940 32.940 32.441 0.499 RESID 78 (K): H 7.986 7.986 8.194 -0.208 RESID 79 (V): N 118.826 118.826 120.201 -1.375 RESID 79 (V): HA 3.690 3.690 3.621 0.069 RESID 79 (V): C 175.280 175.280 178.077 -2.797 RESID 79 (V): CA 66.590 66.590 66.597 -0.007 RESID 79 (V): CB 33.503 33.503 31.579 1.924 RESID 79 (V): H 8.421 8.421 7.934 0.487 RESID 80 (L): N 119.941 119.941 119.859 0.082 RESID 80 (L): HA 3.960 3.960 3.776 0.184 RESID 80 (L): C 177.680 177.680 178.731 -1.051 RESID 80 (L): CA 59.838 59.838 58.063 1.775 RESID 80 (L): CB 42.169 42.169 41.642 0.527 RESID 80 (L): H 8.285 8.285 8.249 0.036 RESID 81 (F): N 117.668 117.668 119.332 -1.664 RESID 81 (F): HA 4.120 4.120 3.668 0.452 RESID 81 (F): C 176.900 176.900 177.158 -0.258 RESID 81 (F): CA 63.777 63.777 61.071 2.706 RESID 81 (F): CB 39.243 39.243 37.840 1.403 RESID 81 (F): H 8.378 8.378 8.245 0.133 RESID 82 (K): N 115.480 115.480 119.523 -4.043 RESID 82 (K): HA 4.060 4.060 3.353 0.707 RESID 82 (K): C 179.290 179.290 179.334 -0.044 RESID 82 (K): CA 57.924 57.924 58.992 -1.068 RESID 82 (K): CB 32.040 32.040 32.260 -0.220 RESID 82 (K): H 7.193 7.193 7.775 -0.582 RESID 83 (L): N 117.939 117.939 120.832 -2.893 RESID 83 (L): HA 4.080 4.080 3.912 0.168 RESID 83 (L): C 179.200 179.200 178.084 1.116 RESID 83 (L): CA 56.912 56.912 57.366 -0.454 RESID 83 (L): CB 41.268 41.268 42.151 -0.883 RESID 83 (L): H 7.820 7.820 8.382 -0.562 RESID 84 (M): N 115.860 115.860 112.143 3.717 RESID 84 (M): HA 3.650 3.650 4.196 -0.546 RESID 84 (M): C 177.300 177.300 176.706 0.594 RESID 84 (M): CA 56.011 56.011 57.093 -1.082 RESID 84 (M): CB 33.728 33.728 32.064 1.664 RESID 84 (M): H 7.235 7.235 7.752 -0.517 RESID 85 (D): N 119.176 119.176 121.697 -2.521 RESID 85 (D): HA 4.490 4.490 4.902 -0.411 RESID 85 (D): C 178.260 178.260 176.390 1.870 RESID 85 (D): CA 52.523 52.523 53.820 -1.297 RESID 85 (D): CB 38.342 38.342 39.453 -1.111 RESID 85 (D): H 7.355 7.355 7.735 -0.380 RESID 86 (V): N 122.922 122.922 121.669 1.253 RESID 86 (V): HA 3.800 3.800 3.745 0.055 RESID 86 (V): C 177.600 177.600 175.414 2.186 RESID 86 (V): CA 65.690 65.690 64.247 1.443 RESID 86 (V): CB 32.040 32.040 32.291 -0.251 RESID 86 (V): H 7.643 7.643 7.532 0.111 RESID 87 (D): N 115.678 115.678 117.262 -1.584 RESID 87 (D): HA 4.620 4.620 4.509 0.111 RESID 87 (D): C 177.810 177.810 177.439 0.371 RESID 87 (D): CA 52.973 52.973 53.315 -0.342 RESID 87 (D): CB 39.580 39.580 39.769 -0.189 RESID 87 (D): H 7.649 7.649 7.793 -0.144 RESID 88 (G): N 108.707 108.707 109.124 -0.417 RESID 88 (G): C 174.860 174.860 175.013 -0.153 RESID 88 (G): CA 47.458 47.458 46.492 0.966 RESID 88 (G): H 7.591 7.591 7.819 -0.228 RESID 89 (D): N 119.699 119.699 118.293 1.406 RESID 89 (D): HA 4.462 4.462 4.529 -0.067 RESID 89 (D): C 177.780 177.780 177.473 0.307 RESID 89 (D): CA 51.847 51.847 53.579 -1.732 RESID 89 (D): CB 40.031 40.031 41.146 -1.115 RESID 89 (D): H 8.023 8.023 7.836 0.187 RESID 90 (G): N 113.310 113.310 107.783 5.527 RESID 90 (G): C 174.210 174.210 173.478 0.732 RESID 90 (G): CA 47.571 47.571 45.674 1.897 RESID 90 (G): H 10.547 10.547 8.793 1.754 RESID 91 (K): N 118.427 118.427 118.101 0.326 RESID 91 (K): HA 4.470 4.470 5.367 -0.897 RESID 91 (K): C 174.360 174.360 175.197 -0.837 RESID 91 (K): CA 54.661 54.661 54.758 -0.097 RESID 91 (K): CB 42.056 42.056 35.654 6.402 RESID 91 (K): H 7.900 7.900 7.647 0.253 RESID 92 (L): N 124.021 124.021 123.808 0.213 RESID 92 (L): HA 5.460 5.460 4.945 0.515 RESID 92 (L): C 177.570 177.570 176.029 1.541 RESID 92 (L): CA 53.198 53.198 54.241 -1.043 RESID 92 (L): CB 42.844 42.844 44.672 -1.828 RESID 92 (L): H 9.473 9.473 9.336 0.137 RESID 93 (T): N 113.350 113.350 117.350 -4.000 RESID 93 (T): HA 4.820 4.820 4.782 0.038 RESID 93 (T): C 175.360 175.360 175.567 -0.207 RESID 93 (T): CA 66.703 66.703 60.092 6.611 RESID 93 (T): CB 71.767 71.767 70.513 1.254 RESID 93 (T): H 8.520 8.520 8.386 0.134 RESID 94 (K): N 121.340 121.340 126.659 -5.319 RESID 94 (K): HA 4.350 4.350 3.812 0.538 RESID 94 (K): C 174.423 174.423 178.486 -4.063 RESID 94 (K): CA 59.838 59.838 61.154 -1.316 RESID 94 (K): CB 42.281 42.281 32.548 9.733 RESID 94 (K): H 9.155 9.155 8.392 0.763 RESID 95 (E): N 119.826 119.826 117.200 2.626 RESID 95 (E): HA 4.230 4.230 3.997 0.233 RESID 95 (E): C 179.560 179.560 178.704 0.856 RESID 95 (E): CA 60.400 60.400 59.372 1.028 RESID 95 (E): CB 29.452 29.452 29.252 0.201 RESID 95 (E): H 8.571 8.571 8.435 0.136 RESID 96 (E): N 121.545 121.545 120.013 1.532 RESID 96 (E): HA 4.080 4.080 3.925 0.155 RESID 96 (E): C 180.250 180.250 178.778 1.472 RESID 96 (E): CA 59.950 59.950 58.723 1.227 RESID 96 (E): CB 30.127 30.127 29.241 0.886 RESID 96 (E): H 7.881 7.881 7.726 0.155 RESID 97 (V): N 119.926 119.926 119.840 0.086 RESID 97 (V): HA 3.730 3.730 3.769 -0.039 RESID 97 (V): C 177.850 177.850 177.960 -0.110 RESID 97 (V): CA 66.928 66.928 66.532 0.396 RESID 97 (V): CB 33.053 33.053 31.985 1.068 RESID 97 (V): H 8.241 8.241 8.410 -0.169 RESID 98 (T): N 114.169 114.169 116.296 -2.127 RESID 98 (T): HA 4.330 4.330 4.138 0.192 RESID 98 (T): C 177.230 177.230 176.720 0.510 RESID 98 (T): CA 67.040 67.040 67.413 -0.373 RESID 98 (T): CB 68.953 68.953 68.749 0.205 RESID 98 (T): H 8.784 8.784 7.734 1.050 RESID 99 (S): N 115.706 115.706 118.930 -3.224 RESID 99 (S): HA 4.250 4.250 4.307 -0.057 RESID 99 (S): C 176.860 176.860 176.937 -0.077 RESID 99 (S): CA 61.413 61.413 61.675 -0.262 RESID 99 (S): CB 63.101 63.101 63.322 -0.221 RESID 99 (S): H 8.294 8.294 7.706 0.588 RESID 100 (F): N 122.105 122.105 121.043 1.062 RESID 100 (F): HA 4.120 4.120 4.368 -0.248 RESID 100 (F): C 176.640 176.640 178.433 -1.793 RESID 100 (F): CA 64.902 64.902 58.791 6.111 RESID 100 (F): CB 39.243 39.243 38.571 0.672 RESID 100 (F): H 7.377 7.377 8.863 -1.486 RESID 101 (F): N 114.654 114.654 119.668 -5.014 RESID 101 (F): HA 4.170 4.170 4.358 -0.188 RESID 101 (F): C 178.390 178.390 177.619 0.771 RESID 101 (F): CA 67.716 67.716 60.592 7.124 RESID 101 (F): CB 38.342 38.342 39.355 -1.013 RESID 101 (F): H 7.755 7.755 8.436 -0.681 RESID 102 (K): N 120.231 120.231 119.943 0.288 RESID 102 (K): HA 4.154 4.154 4.082 0.072 RESID 102 (K): C 180.360 180.360 178.415 1.945 RESID 102 (K): CA 60.063 60.063 59.329 0.734 RESID 102 (K): CB 32.265 32.265 31.992 0.272 RESID 102 (K): H 8.570 8.570 8.160 0.410 RESID 103 (K): N 121.298 121.298 117.316 3.982 RESID 103 (K): HA 3.980 3.980 4.101 -0.121 RESID 103 (K): C 177.621 177.621 178.531 -0.910 RESID 103 (K): CA 59.050 59.050 58.275 0.775 RESID 103 (K): CB 31.140 31.140 32.045 -0.905 RESID 103 (K): H 7.551 7.551 7.562 -0.011 RESID 104 (H): N 114.009 114.009 114.312 -0.303 RESID 104 (H): HA 4.670 4.670 4.561 0.109 RESID 104 (H): C 175.069 175.069 175.806 -0.737 RESID 104 (H): CA 56.687 56.687 55.996 0.691 RESID 104 (H): CB 31.703 31.703 31.161 0.542 RESID 104 (H): H 6.585 6.585 8.242 -1.657 RESID 105 (G): N 108.817 108.817 107.411 1.406 RESID 105 (G): C 174.800 174.800 174.359 0.441 RESID 105 (G): CA 47.008 47.008 45.378 1.630 RESID 105 (G): H 7.737 7.737 8.073 -0.336 RESID 106 (I): N 116.797 116.797 122.663 -5.866 RESID 106 (I): HA 4.830 4.830 4.215 0.615 RESID 106 (I): C 176.270 176.270 176.157 0.113 RESID 106 (I): CA 59.388 59.388 59.626 -0.238 RESID 106 (I): CB 38.455 38.455 37.435 1.020 RESID 106 (I): H 7.939 7.939 8.009 -0.070 RESID 107 (E): N 123.176 123.176 126.906 -3.730 RESID 107 (E): HA 3.970 3.970 4.355 -0.385 RESID 107 (E): C 178.350 178.350 177.823 0.527 RESID 107 (E): CA 60.063 60.063 57.320 2.743 RESID 107 (E): CB 30.802 30.802 30.050 0.752 RESID 107 (E): H 8.578 8.578 8.892 -0.314 RESID 108 (K): N 117.642 117.642 121.051 -3.409 RESID 108 (K): HA 4.176 4.176 4.000 0.176 RESID 108 (K): C 178.580 178.580 177.709 0.871 RESID 108 (K): CA 58.487 58.487 58.788 -0.300 RESID 108 (K): CB 32.940 32.940 31.828 1.112 RESID 108 (K): H 8.682 8.682 8.119 0.563 RESID 109 (V): N 120.354 120.354 118.790 1.564 RESID 109 (V): HA 3.690 3.690 3.401 0.289 RESID 109 (V): C 177.630 177.630 176.954 0.676 RESID 109 (V): CA 65.015 65.015 64.663 0.352 RESID 109 (V): CB 33.841 33.841 31.143 2.698 RESID 109 (V): H 7.819 7.819 7.425 0.394 RESID 110 (A): N 121.172 121.172 121.710 -0.538 RESID 110 (A): HA 3.670 3.670 3.990 -0.320 RESID 110 (A): C 178.890 178.890 179.419 -0.529 RESID 110 (A): CA 55.786 55.786 55.701 0.085 RESID 110 (A): CB 19.211 19.211 18.177 1.034 RESID 110 (A): H 7.781 7.781 7.936 -0.155 RESID 111 (E): N 114.497 114.497 118.626 -4.129 RESID 111 (E): HA 3.990 3.990 4.117 -0.127 RESID 111 (E): C 178.930 178.930 179.216 -0.286 RESID 111 (E): CA 59.050 59.050 58.752 0.298 RESID 111 (E): CB 28.326 28.326 29.327 -1.001 RESID 111 (E): H 7.502 7.502 7.811 -0.309 RESID 112 (Q): N 117.169 117.169 118.931 -1.762 RESID 112 (Q): HA 4.120 4.120 4.200 -0.080 RESID 112 (Q): CA 58.262 58.262 59.006 -0.744 RESID 112 (Q): CB 29.114 29.114 29.205 -0.091 RESID 112 (Q): H 7.078 7.078 8.267 -1.189 RESID 113 (V): N 120.237 120.237 120.019 0.218 RESID 113 (V): HA 3.460 3.460 3.389 0.071 RESID 113 (V): C 177.560 177.560 176.479 1.081 RESID 113 (V): CA 66.027 66.027 64.596 1.431 RESID 113 (V): CB 31.027 31.027 31.728 -0.701 RESID 113 (V): H 7.682 7.682 8.302 -0.620 RESID 114 (M): N 113.668 113.668 115.657 -1.989 RESID 114 (M): HA 4.560 4.560 4.221 0.339 RESID 114 (M): C 179.490 179.490 178.412 1.078 RESID 114 (M): CA 56.236 56.236 57.704 -1.468 RESID 114 (M): CB 31.140 31.140 32.932 -1.792 RESID 114 (M): H 7.597 7.597 7.642 -0.045 RESID 115 (K): N 119.095 119.095 117.861 1.234 RESID 115 (K): HA 4.460 4.460 4.207 0.253 RESID 115 (K): C 176.750 176.750 177.519 -0.769 RESID 115 (K): CA 60.063 60.063 57.159 2.904 RESID 115 (K): CB 33.841 33.841 32.242 1.599 RESID 115 (K): H 7.271 7.271 8.033 -0.762 RESID 116 (A): N 119.801 119.801 119.289 0.512 RESID 116 (A): HA 4.230 4.230 4.333 -0.103 RESID 116 (A): C 177.698 177.698 176.571 1.127 RESID 116 (A): CA 52.748 52.748 51.816 0.932 RESID 116 (A): CB 17.635 17.635 19.420 -1.785 RESID 116 (A): H 7.943 7.943 7.585 0.358 RESID 117 (D): N 116.229 116.229 120.750 -4.521 RESID 117 (D): HA 4.632 4.632 4.564 0.068 RESID 117 (D): C 175.970 175.970 176.203 -0.233 RESID 117 (D): CA 53.535 53.535 53.871 -0.336 RESID 117 (D): CB 38.793 38.793 39.793 -1.000 RESID 117 (D): H 7.102 7.102 7.349 -0.247 RESID 118 (A): N 132.601 132.601 128.457 4.144 RESID 118 (A): HA 4.300 4.300 4.123 0.177 RESID 118 (A): C 178.650 178.650 177.707 0.943 RESID 118 (A): CA 54.661 54.661 54.334 0.327 RESID 118 (A): CB 19.661 19.661 19.100 0.561 RESID 118 (A): H 7.869 7.869 8.061 -0.192 RESID 119 (N): N 111.655 111.655 113.620 -1.965 RESID 119 (N): HA 4.820 4.820 4.657 0.163 RESID 119 (N): C 176.680 176.680 175.942 0.738 RESID 119 (N): CA 51.622 51.622 51.842 -0.220 RESID 119 (N): CB 37.365 37.365 37.473 -0.108 RESID 119 (N): H 7.840 7.840 7.782 0.058 RESID 120 (G): N 109.069 109.069 108.395 0.674 RESID 120 (G): C 174.920 174.920 175.096 -0.176 RESID 120 (G): CA 47.346 47.346 46.486 0.860 RESID 120 (G): H 7.453 7.453 7.544 -0.091 RESID 121 (D): N 118.335 118.335 118.546 -0.211 RESID 121 (D): HA 4.460 4.460 4.111 0.349 RESID 121 (D): C 176.890 176.890 177.542 -0.652 RESID 121 (D): CA 53.423 53.423 53.654 -0.231 RESID 121 (D): CB 40.256 40.256 40.038 0.218 RESID 121 (D): H 7.834 7.834 8.163 -0.329 RESID 122 (G): N 111.496 111.496 106.351 5.145 RESID 122 (G): C 173.120 173.120 172.980 0.140 RESID 122 (G): CA 45.095 45.095 45.415 -0.320 RESID 122 (G): H 9.910 9.910 7.905 2.005 RESID 123 (Y): N 125.275 125.275 114.247 11.028 RESID 123 (Y): HA 5.420 5.420 5.612 -0.192 RESID 123 (Y): C 175.150 175.150 173.801 1.349 RESID 123 (Y): CA 54.886 54.886 54.959 -0.073 RESID 123 (Y): CB 41.606 41.606 41.238 0.368 RESID 123 (Y): H 7.739 7.739 7.373 0.366 RESID 124 (I): N 125.275 125.275 117.134 8.141 RESID 124 (I): HA 5.280 5.280 5.002 0.278 RESID 124 (I): C 178.460 178.460 174.935 3.525 RESID 124 (I): CA 58.937 58.937 59.805 -0.868 RESID 124 (I): CB 37.217 37.217 40.835 -3.618 RESID 124 (I): H 9.549 9.549 8.878 0.671 RESID 125 (T): N 118.691 118.691 121.298 -2.607 RESID 125 (T): HA 4.880 4.880 5.236 -0.356 RESID 125 (T): C 175.360 175.360 176.072 -0.712 RESID 125 (T): CA 61.076 61.076 59.847 1.228 RESID 125 (T): CB 71.092 71.092 70.627 0.465 RESID 125 (T): H 8.799 8.799 8.583 0.216 RESID 126 (L): N 124.169 124.169 121.603 2.566 RESID 126 (L): HA 3.330 3.330 3.902 -0.572 RESID 126 (L): C 177.890 177.890 179.034 -1.144 RESID 126 (L): CA 58.825 58.825 59.642 -0.816 RESID 126 (L): CB 40.368 40.368 41.615 -1.247 RESID 126 (L): H 8.823 8.823 8.663 0.160 RESID 127 (E): N 115.092 115.092 118.836 -3.744 RESID 127 (E): HA 3.880 3.880 3.996 -0.116 RESID 127 (E): C 180.020 180.020 178.979 1.041 RESID 127 (E): CA 60.625 60.625 59.318 1.307 RESID 127 (E): CB 29.227 29.227 28.731 0.496 RESID 127 (E): H 8.405 8.405 8.615 -0.210 RESID 128 (E): N 117.664 117.664 119.599 -1.935 RESID 128 (E): HA 4.130 4.130 4.011 0.119 RESID 128 (E): C 179.790 179.790 179.163 0.627 RESID 128 (E): CA 58.712 58.712 58.967 -0.255 RESID 128 (E): CB 29.789 29.789 29.282 0.507 RESID 128 (E): H 7.327 7.327 8.117 -0.790 RESID 129 (F): N 122.042 122.042 120.421 1.621 RESID 129 (F): HA 4.320 4.320 4.131 0.189 RESID 129 (F): C 176.690 176.690 177.211 -0.521 RESID 129 (F): CA 61.638 61.638 61.522 0.116 RESID 129 (F): CB 40.256 40.256 39.005 1.251 RESID 129 (F): H 8.735 8.735 8.635 0.100 RESID 130 (L): N 113.133 113.133 118.745 -5.612 RESID 130 (L): HA 4.490 4.490 4.279 0.211 RESID 130 (L): C 177.860 177.860 177.846 0.014 RESID 130 (L): CA 57.024 57.024 57.799 -0.775 RESID 130 (L): CB 41.156 41.156 42.005 -0.849 RESID 130 (L): H 8.119 8.119 7.773 0.346 RESID 131 (E): N 116.192 116.192 117.591 -1.399 RESID 131 (E): HA 4.430 4.430 4.258 0.172 RESID 131 (E): C 176.500 176.500 176.852 -0.352 RESID 131 (E): CA 55.786 55.786 57.885 -2.099 RESID 131 (E): CB 29.002 29.002 30.159 -1.157 RESID 131 (E): H 7.227 7.227 7.462 -0.235 RESID 132 (F): N 122.921 122.921 119.903 3.018 RESID 132 (F): HA 4.470 4.470 4.577 -0.107 RESID 132 (F): C 173.890 173.890 173.697 0.193 RESID 132 (F): CA 57.924 57.924 57.097 0.827 RESID 132 (F): CB 39.918 39.918 37.999 1.919 RESID 132 (F): H 7.755 7.755 7.608 0.147 RESID 133 (S): N 119.771 119.771 117.774 1.997 RESID 133 (S): HA 4.140 4.140 4.646 -0.506 RESID 133 (S): C 171.930 171.930 172.967 -1.037 RESID 133 (S): CA 56.687 56.687 58.562 -1.875 RESID 133 (S): CB 64.339 64.339 64.680 -0.341 RESID 133 (S): H 6.882 6.882 8.069 -1.187 N HA C CA CB H RESID 69 (D): 1.497 0.167 0.680 -1.050 1.276 0.088 RESID 70 (L): -0.190 -0.007 -0.284 1.639 -0.367 0.371 RESID 71 (S): -6.992 -0.262 0.558 1.275 -1.197 0.429 RESID 72 (D): -1.144 0.091 1.146 -0.729 -1.276 -1.249 RESID 73 (D): 7.034 0.308 0.789 1.470 0.407 0.025 RESID 74 (K): -1.205 0.422 -0.366 -1.953 2.526 0.687 RESID 75 (I): -1.981 0.375 -1.649 -2.441 1.649 -0.521 RESID 76 (G): 1.445 ----- -1.361 0.898 ----- 0.727 RESID 77 (L): -1.986 0.308 0.112 0.494 1.030 -0.212 RESID 78 (K): -0.516 0.120 0.267 -0.036 0.499 -0.208 RESID 79 (V): -1.375 0.069 -2.797 -0.007 1.924 0.487 RESID 80 (L): 0.082 0.184 -1.051 1.775 0.527 0.036 RESID 81 (F): -1.664 0.452 -0.258 2.706 1.403 0.133 RESID 82 (K): -4.043 0.707 -0.044 -1.068 -0.220 -0.582 RESID 83 (L): -2.893 0.168 1.116 -0.454 -0.883 -0.562 RESID 84 (M): 3.717 -0.546 0.594 -1.082 1.664 -0.517 RESID 85 (D): -2.521 -0.411 1.870 -1.297 -1.111 -0.380 RESID 86 (V): 1.253 0.055 2.186 1.443 -0.251 0.111 RESID 87 (D): -1.584 0.111 0.371 -0.342 -0.189 -0.144 RESID 88 (G): -0.417 ----- -0.153 0.966 ----- -0.228 RESID 89 (D): 1.406 -0.067 0.307 -1.732 -1.115 0.187 RESID 90 (G): 5.527 ----- 0.732 1.897 ----- 1.754 RESID 91 (K): 0.326 -0.897 -0.837 -0.097 6.402 0.253 RESID 92 (L): 0.213 0.515 1.541 -1.043 -1.828 0.137 RESID 93 (T): -4.000 0.038 -0.207 6.611 1.254 0.134 RESID 94 (K): -5.319 0.538 -4.063 -1.316 9.733 0.763 RESID 95 (E): 2.626 0.233 0.856 1.028 0.201 0.136 RESID 96 (E): 1.532 0.155 1.472 1.227 0.886 0.155 RESID 97 (V): 0.086 -0.039 -0.110 0.396 1.068 -0.169 RESID 98 (T): -2.127 0.192 0.510 -0.373 0.205 1.050 RESID 99 (S): -3.224 -0.057 -0.077 -0.262 -0.221 0.588 RESID 100 (F): 1.062 -0.248 -1.793 6.111 0.672 -1.486 RESID 101 (F): -5.014 -0.188 0.771 7.124 -1.013 -0.681 RESID 102 (K): 0.288 0.072 1.945 0.734 0.272 0.410 RESID 103 (K): 3.982 -0.121 -0.910 0.775 -0.905 -0.011 RESID 104 (H): -0.303 0.109 -0.737 0.691 0.542 -1.657 RESID 105 (G): 1.406 ----- 0.441 1.630 ----- -0.336 RESID 106 (I): -5.866 0.615 0.113 -0.238 1.020 -0.070 RESID 107 (E): -3.730 -0.385 0.527 2.743 0.752 -0.314 RESID 108 (K): -3.409 0.176 0.871 -0.300 1.112 0.563 RESID 109 (V): 1.564 0.289 0.676 0.352 2.698 0.394 RESID 110 (A): -0.538 -0.320 -0.529 0.085 1.034 -0.155 RESID 111 (E): -4.129 -0.127 -0.286 0.298 -1.001 -0.309 RESID 112 (Q): -1.762 -0.080 ----- -0.744 -0.091 -1.189 RESID 113 (V): 0.218 0.071 1.081 1.431 -0.701 -0.620 RESID 114 (M): -1.989 0.339 1.078 -1.468 -1.792 -0.045 RESID 115 (K): 1.234 0.253 -0.769 2.904 1.599 -0.762 RESID 116 (A): 0.512 -0.103 1.127 0.932 -1.785 0.358 RESID 117 (D): -4.521 0.068 -0.233 -0.336 -1.000 -0.247 RESID 118 (A): 4.144 0.177 0.943 0.327 0.561 -0.192 RESID 119 (N): -1.965 0.163 0.738 -0.220 -0.108 0.058 RESID 120 (G): 0.674 ----- -0.176 0.860 ----- -0.091 RESID 121 (D): -0.211 0.349 -0.652 -0.231 0.218 -0.329 RESID 122 (G): 5.145 ----- 0.140 -0.320 ----- 2.005 RESID 123 (Y): 11.028 -0.192 1.349 -0.073 0.368 0.366 RESID 124 (I): 8.141 0.278 3.525 -0.868 -3.618 0.671 RESID 125 (T): -2.607 -0.356 -0.712 1.228 0.465 0.216 RESID 126 (L): 2.566 -0.572 -1.144 -0.816 -1.247 0.160 RESID 127 (E): -3.744 -0.116 1.041 1.307 0.496 -0.210 RESID 128 (E): -1.935 0.119 0.627 -0.255 0.507 -0.790 RESID 129 (F): 1.621 0.189 -0.521 0.116 1.251 0.100 RESID 130 (L): -5.612 0.211 0.014 -0.775 -0.849 0.346 RESID 131 (E): -1.399 0.172 -0.352 -2.099 -1.157 -0.235 RESID 132 (F): 3.018 -0.107 0.193 0.827 1.919 0.147 RESID 133 (S): 1.997 -0.506 -1.037 -1.875 -0.341 -1.187 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 66 Average Difference: 0.306 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 69 Average Difference: -0.097 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 64 Average Difference: -0.144 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.838 ppm Count: 66 Average Difference: -0.418 +/- 1.803 ppm DATA CS_STAT_INFO CB RMS: 1.910 ppm Count: 60 Average Difference: -0.405 +/- 1.883 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 66 Average Difference: 0.033 +/- 0.636 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 68 (Q): N 117.838 117.838 122.101 -4.263 RESID 68 (Q): HA 4.410 4.410 4.385 0.025 RESID 68 (Q): CA 54.661 54.661 55.614 -0.953 RESID 68 (Q): CB 29.902 29.902 29.243 0.659 RESID 68 (Q): H 7.541 7.541 8.045 -0.504 RESID 69 (D): N 122.499 122.499 122.993 -0.494 RESID 69 (D): HA 4.720 4.720 4.614 0.106 RESID 69 (D): C 176.940 176.940 176.897 0.043 RESID 69 (D): CA 53.310 53.310 54.288 -0.978 RESID 69 (D): CB 42.394 42.394 41.404 0.990 RESID 69 (D): H 8.592 8.592 8.533 0.059 RESID 70 (L): N 125.492 125.492 125.516 -0.024 RESID 70 (L): HA 4.182 4.182 4.215 -0.033 RESID 70 (L): C 176.300 176.300 177.186 -0.886 RESID 70 (L): CA 57.024 57.024 55.558 1.466 RESID 70 (L): CB 41.719 41.719 42.816 -1.097 RESID 70 (L): H 8.773 8.773 8.257 0.516 RESID 71 (S): N 112.915 112.915 115.624 -2.709 RESID 71 (S): HA 4.360 4.360 4.522 -0.162 RESID 71 (S): C 174.400 174.400 173.643 0.757 RESID 71 (S): CA 58.712 58.712 57.692 1.020 RESID 71 (S): CB 64.114 64.114 64.443 -0.329 RESID 71 (S): H 8.622 8.622 8.166 0.456 RESID 72 (D): N 124.071 124.071 124.461 -0.390 RESID 72 (D): HA 4.520 4.520 4.363 0.157 RESID 72 (D): C 178.350 178.350 177.316 1.034 RESID 72 (D): CA 54.436 54.436 55.434 -0.998 RESID 72 (D): CB 40.368 40.368 41.790 -1.422 RESID 72 (D): H 7.336 7.336 8.619 -1.283 RESID 73 (D): N 128.287 128.287 121.753 6.534 RESID 73 (D): HA 4.620 4.620 4.295 0.325 RESID 73 (D): C 178.210 178.210 177.327 0.883 RESID 73 (D): CA 58.375 58.375 56.739 1.636 RESID 73 (D): CB 41.381 41.381 40.446 0.935 RESID 73 (D): H 8.795 8.795 8.823 -0.028 RESID 74 (K): N 117.169 117.169 118.226 -1.057 RESID 74 (K): HA 4.740 4.740 4.334 0.406 RESID 74 (K): C 177.320 177.320 177.747 -0.427 RESID 74 (K): CA 54.998 54.998 56.665 -1.667 RESID 74 (K): CB 33.616 33.616 31.826 1.790 RESID 74 (K): H 8.728 8.728 7.607 1.121 RESID 75 (I): N 119.472 119.472 122.212 -2.740 RESID 75 (I): HA 4.120 4.120 3.713 0.407 RESID 75 (I): C 175.620 175.620 177.001 -1.381 RESID 75 (I): CA 62.088 62.088 63.698 -1.610 RESID 75 (I): CB 39.243 39.243 37.615 1.628 RESID 75 (I): H 8.196 8.196 8.717 -0.521 RESID 76 (G): N 108.770 108.770 107.017 1.753 RESID 76 (G): C 174.780 174.780 176.213 -1.433 RESID 76 (G): CA 48.246 48.246 47.516 0.730 RESID 76 (G): H 8.632 8.632 8.089 0.543 RESID 77 (L): N 120.431 120.431 122.325 -1.894 RESID 77 (L): HA 4.380 4.380 4.178 0.202 RESID 77 (L): C 179.100 179.100 179.273 -0.173 RESID 77 (L): CA 58.262 58.262 57.844 0.417 RESID 77 (L): CB 42.732 42.732 41.714 1.018 RESID 77 (L): H 7.553 7.553 7.897 -0.344 RESID 78 (K): N 118.942 118.942 119.710 -0.768 RESID 78 (K): HA 4.100 4.100 4.108 -0.008 RESID 78 (K): C 179.440 179.440 179.340 0.100 RESID 78 (K): CA 59.950 59.950 59.923 0.027 RESID 78 (K): CB 32.940 32.940 32.416 0.524 RESID 78 (K): H 7.986 7.986 8.208 -0.222 RESID 79 (V): N 118.826 118.826 120.647 -1.821 RESID 79 (V): HA 3.690 3.690 3.698 -0.008 RESID 79 (V): C 175.280 175.280 178.073 -2.793 RESID 79 (V): CA 66.590 66.590 66.674 -0.084 RESID 79 (V): CB 33.503 33.503 31.537 1.966 RESID 79 (V): H 8.421 8.421 8.165 0.256 RESID 80 (L): N 119.941 119.941 120.174 -0.233 RESID 80 (L): HA 3.960 3.960 3.869 0.091 RESID 80 (L): C 177.680 177.680 178.729 -1.049 RESID 80 (L): CA 59.838 59.838 58.932 0.906 RESID 80 (L): CB 42.169 42.169 41.712 0.457 RESID 80 (L): H 8.285 8.285 8.160 0.125 RESID 81 (F): N 117.668 117.668 118.992 -1.324 RESID 81 (F): HA 4.120 4.120 3.774 0.346 RESID 81 (F): C 176.900 176.900 177.415 -0.515 RESID 81 (F): CA 63.777 63.777 61.396 2.381 RESID 81 (F): CB 39.243 39.243 38.620 0.623 RESID 81 (F): H 8.378 8.378 8.206 0.172 RESID 82 (K): N 115.480 115.480 119.714 -4.234 RESID 82 (K): HA 4.060 4.060 3.563 0.497 RESID 82 (K): C 179.290 179.290 179.335 -0.045 RESID 82 (K): CA 57.924 57.924 59.377 -1.453 RESID 82 (K): CB 32.040 32.040 32.447 -0.407 RESID 82 (K): H 7.193 7.193 8.143 -0.950 RESID 83 (L): N 117.939 117.939 120.528 -2.589 RESID 83 (L): HA 4.080 4.080 3.951 0.129 RESID 83 (L): C 179.200 179.200 178.001 1.199 RESID 83 (L): CA 56.912 56.912 57.351 -0.439 RESID 83 (L): CB 41.268 41.268 42.204 -0.936 RESID 83 (L): H 7.820 7.820 8.412 -0.592 RESID 84 (M): N 115.860 115.860 112.205 3.655 RESID 84 (M): HA 3.650 3.650 4.151 -0.501 RESID 84 (M): C 177.300 177.300 176.428 0.872 RESID 84 (M): CA 56.011 56.011 56.969 -0.958 RESID 84 (M): CB 33.728 33.728 32.025 1.703 RESID 84 (M): H 7.235 7.235 7.555 -0.320 RESID 85 (D): N 119.176 119.176 121.092 -1.916 RESID 85 (D): HA 4.490 4.490 4.886 -0.396 RESID 85 (D): C 178.260 178.260 176.027 2.233 RESID 85 (D): CA 52.523 52.523 53.344 -0.821 RESID 85 (D): CB 38.342 38.342 39.627 -1.285 RESID 85 (D): H 7.355 7.355 7.740 -0.385 RESID 86 (V): N 122.922 122.922 121.669 1.253 RESID 86 (V): HA 3.800 3.800 3.754 0.046 RESID 86 (V): C 177.600 177.600 175.441 2.159 RESID 86 (V): CA 65.690 65.690 64.160 1.530 RESID 86 (V): CB 32.040 32.040 32.302 -0.262 RESID 86 (V): H 7.643 7.643 7.802 -0.159 RESID 87 (D): N 115.678 115.678 117.412 -1.734 RESID 87 (D): HA 4.620 4.620 4.506 0.114 RESID 87 (D): C 177.810 177.810 177.442 0.368 RESID 87 (D): CA 52.973 52.973 53.279 -0.306 RESID 87 (D): CB 39.580 39.580 39.791 -0.211 RESID 87 (D): H 7.649 7.649 7.805 -0.156 RESID 88 (G): N 108.707 108.707 109.172 -0.465 RESID 88 (G): C 174.860 174.860 175.023 -0.163 RESID 88 (G): CA 47.458 47.458 46.503 0.955 RESID 88 (G): H 7.591 7.591 7.793 -0.202 RESID 89 (D): N 119.699 119.699 118.550 1.149 RESID 89 (D): HA 4.462 4.462 4.596 -0.134 RESID 89 (D): C 177.780 177.780 177.241 0.539 RESID 89 (D): CA 51.847 51.847 53.368 -1.521 RESID 89 (D): CB 40.031 40.031 41.086 -1.055 RESID 89 (D): H 8.023 8.023 7.848 0.175 RESID 90 (G): N 113.310 113.310 107.926 5.384 RESID 90 (G): C 174.210 174.210 173.774 0.436 RESID 90 (G): CA 47.571 47.571 45.519 2.052 RESID 90 (G): H 10.547 10.547 8.781 1.766 RESID 91 (K): N 118.427 118.427 118.215 0.212 RESID 91 (K): HA 4.470 4.470 5.449 -0.979 RESID 91 (K): C 174.360 174.360 175.017 -0.657 RESID 91 (K): CA 54.661 54.661 54.702 -0.041 RESID 91 (K): CB 42.056 42.056 36.447 5.609 RESID 91 (K): H 7.900 7.900 7.652 0.248 RESID 92 (L): N 124.021 124.021 116.466 7.555 RESID 92 (L): HA 5.460 5.460 4.808 0.652 RESID 92 (L): C 177.570 177.570 176.037 1.533 RESID 92 (L): CA 53.198 53.198 53.567 -0.369 RESID 92 (L): CB 42.844 42.844 45.365 -2.521 RESID 92 (L): H 9.473 9.473 9.213 0.260 RESID 93 (T): N 113.350 113.350 115.282 -1.932 RESID 93 (T): HA 4.820 4.820 5.155 -0.335 RESID 93 (T): C 175.360 175.360 176.228 -0.868 RESID 93 (T): CA 66.703 66.703 60.108 6.595 RESID 93 (T): CB 71.767 71.767 70.734 1.032 RESID 93 (T): H 8.520 8.520 8.541 -0.021 RESID 94 (K): N 121.340 121.340 125.414 -4.074 RESID 94 (K): HA 4.350 4.350 3.882 0.468 RESID 94 (K): C 174.423 174.423 178.735 -4.312 RESID 94 (K): CA 59.838 59.838 60.118 -0.280 RESID 94 (K): CB 42.281 42.281 31.742 10.539 RESID 94 (K): H 9.155 9.155 8.419 0.736 RESID 95 (E): N 119.826 119.826 117.751 2.075 RESID 95 (E): HA 4.230 4.230 4.023 0.207 RESID 95 (E): C 179.560 179.560 178.988 0.572 RESID 95 (E): CA 60.400 60.400 59.253 1.147 RESID 95 (E): CB 29.452 29.452 28.962 0.490 RESID 95 (E): H 8.571 8.571 8.378 0.193 RESID 96 (E): N 121.545 121.545 119.984 1.561 RESID 96 (E): HA 4.080 4.080 3.927 0.153 RESID 96 (E): C 180.250 180.250 178.854 1.396 RESID 96 (E): CA 59.950 59.950 58.890 1.060 RESID 96 (E): CB 30.127 30.127 29.156 0.971 RESID 96 (E): H 7.881 7.881 7.884 -0.003 RESID 97 (V): N 119.926 119.926 119.508 0.418 RESID 97 (V): HA 3.730 3.730 3.743 -0.013 RESID 97 (V): C 177.850 177.850 177.954 -0.104 RESID 97 (V): CA 66.928 66.928 66.499 0.429 RESID 97 (V): CB 33.053 33.053 31.959 1.094 RESID 97 (V): H 8.241 8.241 8.192 0.049 RESID 98 (T): N 114.169 114.169 116.282 -2.113 RESID 98 (T): HA 4.330 4.330 4.121 0.209 RESID 98 (T): C 177.230 177.230 176.808 0.422 RESID 98 (T): CA 67.040 67.040 67.457 -0.417 RESID 98 (T): CB 68.953 68.953 68.737 0.216 RESID 98 (T): H 8.784 8.784 7.771 1.013 RESID 99 (S): N 115.706 115.706 118.493 -2.787 RESID 99 (S): HA 4.250 4.250 4.355 -0.105 RESID 99 (S): C 176.860 176.860 176.966 -0.106 RESID 99 (S): CA 61.413 61.413 62.281 -0.868 RESID 99 (S): CB 63.101 63.101 63.281 -0.180 RESID 99 (S): H 8.294 8.294 7.788 0.506 RESID 100 (F): N 122.105 122.105 121.282 0.823 RESID 100 (F): HA 4.120 4.120 4.379 -0.259 RESID 100 (F): C 176.640 176.640 178.847 -2.207 RESID 100 (F): CA 64.902 64.902 59.245 5.657 RESID 100 (F): CB 39.243 39.243 38.569 0.674 RESID 100 (F): H 7.377 7.377 8.886 -1.509 RESID 101 (F): N 114.654 114.654 119.523 -4.869 RESID 101 (F): HA 4.170 4.170 4.432 -0.262 RESID 101 (F): C 178.390 178.390 177.656 0.734 RESID 101 (F): CA 67.716 67.716 61.154 6.562 RESID 101 (F): CB 38.342 38.342 39.579 -1.237 RESID 101 (F): H 7.755 7.755 8.468 -0.713 RESID 102 (K): N 120.231 120.231 120.105 0.126 RESID 102 (K): HA 4.154 4.154 4.111 0.043 RESID 102 (K): C 180.360 180.360 179.111 1.249 RESID 102 (K): CA 60.063 60.063 59.398 0.665 RESID 102 (K): CB 32.265 32.265 31.929 0.336 RESID 102 (K): H 8.570 8.570 8.252 0.318 RESID 103 (K): N 121.298 121.298 118.545 2.753 RESID 103 (K): HA 3.980 3.980 4.075 -0.095 RESID 103 (K): C 177.621 177.621 178.073 -0.452 RESID 103 (K): CA 59.050 59.050 58.437 0.613 RESID 103 (K): CB 31.140 31.140 31.979 -0.839 RESID 103 (K): H 7.551 7.551 7.629 -0.078 RESID 104 (H): N 114.009 114.009 114.295 -0.286 RESID 104 (H): HA 4.670 4.670 4.589 0.081 RESID 104 (H): C 175.069 175.069 175.831 -0.762 RESID 104 (H): CA 56.687 56.687 56.764 -0.077 RESID 104 (H): CB 31.703 31.703 30.976 0.727 RESID 104 (H): H 6.585 6.585 8.062 -1.477 RESID 105 (G): N 108.817 108.817 108.161 0.656 RESID 105 (G): C 174.800 174.800 174.300 0.500 RESID 105 (G): CA 47.008 47.008 45.453 1.555 RESID 105 (G): H 7.737 7.737 8.035 -0.298 RESID 106 (I): N 116.797 116.797 121.872 -5.075 RESID 106 (I): HA 4.830 4.830 4.227 0.603 RESID 106 (I): C 176.270 176.270 175.794 0.476 RESID 106 (I): CA 59.388 59.388 61.560 -2.172 RESID 106 (I): CB 38.455 38.455 38.766 -0.311 RESID 106 (I): H 7.939 7.939 7.736 0.203 RESID 107 (E): N 123.176 123.176 125.889 -2.713 RESID 107 (E): HA 3.970 3.970 4.445 -0.475 RESID 107 (E): C 178.350 178.350 177.758 0.592 RESID 107 (E): CA 60.063 60.063 57.254 2.809 RESID 107 (E): CB 30.802 30.802 30.272 0.530 RESID 107 (E): H 8.578 8.578 8.870 -0.292 RESID 108 (K): N 117.642 117.642 121.446 -3.804 RESID 108 (K): HA 4.176 4.176 4.048 0.128 RESID 108 (K): C 178.580 178.580 178.237 0.343 RESID 108 (K): CA 58.487 58.487 58.218 0.269 RESID 108 (K): CB 32.940 32.940 31.340 1.600 RESID 108 (K): H 8.682 8.682 8.537 0.145 RESID 109 (V): N 120.354 120.354 119.706 0.648 RESID 109 (V): HA 3.690 3.690 3.328 0.362 RESID 109 (V): C 177.630 177.630 177.128 0.502 RESID 109 (V): CA 65.015 65.015 64.705 0.310 RESID 109 (V): CB 33.841 33.841 30.624 3.217 RESID 109 (V): H 7.819 7.819 7.695 0.124 RESID 110 (A): N 121.172 121.172 121.488 -0.316 RESID 110 (A): HA 3.670 3.670 3.976 -0.306 RESID 110 (A): C 178.890 178.890 179.368 -0.478 RESID 110 (A): CA 55.786 55.786 55.308 0.478 RESID 110 (A): CB 19.211 19.211 18.311 0.900 RESID 110 (A): H 7.781 7.781 7.964 -0.183 RESID 111 (E): N 114.497 114.497 118.731 -4.234 RESID 111 (E): HA 3.990 3.990 4.044 -0.054 RESID 111 (E): C 178.930 178.930 179.013 -0.083 RESID 111 (E): CA 59.050 59.050 58.999 0.051 RESID 111 (E): CB 28.326 28.326 29.370 -1.044 RESID 111 (E): H 7.502 7.502 7.744 -0.242 RESID 112 (Q): N 117.169 117.169 118.594 -1.425 RESID 112 (Q): HA 4.120 4.120 3.924 0.196 RESID 112 (Q): CA 58.262 58.262 58.113 0.149 RESID 112 (Q): CB 29.114 29.114 28.138 0.976 RESID 112 (Q): H 7.078 7.078 8.082 -1.004 RESID 113 (V): N 120.237 120.237 120.253 -0.016 RESID 113 (V): HA 3.460 3.460 3.615 -0.155 RESID 113 (V): C 177.560 177.560 177.642 -0.082 RESID 113 (V): CA 66.027 66.027 64.901 1.126 RESID 113 (V): CB 31.027 31.027 31.268 -0.241 RESID 113 (V): H 7.682 7.682 8.049 -0.367 RESID 114 (M): N 113.668 113.668 117.500 -3.832 RESID 114 (M): HA 4.560 4.560 4.178 0.382 RESID 114 (M): C 179.490 179.490 178.197 1.293 RESID 114 (M): CA 56.236 56.236 57.845 -1.609 RESID 114 (M): CB 31.140 31.140 32.242 -1.102 RESID 114 (M): H 7.597 7.597 7.522 0.075 RESID 115 (K): N 119.095 119.095 115.981 3.114 RESID 115 (K): HA 4.460 4.460 4.183 0.277 RESID 115 (K): C 176.750 176.750 177.555 -0.805 RESID 115 (K): CA 60.063 60.063 57.706 2.357 RESID 115 (K): CB 33.841 33.841 32.737 1.104 RESID 115 (K): H 7.271 7.271 7.877 -0.606 RESID 116 (A): N 119.801 119.801 120.826 -1.025 RESID 116 (A): HA 4.230 4.230 4.398 -0.168 RESID 116 (A): C 177.698 177.698 177.824 -0.126 RESID 116 (A): CA 52.748 52.748 52.852 -0.104 RESID 116 (A): CB 17.635 17.635 19.369 -1.734 RESID 116 (A): H 7.943 7.943 7.595 0.348 RESID 117 (D): N 116.229 116.229 120.608 -4.379 RESID 117 (D): HA 4.632 4.632 4.757 -0.125 RESID 117 (D): C 175.970 175.970 176.335 -0.365 RESID 117 (D): CA 53.535 53.535 53.726 -0.191 RESID 117 (D): CB 38.793 38.793 39.786 -0.993 RESID 117 (D): H 7.102 7.102 7.643 -0.541 RESID 118 (A): N 132.601 132.601 128.129 4.472 RESID 118 (A): HA 4.300 4.300 4.154 0.146 RESID 118 (A): C 178.650 178.650 177.865 0.785 RESID 118 (A): CA 54.661 54.661 54.490 0.171 RESID 118 (A): CB 19.661 19.661 19.117 0.544 RESID 118 (A): H 7.869 7.869 7.906 -0.037 RESID 119 (N): N 111.655 111.655 114.782 -3.127 RESID 119 (N): HA 4.820 4.820 4.643 0.177 RESID 119 (N): C 176.680 176.680 176.435 0.245 RESID 119 (N): CA 51.622 51.622 52.145 -0.523 RESID 119 (N): CB 37.365 37.365 37.377 -0.012 RESID 119 (N): H 7.840 7.840 7.917 -0.077 RESID 120 (G): N 109.069 109.069 108.230 0.839 RESID 120 (G): C 174.920 174.920 175.123 -0.203 RESID 120 (G): CA 47.346 47.346 46.611 0.735 RESID 120 (G): H 7.453 7.453 7.594 -0.141 RESID 121 (D): N 118.335 118.335 118.833 -0.498 RESID 121 (D): HA 4.460 4.460 4.407 0.053 RESID 121 (D): C 176.890 176.890 176.899 -0.009 RESID 121 (D): CA 53.423 53.423 53.680 -0.257 RESID 121 (D): CB 40.256 40.256 40.657 -0.401 RESID 121 (D): H 7.834 7.834 7.868 -0.034 RESID 122 (G): N 111.496 111.496 106.162 5.334 RESID 122 (G): C 173.120 173.120 172.798 0.322 RESID 122 (G): CA 45.095 45.095 45.370 -0.274 RESID 122 (G): H 9.910 9.910 7.982 1.928 RESID 123 (Y): N 125.275 125.275 116.964 8.311 RESID 123 (Y): HA 5.420 5.420 5.574 -0.154 RESID 123 (Y): C 175.150 175.150 174.977 0.173 RESID 123 (Y): CA 54.886 54.886 55.864 -0.978 RESID 123 (Y): CB 41.606 41.606 41.879 -0.273 RESID 123 (Y): H 7.739 7.739 7.616 0.123 RESID 124 (I): N 125.275 125.275 118.877 6.398 RESID 124 (I): HA 5.280 5.280 4.745 0.535 RESID 124 (I): C 178.460 178.460 174.127 4.333 RESID 124 (I): CA 58.937 58.937 59.876 -0.939 RESID 124 (I): CB 37.217 37.217 41.659 -4.442 RESID 124 (I): H 9.549 9.549 9.222 0.327 RESID 125 (T): N 118.691 118.691 120.813 -2.122 RESID 125 (T): HA 4.880 4.880 5.101 -0.221 RESID 125 (T): C 175.360 175.360 175.907 -0.547 RESID 125 (T): CA 61.076 61.076 59.671 1.405 RESID 125 (T): CB 71.092 71.092 70.549 0.543 RESID 125 (T): H 8.799 8.799 8.400 0.399 RESID 126 (L): N 124.169 124.169 121.733 2.436 RESID 126 (L): HA 3.330 3.330 3.451 -0.121 RESID 126 (L): C 177.890 177.890 178.558 -0.668 RESID 126 (L): CA 58.825 58.825 59.104 -0.279 RESID 126 (L): CB 40.368 40.368 41.371 -1.003 RESID 126 (L): H 8.823 8.823 8.327 0.496 RESID 127 (E): N 115.092 115.092 117.996 -2.904 RESID 127 (E): HA 3.880 3.880 3.886 -0.006 RESID 127 (E): C 180.020 180.020 179.002 1.018 RESID 127 (E): CA 60.625 60.625 59.408 1.217 RESID 127 (E): CB 29.227 29.227 28.695 0.532 RESID 127 (E): H 8.405 8.405 8.321 0.084 RESID 128 (E): N 117.664 117.664 119.061 -1.397 RESID 128 (E): HA 4.130 4.130 3.577 0.553 RESID 128 (E): C 179.790 179.790 178.407 1.383 RESID 128 (E): CA 58.712 58.712 58.649 0.063 RESID 128 (E): CB 29.789 29.789 29.185 0.604 RESID 128 (E): H 7.327 7.327 7.632 -0.305 RESID 129 (F): N 122.042 122.042 119.560 2.482 RESID 129 (F): HA 4.320 4.320 4.119 0.201 RESID 129 (F): C 176.690 176.690 177.171 -0.481 RESID 129 (F): CA 61.638 61.638 61.097 0.541 RESID 129 (F): CB 40.256 40.256 38.898 1.358 RESID 129 (F): H 8.735 8.735 7.622 1.113 RESID 130 (L): N 113.133 113.133 117.119 -3.986 RESID 130 (L): HA 4.490 4.490 4.093 0.397 RESID 130 (L): C 177.860 177.860 177.635 0.225 RESID 130 (L): CA 57.024 57.024 57.121 -0.097 RESID 130 (L): CB 41.156 41.156 41.916 -0.761 RESID 130 (L): H 8.119 8.119 7.608 0.511 RESID 131 (E): N 116.192 116.192 117.610 -1.418 RESID 131 (E): HA 4.430 4.430 4.079 0.351 RESID 131 (E): C 176.500 176.500 176.993 -0.493 RESID 131 (E): CA 55.786 55.786 57.696 -1.909 RESID 131 (E): CB 29.002 29.002 30.034 -1.032 RESID 131 (E): H 7.227 7.227 7.337 -0.110 RESID 132 (F): N 122.921 122.921 119.861 3.060 RESID 132 (F): HA 4.470 4.470 4.740 -0.270 RESID 132 (F): C 173.890 173.890 174.327 -0.437 RESID 132 (F): CA 57.924 57.924 55.580 2.344 RESID 132 (F): CB 39.918 39.918 37.276 2.642 RESID 132 (F): H 7.755 7.755 7.072 0.683 RESID 133 (S): N 119.771 119.771 117.034 2.737 RESID 133 (S): HA 4.140 4.140 4.654 -0.514 RESID 133 (S): C 171.930 171.930 173.076 -1.146 RESID 133 (S): CA 56.687 56.687 58.690 -2.003 RESID 133 (S): CB 64.339 64.339 64.498 -0.159 RESID 133 (S): H 6.882 6.882 8.168 -1.286 N HA C CA CB H RESID 69 (D): -0.494 0.106 0.043 -0.978 0.990 0.059 RESID 70 (L): -0.024 -0.033 -0.886 1.466 -1.097 0.516 RESID 71 (S): -2.709 -0.162 0.757 1.020 -0.329 0.456 RESID 72 (D): -0.390 0.157 1.034 -0.998 -1.422 -1.283 RESID 73 (D): 6.534 0.325 0.883 1.636 0.935 -0.028 RESID 74 (K): -1.057 0.406 -0.427 -1.667 1.790 1.121 RESID 75 (I): -2.740 0.407 -1.381 -1.610 1.628 -0.521 RESID 76 (G): 1.753 ----- -1.433 0.730 ----- 0.543 RESID 77 (L): -1.894 0.202 -0.173 0.417 1.018 -0.344 RESID 78 (K): -0.768 -0.008 0.100 0.027 0.524 -0.222 RESID 79 (V): -1.821 -0.008 -2.793 -0.084 1.966 0.256 RESID 80 (L): -0.233 0.091 -1.049 0.906 0.457 0.125 RESID 81 (F): -1.324 0.346 -0.515 2.381 0.623 0.172 RESID 82 (K): -4.234 0.497 -0.045 -1.453 -0.407 -0.950 RESID 83 (L): -2.589 0.129 1.199 -0.439 -0.936 -0.592 RESID 84 (M): 3.655 -0.501 0.872 -0.958 1.703 -0.320 RESID 85 (D): -1.916 -0.396 2.233 -0.821 -1.285 -0.385 RESID 86 (V): 1.253 0.046 2.159 1.530 -0.262 -0.159 RESID 87 (D): -1.734 0.114 0.368 -0.306 -0.211 -0.156 RESID 88 (G): -0.465 ----- -0.163 0.955 ----- -0.202 RESID 89 (D): 1.149 -0.134 0.539 -1.521 -1.055 0.175 RESID 90 (G): 5.384 ----- 0.436 2.052 ----- 1.766 RESID 91 (K): 0.212 -0.979 -0.657 -0.041 5.609 0.248 RESID 92 (L): 7.555 0.652 1.533 -0.369 -2.521 0.260 RESID 93 (T): -1.932 -0.335 -0.868 6.595 1.032 -0.021 RESID 94 (K): -4.074 0.468 -4.312 -0.280 10.539 0.736 RESID 95 (E): 2.075 0.207 0.572 1.147 0.490 0.193 RESID 96 (E): 1.561 0.153 1.396 1.060 0.971 -0.003 RESID 97 (V): 0.418 -0.013 -0.104 0.429 1.094 0.049 RESID 98 (T): -2.113 0.209 0.422 -0.417 0.216 1.013 RESID 99 (S): -2.787 -0.105 -0.106 -0.868 -0.180 0.506 RESID 100 (F): 0.823 -0.259 -2.207 5.657 0.674 -1.509 RESID 101 (F): -4.869 -0.262 0.734 6.562 -1.237 -0.713 RESID 102 (K): 0.126 0.043 1.249 0.665 0.336 0.318 RESID 103 (K): 2.753 -0.095 -0.452 0.613 -0.839 -0.078 RESID 104 (H): -0.286 0.081 -0.762 -0.077 0.727 -1.477 RESID 105 (G): 0.656 ----- 0.500 1.555 ----- -0.298 RESID 106 (I): -5.075 0.603 0.476 -2.172 -0.311 0.203 RESID 107 (E): -2.713 -0.475 0.592 2.809 0.530 -0.292 RESID 108 (K): -3.804 0.128 0.343 0.269 1.600 0.145 RESID 109 (V): 0.648 0.362 0.502 0.310 3.217 0.124 RESID 110 (A): -0.316 -0.306 -0.478 0.478 0.900 -0.183 RESID 111 (E): -4.234 -0.054 -0.083 0.051 -1.044 -0.242 RESID 112 (Q): -1.425 0.196 ----- 0.149 0.976 -1.004 RESID 113 (V): -0.016 -0.155 -0.082 1.126 -0.241 -0.367 RESID 114 (M): -3.832 0.382 1.293 -1.609 -1.102 0.075 RESID 115 (K): 3.114 0.277 -0.805 2.357 1.104 -0.606 RESID 116 (A): -1.025 -0.168 -0.126 -0.104 -1.734 0.348 RESID 117 (D): -4.379 -0.125 -0.365 -0.191 -0.993 -0.541 RESID 118 (A): 4.472 0.146 0.785 0.171 0.544 -0.037 RESID 119 (N): -3.127 0.177 0.245 -0.523 -0.012 -0.077 RESID 120 (G): 0.839 ----- -0.203 0.735 ----- -0.141 RESID 121 (D): -0.498 0.053 -0.009 -0.257 -0.401 -0.034 RESID 122 (G): 5.334 ----- 0.322 -0.274 ----- 1.928 RESID 123 (Y): 8.311 -0.154 0.173 -0.978 -0.273 0.123 RESID 124 (I): 6.398 0.535 4.333 -0.939 -4.442 0.327 RESID 125 (T): -2.122 -0.221 -0.547 1.405 0.543 0.399 RESID 126 (L): 2.436 -0.121 -0.668 -0.279 -1.003 0.496 RESID 127 (E): -2.904 -0.006 1.018 1.217 0.532 0.084 RESID 128 (E): -1.397 0.553 1.383 0.063 0.604 -0.305 RESID 129 (F): 2.482 0.201 -0.481 0.541 1.358 1.113 RESID 130 (L): -3.986 0.397 0.225 -0.097 -0.761 0.511 RESID 131 (E): -1.418 0.351 -0.493 -1.909 -1.032 -0.110 RESID 132 (F): 3.060 -0.270 -0.437 2.344 2.642 0.683 RESID 133 (S): 2.737 -0.514 -1.146 -2.003 -0.159 -1.286 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 66 Average Difference: 0.170 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 69 Average Difference: -0.092 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 64 Average Difference: -0.070 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.754 ppm Count: 66 Average Difference: -0.398 +/- 1.721 ppm DATA CS_STAT_INFO CB RMS: 1.980 ppm Count: 60 Average Difference: -0.387 +/- 1.958 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 66 Average Difference: -0.001 +/- 0.639 ppm