For BMRB entry 19232: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 114.682 7.518 RESID 18 (S): H 8.786 8.786 7.988 0.798 RESID 19 (Y): N 115.700 115.700 122.700 -7.000 RESID 19 (Y): H 8.135 8.135 7.717 0.418 RESID 20 (D): N 126.400 126.400 126.916 -0.516 RESID 20 (D): H 9.595 9.595 8.548 1.047 RESID 22 (T): N 113.200 113.200 116.339 -3.139 RESID 22 (T): H 8.875 8.875 7.891 0.984 RESID 23 (L): N 122.800 122.800 124.748 -1.948 RESID 23 (L): H 6.765 6.765 7.903 -1.138 RESID 26 (D): N 123.500 123.500 118.157 5.343 RESID 26 (D): H 9.395 9.395 7.576 1.819 RESID 27 (H): N 116.900 116.900 115.584 1.316 RESID 27 (H): H 7.965 7.965 8.421 -0.456 RESID 28 (I): N 113.200 113.200 118.269 -5.069 RESID 28 (I): H 8.115 8.115 7.671 0.444 RESID 29 (K): N 123.200 123.200 126.970 -3.770 RESID 29 (K): H 8.610 8.610 8.509 0.101 RESID 30 (V): N 122.300 122.300 121.735 0.565 RESID 30 (V): H 8.130 8.130 7.970 0.160 RESID 31 (Y): N 124.000 124.000 122.743 1.257 RESID 31 (Y): H 8.520 8.520 8.917 -0.397 RESID 32 (S): N 117.600 117.600 114.114 3.486 RESID 32 (S): H 7.295 7.295 7.487 -0.192 RESID 33 (R): N 125.000 125.000 125.994 -0.994 RESID 33 (R): H 9.485 9.485 8.697 0.788 RESID 34 (T): N 119.400 119.400 110.524 8.876 RESID 34 (T): H 9.235 9.235 7.771 1.464 RESID 35 (L): N 126.200 126.200 122.020 4.180 RESID 35 (L): H 9.510 9.510 8.086 1.424 RESID 36 (F): N 124.000 124.000 129.468 -5.468 RESID 36 (F): H 8.820 8.820 9.540 -0.720 RESID 37 (I): N 127.200 127.200 126.273 0.927 RESID 37 (I): H 8.260 8.260 7.885 0.375 RESID 38 (G): N 112.400 112.400 110.758 1.642 RESID 38 (G): H 8.670 8.670 8.124 0.546 RESID 39 (G): N 108.300 108.300 108.637 -0.337 RESID 39 (G): H 8.360 8.360 8.240 0.120 RESID 40 (V): N 121.200 121.200 116.881 4.319 RESID 40 (V): H 7.380 7.380 7.583 -0.203 RESID 42 (L): N 120.800 120.800 119.947 0.853 RESID 42 (L): H 8.225 8.225 7.525 0.700 RESID 43 (N): N 112.300 112.300 121.347 -9.047 RESID 43 (N): H 7.980 7.980 8.641 -0.661 RESID 44 (M): N 122.000 122.000 116.753 5.247 RESID 44 (M): H 7.470 7.470 7.858 -0.388 RESID 45 (K): N 124.100 124.100 119.822 4.278 RESID 45 (K): H 8.945 8.945 7.920 1.025 RESID 46 (E): N 122.400 122.400 126.286 -3.886 RESID 46 (E): H 9.985 9.985 9.004 0.981 RESID 47 (W): N 115.200 115.200 115.909 -0.709 RESID 47 (W): H 7.840 7.840 7.542 0.298 RESID 48 (D): N 118.900 118.900 120.674 -1.774 RESID 48 (D): H 6.700 6.700 7.349 -0.649 RESID 49 (L): N 120.300 120.300 119.635 0.665 RESID 49 (L): H 7.555 7.555 7.383 0.172 RESID 50 (A): N 118.800 118.800 121.402 -2.602 RESID 50 (A): H 7.705 7.705 7.508 0.197 RESID 51 (N): N 115.900 115.900 115.056 0.844 RESID 51 (N): H 7.805 7.805 7.747 0.058 RESID 52 (V): N 116.000 116.000 112.150 3.850 RESID 52 (V): H 7.855 7.855 7.195 0.660 RESID 53 (L): N 116.700 116.700 119.868 -3.168 RESID 53 (L): H 6.925 6.925 7.281 -0.356 RESID 54 (K): N 122.400 122.400 121.453 0.947 RESID 54 (K): H 7.120 7.120 7.735 -0.615 RESID 56 (F): N 113.000 113.000 116.033 -3.033 RESID 56 (F): H 8.285 8.285 8.333 -0.048 RESID 57 (A): N 119.300 119.300 118.564 0.736 RESID 57 (A): H 8.155 8.155 7.151 1.004 RESID 58 (E): N 119.300 119.300 120.600 -1.300 RESID 58 (E): H 8.130 8.130 8.653 -0.523 RESID 59 (V): N 124.200 124.200 121.738 2.462 RESID 59 (V): H 7.800 7.800 7.862 -0.062 RESID 60 (Q): N 130.300 130.300 126.303 3.997 RESID 60 (Q): H 8.720 8.720 8.975 -0.255 RESID 61 (S): N 111.000 111.000 114.596 -3.596 RESID 61 (S): H 7.560 7.560 7.641 -0.081 RESID 62 (V): N 121.900 121.900 125.761 -3.861 RESID 62 (V): H 8.310 8.310 8.592 -0.282 RESID 63 (I): N 127.700 127.700 122.145 5.555 RESID 63 (I): H 8.735 8.735 8.925 -0.190 RESID 64 (L): N 130.400 130.400 126.925 3.475 RESID 64 (L): H 9.160 9.160 8.501 0.659 RESID 69 (K): N 116.400 116.400 116.349 0.051 RESID 69 (K): H 7.665 7.665 7.673 -0.008 RESID 70 (H): N 113.800 113.800 116.566 -2.766 RESID 70 (H): H 7.510 7.510 7.488 0.022 RESID 71 (A): N 120.500 120.500 125.821 -5.321 RESID 71 (A): H 8.745 8.745 7.823 0.922 RESID 72 (F): N 118.100 118.100 118.150 -0.050 RESID 72 (F): H 8.685 8.685 8.523 0.162 RESID 73 (V): N 125.900 125.900 115.338 10.562 RESID 73 (V): H 9.425 9.425 9.274 0.151 RESID 74 (K): N 129.700 129.700 124.291 5.409 RESID 74 (K): H 8.725 8.725 8.692 0.033 RESID 75 (V): N 118.800 118.800 119.926 -1.126 RESID 75 (V): H 8.385 8.385 8.415 -0.030 RESID 76 (Y): N 114.800 114.800 126.305 -11.505 RESID 76 (Y): H 6.995 6.995 8.601 -1.606 RESID 77 (S): N 107.200 107.200 114.066 -6.866 RESID 77 (S): H 7.150 7.150 7.564 -0.414 RESID 78 (R): N 124.900 124.900 124.396 0.504 RESID 78 (R): H 9.225 9.225 8.956 0.269 RESID 79 (H): N 119.900 119.900 117.279 2.621 RESID 79 (H): H 9.105 9.105 7.923 1.182 RESID 80 (E): N 118.200 118.200 119.590 -1.390 RESID 80 (E): H 7.690 7.690 7.671 0.019 RESID 81 (A): N 123.500 123.500 122.665 0.835 RESID 81 (A): H 7.695 7.695 7.415 0.280 RESID 82 (E): N 116.400 116.400 116.744 -0.344 RESID 82 (E): H 8.450 8.450 7.643 0.807 RESID 83 (N): N 118.500 118.500 117.304 1.196 RESID 83 (N): H 7.835 7.835 7.600 0.235 RESID 84 (V): N 118.300 118.300 121.467 -3.167 RESID 84 (V): H 7.785 7.785 7.457 0.328 RESID 85 (L): N 119.400 119.400 118.283 1.117 RESID 85 (L): H 7.590 7.590 7.560 0.030 RESID 86 (Q): N 113.600 113.600 119.976 -6.376 RESID 86 (Q): H 7.985 7.985 7.706 0.279 RESID 87 (N): N 112.000 112.000 117.757 -5.757 RESID 87 (N): H 7.545 7.545 7.663 -0.118 RESID 88 (F): N 121.900 121.900 116.496 5.404 RESID 88 (F): H 8.265 8.265 8.657 -0.392 RESID 89 (N): N 126.900 126.900 114.937 11.963 RESID 89 (N): H 8.515 8.515 7.712 0.803 RESID 90 (K): N 119.900 119.900 118.773 1.127 RESID 90 (K): H 7.655 7.655 7.703 -0.048 RESID 91 (D): N 115.600 115.600 120.972 -5.372 RESID 91 (D): H 8.050 8.050 7.794 0.256 RESID 92 (G): N 108.400 108.400 106.180 2.220 RESID 92 (G): H 7.425 7.425 8.455 -1.030 RESID 93 (A): N 122.000 122.000 121.208 0.792 RESID 93 (A): H 7.545 7.545 8.009 -0.464 RESID 94 (L): N 115.600 115.600 122.818 -7.218 RESID 94 (L): H 8.455 8.455 8.051 0.404 RESID 96 (L): N 115.700 115.700 118.254 -2.554 RESID 96 (L): H 5.775 5.775 7.610 -1.835 RESID 97 (R): N 123.300 123.300 122.366 0.934 RESID 97 (R): H 8.290 8.290 8.840 -0.550 RESID 98 (T): N 120.000 120.000 116.243 3.757 RESID 98 (T): H 8.280 8.280 8.058 0.222 RESID 99 (R): N 122.300 122.300 125.066 -2.766 RESID 99 (R): H 9.005 9.005 8.755 0.250 RESID 100 (W): N 120.100 120.100 120.596 -0.496 RESID 100 (W): H 8.325 8.325 8.844 -0.519 RESID 101 (G): N 107.300 107.300 107.052 0.248 RESID 101 (G): H 8.940 8.940 8.042 0.898 RESID 102 (V): N 119.800 119.800 118.495 1.305 RESID 102 (V): H 8.130 8.130 8.215 -0.085 RESID 103 (G): N 117.200 117.200 114.443 2.757 RESID 103 (G): H 9.440 9.440 7.976 1.464 RESID 104 (F): N 120.600 120.600 118.909 1.691 RESID 104 (F): H 7.280 7.280 8.073 -0.793 RESID 105 (G): N 117.100 117.100 108.936 8.164 RESID 105 (G): H 8.565 8.565 7.948 0.617 RESID 109 (C): N 115.300 115.300 115.472 -0.172 RESID 109 (C): H 6.915 6.915 8.216 -1.301 RESID 110 (C): N 119.000 119.000 122.891 -3.891 RESID 110 (C): H 7.130 7.130 8.187 -1.057 RESID 111 (D): N 128.800 128.800 120.116 8.684 RESID 111 (D): H 8.245 8.245 7.787 0.459 RESID 112 (Y): N 124.400 124.400 120.799 3.601 RESID 112 (Y): H 8.425 8.425 8.522 -0.097 RESID 113 (Q): N 117.900 117.900 118.464 -0.564 RESID 113 (Q): H 8.065 8.065 8.025 0.040 RESID 114 (H): N 114.200 114.200 115.327 -1.127 RESID 114 (H): H 6.925 6.925 7.857 -0.932 RESID 115 (G): N 109.200 109.200 105.955 3.245 RESID 115 (G): H 8.430 8.430 7.574 0.856 RESID 116 (Y): N 115.800 115.800 118.780 -2.980 RESID 116 (Y): H 6.695 6.695 7.459 -0.764 RESID 117 (S): N 116.200 116.200 115.549 0.651 RESID 117 (S): H 8.745 8.745 7.808 0.937 RESID 118 (I): N 126.500 126.500 119.187 7.313 RESID 118 (I): H 7.560 7.560 8.348 -0.788 RESID 121 (M): N 124.000 124.000 113.554 10.446 RESID 121 (M): H 8.885 8.885 7.987 0.898 RESID 122 (H): N 113.700 113.700 116.560 -2.860 RESID 122 (H): H 7.855 7.855 7.494 0.361 RESID 123 (R): N 117.500 117.500 121.168 -3.668 RESID 123 (R): H 7.320 7.320 7.584 -0.264 RESID 124 (L): N 119.300 119.300 119.677 -0.377 RESID 124 (L): H 7.120 7.120 7.533 -0.413 RESID 125 (T): N 116.000 116.000 115.147 0.853 RESID 125 (T): H 9.485 9.485 7.203 2.282 RESID 126 (D): N 121.700 121.700 120.126 1.574 RESID 126 (D): H 8.750 8.750 7.629 1.121 RESID 127 (A): N 123.300 123.300 121.106 2.194 RESID 127 (A): H 8.105 8.105 7.556 0.549 RESID 128 (D): N 118.700 118.700 118.101 0.599 RESID 128 (D): H 7.675 7.675 7.799 -0.124 RESID 129 (K): N 120.100 120.100 118.780 1.320 RESID 129 (K): H 7.985 7.985 7.556 0.429 RESID 130 (K): N 121.500 121.500 120.183 1.317 RESID 130 (K): H 7.705 7.705 7.519 0.186 RESID 131 (W): N 122.200 122.200 118.618 3.582 RESID 131 (W): H 8.905 8.905 7.462 1.444 RESID 132 (S): N 111.800 111.800 113.778 -1.978 RESID 132 (S): H 7.880 7.880 7.908 -0.028 RESID 133 (V): N 110.900 110.900 119.348 -8.448 RESID 133 (V): H 6.685 6.685 7.316 -0.631 RESID 134 (S): N 112.900 112.900 115.283 -2.383 RESID 134 (S): H 7.495 7.495 7.638 -0.143 RESID 135 (A): N 125.800 125.800 124.710 1.090 RESID 135 (A): H 7.735 7.735 8.653 -0.918 RESID 136 (Q): N 118.500 118.500 116.850 1.650 RESID 136 (Q): H 8.825 8.825 8.489 0.336 RESID 137 (W): N 120.200 120.200 119.512 0.688 RESID 137 (W): H 8.385 8.385 7.635 0.750 RESID 138 (G): N 107.300 107.300 108.713 -1.413 RESID 138 (G): H 8.400 8.400 8.556 -0.156 RESID 139 (G): N 101.600 101.600 107.316 -5.716 RESID 139 (G): H 8.400 8.400 8.316 0.084 RESID 140 (T): N 107.900 107.900 114.732 -6.832 RESID 140 (T): H 8.495 8.495 8.260 0.235 RESID 141 (S): N 120.200 120.200 114.911 5.289 RESID 141 (S): H 9.350 9.350 8.538 0.812 RESID 142 (G): N 105.800 105.800 107.216 -1.416 RESID 142 (G): H 7.880 7.880 8.126 -0.246 RESID 143 (Q): N 123.100 123.100 116.926 6.174 RESID 143 (Q): H 7.350 7.350 7.674 -0.324 RESID 145 (L): N 118.500 118.500 115.167 3.333 RESID 145 (L): H 8.130 8.130 7.617 0.513 RESID 146 (V): N 116.600 116.600 111.909 4.691 RESID 146 (V): H 6.550 6.550 7.276 -0.726 RESID 147 (T): N 117.400 117.400 114.736 2.664 RESID 147 (T): H 8.355 8.355 7.447 0.908 RESID 148 (G): N 113.700 113.700 110.151 3.549 RESID 148 (G): H 8.970 8.970 7.480 1.490 RESID 149 (I): N 121.700 121.700 122.333 -0.633 RESID 149 (I): H 7.865 7.865 7.540 0.325 RESID 150 (V): N 125.800 125.800 109.557 16.243 RESID 150 (V): H 8.120 8.120 7.961 0.159 RESID 151 (F): N 118.300 118.300 119.065 -0.765 RESID 151 (F): H 7.965 7.965 7.732 0.233 RESID 152 (E): N 118.100 118.100 122.489 -4.389 RESID 152 (E): H 9.530 9.530 8.836 0.694 RESID 158 (V): N 126.000 126.000 129.197 -3.197 RESID 158 (V): H 8.200 8.200 8.171 0.029 RESID 159 (G): N 113.000 113.000 113.810 -0.810 RESID 159 (G): H 8.440 8.440 8.387 0.053 RESID 160 (E): N 120.700 120.700 119.145 1.555 RESID 160 (E): H 8.270 8.270 9.024 -0.754 RESID 162 (V): N 120.000 120.000 121.269 -1.269 RESID 162 (V): H 7.960 7.960 8.145 -0.185 N HA C CA CB H RESID 19 (Y): -7.000 ----- ----- ----- ----- 0.418 RESID 20 (D): -0.516 ----- ----- ----- ----- 1.047 RESID 22 (T): -3.139 ----- ----- ----- ----- 0.984 RESID 23 (L): -1.948 ----- ----- ----- ----- -1.138 RESID 26 (D): 5.343 ----- ----- ----- ----- 1.819 RESID 27 (H): 1.316 ----- ----- ----- ----- -0.456 RESID 28 (I): -5.069 ----- ----- ----- ----- 0.444 RESID 29 (K): -3.770 ----- ----- ----- ----- 0.101 RESID 30 (V): 0.565 ----- ----- ----- ----- 0.160 RESID 31 (Y): 1.257 ----- ----- ----- ----- -0.397 RESID 32 (S): 3.486 ----- ----- ----- ----- -0.192 RESID 33 (R): -0.994 ----- ----- ----- ----- 0.788 RESID 34 (T): 8.876 ----- ----- ----- ----- 1.464 RESID 35 (L): 4.180 ----- ----- ----- ----- 1.424 RESID 36 (F): -5.468 ----- ----- ----- ----- -0.720 RESID 37 (I): 0.927 ----- ----- ----- ----- 0.375 RESID 38 (G): 1.642 ----- ----- ----- ----- 0.546 RESID 39 (G): -0.337 ----- ----- ----- ----- 0.120 RESID 40 (V): 4.319 ----- ----- ----- ----- -0.203 RESID 42 (L): 0.853 ----- ----- ----- ----- 0.700 RESID 43 (N): -9.047 ----- ----- ----- ----- -0.661 RESID 44 (M): 5.247 ----- ----- ----- ----- -0.388 RESID 45 (K): 4.278 ----- ----- ----- ----- 1.025 RESID 46 (E): -3.886 ----- ----- ----- ----- 0.981 RESID 47 (W): -0.709 ----- ----- ----- ----- 0.298 RESID 48 (D): -1.774 ----- ----- ----- ----- -0.649 RESID 49 (L): 0.665 ----- ----- ----- ----- 0.172 RESID 50 (A): -2.602 ----- ----- ----- ----- 0.197 RESID 51 (N): 0.844 ----- ----- ----- ----- 0.058 RESID 52 (V): 3.850 ----- ----- ----- ----- 0.660 RESID 53 (L): -3.168 ----- ----- ----- ----- -0.356 RESID 54 (K): 0.947 ----- ----- ----- ----- -0.615 RESID 56 (F): -3.033 ----- ----- ----- ----- -0.048 RESID 57 (A): 0.736 ----- ----- ----- ----- 1.004 RESID 58 (E): -1.300 ----- ----- ----- ----- -0.523 RESID 59 (V): 2.462 ----- ----- ----- ----- -0.062 RESID 60 (Q): 3.997 ----- ----- ----- ----- -0.255 RESID 61 (S): -3.596 ----- ----- ----- ----- -0.081 RESID 62 (V): -3.861 ----- ----- ----- ----- -0.282 RESID 63 (I): 5.555 ----- ----- ----- ----- -0.190 RESID 64 (L): 3.475 ----- ----- ----- ----- 0.659 RESID 69 (K): 0.051 ----- ----- ----- ----- -0.008 RESID 70 (H): -2.766 ----- ----- ----- ----- 0.022 RESID 71 (A): -5.321 ----- ----- ----- ----- 0.922 RESID 72 (F): -0.050 ----- ----- ----- ----- 0.162 RESID 73 (V): 10.562 ----- ----- ----- ----- 0.151 RESID 74 (K): 5.409 ----- ----- ----- ----- 0.033 RESID 75 (V): -1.126 ----- ----- ----- ----- -0.030 RESID 76 (Y): -11.505 ----- ----- ----- ----- -1.606 RESID 77 (S): -6.866 ----- ----- ----- ----- -0.414 RESID 78 (R): 0.504 ----- ----- ----- ----- 0.269 RESID 79 (H): 2.621 ----- ----- ----- ----- 1.182 RESID 80 (E): -1.390 ----- ----- ----- ----- 0.019 RESID 81 (A): 0.835 ----- ----- ----- ----- 0.280 RESID 82 (E): -0.344 ----- ----- ----- ----- 0.807 RESID 83 (N): 1.196 ----- ----- ----- ----- 0.235 RESID 84 (V): -3.167 ----- ----- ----- ----- 0.328 RESID 85 (L): 1.117 ----- ----- ----- ----- 0.030 RESID 86 (Q): -6.376 ----- ----- ----- ----- 0.279 RESID 87 (N): -5.757 ----- ----- ----- ----- -0.118 RESID 88 (F): 5.404 ----- ----- ----- ----- -0.392 RESID 89 (N): 11.963 ----- ----- ----- ----- 0.803 RESID 90 (K): 1.127 ----- ----- ----- ----- -0.048 RESID 91 (D): -5.372 ----- ----- ----- ----- 0.256 RESID 92 (G): 2.220 ----- ----- ----- ----- -1.030 RESID 93 (A): 0.792 ----- ----- ----- ----- -0.464 RESID 94 (L): -7.218 ----- ----- ----- ----- 0.404 RESID 96 (L): -2.554 ----- ----- ----- ----- -1.835 RESID 97 (R): 0.934 ----- ----- ----- ----- -0.550 RESID 98 (T): 3.757 ----- ----- ----- ----- 0.222 RESID 99 (R): -2.766 ----- ----- ----- ----- 0.250 RESID 100 (W): -0.496 ----- ----- ----- ----- -0.519 RESID 101 (G): 0.248 ----- ----- ----- ----- 0.898 RESID 102 (V): 1.305 ----- ----- ----- ----- -0.085 RESID 103 (G): 2.757 ----- ----- ----- ----- 1.464 RESID 104 (F): 1.691 ----- ----- ----- ----- -0.793 RESID 105 (G): 8.164 ----- ----- ----- ----- 0.617 RESID 109 (C): -0.172 ----- ----- ----- ----- -1.301 RESID 110 (C): -3.891 ----- ----- ----- ----- -1.057 RESID 111 (D): 8.684 ----- ----- ----- ----- 0.459 RESID 112 (Y): 3.601 ----- ----- ----- ----- -0.097 RESID 113 (Q): -0.564 ----- ----- ----- ----- 0.040 RESID 114 (H): -1.127 ----- ----- ----- ----- -0.932 RESID 115 (G): 3.245 ----- ----- ----- ----- 0.856 RESID 116 (Y): -2.980 ----- ----- ----- ----- -0.764 RESID 117 (S): 0.651 ----- ----- ----- ----- 0.937 RESID 118 (I): 7.313 ----- ----- ----- ----- -0.788 RESID 121 (M): 10.446 ----- ----- ----- ----- 0.898 RESID 122 (H): -2.860 ----- ----- ----- ----- 0.361 RESID 123 (R): -3.668 ----- ----- ----- ----- -0.264 RESID 124 (L): -0.377 ----- ----- ----- ----- -0.413 RESID 125 (T): 0.853 ----- ----- ----- ----- 2.282 RESID 126 (D): 1.574 ----- ----- ----- ----- 1.121 RESID 127 (A): 2.194 ----- ----- ----- ----- 0.549 RESID 128 (D): 0.599 ----- ----- ----- ----- -0.124 RESID 129 (K): 1.320 ----- ----- ----- ----- 0.429 RESID 130 (K): 1.317 ----- ----- ----- ----- 0.186 RESID 131 (W): 3.582 ----- ----- ----- ----- 1.444 RESID 132 (S): -1.978 ----- ----- ----- ----- -0.028 RESID 133 (V): -8.448 ----- ----- ----- ----- -0.631 RESID 134 (S): -2.383 ----- ----- ----- ----- -0.143 RESID 135 (A): 1.090 ----- ----- ----- ----- -0.918 RESID 136 (Q): 1.650 ----- ----- ----- ----- 0.336 RESID 137 (W): 0.688 ----- ----- ----- ----- 0.750 RESID 138 (G): -1.413 ----- ----- ----- ----- -0.156 RESID 139 (G): -5.716 ----- ----- ----- ----- 0.084 RESID 140 (T): -6.832 ----- ----- ----- ----- 0.235 RESID 141 (S): 5.289 ----- ----- ----- ----- 0.812 RESID 142 (G): -1.416 ----- ----- ----- ----- -0.246 RESID 143 (Q): 6.174 ----- ----- ----- ----- -0.324 RESID 145 (L): 3.333 ----- ----- ----- ----- 0.513 RESID 146 (V): 4.691 ----- ----- ----- ----- -0.726 RESID 147 (T): 2.664 ----- ----- ----- ----- 0.908 RESID 148 (G): 3.549 ----- ----- ----- ----- 1.490 RESID 149 (I): -0.633 ----- ----- ----- ----- 0.325 RESID 150 (V): 16.243 ----- ----- ----- ----- 0.159 RESID 151 (F): -0.765 ----- ----- ----- ----- 0.233 RESID 152 (E): -4.389 ----- ----- ----- ----- 0.694 RESID 158 (V): -3.197 ----- ----- ----- ----- 0.029 RESID 159 (G): -0.810 ----- ----- ----- ----- 0.053 RESID 160 (E): 1.555 ----- ----- ----- ----- -0.754 RESID 162 (V): -1.269 ----- ----- ----- ----- -0.185 DATA CS_STAT_INFO N RMS: 4.400 ppm Count: 123 Average Difference: -0.391 +/- 4.400 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 123 Average Difference: -0.139 +/- 0.698 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 120.609 1.591 RESID 18 (S): H 8.786 8.786 7.805 0.981 RESID 19 (Y): N 115.700 115.700 122.305 -6.605 RESID 19 (Y): H 8.135 8.135 8.580 -0.445 RESID 20 (D): N 126.400 126.400 124.979 1.421 RESID 20 (D): H 9.595 9.595 8.009 1.586 RESID 22 (T): N 113.200 113.200 116.165 -2.965 RESID 22 (T): H 8.875 8.875 7.610 1.265 RESID 23 (L): N 122.800 122.800 125.424 -2.624 RESID 23 (L): H 6.765 6.765 7.689 -0.924 RESID 26 (D): N 123.500 123.500 120.618 2.882 RESID 26 (D): H 9.395 9.395 7.909 1.486 RESID 27 (H): N 116.900 116.900 119.978 -3.078 RESID 27 (H): H 7.965 7.965 8.206 -0.241 RESID 28 (I): N 113.200 113.200 123.037 -9.837 RESID 28 (I): H 8.115 8.115 8.338 -0.223 RESID 29 (K): N 123.200 123.200 125.046 -1.846 RESID 29 (K): H 8.610 8.610 8.403 0.207 RESID 30 (V): N 122.300 122.300 117.830 4.470 RESID 30 (V): H 8.130 8.130 7.930 0.200 RESID 31 (Y): N 124.000 124.000 116.285 7.715 RESID 31 (Y): H 8.520 8.520 7.445 1.075 RESID 32 (S): N 117.600 117.600 117.348 0.252 RESID 32 (S): H 7.295 7.295 8.870 -1.575 RESID 33 (R): N 125.000 125.000 126.112 -1.112 RESID 33 (R): H 9.485 9.485 8.445 1.040 RESID 34 (T): N 119.400 119.400 113.120 6.280 RESID 34 (T): H 9.235 9.235 8.808 0.427 RESID 35 (L): N 126.200 126.200 123.003 3.197 RESID 35 (L): H 9.510 9.510 8.031 1.479 RESID 36 (F): N 124.000 124.000 128.002 -4.002 RESID 36 (F): H 8.820 8.820 9.524 -0.704 RESID 37 (I): N 127.200 127.200 123.426 3.774 RESID 37 (I): H 8.260 8.260 8.060 0.200 RESID 38 (G): N 112.400 112.400 110.895 1.505 RESID 38 (G): H 8.670 8.670 8.815 -0.145 RESID 39 (G): N 108.300 108.300 107.565 0.735 RESID 39 (G): H 8.360 8.360 8.525 -0.165 RESID 40 (V): N 121.200 121.200 115.596 5.604 RESID 40 (V): H 7.380 7.380 7.252 0.128 RESID 42 (L): N 120.800 120.800 117.239 3.561 RESID 42 (L): H 8.225 8.225 7.515 0.710 RESID 43 (N): N 112.300 112.300 121.217 -8.917 RESID 43 (N): H 7.980 7.980 8.732 -0.752 RESID 44 (M): N 122.000 122.000 114.517 7.483 RESID 44 (M): H 7.470 7.470 7.764 -0.294 RESID 45 (K): N 124.100 124.100 120.706 3.394 RESID 45 (K): H 8.945 8.945 7.878 1.067 RESID 46 (E): N 122.400 122.400 124.181 -1.781 RESID 46 (E): H 9.985 9.985 8.791 1.194 RESID 47 (W): N 115.200 115.200 117.282 -2.082 RESID 47 (W): H 7.840 7.840 7.690 0.150 RESID 48 (D): N 118.900 118.900 119.137 -0.237 RESID 48 (D): H 6.700 6.700 7.597 -0.897 RESID 49 (L): N 120.300 120.300 121.168 -0.868 RESID 49 (L): H 7.555 7.555 7.633 -0.078 RESID 50 (A): N 118.800 118.800 121.318 -2.518 RESID 50 (A): H 7.705 7.705 7.462 0.243 RESID 51 (N): N 115.900 115.900 116.450 -0.550 RESID 51 (N): H 7.805 7.805 7.993 -0.188 RESID 52 (V): N 116.000 116.000 111.839 4.161 RESID 52 (V): H 7.855 7.855 7.366 0.489 RESID 53 (L): N 116.700 116.700 119.846 -3.146 RESID 53 (L): H 6.925 6.925 7.289 -0.364 RESID 54 (K): N 122.400 122.400 121.555 0.845 RESID 54 (K): H 7.120 7.120 8.365 -1.245 RESID 56 (F): N 113.000 113.000 115.165 -2.165 RESID 56 (F): H 8.285 8.285 8.245 0.040 RESID 57 (A): N 119.300 119.300 117.572 1.728 RESID 57 (A): H 8.155 8.155 7.237 0.918 RESID 58 (E): N 119.300 119.300 120.590 -1.290 RESID 58 (E): H 8.130 8.130 8.752 -0.622 RESID 59 (V): N 124.200 124.200 121.394 2.806 RESID 59 (V): H 7.800 7.800 7.917 -0.117 RESID 60 (Q): N 130.300 130.300 126.905 3.395 RESID 60 (Q): H 8.720 8.720 9.073 -0.353 RESID 61 (S): N 111.000 111.000 113.709 -2.709 RESID 61 (S): H 7.560 7.560 7.708 -0.148 RESID 62 (V): N 121.900 121.900 124.076 -2.176 RESID 62 (V): H 8.310 8.310 8.454 -0.144 RESID 63 (I): N 127.700 127.700 123.162 4.538 RESID 63 (I): H 8.735 8.735 7.987 0.748 RESID 64 (L): N 130.400 130.400 128.354 2.046 RESID 64 (L): H 9.160 9.160 9.044 0.116 RESID 69 (K): N 116.400 116.400 116.868 -0.468 RESID 69 (K): H 7.665 7.665 7.562 0.103 RESID 70 (H): N 113.800 113.800 117.212 -3.412 RESID 70 (H): H 7.510 7.510 7.369 0.141 RESID 71 (A): N 120.500 120.500 123.782 -3.282 RESID 71 (A): H 8.745 8.745 8.511 0.234 RESID 72 (F): N 118.100 118.100 120.974 -2.874 RESID 72 (F): H 8.685 8.685 8.291 0.394 RESID 73 (V): N 125.900 125.900 121.234 4.666 RESID 73 (V): H 9.425 9.425 8.734 0.691 RESID 74 (K): N 129.700 129.700 122.827 6.873 RESID 74 (K): H 8.725 8.725 7.898 0.827 RESID 75 (V): N 118.800 118.800 119.737 -0.937 RESID 75 (V): H 8.385 8.385 8.450 -0.065 RESID 76 (Y): N 114.800 114.800 123.349 -8.549 RESID 76 (Y): H 6.995 6.995 8.091 -1.096 RESID 77 (S): N 107.200 107.200 112.518 -5.318 RESID 77 (S): H 7.150 7.150 7.644 -0.494 RESID 78 (R): N 124.900 124.900 127.244 -2.344 RESID 78 (R): H 9.225 9.225 8.754 0.471 RESID 79 (H): N 119.900 119.900 116.651 3.249 RESID 79 (H): H 9.105 9.105 7.659 1.446 RESID 80 (E): N 118.200 118.200 118.440 -0.240 RESID 80 (E): H 7.690 7.690 7.747 -0.057 RESID 81 (A): N 123.500 123.500 123.051 0.449 RESID 81 (A): H 7.695 7.695 7.458 0.237 RESID 82 (E): N 116.400 116.400 117.508 -1.108 RESID 82 (E): H 8.450 8.450 7.687 0.763 RESID 83 (N): N 118.500 118.500 116.630 1.870 RESID 83 (N): H 7.835 7.835 7.703 0.132 RESID 84 (V): N 118.300 118.300 121.077 -2.777 RESID 84 (V): H 7.785 7.785 7.459 0.326 RESID 85 (L): N 119.400 119.400 118.282 1.118 RESID 85 (L): H 7.590 7.590 7.589 0.001 RESID 86 (Q): N 113.600 113.600 118.338 -4.738 RESID 86 (Q): H 7.985 7.985 7.576 0.409 RESID 87 (N): N 112.000 112.000 115.341 -3.341 RESID 87 (N): H 7.545 7.545 7.429 0.116 RESID 88 (F): N 121.900 121.900 118.828 3.072 RESID 88 (F): H 8.265 8.265 8.004 0.261 RESID 89 (N): N 126.900 126.900 116.655 10.245 RESID 89 (N): H 8.515 8.515 7.611 0.904 RESID 90 (K): N 119.900 119.900 118.971 0.929 RESID 90 (K): H 7.655 7.655 7.533 0.122 RESID 91 (D): N 115.600 115.600 119.166 -3.566 RESID 91 (D): H 8.050 8.050 7.843 0.207 RESID 92 (G): N 108.400 108.400 108.250 0.150 RESID 92 (G): H 7.425 7.425 8.242 -0.817 RESID 93 (A): N 122.000 122.000 120.504 1.496 RESID 93 (A): H 7.545 7.545 8.103 -0.558 RESID 94 (L): N 115.600 115.600 120.405 -4.805 RESID 94 (L): H 8.455 8.455 8.140 0.315 RESID 96 (L): N 115.700 115.700 121.403 -5.703 RESID 96 (L): H 5.775 5.775 7.635 -1.860 RESID 97 (R): N 123.300 123.300 127.889 -4.589 RESID 97 (R): H 8.290 8.290 8.288 0.002 RESID 98 (T): N 120.000 120.000 120.155 -0.155 RESID 98 (T): H 8.280 8.280 7.964 0.316 RESID 99 (R): N 122.300 122.300 125.084 -2.784 RESID 99 (R): H 9.005 9.005 8.899 0.106 RESID 100 (W): N 120.100 120.100 122.226 -2.126 RESID 100 (W): H 8.325 8.325 8.279 0.046 RESID 101 (G): N 107.300 107.300 107.345 -0.045 RESID 101 (G): H 8.940 8.940 8.848 0.092 RESID 102 (V): N 119.800 119.800 119.651 0.149 RESID 102 (V): H 8.130 8.130 8.454 -0.324 RESID 103 (G): N 117.200 117.200 113.262 3.938 RESID 103 (G): H 9.440 9.440 8.583 0.857 RESID 104 (F): N 120.600 120.600 123.089 -2.489 RESID 104 (F): H 7.280 7.280 8.356 -1.076 RESID 105 (G): N 117.100 117.100 111.387 5.713 RESID 105 (G): H 8.565 8.565 7.499 1.066 RESID 109 (C): N 115.300 115.300 120.354 -5.054 RESID 109 (C): H 6.915 6.915 7.774 -0.859 RESID 110 (C): N 119.000 119.000 120.387 -1.387 RESID 110 (C): H 7.130 7.130 7.739 -0.609 RESID 111 (D): N 128.800 128.800 119.374 9.426 RESID 111 (D): H 8.245 8.245 7.278 0.967 RESID 112 (Y): N 124.400 124.400 122.189 2.211 RESID 112 (Y): H 8.425 8.425 8.632 -0.207 RESID 113 (Q): N 117.900 117.900 115.752 2.148 RESID 113 (Q): H 8.065 8.065 8.590 -0.525 RESID 114 (H): N 114.200 114.200 116.438 -2.238 RESID 114 (H): H 6.925 6.925 7.807 -0.882 RESID 115 (G): N 109.200 109.200 107.965 1.235 RESID 115 (G): H 8.430 8.430 7.530 0.900 RESID 116 (Y): N 115.800 115.800 115.096 0.704 RESID 116 (Y): H 6.695 6.695 7.257 -0.562 RESID 117 (S): N 116.200 116.200 115.643 0.557 RESID 117 (S): H 8.745 8.745 7.905 0.840 RESID 118 (I): N 126.500 126.500 121.175 5.325 RESID 118 (I): H 7.560 7.560 7.739 -0.179 RESID 121 (M): N 124.000 124.000 117.584 6.416 RESID 121 (M): H 8.885 8.885 7.978 0.907 RESID 122 (H): N 113.700 113.700 117.443 -3.743 RESID 122 (H): H 7.855 7.855 7.931 -0.076 RESID 123 (R): N 117.500 117.500 119.537 -2.037 RESID 123 (R): H 7.320 7.320 7.731 -0.411 RESID 124 (L): N 119.300 119.300 119.628 -0.328 RESID 124 (L): H 7.120 7.120 7.835 -0.715 RESID 125 (T): N 116.000 116.000 110.488 5.512 RESID 125 (T): H 9.485 9.485 8.105 1.380 RESID 126 (D): N 121.700 121.700 123.468 -1.768 RESID 126 (D): H 8.750 8.750 7.774 0.976 RESID 127 (A): N 123.300 123.300 120.161 3.139 RESID 127 (A): H 8.105 8.105 7.580 0.525 RESID 128 (D): N 118.700 118.700 118.320 0.380 RESID 128 (D): H 7.675 7.675 7.881 -0.206 RESID 129 (K): N 120.100 120.100 119.379 0.721 RESID 129 (K): H 7.985 7.985 7.575 0.410 RESID 130 (K): N 121.500 121.500 118.886 2.614 RESID 130 (K): H 7.705 7.705 7.429 0.276 RESID 131 (W): N 122.200 122.200 119.072 3.128 RESID 131 (W): H 8.905 8.905 7.418 1.487 RESID 132 (S): N 111.800 111.800 112.453 -0.653 RESID 132 (S): H 7.880 7.880 7.759 0.121 RESID 133 (V): N 110.900 110.900 118.623 -7.723 RESID 133 (V): H 6.685 6.685 7.278 -0.593 RESID 134 (S): N 112.900 112.900 116.567 -3.667 RESID 134 (S): H 7.495 7.495 7.499 -0.004 RESID 135 (A): N 125.800 125.800 122.409 3.391 RESID 135 (A): H 7.735 7.735 7.826 -0.091 RESID 136 (Q): N 118.500 118.500 118.588 -0.088 RESID 136 (Q): H 8.825 8.825 8.167 0.658 RESID 137 (W): N 120.200 120.200 120.114 0.086 RESID 137 (W): H 8.385 8.385 7.860 0.525 RESID 138 (G): N 107.300 107.300 105.812 1.488 RESID 138 (G): H 8.400 8.400 7.758 0.642 RESID 139 (G): N 101.600 101.600 106.259 -4.659 RESID 139 (G): H 8.400 8.400 8.102 0.298 RESID 140 (T): N 107.900 107.900 109.758 -1.858 RESID 140 (T): H 8.495 8.495 8.702 -0.207 RESID 141 (S): N 120.200 120.200 112.253 7.947 RESID 141 (S): H 9.350 9.350 8.052 1.298 RESID 142 (G): N 105.800 105.800 107.991 -2.191 RESID 142 (G): H 7.880 7.880 8.223 -0.343 RESID 143 (Q): N 123.100 123.100 117.180 5.920 RESID 143 (Q): H 7.350 7.350 7.816 -0.466 RESID 145 (L): N 118.500 118.500 115.579 2.921 RESID 145 (L): H 8.130 8.130 7.746 0.384 RESID 146 (V): N 116.600 116.600 112.802 3.798 RESID 146 (V): H 6.550 6.550 7.323 -0.773 RESID 147 (T): N 117.400 117.400 109.497 7.903 RESID 147 (T): H 8.355 8.355 7.477 0.878 RESID 148 (G): N 113.700 113.700 109.887 3.813 RESID 148 (G): H 8.970 8.970 7.516 1.454 RESID 149 (I): N 121.700 121.700 121.917 -0.217 RESID 149 (I): H 7.865 7.865 7.615 0.250 RESID 150 (V): N 125.800 125.800 113.821 11.979 RESID 150 (V): H 8.120 8.120 8.204 -0.084 RESID 151 (F): N 118.300 118.300 118.594 -0.294 RESID 151 (F): H 7.965 7.965 7.668 0.297 RESID 152 (E): N 118.100 118.100 122.510 -4.410 RESID 152 (E): H 9.530 9.530 7.412 2.118 RESID 158 (V): N 126.000 126.000 122.091 3.909 RESID 158 (V): H 8.200 8.200 8.524 -0.324 RESID 159 (G): N 113.000 113.000 114.200 -1.200 RESID 159 (G): H 8.440 8.440 8.632 -0.192 RESID 160 (E): N 120.700 120.700 120.703 -0.003 RESID 160 (E): H 8.270 8.270 8.182 0.088 RESID 162 (V): N 120.000 120.000 120.558 -0.558 RESID 162 (V): H 7.960 7.960 7.727 0.233 N HA C CA CB H RESID 19 (Y): -6.605 ----- ----- ----- ----- -0.445 RESID 20 (D): 1.421 ----- ----- ----- ----- 1.586 RESID 22 (T): -2.965 ----- ----- ----- ----- 1.265 RESID 23 (L): -2.624 ----- ----- ----- ----- -0.924 RESID 26 (D): 2.882 ----- ----- ----- ----- 1.486 RESID 27 (H): -3.078 ----- ----- ----- ----- -0.241 RESID 28 (I): -9.837 ----- ----- ----- ----- -0.223 RESID 29 (K): -1.846 ----- ----- ----- ----- 0.207 RESID 30 (V): 4.470 ----- ----- ----- ----- 0.200 RESID 31 (Y): 7.715 ----- ----- ----- ----- 1.075 RESID 32 (S): 0.252 ----- ----- ----- ----- -1.575 RESID 33 (R): -1.112 ----- ----- ----- ----- 1.040 RESID 34 (T): 6.280 ----- ----- ----- ----- 0.427 RESID 35 (L): 3.197 ----- ----- ----- ----- 1.479 RESID 36 (F): -4.002 ----- ----- ----- ----- -0.704 RESID 37 (I): 3.774 ----- ----- ----- ----- 0.200 RESID 38 (G): 1.505 ----- ----- ----- ----- -0.145 RESID 39 (G): 0.735 ----- ----- ----- ----- -0.165 RESID 40 (V): 5.604 ----- ----- ----- ----- 0.128 RESID 42 (L): 3.561 ----- ----- ----- ----- 0.710 RESID 43 (N): -8.917 ----- ----- ----- ----- -0.752 RESID 44 (M): 7.483 ----- ----- ----- ----- -0.294 RESID 45 (K): 3.394 ----- ----- ----- ----- 1.067 RESID 46 (E): -1.781 ----- ----- ----- ----- 1.194 RESID 47 (W): -2.082 ----- ----- ----- ----- 0.150 RESID 48 (D): -0.237 ----- ----- ----- ----- -0.897 RESID 49 (L): -0.868 ----- ----- ----- ----- -0.078 RESID 50 (A): -2.518 ----- ----- ----- ----- 0.243 RESID 51 (N): -0.550 ----- ----- ----- ----- -0.188 RESID 52 (V): 4.161 ----- ----- ----- ----- 0.489 RESID 53 (L): -3.146 ----- ----- ----- ----- -0.364 RESID 54 (K): 0.845 ----- ----- ----- ----- -1.245 RESID 56 (F): -2.165 ----- ----- ----- ----- 0.040 RESID 57 (A): 1.728 ----- ----- ----- ----- 0.918 RESID 58 (E): -1.290 ----- ----- ----- ----- -0.622 RESID 59 (V): 2.806 ----- ----- ----- ----- -0.117 RESID 60 (Q): 3.395 ----- ----- ----- ----- -0.353 RESID 61 (S): -2.709 ----- ----- ----- ----- -0.148 RESID 62 (V): -2.176 ----- ----- ----- ----- -0.144 RESID 63 (I): 4.538 ----- ----- ----- ----- 0.748 RESID 64 (L): 2.046 ----- ----- ----- ----- 0.116 RESID 69 (K): -0.468 ----- ----- ----- ----- 0.103 RESID 70 (H): -3.412 ----- ----- ----- ----- 0.141 RESID 71 (A): -3.282 ----- ----- ----- ----- 0.234 RESID 72 (F): -2.874 ----- ----- ----- ----- 0.394 RESID 73 (V): 4.666 ----- ----- ----- ----- 0.691 RESID 74 (K): 6.873 ----- ----- ----- ----- 0.827 RESID 75 (V): -0.937 ----- ----- ----- ----- -0.065 RESID 76 (Y): -8.549 ----- ----- ----- ----- -1.096 RESID 77 (S): -5.318 ----- ----- ----- ----- -0.494 RESID 78 (R): -2.344 ----- ----- ----- ----- 0.471 RESID 79 (H): 3.249 ----- ----- ----- ----- 1.446 RESID 80 (E): -0.240 ----- ----- ----- ----- -0.057 RESID 81 (A): 0.449 ----- ----- ----- ----- 0.237 RESID 82 (E): -1.108 ----- ----- ----- ----- 0.763 RESID 83 (N): 1.870 ----- ----- ----- ----- 0.132 RESID 84 (V): -2.777 ----- ----- ----- ----- 0.326 RESID 85 (L): 1.118 ----- ----- ----- ----- 0.001 RESID 86 (Q): -4.738 ----- ----- ----- ----- 0.409 RESID 87 (N): -3.341 ----- ----- ----- ----- 0.116 RESID 88 (F): 3.072 ----- ----- ----- ----- 0.261 RESID 89 (N): 10.245 ----- ----- ----- ----- 0.904 RESID 90 (K): 0.929 ----- ----- ----- ----- 0.122 RESID 91 (D): -3.566 ----- ----- ----- ----- 0.207 RESID 92 (G): 0.150 ----- ----- ----- ----- -0.817 RESID 93 (A): 1.496 ----- ----- ----- ----- -0.558 RESID 94 (L): -4.805 ----- ----- ----- ----- 0.315 RESID 96 (L): -5.703 ----- ----- ----- ----- -1.860 RESID 97 (R): -4.589 ----- ----- ----- ----- 0.002 RESID 98 (T): -0.155 ----- ----- ----- ----- 0.316 RESID 99 (R): -2.784 ----- ----- ----- ----- 0.106 RESID 100 (W): -2.126 ----- ----- ----- ----- 0.046 RESID 101 (G): -0.045 ----- ----- ----- ----- 0.092 RESID 102 (V): 0.149 ----- ----- ----- ----- -0.324 RESID 103 (G): 3.938 ----- ----- ----- ----- 0.857 RESID 104 (F): -2.489 ----- ----- ----- ----- -1.076 RESID 105 (G): 5.713 ----- ----- ----- ----- 1.066 RESID 109 (C): -5.054 ----- ----- ----- ----- -0.859 RESID 110 (C): -1.387 ----- ----- ----- ----- -0.609 RESID 111 (D): 9.426 ----- ----- ----- ----- 0.967 RESID 112 (Y): 2.211 ----- ----- ----- ----- -0.207 RESID 113 (Q): 2.148 ----- ----- ----- ----- -0.525 RESID 114 (H): -2.238 ----- ----- ----- ----- -0.882 RESID 115 (G): 1.235 ----- ----- ----- ----- 0.900 RESID 116 (Y): 0.704 ----- ----- ----- ----- -0.562 RESID 117 (S): 0.557 ----- ----- ----- ----- 0.840 RESID 118 (I): 5.325 ----- ----- ----- ----- -0.179 RESID 121 (M): 6.416 ----- ----- ----- ----- 0.907 RESID 122 (H): -3.743 ----- ----- ----- ----- -0.076 RESID 123 (R): -2.037 ----- ----- ----- ----- -0.411 RESID 124 (L): -0.328 ----- ----- ----- ----- -0.715 RESID 125 (T): 5.512 ----- ----- ----- ----- 1.380 RESID 126 (D): -1.768 ----- ----- ----- ----- 0.976 RESID 127 (A): 3.139 ----- ----- ----- ----- 0.525 RESID 128 (D): 0.380 ----- ----- ----- ----- -0.206 RESID 129 (K): 0.721 ----- ----- ----- ----- 0.410 RESID 130 (K): 2.614 ----- ----- ----- ----- 0.276 RESID 131 (W): 3.128 ----- ----- ----- ----- 1.487 RESID 132 (S): -0.653 ----- ----- ----- ----- 0.121 RESID 133 (V): -7.723 ----- ----- ----- ----- -0.593 RESID 134 (S): -3.667 ----- ----- ----- ----- -0.004 RESID 135 (A): 3.391 ----- ----- ----- ----- -0.091 RESID 136 (Q): -0.088 ----- ----- ----- ----- 0.658 RESID 137 (W): 0.086 ----- ----- ----- ----- 0.525 RESID 138 (G): 1.488 ----- ----- ----- ----- 0.642 RESID 139 (G): -4.659 ----- ----- ----- ----- 0.298 RESID 140 (T): -1.858 ----- ----- ----- ----- -0.207 RESID 141 (S): 7.947 ----- ----- ----- ----- 1.298 RESID 142 (G): -2.191 ----- ----- ----- ----- -0.343 RESID 143 (Q): 5.920 ----- ----- ----- ----- -0.466 RESID 145 (L): 2.921 ----- ----- ----- ----- 0.384 RESID 146 (V): 3.798 ----- ----- ----- ----- -0.773 RESID 147 (T): 7.903 ----- ----- ----- ----- 0.878 RESID 148 (G): 3.813 ----- ----- ----- ----- 1.454 RESID 149 (I): -0.217 ----- ----- ----- ----- 0.250 RESID 150 (V): 11.979 ----- ----- ----- ----- -0.084 RESID 151 (F): -0.294 ----- ----- ----- ----- 0.297 RESID 152 (E): -4.410 ----- ----- ----- ----- 2.118 RESID 158 (V): 3.909 ----- ----- ----- ----- -0.324 RESID 159 (G): -1.200 ----- ----- ----- ----- -0.192 RESID 160 (E): -0.003 ----- ----- ----- ----- 0.088 RESID 162 (V): -0.558 ----- ----- ----- ----- 0.233 DATA CS_STAT_INFO N RMS: 3.993 ppm Count: 123 Average Difference: -0.356 +/- 3.994 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 123 Average Difference: -0.162 +/- 0.705 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 123.586 -1.386 RESID 18 (S): H 8.786 8.786 8.056 0.730 RESID 19 (Y): N 115.700 115.700 118.969 -3.269 RESID 19 (Y): H 8.135 8.135 8.415 -0.280 RESID 20 (D): N 126.400 126.400 125.256 1.144 RESID 20 (D): H 9.595 9.595 8.706 0.889 RESID 22 (T): N 113.200 113.200 112.716 0.484 RESID 22 (T): H 8.875 8.875 7.922 0.953 RESID 23 (L): N 122.800 122.800 124.924 -2.124 RESID 23 (L): H 6.765 6.765 7.663 -0.898 RESID 26 (D): N 123.500 123.500 120.038 3.462 RESID 26 (D): H 9.395 9.395 7.994 1.401 RESID 27 (H): N 116.900 116.900 116.932 -0.032 RESID 27 (H): H 7.965 7.965 8.430 -0.465 RESID 28 (I): N 113.200 113.200 121.656 -8.456 RESID 28 (I): H 8.115 8.115 8.630 -0.515 RESID 29 (K): N 123.200 123.200 129.767 -6.567 RESID 29 (K): H 8.610 8.610 8.854 -0.244 RESID 30 (V): N 122.300 122.300 117.344 4.956 RESID 30 (V): H 8.130 8.130 7.681 0.449 RESID 31 (Y): N 124.000 124.000 121.162 2.838 RESID 31 (Y): H 8.520 8.520 7.640 0.880 RESID 32 (S): N 117.600 117.600 118.604 -1.004 RESID 32 (S): H 7.295 7.295 8.474 -1.179 RESID 33 (R): N 125.000 125.000 126.848 -1.848 RESID 33 (R): H 9.485 9.485 8.163 1.322 RESID 34 (T): N 119.400 119.400 117.494 1.906 RESID 34 (T): H 9.235 9.235 7.680 1.555 RESID 35 (L): N 126.200 126.200 129.497 -3.297 RESID 35 (L): H 9.510 9.510 8.129 1.381 RESID 36 (F): N 124.000 124.000 128.724 -4.724 RESID 36 (F): H 8.820 8.820 9.462 -0.642 RESID 37 (I): N 127.200 127.200 124.893 2.307 RESID 37 (I): H 8.260 8.260 7.672 0.588 RESID 38 (G): N 112.400 112.400 109.389 3.011 RESID 38 (G): H 8.670 8.670 8.502 0.168 RESID 39 (G): N 108.300 108.300 108.036 0.264 RESID 39 (G): H 8.360 8.360 8.069 0.291 RESID 40 (V): N 121.200 121.200 115.328 5.872 RESID 40 (V): H 7.380 7.380 7.499 -0.119 RESID 42 (L): N 120.800 120.800 120.839 -0.039 RESID 42 (L): H 8.225 8.225 7.506 0.719 RESID 43 (N): N 112.300 112.300 121.341 -9.041 RESID 43 (N): H 7.980 7.980 8.870 -0.890 RESID 44 (M): N 122.000 122.000 117.428 4.572 RESID 44 (M): H 7.470 7.470 7.749 -0.279 RESID 45 (K): N 124.100 124.100 119.434 4.666 RESID 45 (K): H 8.945 8.945 7.874 1.071 RESID 46 (E): N 122.400 122.400 124.310 -1.910 RESID 46 (E): H 9.985 9.985 8.852 1.133 RESID 47 (W): N 115.200 115.200 118.714 -3.514 RESID 47 (W): H 7.840 7.840 7.797 0.043 RESID 48 (D): N 118.900 118.900 119.301 -0.401 RESID 48 (D): H 6.700 6.700 7.676 -0.976 RESID 49 (L): N 120.300 120.300 119.930 0.370 RESID 49 (L): H 7.555 7.555 7.570 -0.015 RESID 50 (A): N 118.800 118.800 121.780 -2.980 RESID 50 (A): H 7.705 7.705 7.695 0.010 RESID 51 (N): N 115.900 115.900 115.589 0.311 RESID 51 (N): H 7.805 7.805 7.794 0.011 RESID 52 (V): N 116.000 116.000 113.068 2.932 RESID 52 (V): H 7.855 7.855 7.338 0.517 RESID 53 (L): N 116.700 116.700 119.665 -2.965 RESID 53 (L): H 6.925 6.925 7.557 -0.632 RESID 54 (K): N 122.400 122.400 119.188 3.212 RESID 54 (K): H 7.120 7.120 7.651 -0.531 RESID 56 (F): N 113.000 113.000 116.673 -3.673 RESID 56 (F): H 8.285 8.285 8.132 0.153 RESID 57 (A): N 119.300 119.300 117.676 1.624 RESID 57 (A): H 8.155 8.155 7.216 0.939 RESID 58 (E): N 119.300 119.300 120.944 -1.644 RESID 58 (E): H 8.130 8.130 8.716 -0.586 RESID 59 (V): N 124.200 124.200 121.347 2.853 RESID 59 (V): H 7.800 7.800 8.326 -0.526 RESID 60 (Q): N 130.300 130.300 126.234 4.066 RESID 60 (Q): H 8.720 8.720 8.893 -0.173 RESID 61 (S): N 111.000 111.000 115.333 -4.333 RESID 61 (S): H 7.560 7.560 7.733 -0.173 RESID 62 (V): N 121.900 121.900 123.223 -1.323 RESID 62 (V): H 8.310 8.310 8.369 -0.059 RESID 63 (I): N 127.700 127.700 127.189 0.511 RESID 63 (I): H 8.735 8.735 8.970 -0.235 RESID 64 (L): N 130.400 130.400 126.151 4.249 RESID 64 (L): H 9.160 9.160 8.444 0.716 RESID 69 (K): N 116.400 116.400 111.877 4.523 RESID 69 (K): H 7.665 7.665 8.148 -0.483 RESID 70 (H): N 113.800 113.800 116.974 -3.174 RESID 70 (H): H 7.510 7.510 7.460 0.050 RESID 71 (A): N 120.500 120.500 124.948 -4.448 RESID 71 (A): H 8.745 8.745 8.304 0.441 RESID 72 (F): N 118.100 118.100 118.374 -0.274 RESID 72 (F): H 8.685 8.685 8.853 -0.168 RESID 73 (V): N 125.900 125.900 115.299 10.601 RESID 73 (V): H 9.425 9.425 8.908 0.517 RESID 74 (K): N 129.700 129.700 122.045 7.655 RESID 74 (K): H 8.725 8.725 7.983 0.742 RESID 75 (V): N 118.800 118.800 120.260 -1.460 RESID 75 (V): H 8.385 8.385 8.426 -0.041 RESID 76 (Y): N 114.800 114.800 116.803 -2.003 RESID 76 (Y): H 6.995 6.995 8.275 -1.280 RESID 77 (S): N 107.200 107.200 116.482 -9.282 RESID 77 (S): H 7.150 7.150 7.479 -0.329 RESID 78 (R): N 124.900 124.900 125.926 -1.026 RESID 78 (R): H 9.225 9.225 8.532 0.693 RESID 79 (H): N 119.900 119.900 115.460 4.440 RESID 79 (H): H 9.105 9.105 8.233 0.872 RESID 80 (E): N 118.200 118.200 117.912 0.288 RESID 80 (E): H 7.690 7.690 7.621 0.069 RESID 81 (A): N 123.500 123.500 123.965 -0.465 RESID 81 (A): H 7.695 7.695 7.777 -0.082 RESID 82 (E): N 116.400 116.400 117.139 -0.739 RESID 82 (E): H 8.450 8.450 7.902 0.548 RESID 83 (N): N 118.500 118.500 116.969 1.531 RESID 83 (N): H 7.835 7.835 7.548 0.287 RESID 84 (V): N 118.300 118.300 120.177 -1.877 RESID 84 (V): H 7.785 7.785 7.035 0.750 RESID 85 (L): N 119.400 119.400 117.949 1.451 RESID 85 (L): H 7.590 7.590 7.092 0.498 RESID 86 (Q): N 113.600 113.600 116.252 -2.652 RESID 86 (Q): H 7.985 7.985 7.412 0.573 RESID 87 (N): N 112.000 112.000 117.954 -5.954 RESID 87 (N): H 7.545 7.545 7.516 0.029 RESID 88 (F): N 121.900 121.900 117.506 4.394 RESID 88 (F): H 8.265 8.265 7.914 0.351 RESID 89 (N): N 126.900 126.900 117.261 9.639 RESID 89 (N): H 8.515 8.515 7.800 0.715 RESID 90 (K): N 119.900 119.900 117.902 1.998 RESID 90 (K): H 7.655 7.655 7.477 0.178 RESID 91 (D): N 115.600 115.600 120.484 -4.884 RESID 91 (D): H 8.050 8.050 7.839 0.211 RESID 92 (G): N 108.400 108.400 108.188 0.212 RESID 92 (G): H 7.425 7.425 8.083 -0.658 RESID 93 (A): N 122.000 122.000 119.868 2.132 RESID 93 (A): H 7.545 7.545 8.066 -0.521 RESID 94 (L): N 115.600 115.600 122.962 -7.362 RESID 94 (L): H 8.455 8.455 8.159 0.296 RESID 96 (L): N 115.700 115.700 121.295 -5.595 RESID 96 (L): H 5.775 5.775 7.456 -1.681 RESID 97 (R): N 123.300 123.300 126.937 -3.637 RESID 97 (R): H 8.290 8.290 8.418 -0.128 RESID 98 (T): N 120.000 120.000 114.877 5.123 RESID 98 (T): H 8.280 8.280 8.308 -0.028 RESID 99 (R): N 122.300 122.300 124.325 -2.025 RESID 99 (R): H 9.005 9.005 9.031 -0.026 RESID 100 (W): N 120.100 120.100 123.807 -3.707 RESID 100 (W): H 8.325 8.325 8.649 -0.324 RESID 101 (G): N 107.300 107.300 107.398 -0.098 RESID 101 (G): H 8.940 8.940 8.289 0.651 RESID 102 (V): N 119.800 119.800 119.017 0.783 RESID 102 (V): H 8.130 8.130 8.198 -0.068 RESID 103 (G): N 117.200 117.200 115.915 1.285 RESID 103 (G): H 9.440 9.440 7.986 1.454 RESID 104 (F): N 120.600 120.600 120.245 0.355 RESID 104 (F): H 7.280 7.280 7.553 -0.273 RESID 105 (G): N 117.100 117.100 110.028 7.072 RESID 105 (G): H 8.565 8.565 8.391 0.174 RESID 109 (C): N 115.300 115.300 115.530 -0.230 RESID 109 (C): H 6.915 6.915 7.687 -0.772 RESID 110 (C): N 119.000 119.000 121.915 -2.915 RESID 110 (C): H 7.130 7.130 7.875 -0.745 RESID 111 (D): N 128.800 128.800 121.921 6.879 RESID 111 (D): H 8.245 8.245 8.488 -0.243 RESID 112 (Y): N 124.400 124.400 122.572 1.828 RESID 112 (Y): H 8.425 8.425 8.889 -0.464 RESID 113 (Q): N 117.900 117.900 117.505 0.395 RESID 113 (Q): H 8.065 8.065 8.225 -0.160 RESID 114 (H): N 114.200 114.200 114.140 0.060 RESID 114 (H): H 6.925 6.925 7.950 -1.025 RESID 115 (G): N 109.200 109.200 108.638 0.562 RESID 115 (G): H 8.430 8.430 7.713 0.717 RESID 116 (Y): N 115.800 115.800 122.545 -6.745 RESID 116 (Y): H 6.695 6.695 7.085 -0.390 RESID 117 (S): N 116.200 116.200 121.407 -5.207 RESID 117 (S): H 8.745 8.745 8.051 0.694 RESID 118 (I): N 126.500 126.500 123.770 2.730 RESID 118 (I): H 7.560 7.560 8.104 -0.544 RESID 121 (M): N 124.000 124.000 114.813 9.187 RESID 121 (M): H 8.885 8.885 8.348 0.537 RESID 122 (H): N 113.700 113.700 118.539 -4.839 RESID 122 (H): H 7.855 7.855 8.121 -0.266 RESID 123 (R): N 117.500 117.500 120.589 -3.089 RESID 123 (R): H 7.320 7.320 7.921 -0.601 RESID 124 (L): N 119.300 119.300 119.145 0.155 RESID 124 (L): H 7.120 7.120 7.449 -0.329 RESID 125 (T): N 116.000 116.000 114.540 1.460 RESID 125 (T): H 9.485 9.485 8.091 1.394 RESID 126 (D): N 121.700 121.700 121.384 0.316 RESID 126 (D): H 8.750 8.750 7.615 1.135 RESID 127 (A): N 123.300 123.300 119.470 3.830 RESID 127 (A): H 8.105 8.105 7.442 0.663 RESID 128 (D): N 118.700 118.700 116.959 1.741 RESID 128 (D): H 7.675 7.675 7.762 -0.087 RESID 129 (K): N 120.100 120.100 120.098 0.002 RESID 129 (K): H 7.985 7.985 7.490 0.495 RESID 130 (K): N 121.500 121.500 118.383 3.117 RESID 130 (K): H 7.705 7.705 7.264 0.441 RESID 131 (W): N 122.200 122.200 118.712 3.488 RESID 131 (W): H 8.905 8.905 7.327 1.578 RESID 132 (S): N 111.800 111.800 113.717 -1.917 RESID 132 (S): H 7.880 7.880 7.944 -0.064 RESID 133 (V): N 110.900 110.900 118.206 -7.306 RESID 133 (V): H 6.685 6.685 7.350 -0.665 RESID 134 (S): N 112.900 112.900 116.228 -3.328 RESID 134 (S): H 7.495 7.495 7.691 -0.196 RESID 135 (A): N 125.800 125.800 122.259 3.541 RESID 135 (A): H 7.735 7.735 7.889 -0.154 RESID 136 (Q): N 118.500 118.500 119.511 -1.011 RESID 136 (Q): H 8.825 8.825 8.154 0.671 RESID 137 (W): N 120.200 120.200 123.199 -2.999 RESID 137 (W): H 8.385 8.385 8.765 -0.380 RESID 138 (G): N 107.300 107.300 107.195 0.105 RESID 138 (G): H 8.400 8.400 7.981 0.419 RESID 139 (G): N 101.600 101.600 106.412 -4.812 RESID 139 (G): H 8.400 8.400 7.200 1.200 RESID 140 (T): N 107.900 107.900 112.163 -4.263 RESID 140 (T): H 8.495 8.495 7.924 0.571 RESID 141 (S): N 120.200 120.200 114.110 6.090 RESID 141 (S): H 9.350 9.350 7.733 1.617 RESID 142 (G): N 105.800 105.800 108.657 -2.857 RESID 142 (G): H 7.880 7.880 8.146 -0.266 RESID 143 (Q): N 123.100 123.100 117.410 5.690 RESID 143 (Q): H 7.350 7.350 7.871 -0.521 RESID 145 (L): N 118.500 118.500 116.135 2.365 RESID 145 (L): H 8.130 8.130 7.771 0.359 RESID 146 (V): N 116.600 116.600 112.433 4.167 RESID 146 (V): H 6.550 6.550 7.328 -0.778 RESID 147 (T): N 117.400 117.400 114.397 3.003 RESID 147 (T): H 8.355 8.355 7.758 0.597 RESID 148 (G): N 113.700 113.700 108.506 5.194 RESID 148 (G): H 8.970 8.970 7.607 1.363 RESID 149 (I): N 121.700 121.700 125.129 -3.429 RESID 149 (I): H 7.865 7.865 7.732 0.133 RESID 150 (V): N 125.800 125.800 114.243 11.557 RESID 150 (V): H 8.120 8.120 7.471 0.649 RESID 151 (F): N 118.300 118.300 120.348 -2.048 RESID 151 (F): H 7.965 7.965 7.740 0.225 RESID 152 (E): N 118.100 118.100 119.665 -1.565 RESID 152 (E): H 9.530 9.530 8.392 1.138 RESID 158 (V): N 126.000 126.000 113.380 12.620 RESID 158 (V): H 8.200 8.200 7.562 0.638 RESID 159 (G): N 113.000 113.000 111.031 1.969 RESID 159 (G): H 8.440 8.440 7.611 0.829 RESID 160 (E): N 120.700 120.700 120.075 0.625 RESID 160 (E): H 8.270 8.270 8.358 -0.088 RESID 162 (V): N 120.000 120.000 117.221 2.779 RESID 162 (V): H 7.960 7.960 8.565 -0.605 N HA C CA CB H RESID 19 (Y): -3.269 ----- ----- ----- ----- -0.280 RESID 20 (D): 1.144 ----- ----- ----- ----- 0.889 RESID 22 (T): 0.484 ----- ----- ----- ----- 0.953 RESID 23 (L): -2.124 ----- ----- ----- ----- -0.898 RESID 26 (D): 3.462 ----- ----- ----- ----- 1.401 RESID 27 (H): -0.032 ----- ----- ----- ----- -0.465 RESID 28 (I): -8.456 ----- ----- ----- ----- -0.515 RESID 29 (K): -6.567 ----- ----- ----- ----- -0.244 RESID 30 (V): 4.956 ----- ----- ----- ----- 0.449 RESID 31 (Y): 2.838 ----- ----- ----- ----- 0.880 RESID 32 (S): -1.004 ----- ----- ----- ----- -1.179 RESID 33 (R): -1.848 ----- ----- ----- ----- 1.322 RESID 34 (T): 1.906 ----- ----- ----- ----- 1.555 RESID 35 (L): -3.297 ----- ----- ----- ----- 1.381 RESID 36 (F): -4.724 ----- ----- ----- ----- -0.642 RESID 37 (I): 2.307 ----- ----- ----- ----- 0.588 RESID 38 (G): 3.011 ----- ----- ----- ----- 0.168 RESID 39 (G): 0.264 ----- ----- ----- ----- 0.291 RESID 40 (V): 5.872 ----- ----- ----- ----- -0.119 RESID 42 (L): -0.039 ----- ----- ----- ----- 0.719 RESID 43 (N): -9.041 ----- ----- ----- ----- -0.890 RESID 44 (M): 4.572 ----- ----- ----- ----- -0.279 RESID 45 (K): 4.666 ----- ----- ----- ----- 1.071 RESID 46 (E): -1.910 ----- ----- ----- ----- 1.133 RESID 47 (W): -3.514 ----- ----- ----- ----- 0.043 RESID 48 (D): -0.401 ----- ----- ----- ----- -0.976 RESID 49 (L): 0.370 ----- ----- ----- ----- -0.015 RESID 50 (A): -2.980 ----- ----- ----- ----- 0.010 RESID 51 (N): 0.311 ----- ----- ----- ----- 0.011 RESID 52 (V): 2.932 ----- ----- ----- ----- 0.517 RESID 53 (L): -2.965 ----- ----- ----- ----- -0.632 RESID 54 (K): 3.212 ----- ----- ----- ----- -0.531 RESID 56 (F): -3.673 ----- ----- ----- ----- 0.153 RESID 57 (A): 1.624 ----- ----- ----- ----- 0.939 RESID 58 (E): -1.644 ----- ----- ----- ----- -0.586 RESID 59 (V): 2.853 ----- ----- ----- ----- -0.526 RESID 60 (Q): 4.066 ----- ----- ----- ----- -0.173 RESID 61 (S): -4.333 ----- ----- ----- ----- -0.173 RESID 62 (V): -1.323 ----- ----- ----- ----- -0.059 RESID 63 (I): 0.511 ----- ----- ----- ----- -0.235 RESID 64 (L): 4.249 ----- ----- ----- ----- 0.716 RESID 69 (K): 4.523 ----- ----- ----- ----- -0.483 RESID 70 (H): -3.174 ----- ----- ----- ----- 0.050 RESID 71 (A): -4.448 ----- ----- ----- ----- 0.441 RESID 72 (F): -0.274 ----- ----- ----- ----- -0.168 RESID 73 (V): 10.601 ----- ----- ----- ----- 0.517 RESID 74 (K): 7.655 ----- ----- ----- ----- 0.742 RESID 75 (V): -1.460 ----- ----- ----- ----- -0.041 RESID 76 (Y): -2.003 ----- ----- ----- ----- -1.280 RESID 77 (S): -9.282 ----- ----- ----- ----- -0.329 RESID 78 (R): -1.026 ----- ----- ----- ----- 0.693 RESID 79 (H): 4.440 ----- ----- ----- ----- 0.872 RESID 80 (E): 0.288 ----- ----- ----- ----- 0.069 RESID 81 (A): -0.465 ----- ----- ----- ----- -0.082 RESID 82 (E): -0.739 ----- ----- ----- ----- 0.548 RESID 83 (N): 1.531 ----- ----- ----- ----- 0.287 RESID 84 (V): -1.877 ----- ----- ----- ----- 0.750 RESID 85 (L): 1.451 ----- ----- ----- ----- 0.498 RESID 86 (Q): -2.652 ----- ----- ----- ----- 0.573 RESID 87 (N): -5.954 ----- ----- ----- ----- 0.029 RESID 88 (F): 4.394 ----- ----- ----- ----- 0.351 RESID 89 (N): 9.639 ----- ----- ----- ----- 0.715 RESID 90 (K): 1.998 ----- ----- ----- ----- 0.178 RESID 91 (D): -4.884 ----- ----- ----- ----- 0.211 RESID 92 (G): 0.212 ----- ----- ----- ----- -0.658 RESID 93 (A): 2.132 ----- ----- ----- ----- -0.521 RESID 94 (L): -7.362 ----- ----- ----- ----- 0.296 RESID 96 (L): -5.595 ----- ----- ----- ----- -1.681 RESID 97 (R): -3.637 ----- ----- ----- ----- -0.128 RESID 98 (T): 5.123 ----- ----- ----- ----- -0.028 RESID 99 (R): -2.025 ----- ----- ----- ----- -0.026 RESID 100 (W): -3.707 ----- ----- ----- ----- -0.324 RESID 101 (G): -0.098 ----- ----- ----- ----- 0.651 RESID 102 (V): 0.783 ----- ----- ----- ----- -0.068 RESID 103 (G): 1.285 ----- ----- ----- ----- 1.454 RESID 104 (F): 0.355 ----- ----- ----- ----- -0.273 RESID 105 (G): 7.072 ----- ----- ----- ----- 0.174 RESID 109 (C): -0.230 ----- ----- ----- ----- -0.772 RESID 110 (C): -2.915 ----- ----- ----- ----- -0.745 RESID 111 (D): 6.879 ----- ----- ----- ----- -0.243 RESID 112 (Y): 1.828 ----- ----- ----- ----- -0.464 RESID 113 (Q): 0.395 ----- ----- ----- ----- -0.160 RESID 114 (H): 0.060 ----- ----- ----- ----- -1.025 RESID 115 (G): 0.562 ----- ----- ----- ----- 0.717 RESID 116 (Y): -6.745 ----- ----- ----- ----- -0.390 RESID 117 (S): -5.207 ----- ----- ----- ----- 0.694 RESID 118 (I): 2.730 ----- ----- ----- ----- -0.544 RESID 121 (M): 9.187 ----- ----- ----- ----- 0.537 RESID 122 (H): -4.839 ----- ----- ----- ----- -0.266 RESID 123 (R): -3.089 ----- ----- ----- ----- -0.601 RESID 124 (L): 0.155 ----- ----- ----- ----- -0.329 RESID 125 (T): 1.460 ----- ----- ----- ----- 1.394 RESID 126 (D): 0.316 ----- ----- ----- ----- 1.135 RESID 127 (A): 3.830 ----- ----- ----- ----- 0.663 RESID 128 (D): 1.741 ----- ----- ----- ----- -0.087 RESID 129 (K): 0.002 ----- ----- ----- ----- 0.495 RESID 130 (K): 3.117 ----- ----- ----- ----- 0.441 RESID 131 (W): 3.488 ----- ----- ----- ----- 1.578 RESID 132 (S): -1.917 ----- ----- ----- ----- -0.064 RESID 133 (V): -7.306 ----- ----- ----- ----- -0.665 RESID 134 (S): -3.328 ----- ----- ----- ----- -0.196 RESID 135 (A): 3.541 ----- ----- ----- ----- -0.154 RESID 136 (Q): -1.011 ----- ----- ----- ----- 0.671 RESID 137 (W): -2.999 ----- ----- ----- ----- -0.380 RESID 138 (G): 0.105 ----- ----- ----- ----- 0.419 RESID 139 (G): -4.812 ----- ----- ----- ----- 1.200 RESID 140 (T): -4.263 ----- ----- ----- ----- 0.571 RESID 141 (S): 6.090 ----- ----- ----- ----- 1.617 RESID 142 (G): -2.857 ----- ----- ----- ----- -0.266 RESID 143 (Q): 5.690 ----- ----- ----- ----- -0.521 RESID 145 (L): 2.365 ----- ----- ----- ----- 0.359 RESID 146 (V): 4.167 ----- ----- ----- ----- -0.778 RESID 147 (T): 3.003 ----- ----- ----- ----- 0.597 RESID 148 (G): 5.194 ----- ----- ----- ----- 1.363 RESID 149 (I): -3.429 ----- ----- ----- ----- 0.133 RESID 150 (V): 11.557 ----- ----- ----- ----- 0.649 RESID 151 (F): -2.048 ----- ----- ----- ----- 0.225 RESID 152 (E): -1.565 ----- ----- ----- ----- 1.138 RESID 158 (V): 12.620 ----- ----- ----- ----- 0.638 RESID 159 (G): 1.969 ----- ----- ----- ----- 0.829 RESID 160 (E): 0.625 ----- ----- ----- ----- -0.088 RESID 162 (V): 2.779 ----- ----- ----- ----- -0.605 DATA CS_STAT_INFO N RMS: 4.175 ppm Count: 123 Average Difference: -0.250 +/- 4.185 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 123 Average Difference: -0.156 +/- 0.679 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 123.651 -1.451 RESID 18 (S): H 8.786 8.786 8.715 0.071 RESID 19 (Y): N 115.700 115.700 122.867 -7.167 RESID 19 (Y): H 8.135 8.135 8.648 -0.513 RESID 20 (D): N 126.400 126.400 123.739 2.661 RESID 20 (D): H 9.595 9.595 8.039 1.556 RESID 22 (T): N 113.200 113.200 114.649 -1.449 RESID 22 (T): H 8.875 8.875 8.304 0.571 RESID 23 (L): N 122.800 122.800 124.498 -1.698 RESID 23 (L): H 6.765 6.765 7.810 -1.045 RESID 26 (D): N 123.500 123.500 121.147 2.353 RESID 26 (D): H 9.395 9.395 8.246 1.149 RESID 27 (H): N 116.900 116.900 121.165 -4.265 RESID 27 (H): H 7.965 7.965 8.603 -0.638 RESID 28 (I): N 113.200 113.200 122.180 -8.980 RESID 28 (I): H 8.115 8.115 7.974 0.141 RESID 29 (K): N 123.200 123.200 125.866 -2.666 RESID 29 (K): H 8.610 8.610 8.626 -0.016 RESID 30 (V): N 122.300 122.300 117.519 4.781 RESID 30 (V): H 8.130 8.130 7.932 0.198 RESID 31 (Y): N 124.000 124.000 118.703 5.297 RESID 31 (Y): H 8.520 8.520 7.459 1.061 RESID 32 (S): N 117.600 117.600 119.196 -1.596 RESID 32 (S): H 7.295 7.295 8.762 -1.467 RESID 33 (R): N 125.000 125.000 126.850 -1.850 RESID 33 (R): H 9.485 9.485 8.693 0.792 RESID 34 (T): N 119.400 119.400 113.042 6.358 RESID 34 (T): H 9.235 9.235 8.525 0.710 RESID 35 (L): N 126.200 126.200 122.961 3.239 RESID 35 (L): H 9.510 9.510 7.678 1.832 RESID 36 (F): N 124.000 124.000 127.955 -3.955 RESID 36 (F): H 8.820 8.820 9.295 -0.475 RESID 37 (I): N 127.200 127.200 123.950 3.250 RESID 37 (I): H 8.260 8.260 8.240 0.020 RESID 38 (G): N 112.400 112.400 109.818 2.582 RESID 38 (G): H 8.670 8.670 8.737 -0.067 RESID 39 (G): N 108.300 108.300 107.900 0.400 RESID 39 (G): H 8.360 8.360 8.205 0.155 RESID 40 (V): N 121.200 121.200 117.983 3.217 RESID 40 (V): H 7.380 7.380 7.331 0.049 RESID 42 (L): N 120.800 120.800 121.205 -0.405 RESID 42 (L): H 8.225 8.225 7.689 0.536 RESID 43 (N): N 112.300 112.300 122.798 -10.498 RESID 43 (N): H 7.980 7.980 8.830 -0.850 RESID 44 (M): N 122.000 122.000 115.277 6.723 RESID 44 (M): H 7.470 7.470 7.660 -0.190 RESID 45 (K): N 124.100 124.100 120.230 3.870 RESID 45 (K): H 8.945 8.945 7.705 1.240 RESID 46 (E): N 122.400 122.400 126.802 -4.402 RESID 46 (E): H 9.985 9.985 8.729 1.256 RESID 47 (W): N 115.200 115.200 119.133 -3.933 RESID 47 (W): H 7.840 7.840 7.823 0.017 RESID 48 (D): N 118.900 118.900 118.622 0.278 RESID 48 (D): H 6.700 6.700 7.743 -1.043 RESID 49 (L): N 120.300 120.300 119.818 0.482 RESID 49 (L): H 7.555 7.555 7.616 -0.061 RESID 50 (A): N 118.800 118.800 121.403 -2.603 RESID 50 (A): H 7.705 7.705 7.603 0.102 RESID 51 (N): N 115.900 115.900 116.037 -0.137 RESID 51 (N): H 7.805 7.805 7.725 0.080 RESID 52 (V): N 116.000 116.000 112.274 3.726 RESID 52 (V): H 7.855 7.855 7.227 0.628 RESID 53 (L): N 116.700 116.700 119.119 -2.419 RESID 53 (L): H 6.925 6.925 7.418 -0.493 RESID 54 (K): N 122.400 122.400 119.734 2.666 RESID 54 (K): H 7.120 7.120 7.399 -0.279 RESID 56 (F): N 113.000 113.000 112.430 0.570 RESID 56 (F): H 8.285 8.285 7.146 1.139 RESID 57 (A): N 119.300 119.300 121.088 -1.788 RESID 57 (A): H 8.155 8.155 7.370 0.785 RESID 58 (E): N 119.300 119.300 119.571 -0.271 RESID 58 (E): H 8.130 8.130 8.512 -0.382 RESID 59 (V): N 124.200 124.200 125.133 -0.933 RESID 59 (V): H 7.800 7.800 7.889 -0.089 RESID 60 (Q): N 130.300 130.300 126.114 4.186 RESID 60 (Q): H 8.720 8.720 7.997 0.723 RESID 61 (S): N 111.000 111.000 115.139 -4.139 RESID 61 (S): H 7.560 7.560 7.511 0.049 RESID 62 (V): N 121.900 121.900 127.564 -5.664 RESID 62 (V): H 8.310 8.310 8.526 -0.216 RESID 63 (I): N 127.700 127.700 122.936 4.764 RESID 63 (I): H 8.735 8.735 8.429 0.306 RESID 64 (L): N 130.400 130.400 126.096 4.304 RESID 64 (L): H 9.160 9.160 8.371 0.789 RESID 69 (K): N 116.400 116.400 113.079 3.321 RESID 69 (K): H 7.665 7.665 8.259 -0.594 RESID 70 (H): N 113.800 113.800 116.253 -2.453 RESID 70 (H): H 7.510 7.510 7.451 0.059 RESID 71 (A): N 120.500 120.500 122.626 -2.126 RESID 71 (A): H 8.745 8.745 8.762 -0.017 RESID 72 (F): N 118.100 118.100 120.800 -2.700 RESID 72 (F): H 8.685 8.685 8.362 0.323 RESID 73 (V): N 125.900 125.900 119.630 6.270 RESID 73 (V): H 9.425 9.425 8.295 1.130 RESID 74 (K): N 129.700 129.700 121.714 7.986 RESID 74 (K): H 8.725 8.725 8.153 0.572 RESID 75 (V): N 118.800 118.800 121.204 -2.404 RESID 75 (V): H 8.385 8.385 8.319 0.066 RESID 76 (Y): N 114.800 114.800 120.733 -5.933 RESID 76 (Y): H 6.995 6.995 8.414 -1.419 RESID 77 (S): N 107.200 107.200 115.473 -8.273 RESID 77 (S): H 7.150 7.150 8.013 -0.863 RESID 78 (R): N 124.900 124.900 127.261 -2.361 RESID 78 (R): H 9.225 9.225 9.079 0.146 RESID 79 (H): N 119.900 119.900 113.203 6.697 RESID 79 (H): H 9.105 9.105 8.739 0.366 RESID 80 (E): N 118.200 118.200 120.310 -2.110 RESID 80 (E): H 7.690 7.690 7.083 0.607 RESID 81 (A): N 123.500 123.500 122.554 0.946 RESID 81 (A): H 7.695 7.695 7.572 0.123 RESID 82 (E): N 116.400 116.400 117.140 -0.740 RESID 82 (E): H 8.450 8.450 7.683 0.767 RESID 83 (N): N 118.500 118.500 116.864 1.636 RESID 83 (N): H 7.835 7.835 7.599 0.236 RESID 84 (V): N 118.300 118.300 121.829 -3.529 RESID 84 (V): H 7.785 7.785 7.384 0.401 RESID 85 (L): N 119.400 119.400 117.921 1.479 RESID 85 (L): H 7.590 7.590 7.389 0.201 RESID 86 (Q): N 113.600 113.600 119.171 -5.571 RESID 86 (Q): H 7.985 7.985 7.582 0.403 RESID 87 (N): N 112.000 112.000 115.958 -3.958 RESID 87 (N): H 7.545 7.545 7.448 0.097 RESID 88 (F): N 121.900 121.900 118.464 3.436 RESID 88 (F): H 8.265 8.265 8.341 -0.076 RESID 89 (N): N 126.900 126.900 114.499 12.401 RESID 89 (N): H 8.515 8.515 7.802 0.713 RESID 90 (K): N 119.900 119.900 118.315 1.585 RESID 90 (K): H 7.655 7.655 7.646 0.009 RESID 91 (D): N 115.600 115.600 119.917 -4.317 RESID 91 (D): H 8.050 8.050 7.752 0.298 RESID 92 (G): N 108.400 108.400 107.542 0.858 RESID 92 (G): H 7.425 7.425 8.667 -1.242 RESID 93 (A): N 122.000 122.000 120.535 1.465 RESID 93 (A): H 7.545 7.545 8.170 -0.625 RESID 94 (L): N 115.600 115.600 121.552 -5.952 RESID 94 (L): H 8.455 8.455 7.667 0.788 RESID 96 (L): N 115.700 115.700 120.914 -5.214 RESID 96 (L): H 5.775 5.775 7.514 -1.739 RESID 97 (R): N 123.300 123.300 126.381 -3.081 RESID 97 (R): H 8.290 8.290 8.288 0.002 RESID 98 (T): N 120.000 120.000 113.426 6.574 RESID 98 (T): H 8.280 8.280 8.431 -0.151 RESID 99 (R): N 122.300 122.300 124.741 -2.441 RESID 99 (R): H 9.005 9.005 9.203 -0.198 RESID 100 (W): N 120.100 120.100 123.795 -3.695 RESID 100 (W): H 8.325 8.325 8.123 0.202 RESID 101 (G): N 107.300 107.300 106.838 0.462 RESID 101 (G): H 8.940 8.940 8.276 0.664 RESID 102 (V): N 119.800 119.800 120.091 -0.291 RESID 102 (V): H 8.130 8.130 8.627 -0.497 RESID 103 (G): N 117.200 117.200 113.843 3.357 RESID 103 (G): H 9.440 9.440 8.177 1.263 RESID 104 (F): N 120.600 120.600 117.482 3.118 RESID 104 (F): H 7.280 7.280 7.828 -0.548 RESID 105 (G): N 117.100 117.100 110.639 6.461 RESID 105 (G): H 8.565 8.565 7.762 0.803 RESID 109 (C): N 115.300 115.300 122.278 -6.978 RESID 109 (C): H 6.915 6.915 8.597 -1.682 RESID 110 (C): N 119.000 119.000 121.217 -2.217 RESID 110 (C): H 7.130 7.130 8.069 -0.939 RESID 111 (D): N 128.800 128.800 121.990 6.810 RESID 111 (D): H 8.245 8.245 7.865 0.380 RESID 112 (Y): N 124.400 124.400 122.436 1.964 RESID 112 (Y): H 8.425 8.425 8.744 -0.319 RESID 113 (Q): N 117.900 117.900 119.286 -1.386 RESID 113 (Q): H 8.065 8.065 8.556 -0.491 RESID 114 (H): N 114.200 114.200 116.018 -1.818 RESID 114 (H): H 6.925 6.925 7.761 -0.836 RESID 115 (G): N 109.200 109.200 107.331 1.869 RESID 115 (G): H 8.430 8.430 7.729 0.701 RESID 116 (Y): N 115.800 115.800 123.820 -8.020 RESID 116 (Y): H 6.695 6.695 8.085 -1.390 RESID 117 (S): N 116.200 116.200 115.804 0.396 RESID 117 (S): H 8.745 8.745 8.051 0.694 RESID 118 (I): N 126.500 126.500 118.123 8.377 RESID 118 (I): H 7.560 7.560 7.613 -0.053 RESID 121 (M): N 124.000 124.000 115.043 8.957 RESID 121 (M): H 8.885 8.885 7.988 0.897 RESID 122 (H): N 113.700 113.700 117.082 -3.382 RESID 122 (H): H 7.855 7.855 7.692 0.163 RESID 123 (R): N 117.500 117.500 119.693 -2.193 RESID 123 (R): H 7.320 7.320 8.265 -0.945 RESID 124 (L): N 119.300 119.300 121.134 -1.834 RESID 124 (L): H 7.120 7.120 7.403 -0.283 RESID 125 (T): N 116.000 116.000 112.118 3.882 RESID 125 (T): H 9.485 9.485 8.079 1.406 RESID 126 (D): N 121.700 121.700 121.831 -0.131 RESID 126 (D): H 8.750 8.750 7.439 1.311 RESID 127 (A): N 123.300 123.300 119.543 3.757 RESID 127 (A): H 8.105 8.105 7.187 0.918 RESID 128 (D): N 118.700 118.700 117.115 1.585 RESID 128 (D): H 7.675 7.675 8.047 -0.372 RESID 129 (K): N 120.100 120.100 118.636 1.464 RESID 129 (K): H 7.985 7.985 7.600 0.385 RESID 130 (K): N 121.500 121.500 117.937 3.563 RESID 130 (K): H 7.705 7.705 7.387 0.318 RESID 131 (W): N 122.200 122.200 119.367 2.833 RESID 131 (W): H 8.905 8.905 7.457 1.448 RESID 132 (S): N 111.800 111.800 112.201 -0.401 RESID 132 (S): H 7.880 7.880 7.780 0.100 RESID 133 (V): N 110.900 110.900 117.977 -7.077 RESID 133 (V): H 6.685 6.685 7.363 -0.678 RESID 134 (S): N 112.900 112.900 118.083 -5.183 RESID 134 (S): H 7.495 7.495 8.151 -0.656 RESID 135 (A): N 125.800 125.800 123.741 2.059 RESID 135 (A): H 7.735 7.735 7.904 -0.169 RESID 136 (Q): N 118.500 118.500 117.481 1.019 RESID 136 (Q): H 8.825 8.825 7.644 1.181 RESID 137 (W): N 120.200 120.200 122.463 -2.263 RESID 137 (W): H 8.385 8.385 8.593 -0.208 RESID 138 (G): N 107.300 107.300 110.935 -3.635 RESID 138 (G): H 8.400 8.400 8.213 0.187 RESID 139 (G): N 101.600 101.600 106.891 -5.291 RESID 139 (G): H 8.400 8.400 8.500 -0.100 RESID 140 (T): N 107.900 107.900 115.726 -7.826 RESID 140 (T): H 8.495 8.495 8.067 0.428 RESID 141 (S): N 120.200 120.200 114.664 5.536 RESID 141 (S): H 9.350 9.350 8.294 1.056 RESID 142 (G): N 105.800 105.800 108.083 -2.283 RESID 142 (G): H 7.880 7.880 8.381 -0.501 RESID 143 (Q): N 123.100 123.100 116.873 6.227 RESID 143 (Q): H 7.350 7.350 7.675 -0.325 RESID 145 (L): N 118.500 118.500 115.123 3.377 RESID 145 (L): H 8.130 8.130 7.740 0.390 RESID 146 (V): N 116.600 116.600 112.070 4.530 RESID 146 (V): H 6.550 6.550 7.276 -0.726 RESID 147 (T): N 117.400 117.400 117.082 0.318 RESID 147 (T): H 8.355 8.355 7.638 0.718 RESID 148 (G): N 113.700 113.700 110.045 3.655 RESID 148 (G): H 8.970 8.970 8.064 0.906 RESID 149 (I): N 121.700 121.700 121.094 0.606 RESID 149 (I): H 7.865 7.865 7.695 0.170 RESID 150 (V): N 125.800 125.800 119.590 6.210 RESID 150 (V): H 8.120 8.120 8.303 -0.183 RESID 151 (F): N 118.300 118.300 120.165 -1.865 RESID 151 (F): H 7.965 7.965 7.694 0.271 RESID 152 (E): N 118.100 118.100 122.183 -4.083 RESID 152 (E): H 9.530 9.530 8.502 1.028 RESID 158 (V): N 126.000 126.000 121.491 4.509 RESID 158 (V): H 8.200 8.200 7.854 0.346 RESID 159 (G): N 113.000 113.000 113.065 -0.065 RESID 159 (G): H 8.440 8.440 8.669 -0.229 RESID 160 (E): N 120.700 120.700 120.605 0.095 RESID 160 (E): H 8.270 8.270 8.167 0.103 RESID 162 (V): N 120.000 120.000 120.278 -0.278 RESID 162 (V): H 7.960 7.960 8.331 -0.371 N HA C CA CB H RESID 19 (Y): -7.167 ----- ----- ----- ----- -0.513 RESID 20 (D): 2.661 ----- ----- ----- ----- 1.556 RESID 22 (T): -1.449 ----- ----- ----- ----- 0.571 RESID 23 (L): -1.698 ----- ----- ----- ----- -1.045 RESID 26 (D): 2.353 ----- ----- ----- ----- 1.149 RESID 27 (H): -4.265 ----- ----- ----- ----- -0.638 RESID 28 (I): -8.980 ----- ----- ----- ----- 0.141 RESID 29 (K): -2.666 ----- ----- ----- ----- -0.016 RESID 30 (V): 4.781 ----- ----- ----- ----- 0.198 RESID 31 (Y): 5.297 ----- ----- ----- ----- 1.061 RESID 32 (S): -1.596 ----- ----- ----- ----- -1.467 RESID 33 (R): -1.850 ----- ----- ----- ----- 0.792 RESID 34 (T): 6.358 ----- ----- ----- ----- 0.710 RESID 35 (L): 3.239 ----- ----- ----- ----- 1.832 RESID 36 (F): -3.955 ----- ----- ----- ----- -0.475 RESID 37 (I): 3.250 ----- ----- ----- ----- 0.020 RESID 38 (G): 2.582 ----- ----- ----- ----- -0.067 RESID 39 (G): 0.400 ----- ----- ----- ----- 0.155 RESID 40 (V): 3.217 ----- ----- ----- ----- 0.049 RESID 42 (L): -0.405 ----- ----- ----- ----- 0.536 RESID 43 (N): -10.498 ----- ----- ----- ----- -0.850 RESID 44 (M): 6.723 ----- ----- ----- ----- -0.190 RESID 45 (K): 3.870 ----- ----- ----- ----- 1.240 RESID 46 (E): -4.402 ----- ----- ----- ----- 1.256 RESID 47 (W): -3.933 ----- ----- ----- ----- 0.017 RESID 48 (D): 0.278 ----- ----- ----- ----- -1.043 RESID 49 (L): 0.482 ----- ----- ----- ----- -0.061 RESID 50 (A): -2.603 ----- ----- ----- ----- 0.102 RESID 51 (N): -0.137 ----- ----- ----- ----- 0.080 RESID 52 (V): 3.726 ----- ----- ----- ----- 0.628 RESID 53 (L): -2.419 ----- ----- ----- ----- -0.493 RESID 54 (K): 2.666 ----- ----- ----- ----- -0.279 RESID 56 (F): 0.570 ----- ----- ----- ----- 1.139 RESID 57 (A): -1.788 ----- ----- ----- ----- 0.785 RESID 58 (E): -0.271 ----- ----- ----- ----- -0.382 RESID 59 (V): -0.933 ----- ----- ----- ----- -0.089 RESID 60 (Q): 4.186 ----- ----- ----- ----- 0.723 RESID 61 (S): -4.139 ----- ----- ----- ----- 0.049 RESID 62 (V): -5.664 ----- ----- ----- ----- -0.216 RESID 63 (I): 4.764 ----- ----- ----- ----- 0.306 RESID 64 (L): 4.304 ----- ----- ----- ----- 0.789 RESID 69 (K): 3.321 ----- ----- ----- ----- -0.594 RESID 70 (H): -2.453 ----- ----- ----- ----- 0.059 RESID 71 (A): -2.126 ----- ----- ----- ----- -0.017 RESID 72 (F): -2.700 ----- ----- ----- ----- 0.323 RESID 73 (V): 6.270 ----- ----- ----- ----- 1.130 RESID 74 (K): 7.986 ----- ----- ----- ----- 0.572 RESID 75 (V): -2.404 ----- ----- ----- ----- 0.066 RESID 76 (Y): -5.933 ----- ----- ----- ----- -1.419 RESID 77 (S): -8.273 ----- ----- ----- ----- -0.863 RESID 78 (R): -2.361 ----- ----- ----- ----- 0.146 RESID 79 (H): 6.697 ----- ----- ----- ----- 0.366 RESID 80 (E): -2.110 ----- ----- ----- ----- 0.607 RESID 81 (A): 0.946 ----- ----- ----- ----- 0.123 RESID 82 (E): -0.740 ----- ----- ----- ----- 0.767 RESID 83 (N): 1.636 ----- ----- ----- ----- 0.236 RESID 84 (V): -3.529 ----- ----- ----- ----- 0.401 RESID 85 (L): 1.479 ----- ----- ----- ----- 0.201 RESID 86 (Q): -5.571 ----- ----- ----- ----- 0.403 RESID 87 (N): -3.958 ----- ----- ----- ----- 0.097 RESID 88 (F): 3.436 ----- ----- ----- ----- -0.076 RESID 89 (N): 12.401 ----- ----- ----- ----- 0.713 RESID 90 (K): 1.585 ----- ----- ----- ----- 0.009 RESID 91 (D): -4.317 ----- ----- ----- ----- 0.298 RESID 92 (G): 0.858 ----- ----- ----- ----- -1.242 RESID 93 (A): 1.465 ----- ----- ----- ----- -0.625 RESID 94 (L): -5.952 ----- ----- ----- ----- 0.788 RESID 96 (L): -5.214 ----- ----- ----- ----- -1.739 RESID 97 (R): -3.081 ----- ----- ----- ----- 0.002 RESID 98 (T): 6.574 ----- ----- ----- ----- -0.151 RESID 99 (R): -2.441 ----- ----- ----- ----- -0.198 RESID 100 (W): -3.695 ----- ----- ----- ----- 0.202 RESID 101 (G): 0.462 ----- ----- ----- ----- 0.664 RESID 102 (V): -0.291 ----- ----- ----- ----- -0.497 RESID 103 (G): 3.357 ----- ----- ----- ----- 1.263 RESID 104 (F): 3.118 ----- ----- ----- ----- -0.548 RESID 105 (G): 6.461 ----- ----- ----- ----- 0.803 RESID 109 (C): -6.978 ----- ----- ----- ----- -1.682 RESID 110 (C): -2.217 ----- ----- ----- ----- -0.939 RESID 111 (D): 6.810 ----- ----- ----- ----- 0.380 RESID 112 (Y): 1.964 ----- ----- ----- ----- -0.319 RESID 113 (Q): -1.386 ----- ----- ----- ----- -0.491 RESID 114 (H): -1.818 ----- ----- ----- ----- -0.836 RESID 115 (G): 1.869 ----- ----- ----- ----- 0.701 RESID 116 (Y): -8.020 ----- ----- ----- ----- -1.390 RESID 117 (S): 0.396 ----- ----- ----- ----- 0.694 RESID 118 (I): 8.377 ----- ----- ----- ----- -0.053 RESID 121 (M): 8.957 ----- ----- ----- ----- 0.897 RESID 122 (H): -3.382 ----- ----- ----- ----- 0.163 RESID 123 (R): -2.193 ----- ----- ----- ----- -0.945 RESID 124 (L): -1.834 ----- ----- ----- ----- -0.283 RESID 125 (T): 3.882 ----- ----- ----- ----- 1.406 RESID 126 (D): -0.131 ----- ----- ----- ----- 1.311 RESID 127 (A): 3.757 ----- ----- ----- ----- 0.918 RESID 128 (D): 1.585 ----- ----- ----- ----- -0.372 RESID 129 (K): 1.464 ----- ----- ----- ----- 0.385 RESID 130 (K): 3.563 ----- ----- ----- ----- 0.318 RESID 131 (W): 2.833 ----- ----- ----- ----- 1.448 RESID 132 (S): -0.401 ----- ----- ----- ----- 0.100 RESID 133 (V): -7.077 ----- ----- ----- ----- -0.678 RESID 134 (S): -5.183 ----- ----- ----- ----- -0.656 RESID 135 (A): 2.059 ----- ----- ----- ----- -0.169 RESID 136 (Q): 1.019 ----- ----- ----- ----- 1.181 RESID 137 (W): -2.263 ----- ----- ----- ----- -0.208 RESID 138 (G): -3.635 ----- ----- ----- ----- 0.187 RESID 139 (G): -5.291 ----- ----- ----- ----- -0.100 RESID 140 (T): -7.826 ----- ----- ----- ----- 0.428 RESID 141 (S): 5.536 ----- ----- ----- ----- 1.056 RESID 142 (G): -2.283 ----- ----- ----- ----- -0.501 RESID 143 (Q): 6.227 ----- ----- ----- ----- -0.325 RESID 145 (L): 3.377 ----- ----- ----- ----- 0.390 RESID 146 (V): 4.530 ----- ----- ----- ----- -0.726 RESID 147 (T): 0.318 ----- ----- ----- ----- 0.718 RESID 148 (G): 3.655 ----- ----- ----- ----- 0.906 RESID 149 (I): 0.606 ----- ----- ----- ----- 0.170 RESID 150 (V): 6.210 ----- ----- ----- ----- -0.183 RESID 151 (F): -1.865 ----- ----- ----- ----- 0.271 RESID 152 (E): -4.083 ----- ----- ----- ----- 1.028 RESID 158 (V): 4.509 ----- ----- ----- ----- 0.346 RESID 159 (G): -0.065 ----- ----- ----- ----- -0.229 RESID 160 (E): 0.095 ----- ----- ----- ----- 0.103 RESID 162 (V): -0.278 ----- ----- ----- ----- -0.371 DATA CS_STAT_INFO N RMS: 4.249 ppm Count: 123 Average Difference: -0.079 +/- 4.265 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 123 Average Difference: -0.117 +/- 0.711 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 119.380 2.820 RESID 18 (S): H 8.786 8.786 7.655 1.131 RESID 19 (Y): N 115.700 115.700 120.372 -4.672 RESID 19 (Y): H 8.135 8.135 8.523 -0.388 RESID 20 (D): N 126.400 126.400 122.612 3.788 RESID 20 (D): H 9.595 9.595 8.843 0.752 RESID 22 (T): N 113.200 113.200 113.954 -0.754 RESID 22 (T): H 8.875 8.875 8.233 0.642 RESID 23 (L): N 122.800 122.800 122.379 0.421 RESID 23 (L): H 6.765 6.765 8.308 -1.543 RESID 26 (D): N 123.500 123.500 114.826 8.674 RESID 26 (D): H 9.395 9.395 8.215 1.180 RESID 27 (H): N 116.900 116.900 118.763 -1.863 RESID 27 (H): H 7.965 7.965 7.980 -0.015 RESID 28 (I): N 113.200 113.200 118.624 -5.424 RESID 28 (I): H 8.115 8.115 7.610 0.505 RESID 29 (K): N 123.200 123.200 127.344 -4.144 RESID 29 (K): H 8.610 8.610 8.892 -0.282 RESID 30 (V): N 122.300 122.300 113.209 9.091 RESID 30 (V): H 8.130 8.130 7.572 0.558 RESID 31 (Y): N 124.000 124.000 122.333 1.667 RESID 31 (Y): H 8.520 8.520 7.875 0.645 RESID 32 (S): N 117.600 117.600 117.887 -0.287 RESID 32 (S): H 7.295 7.295 7.010 0.285 RESID 33 (R): N 125.000 125.000 117.627 7.373 RESID 33 (R): H 9.485 9.485 8.118 1.367 RESID 34 (T): N 119.400 119.400 116.649 2.751 RESID 34 (T): H 9.235 9.235 7.827 1.408 RESID 35 (L): N 126.200 126.200 127.069 -0.869 RESID 35 (L): H 9.510 9.510 8.595 0.915 RESID 36 (F): N 124.000 124.000 127.758 -3.758 RESID 36 (F): H 8.820 8.820 9.264 -0.444 RESID 37 (I): N 127.200 127.200 125.893 1.307 RESID 37 (I): H 8.260 8.260 8.125 0.135 RESID 38 (G): N 112.400 112.400 111.163 1.237 RESID 38 (G): H 8.670 8.670 8.305 0.365 RESID 39 (G): N 108.300 108.300 108.586 -0.286 RESID 39 (G): H 8.360 8.360 8.905 -0.545 RESID 40 (V): N 121.200 121.200 116.981 4.219 RESID 40 (V): H 7.380 7.380 7.796 -0.416 RESID 42 (L): N 120.800 120.800 115.370 5.430 RESID 42 (L): H 8.225 8.225 7.431 0.794 RESID 43 (N): N 112.300 112.300 118.374 -6.074 RESID 43 (N): H 7.980 7.980 8.773 -0.793 RESID 44 (M): N 122.000 122.000 117.215 4.785 RESID 44 (M): H 7.470 7.470 7.734 -0.264 RESID 45 (K): N 124.100 124.100 120.888 3.212 RESID 45 (K): H 8.945 8.945 7.529 1.416 RESID 46 (E): N 122.400 122.400 125.486 -3.086 RESID 46 (E): H 9.985 9.985 8.839 1.146 RESID 47 (W): N 115.200 115.200 115.860 -0.660 RESID 47 (W): H 7.840 7.840 7.842 -0.002 RESID 48 (D): N 118.900 118.900 121.328 -2.428 RESID 48 (D): H 6.700 6.700 7.649 -0.949 RESID 49 (L): N 120.300 120.300 119.322 0.978 RESID 49 (L): H 7.555 7.555 7.414 0.141 RESID 50 (A): N 118.800 118.800 121.650 -2.850 RESID 50 (A): H 7.705 7.705 7.622 0.083 RESID 51 (N): N 115.900 115.900 115.326 0.574 RESID 51 (N): H 7.805 7.805 7.864 -0.059 RESID 52 (V): N 116.000 116.000 113.440 2.560 RESID 52 (V): H 7.855 7.855 7.315 0.540 RESID 53 (L): N 116.700 116.700 120.017 -3.317 RESID 53 (L): H 6.925 6.925 7.585 -0.660 RESID 54 (K): N 122.400 122.400 119.888 2.512 RESID 54 (K): H 7.120 7.120 7.460 -0.340 RESID 56 (F): N 113.000 113.000 113.081 -0.081 RESID 56 (F): H 8.285 8.285 7.754 0.531 RESID 57 (A): N 119.300 119.300 121.388 -2.088 RESID 57 (A): H 8.155 8.155 7.129 1.026 RESID 58 (E): N 119.300 119.300 121.299 -1.999 RESID 58 (E): H 8.130 8.130 8.895 -0.765 RESID 59 (V): N 124.200 124.200 121.133 3.067 RESID 59 (V): H 7.800 7.800 7.421 0.379 RESID 60 (Q): N 130.300 130.300 125.931 4.369 RESID 60 (Q): H 8.720 8.720 8.247 0.473 RESID 61 (S): N 111.000 111.000 116.718 -5.718 RESID 61 (S): H 7.560 7.560 7.611 -0.051 RESID 62 (V): N 121.900 121.900 125.054 -3.154 RESID 62 (V): H 8.310 8.310 8.519 -0.209 RESID 63 (I): N 127.700 127.700 128.306 -0.606 RESID 63 (I): H 8.735 8.735 8.558 0.177 RESID 64 (L): N 130.400 130.400 127.237 3.163 RESID 64 (L): H 9.160 9.160 8.346 0.814 RESID 69 (K): N 116.400 116.400 116.024 0.376 RESID 69 (K): H 7.665 7.665 7.869 -0.204 RESID 70 (H): N 113.800 113.800 116.397 -2.597 RESID 70 (H): H 7.510 7.510 7.353 0.157 RESID 71 (A): N 120.500 120.500 124.277 -3.777 RESID 71 (A): H 8.745 8.745 8.091 0.654 RESID 72 (F): N 118.100 118.100 117.338 0.762 RESID 72 (F): H 8.685 8.685 8.746 -0.061 RESID 73 (V): N 125.900 125.900 114.168 11.732 RESID 73 (V): H 9.425 9.425 9.234 0.191 RESID 74 (K): N 129.700 129.700 121.423 8.277 RESID 74 (K): H 8.725 8.725 8.512 0.213 RESID 75 (V): N 118.800 118.800 118.858 -0.058 RESID 75 (V): H 8.385 8.385 8.252 0.133 RESID 76 (Y): N 114.800 114.800 121.950 -7.150 RESID 76 (Y): H 6.995 6.995 8.336 -1.341 RESID 77 (S): N 107.200 107.200 113.936 -6.736 RESID 77 (S): H 7.150 7.150 7.625 -0.475 RESID 78 (R): N 124.900 124.900 127.587 -2.687 RESID 78 (R): H 9.225 9.225 8.801 0.424 RESID 79 (H): N 119.900 119.900 116.712 3.188 RESID 79 (H): H 9.105 9.105 7.652 1.453 RESID 80 (E): N 118.200 118.200 119.124 -0.924 RESID 80 (E): H 7.690 7.690 7.789 -0.099 RESID 81 (A): N 123.500 123.500 121.776 1.724 RESID 81 (A): H 7.695 7.695 7.362 0.333 RESID 82 (E): N 116.400 116.400 118.020 -1.620 RESID 82 (E): H 8.450 8.450 7.800 0.650 RESID 83 (N): N 118.500 118.500 117.571 0.929 RESID 83 (N): H 7.835 7.835 7.659 0.176 RESID 84 (V): N 118.300 118.300 120.663 -2.363 RESID 84 (V): H 7.785 7.785 7.393 0.392 RESID 85 (L): N 119.400 119.400 118.106 1.294 RESID 85 (L): H 7.590 7.590 7.516 0.074 RESID 86 (Q): N 113.600 113.600 117.218 -3.618 RESID 86 (Q): H 7.985 7.985 7.658 0.327 RESID 87 (N): N 112.000 112.000 118.359 -6.359 RESID 87 (N): H 7.545 7.545 7.576 -0.031 RESID 88 (F): N 121.900 121.900 119.041 2.859 RESID 88 (F): H 8.265 8.265 7.815 0.450 RESID 89 (N): N 126.900 126.900 115.400 11.500 RESID 89 (N): H 8.515 8.515 7.679 0.836 RESID 90 (K): N 119.900 119.900 118.475 1.425 RESID 90 (K): H 7.655 7.655 7.626 0.029 RESID 91 (D): N 115.600 115.600 118.579 -2.979 RESID 91 (D): H 8.050 8.050 7.650 0.400 RESID 92 (G): N 108.400 108.400 107.862 0.538 RESID 92 (G): H 7.425 7.425 8.617 -1.192 RESID 93 (A): N 122.000 122.000 121.157 0.843 RESID 93 (A): H 7.545 7.545 7.938 -0.393 RESID 94 (L): N 115.600 115.600 121.796 -6.196 RESID 94 (L): H 8.455 8.455 7.770 0.685 RESID 96 (L): N 115.700 115.700 121.036 -5.336 RESID 96 (L): H 5.775 5.775 7.668 -1.893 RESID 97 (R): N 123.300 123.300 123.156 0.144 RESID 97 (R): H 8.290 8.290 8.866 -0.576 RESID 98 (T): N 120.000 120.000 115.941 4.059 RESID 98 (T): H 8.280 8.280 7.492 0.788 RESID 99 (R): N 122.300 122.300 129.134 -6.834 RESID 99 (R): H 9.005 9.005 8.621 0.384 RESID 100 (W): N 120.100 120.100 125.400 -5.300 RESID 100 (W): H 8.325 8.325 8.391 -0.066 RESID 101 (G): N 107.300 107.300 107.237 0.063 RESID 101 (G): H 8.940 8.940 8.804 0.136 RESID 102 (V): N 119.800 119.800 118.509 1.291 RESID 102 (V): H 8.130 8.130 8.204 -0.074 RESID 103 (G): N 117.200 117.200 113.452 3.748 RESID 103 (G): H 9.440 9.440 8.401 1.039 RESID 104 (F): N 120.600 120.600 124.059 -3.459 RESID 104 (F): H 7.280 7.280 8.380 -1.100 RESID 105 (G): N 117.100 117.100 110.251 6.849 RESID 105 (G): H 8.565 8.565 7.963 0.602 RESID 109 (C): N 115.300 115.300 125.241 -9.941 RESID 109 (C): H 6.915 6.915 8.731 -1.816 RESID 110 (C): N 119.000 119.000 122.463 -3.463 RESID 110 (C): H 7.130 7.130 8.139 -1.009 RESID 111 (D): N 128.800 128.800 126.837 1.963 RESID 111 (D): H 8.245 8.245 8.124 0.121 RESID 112 (Y): N 124.400 124.400 121.657 2.743 RESID 112 (Y): H 8.425 8.425 8.728 -0.303 RESID 113 (Q): N 117.900 117.900 119.192 -1.292 RESID 113 (Q): H 8.065 8.065 8.476 -0.411 RESID 114 (H): N 114.200 114.200 116.451 -2.251 RESID 114 (H): H 6.925 6.925 7.806 -0.881 RESID 115 (G): N 109.200 109.200 106.405 2.795 RESID 115 (G): H 8.430 8.430 7.894 0.536 RESID 116 (Y): N 115.800 115.800 124.167 -8.367 RESID 116 (Y): H 6.695 6.695 7.955 -1.260 RESID 117 (S): N 116.200 116.200 116.010 0.190 RESID 117 (S): H 8.745 8.745 7.829 0.916 RESID 118 (I): N 126.500 126.500 121.375 5.125 RESID 118 (I): H 7.560 7.560 8.068 -0.508 RESID 121 (M): N 124.000 124.000 114.575 9.425 RESID 121 (M): H 8.885 8.885 8.465 0.420 RESID 122 (H): N 113.700 113.700 121.623 -7.923 RESID 122 (H): H 7.855 7.855 7.895 -0.040 RESID 123 (R): N 117.500 117.500 116.567 0.933 RESID 123 (R): H 7.320 7.320 7.950 -0.630 RESID 124 (L): N 119.300 119.300 121.624 -2.324 RESID 124 (L): H 7.120 7.120 7.700 -0.580 RESID 125 (T): N 116.000 116.000 115.217 0.783 RESID 125 (T): H 9.485 9.485 8.494 0.991 RESID 126 (D): N 121.700 121.700 121.406 0.294 RESID 126 (D): H 8.750 8.750 7.547 1.203 RESID 127 (A): N 123.300 123.300 119.557 3.743 RESID 127 (A): H 8.105 8.105 7.400 0.705 RESID 128 (D): N 118.700 118.700 117.255 1.445 RESID 128 (D): H 7.675 7.675 7.756 -0.081 RESID 129 (K): N 120.100 120.100 118.841 1.259 RESID 129 (K): H 7.985 7.985 7.537 0.448 RESID 130 (K): N 121.500 121.500 120.340 1.160 RESID 130 (K): H 7.705 7.705 7.337 0.368 RESID 131 (W): N 122.200 122.200 119.290 2.910 RESID 131 (W): H 8.905 8.905 7.361 1.544 RESID 132 (S): N 111.800 111.800 113.977 -2.177 RESID 132 (S): H 7.880 7.880 8.010 -0.130 RESID 133 (V): N 110.900 110.900 114.833 -3.933 RESID 133 (V): H 6.685 6.685 7.467 -0.782 RESID 134 (S): N 112.900 112.900 115.979 -3.079 RESID 134 (S): H 7.495 7.495 7.592 -0.097 RESID 135 (A): N 125.800 125.800 122.586 3.214 RESID 135 (A): H 7.735 7.735 8.033 -0.298 RESID 136 (Q): N 118.500 118.500 117.461 1.039 RESID 136 (Q): H 8.825 8.825 7.876 0.949 RESID 137 (W): N 120.200 120.200 119.533 0.667 RESID 137 (W): H 8.385 8.385 7.493 0.892 RESID 138 (G): N 107.300 107.300 107.416 -0.116 RESID 138 (G): H 8.400 8.400 8.182 0.218 RESID 139 (G): N 101.600 101.600 109.089 -7.489 RESID 139 (G): H 8.400 8.400 7.778 0.622 RESID 140 (T): N 107.900 107.900 113.825 -5.925 RESID 140 (T): H 8.495 8.495 8.469 0.026 RESID 141 (S): N 120.200 120.200 116.041 4.159 RESID 141 (S): H 9.350 9.350 8.550 0.800 RESID 142 (G): N 105.800 105.800 107.707 -1.907 RESID 142 (G): H 7.880 7.880 8.326 -0.446 RESID 143 (Q): N 123.100 123.100 117.217 5.883 RESID 143 (Q): H 7.350 7.350 7.732 -0.382 RESID 145 (L): N 118.500 118.500 115.107 3.393 RESID 145 (L): H 8.130 8.130 7.736 0.394 RESID 146 (V): N 116.600 116.600 113.746 2.854 RESID 146 (V): H 6.550 6.550 7.616 -1.066 RESID 147 (T): N 117.400 117.400 110.023 7.377 RESID 147 (T): H 8.355 8.355 7.439 0.916 RESID 148 (G): N 113.700 113.700 110.913 2.787 RESID 148 (G): H 8.970 8.970 7.644 1.326 RESID 149 (I): N 121.700 121.700 122.803 -1.103 RESID 149 (I): H 7.865 7.865 7.560 0.305 RESID 150 (V): N 125.800 125.800 119.136 6.664 RESID 150 (V): H 8.120 8.120 7.850 0.270 RESID 151 (F): N 118.300 118.300 120.503 -2.203 RESID 151 (F): H 7.965 7.965 7.474 0.491 RESID 152 (E): N 118.100 118.100 126.184 -8.084 RESID 152 (E): H 9.530 9.530 7.959 1.571 RESID 158 (V): N 126.000 126.000 114.955 11.045 RESID 158 (V): H 8.200 8.200 7.182 1.018 RESID 159 (G): N 113.000 113.000 110.091 2.909 RESID 159 (G): H 8.440 8.440 8.415 0.025 RESID 160 (E): N 120.700 120.700 121.115 -0.415 RESID 160 (E): H 8.270 8.270 8.512 -0.242 RESID 162 (V): N 120.000 120.000 114.954 5.046 RESID 162 (V): H 7.960 7.960 8.098 -0.138 N HA C CA CB H RESID 19 (Y): -4.672 ----- ----- ----- ----- -0.388 RESID 20 (D): 3.788 ----- ----- ----- ----- 0.752 RESID 22 (T): -0.754 ----- ----- ----- ----- 0.642 RESID 23 (L): 0.421 ----- ----- ----- ----- -1.543 RESID 26 (D): 8.674 ----- ----- ----- ----- 1.180 RESID 27 (H): -1.863 ----- ----- ----- ----- -0.015 RESID 28 (I): -5.424 ----- ----- ----- ----- 0.505 RESID 29 (K): -4.144 ----- ----- ----- ----- -0.282 RESID 30 (V): 9.091 ----- ----- ----- ----- 0.558 RESID 31 (Y): 1.667 ----- ----- ----- ----- 0.645 RESID 32 (S): -0.287 ----- ----- ----- ----- 0.285 RESID 33 (R): 7.373 ----- ----- ----- ----- 1.367 RESID 34 (T): 2.751 ----- ----- ----- ----- 1.408 RESID 35 (L): -0.869 ----- ----- ----- ----- 0.915 RESID 36 (F): -3.758 ----- ----- ----- ----- -0.444 RESID 37 (I): 1.307 ----- ----- ----- ----- 0.135 RESID 38 (G): 1.237 ----- ----- ----- ----- 0.365 RESID 39 (G): -0.286 ----- ----- ----- ----- -0.545 RESID 40 (V): 4.219 ----- ----- ----- ----- -0.416 RESID 42 (L): 5.430 ----- ----- ----- ----- 0.794 RESID 43 (N): -6.074 ----- ----- ----- ----- -0.793 RESID 44 (M): 4.785 ----- ----- ----- ----- -0.264 RESID 45 (K): 3.212 ----- ----- ----- ----- 1.416 RESID 46 (E): -3.086 ----- ----- ----- ----- 1.146 RESID 47 (W): -0.660 ----- ----- ----- ----- -0.002 RESID 48 (D): -2.428 ----- ----- ----- ----- -0.949 RESID 49 (L): 0.978 ----- ----- ----- ----- 0.141 RESID 50 (A): -2.850 ----- ----- ----- ----- 0.083 RESID 51 (N): 0.574 ----- ----- ----- ----- -0.059 RESID 52 (V): 2.560 ----- ----- ----- ----- 0.540 RESID 53 (L): -3.317 ----- ----- ----- ----- -0.660 RESID 54 (K): 2.512 ----- ----- ----- ----- -0.340 RESID 56 (F): -0.081 ----- ----- ----- ----- 0.531 RESID 57 (A): -2.088 ----- ----- ----- ----- 1.026 RESID 58 (E): -1.999 ----- ----- ----- ----- -0.765 RESID 59 (V): 3.067 ----- ----- ----- ----- 0.379 RESID 60 (Q): 4.369 ----- ----- ----- ----- 0.473 RESID 61 (S): -5.718 ----- ----- ----- ----- -0.051 RESID 62 (V): -3.154 ----- ----- ----- ----- -0.209 RESID 63 (I): -0.606 ----- ----- ----- ----- 0.177 RESID 64 (L): 3.163 ----- ----- ----- ----- 0.814 RESID 69 (K): 0.376 ----- ----- ----- ----- -0.204 RESID 70 (H): -2.597 ----- ----- ----- ----- 0.157 RESID 71 (A): -3.777 ----- ----- ----- ----- 0.654 RESID 72 (F): 0.762 ----- ----- ----- ----- -0.061 RESID 73 (V): 11.732 ----- ----- ----- ----- 0.191 RESID 74 (K): 8.277 ----- ----- ----- ----- 0.213 RESID 75 (V): -0.058 ----- ----- ----- ----- 0.133 RESID 76 (Y): -7.150 ----- ----- ----- ----- -1.341 RESID 77 (S): -6.736 ----- ----- ----- ----- -0.475 RESID 78 (R): -2.687 ----- ----- ----- ----- 0.424 RESID 79 (H): 3.188 ----- ----- ----- ----- 1.453 RESID 80 (E): -0.924 ----- ----- ----- ----- -0.099 RESID 81 (A): 1.724 ----- ----- ----- ----- 0.333 RESID 82 (E): -1.620 ----- ----- ----- ----- 0.650 RESID 83 (N): 0.929 ----- ----- ----- ----- 0.176 RESID 84 (V): -2.363 ----- ----- ----- ----- 0.392 RESID 85 (L): 1.294 ----- ----- ----- ----- 0.074 RESID 86 (Q): -3.618 ----- ----- ----- ----- 0.327 RESID 87 (N): -6.359 ----- ----- ----- ----- -0.031 RESID 88 (F): 2.859 ----- ----- ----- ----- 0.450 RESID 89 (N): 11.500 ----- ----- ----- ----- 0.836 RESID 90 (K): 1.425 ----- ----- ----- ----- 0.029 RESID 91 (D): -2.979 ----- ----- ----- ----- 0.400 RESID 92 (G): 0.538 ----- ----- ----- ----- -1.192 RESID 93 (A): 0.843 ----- ----- ----- ----- -0.393 RESID 94 (L): -6.196 ----- ----- ----- ----- 0.685 RESID 96 (L): -5.336 ----- ----- ----- ----- -1.893 RESID 97 (R): 0.144 ----- ----- ----- ----- -0.576 RESID 98 (T): 4.059 ----- ----- ----- ----- 0.788 RESID 99 (R): -6.834 ----- ----- ----- ----- 0.384 RESID 100 (W): -5.300 ----- ----- ----- ----- -0.066 RESID 101 (G): 0.063 ----- ----- ----- ----- 0.136 RESID 102 (V): 1.291 ----- ----- ----- ----- -0.074 RESID 103 (G): 3.748 ----- ----- ----- ----- 1.039 RESID 104 (F): -3.459 ----- ----- ----- ----- -1.100 RESID 105 (G): 6.849 ----- ----- ----- ----- 0.602 RESID 109 (C): -9.941 ----- ----- ----- ----- -1.816 RESID 110 (C): -3.463 ----- ----- ----- ----- -1.009 RESID 111 (D): 1.963 ----- ----- ----- ----- 0.121 RESID 112 (Y): 2.743 ----- ----- ----- ----- -0.303 RESID 113 (Q): -1.292 ----- ----- ----- ----- -0.411 RESID 114 (H): -2.251 ----- ----- ----- ----- -0.881 RESID 115 (G): 2.795 ----- ----- ----- ----- 0.536 RESID 116 (Y): -8.367 ----- ----- ----- ----- -1.260 RESID 117 (S): 0.190 ----- ----- ----- ----- 0.916 RESID 118 (I): 5.125 ----- ----- ----- ----- -0.508 RESID 121 (M): 9.425 ----- ----- ----- ----- 0.420 RESID 122 (H): -7.923 ----- ----- ----- ----- -0.040 RESID 123 (R): 0.933 ----- ----- ----- ----- -0.630 RESID 124 (L): -2.324 ----- ----- ----- ----- -0.580 RESID 125 (T): 0.783 ----- ----- ----- ----- 0.991 RESID 126 (D): 0.294 ----- ----- ----- ----- 1.203 RESID 127 (A): 3.743 ----- ----- ----- ----- 0.705 RESID 128 (D): 1.445 ----- ----- ----- ----- -0.081 RESID 129 (K): 1.259 ----- ----- ----- ----- 0.448 RESID 130 (K): 1.160 ----- ----- ----- ----- 0.368 RESID 131 (W): 2.910 ----- ----- ----- ----- 1.544 RESID 132 (S): -2.177 ----- ----- ----- ----- -0.130 RESID 133 (V): -3.933 ----- ----- ----- ----- -0.782 RESID 134 (S): -3.079 ----- ----- ----- ----- -0.097 RESID 135 (A): 3.214 ----- ----- ----- ----- -0.298 RESID 136 (Q): 1.039 ----- ----- ----- ----- 0.949 RESID 137 (W): 0.667 ----- ----- ----- ----- 0.892 RESID 138 (G): -0.116 ----- ----- ----- ----- 0.218 RESID 139 (G): -7.489 ----- ----- ----- ----- 0.622 RESID 140 (T): -5.925 ----- ----- ----- ----- 0.026 RESID 141 (S): 4.159 ----- ----- ----- ----- 0.800 RESID 142 (G): -1.907 ----- ----- ----- ----- -0.446 RESID 143 (Q): 5.883 ----- ----- ----- ----- -0.382 RESID 145 (L): 3.393 ----- ----- ----- ----- 0.394 RESID 146 (V): 2.854 ----- ----- ----- ----- -1.066 RESID 147 (T): 7.377 ----- ----- ----- ----- 0.916 RESID 148 (G): 2.787 ----- ----- ----- ----- 1.326 RESID 149 (I): -1.103 ----- ----- ----- ----- 0.305 RESID 150 (V): 6.664 ----- ----- ----- ----- 0.270 RESID 151 (F): -2.203 ----- ----- ----- ----- 0.491 RESID 152 (E): -8.084 ----- ----- ----- ----- 1.571 RESID 158 (V): 11.045 ----- ----- ----- ----- 1.018 RESID 159 (G): 2.909 ----- ----- ----- ----- 0.025 RESID 160 (E): -0.415 ----- ----- ----- ----- -0.242 RESID 162 (V): 5.046 ----- ----- ----- ----- -0.138 DATA CS_STAT_INFO N RMS: 4.369 ppm Count: 123 Average Difference: -0.271 +/- 4.379 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 123 Average Difference: -0.152 +/- 0.715 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 120.722 1.478 RESID 18 (S): H 8.786 8.786 7.820 0.966 RESID 19 (Y): N 115.700 115.700 126.290 -10.590 RESID 19 (Y): H 8.135 8.135 8.794 -0.659 RESID 20 (D): N 126.400 126.400 125.633 0.767 RESID 20 (D): H 9.595 9.595 8.070 1.525 RESID 22 (T): N 113.200 113.200 118.577 -5.377 RESID 22 (T): H 8.875 8.875 8.269 0.606 RESID 23 (L): N 122.800 122.800 124.896 -2.096 RESID 23 (L): H 6.765 6.765 8.738 -1.973 RESID 26 (D): N 123.500 123.500 113.027 10.473 RESID 26 (D): H 9.395 9.395 8.463 0.932 RESID 27 (H): N 116.900 116.900 119.187 -2.287 RESID 27 (H): H 7.965 7.965 8.270 -0.305 RESID 28 (I): N 113.200 113.200 118.665 -5.465 RESID 28 (I): H 8.115 8.115 7.021 1.094 RESID 29 (K): N 123.200 123.200 125.197 -1.997 RESID 29 (K): H 8.610 8.610 8.295 0.315 RESID 30 (V): N 122.300 122.300 117.223 5.077 RESID 30 (V): H 8.130 8.130 7.254 0.876 RESID 31 (Y): N 124.000 124.000 113.510 10.490 RESID 31 (Y): H 8.520 8.520 7.235 1.285 RESID 32 (S): N 117.600 117.600 118.847 -1.247 RESID 32 (S): H 7.295 7.295 7.972 -0.677 RESID 33 (R): N 125.000 125.000 127.610 -2.610 RESID 33 (R): H 9.485 9.485 8.504 0.981 RESID 34 (T): N 119.400 119.400 115.833 3.567 RESID 34 (T): H 9.235 9.235 7.762 1.473 RESID 35 (L): N 126.200 126.200 121.837 4.363 RESID 35 (L): H 9.510 9.510 8.822 0.688 RESID 36 (F): N 124.000 124.000 128.017 -4.017 RESID 36 (F): H 8.820 8.820 8.784 0.036 RESID 37 (I): N 127.200 127.200 124.696 2.504 RESID 37 (I): H 8.260 8.260 7.973 0.287 RESID 38 (G): N 112.400 112.400 109.852 2.548 RESID 38 (G): H 8.670 8.670 7.956 0.714 RESID 39 (G): N 108.300 108.300 108.114 0.186 RESID 39 (G): H 8.360 8.360 8.162 0.198 RESID 40 (V): N 121.200 121.200 118.244 2.956 RESID 40 (V): H 7.380 7.380 7.413 -0.033 RESID 42 (L): N 120.800 120.800 119.761 1.039 RESID 42 (L): H 8.225 8.225 7.453 0.772 RESID 43 (N): N 112.300 112.300 122.820 -10.520 RESID 43 (N): H 7.980 7.980 8.745 -0.765 RESID 44 (M): N 122.000 122.000 117.166 4.834 RESID 44 (M): H 7.470 7.470 7.786 -0.316 RESID 45 (K): N 124.100 124.100 119.873 4.227 RESID 45 (K): H 8.945 8.945 7.896 1.049 RESID 46 (E): N 122.400 122.400 126.791 -4.391 RESID 46 (E): H 9.985 9.985 8.993 0.992 RESID 47 (W): N 115.200 115.200 118.342 -3.142 RESID 47 (W): H 7.840 7.840 8.184 -0.344 RESID 48 (D): N 118.900 118.900 119.425 -0.525 RESID 48 (D): H 6.700 6.700 7.774 -1.074 RESID 49 (L): N 120.300 120.300 119.823 0.477 RESID 49 (L): H 7.555 7.555 7.569 -0.014 RESID 50 (A): N 118.800 118.800 121.363 -2.563 RESID 50 (A): H 7.705 7.705 7.531 0.174 RESID 51 (N): N 115.900 115.900 115.547 0.353 RESID 51 (N): H 7.805 7.805 7.703 0.102 RESID 52 (V): N 116.000 116.000 113.700 2.300 RESID 52 (V): H 7.855 7.855 7.344 0.511 RESID 53 (L): N 116.700 116.700 120.196 -3.496 RESID 53 (L): H 6.925 6.925 7.317 -0.392 RESID 54 (K): N 122.400 122.400 121.763 0.637 RESID 54 (K): H 7.120 7.120 7.586 -0.466 RESID 56 (F): N 113.000 113.000 117.438 -4.438 RESID 56 (F): H 8.285 8.285 8.002 0.283 RESID 57 (A): N 119.300 119.300 118.823 0.477 RESID 57 (A): H 8.155 8.155 7.288 0.867 RESID 58 (E): N 119.300 119.300 120.417 -1.117 RESID 58 (E): H 8.130 8.130 8.718 -0.588 RESID 59 (V): N 124.200 124.200 121.567 2.633 RESID 59 (V): H 7.800 7.800 7.788 0.012 RESID 60 (Q): N 130.300 130.300 126.601 3.699 RESID 60 (Q): H 8.720 8.720 8.343 0.377 RESID 61 (S): N 111.000 111.000 116.812 -5.812 RESID 61 (S): H 7.560 7.560 7.853 -0.293 RESID 62 (V): N 121.900 121.900 125.054 -3.154 RESID 62 (V): H 8.310 8.310 8.561 -0.251 RESID 63 (I): N 127.700 127.700 127.203 0.497 RESID 63 (I): H 8.735 8.735 9.148 -0.413 RESID 64 (L): N 130.400 130.400 129.163 1.237 RESID 64 (L): H 9.160 9.160 8.759 0.401 RESID 69 (K): N 116.400 116.400 117.248 -0.848 RESID 69 (K): H 7.665 7.665 8.254 -0.589 RESID 70 (H): N 113.800 113.800 116.934 -3.134 RESID 70 (H): H 7.510 7.510 7.389 0.121 RESID 71 (A): N 120.500 120.500 122.680 -2.180 RESID 71 (A): H 8.745 8.745 8.610 0.135 RESID 72 (F): N 118.100 118.100 119.037 -0.937 RESID 72 (F): H 8.685 8.685 9.032 -0.347 RESID 73 (V): N 125.900 125.900 115.314 10.586 RESID 73 (V): H 9.425 9.425 9.228 0.197 RESID 74 (K): N 129.700 129.700 122.577 7.123 RESID 74 (K): H 8.725 8.725 8.690 0.035 RESID 75 (V): N 118.800 118.800 120.267 -1.467 RESID 75 (V): H 8.385 8.385 8.417 -0.032 RESID 76 (Y): N 114.800 114.800 124.014 -9.214 RESID 76 (Y): H 6.995 6.995 9.071 -2.076 RESID 77 (S): N 107.200 107.200 114.338 -7.138 RESID 77 (S): H 7.150 7.150 7.533 -0.383 RESID 78 (R): N 124.900 124.900 124.769 0.131 RESID 78 (R): H 9.225 9.225 8.946 0.279 RESID 79 (H): N 119.900 119.900 117.270 2.630 RESID 79 (H): H 9.105 9.105 7.775 1.330 RESID 80 (E): N 118.200 118.200 119.769 -1.569 RESID 80 (E): H 7.690 7.690 7.729 -0.039 RESID 81 (A): N 123.500 123.500 122.489 1.011 RESID 81 (A): H 7.695 7.695 7.524 0.171 RESID 82 (E): N 116.400 116.400 117.722 -1.322 RESID 82 (E): H 8.450 8.450 7.919 0.531 RESID 83 (N): N 118.500 118.500 117.413 1.087 RESID 83 (N): H 7.835 7.835 7.811 0.024 RESID 84 (V): N 118.300 118.300 121.285 -2.985 RESID 84 (V): H 7.785 7.785 7.345 0.440 RESID 85 (L): N 119.400 119.400 117.644 1.756 RESID 85 (L): H 7.590 7.590 7.511 0.080 RESID 86 (Q): N 113.600 113.600 116.380 -2.780 RESID 86 (Q): H 7.985 7.985 7.570 0.415 RESID 87 (N): N 112.000 112.000 117.297 -5.297 RESID 87 (N): H 7.545 7.545 7.478 0.067 RESID 88 (F): N 121.900 121.900 118.855 3.045 RESID 88 (F): H 8.265 8.265 7.604 0.661 RESID 89 (N): N 126.900 126.900 116.084 10.816 RESID 89 (N): H 8.515 8.515 7.747 0.768 RESID 90 (K): N 119.900 119.900 118.684 1.216 RESID 90 (K): H 7.655 7.655 7.550 0.105 RESID 91 (D): N 115.600 115.600 118.659 -3.059 RESID 91 (D): H 8.050 8.050 7.717 0.333 RESID 92 (G): N 108.400 108.400 107.480 0.920 RESID 92 (G): H 7.425 7.425 8.586 -1.161 RESID 93 (A): N 122.000 122.000 121.133 0.867 RESID 93 (A): H 7.545 7.545 7.747 -0.202 RESID 94 (L): N 115.600 115.600 121.677 -6.077 RESID 94 (L): H 8.455 8.455 7.835 0.620 RESID 96 (L): N 115.700 115.700 120.509 -4.809 RESID 96 (L): H 5.775 5.775 7.439 -1.664 RESID 97 (R): N 123.300 123.300 124.250 -0.950 RESID 97 (R): H 8.290 8.290 8.789 -0.499 RESID 98 (T): N 120.000 120.000 117.488 2.512 RESID 98 (T): H 8.280 8.280 7.431 0.849 RESID 99 (R): N 122.300 122.300 123.346 -1.046 RESID 99 (R): H 9.005 9.005 8.470 0.535 RESID 100 (W): N 120.100 120.100 122.811 -2.711 RESID 100 (W): H 8.325 8.325 8.343 -0.018 RESID 101 (G): N 107.300 107.300 109.174 -1.874 RESID 101 (G): H 8.940 8.940 8.486 0.454 RESID 102 (V): N 119.800 119.800 122.197 -2.397 RESID 102 (V): H 8.130 8.130 7.682 0.448 RESID 103 (G): N 117.200 117.200 116.989 0.211 RESID 103 (G): H 9.440 9.440 8.314 1.126 RESID 104 (F): N 120.600 120.600 124.381 -3.781 RESID 104 (F): H 7.280 7.280 8.499 -1.219 RESID 105 (G): N 117.100 117.100 113.931 3.169 RESID 105 (G): H 8.565 8.565 8.103 0.462 RESID 109 (C): N 115.300 115.300 122.894 -7.594 RESID 109 (C): H 6.915 6.915 8.926 -2.011 RESID 110 (C): N 119.000 119.000 120.857 -1.857 RESID 110 (C): H 7.130 7.130 8.916 -1.786 RESID 111 (D): N 128.800 128.800 119.421 9.379 RESID 111 (D): H 8.245 8.245 7.858 0.387 RESID 112 (Y): N 124.400 124.400 124.679 -0.279 RESID 112 (Y): H 8.425 8.425 8.847 -0.422 RESID 113 (Q): N 117.900 117.900 118.930 -1.030 RESID 113 (Q): H 8.065 8.065 8.306 -0.241 RESID 114 (H): N 114.200 114.200 110.076 4.124 RESID 114 (H): H 6.925 6.925 7.216 -0.291 RESID 115 (G): N 109.200 109.200 109.386 -0.186 RESID 115 (G): H 8.430 8.430 7.101 1.329 RESID 116 (Y): N 115.800 115.800 120.375 -4.575 RESID 116 (Y): H 6.695 6.695 7.338 -0.643 RESID 117 (S): N 116.200 116.200 113.839 2.361 RESID 117 (S): H 8.745 8.745 7.391 1.353 RESID 118 (I): N 126.500 126.500 122.733 3.767 RESID 118 (I): H 7.560 7.560 8.100 -0.540 RESID 121 (M): N 124.000 124.000 118.450 5.550 RESID 121 (M): H 8.885 8.885 8.716 0.169 RESID 122 (H): N 113.700 113.700 120.862 -7.162 RESID 122 (H): H 7.855 7.855 8.589 -0.734 RESID 123 (R): N 117.500 117.500 119.526 -2.026 RESID 123 (R): H 7.320 7.320 7.923 -0.603 RESID 124 (L): N 119.300 119.300 120.670 -1.370 RESID 124 (L): H 7.120 7.120 7.375 -0.255 RESID 125 (T): N 116.000 116.000 109.358 6.642 RESID 125 (T): H 9.485 9.485 7.515 1.970 RESID 126 (D): N 121.700 121.700 122.938 -1.238 RESID 126 (D): H 8.750 8.750 7.517 1.233 RESID 127 (A): N 123.300 123.300 118.535 4.765 RESID 127 (A): H 8.105 8.105 7.580 0.525 RESID 128 (D): N 118.700 118.700 118.025 0.675 RESID 128 (D): H 7.675 7.675 7.759 -0.084 RESID 129 (K): N 120.100 120.100 118.966 1.134 RESID 129 (K): H 7.985 7.985 7.540 0.445 RESID 130 (K): N 121.500 121.500 119.681 1.819 RESID 130 (K): H 7.705 7.705 7.450 0.255 RESID 131 (W): N 122.200 122.200 119.153 3.047 RESID 131 (W): H 8.905 8.905 7.437 1.468 RESID 132 (S): N 111.800 111.800 113.373 -1.573 RESID 132 (S): H 7.880 7.880 7.978 -0.098 RESID 133 (V): N 110.900 110.900 114.823 -3.923 RESID 133 (V): H 6.685 6.685 7.406 -0.721 RESID 134 (S): N 112.900 112.900 119.682 -6.782 RESID 134 (S): H 7.495 7.495 8.039 -0.544 RESID 135 (A): N 125.800 125.800 122.908 2.892 RESID 135 (A): H 7.735 7.735 7.857 -0.122 RESID 136 (Q): N 118.500 118.500 121.906 -3.406 RESID 136 (Q): H 8.825 8.825 8.849 -0.024 RESID 137 (W): N 120.200 120.200 118.935 1.265 RESID 137 (W): H 8.385 8.385 8.274 0.111 RESID 138 (G): N 107.300 107.300 108.948 -1.648 RESID 138 (G): H 8.400 8.400 7.631 0.769 RESID 139 (G): N 101.600 101.600 105.861 -4.261 RESID 139 (G): H 8.400 8.400 8.817 -0.417 RESID 140 (T): N 107.900 107.900 112.259 -4.359 RESID 140 (T): H 8.495 8.495 8.193 0.302 RESID 141 (S): N 120.200 120.200 113.967 6.233 RESID 141 (S): H 9.350 9.350 7.942 1.408 RESID 142 (G): N 105.800 105.800 109.903 -4.103 RESID 142 (G): H 7.880 7.880 8.142 -0.262 RESID 143 (Q): N 123.100 123.100 117.645 5.455 RESID 143 (Q): H 7.350 7.350 7.821 -0.471 RESID 145 (L): N 118.500 118.500 114.789 3.711 RESID 145 (L): H 8.130 8.130 7.655 0.475 RESID 146 (V): N 116.600 116.600 113.102 3.498 RESID 146 (V): H 6.550 6.550 7.602 -1.052 RESID 147 (T): N 117.400 117.400 109.610 7.790 RESID 147 (T): H 8.355 8.355 7.422 0.933 RESID 148 (G): N 113.700 113.700 108.343 5.357 RESID 148 (G): H 8.970 8.970 7.533 1.437 RESID 149 (I): N 121.700 121.700 125.876 -4.176 RESID 149 (I): H 7.865 7.865 7.547 0.318 RESID 150 (V): N 125.800 125.800 121.488 4.312 RESID 150 (V): H 8.120 8.120 8.057 0.063 RESID 151 (F): N 118.300 118.300 120.783 -2.483 RESID 151 (F): H 7.965 7.965 8.405 -0.440 RESID 152 (E): N 118.100 118.100 118.126 -0.026 RESID 152 (E): H 9.530 9.530 7.838 1.692 RESID 158 (V): N 126.000 126.000 117.644 8.356 RESID 158 (V): H 8.200 8.200 8.037 0.163 RESID 159 (G): N 113.000 113.000 110.527 2.473 RESID 159 (G): H 8.440 8.440 8.538 -0.098 RESID 160 (E): N 120.700 120.700 119.156 1.544 RESID 160 (E): H 8.270 8.270 7.929 0.341 RESID 162 (V): N 120.000 120.000 119.691 0.309 RESID 162 (V): H 7.960 7.960 8.048 -0.088 N HA C CA CB H RESID 19 (Y): -10.590 ----- ----- ----- ----- -0.659 RESID 20 (D): 0.767 ----- ----- ----- ----- 1.525 RESID 22 (T): -5.377 ----- ----- ----- ----- 0.606 RESID 23 (L): -2.096 ----- ----- ----- ----- -1.973 RESID 26 (D): 10.473 ----- ----- ----- ----- 0.932 RESID 27 (H): -2.287 ----- ----- ----- ----- -0.305 RESID 28 (I): -5.465 ----- ----- ----- ----- 1.094 RESID 29 (K): -1.997 ----- ----- ----- ----- 0.315 RESID 30 (V): 5.077 ----- ----- ----- ----- 0.876 RESID 31 (Y): 10.490 ----- ----- ----- ----- 1.285 RESID 32 (S): -1.247 ----- ----- ----- ----- -0.677 RESID 33 (R): -2.610 ----- ----- ----- ----- 0.981 RESID 34 (T): 3.567 ----- ----- ----- ----- 1.473 RESID 35 (L): 4.363 ----- ----- ----- ----- 0.688 RESID 36 (F): -4.017 ----- ----- ----- ----- 0.036 RESID 37 (I): 2.504 ----- ----- ----- ----- 0.287 RESID 38 (G): 2.548 ----- ----- ----- ----- 0.714 RESID 39 (G): 0.186 ----- ----- ----- ----- 0.198 RESID 40 (V): 2.956 ----- ----- ----- ----- -0.033 RESID 42 (L): 1.039 ----- ----- ----- ----- 0.772 RESID 43 (N): -10.520 ----- ----- ----- ----- -0.765 RESID 44 (M): 4.834 ----- ----- ----- ----- -0.316 RESID 45 (K): 4.227 ----- ----- ----- ----- 1.049 RESID 46 (E): -4.391 ----- ----- ----- ----- 0.992 RESID 47 (W): -3.142 ----- ----- ----- ----- -0.344 RESID 48 (D): -0.525 ----- ----- ----- ----- -1.074 RESID 49 (L): 0.477 ----- ----- ----- ----- -0.014 RESID 50 (A): -2.563 ----- ----- ----- ----- 0.174 RESID 51 (N): 0.353 ----- ----- ----- ----- 0.102 RESID 52 (V): 2.300 ----- ----- ----- ----- 0.511 RESID 53 (L): -3.496 ----- ----- ----- ----- -0.392 RESID 54 (K): 0.637 ----- ----- ----- ----- -0.466 RESID 56 (F): -4.438 ----- ----- ----- ----- 0.283 RESID 57 (A): 0.477 ----- ----- ----- ----- 0.867 RESID 58 (E): -1.117 ----- ----- ----- ----- -0.588 RESID 59 (V): 2.633 ----- ----- ----- ----- 0.012 RESID 60 (Q): 3.699 ----- ----- ----- ----- 0.377 RESID 61 (S): -5.812 ----- ----- ----- ----- -0.293 RESID 62 (V): -3.154 ----- ----- ----- ----- -0.251 RESID 63 (I): 0.497 ----- ----- ----- ----- -0.413 RESID 64 (L): 1.237 ----- ----- ----- ----- 0.401 RESID 69 (K): -0.848 ----- ----- ----- ----- -0.589 RESID 70 (H): -3.134 ----- ----- ----- ----- 0.121 RESID 71 (A): -2.180 ----- ----- ----- ----- 0.135 RESID 72 (F): -0.937 ----- ----- ----- ----- -0.347 RESID 73 (V): 10.586 ----- ----- ----- ----- 0.197 RESID 74 (K): 7.123 ----- ----- ----- ----- 0.035 RESID 75 (V): -1.467 ----- ----- ----- ----- -0.032 RESID 76 (Y): -9.214 ----- ----- ----- ----- -2.076 RESID 77 (S): -7.138 ----- ----- ----- ----- -0.383 RESID 78 (R): 0.131 ----- ----- ----- ----- 0.279 RESID 79 (H): 2.630 ----- ----- ----- ----- 1.330 RESID 80 (E): -1.569 ----- ----- ----- ----- -0.039 RESID 81 (A): 1.011 ----- ----- ----- ----- 0.171 RESID 82 (E): -1.322 ----- ----- ----- ----- 0.531 RESID 83 (N): 1.087 ----- ----- ----- ----- 0.024 RESID 84 (V): -2.985 ----- ----- ----- ----- 0.440 RESID 85 (L): 1.756 ----- ----- ----- ----- 0.080 RESID 86 (Q): -2.780 ----- ----- ----- ----- 0.415 RESID 87 (N): -5.297 ----- ----- ----- ----- 0.067 RESID 88 (F): 3.045 ----- ----- ----- ----- 0.661 RESID 89 (N): 10.816 ----- ----- ----- ----- 0.768 RESID 90 (K): 1.216 ----- ----- ----- ----- 0.105 RESID 91 (D): -3.059 ----- ----- ----- ----- 0.333 RESID 92 (G): 0.920 ----- ----- ----- ----- -1.161 RESID 93 (A): 0.867 ----- ----- ----- ----- -0.202 RESID 94 (L): -6.077 ----- ----- ----- ----- 0.620 RESID 96 (L): -4.809 ----- ----- ----- ----- -1.664 RESID 97 (R): -0.950 ----- ----- ----- ----- -0.499 RESID 98 (T): 2.512 ----- ----- ----- ----- 0.849 RESID 99 (R): -1.046 ----- ----- ----- ----- 0.535 RESID 100 (W): -2.711 ----- ----- ----- ----- -0.018 RESID 101 (G): -1.874 ----- ----- ----- ----- 0.454 RESID 102 (V): -2.397 ----- ----- ----- ----- 0.448 RESID 103 (G): 0.211 ----- ----- ----- ----- 1.126 RESID 104 (F): -3.781 ----- ----- ----- ----- -1.219 RESID 105 (G): 3.169 ----- ----- ----- ----- 0.462 RESID 109 (C): -7.594 ----- ----- ----- ----- -2.011 RESID 110 (C): -1.857 ----- ----- ----- ----- -1.786 RESID 111 (D): 9.379 ----- ----- ----- ----- 0.387 RESID 112 (Y): -0.279 ----- ----- ----- ----- -0.422 RESID 113 (Q): -1.030 ----- ----- ----- ----- -0.241 RESID 114 (H): 4.124 ----- ----- ----- ----- -0.291 RESID 115 (G): -0.186 ----- ----- ----- ----- 1.329 RESID 116 (Y): -4.575 ----- ----- ----- ----- -0.643 RESID 117 (S): 2.361 ----- ----- ----- ----- 1.353 RESID 118 (I): 3.767 ----- ----- ----- ----- -0.540 RESID 121 (M): 5.550 ----- ----- ----- ----- 0.169 RESID 122 (H): -7.162 ----- ----- ----- ----- -0.734 RESID 123 (R): -2.026 ----- ----- ----- ----- -0.603 RESID 124 (L): -1.370 ----- ----- ----- ----- -0.255 RESID 125 (T): 6.642 ----- ----- ----- ----- 1.970 RESID 126 (D): -1.238 ----- ----- ----- ----- 1.233 RESID 127 (A): 4.765 ----- ----- ----- ----- 0.525 RESID 128 (D): 0.675 ----- ----- ----- ----- -0.084 RESID 129 (K): 1.134 ----- ----- ----- ----- 0.445 RESID 130 (K): 1.819 ----- ----- ----- ----- 0.255 RESID 131 (W): 3.047 ----- ----- ----- ----- 1.468 RESID 132 (S): -1.573 ----- ----- ----- ----- -0.098 RESID 133 (V): -3.923 ----- ----- ----- ----- -0.721 RESID 134 (S): -6.782 ----- ----- ----- ----- -0.544 RESID 135 (A): 2.892 ----- ----- ----- ----- -0.122 RESID 136 (Q): -3.406 ----- ----- ----- ----- -0.024 RESID 137 (W): 1.265 ----- ----- ----- ----- 0.111 RESID 138 (G): -1.648 ----- ----- ----- ----- 0.769 RESID 139 (G): -4.261 ----- ----- ----- ----- -0.417 RESID 140 (T): -4.359 ----- ----- ----- ----- 0.302 RESID 141 (S): 6.233 ----- ----- ----- ----- 1.408 RESID 142 (G): -4.103 ----- ----- ----- ----- -0.262 RESID 143 (Q): 5.455 ----- ----- ----- ----- -0.471 RESID 145 (L): 3.711 ----- ----- ----- ----- 0.475 RESID 146 (V): 3.498 ----- ----- ----- ----- -1.052 RESID 147 (T): 7.790 ----- ----- ----- ----- 0.933 RESID 148 (G): 5.357 ----- ----- ----- ----- 1.437 RESID 149 (I): -4.176 ----- ----- ----- ----- 0.318 RESID 150 (V): 4.312 ----- ----- ----- ----- 0.063 RESID 151 (F): -2.483 ----- ----- ----- ----- -0.440 RESID 152 (E): -0.026 ----- ----- ----- ----- 1.692 RESID 158 (V): 8.356 ----- ----- ----- ----- 0.163 RESID 159 (G): 2.473 ----- ----- ----- ----- -0.098 RESID 160 (E): 1.544 ----- ----- ----- ----- 0.341 RESID 162 (V): 0.309 ----- ----- ----- ----- -0.088 DATA CS_STAT_INFO N RMS: 4.283 ppm Count: 123 Average Difference: -0.048 +/- 4.301 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 123 Average Difference: -0.131 +/- 0.773 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 111.442 10.758 RESID 18 (S): H 8.786 8.786 7.482 1.304 RESID 19 (Y): N 115.700 115.700 125.301 -9.601 RESID 19 (Y): H 8.135 8.135 8.906 -0.771 RESID 20 (D): N 126.400 126.400 116.132 10.268 RESID 20 (D): H 9.595 9.595 8.010 1.585 RESID 22 (T): N 113.200 113.200 116.036 -2.836 RESID 22 (T): H 8.875 8.875 8.452 0.423 RESID 23 (L): N 122.800 122.800 122.376 0.424 RESID 23 (L): H 6.765 6.765 8.000 -1.235 RESID 26 (D): N 123.500 123.500 118.723 4.777 RESID 26 (D): H 9.395 9.395 8.026 1.369 RESID 27 (H): N 116.900 116.900 123.546 -6.646 RESID 27 (H): H 7.965 7.965 8.206 -0.241 RESID 28 (I): N 113.200 113.200 121.222 -8.022 RESID 28 (I): H 8.115 8.115 8.575 -0.460 RESID 29 (K): N 123.200 123.200 125.270 -2.070 RESID 29 (K): H 8.610 8.610 8.812 -0.202 RESID 30 (V): N 122.300 122.300 112.834 9.466 RESID 30 (V): H 8.130 8.130 7.516 0.614 RESID 31 (Y): N 124.000 124.000 122.180 1.820 RESID 31 (Y): H 8.520 8.520 7.568 0.952 RESID 32 (S): N 117.600 117.600 121.750 -4.150 RESID 32 (S): H 7.295 7.295 8.260 -0.965 RESID 33 (R): N 125.000 125.000 127.086 -2.086 RESID 33 (R): H 9.485 9.485 8.518 0.967 RESID 34 (T): N 119.400 119.400 112.743 6.657 RESID 34 (T): H 9.235 9.235 8.497 0.738 RESID 35 (L): N 126.200 126.200 124.455 1.745 RESID 35 (L): H 9.510 9.510 7.872 1.638 RESID 36 (F): N 124.000 124.000 128.211 -4.211 RESID 36 (F): H 8.820 8.820 9.266 -0.446 RESID 37 (I): N 127.200 127.200 125.737 1.463 RESID 37 (I): H 8.260 8.260 7.944 0.316 RESID 38 (G): N 112.400 112.400 109.831 2.569 RESID 38 (G): H 8.670 8.670 8.797 -0.127 RESID 39 (G): N 108.300 108.300 107.952 0.348 RESID 39 (G): H 8.360 8.360 8.730 -0.370 RESID 40 (V): N 121.200 121.200 117.366 3.834 RESID 40 (V): H 7.380 7.380 7.800 -0.420 RESID 42 (L): N 120.800 120.800 117.490 3.310 RESID 42 (L): H 8.225 8.225 7.426 0.799 RESID 43 (N): N 112.300 112.300 120.344 -8.044 RESID 43 (N): H 7.980 7.980 8.743 -0.763 RESID 44 (M): N 122.000 122.000 116.529 5.471 RESID 44 (M): H 7.470 7.470 7.856 -0.386 RESID 45 (K): N 124.100 124.100 119.970 4.130 RESID 45 (K): H 8.945 8.945 7.790 1.155 RESID 46 (E): N 122.400 122.400 125.494 -3.094 RESID 46 (E): H 9.985 9.985 8.813 1.172 RESID 47 (W): N 115.200 115.200 117.942 -2.742 RESID 47 (W): H 7.840 7.840 7.810 0.030 RESID 48 (D): N 118.900 118.900 118.699 0.201 RESID 48 (D): H 6.700 6.700 7.635 -0.935 RESID 49 (L): N 120.300 120.300 121.271 -0.971 RESID 49 (L): H 7.555 7.555 7.521 0.034 RESID 50 (A): N 118.800 118.800 120.345 -1.545 RESID 50 (A): H 7.705 7.705 7.557 0.148 RESID 51 (N): N 115.900 115.900 115.519 0.381 RESID 51 (N): H 7.805 7.805 8.055 -0.250 RESID 52 (V): N 116.000 116.000 113.873 2.127 RESID 52 (V): H 7.855 7.855 7.232 0.623 RESID 53 (L): N 116.700 116.700 118.678 -1.978 RESID 53 (L): H 6.925 6.925 7.473 -0.548 RESID 54 (K): N 122.400 122.400 120.959 1.441 RESID 54 (K): H 7.120 7.120 7.561 -0.441 RESID 56 (F): N 113.000 113.000 115.110 -2.110 RESID 56 (F): H 8.285 8.285 8.262 0.023 RESID 57 (A): N 119.300 119.300 119.602 -0.302 RESID 57 (A): H 8.155 8.155 7.420 0.735 RESID 58 (E): N 119.300 119.300 120.704 -1.404 RESID 58 (E): H 8.130 8.130 8.648 -0.518 RESID 59 (V): N 124.200 124.200 121.706 2.494 RESID 59 (V): H 7.800 7.800 8.326 -0.526 RESID 60 (Q): N 130.300 130.300 126.404 3.896 RESID 60 (Q): H 8.720 8.720 8.644 0.076 RESID 61 (S): N 111.000 111.000 117.064 -6.064 RESID 61 (S): H 7.560 7.560 7.738 -0.178 RESID 62 (V): N 121.900 121.900 125.661 -3.761 RESID 62 (V): H 8.310 8.310 8.553 -0.243 RESID 63 (I): N 127.700 127.700 124.324 3.376 RESID 63 (I): H 8.735 8.735 8.905 -0.170 RESID 64 (L): N 130.400 130.400 126.242 4.158 RESID 64 (L): H 9.160 9.160 8.445 0.715 RESID 69 (K): N 116.400 116.400 117.310 -0.910 RESID 69 (K): H 7.665 7.665 8.265 -0.600 RESID 70 (H): N 113.800 113.800 118.509 -4.709 RESID 70 (H): H 7.510 7.510 7.421 0.089 RESID 71 (A): N 120.500 120.500 128.434 -7.934 RESID 71 (A): H 8.745 8.745 7.917 0.828 RESID 72 (F): N 118.100 118.100 122.229 -4.129 RESID 72 (F): H 8.685 8.685 8.685 0.000 RESID 73 (V): N 125.900 125.900 117.753 8.147 RESID 73 (V): H 9.425 9.425 8.342 1.083 RESID 74 (K): N 129.700 129.700 121.753 7.947 RESID 74 (K): H 8.725 8.725 8.461 0.264 RESID 75 (V): N 118.800 118.800 122.522 -3.722 RESID 75 (V): H 8.385 8.385 8.387 -0.002 RESID 76 (Y): N 114.800 114.800 123.914 -9.114 RESID 76 (Y): H 6.995 6.995 8.097 -1.102 RESID 77 (S): N 107.200 107.200 112.417 -5.217 RESID 77 (S): H 7.150 7.150 7.690 -0.540 RESID 78 (R): N 124.900 124.900 124.500 0.400 RESID 78 (R): H 9.225 9.225 8.948 0.277 RESID 79 (H): N 119.900 119.900 118.256 1.644 RESID 79 (H): H 9.105 9.105 7.782 1.323 RESID 80 (E): N 118.200 118.200 119.887 -1.687 RESID 80 (E): H 7.690 7.690 7.705 -0.015 RESID 81 (A): N 123.500 123.500 122.519 0.981 RESID 81 (A): H 7.695 7.695 7.483 0.212 RESID 82 (E): N 116.400 116.400 118.026 -1.626 RESID 82 (E): H 8.450 8.450 7.827 0.623 RESID 83 (N): N 118.500 118.500 117.280 1.220 RESID 83 (N): H 7.835 7.835 7.662 0.173 RESID 84 (V): N 118.300 118.300 120.787 -2.487 RESID 84 (V): H 7.785 7.785 7.489 0.296 RESID 85 (L): N 119.400 119.400 118.444 0.956 RESID 85 (L): H 7.590 7.590 8.347 -0.757 RESID 86 (Q): N 113.600 113.600 118.243 -4.643 RESID 86 (Q): H 7.985 7.985 7.721 0.264 RESID 87 (N): N 112.000 112.000 119.261 -7.261 RESID 87 (N): H 7.545 7.545 7.521 0.024 RESID 88 (F): N 121.900 121.900 115.428 6.472 RESID 88 (F): H 8.265 8.265 7.744 0.521 RESID 89 (N): N 126.900 126.900 116.057 10.843 RESID 89 (N): H 8.515 8.515 7.848 0.667 RESID 90 (K): N 119.900 119.900 118.891 1.009 RESID 90 (K): H 7.655 7.655 7.840 -0.185 RESID 91 (D): N 115.600 115.600 119.891 -4.291 RESID 91 (D): H 8.050 8.050 7.804 0.246 RESID 92 (G): N 108.400 108.400 107.382 1.018 RESID 92 (G): H 7.425 7.425 8.788 -1.363 RESID 93 (A): N 122.000 122.000 121.155 0.845 RESID 93 (A): H 7.545 7.545 8.044 -0.499 RESID 94 (L): N 115.600 115.600 121.226 -5.626 RESID 94 (L): H 8.455 8.455 7.837 0.618 RESID 96 (L): N 115.700 115.700 121.243 -5.543 RESID 96 (L): H 5.775 5.775 7.588 -1.813 RESID 97 (R): N 123.300 123.300 124.538 -1.238 RESID 97 (R): H 8.290 8.290 8.202 0.088 RESID 98 (T): N 120.000 120.000 116.526 3.474 RESID 98 (T): H 8.280 8.280 8.435 -0.155 RESID 99 (R): N 122.300 122.300 127.643 -5.343 RESID 99 (R): H 9.005 9.005 9.155 -0.150 RESID 100 (W): N 120.100 120.100 124.755 -4.655 RESID 100 (W): H 8.325 8.325 8.660 -0.335 RESID 101 (G): N 107.300 107.300 107.538 -0.238 RESID 101 (G): H 8.940 8.940 8.753 0.187 RESID 102 (V): N 119.800 119.800 119.816 -0.016 RESID 102 (V): H 8.130 8.130 8.322 -0.192 RESID 103 (G): N 117.200 117.200 115.604 1.596 RESID 103 (G): H 9.440 9.440 8.632 0.808 RESID 104 (F): N 120.600 120.600 121.997 -1.397 RESID 104 (F): H 7.280 7.280 7.728 -0.448 RESID 105 (G): N 117.100 117.100 109.793 7.307 RESID 105 (G): H 8.565 8.565 8.589 -0.024 RESID 109 (C): N 115.300 115.300 124.295 -8.995 RESID 109 (C): H 6.915 6.915 8.742 -1.827 RESID 110 (C): N 119.000 119.000 121.236 -2.236 RESID 110 (C): H 7.130 7.130 8.229 -1.099 RESID 111 (D): N 128.800 128.800 123.900 4.900 RESID 111 (D): H 8.245 8.245 8.656 -0.411 RESID 112 (Y): N 124.400 124.400 120.804 3.596 RESID 112 (Y): H 8.425 8.425 8.646 -0.221 RESID 113 (Q): N 117.900 117.900 118.119 -0.219 RESID 113 (Q): H 8.065 8.065 8.229 -0.164 RESID 114 (H): N 114.200 114.200 116.595 -2.395 RESID 114 (H): H 6.925 6.925 8.037 -1.112 RESID 115 (G): N 109.200 109.200 107.459 1.741 RESID 115 (G): H 8.430 8.430 7.758 0.672 RESID 116 (Y): N 115.800 115.800 124.603 -8.803 RESID 116 (Y): H 6.695 6.695 7.952 -1.257 RESID 117 (S): N 116.200 116.200 115.942 0.258 RESID 117 (S): H 8.745 8.745 7.900 0.845 RESID 118 (I): N 126.500 126.500 121.234 5.266 RESID 118 (I): H 7.560 7.560 8.357 -0.797 RESID 121 (M): N 124.000 124.000 115.469 8.531 RESID 121 (M): H 8.885 8.885 8.094 0.791 RESID 122 (H): N 113.700 113.700 117.484 -3.784 RESID 122 (H): H 7.855 7.855 7.711 0.144 RESID 123 (R): N 117.500 117.500 120.617 -3.117 RESID 123 (R): H 7.320 7.320 7.443 -0.123 RESID 124 (L): N 119.300 119.300 119.259 0.041 RESID 124 (L): H 7.120 7.120 7.295 -0.175 RESID 125 (T): N 116.000 116.000 113.738 2.262 RESID 125 (T): H 9.485 9.485 7.982 1.503 RESID 126 (D): N 121.700 121.700 122.451 -0.751 RESID 126 (D): H 8.750 8.750 7.674 1.076 RESID 127 (A): N 123.300 123.300 119.424 3.876 RESID 127 (A): H 8.105 8.105 7.421 0.684 RESID 128 (D): N 118.700 118.700 117.637 1.063 RESID 128 (D): H 7.675 7.675 7.773 -0.098 RESID 129 (K): N 120.100 120.100 119.987 0.113 RESID 129 (K): H 7.985 7.985 7.535 0.450 RESID 130 (K): N 121.500 121.500 118.780 2.720 RESID 130 (K): H 7.705 7.705 7.446 0.259 RESID 131 (W): N 122.200 122.200 119.444 2.756 RESID 131 (W): H 8.905 8.905 7.367 1.538 RESID 132 (S): N 111.800 111.800 112.546 -0.746 RESID 132 (S): H 7.880 7.880 7.792 0.088 RESID 133 (V): N 110.900 110.900 119.745 -8.845 RESID 133 (V): H 6.685 6.685 7.295 -0.610 RESID 134 (S): N 112.900 112.900 117.202 -4.302 RESID 134 (S): H 7.495 7.495 7.625 -0.130 RESID 135 (A): N 125.800 125.800 122.233 3.567 RESID 135 (A): H 7.735 7.735 7.984 -0.249 RESID 136 (Q): N 118.500 118.500 118.169 0.331 RESID 136 (Q): H 8.825 8.825 7.744 1.081 RESID 137 (W): N 120.200 120.200 124.649 -4.449 RESID 137 (W): H 8.385 8.385 8.565 -0.180 RESID 138 (G): N 107.300 107.300 111.914 -4.614 RESID 138 (G): H 8.400 8.400 8.897 -0.497 RESID 139 (G): N 101.600 101.600 109.251 -7.651 RESID 139 (G): H 8.400 8.400 7.459 0.941 RESID 140 (T): N 107.900 107.900 114.876 -6.976 RESID 140 (T): H 8.495 8.495 8.270 0.225 RESID 141 (S): N 120.200 120.200 116.172 4.028 RESID 141 (S): H 9.350 9.350 8.613 0.737 RESID 142 (G): N 105.800 105.800 107.423 -1.623 RESID 142 (G): H 7.880 7.880 8.466 -0.586 RESID 143 (Q): N 123.100 123.100 117.610 5.490 RESID 143 (Q): H 7.350 7.350 7.535 -0.185 RESID 145 (L): N 118.500 118.500 113.971 4.529 RESID 145 (L): H 8.130 8.130 7.686 0.444 RESID 146 (V): N 116.600 116.600 113.769 2.831 RESID 146 (V): H 6.550 6.550 7.663 -1.113 RESID 147 (T): N 117.400 117.400 116.031 1.369 RESID 147 (T): H 8.355 8.355 7.275 1.080 RESID 148 (G): N 113.700 113.700 108.481 5.219 RESID 148 (G): H 8.970 8.970 7.433 1.537 RESID 149 (I): N 121.700 121.700 121.619 0.081 RESID 149 (I): H 7.865 7.865 7.509 0.356 RESID 150 (V): N 125.800 125.800 112.783 13.017 RESID 150 (V): H 8.120 8.120 7.565 0.555 RESID 151 (F): N 118.300 118.300 120.293 -1.993 RESID 151 (F): H 7.965 7.965 7.857 0.108 RESID 152 (E): N 118.100 118.100 123.249 -5.149 RESID 152 (E): H 9.530 9.530 7.511 2.019 RESID 158 (V): N 126.000 126.000 124.903 1.097 RESID 158 (V): H 8.200 8.200 8.123 0.077 RESID 159 (G): N 113.000 113.000 110.733 2.267 RESID 159 (G): H 8.440 8.440 8.078 0.362 RESID 160 (E): N 120.700 120.700 120.340 0.360 RESID 160 (E): H 8.270 8.270 8.432 -0.162 RESID 162 (V): N 120.000 120.000 119.640 0.360 RESID 162 (V): H 7.960 7.960 8.246 -0.286 N HA C CA CB H RESID 19 (Y): -9.601 ----- ----- ----- ----- -0.771 RESID 20 (D): 10.268 ----- ----- ----- ----- 1.585 RESID 22 (T): -2.836 ----- ----- ----- ----- 0.423 RESID 23 (L): 0.424 ----- ----- ----- ----- -1.235 RESID 26 (D): 4.777 ----- ----- ----- ----- 1.369 RESID 27 (H): -6.646 ----- ----- ----- ----- -0.241 RESID 28 (I): -8.022 ----- ----- ----- ----- -0.460 RESID 29 (K): -2.070 ----- ----- ----- ----- -0.202 RESID 30 (V): 9.466 ----- ----- ----- ----- 0.614 RESID 31 (Y): 1.820 ----- ----- ----- ----- 0.952 RESID 32 (S): -4.150 ----- ----- ----- ----- -0.965 RESID 33 (R): -2.086 ----- ----- ----- ----- 0.967 RESID 34 (T): 6.657 ----- ----- ----- ----- 0.738 RESID 35 (L): 1.745 ----- ----- ----- ----- 1.638 RESID 36 (F): -4.211 ----- ----- ----- ----- -0.446 RESID 37 (I): 1.463 ----- ----- ----- ----- 0.316 RESID 38 (G): 2.569 ----- ----- ----- ----- -0.127 RESID 39 (G): 0.348 ----- ----- ----- ----- -0.370 RESID 40 (V): 3.834 ----- ----- ----- ----- -0.420 RESID 42 (L): 3.310 ----- ----- ----- ----- 0.799 RESID 43 (N): -8.044 ----- ----- ----- ----- -0.763 RESID 44 (M): 5.471 ----- ----- ----- ----- -0.386 RESID 45 (K): 4.130 ----- ----- ----- ----- 1.155 RESID 46 (E): -3.094 ----- ----- ----- ----- 1.172 RESID 47 (W): -2.742 ----- ----- ----- ----- 0.030 RESID 48 (D): 0.201 ----- ----- ----- ----- -0.935 RESID 49 (L): -0.971 ----- ----- ----- ----- 0.034 RESID 50 (A): -1.545 ----- ----- ----- ----- 0.148 RESID 51 (N): 0.381 ----- ----- ----- ----- -0.250 RESID 52 (V): 2.127 ----- ----- ----- ----- 0.623 RESID 53 (L): -1.978 ----- ----- ----- ----- -0.548 RESID 54 (K): 1.441 ----- ----- ----- ----- -0.441 RESID 56 (F): -2.110 ----- ----- ----- ----- 0.023 RESID 57 (A): -0.302 ----- ----- ----- ----- 0.735 RESID 58 (E): -1.404 ----- ----- ----- ----- -0.518 RESID 59 (V): 2.494 ----- ----- ----- ----- -0.526 RESID 60 (Q): 3.896 ----- ----- ----- ----- 0.076 RESID 61 (S): -6.064 ----- ----- ----- ----- -0.178 RESID 62 (V): -3.761 ----- ----- ----- ----- -0.243 RESID 63 (I): 3.376 ----- ----- ----- ----- -0.170 RESID 64 (L): 4.158 ----- ----- ----- ----- 0.715 RESID 69 (K): -0.910 ----- ----- ----- ----- -0.600 RESID 70 (H): -4.709 ----- ----- ----- ----- 0.089 RESID 71 (A): -7.934 ----- ----- ----- ----- 0.828 RESID 72 (F): -4.129 ----- ----- ----- ----- 0.000 RESID 73 (V): 8.147 ----- ----- ----- ----- 1.083 RESID 74 (K): 7.947 ----- ----- ----- ----- 0.264 RESID 75 (V): -3.722 ----- ----- ----- ----- -0.002 RESID 76 (Y): -9.114 ----- ----- ----- ----- -1.102 RESID 77 (S): -5.217 ----- ----- ----- ----- -0.540 RESID 78 (R): 0.400 ----- ----- ----- ----- 0.277 RESID 79 (H): 1.644 ----- ----- ----- ----- 1.323 RESID 80 (E): -1.687 ----- ----- ----- ----- -0.015 RESID 81 (A): 0.981 ----- ----- ----- ----- 0.212 RESID 82 (E): -1.626 ----- ----- ----- ----- 0.623 RESID 83 (N): 1.220 ----- ----- ----- ----- 0.173 RESID 84 (V): -2.487 ----- ----- ----- ----- 0.296 RESID 85 (L): 0.956 ----- ----- ----- ----- -0.757 RESID 86 (Q): -4.643 ----- ----- ----- ----- 0.264 RESID 87 (N): -7.261 ----- ----- ----- ----- 0.024 RESID 88 (F): 6.472 ----- ----- ----- ----- 0.521 RESID 89 (N): 10.843 ----- ----- ----- ----- 0.667 RESID 90 (K): 1.009 ----- ----- ----- ----- -0.185 RESID 91 (D): -4.291 ----- ----- ----- ----- 0.246 RESID 92 (G): 1.018 ----- ----- ----- ----- -1.363 RESID 93 (A): 0.845 ----- ----- ----- ----- -0.499 RESID 94 (L): -5.626 ----- ----- ----- ----- 0.618 RESID 96 (L): -5.543 ----- ----- ----- ----- -1.813 RESID 97 (R): -1.238 ----- ----- ----- ----- 0.088 RESID 98 (T): 3.474 ----- ----- ----- ----- -0.155 RESID 99 (R): -5.343 ----- ----- ----- ----- -0.150 RESID 100 (W): -4.655 ----- ----- ----- ----- -0.335 RESID 101 (G): -0.238 ----- ----- ----- ----- 0.187 RESID 102 (V): -0.016 ----- ----- ----- ----- -0.192 RESID 103 (G): 1.596 ----- ----- ----- ----- 0.808 RESID 104 (F): -1.397 ----- ----- ----- ----- -0.448 RESID 105 (G): 7.307 ----- ----- ----- ----- -0.024 RESID 109 (C): -8.995 ----- ----- ----- ----- -1.827 RESID 110 (C): -2.236 ----- ----- ----- ----- -1.099 RESID 111 (D): 4.900 ----- ----- ----- ----- -0.411 RESID 112 (Y): 3.596 ----- ----- ----- ----- -0.221 RESID 113 (Q): -0.219 ----- ----- ----- ----- -0.164 RESID 114 (H): -2.395 ----- ----- ----- ----- -1.112 RESID 115 (G): 1.741 ----- ----- ----- ----- 0.672 RESID 116 (Y): -8.803 ----- ----- ----- ----- -1.257 RESID 117 (S): 0.258 ----- ----- ----- ----- 0.845 RESID 118 (I): 5.266 ----- ----- ----- ----- -0.797 RESID 121 (M): 8.531 ----- ----- ----- ----- 0.791 RESID 122 (H): -3.784 ----- ----- ----- ----- 0.144 RESID 123 (R): -3.117 ----- ----- ----- ----- -0.123 RESID 124 (L): 0.041 ----- ----- ----- ----- -0.175 RESID 125 (T): 2.262 ----- ----- ----- ----- 1.503 RESID 126 (D): -0.751 ----- ----- ----- ----- 1.076 RESID 127 (A): 3.876 ----- ----- ----- ----- 0.684 RESID 128 (D): 1.063 ----- ----- ----- ----- -0.098 RESID 129 (K): 0.113 ----- ----- ----- ----- 0.450 RESID 130 (K): 2.720 ----- ----- ----- ----- 0.259 RESID 131 (W): 2.756 ----- ----- ----- ----- 1.538 RESID 132 (S): -0.746 ----- ----- ----- ----- 0.088 RESID 133 (V): -8.845 ----- ----- ----- ----- -0.610 RESID 134 (S): -4.302 ----- ----- ----- ----- -0.130 RESID 135 (A): 3.567 ----- ----- ----- ----- -0.249 RESID 136 (Q): 0.331 ----- ----- ----- ----- 1.081 RESID 137 (W): -4.449 ----- ----- ----- ----- -0.180 RESID 138 (G): -4.614 ----- ----- ----- ----- -0.497 RESID 139 (G): -7.651 ----- ----- ----- ----- 0.941 RESID 140 (T): -6.976 ----- ----- ----- ----- 0.225 RESID 141 (S): 4.028 ----- ----- ----- ----- 0.737 RESID 142 (G): -1.623 ----- ----- ----- ----- -0.586 RESID 143 (Q): 5.490 ----- ----- ----- ----- -0.185 RESID 145 (L): 4.529 ----- ----- ----- ----- 0.444 RESID 146 (V): 2.831 ----- ----- ----- ----- -1.113 RESID 147 (T): 1.369 ----- ----- ----- ----- 1.080 RESID 148 (G): 5.219 ----- ----- ----- ----- 1.537 RESID 149 (I): 0.081 ----- ----- ----- ----- 0.356 RESID 150 (V): 13.017 ----- ----- ----- ----- 0.555 RESID 151 (F): -1.993 ----- ----- ----- ----- 0.108 RESID 152 (E): -5.149 ----- ----- ----- ----- 2.019 RESID 158 (V): 1.097 ----- ----- ----- ----- 0.077 RESID 159 (G): 2.267 ----- ----- ----- ----- 0.362 RESID 160 (E): 0.360 ----- ----- ----- ----- -0.162 RESID 162 (V): 0.360 ----- ----- ----- ----- -0.286 DATA CS_STAT_INFO N RMS: 4.666 ppm Count: 123 Average Difference: 0.077 +/- 4.684 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 123 Average Difference: -0.097 +/- 0.740 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 113.415 8.785 RESID 18 (S): H 8.786 8.786 7.376 1.410 RESID 19 (Y): N 115.700 115.700 123.636 -7.936 RESID 19 (Y): H 8.135 8.135 8.580 -0.445 RESID 20 (D): N 126.400 126.400 120.650 5.750 RESID 20 (D): H 9.595 9.595 7.758 1.837 RESID 22 (T): N 113.200 113.200 117.059 -3.859 RESID 22 (T): H 8.875 8.875 7.956 0.919 RESID 23 (L): N 122.800 122.800 122.697 0.103 RESID 23 (L): H 6.765 6.765 8.081 -1.316 RESID 26 (D): N 123.500 123.500 122.905 0.595 RESID 26 (D): H 9.395 9.395 8.051 1.344 RESID 27 (H): N 116.900 116.900 118.150 -1.250 RESID 27 (H): H 7.965 7.965 8.575 -0.610 RESID 28 (I): N 113.200 113.200 117.235 -4.035 RESID 28 (I): H 8.115 8.115 8.027 0.088 RESID 29 (K): N 123.200 123.200 128.052 -4.852 RESID 29 (K): H 8.610 8.610 8.648 -0.038 RESID 30 (V): N 122.300 122.300 120.246 2.054 RESID 30 (V): H 8.130 8.130 8.055 0.075 RESID 31 (Y): N 124.000 124.000 121.798 2.202 RESID 31 (Y): H 8.520 8.520 7.678 0.842 RESID 32 (S): N 117.600 117.600 116.878 0.722 RESID 32 (S): H 7.295 7.295 8.816 -1.521 RESID 33 (R): N 125.000 125.000 121.423 3.577 RESID 33 (R): H 9.485 9.485 7.951 1.534 RESID 34 (T): N 119.400 119.400 119.864 -0.464 RESID 34 (T): H 9.235 9.235 8.195 1.040 RESID 35 (L): N 126.200 126.200 126.507 -0.307 RESID 35 (L): H 9.510 9.510 8.225 1.285 RESID 36 (F): N 124.000 124.000 125.837 -1.837 RESID 36 (F): H 8.820 8.820 9.068 -0.248 RESID 37 (I): N 127.200 127.200 120.631 6.569 RESID 37 (I): H 8.260 8.260 9.236 -0.976 RESID 38 (G): N 112.400 112.400 109.746 2.654 RESID 38 (G): H 8.670 8.670 8.932 -0.262 RESID 39 (G): N 108.300 108.300 108.999 -0.699 RESID 39 (G): H 8.360 8.360 8.310 0.050 RESID 40 (V): N 121.200 121.200 116.288 4.912 RESID 40 (V): H 7.380 7.380 7.537 -0.157 RESID 42 (L): N 120.800 120.800 120.943 -0.143 RESID 42 (L): H 8.225 8.225 7.566 0.659 RESID 43 (N): N 112.300 112.300 121.776 -9.476 RESID 43 (N): H 7.980 7.980 8.848 -0.868 RESID 44 (M): N 122.000 122.000 113.981 8.019 RESID 44 (M): H 7.470 7.470 7.846 -0.376 RESID 45 (K): N 124.100 124.100 118.979 5.121 RESID 45 (K): H 8.945 8.945 7.870 1.075 RESID 46 (E): N 122.400 122.400 124.508 -2.108 RESID 46 (E): H 9.985 9.985 8.857 1.128 RESID 47 (W): N 115.200 115.200 118.937 -3.737 RESID 47 (W): H 7.840 7.840 7.781 0.059 RESID 48 (D): N 118.900 118.900 119.394 -0.494 RESID 48 (D): H 6.700 6.700 7.678 -0.978 RESID 49 (L): N 120.300 120.300 119.933 0.367 RESID 49 (L): H 7.555 7.555 7.661 -0.106 RESID 50 (A): N 118.800 118.800 121.040 -2.240 RESID 50 (A): H 7.705 7.705 7.585 0.120 RESID 51 (N): N 115.900 115.900 115.959 -0.059 RESID 51 (N): H 7.805 7.805 7.867 -0.062 RESID 52 (V): N 116.000 116.000 114.500 1.500 RESID 52 (V): H 7.855 7.855 7.330 0.525 RESID 53 (L): N 116.700 116.700 118.895 -2.195 RESID 53 (L): H 6.925 6.925 7.421 -0.496 RESID 54 (K): N 122.400 122.400 122.101 0.299 RESID 54 (K): H 7.120 7.120 7.694 -0.574 RESID 56 (F): N 113.000 113.000 112.837 0.163 RESID 56 (F): H 8.285 8.285 7.070 1.215 RESID 57 (A): N 119.300 119.300 120.893 -1.593 RESID 57 (A): H 8.155 8.155 7.162 0.993 RESID 58 (E): N 119.300 119.300 120.266 -0.966 RESID 58 (E): H 8.130 8.130 8.586 -0.456 RESID 59 (V): N 124.200 124.200 121.147 3.053 RESID 59 (V): H 7.800 7.800 8.361 -0.561 RESID 60 (Q): N 130.300 130.300 126.589 3.711 RESID 60 (Q): H 8.720 8.720 8.774 -0.054 RESID 61 (S): N 111.000 111.000 115.500 -4.500 RESID 61 (S): H 7.560 7.560 7.726 -0.166 RESID 62 (V): N 121.900 121.900 125.604 -3.704 RESID 62 (V): H 8.310 8.310 8.498 -0.188 RESID 63 (I): N 127.700 127.700 123.602 4.098 RESID 63 (I): H 8.735 8.735 9.039 -0.304 RESID 64 (L): N 130.400 130.400 126.290 4.110 RESID 64 (L): H 9.160 9.160 8.575 0.585 RESID 69 (K): N 116.400 116.400 116.337 0.063 RESID 69 (K): H 7.665 7.665 8.282 -0.617 RESID 70 (H): N 113.800 113.800 114.501 -0.701 RESID 70 (H): H 7.510 7.510 7.298 0.211 RESID 71 (A): N 120.500 120.500 121.931 -1.431 RESID 71 (A): H 8.745 8.745 8.869 -0.124 RESID 72 (F): N 118.100 118.100 117.831 0.269 RESID 72 (F): H 8.685 8.685 8.869 -0.184 RESID 73 (V): N 125.900 125.900 114.066 11.834 RESID 73 (V): H 9.425 9.425 9.240 0.185 RESID 74 (K): N 129.700 129.700 122.339 7.361 RESID 74 (K): H 8.725 8.725 8.664 0.061 RESID 75 (V): N 118.800 118.800 121.457 -2.657 RESID 75 (V): H 8.385 8.385 8.520 -0.135 RESID 76 (Y): N 114.800 114.800 118.890 -4.090 RESID 76 (Y): H 6.995 6.995 7.805 -0.810 RESID 77 (S): N 107.200 107.200 115.814 -8.614 RESID 77 (S): H 7.150 7.150 7.239 -0.089 RESID 78 (R): N 124.900 124.900 127.589 -2.689 RESID 78 (R): H 9.225 9.225 8.919 0.306 RESID 79 (H): N 119.900 119.900 118.484 1.416 RESID 79 (H): H 9.105 9.105 7.677 1.428 RESID 80 (E): N 118.200 118.200 118.540 -0.340 RESID 80 (E): H 7.690 7.690 7.646 0.044 RESID 81 (A): N 123.500 123.500 122.521 0.979 RESID 81 (A): H 7.695 7.695 7.285 0.410 RESID 82 (E): N 116.400 116.400 117.357 -0.957 RESID 82 (E): H 8.450 8.450 7.607 0.843 RESID 83 (N): N 118.500 118.500 116.623 1.877 RESID 83 (N): H 7.835 7.835 7.409 0.426 RESID 84 (V): N 118.300 118.300 121.196 -2.896 RESID 84 (V): H 7.785 7.785 7.198 0.587 RESID 85 (L): N 119.400 119.400 117.439 1.961 RESID 85 (L): H 7.590 7.590 7.403 0.187 RESID 86 (Q): N 113.600 113.600 119.108 -5.508 RESID 86 (Q): H 7.985 7.985 7.460 0.525 RESID 87 (N): N 112.000 112.000 116.779 -4.779 RESID 87 (N): H 7.545 7.545 7.412 0.133 RESID 88 (F): N 121.900 121.900 116.922 4.978 RESID 88 (F): H 8.265 8.265 8.323 -0.058 RESID 89 (N): N 126.900 126.900 115.395 11.505 RESID 89 (N): H 8.515 8.515 7.750 0.765 RESID 90 (K): N 119.900 119.900 118.943 0.957 RESID 90 (K): H 7.655 7.655 7.609 0.046 RESID 91 (D): N 115.600 115.600 119.403 -3.803 RESID 91 (D): H 8.050 8.050 7.808 0.242 RESID 92 (G): N 108.400 108.400 107.204 1.196 RESID 92 (G): H 7.425 7.425 8.727 -1.302 RESID 93 (A): N 122.000 122.000 120.584 1.416 RESID 93 (A): H 7.545 7.545 8.119 -0.574 RESID 94 (L): N 115.600 115.600 121.203 -5.603 RESID 94 (L): H 8.455 8.455 7.714 0.741 RESID 96 (L): N 115.700 115.700 121.478 -5.778 RESID 96 (L): H 5.775 5.775 7.370 -1.595 RESID 97 (R): N 123.300 123.300 126.909 -3.609 RESID 97 (R): H 8.290 8.290 8.285 0.005 RESID 98 (T): N 120.000 120.000 119.198 0.802 RESID 98 (T): H 8.280 8.280 8.489 -0.209 RESID 99 (R): N 122.300 122.300 123.343 -1.043 RESID 99 (R): H 9.005 9.005 9.081 -0.076 RESID 100 (W): N 120.100 120.100 122.673 -2.573 RESID 100 (W): H 8.325 8.325 8.190 0.135 RESID 101 (G): N 107.300 107.300 109.918 -2.618 RESID 101 (G): H 8.940 8.940 8.338 0.602 RESID 102 (V): N 119.800 119.800 119.713 0.087 RESID 102 (V): H 8.130 8.130 8.037 0.093 RESID 103 (G): N 117.200 117.200 113.983 3.217 RESID 103 (G): H 9.440 9.440 8.134 1.306 RESID 104 (F): N 120.600 120.600 122.585 -1.985 RESID 104 (F): H 7.280 7.280 8.365 -1.085 RESID 105 (G): N 117.100 117.100 111.869 5.231 RESID 105 (G): H 8.565 8.565 8.475 0.090 RESID 109 (C): N 115.300 115.300 122.748 -7.448 RESID 109 (C): H 6.915 6.915 8.256 -1.341 RESID 110 (C): N 119.000 119.000 122.627 -3.627 RESID 110 (C): H 7.130 7.130 7.857 -0.727 RESID 111 (D): N 128.800 128.800 127.599 1.201 RESID 111 (D): H 8.245 8.245 8.370 -0.125 RESID 112 (Y): N 124.400 124.400 123.791 0.609 RESID 112 (Y): H 8.425 8.425 9.106 -0.681 RESID 113 (Q): N 117.900 117.900 118.301 -0.401 RESID 113 (Q): H 8.065 8.065 8.214 -0.149 RESID 114 (H): N 114.200 114.200 117.615 -3.415 RESID 114 (H): H 6.925 6.925 7.862 -0.937 RESID 115 (G): N 109.200 109.200 107.540 1.660 RESID 115 (G): H 8.430 8.430 7.762 0.668 RESID 116 (Y): N 115.800 115.800 121.067 -5.267 RESID 116 (Y): H 6.695 6.695 7.664 -0.969 RESID 117 (S): N 116.200 116.200 115.166 1.034 RESID 117 (S): H 8.745 8.745 7.696 1.049 RESID 118 (I): N 126.500 126.500 122.534 3.966 RESID 118 (I): H 7.560 7.560 8.622 -1.062 RESID 121 (M): N 124.000 124.000 116.636 7.364 RESID 121 (M): H 8.885 8.885 7.812 1.073 RESID 122 (H): N 113.700 113.700 118.698 -4.998 RESID 122 (H): H 7.855 7.855 8.204 -0.349 RESID 123 (R): N 117.500 117.500 121.056 -3.556 RESID 123 (R): H 7.320 7.320 8.102 -0.782 RESID 124 (L): N 119.300 119.300 119.093 0.207 RESID 124 (L): H 7.120 7.120 8.224 -1.104 RESID 125 (T): N 116.000 116.000 113.386 2.614 RESID 125 (T): H 9.485 9.485 7.969 1.516 RESID 126 (D): N 121.700 121.700 122.020 -0.320 RESID 126 (D): H 8.750 8.750 7.579 1.171 RESID 127 (A): N 123.300 123.300 119.207 4.093 RESID 127 (A): H 8.105 8.105 7.399 0.706 RESID 128 (D): N 118.700 118.700 116.771 1.929 RESID 128 (D): H 7.675 7.675 7.775 -0.100 RESID 129 (K): N 120.100 120.100 119.798 0.302 RESID 129 (K): H 7.985 7.985 7.542 0.443 RESID 130 (K): N 121.500 121.500 119.430 2.070 RESID 130 (K): H 7.705 7.705 7.387 0.318 RESID 131 (W): N 122.200 122.200 118.938 3.262 RESID 131 (W): H 8.905 8.905 7.401 1.504 RESID 132 (S): N 111.800 111.800 113.058 -1.258 RESID 132 (S): H 7.880 7.880 7.910 -0.030 RESID 133 (V): N 110.900 110.900 113.424 -2.524 RESID 133 (V): H 6.685 6.685 7.247 -0.562 RESID 134 (S): N 112.900 112.900 115.504 -2.604 RESID 134 (S): H 7.495 7.495 7.510 -0.015 RESID 135 (A): N 125.800 125.800 121.300 4.500 RESID 135 (A): H 7.735 7.735 7.779 -0.044 RESID 136 (Q): N 118.500 118.500 116.435 2.065 RESID 136 (Q): H 8.825 8.825 7.381 1.444 RESID 137 (W): N 120.200 120.200 120.537 -0.337 RESID 137 (W): H 8.385 8.385 8.626 -0.241 RESID 138 (G): N 107.300 107.300 108.584 -1.284 RESID 138 (G): H 8.400 8.400 7.829 0.571 RESID 139 (G): N 101.600 101.600 108.886 -7.286 RESID 139 (G): H 8.400 8.400 7.391 1.009 RESID 140 (T): N 107.900 107.900 110.846 -2.946 RESID 140 (T): H 8.495 8.495 8.214 0.281 RESID 141 (S): N 120.200 120.200 114.787 5.413 RESID 141 (S): H 9.350 9.350 8.086 1.264 RESID 142 (G): N 105.800 105.800 110.297 -4.497 RESID 142 (G): H 7.880 7.880 8.402 -0.522 RESID 143 (Q): N 123.100 123.100 118.205 4.895 RESID 143 (Q): H 7.350 7.350 8.120 -0.770 RESID 145 (L): N 118.500 118.500 116.291 2.209 RESID 145 (L): H 8.130 8.130 7.849 0.281 RESID 146 (V): N 116.600 116.600 112.740 3.860 RESID 146 (V): H 6.550 6.550 7.313 -0.763 RESID 147 (T): N 117.400 117.400 113.644 3.756 RESID 147 (T): H 8.355 8.355 7.288 1.067 RESID 148 (G): N 113.700 113.700 109.053 4.647 RESID 148 (G): H 8.970 8.970 7.836 1.134 RESID 149 (I): N 121.700 121.700 120.745 0.955 RESID 149 (I): H 7.865 7.865 7.580 0.285 RESID 150 (V): N 125.800 125.800 109.534 16.266 RESID 150 (V): H 8.120 8.120 7.680 0.440 RESID 151 (F): N 118.300 118.300 118.114 0.186 RESID 151 (F): H 7.965 7.965 7.650 0.315 RESID 152 (E): N 118.100 118.100 122.537 -4.437 RESID 152 (E): H 9.530 9.530 8.714 0.816 RESID 158 (V): N 126.000 126.000 122.777 3.223 RESID 158 (V): H 8.200 8.200 8.304 -0.104 RESID 159 (G): N 113.000 113.000 111.283 1.717 RESID 159 (G): H 8.440 8.440 7.820 0.620 RESID 160 (E): N 120.700 120.700 119.050 1.650 RESID 160 (E): H 8.270 8.270 8.575 -0.305 RESID 162 (V): N 120.000 120.000 118.558 1.442 RESID 162 (V): H 7.960 7.960 8.016 -0.056 N HA C CA CB H RESID 19 (Y): -7.936 ----- ----- ----- ----- -0.445 RESID 20 (D): 5.750 ----- ----- ----- ----- 1.837 RESID 22 (T): -3.859 ----- ----- ----- ----- 0.919 RESID 23 (L): 0.103 ----- ----- ----- ----- -1.316 RESID 26 (D): 0.595 ----- ----- ----- ----- 1.344 RESID 27 (H): -1.250 ----- ----- ----- ----- -0.610 RESID 28 (I): -4.035 ----- ----- ----- ----- 0.088 RESID 29 (K): -4.852 ----- ----- ----- ----- -0.038 RESID 30 (V): 2.054 ----- ----- ----- ----- 0.075 RESID 31 (Y): 2.202 ----- ----- ----- ----- 0.842 RESID 32 (S): 0.722 ----- ----- ----- ----- -1.521 RESID 33 (R): 3.577 ----- ----- ----- ----- 1.534 RESID 34 (T): -0.464 ----- ----- ----- ----- 1.040 RESID 35 (L): -0.307 ----- ----- ----- ----- 1.285 RESID 36 (F): -1.837 ----- ----- ----- ----- -0.248 RESID 37 (I): 6.569 ----- ----- ----- ----- -0.976 RESID 38 (G): 2.654 ----- ----- ----- ----- -0.262 RESID 39 (G): -0.699 ----- ----- ----- ----- 0.050 RESID 40 (V): 4.912 ----- ----- ----- ----- -0.157 RESID 42 (L): -0.143 ----- ----- ----- ----- 0.659 RESID 43 (N): -9.476 ----- ----- ----- ----- -0.868 RESID 44 (M): 8.019 ----- ----- ----- ----- -0.376 RESID 45 (K): 5.121 ----- ----- ----- ----- 1.075 RESID 46 (E): -2.108 ----- ----- ----- ----- 1.128 RESID 47 (W): -3.737 ----- ----- ----- ----- 0.059 RESID 48 (D): -0.494 ----- ----- ----- ----- -0.978 RESID 49 (L): 0.367 ----- ----- ----- ----- -0.106 RESID 50 (A): -2.240 ----- ----- ----- ----- 0.120 RESID 51 (N): -0.059 ----- ----- ----- ----- -0.062 RESID 52 (V): 1.500 ----- ----- ----- ----- 0.525 RESID 53 (L): -2.195 ----- ----- ----- ----- -0.496 RESID 54 (K): 0.299 ----- ----- ----- ----- -0.574 RESID 56 (F): 0.163 ----- ----- ----- ----- 1.215 RESID 57 (A): -1.593 ----- ----- ----- ----- 0.993 RESID 58 (E): -0.966 ----- ----- ----- ----- -0.456 RESID 59 (V): 3.053 ----- ----- ----- ----- -0.561 RESID 60 (Q): 3.711 ----- ----- ----- ----- -0.054 RESID 61 (S): -4.500 ----- ----- ----- ----- -0.166 RESID 62 (V): -3.704 ----- ----- ----- ----- -0.188 RESID 63 (I): 4.098 ----- ----- ----- ----- -0.304 RESID 64 (L): 4.110 ----- ----- ----- ----- 0.585 RESID 69 (K): 0.063 ----- ----- ----- ----- -0.617 RESID 70 (H): -0.701 ----- ----- ----- ----- 0.211 RESID 71 (A): -1.431 ----- ----- ----- ----- -0.124 RESID 72 (F): 0.269 ----- ----- ----- ----- -0.184 RESID 73 (V): 11.834 ----- ----- ----- ----- 0.185 RESID 74 (K): 7.361 ----- ----- ----- ----- 0.061 RESID 75 (V): -2.657 ----- ----- ----- ----- -0.135 RESID 76 (Y): -4.090 ----- ----- ----- ----- -0.810 RESID 77 (S): -8.614 ----- ----- ----- ----- -0.089 RESID 78 (R): -2.689 ----- ----- ----- ----- 0.306 RESID 79 (H): 1.416 ----- ----- ----- ----- 1.428 RESID 80 (E): -0.340 ----- ----- ----- ----- 0.044 RESID 81 (A): 0.979 ----- ----- ----- ----- 0.410 RESID 82 (E): -0.957 ----- ----- ----- ----- 0.843 RESID 83 (N): 1.877 ----- ----- ----- ----- 0.426 RESID 84 (V): -2.896 ----- ----- ----- ----- 0.587 RESID 85 (L): 1.961 ----- ----- ----- ----- 0.187 RESID 86 (Q): -5.508 ----- ----- ----- ----- 0.525 RESID 87 (N): -4.779 ----- ----- ----- ----- 0.133 RESID 88 (F): 4.978 ----- ----- ----- ----- -0.058 RESID 89 (N): 11.505 ----- ----- ----- ----- 0.765 RESID 90 (K): 0.957 ----- ----- ----- ----- 0.046 RESID 91 (D): -3.803 ----- ----- ----- ----- 0.242 RESID 92 (G): 1.196 ----- ----- ----- ----- -1.302 RESID 93 (A): 1.416 ----- ----- ----- ----- -0.574 RESID 94 (L): -5.603 ----- ----- ----- ----- 0.741 RESID 96 (L): -5.778 ----- ----- ----- ----- -1.595 RESID 97 (R): -3.609 ----- ----- ----- ----- 0.005 RESID 98 (T): 0.802 ----- ----- ----- ----- -0.209 RESID 99 (R): -1.043 ----- ----- ----- ----- -0.076 RESID 100 (W): -2.573 ----- ----- ----- ----- 0.135 RESID 101 (G): -2.618 ----- ----- ----- ----- 0.602 RESID 102 (V): 0.087 ----- ----- ----- ----- 0.093 RESID 103 (G): 3.217 ----- ----- ----- ----- 1.306 RESID 104 (F): -1.985 ----- ----- ----- ----- -1.085 RESID 105 (G): 5.231 ----- ----- ----- ----- 0.090 RESID 109 (C): -7.448 ----- ----- ----- ----- -1.341 RESID 110 (C): -3.627 ----- ----- ----- ----- -0.727 RESID 111 (D): 1.201 ----- ----- ----- ----- -0.125 RESID 112 (Y): 0.609 ----- ----- ----- ----- -0.681 RESID 113 (Q): -0.401 ----- ----- ----- ----- -0.149 RESID 114 (H): -3.415 ----- ----- ----- ----- -0.937 RESID 115 (G): 1.660 ----- ----- ----- ----- 0.668 RESID 116 (Y): -5.267 ----- ----- ----- ----- -0.969 RESID 117 (S): 1.034 ----- ----- ----- ----- 1.049 RESID 118 (I): 3.966 ----- ----- ----- ----- -1.062 RESID 121 (M): 7.364 ----- ----- ----- ----- 1.073 RESID 122 (H): -4.998 ----- ----- ----- ----- -0.349 RESID 123 (R): -3.556 ----- ----- ----- ----- -0.782 RESID 124 (L): 0.207 ----- ----- ----- ----- -1.104 RESID 125 (T): 2.614 ----- ----- ----- ----- 1.516 RESID 126 (D): -0.320 ----- ----- ----- ----- 1.171 RESID 127 (A): 4.093 ----- ----- ----- ----- 0.706 RESID 128 (D): 1.929 ----- ----- ----- ----- -0.100 RESID 129 (K): 0.302 ----- ----- ----- ----- 0.443 RESID 130 (K): 2.070 ----- ----- ----- ----- 0.318 RESID 131 (W): 3.262 ----- ----- ----- ----- 1.504 RESID 132 (S): -1.258 ----- ----- ----- ----- -0.030 RESID 133 (V): -2.524 ----- ----- ----- ----- -0.562 RESID 134 (S): -2.604 ----- ----- ----- ----- -0.015 RESID 135 (A): 4.500 ----- ----- ----- ----- -0.044 RESID 136 (Q): 2.065 ----- ----- ----- ----- 1.444 RESID 137 (W): -0.337 ----- ----- ----- ----- -0.241 RESID 138 (G): -1.284 ----- ----- ----- ----- 0.571 RESID 139 (G): -7.286 ----- ----- ----- ----- 1.009 RESID 140 (T): -2.946 ----- ----- ----- ----- 0.281 RESID 141 (S): 5.413 ----- ----- ----- ----- 1.264 RESID 142 (G): -4.497 ----- ----- ----- ----- -0.522 RESID 143 (Q): 4.895 ----- ----- ----- ----- -0.770 RESID 145 (L): 2.209 ----- ----- ----- ----- 0.281 RESID 146 (V): 3.860 ----- ----- ----- ----- -0.763 RESID 147 (T): 3.756 ----- ----- ----- ----- 1.067 RESID 148 (G): 4.647 ----- ----- ----- ----- 1.134 RESID 149 (I): 0.955 ----- ----- ----- ----- 0.285 RESID 150 (V): 16.266 ----- ----- ----- ----- 0.440 RESID 151 (F): 0.186 ----- ----- ----- ----- 0.315 RESID 152 (E): -4.437 ----- ----- ----- ----- 0.816 RESID 158 (V): 3.223 ----- ----- ----- ----- -0.104 RESID 159 (G): 1.717 ----- ----- ----- ----- 0.620 RESID 160 (E): 1.650 ----- ----- ----- ----- -0.305 RESID 162 (V): 1.442 ----- ----- ----- ----- -0.056 DATA CS_STAT_INFO N RMS: 4.152 ppm Count: 123 Average Difference: -0.295 +/- 4.159 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.759 ppm Count: 123 Average Difference: -0.120 +/- 0.753 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 122.790 -0.590 RESID 18 (S): H 8.786 8.786 8.451 0.335 RESID 19 (Y): N 115.700 115.700 119.040 -3.340 RESID 19 (Y): H 8.135 8.135 8.430 -0.295 RESID 20 (D): N 126.400 126.400 119.898 6.502 RESID 20 (D): H 9.595 9.595 7.992 1.603 RESID 22 (T): N 113.200 113.200 113.492 -0.292 RESID 22 (T): H 8.875 8.875 7.822 1.053 RESID 23 (L): N 122.800 122.800 119.534 3.266 RESID 23 (L): H 6.765 6.765 7.354 -0.589 RESID 26 (D): N 123.500 123.500 119.699 3.801 RESID 26 (D): H 9.395 9.395 7.757 1.638 RESID 27 (H): N 116.900 116.900 118.590 -1.690 RESID 27 (H): H 7.965 7.965 8.292 -0.327 RESID 28 (I): N 113.200 113.200 117.617 -4.417 RESID 28 (I): H 8.115 8.115 8.245 -0.130 RESID 29 (K): N 123.200 123.200 123.158 0.042 RESID 29 (K): H 8.610 8.610 8.293 0.317 RESID 30 (V): N 122.300 122.300 121.139 1.161 RESID 30 (V): H 8.130 8.130 7.241 0.889 RESID 31 (Y): N 124.000 124.000 126.133 -2.133 RESID 31 (Y): H 8.520 8.520 7.932 0.588 RESID 32 (S): N 117.600 117.600 115.724 1.876 RESID 32 (S): H 7.295 7.295 8.648 -1.353 RESID 33 (R): N 125.000 125.000 122.822 2.178 RESID 33 (R): H 9.485 9.485 8.003 1.482 RESID 34 (T): N 119.400 119.400 121.766 -2.366 RESID 34 (T): H 9.235 9.235 8.264 0.971 RESID 35 (L): N 126.200 126.200 126.636 -0.436 RESID 35 (L): H 9.510 9.510 8.777 0.733 RESID 36 (F): N 124.000 124.000 128.746 -4.746 RESID 36 (F): H 8.820 8.820 9.408 -0.588 RESID 37 (I): N 127.200 127.200 124.264 2.936 RESID 37 (I): H 8.260 8.260 8.168 0.092 RESID 38 (G): N 112.400 112.400 110.705 1.695 RESID 38 (G): H 8.670 8.670 7.977 0.693 RESID 39 (G): N 108.300 108.300 107.225 1.075 RESID 39 (G): H 8.360 8.360 8.626 -0.266 RESID 40 (V): N 121.200 121.200 117.157 4.043 RESID 40 (V): H 7.380 7.380 7.850 -0.470 RESID 42 (L): N 120.800 120.800 120.109 0.691 RESID 42 (L): H 8.225 8.225 7.495 0.730 RESID 43 (N): N 112.300 112.300 122.595 -10.295 RESID 43 (N): H 7.980 7.980 8.648 -0.668 RESID 44 (M): N 122.000 122.000 117.490 4.510 RESID 44 (M): H 7.470 7.470 7.752 -0.282 RESID 45 (K): N 124.100 124.100 119.582 4.518 RESID 45 (K): H 8.945 8.945 7.986 0.959 RESID 46 (E): N 122.400 122.400 126.677 -4.277 RESID 46 (E): H 9.985 9.985 9.185 0.800 RESID 47 (W): N 115.200 115.200 116.471 -1.271 RESID 47 (W): H 7.840 7.840 7.879 -0.039 RESID 48 (D): N 118.900 118.900 120.750 -1.850 RESID 48 (D): H 6.700 6.700 7.356 -0.656 RESID 49 (L): N 120.300 120.300 119.886 0.414 RESID 49 (L): H 7.555 7.555 7.453 0.102 RESID 50 (A): N 118.800 118.800 121.059 -2.259 RESID 50 (A): H 7.705 7.705 7.517 0.188 RESID 51 (N): N 115.900 115.900 116.051 -0.151 RESID 51 (N): H 7.805 7.805 7.809 -0.004 RESID 52 (V): N 116.000 116.000 113.149 2.851 RESID 52 (V): H 7.855 7.855 7.249 0.606 RESID 53 (L): N 116.700 116.700 119.696 -2.996 RESID 53 (L): H 6.925 6.925 7.348 -0.423 RESID 54 (K): N 122.400 122.400 121.344 1.056 RESID 54 (K): H 7.120 7.120 7.645 -0.525 RESID 56 (F): N 113.000 113.000 120.660 -7.660 RESID 56 (F): H 8.285 8.285 8.806 -0.521 RESID 57 (A): N 119.300 119.300 119.030 0.270 RESID 57 (A): H 8.155 8.155 7.131 1.024 RESID 58 (E): N 119.300 119.300 120.243 -0.943 RESID 58 (E): H 8.130 8.130 8.522 -0.392 RESID 59 (V): N 124.200 124.200 122.055 2.145 RESID 59 (V): H 7.800 7.800 7.809 -0.009 RESID 60 (Q): N 130.300 130.300 126.156 4.144 RESID 60 (Q): H 8.720 8.720 8.139 0.581 RESID 61 (S): N 111.000 111.000 116.079 -5.079 RESID 61 (S): H 7.560 7.560 7.555 0.005 RESID 62 (V): N 121.900 121.900 125.469 -3.569 RESID 62 (V): H 8.310 8.310 8.691 -0.381 RESID 63 (I): N 127.700 127.700 129.325 -1.625 RESID 63 (I): H 8.735 8.735 9.307 -0.572 RESID 64 (L): N 130.400 130.400 129.819 0.581 RESID 64 (L): H 9.160 9.160 8.593 0.567 RESID 69 (K): N 116.400 116.400 116.607 -0.207 RESID 69 (K): H 7.665 7.665 8.234 -0.569 RESID 70 (H): N 113.800 113.800 115.958 -2.158 RESID 70 (H): H 7.510 7.510 7.461 0.049 RESID 71 (A): N 120.500 120.500 120.875 -0.375 RESID 71 (A): H 8.745 8.745 8.830 -0.085 RESID 72 (F): N 118.100 118.100 117.697 0.403 RESID 72 (F): H 8.685 8.685 9.180 -0.495 RESID 73 (V): N 125.900 125.900 116.424 9.476 RESID 73 (V): H 9.425 9.425 9.299 0.126 RESID 74 (K): N 129.700 129.700 121.800 7.900 RESID 74 (K): H 8.725 8.725 8.385 0.340 RESID 75 (V): N 118.800 118.800 119.575 -0.775 RESID 75 (V): H 8.385 8.385 8.251 0.134 RESID 76 (Y): N 114.800 114.800 122.642 -7.842 RESID 76 (Y): H 6.995 6.995 8.724 -1.729 RESID 77 (S): N 107.200 107.200 114.849 -7.649 RESID 77 (S): H 7.150 7.150 7.526 -0.376 RESID 78 (R): N 124.900 124.900 124.483 0.417 RESID 78 (R): H 9.225 9.225 8.957 0.268 RESID 79 (H): N 119.900 119.900 117.925 1.975 RESID 79 (H): H 9.105 9.105 7.680 1.425 RESID 80 (E): N 118.200 118.200 118.786 -0.586 RESID 80 (E): H 7.690 7.690 7.939 -0.249 RESID 81 (A): N 123.500 123.500 122.575 0.925 RESID 81 (A): H 7.695 7.695 7.340 0.355 RESID 82 (E): N 116.400 116.400 116.821 -0.421 RESID 82 (E): H 8.450 8.450 7.641 0.809 RESID 83 (N): N 118.500 118.500 117.221 1.279 RESID 83 (N): H 7.835 7.835 7.515 0.320 RESID 84 (V): N 118.300 118.300 121.473 -3.173 RESID 84 (V): H 7.785 7.785 7.234 0.551 RESID 85 (L): N 119.400 119.400 117.793 1.607 RESID 85 (L): H 7.590 7.590 7.362 0.228 RESID 86 (Q): N 113.600 113.600 118.047 -4.447 RESID 86 (Q): H 7.985 7.985 7.540 0.445 RESID 87 (N): N 112.000 112.000 119.906 -7.906 RESID 87 (N): H 7.545 7.545 7.594 -0.049 RESID 88 (F): N 121.900 121.900 115.556 6.344 RESID 88 (F): H 8.265 8.265 7.380 0.885 RESID 89 (N): N 126.900 126.900 116.756 10.144 RESID 89 (N): H 8.515 8.515 7.752 0.763 RESID 90 (K): N 119.900 119.900 116.838 3.062 RESID 90 (K): H 7.655 7.655 7.597 0.058 RESID 91 (D): N 115.600 115.600 120.661 -5.061 RESID 91 (D): H 8.050 8.050 7.904 0.146 RESID 92 (G): N 108.400 108.400 108.058 0.342 RESID 92 (G): H 7.425 7.425 8.695 -1.270 RESID 93 (A): N 122.000 122.000 121.801 0.199 RESID 93 (A): H 7.545 7.545 7.758 -0.213 RESID 94 (L): N 115.600 115.600 123.401 -7.801 RESID 94 (L): H 8.455 8.455 8.164 0.291 RESID 96 (L): N 115.700 115.700 116.829 -1.129 RESID 96 (L): H 5.775 5.775 6.995 -1.220 RESID 97 (R): N 123.300 123.300 122.938 0.362 RESID 97 (R): H 8.290 8.290 8.387 -0.097 RESID 98 (T): N 120.000 120.000 119.455 0.545 RESID 98 (T): H 8.280 8.280 8.182 0.098 RESID 99 (R): N 122.300 122.300 125.359 -3.059 RESID 99 (R): H 9.005 9.005 8.652 0.353 RESID 100 (W): N 120.100 120.100 121.869 -1.769 RESID 100 (W): H 8.325 8.325 8.384 -0.059 RESID 101 (G): N 107.300 107.300 108.602 -1.302 RESID 101 (G): H 8.940 8.940 8.421 0.519 RESID 102 (V): N 119.800 119.800 121.273 -1.473 RESID 102 (V): H 8.130 8.130 8.340 -0.210 RESID 103 (G): N 117.200 117.200 115.953 1.247 RESID 103 (G): H 9.440 9.440 8.182 1.258 RESID 104 (F): N 120.600 120.600 122.048 -1.448 RESID 104 (F): H 7.280 7.280 7.881 -0.601 RESID 105 (G): N 117.100 117.100 111.218 5.882 RESID 105 (G): H 8.565 8.565 8.609 -0.044 RESID 109 (C): N 115.300 115.300 119.736 -4.436 RESID 109 (C): H 6.915 6.915 7.963 -1.048 RESID 110 (C): N 119.000 119.000 121.154 -2.154 RESID 110 (C): H 7.130 7.130 8.326 -1.196 RESID 111 (D): N 128.800 128.800 121.990 6.810 RESID 111 (D): H 8.245 8.245 7.895 0.350 RESID 112 (Y): N 124.400 124.400 117.859 6.541 RESID 112 (Y): H 8.425 8.425 8.379 0.046 RESID 113 (Q): N 117.900 117.900 118.691 -0.791 RESID 113 (Q): H 8.065 8.065 8.307 -0.242 RESID 114 (H): N 114.200 114.200 116.732 -2.532 RESID 114 (H): H 6.925 6.925 8.042 -1.117 RESID 115 (G): N 109.200 109.200 107.501 1.699 RESID 115 (G): H 8.430 8.430 7.741 0.689 RESID 116 (Y): N 115.800 115.800 124.108 -8.308 RESID 116 (Y): H 6.695 6.695 8.020 -1.325 RESID 117 (S): N 116.200 116.200 115.332 0.868 RESID 117 (S): H 8.745 8.745 7.612 1.133 RESID 118 (I): N 126.500 126.500 123.104 3.396 RESID 118 (I): H 7.560 7.560 8.156 -0.596 RESID 121 (M): N 124.000 124.000 117.455 6.545 RESID 121 (M): H 8.885 8.885 8.237 0.648 RESID 122 (H): N 113.700 113.700 114.140 -0.440 RESID 122 (H): H 7.855 7.855 7.570 0.285 RESID 123 (R): N 117.500 117.500 122.303 -4.803 RESID 123 (R): H 7.320 7.320 7.971 -0.651 RESID 124 (L): N 119.300 119.300 116.717 2.583 RESID 124 (L): H 7.120 7.120 7.476 -0.356 RESID 125 (T): N 116.000 116.000 115.401 0.599 RESID 125 (T): H 9.485 9.485 7.617 1.868 RESID 126 (D): N 121.700 121.700 121.805 -0.105 RESID 126 (D): H 8.750 8.750 7.665 1.085 RESID 127 (A): N 123.300 123.300 119.494 3.806 RESID 127 (A): H 8.105 8.105 7.604 0.501 RESID 128 (D): N 118.700 118.700 116.138 2.562 RESID 128 (D): H 7.675 7.675 7.628 0.047 RESID 129 (K): N 120.100 120.100 119.732 0.368 RESID 129 (K): H 7.985 7.985 7.877 0.108 RESID 130 (K): N 121.500 121.500 117.078 4.422 RESID 130 (K): H 7.705 7.705 7.403 0.302 RESID 131 (W): N 122.200 122.200 119.692 2.508 RESID 131 (W): H 8.905 8.905 7.380 1.525 RESID 132 (S): N 111.800 111.800 111.323 0.477 RESID 132 (S): H 7.880 7.880 7.614 0.266 RESID 133 (V): N 110.900 110.900 118.889 -7.989 RESID 133 (V): H 6.685 6.685 7.376 -0.691 RESID 134 (S): N 112.900 112.900 119.421 -6.521 RESID 134 (S): H 7.495 7.495 8.221 -0.726 RESID 135 (A): N 125.800 125.800 125.337 0.463 RESID 135 (A): H 7.735 7.735 8.137 -0.402 RESID 136 (Q): N 118.500 118.500 121.123 -2.623 RESID 136 (Q): H 8.825 8.825 8.787 0.038 RESID 137 (W): N 120.200 120.200 120.479 -0.279 RESID 137 (W): H 8.385 8.385 7.626 0.759 RESID 138 (G): N 107.300 107.300 106.995 0.305 RESID 138 (G): H 8.400 8.400 7.723 0.677 RESID 139 (G): N 101.600 101.600 104.820 -3.220 RESID 139 (G): H 8.400 8.400 8.551 -0.151 RESID 140 (T): N 107.900 107.900 105.619 2.281 RESID 140 (T): H 8.495 8.495 7.641 0.854 RESID 141 (S): N 120.200 120.200 115.981 4.219 RESID 141 (S): H 9.350 9.350 7.797 1.553 RESID 142 (G): N 105.800 105.800 108.799 -2.999 RESID 142 (G): H 7.880 7.880 8.351 -0.471 RESID 143 (Q): N 123.100 123.100 117.782 5.318 RESID 143 (Q): H 7.350 7.350 7.628 -0.278 RESID 145 (L): N 118.500 118.500 115.432 3.068 RESID 145 (L): H 8.130 8.130 7.211 0.919 RESID 146 (V): N 116.600 116.600 110.336 6.264 RESID 146 (V): H 6.550 6.550 7.247 -0.697 RESID 147 (T): N 117.400 117.400 113.585 3.815 RESID 147 (T): H 8.355 8.355 7.605 0.750 RESID 148 (G): N 113.700 113.700 108.576 5.124 RESID 148 (G): H 8.970 8.970 7.489 1.481 RESID 149 (I): N 121.700 121.700 115.036 6.664 RESID 149 (I): H 7.865 7.865 7.028 0.837 RESID 150 (V): N 125.800 125.800 117.590 8.210 RESID 150 (V): H 8.120 8.120 7.292 0.828 RESID 151 (F): N 118.300 118.300 118.483 -0.183 RESID 151 (F): H 7.965 7.965 7.794 0.171 RESID 152 (E): N 118.100 118.100 121.734 -3.634 RESID 152 (E): H 9.530 9.530 8.373 1.157 RESID 158 (V): N 126.000 126.000 115.212 10.788 RESID 158 (V): H 8.200 8.200 7.352 0.848 RESID 159 (G): N 113.000 113.000 112.965 0.035 RESID 159 (G): H 8.440 8.440 8.451 -0.011 RESID 160 (E): N 120.700 120.700 120.553 0.147 RESID 160 (E): H 8.270 8.270 8.237 0.033 RESID 162 (V): N 120.000 120.000 115.478 4.522 RESID 162 (V): H 7.960 7.960 8.228 -0.268 N HA C CA CB H RESID 19 (Y): -3.340 ----- ----- ----- ----- -0.295 RESID 20 (D): 6.502 ----- ----- ----- ----- 1.603 RESID 22 (T): -0.292 ----- ----- ----- ----- 1.053 RESID 23 (L): 3.266 ----- ----- ----- ----- -0.589 RESID 26 (D): 3.801 ----- ----- ----- ----- 1.638 RESID 27 (H): -1.690 ----- ----- ----- ----- -0.327 RESID 28 (I): -4.417 ----- ----- ----- ----- -0.130 RESID 29 (K): 0.042 ----- ----- ----- ----- 0.317 RESID 30 (V): 1.161 ----- ----- ----- ----- 0.889 RESID 31 (Y): -2.133 ----- ----- ----- ----- 0.588 RESID 32 (S): 1.876 ----- ----- ----- ----- -1.353 RESID 33 (R): 2.178 ----- ----- ----- ----- 1.482 RESID 34 (T): -2.366 ----- ----- ----- ----- 0.971 RESID 35 (L): -0.436 ----- ----- ----- ----- 0.733 RESID 36 (F): -4.746 ----- ----- ----- ----- -0.588 RESID 37 (I): 2.936 ----- ----- ----- ----- 0.092 RESID 38 (G): 1.695 ----- ----- ----- ----- 0.693 RESID 39 (G): 1.075 ----- ----- ----- ----- -0.266 RESID 40 (V): 4.043 ----- ----- ----- ----- -0.470 RESID 42 (L): 0.691 ----- ----- ----- ----- 0.730 RESID 43 (N): -10.295 ----- ----- ----- ----- -0.668 RESID 44 (M): 4.510 ----- ----- ----- ----- -0.282 RESID 45 (K): 4.518 ----- ----- ----- ----- 0.959 RESID 46 (E): -4.277 ----- ----- ----- ----- 0.800 RESID 47 (W): -1.271 ----- ----- ----- ----- -0.039 RESID 48 (D): -1.850 ----- ----- ----- ----- -0.656 RESID 49 (L): 0.414 ----- ----- ----- ----- 0.102 RESID 50 (A): -2.259 ----- ----- ----- ----- 0.188 RESID 51 (N): -0.151 ----- ----- ----- ----- -0.004 RESID 52 (V): 2.851 ----- ----- ----- ----- 0.606 RESID 53 (L): -2.996 ----- ----- ----- ----- -0.423 RESID 54 (K): 1.056 ----- ----- ----- ----- -0.525 RESID 56 (F): -7.660 ----- ----- ----- ----- -0.521 RESID 57 (A): 0.270 ----- ----- ----- ----- 1.024 RESID 58 (E): -0.943 ----- ----- ----- ----- -0.392 RESID 59 (V): 2.145 ----- ----- ----- ----- -0.009 RESID 60 (Q): 4.144 ----- ----- ----- ----- 0.581 RESID 61 (S): -5.079 ----- ----- ----- ----- 0.005 RESID 62 (V): -3.569 ----- ----- ----- ----- -0.381 RESID 63 (I): -1.625 ----- ----- ----- ----- -0.572 RESID 64 (L): 0.581 ----- ----- ----- ----- 0.567 RESID 69 (K): -0.207 ----- ----- ----- ----- -0.569 RESID 70 (H): -2.158 ----- ----- ----- ----- 0.049 RESID 71 (A): -0.375 ----- ----- ----- ----- -0.085 RESID 72 (F): 0.403 ----- ----- ----- ----- -0.495 RESID 73 (V): 9.476 ----- ----- ----- ----- 0.126 RESID 74 (K): 7.900 ----- ----- ----- ----- 0.340 RESID 75 (V): -0.775 ----- ----- ----- ----- 0.134 RESID 76 (Y): -7.842 ----- ----- ----- ----- -1.729 RESID 77 (S): -7.649 ----- ----- ----- ----- -0.376 RESID 78 (R): 0.417 ----- ----- ----- ----- 0.268 RESID 79 (H): 1.975 ----- ----- ----- ----- 1.425 RESID 80 (E): -0.586 ----- ----- ----- ----- -0.249 RESID 81 (A): 0.925 ----- ----- ----- ----- 0.355 RESID 82 (E): -0.421 ----- ----- ----- ----- 0.809 RESID 83 (N): 1.279 ----- ----- ----- ----- 0.320 RESID 84 (V): -3.173 ----- ----- ----- ----- 0.551 RESID 85 (L): 1.607 ----- ----- ----- ----- 0.228 RESID 86 (Q): -4.447 ----- ----- ----- ----- 0.445 RESID 87 (N): -7.906 ----- ----- ----- ----- -0.049 RESID 88 (F): 6.344 ----- ----- ----- ----- 0.885 RESID 89 (N): 10.144 ----- ----- ----- ----- 0.763 RESID 90 (K): 3.062 ----- ----- ----- ----- 0.058 RESID 91 (D): -5.061 ----- ----- ----- ----- 0.146 RESID 92 (G): 0.342 ----- ----- ----- ----- -1.270 RESID 93 (A): 0.199 ----- ----- ----- ----- -0.213 RESID 94 (L): -7.801 ----- ----- ----- ----- 0.291 RESID 96 (L): -1.129 ----- ----- ----- ----- -1.220 RESID 97 (R): 0.362 ----- ----- ----- ----- -0.097 RESID 98 (T): 0.545 ----- ----- ----- ----- 0.098 RESID 99 (R): -3.059 ----- ----- ----- ----- 0.353 RESID 100 (W): -1.769 ----- ----- ----- ----- -0.059 RESID 101 (G): -1.302 ----- ----- ----- ----- 0.519 RESID 102 (V): -1.473 ----- ----- ----- ----- -0.210 RESID 103 (G): 1.247 ----- ----- ----- ----- 1.258 RESID 104 (F): -1.448 ----- ----- ----- ----- -0.601 RESID 105 (G): 5.882 ----- ----- ----- ----- -0.044 RESID 109 (C): -4.436 ----- ----- ----- ----- -1.048 RESID 110 (C): -2.154 ----- ----- ----- ----- -1.196 RESID 111 (D): 6.810 ----- ----- ----- ----- 0.350 RESID 112 (Y): 6.541 ----- ----- ----- ----- 0.046 RESID 113 (Q): -0.791 ----- ----- ----- ----- -0.242 RESID 114 (H): -2.532 ----- ----- ----- ----- -1.117 RESID 115 (G): 1.699 ----- ----- ----- ----- 0.689 RESID 116 (Y): -8.308 ----- ----- ----- ----- -1.325 RESID 117 (S): 0.868 ----- ----- ----- ----- 1.133 RESID 118 (I): 3.396 ----- ----- ----- ----- -0.596 RESID 121 (M): 6.545 ----- ----- ----- ----- 0.648 RESID 122 (H): -0.440 ----- ----- ----- ----- 0.285 RESID 123 (R): -4.803 ----- ----- ----- ----- -0.651 RESID 124 (L): 2.583 ----- ----- ----- ----- -0.356 RESID 125 (T): 0.599 ----- ----- ----- ----- 1.868 RESID 126 (D): -0.105 ----- ----- ----- ----- 1.085 RESID 127 (A): 3.806 ----- ----- ----- ----- 0.501 RESID 128 (D): 2.562 ----- ----- ----- ----- 0.047 RESID 129 (K): 0.368 ----- ----- ----- ----- 0.108 RESID 130 (K): 4.422 ----- ----- ----- ----- 0.302 RESID 131 (W): 2.508 ----- ----- ----- ----- 1.525 RESID 132 (S): 0.477 ----- ----- ----- ----- 0.266 RESID 133 (V): -7.989 ----- ----- ----- ----- -0.691 RESID 134 (S): -6.521 ----- ----- ----- ----- -0.726 RESID 135 (A): 0.463 ----- ----- ----- ----- -0.402 RESID 136 (Q): -2.623 ----- ----- ----- ----- 0.038 RESID 137 (W): -0.279 ----- ----- ----- ----- 0.759 RESID 138 (G): 0.305 ----- ----- ----- ----- 0.677 RESID 139 (G): -3.220 ----- ----- ----- ----- -0.151 RESID 140 (T): 2.281 ----- ----- ----- ----- 0.854 RESID 141 (S): 4.219 ----- ----- ----- ----- 1.553 RESID 142 (G): -2.999 ----- ----- ----- ----- -0.471 RESID 143 (Q): 5.318 ----- ----- ----- ----- -0.278 RESID 145 (L): 3.068 ----- ----- ----- ----- 0.919 RESID 146 (V): 6.264 ----- ----- ----- ----- -0.697 RESID 147 (T): 3.815 ----- ----- ----- ----- 0.750 RESID 148 (G): 5.124 ----- ----- ----- ----- 1.481 RESID 149 (I): 6.664 ----- ----- ----- ----- 0.837 RESID 150 (V): 8.210 ----- ----- ----- ----- 0.828 RESID 151 (F): -0.183 ----- ----- ----- ----- 0.171 RESID 152 (E): -3.634 ----- ----- ----- ----- 1.157 RESID 158 (V): 10.788 ----- ----- ----- ----- 0.848 RESID 159 (G): 0.035 ----- ----- ----- ----- -0.011 RESID 160 (E): 0.147 ----- ----- ----- ----- 0.033 RESID 162 (V): 4.522 ----- ----- ----- ----- -0.268 DATA CS_STAT_INFO N RMS: 4.058 ppm Count: 123 Average Difference: -0.282 +/- 4.065 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 123 Average Difference: -0.156 +/- 0.716 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 121.973 0.227 RESID 18 (S): H 8.786 8.786 8.565 0.221 RESID 19 (Y): N 115.700 115.700 119.186 -3.486 RESID 19 (Y): H 8.135 8.135 7.921 0.214 RESID 20 (D): N 126.400 126.400 125.784 0.616 RESID 20 (D): H 9.595 9.595 8.520 1.075 RESID 22 (T): N 113.200 113.200 113.588 -0.388 RESID 22 (T): H 8.875 8.875 7.996 0.879 RESID 23 (L): N 122.800 122.800 124.613 -1.813 RESID 23 (L): H 6.765 6.765 8.021 -1.256 RESID 26 (D): N 123.500 123.500 117.556 5.944 RESID 26 (D): H 9.395 9.395 7.631 1.764 RESID 27 (H): N 116.900 116.900 115.483 1.417 RESID 27 (H): H 7.965 7.965 8.232 -0.267 RESID 28 (I): N 113.200 113.200 118.083 -4.883 RESID 28 (I): H 8.115 8.115 7.800 0.315 RESID 29 (K): N 123.200 123.200 128.860 -5.660 RESID 29 (K): H 8.610 8.610 8.468 0.142 RESID 30 (V): N 122.300 122.300 115.362 6.938 RESID 30 (V): H 8.130 8.130 7.409 0.721 RESID 31 (Y): N 124.000 124.000 121.658 2.342 RESID 31 (Y): H 8.520 8.520 7.668 0.852 RESID 32 (S): N 117.600 117.600 120.156 -2.556 RESID 32 (S): H 7.295 7.295 8.464 -1.169 RESID 33 (R): N 125.000 125.000 119.361 5.639 RESID 33 (R): H 9.485 9.485 7.875 1.610 RESID 34 (T): N 119.400 119.400 115.112 4.288 RESID 34 (T): H 9.235 9.235 8.201 1.034 RESID 35 (L): N 126.200 126.200 123.256 2.944 RESID 35 (L): H 9.510 9.510 7.860 1.650 RESID 36 (F): N 124.000 124.000 122.827 1.173 RESID 36 (F): H 8.820 8.820 9.321 -0.501 RESID 37 (I): N 127.200 127.200 119.789 7.411 RESID 37 (I): H 8.260 8.260 8.621 -0.361 RESID 38 (G): N 112.400 112.400 108.657 3.743 RESID 38 (G): H 8.670 8.670 8.467 0.203 RESID 39 (G): N 108.300 108.300 107.861 0.439 RESID 39 (G): H 8.360 8.360 8.105 0.255 RESID 40 (V): N 121.200 121.200 117.875 3.325 RESID 40 (V): H 7.380 7.380 7.324 0.056 RESID 42 (L): N 120.800 120.800 118.309 2.491 RESID 42 (L): H 8.225 8.225 7.362 0.863 RESID 43 (N): N 112.300 112.300 120.972 -8.672 RESID 43 (N): H 7.980 7.980 8.768 -0.788 RESID 44 (M): N 122.000 122.000 117.978 4.022 RESID 44 (M): H 7.470 7.470 7.939 -0.469 RESID 45 (K): N 124.100 124.100 120.334 3.766 RESID 45 (K): H 8.945 8.945 8.006 0.939 RESID 46 (E): N 122.400 122.400 126.960 -4.560 RESID 46 (E): H 9.985 9.985 8.968 1.017 RESID 47 (W): N 115.200 115.200 117.472 -2.272 RESID 47 (W): H 7.840 7.840 7.806 0.034 RESID 48 (D): N 118.900 118.900 119.522 -0.622 RESID 48 (D): H 6.700 6.700 7.795 -1.095 RESID 49 (L): N 120.300 120.300 119.973 0.327 RESID 49 (L): H 7.555 7.555 7.523 0.032 RESID 50 (A): N 118.800 118.800 121.134 -2.334 RESID 50 (A): H 7.705 7.705 7.586 0.119 RESID 51 (N): N 115.900 115.900 115.054 0.846 RESID 51 (N): H 7.805 7.805 7.902 -0.097 RESID 52 (V): N 116.000 116.000 113.102 2.898 RESID 52 (V): H 7.855 7.855 7.339 0.516 RESID 53 (L): N 116.700 116.700 119.701 -3.001 RESID 53 (L): H 6.925 6.925 7.485 -0.560 RESID 54 (K): N 122.400 122.400 120.438 1.962 RESID 54 (K): H 7.120 7.120 7.306 -0.186 RESID 56 (F): N 113.000 113.000 111.942 1.058 RESID 56 (F): H 8.285 8.285 7.100 1.185 RESID 57 (A): N 119.300 119.300 121.875 -2.575 RESID 57 (A): H 8.155 8.155 6.938 1.217 RESID 58 (E): N 119.300 119.300 118.699 0.601 RESID 58 (E): H 8.130 8.130 8.873 -0.743 RESID 59 (V): N 124.200 124.200 120.819 3.381 RESID 59 (V): H 7.800 7.800 7.508 0.292 RESID 60 (Q): N 130.300 130.300 126.533 3.767 RESID 60 (Q): H 8.720 8.720 8.674 0.046 RESID 61 (S): N 111.000 111.000 115.932 -4.932 RESID 61 (S): H 7.560 7.560 7.620 -0.060 RESID 62 (V): N 121.900 121.900 124.207 -2.307 RESID 62 (V): H 8.310 8.310 8.350 -0.040 RESID 63 (I): N 127.700 127.700 122.342 5.358 RESID 63 (I): H 8.735 8.735 8.417 0.318 RESID 64 (L): N 130.400 130.400 124.801 5.599 RESID 64 (L): H 9.160 9.160 8.718 0.442 RESID 69 (K): N 116.400 116.400 118.475 -2.075 RESID 69 (K): H 7.665 7.665 8.122 -0.457 RESID 70 (H): N 113.800 113.800 116.307 -2.507 RESID 70 (H): H 7.510 7.510 7.537 -0.027 RESID 71 (A): N 120.500 120.500 125.694 -5.194 RESID 71 (A): H 8.745 8.745 8.607 0.138 RESID 72 (F): N 118.100 118.100 122.457 -4.357 RESID 72 (F): H 8.685 8.685 8.590 0.095 RESID 73 (V): N 125.900 125.900 119.433 6.467 RESID 73 (V): H 9.425 9.425 8.610 0.815 RESID 74 (K): N 129.700 129.700 122.365 7.335 RESID 74 (K): H 8.725 8.725 7.907 0.818 RESID 75 (V): N 118.800 118.800 119.630 -0.830 RESID 75 (V): H 8.385 8.385 8.421 -0.036 RESID 76 (Y): N 114.800 114.800 123.373 -8.573 RESID 76 (Y): H 6.995 6.995 8.581 -1.586 RESID 77 (S): N 107.200 107.200 113.152 -5.952 RESID 77 (S): H 7.150 7.150 7.353 -0.203 RESID 78 (R): N 124.900 124.900 122.301 2.599 RESID 78 (R): H 9.225 9.225 7.900 1.325 RESID 79 (H): N 119.900 119.900 116.683 3.217 RESID 79 (H): H 9.105 9.105 8.251 0.854 RESID 80 (E): N 118.200 118.200 119.082 -0.882 RESID 80 (E): H 7.690 7.690 7.689 0.001 RESID 81 (A): N 123.500 123.500 122.953 0.547 RESID 81 (A): H 7.695 7.695 7.110 0.585 RESID 82 (E): N 116.400 116.400 118.191 -1.791 RESID 82 (E): H 8.450 8.450 7.649 0.801 RESID 83 (N): N 118.500 118.500 117.543 0.957 RESID 83 (N): H 7.835 7.835 7.463 0.372 RESID 84 (V): N 118.300 118.300 120.982 -2.682 RESID 84 (V): H 7.785 7.785 7.372 0.413 RESID 85 (L): N 119.400 119.400 117.532 1.868 RESID 85 (L): H 7.590 7.590 7.490 0.100 RESID 86 (Q): N 113.600 113.600 117.726 -4.126 RESID 86 (Q): H 7.985 7.985 7.522 0.463 RESID 87 (N): N 112.000 112.000 116.451 -4.451 RESID 87 (N): H 7.545 7.545 7.474 0.071 RESID 88 (F): N 121.900 121.900 118.301 3.599 RESID 88 (F): H 8.265 8.265 8.320 -0.055 RESID 89 (N): N 126.900 126.900 116.057 10.843 RESID 89 (N): H 8.515 8.515 8.040 0.475 RESID 90 (K): N 119.900 119.900 119.034 0.866 RESID 90 (K): H 7.655 7.655 7.609 0.046 RESID 91 (D): N 115.600 115.600 119.668 -4.068 RESID 91 (D): H 8.050 8.050 7.857 0.193 RESID 92 (G): N 108.400 108.400 108.470 -0.070 RESID 92 (G): H 7.425 7.425 8.160 -0.735 RESID 93 (A): N 122.000 122.000 121.434 0.566 RESID 93 (A): H 7.545 7.545 8.042 -0.497 RESID 94 (L): N 115.600 115.600 122.615 -7.015 RESID 94 (L): H 8.455 8.455 8.268 0.187 RESID 96 (L): N 115.700 115.700 120.748 -5.048 RESID 96 (L): H 5.775 5.775 7.444 -1.669 RESID 97 (R): N 123.300 123.300 125.302 -2.002 RESID 97 (R): H 8.290 8.290 8.854 -0.564 RESID 98 (T): N 120.000 120.000 120.783 -0.783 RESID 98 (T): H 8.280 8.280 8.252 0.028 RESID 99 (R): N 122.300 122.300 124.580 -2.280 RESID 99 (R): H 9.005 9.005 9.156 -0.151 RESID 100 (W): N 120.100 120.100 121.484 -1.384 RESID 100 (W): H 8.325 8.325 7.973 0.352 RESID 101 (G): N 107.300 107.300 110.236 -2.936 RESID 101 (G): H 8.940 8.940 8.905 0.035 RESID 102 (V): N 119.800 119.800 120.725 -0.925 RESID 102 (V): H 8.130 8.130 8.324 -0.194 RESID 103 (G): N 117.200 117.200 112.573 4.627 RESID 103 (G): H 9.440 9.440 7.756 1.684 RESID 104 (F): N 120.600 120.600 120.685 -0.085 RESID 104 (F): H 7.280 7.280 8.369 -1.089 RESID 105 (G): N 117.100 117.100 109.514 7.586 RESID 105 (G): H 8.565 8.565 8.063 0.502 RESID 109 (C): N 115.300 115.300 117.034 -1.734 RESID 109 (C): H 6.915 6.915 7.996 -1.081 RESID 110 (C): N 119.000 119.000 121.039 -2.039 RESID 110 (C): H 7.130 7.130 7.574 -0.444 RESID 111 (D): N 128.800 128.800 120.740 8.060 RESID 111 (D): H 8.245 8.245 8.449 -0.204 RESID 112 (Y): N 124.400 124.400 121.628 2.772 RESID 112 (Y): H 8.425 8.425 8.996 -0.571 RESID 113 (Q): N 117.900 117.900 115.745 2.155 RESID 113 (Q): H 8.065 8.065 8.340 -0.275 RESID 114 (H): N 114.200 114.200 116.836 -2.636 RESID 114 (H): H 6.925 6.925 8.162 -1.237 RESID 115 (G): N 109.200 109.200 107.455 1.745 RESID 115 (G): H 8.430 8.430 7.504 0.926 RESID 116 (Y): N 115.800 115.800 123.401 -7.601 RESID 116 (Y): H 6.695 6.695 7.376 -0.681 RESID 117 (S): N 116.200 116.200 116.120 0.080 RESID 117 (S): H 8.745 8.745 7.641 1.104 RESID 118 (I): N 126.500 126.500 123.181 3.319 RESID 118 (I): H 7.560 7.560 8.241 -0.681 RESID 121 (M): N 124.000 124.000 116.468 7.532 RESID 121 (M): H 8.885 8.885 7.935 0.950 RESID 122 (H): N 113.700 113.700 115.272 -1.572 RESID 122 (H): H 7.855 7.855 7.523 0.332 RESID 123 (R): N 117.500 117.500 121.397 -3.897 RESID 123 (R): H 7.320 7.320 7.713 -0.394 RESID 124 (L): N 119.300 119.300 114.340 4.960 RESID 124 (L): H 7.120 7.120 7.978 -0.858 RESID 125 (T): N 116.000 116.000 114.866 1.134 RESID 125 (T): H 9.485 9.485 7.596 1.889 RESID 126 (D): N 121.700 121.700 123.898 -2.198 RESID 126 (D): H 8.750 8.750 7.643 1.107 RESID 127 (A): N 123.300 123.300 119.436 3.864 RESID 127 (A): H 8.105 8.105 7.511 0.594 RESID 128 (D): N 118.700 118.700 118.456 0.244 RESID 128 (D): H 7.675 7.675 7.757 -0.082 RESID 129 (K): N 120.100 120.100 119.455 0.645 RESID 129 (K): H 7.985 7.985 7.510 0.475 RESID 130 (K): N 121.500 121.500 120.263 1.237 RESID 130 (K): H 7.705 7.705 7.470 0.235 RESID 131 (W): N 122.200 122.200 118.357 3.843 RESID 131 (W): H 8.905 8.905 7.463 1.442 RESID 132 (S): N 111.800 111.800 113.637 -1.837 RESID 132 (S): H 7.880 7.880 7.769 0.111 RESID 133 (V): N 110.900 110.900 118.304 -7.404 RESID 133 (V): H 6.685 6.685 7.529 -0.844 RESID 134 (S): N 112.900 112.900 117.413 -4.513 RESID 134 (S): H 7.495 7.495 7.572 -0.077 RESID 135 (A): N 125.800 125.800 121.653 4.147 RESID 135 (A): H 7.735 7.735 8.050 -0.315 RESID 136 (Q): N 118.500 118.500 117.732 0.768 RESID 136 (Q): H 8.825 8.825 7.693 1.132 RESID 137 (W): N 120.200 120.200 120.149 0.051 RESID 137 (W): H 8.385 8.385 8.209 0.176 RESID 138 (G): N 107.300 107.300 107.611 -0.311 RESID 138 (G): H 8.400 8.400 7.406 0.994 RESID 139 (G): N 101.600 101.600 107.846 -6.246 RESID 139 (G): H 8.400 8.400 8.247 0.153 RESID 140 (T): N 107.900 107.900 113.577 -5.677 RESID 140 (T): H 8.495 8.495 8.336 0.159 RESID 141 (S): N 120.200 120.200 112.893 7.307 RESID 141 (S): H 9.350 9.350 8.377 0.973 RESID 142 (G): N 105.800 105.800 109.888 -4.088 RESID 142 (G): H 7.880 7.880 7.759 0.121 RESID 143 (Q): N 123.100 123.100 117.067 6.033 RESID 143 (Q): H 7.350 7.350 8.180 -0.830 RESID 145 (L): N 118.500 118.500 110.406 8.094 RESID 145 (L): H 8.130 8.130 7.466 0.664 RESID 146 (V): N 116.600 116.600 115.100 1.500 RESID 146 (V): H 6.550 6.550 7.364 -0.814 RESID 147 (T): N 117.400 117.400 108.428 8.972 RESID 147 (T): H 8.355 8.355 7.885 0.470 RESID 148 (G): N 113.700 113.700 111.288 2.412 RESID 148 (G): H 8.970 8.970 7.756 1.214 RESID 149 (I): N 121.700 121.700 117.129 4.571 RESID 149 (I): H 7.865 7.865 7.510 0.355 RESID 150 (V): N 125.800 125.800 114.466 11.334 RESID 150 (V): H 8.120 8.120 7.612 0.508 RESID 151 (F): N 118.300 118.300 119.186 -0.886 RESID 151 (F): H 7.965 7.965 7.568 0.397 RESID 152 (E): N 118.100 118.100 122.759 -4.659 RESID 152 (E): H 9.530 9.530 8.752 0.778 RESID 158 (V): N 126.000 126.000 122.437 3.563 RESID 158 (V): H 8.200 8.200 8.122 0.078 RESID 159 (G): N 113.000 113.000 111.634 1.366 RESID 159 (G): H 8.440 8.440 8.593 -0.153 RESID 160 (E): N 120.700 120.700 119.487 1.213 RESID 160 (E): H 8.270 8.270 7.992 0.278 RESID 162 (V): N 120.000 120.000 118.192 1.808 RESID 162 (V): H 7.960 7.960 8.155 -0.195 N HA C CA CB H RESID 19 (Y): -3.486 ----- ----- ----- ----- 0.214 RESID 20 (D): 0.616 ----- ----- ----- ----- 1.075 RESID 22 (T): -0.388 ----- ----- ----- ----- 0.879 RESID 23 (L): -1.813 ----- ----- ----- ----- -1.256 RESID 26 (D): 5.944 ----- ----- ----- ----- 1.764 RESID 27 (H): 1.417 ----- ----- ----- ----- -0.267 RESID 28 (I): -4.883 ----- ----- ----- ----- 0.315 RESID 29 (K): -5.660 ----- ----- ----- ----- 0.142 RESID 30 (V): 6.938 ----- ----- ----- ----- 0.721 RESID 31 (Y): 2.342 ----- ----- ----- ----- 0.852 RESID 32 (S): -2.556 ----- ----- ----- ----- -1.169 RESID 33 (R): 5.639 ----- ----- ----- ----- 1.610 RESID 34 (T): 4.288 ----- ----- ----- ----- 1.034 RESID 35 (L): 2.944 ----- ----- ----- ----- 1.650 RESID 36 (F): 1.173 ----- ----- ----- ----- -0.501 RESID 37 (I): 7.411 ----- ----- ----- ----- -0.361 RESID 38 (G): 3.743 ----- ----- ----- ----- 0.203 RESID 39 (G): 0.439 ----- ----- ----- ----- 0.255 RESID 40 (V): 3.325 ----- ----- ----- ----- 0.056 RESID 42 (L): 2.491 ----- ----- ----- ----- 0.863 RESID 43 (N): -8.672 ----- ----- ----- ----- -0.788 RESID 44 (M): 4.022 ----- ----- ----- ----- -0.469 RESID 45 (K): 3.766 ----- ----- ----- ----- 0.939 RESID 46 (E): -4.560 ----- ----- ----- ----- 1.017 RESID 47 (W): -2.272 ----- ----- ----- ----- 0.034 RESID 48 (D): -0.622 ----- ----- ----- ----- -1.095 RESID 49 (L): 0.327 ----- ----- ----- ----- 0.032 RESID 50 (A): -2.334 ----- ----- ----- ----- 0.119 RESID 51 (N): 0.846 ----- ----- ----- ----- -0.097 RESID 52 (V): 2.898 ----- ----- ----- ----- 0.516 RESID 53 (L): -3.001 ----- ----- ----- ----- -0.560 RESID 54 (K): 1.962 ----- ----- ----- ----- -0.186 RESID 56 (F): 1.058 ----- ----- ----- ----- 1.185 RESID 57 (A): -2.575 ----- ----- ----- ----- 1.217 RESID 58 (E): 0.601 ----- ----- ----- ----- -0.743 RESID 59 (V): 3.381 ----- ----- ----- ----- 0.292 RESID 60 (Q): 3.767 ----- ----- ----- ----- 0.046 RESID 61 (S): -4.932 ----- ----- ----- ----- -0.060 RESID 62 (V): -2.307 ----- ----- ----- ----- -0.040 RESID 63 (I): 5.358 ----- ----- ----- ----- 0.318 RESID 64 (L): 5.599 ----- ----- ----- ----- 0.442 RESID 69 (K): -2.075 ----- ----- ----- ----- -0.457 RESID 70 (H): -2.507 ----- ----- ----- ----- -0.027 RESID 71 (A): -5.194 ----- ----- ----- ----- 0.138 RESID 72 (F): -4.357 ----- ----- ----- ----- 0.095 RESID 73 (V): 6.467 ----- ----- ----- ----- 0.815 RESID 74 (K): 7.335 ----- ----- ----- ----- 0.818 RESID 75 (V): -0.830 ----- ----- ----- ----- -0.036 RESID 76 (Y): -8.573 ----- ----- ----- ----- -1.586 RESID 77 (S): -5.952 ----- ----- ----- ----- -0.203 RESID 78 (R): 2.599 ----- ----- ----- ----- 1.325 RESID 79 (H): 3.217 ----- ----- ----- ----- 0.854 RESID 80 (E): -0.882 ----- ----- ----- ----- 0.001 RESID 81 (A): 0.547 ----- ----- ----- ----- 0.585 RESID 82 (E): -1.791 ----- ----- ----- ----- 0.801 RESID 83 (N): 0.957 ----- ----- ----- ----- 0.372 RESID 84 (V): -2.682 ----- ----- ----- ----- 0.413 RESID 85 (L): 1.868 ----- ----- ----- ----- 0.100 RESID 86 (Q): -4.126 ----- ----- ----- ----- 0.463 RESID 87 (N): -4.451 ----- ----- ----- ----- 0.071 RESID 88 (F): 3.599 ----- ----- ----- ----- -0.055 RESID 89 (N): 10.843 ----- ----- ----- ----- 0.475 RESID 90 (K): 0.866 ----- ----- ----- ----- 0.046 RESID 91 (D): -4.068 ----- ----- ----- ----- 0.193 RESID 92 (G): -0.070 ----- ----- ----- ----- -0.735 RESID 93 (A): 0.566 ----- ----- ----- ----- -0.497 RESID 94 (L): -7.015 ----- ----- ----- ----- 0.187 RESID 96 (L): -5.048 ----- ----- ----- ----- -1.669 RESID 97 (R): -2.002 ----- ----- ----- ----- -0.564 RESID 98 (T): -0.783 ----- ----- ----- ----- 0.028 RESID 99 (R): -2.280 ----- ----- ----- ----- -0.151 RESID 100 (W): -1.384 ----- ----- ----- ----- 0.352 RESID 101 (G): -2.936 ----- ----- ----- ----- 0.035 RESID 102 (V): -0.925 ----- ----- ----- ----- -0.194 RESID 103 (G): 4.627 ----- ----- ----- ----- 1.684 RESID 104 (F): -0.085 ----- ----- ----- ----- -1.089 RESID 105 (G): 7.586 ----- ----- ----- ----- 0.502 RESID 109 (C): -1.734 ----- ----- ----- ----- -1.081 RESID 110 (C): -2.039 ----- ----- ----- ----- -0.444 RESID 111 (D): 8.060 ----- ----- ----- ----- -0.204 RESID 112 (Y): 2.772 ----- ----- ----- ----- -0.571 RESID 113 (Q): 2.155 ----- ----- ----- ----- -0.275 RESID 114 (H): -2.636 ----- ----- ----- ----- -1.237 RESID 115 (G): 1.745 ----- ----- ----- ----- 0.926 RESID 116 (Y): -7.601 ----- ----- ----- ----- -0.681 RESID 117 (S): 0.080 ----- ----- ----- ----- 1.104 RESID 118 (I): 3.319 ----- ----- ----- ----- -0.681 RESID 121 (M): 7.532 ----- ----- ----- ----- 0.950 RESID 122 (H): -1.572 ----- ----- ----- ----- 0.332 RESID 123 (R): -3.897 ----- ----- ----- ----- -0.394 RESID 124 (L): 4.960 ----- ----- ----- ----- -0.858 RESID 125 (T): 1.134 ----- ----- ----- ----- 1.889 RESID 126 (D): -2.198 ----- ----- ----- ----- 1.107 RESID 127 (A): 3.864 ----- ----- ----- ----- 0.594 RESID 128 (D): 0.244 ----- ----- ----- ----- -0.082 RESID 129 (K): 0.645 ----- ----- ----- ----- 0.475 RESID 130 (K): 1.237 ----- ----- ----- ----- 0.235 RESID 131 (W): 3.843 ----- ----- ----- ----- 1.442 RESID 132 (S): -1.837 ----- ----- ----- ----- 0.111 RESID 133 (V): -7.404 ----- ----- ----- ----- -0.844 RESID 134 (S): -4.513 ----- ----- ----- ----- -0.077 RESID 135 (A): 4.147 ----- ----- ----- ----- -0.315 RESID 136 (Q): 0.768 ----- ----- ----- ----- 1.132 RESID 137 (W): 0.051 ----- ----- ----- ----- 0.176 RESID 138 (G): -0.311 ----- ----- ----- ----- 0.994 RESID 139 (G): -6.246 ----- ----- ----- ----- 0.153 RESID 140 (T): -5.677 ----- ----- ----- ----- 0.159 RESID 141 (S): 7.307 ----- ----- ----- ----- 0.973 RESID 142 (G): -4.088 ----- ----- ----- ----- 0.121 RESID 143 (Q): 6.033 ----- ----- ----- ----- -0.830 RESID 145 (L): 8.094 ----- ----- ----- ----- 0.664 RESID 146 (V): 1.500 ----- ----- ----- ----- -0.814 RESID 147 (T): 8.972 ----- ----- ----- ----- 0.470 RESID 148 (G): 2.412 ----- ----- ----- ----- 1.214 RESID 149 (I): 4.571 ----- ----- ----- ----- 0.355 RESID 150 (V): 11.334 ----- ----- ----- ----- 0.508 RESID 151 (F): -0.886 ----- ----- ----- ----- 0.397 RESID 152 (E): -4.659 ----- ----- ----- ----- 0.778 RESID 158 (V): 3.563 ----- ----- ----- ----- 0.078 RESID 159 (G): 1.366 ----- ----- ----- ----- -0.153 RESID 160 (E): 1.213 ----- ----- ----- ----- 0.278 RESID 162 (V): 1.808 ----- ----- ----- ----- -0.195 DATA CS_STAT_INFO N RMS: 4.203 ppm Count: 123 Average Difference: -0.496 +/- 4.191 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 123 Average Difference: -0.174 +/- 0.720 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 119.804 2.396 RESID 18 (S): H 8.786 8.786 8.082 0.704 RESID 19 (Y): N 115.700 115.700 122.674 -6.974 RESID 19 (Y): H 8.135 8.135 8.601 -0.466 RESID 20 (D): N 126.400 126.400 127.508 -1.108 RESID 20 (D): H 9.595 9.595 8.277 1.318 RESID 22 (T): N 113.200 113.200 113.909 -0.709 RESID 22 (T): H 8.875 8.875 7.546 1.329 RESID 23 (L): N 122.800 122.800 124.577 -1.777 RESID 23 (L): H 6.765 6.765 7.815 -1.050 RESID 26 (D): N 123.500 123.500 120.052 3.448 RESID 26 (D): H 9.395 9.395 7.967 1.428 RESID 27 (H): N 116.900 116.900 117.907 -1.007 RESID 27 (H): H 7.965 7.965 8.301 -0.336 RESID 28 (I): N 113.200 113.200 119.410 -6.210 RESID 28 (I): H 8.115 8.115 8.030 0.085 RESID 29 (K): N 123.200 123.200 121.153 2.047 RESID 29 (K): H 8.610 8.610 8.378 0.232 RESID 30 (V): N 122.300 122.300 119.485 2.815 RESID 30 (V): H 8.130 8.130 7.686 0.444 RESID 31 (Y): N 124.000 124.000 126.072 -2.072 RESID 31 (Y): H 8.520 8.520 8.672 -0.152 RESID 32 (S): N 117.600 117.600 116.935 0.665 RESID 32 (S): H 7.295 7.295 7.877 -0.582 RESID 33 (R): N 125.000 125.000 124.140 0.860 RESID 33 (R): H 9.485 9.485 8.572 0.913 RESID 34 (T): N 119.400 119.400 115.559 3.841 RESID 34 (T): H 9.235 9.235 8.074 1.161 RESID 35 (L): N 126.200 126.200 122.756 3.444 RESID 35 (L): H 9.510 9.510 7.945 1.565 RESID 36 (F): N 124.000 124.000 127.759 -3.759 RESID 36 (F): H 8.820 8.820 9.392 -0.572 RESID 37 (I): N 127.200 127.200 123.809 3.391 RESID 37 (I): H 8.260 8.260 8.003 0.257 RESID 38 (G): N 112.400 112.400 109.008 3.392 RESID 38 (G): H 8.670 8.670 8.295 0.375 RESID 39 (G): N 108.300 108.300 108.999 -0.699 RESID 39 (G): H 8.360 8.360 8.080 0.280 RESID 40 (V): N 121.200 121.200 116.665 4.535 RESID 40 (V): H 7.380 7.380 7.311 0.069 RESID 42 (L): N 120.800 120.800 121.053 -0.253 RESID 42 (L): H 8.225 8.225 7.730 0.495 RESID 43 (N): N 112.300 112.300 121.577 -9.277 RESID 43 (N): H 7.980 7.980 9.001 -1.021 RESID 44 (M): N 122.000 122.000 115.941 6.059 RESID 44 (M): H 7.470 7.470 7.779 -0.309 RESID 45 (K): N 124.100 124.100 119.856 4.244 RESID 45 (K): H 8.945 8.945 8.099 0.846 RESID 46 (E): N 122.400 122.400 125.510 -3.110 RESID 46 (E): H 9.985 9.985 8.876 1.109 RESID 47 (W): N 115.200 115.200 118.590 -3.390 RESID 47 (W): H 7.840 7.840 8.132 -0.292 RESID 48 (D): N 118.900 118.900 119.147 -0.247 RESID 48 (D): H 6.700 6.700 7.793 -1.093 RESID 49 (L): N 120.300 120.300 120.088 0.212 RESID 49 (L): H 7.555 7.555 7.585 -0.030 RESID 50 (A): N 118.800 118.800 121.119 -2.319 RESID 50 (A): H 7.705 7.705 7.557 0.148 RESID 51 (N): N 115.900 115.900 116.065 -0.165 RESID 51 (N): H 7.805 7.805 7.726 0.079 RESID 52 (V): N 116.000 116.000 113.945 2.055 RESID 52 (V): H 7.855 7.855 7.378 0.477 RESID 53 (L): N 116.700 116.700 119.933 -3.233 RESID 53 (L): H 6.925 6.925 7.348 -0.423 RESID 54 (K): N 122.400 122.400 121.615 0.785 RESID 54 (K): H 7.120 7.120 7.519 -0.399 RESID 56 (F): N 113.000 113.000 116.872 -3.872 RESID 56 (F): H 8.285 8.285 7.905 0.380 RESID 57 (A): N 119.300 119.300 116.690 2.610 RESID 57 (A): H 8.155 8.155 7.215 0.940 RESID 58 (E): N 119.300 119.300 119.793 -0.493 RESID 58 (E): H 8.130 8.130 8.583 -0.453 RESID 59 (V): N 124.200 124.200 121.232 2.968 RESID 59 (V): H 7.800 7.800 7.484 0.316 RESID 60 (Q): N 130.300 130.300 125.952 4.348 RESID 60 (Q): H 8.720 8.720 8.460 0.260 RESID 61 (S): N 111.000 111.000 116.609 -5.609 RESID 61 (S): H 7.560 7.560 7.689 -0.129 RESID 62 (V): N 121.900 121.900 125.636 -3.736 RESID 62 (V): H 8.310 8.310 8.595 -0.285 RESID 63 (I): N 127.700 127.700 128.891 -1.191 RESID 63 (I): H 8.735 8.735 9.302 -0.567 RESID 64 (L): N 130.400 130.400 129.660 0.740 RESID 64 (L): H 9.160 9.160 8.489 0.671 RESID 69 (K): N 116.400 116.400 116.278 0.122 RESID 69 (K): H 7.665 7.665 8.193 -0.528 RESID 70 (H): N 113.800 113.800 118.128 -4.328 RESID 70 (H): H 7.510 7.510 7.662 -0.152 RESID 71 (A): N 120.500 120.500 123.018 -2.518 RESID 71 (A): H 8.745 8.745 7.581 1.164 RESID 72 (F): N 118.100 118.100 124.835 -6.735 RESID 72 (F): H 8.685 8.685 9.118 -0.433 RESID 73 (V): N 125.900 125.900 120.392 5.508 RESID 73 (V): H 9.425 9.425 8.449 0.976 RESID 74 (K): N 129.700 129.700 122.467 7.233 RESID 74 (K): H 8.725 8.725 8.325 0.400 RESID 75 (V): N 118.800 118.800 117.283 1.517 RESID 75 (V): H 8.385 8.385 8.295 0.090 RESID 76 (Y): N 114.800 114.800 119.736 -4.936 RESID 76 (Y): H 6.995 6.995 8.700 -1.705 RESID 77 (S): N 107.200 107.200 113.901 -6.701 RESID 77 (S): H 7.150 7.150 7.548 -0.398 RESID 78 (R): N 124.900 124.900 125.988 -1.088 RESID 78 (R): H 9.225 9.225 8.901 0.324 RESID 79 (H): N 119.900 119.900 116.230 3.670 RESID 79 (H): H 9.105 9.105 7.609 1.496 RESID 80 (E): N 118.200 118.200 119.749 -1.549 RESID 80 (E): H 7.690 7.690 7.471 0.219 RESID 81 (A): N 123.500 123.500 122.264 1.236 RESID 81 (A): H 7.695 7.695 7.270 0.425 RESID 82 (E): N 116.400 116.400 116.861 -0.461 RESID 82 (E): H 8.450 8.450 7.599 0.851 RESID 83 (N): N 118.500 118.500 116.853 1.647 RESID 83 (N): H 7.835 7.835 7.467 0.368 RESID 84 (V): N 118.300 118.300 121.087 -2.787 RESID 84 (V): H 7.785 7.785 7.133 0.652 RESID 85 (L): N 119.400 119.400 117.229 2.171 RESID 85 (L): H 7.590 7.590 7.429 0.161 RESID 86 (Q): N 113.600 113.600 117.923 -4.323 RESID 86 (Q): H 7.985 7.985 7.595 0.390 RESID 87 (N): N 112.000 112.000 118.344 -6.344 RESID 87 (N): H 7.545 7.545 7.419 0.126 RESID 88 (F): N 121.900 121.900 114.319 7.581 RESID 88 (F): H 8.265 8.265 7.174 1.091 RESID 89 (N): N 126.900 126.900 116.321 10.579 RESID 89 (N): H 8.515 8.515 7.449 1.066 RESID 90 (K): N 119.900 119.900 119.485 0.415 RESID 90 (K): H 7.655 7.655 7.583 0.072 RESID 91 (D): N 115.600 115.600 119.951 -4.351 RESID 91 (D): H 8.050 8.050 7.795 0.255 RESID 92 (G): N 108.400 108.400 107.539 0.861 RESID 92 (G): H 7.425 7.425 8.542 -1.117 RESID 93 (A): N 122.000 122.000 122.160 -0.160 RESID 93 (A): H 7.545 7.545 7.822 -0.277 RESID 94 (L): N 115.600 115.600 119.840 -4.240 RESID 94 (L): H 8.455 8.455 7.984 0.471 RESID 96 (L): N 115.700 115.700 117.356 -1.656 RESID 96 (L): H 5.775 5.775 7.016 -1.241 RESID 97 (R): N 123.300 123.300 122.554 0.746 RESID 97 (R): H 8.290 8.290 8.226 0.064 RESID 98 (T): N 120.000 120.000 115.281 4.719 RESID 98 (T): H 8.280 8.280 8.330 -0.050 RESID 99 (R): N 122.300 122.300 124.053 -1.753 RESID 99 (R): H 9.005 9.005 8.981 0.024 RESID 100 (W): N 120.100 120.100 121.686 -1.586 RESID 100 (W): H 8.325 8.325 8.364 -0.039 RESID 101 (G): N 107.300 107.300 107.578 -0.278 RESID 101 (G): H 8.940 8.940 8.387 0.553 RESID 102 (V): N 119.800 119.800 119.087 0.713 RESID 102 (V): H 8.130 8.130 8.250 -0.120 RESID 103 (G): N 117.200 117.200 114.079 3.121 RESID 103 (G): H 9.440 9.440 8.137 1.303 RESID 104 (F): N 120.600 120.600 123.503 -2.903 RESID 104 (F): H 7.280 7.280 8.286 -1.006 RESID 105 (G): N 117.100 117.100 110.102 6.998 RESID 105 (G): H 8.565 8.565 6.770 1.795 RESID 109 (C): N 115.300 115.300 118.154 -2.854 RESID 109 (C): H 6.915 6.915 7.948 -1.033 RESID 110 (C): N 119.000 119.000 120.612 -1.612 RESID 110 (C): H 7.130 7.130 7.571 -0.441 RESID 111 (D): N 128.800 128.800 123.151 5.649 RESID 111 (D): H 8.245 8.245 8.340 -0.095 RESID 112 (Y): N 124.400 124.400 122.685 1.715 RESID 112 (Y): H 8.425 8.425 8.641 -0.216 RESID 113 (Q): N 117.900 117.900 116.302 1.598 RESID 113 (Q): H 8.065 8.065 8.629 -0.564 RESID 114 (H): N 114.200 114.200 116.681 -2.481 RESID 114 (H): H 6.925 6.925 8.005 -1.080 RESID 115 (G): N 109.200 109.200 107.574 1.626 RESID 115 (G): H 8.430 8.430 7.990 0.440 RESID 116 (Y): N 115.800 115.800 124.645 -8.845 RESID 116 (Y): H 6.695 6.695 7.969 -1.274 RESID 117 (S): N 116.200 116.200 116.319 -0.119 RESID 117 (S): H 8.745 8.745 7.555 1.190 RESID 118 (I): N 126.500 126.500 122.903 3.597 RESID 118 (I): H 7.560 7.560 8.277 -0.717 RESID 121 (M): N 124.000 124.000 116.601 7.399 RESID 121 (M): H 8.885 8.885 8.032 0.853 RESID 122 (H): N 113.700 113.700 121.101 -7.401 RESID 122 (H): H 7.855 7.855 7.888 -0.033 RESID 123 (R): N 117.500 117.500 117.055 0.445 RESID 123 (R): H 7.320 7.320 7.825 -0.505 RESID 124 (L): N 119.300 119.300 121.325 -2.025 RESID 124 (L): H 7.120 7.120 7.499 -0.379 RESID 125 (T): N 116.000 116.000 113.187 2.813 RESID 125 (T): H 9.485 9.485 7.664 1.821 RESID 126 (D): N 121.700 121.700 122.698 -0.998 RESID 126 (D): H 8.750 8.750 7.545 1.206 RESID 127 (A): N 123.300 123.300 119.043 4.257 RESID 127 (A): H 8.105 8.105 7.329 0.776 RESID 128 (D): N 118.700 118.700 115.999 2.701 RESID 128 (D): H 7.675 7.675 7.642 0.033 RESID 129 (K): N 120.100 120.100 119.224 0.876 RESID 129 (K): H 7.985 7.985 7.456 0.529 RESID 130 (K): N 121.500 121.500 119.368 2.132 RESID 130 (K): H 7.705 7.705 7.380 0.325 RESID 131 (W): N 122.200 122.200 119.806 2.394 RESID 131 (W): H 8.905 8.905 7.385 1.520 RESID 132 (S): N 111.800 111.800 112.395 -0.595 RESID 132 (S): H 7.880 7.880 7.779 0.101 RESID 133 (V): N 110.900 110.900 118.362 -7.462 RESID 133 (V): H 6.685 6.685 7.125 -0.440 RESID 134 (S): N 112.900 112.900 116.700 -3.800 RESID 134 (S): H 7.495 7.495 7.574 -0.079 RESID 135 (A): N 125.800 125.800 122.220 3.580 RESID 135 (A): H 7.735 7.735 7.897 -0.162 RESID 136 (Q): N 118.500 118.500 118.876 -0.376 RESID 136 (Q): H 8.825 8.825 7.654 1.171 RESID 137 (W): N 120.200 120.200 121.300 -1.100 RESID 137 (W): H 8.385 8.385 8.338 0.047 RESID 138 (G): N 107.300 107.300 107.228 0.072 RESID 138 (G): H 8.400 8.400 7.364 1.036 RESID 139 (G): N 101.600 101.600 105.593 -3.993 RESID 139 (G): H 8.400 8.400 8.179 0.221 RESID 140 (T): N 107.900 107.900 113.826 -5.926 RESID 140 (T): H 8.495 8.495 8.222 0.273 RESID 141 (S): N 120.200 120.200 115.902 4.298 RESID 141 (S): H 9.350 9.350 8.568 0.782 RESID 142 (G): N 105.800 105.800 107.542 -1.742 RESID 142 (G): H 7.880 7.880 8.153 -0.273 RESID 143 (Q): N 123.100 123.100 118.220 4.880 RESID 143 (Q): H 7.350 7.350 7.526 -0.176 RESID 145 (L): N 118.500 118.500 114.505 3.995 RESID 145 (L): H 8.130 8.130 7.722 0.408 RESID 146 (V): N 116.600 116.600 111.651 4.949 RESID 146 (V): H 6.550 6.550 7.182 -0.632 RESID 147 (T): N 117.400 117.400 108.571 8.829 RESID 147 (T): H 8.355 8.355 7.452 0.903 RESID 148 (G): N 113.700 113.700 110.494 3.206 RESID 148 (G): H 8.970 8.970 7.972 0.998 RESID 149 (I): N 121.700 121.700 121.093 0.607 RESID 149 (I): H 7.865 7.865 7.633 0.232 RESID 150 (V): N 125.800 125.800 119.612 6.188 RESID 150 (V): H 8.120 8.120 8.290 -0.170 RESID 151 (F): N 118.300 118.300 121.002 -2.702 RESID 151 (F): H 7.965 7.965 7.768 0.197 RESID 152 (E): N 118.100 118.100 121.974 -3.874 RESID 152 (E): H 9.530 9.530 8.509 1.021 RESID 158 (V): N 126.000 126.000 116.752 9.248 RESID 158 (V): H 8.200 8.200 7.567 0.633 RESID 159 (G): N 113.000 113.000 112.408 0.592 RESID 159 (G): H 8.440 8.440 8.428 0.012 RESID 160 (E): N 120.700 120.700 119.194 1.506 RESID 160 (E): H 8.270 8.270 9.064 -0.794 RESID 162 (V): N 120.000 120.000 118.074 1.926 RESID 162 (V): H 7.960 7.960 8.276 -0.316 N HA C CA CB H RESID 19 (Y): -6.974 ----- ----- ----- ----- -0.466 RESID 20 (D): -1.108 ----- ----- ----- ----- 1.318 RESID 22 (T): -0.709 ----- ----- ----- ----- 1.329 RESID 23 (L): -1.777 ----- ----- ----- ----- -1.050 RESID 26 (D): 3.448 ----- ----- ----- ----- 1.428 RESID 27 (H): -1.007 ----- ----- ----- ----- -0.336 RESID 28 (I): -6.210 ----- ----- ----- ----- 0.085 RESID 29 (K): 2.047 ----- ----- ----- ----- 0.232 RESID 30 (V): 2.815 ----- ----- ----- ----- 0.444 RESID 31 (Y): -2.072 ----- ----- ----- ----- -0.152 RESID 32 (S): 0.665 ----- ----- ----- ----- -0.582 RESID 33 (R): 0.860 ----- ----- ----- ----- 0.913 RESID 34 (T): 3.841 ----- ----- ----- ----- 1.161 RESID 35 (L): 3.444 ----- ----- ----- ----- 1.565 RESID 36 (F): -3.759 ----- ----- ----- ----- -0.572 RESID 37 (I): 3.391 ----- ----- ----- ----- 0.257 RESID 38 (G): 3.392 ----- ----- ----- ----- 0.375 RESID 39 (G): -0.699 ----- ----- ----- ----- 0.280 RESID 40 (V): 4.535 ----- ----- ----- ----- 0.069 RESID 42 (L): -0.253 ----- ----- ----- ----- 0.495 RESID 43 (N): -9.277 ----- ----- ----- ----- -1.021 RESID 44 (M): 6.059 ----- ----- ----- ----- -0.309 RESID 45 (K): 4.244 ----- ----- ----- ----- 0.846 RESID 46 (E): -3.110 ----- ----- ----- ----- 1.109 RESID 47 (W): -3.390 ----- ----- ----- ----- -0.292 RESID 48 (D): -0.247 ----- ----- ----- ----- -1.093 RESID 49 (L): 0.212 ----- ----- ----- ----- -0.030 RESID 50 (A): -2.319 ----- ----- ----- ----- 0.148 RESID 51 (N): -0.165 ----- ----- ----- ----- 0.079 RESID 52 (V): 2.055 ----- ----- ----- ----- 0.477 RESID 53 (L): -3.233 ----- ----- ----- ----- -0.423 RESID 54 (K): 0.785 ----- ----- ----- ----- -0.399 RESID 56 (F): -3.872 ----- ----- ----- ----- 0.380 RESID 57 (A): 2.610 ----- ----- ----- ----- 0.940 RESID 58 (E): -0.493 ----- ----- ----- ----- -0.453 RESID 59 (V): 2.968 ----- ----- ----- ----- 0.316 RESID 60 (Q): 4.348 ----- ----- ----- ----- 0.260 RESID 61 (S): -5.609 ----- ----- ----- ----- -0.129 RESID 62 (V): -3.736 ----- ----- ----- ----- -0.285 RESID 63 (I): -1.191 ----- ----- ----- ----- -0.567 RESID 64 (L): 0.740 ----- ----- ----- ----- 0.671 RESID 69 (K): 0.122 ----- ----- ----- ----- -0.528 RESID 70 (H): -4.328 ----- ----- ----- ----- -0.152 RESID 71 (A): -2.518 ----- ----- ----- ----- 1.164 RESID 72 (F): -6.735 ----- ----- ----- ----- -0.433 RESID 73 (V): 5.508 ----- ----- ----- ----- 0.976 RESID 74 (K): 7.233 ----- ----- ----- ----- 0.400 RESID 75 (V): 1.517 ----- ----- ----- ----- 0.090 RESID 76 (Y): -4.936 ----- ----- ----- ----- -1.705 RESID 77 (S): -6.701 ----- ----- ----- ----- -0.398 RESID 78 (R): -1.088 ----- ----- ----- ----- 0.324 RESID 79 (H): 3.670 ----- ----- ----- ----- 1.496 RESID 80 (E): -1.549 ----- ----- ----- ----- 0.219 RESID 81 (A): 1.236 ----- ----- ----- ----- 0.425 RESID 82 (E): -0.461 ----- ----- ----- ----- 0.851 RESID 83 (N): 1.647 ----- ----- ----- ----- 0.368 RESID 84 (V): -2.787 ----- ----- ----- ----- 0.652 RESID 85 (L): 2.171 ----- ----- ----- ----- 0.161 RESID 86 (Q): -4.323 ----- ----- ----- ----- 0.390 RESID 87 (N): -6.344 ----- ----- ----- ----- 0.126 RESID 88 (F): 7.581 ----- ----- ----- ----- 1.091 RESID 89 (N): 10.579 ----- ----- ----- ----- 1.066 RESID 90 (K): 0.415 ----- ----- ----- ----- 0.072 RESID 91 (D): -4.351 ----- ----- ----- ----- 0.255 RESID 92 (G): 0.861 ----- ----- ----- ----- -1.117 RESID 93 (A): -0.160 ----- ----- ----- ----- -0.277 RESID 94 (L): -4.240 ----- ----- ----- ----- 0.471 RESID 96 (L): -1.656 ----- ----- ----- ----- -1.241 RESID 97 (R): 0.746 ----- ----- ----- ----- 0.064 RESID 98 (T): 4.719 ----- ----- ----- ----- -0.050 RESID 99 (R): -1.753 ----- ----- ----- ----- 0.024 RESID 100 (W): -1.586 ----- ----- ----- ----- -0.039 RESID 101 (G): -0.278 ----- ----- ----- ----- 0.553 RESID 102 (V): 0.713 ----- ----- ----- ----- -0.120 RESID 103 (G): 3.121 ----- ----- ----- ----- 1.303 RESID 104 (F): -2.903 ----- ----- ----- ----- -1.006 RESID 105 (G): 6.998 ----- ----- ----- ----- 1.795 RESID 109 (C): -2.854 ----- ----- ----- ----- -1.033 RESID 110 (C): -1.612 ----- ----- ----- ----- -0.441 RESID 111 (D): 5.649 ----- ----- ----- ----- -0.095 RESID 112 (Y): 1.715 ----- ----- ----- ----- -0.216 RESID 113 (Q): 1.598 ----- ----- ----- ----- -0.564 RESID 114 (H): -2.481 ----- ----- ----- ----- -1.080 RESID 115 (G): 1.626 ----- ----- ----- ----- 0.440 RESID 116 (Y): -8.845 ----- ----- ----- ----- -1.274 RESID 117 (S): -0.119 ----- ----- ----- ----- 1.190 RESID 118 (I): 3.597 ----- ----- ----- ----- -0.717 RESID 121 (M): 7.399 ----- ----- ----- ----- 0.853 RESID 122 (H): -7.401 ----- ----- ----- ----- -0.033 RESID 123 (R): 0.445 ----- ----- ----- ----- -0.505 RESID 124 (L): -2.025 ----- ----- ----- ----- -0.379 RESID 125 (T): 2.813 ----- ----- ----- ----- 1.821 RESID 126 (D): -0.998 ----- ----- ----- ----- 1.206 RESID 127 (A): 4.257 ----- ----- ----- ----- 0.776 RESID 128 (D): 2.701 ----- ----- ----- ----- 0.033 RESID 129 (K): 0.876 ----- ----- ----- ----- 0.529 RESID 130 (K): 2.132 ----- ----- ----- ----- 0.325 RESID 131 (W): 2.394 ----- ----- ----- ----- 1.520 RESID 132 (S): -0.595 ----- ----- ----- ----- 0.101 RESID 133 (V): -7.462 ----- ----- ----- ----- -0.440 RESID 134 (S): -3.800 ----- ----- ----- ----- -0.079 RESID 135 (A): 3.580 ----- ----- ----- ----- -0.162 RESID 136 (Q): -0.376 ----- ----- ----- ----- 1.171 RESID 137 (W): -1.100 ----- ----- ----- ----- 0.047 RESID 138 (G): 0.072 ----- ----- ----- ----- 1.036 RESID 139 (G): -3.993 ----- ----- ----- ----- 0.221 RESID 140 (T): -5.926 ----- ----- ----- ----- 0.273 RESID 141 (S): 4.298 ----- ----- ----- ----- 0.782 RESID 142 (G): -1.742 ----- ----- ----- ----- -0.273 RESID 143 (Q): 4.880 ----- ----- ----- ----- -0.176 RESID 145 (L): 3.995 ----- ----- ----- ----- 0.408 RESID 146 (V): 4.949 ----- ----- ----- ----- -0.632 RESID 147 (T): 8.829 ----- ----- ----- ----- 0.903 RESID 148 (G): 3.206 ----- ----- ----- ----- 0.998 RESID 149 (I): 0.607 ----- ----- ----- ----- 0.232 RESID 150 (V): 6.188 ----- ----- ----- ----- -0.170 RESID 151 (F): -2.702 ----- ----- ----- ----- 0.197 RESID 152 (E): -3.874 ----- ----- ----- ----- 1.021 RESID 158 (V): 9.248 ----- ----- ----- ----- 0.633 RESID 159 (G): 0.592 ----- ----- ----- ----- 0.012 RESID 160 (E): 1.506 ----- ----- ----- ----- -0.794 RESID 162 (V): 1.926 ----- ----- ----- ----- -0.316 DATA CS_STAT_INFO N RMS: 3.916 ppm Count: 123 Average Difference: -0.219 +/- 3.926 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 123 Average Difference: -0.182 +/- 0.716 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 119.340 2.860 RESID 18 (S): H 8.786 8.786 8.559 0.227 RESID 19 (Y): N 115.700 115.700 116.698 -0.998 RESID 19 (Y): H 8.135 8.135 7.250 0.885 RESID 20 (D): N 126.400 126.400 123.517 2.883 RESID 20 (D): H 9.595 9.595 8.367 1.228 RESID 22 (T): N 113.200 113.200 118.209 -5.009 RESID 22 (T): H 8.875 8.875 7.991 0.884 RESID 23 (L): N 122.800 122.800 126.286 -3.486 RESID 23 (L): H 6.765 6.765 7.951 -1.186 RESID 26 (D): N 123.500 123.500 118.898 4.602 RESID 26 (D): H 9.395 9.395 7.759 1.636 RESID 27 (H): N 116.900 116.900 121.234 -4.334 RESID 27 (H): H 7.965 7.965 8.508 -0.543 RESID 28 (I): N 113.200 113.200 122.674 -9.474 RESID 28 (I): H 8.115 8.115 7.682 0.433 RESID 29 (K): N 123.200 123.200 127.707 -4.507 RESID 29 (K): H 8.610 8.610 8.642 -0.032 RESID 30 (V): N 122.300 122.300 120.962 1.338 RESID 30 (V): H 8.130 8.130 7.776 0.354 RESID 31 (Y): N 124.000 124.000 128.246 -4.246 RESID 31 (Y): H 8.520 8.520 8.020 0.500 RESID 32 (S): N 117.600 117.600 121.679 -4.079 RESID 32 (S): H 7.295 7.295 8.144 -0.849 RESID 33 (R): N 125.000 125.000 125.095 -0.095 RESID 33 (R): H 9.485 9.485 8.130 1.355 RESID 34 (T): N 119.400 119.400 112.480 6.920 RESID 34 (T): H 9.235 9.235 8.293 0.942 RESID 35 (L): N 126.200 126.200 126.776 -0.576 RESID 35 (L): H 9.510 9.510 7.855 1.655 RESID 36 (F): N 124.000 124.000 128.074 -4.074 RESID 36 (F): H 8.820 8.820 9.444 -0.624 RESID 37 (I): N 127.200 127.200 124.150 3.050 RESID 37 (I): H 8.260 8.260 7.751 0.509 RESID 38 (G): N 112.400 112.400 109.164 3.236 RESID 38 (G): H 8.670 8.670 8.732 -0.062 RESID 39 (G): N 108.300 108.300 106.634 1.666 RESID 39 (G): H 8.360 8.360 8.741 -0.381 RESID 40 (V): N 121.200 121.200 116.688 4.512 RESID 40 (V): H 7.380 7.380 7.776 -0.396 RESID 42 (L): N 120.800 120.800 118.236 2.564 RESID 42 (L): H 8.225 8.225 7.493 0.732 RESID 43 (N): N 112.300 112.300 121.126 -8.826 RESID 43 (N): H 7.980 7.980 8.742 -0.762 RESID 44 (M): N 122.000 122.000 116.706 5.294 RESID 44 (M): H 7.470 7.470 7.955 -0.485 RESID 45 (K): N 124.100 124.100 120.617 3.483 RESID 45 (K): H 8.945 8.945 7.969 0.976 RESID 46 (E): N 122.400 122.400 126.940 -4.540 RESID 46 (E): H 9.985 9.985 8.982 1.003 RESID 47 (W): N 115.200 115.200 118.029 -2.829 RESID 47 (W): H 7.840 7.840 7.736 0.104 RESID 48 (D): N 118.900 118.900 119.540 -0.640 RESID 48 (D): H 6.700 6.700 7.903 -1.203 RESID 49 (L): N 120.300 120.300 119.846 0.454 RESID 49 (L): H 7.555 7.555 7.483 0.072 RESID 50 (A): N 118.800 118.800 121.358 -2.558 RESID 50 (A): H 7.705 7.705 7.522 0.183 RESID 51 (N): N 115.900 115.900 115.557 0.343 RESID 51 (N): H 7.805 7.805 7.882 -0.077 RESID 52 (V): N 116.000 116.000 111.394 4.606 RESID 52 (V): H 7.855 7.855 7.067 0.788 RESID 53 (L): N 116.700 116.700 119.742 -3.042 RESID 53 (L): H 6.925 6.925 7.280 -0.355 RESID 54 (K): N 122.400 122.400 121.463 0.937 RESID 54 (K): H 7.120 7.120 7.318 -0.198 RESID 56 (F): N 113.000 113.000 109.540 3.460 RESID 56 (F): H 8.285 8.285 7.234 1.051 RESID 57 (A): N 119.300 119.300 121.884 -2.584 RESID 57 (A): H 8.155 8.155 6.826 1.329 RESID 58 (E): N 119.300 119.300 119.654 -0.354 RESID 58 (E): H 8.130 8.130 8.627 -0.497 RESID 59 (V): N 124.200 124.200 121.229 2.971 RESID 59 (V): H 7.800 7.800 7.577 0.223 RESID 60 (Q): N 130.300 130.300 125.971 4.329 RESID 60 (Q): H 8.720 8.720 8.795 -0.075 RESID 61 (S): N 111.000 111.000 116.166 -5.166 RESID 61 (S): H 7.560 7.560 7.749 -0.189 RESID 62 (V): N 121.900 121.900 126.008 -4.108 RESID 62 (V): H 8.310 8.310 8.415 -0.105 RESID 63 (I): N 127.700 127.700 127.560 0.140 RESID 63 (I): H 8.735 8.735 9.050 -0.315 RESID 64 (L): N 130.400 130.400 127.884 2.516 RESID 64 (L): H 9.160 9.160 8.501 0.659 RESID 69 (K): N 116.400 116.400 120.862 -4.462 RESID 69 (K): H 7.665 7.665 8.686 -1.021 RESID 70 (H): N 113.800 113.800 121.560 -7.760 RESID 70 (H): H 7.510 7.510 7.794 -0.284 RESID 71 (A): N 120.500 120.500 128.868 -8.368 RESID 71 (A): H 8.745 8.745 7.605 1.140 RESID 72 (F): N 118.100 118.100 124.800 -6.700 RESID 72 (F): H 8.685 8.685 9.102 -0.417 RESID 73 (V): N 125.900 125.900 120.624 5.276 RESID 73 (V): H 9.425 9.425 8.582 0.843 RESID 74 (K): N 129.700 129.700 121.888 7.812 RESID 74 (K): H 8.725 8.725 8.406 0.319 RESID 75 (V): N 118.800 118.800 119.419 -0.619 RESID 75 (V): H 8.385 8.385 8.140 0.245 RESID 76 (Y): N 114.800 114.800 121.247 -6.447 RESID 76 (Y): H 6.995 6.995 8.732 -1.737 RESID 77 (S): N 107.200 107.200 112.641 -5.441 RESID 77 (S): H 7.150 7.150 7.541 -0.391 RESID 78 (R): N 124.900 124.900 126.977 -2.077 RESID 78 (R): H 9.225 9.225 8.778 0.447 RESID 79 (H): N 119.900 119.900 115.801 4.099 RESID 79 (H): H 9.105 9.105 7.510 1.595 RESID 80 (E): N 118.200 118.200 118.474 -0.274 RESID 80 (E): H 7.690 7.690 8.151 -0.461 RESID 81 (A): N 123.500 123.500 121.987 1.513 RESID 81 (A): H 7.695 7.695 7.339 0.356 RESID 82 (E): N 116.400 116.400 117.907 -1.507 RESID 82 (E): H 8.450 8.450 7.698 0.752 RESID 83 (N): N 118.500 118.500 117.836 0.664 RESID 83 (N): H 7.835 7.835 7.631 0.204 RESID 84 (V): N 118.300 118.300 121.219 -2.919 RESID 84 (V): H 7.785 7.785 7.333 0.452 RESID 85 (L): N 119.400 119.400 118.405 0.995 RESID 85 (L): H 7.590 7.590 7.400 0.190 RESID 86 (Q): N 113.600 113.600 118.663 -5.063 RESID 86 (Q): H 7.985 7.985 7.606 0.379 RESID 87 (N): N 112.000 112.000 117.670 -5.670 RESID 87 (N): H 7.545 7.545 7.507 0.038 RESID 88 (F): N 121.900 121.900 118.360 3.540 RESID 88 (F): H 8.265 8.265 7.529 0.736 RESID 89 (N): N 126.900 126.900 117.360 9.540 RESID 89 (N): H 8.515 8.515 7.749 0.766 RESID 90 (K): N 119.900 119.900 115.602 4.298 RESID 90 (K): H 7.655 7.655 7.557 0.098 RESID 91 (D): N 115.600 115.600 120.858 -5.258 RESID 91 (D): H 8.050 8.050 7.758 0.292 RESID 92 (G): N 108.400 108.400 107.513 0.887 RESID 92 (G): H 7.425 7.425 8.118 -0.693 RESID 93 (A): N 122.000 122.000 120.910 1.090 RESID 93 (A): H 7.545 7.545 7.838 -0.293 RESID 94 (L): N 115.600 115.600 121.122 -5.522 RESID 94 (L): H 8.455 8.455 7.570 0.885 RESID 96 (L): N 115.700 115.700 119.827 -4.127 RESID 96 (L): H 5.775 5.775 7.445 -1.670 RESID 97 (R): N 123.300 123.300 120.579 2.721 RESID 97 (R): H 8.290 8.290 8.525 -0.235 RESID 98 (T): N 120.000 120.000 116.810 3.190 RESID 98 (T): H 8.280 8.280 7.911 0.369 RESID 99 (R): N 122.300 122.300 125.505 -3.205 RESID 99 (R): H 9.005 9.005 9.059 -0.054 RESID 100 (W): N 120.100 120.100 121.370 -1.270 RESID 100 (W): H 8.325 8.325 8.277 0.048 RESID 101 (G): N 107.300 107.300 107.288 0.012 RESID 101 (G): H 8.940 8.940 8.320 0.620 RESID 102 (V): N 119.800 119.800 119.399 0.401 RESID 102 (V): H 8.130 8.130 8.332 -0.202 RESID 103 (G): N 117.200 117.200 112.848 4.352 RESID 103 (G): H 9.440 9.440 7.758 1.682 RESID 104 (F): N 120.600 120.600 117.764 2.836 RESID 104 (F): H 7.280 7.280 8.387 -1.107 RESID 105 (G): N 117.100 117.100 108.901 8.199 RESID 105 (G): H 8.565 8.565 7.739 0.826 RESID 109 (C): N 115.300 115.300 117.832 -2.532 RESID 109 (C): H 6.915 6.915 8.653 -1.738 RESID 110 (C): N 119.000 119.000 121.177 -2.177 RESID 110 (C): H 7.130 7.130 8.235 -1.105 RESID 111 (D): N 128.800 128.800 127.980 0.820 RESID 111 (D): H 8.245 8.245 8.371 -0.127 RESID 112 (Y): N 124.400 124.400 121.666 2.734 RESID 112 (Y): H 8.425 8.425 8.763 -0.338 RESID 113 (Q): N 117.900 117.900 117.622 0.278 RESID 113 (Q): H 8.065 8.065 8.306 -0.241 RESID 114 (H): N 114.200 114.200 115.932 -1.732 RESID 114 (H): H 6.925 6.925 7.925 -1.000 RESID 115 (G): N 109.200 109.200 106.951 2.249 RESID 115 (G): H 8.430 8.430 7.663 0.767 RESID 116 (Y): N 115.800 115.800 118.729 -2.929 RESID 116 (Y): H 6.695 6.695 7.369 -0.674 RESID 117 (S): N 116.200 116.200 116.228 -0.028 RESID 117 (S): H 8.745 8.745 7.942 0.803 RESID 118 (I): N 126.500 126.500 122.558 3.942 RESID 118 (I): H 7.560 7.560 7.490 0.070 RESID 121 (M): N 124.000 124.000 108.731 15.269 RESID 121 (M): H 8.885 8.885 7.702 1.183 RESID 122 (H): N 113.700 113.700 121.715 -8.015 RESID 122 (H): H 7.855 7.855 7.818 0.037 RESID 123 (R): N 117.500 117.500 118.309 -0.809 RESID 123 (R): H 7.320 7.320 8.523 -1.203 RESID 124 (L): N 119.300 119.300 118.998 0.302 RESID 124 (L): H 7.120 7.120 7.837 -0.717 RESID 125 (T): N 116.000 116.000 115.746 0.254 RESID 125 (T): H 9.485 9.485 7.650 1.835 RESID 126 (D): N 121.700 121.700 122.301 -0.601 RESID 126 (D): H 8.750 8.750 7.820 0.930 RESID 127 (A): N 123.300 123.300 119.088 4.212 RESID 127 (A): H 8.105 8.105 7.516 0.589 RESID 128 (D): N 118.700 118.700 117.119 1.581 RESID 128 (D): H 7.675 7.675 7.894 -0.219 RESID 129 (K): N 120.100 120.100 121.062 -0.962 RESID 129 (K): H 7.985 7.985 7.681 0.304 RESID 130 (K): N 121.500 121.500 120.210 1.290 RESID 130 (K): H 7.705 7.705 7.448 0.257 RESID 131 (W): N 122.200 122.200 118.201 3.999 RESID 131 (W): H 8.905 8.905 7.363 1.542 RESID 132 (S): N 111.800 111.800 111.865 -0.065 RESID 132 (S): H 7.880 7.880 7.691 0.189 RESID 133 (V): N 110.900 110.900 118.614 -7.714 RESID 133 (V): H 6.685 6.685 7.298 -0.613 RESID 134 (S): N 112.900 112.900 117.475 -4.575 RESID 134 (S): H 7.495 7.495 7.707 -0.212 RESID 135 (A): N 125.800 125.800 121.652 4.148 RESID 135 (A): H 7.735 7.735 8.027 -0.292 RESID 136 (Q): N 118.500 118.500 118.514 -0.014 RESID 136 (Q): H 8.825 8.825 8.274 0.551 RESID 137 (W): N 120.200 120.200 119.295 0.905 RESID 137 (W): H 8.385 8.385 7.900 0.485 RESID 138 (G): N 107.300 107.300 108.208 -0.908 RESID 138 (G): H 8.400 8.400 8.602 -0.202 RESID 139 (G): N 101.600 101.600 110.970 -9.370 RESID 139 (G): H 8.400 8.400 8.147 0.253 RESID 140 (T): N 107.900 107.900 110.716 -2.816 RESID 140 (T): H 8.495 8.495 8.724 -0.229 RESID 141 (S): N 120.200 120.200 117.252 2.948 RESID 141 (S): H 9.350 9.350 8.218 1.132 RESID 142 (G): N 105.800 105.800 107.879 -2.079 RESID 142 (G): H 7.880 7.880 7.603 0.277 RESID 143 (Q): N 123.100 123.100 118.523 4.577 RESID 143 (Q): H 7.350 7.350 7.363 -0.013 RESID 145 (L): N 118.500 118.500 117.556 0.944 RESID 145 (L): H 8.130 8.130 7.871 0.259 RESID 146 (V): N 116.600 116.600 112.964 3.636 RESID 146 (V): H 6.550 6.550 7.406 -0.856 RESID 147 (T): N 117.400 117.400 110.444 6.956 RESID 147 (T): H 8.355 8.355 7.661 0.694 RESID 148 (G): N 113.700 113.700 109.111 4.589 RESID 148 (G): H 8.970 8.970 7.806 1.164 RESID 149 (I): N 121.700 121.700 115.994 5.706 RESID 149 (I): H 7.865 7.865 7.242 0.623 RESID 150 (V): N 125.800 125.800 116.797 9.003 RESID 150 (V): H 8.120 8.120 7.739 0.381 RESID 151 (F): N 118.300 118.300 122.211 -3.911 RESID 151 (F): H 7.965 7.965 8.083 -0.118 RESID 152 (E): N 118.100 118.100 119.611 -1.511 RESID 152 (E): H 9.530 9.530 7.754 1.776 RESID 158 (V): N 126.000 126.000 120.062 5.938 RESID 158 (V): H 8.200 8.200 7.346 0.854 RESID 159 (G): N 113.000 113.000 113.991 -0.991 RESID 159 (G): H 8.440 8.440 8.077 0.363 RESID 160 (E): N 120.700 120.700 120.234 0.466 RESID 160 (E): H 8.270 8.270 8.275 -0.005 RESID 162 (V): N 120.000 120.000 121.322 -1.322 RESID 162 (V): H 7.960 7.960 7.882 0.078 N HA C CA CB H RESID 19 (Y): -0.998 ----- ----- ----- ----- 0.885 RESID 20 (D): 2.883 ----- ----- ----- ----- 1.228 RESID 22 (T): -5.009 ----- ----- ----- ----- 0.884 RESID 23 (L): -3.486 ----- ----- ----- ----- -1.186 RESID 26 (D): 4.602 ----- ----- ----- ----- 1.636 RESID 27 (H): -4.334 ----- ----- ----- ----- -0.543 RESID 28 (I): -9.474 ----- ----- ----- ----- 0.433 RESID 29 (K): -4.507 ----- ----- ----- ----- -0.032 RESID 30 (V): 1.338 ----- ----- ----- ----- 0.354 RESID 31 (Y): -4.246 ----- ----- ----- ----- 0.500 RESID 32 (S): -4.079 ----- ----- ----- ----- -0.849 RESID 33 (R): -0.095 ----- ----- ----- ----- 1.355 RESID 34 (T): 6.920 ----- ----- ----- ----- 0.942 RESID 35 (L): -0.576 ----- ----- ----- ----- 1.655 RESID 36 (F): -4.074 ----- ----- ----- ----- -0.624 RESID 37 (I): 3.050 ----- ----- ----- ----- 0.509 RESID 38 (G): 3.236 ----- ----- ----- ----- -0.062 RESID 39 (G): 1.666 ----- ----- ----- ----- -0.381 RESID 40 (V): 4.512 ----- ----- ----- ----- -0.396 RESID 42 (L): 2.564 ----- ----- ----- ----- 0.732 RESID 43 (N): -8.826 ----- ----- ----- ----- -0.762 RESID 44 (M): 5.294 ----- ----- ----- ----- -0.485 RESID 45 (K): 3.483 ----- ----- ----- ----- 0.976 RESID 46 (E): -4.540 ----- ----- ----- ----- 1.003 RESID 47 (W): -2.829 ----- ----- ----- ----- 0.104 RESID 48 (D): -0.640 ----- ----- ----- ----- -1.203 RESID 49 (L): 0.454 ----- ----- ----- ----- 0.072 RESID 50 (A): -2.558 ----- ----- ----- ----- 0.183 RESID 51 (N): 0.343 ----- ----- ----- ----- -0.077 RESID 52 (V): 4.606 ----- ----- ----- ----- 0.788 RESID 53 (L): -3.042 ----- ----- ----- ----- -0.355 RESID 54 (K): 0.937 ----- ----- ----- ----- -0.198 RESID 56 (F): 3.460 ----- ----- ----- ----- 1.051 RESID 57 (A): -2.584 ----- ----- ----- ----- 1.329 RESID 58 (E): -0.354 ----- ----- ----- ----- -0.497 RESID 59 (V): 2.971 ----- ----- ----- ----- 0.223 RESID 60 (Q): 4.329 ----- ----- ----- ----- -0.075 RESID 61 (S): -5.166 ----- ----- ----- ----- -0.189 RESID 62 (V): -4.108 ----- ----- ----- ----- -0.105 RESID 63 (I): 0.140 ----- ----- ----- ----- -0.315 RESID 64 (L): 2.516 ----- ----- ----- ----- 0.659 RESID 69 (K): -4.462 ----- ----- ----- ----- -1.021 RESID 70 (H): -7.760 ----- ----- ----- ----- -0.284 RESID 71 (A): -8.368 ----- ----- ----- ----- 1.140 RESID 72 (F): -6.700 ----- ----- ----- ----- -0.417 RESID 73 (V): 5.276 ----- ----- ----- ----- 0.843 RESID 74 (K): 7.812 ----- ----- ----- ----- 0.319 RESID 75 (V): -0.619 ----- ----- ----- ----- 0.245 RESID 76 (Y): -6.447 ----- ----- ----- ----- -1.737 RESID 77 (S): -5.441 ----- ----- ----- ----- -0.391 RESID 78 (R): -2.077 ----- ----- ----- ----- 0.447 RESID 79 (H): 4.099 ----- ----- ----- ----- 1.595 RESID 80 (E): -0.274 ----- ----- ----- ----- -0.461 RESID 81 (A): 1.513 ----- ----- ----- ----- 0.356 RESID 82 (E): -1.507 ----- ----- ----- ----- 0.752 RESID 83 (N): 0.664 ----- ----- ----- ----- 0.204 RESID 84 (V): -2.919 ----- ----- ----- ----- 0.452 RESID 85 (L): 0.995 ----- ----- ----- ----- 0.190 RESID 86 (Q): -5.063 ----- ----- ----- ----- 0.379 RESID 87 (N): -5.670 ----- ----- ----- ----- 0.038 RESID 88 (F): 3.540 ----- ----- ----- ----- 0.736 RESID 89 (N): 9.540 ----- ----- ----- ----- 0.766 RESID 90 (K): 4.298 ----- ----- ----- ----- 0.098 RESID 91 (D): -5.258 ----- ----- ----- ----- 0.292 RESID 92 (G): 0.887 ----- ----- ----- ----- -0.693 RESID 93 (A): 1.090 ----- ----- ----- ----- -0.293 RESID 94 (L): -5.522 ----- ----- ----- ----- 0.885 RESID 96 (L): -4.127 ----- ----- ----- ----- -1.670 RESID 97 (R): 2.721 ----- ----- ----- ----- -0.235 RESID 98 (T): 3.190 ----- ----- ----- ----- 0.369 RESID 99 (R): -3.205 ----- ----- ----- ----- -0.054 RESID 100 (W): -1.270 ----- ----- ----- ----- 0.048 RESID 101 (G): 0.012 ----- ----- ----- ----- 0.620 RESID 102 (V): 0.401 ----- ----- ----- ----- -0.202 RESID 103 (G): 4.352 ----- ----- ----- ----- 1.682 RESID 104 (F): 2.836 ----- ----- ----- ----- -1.107 RESID 105 (G): 8.199 ----- ----- ----- ----- 0.826 RESID 109 (C): -2.532 ----- ----- ----- ----- -1.738 RESID 110 (C): -2.177 ----- ----- ----- ----- -1.105 RESID 111 (D): 0.820 ----- ----- ----- ----- -0.127 RESID 112 (Y): 2.734 ----- ----- ----- ----- -0.338 RESID 113 (Q): 0.278 ----- ----- ----- ----- -0.241 RESID 114 (H): -1.732 ----- ----- ----- ----- -1.000 RESID 115 (G): 2.249 ----- ----- ----- ----- 0.767 RESID 116 (Y): -2.929 ----- ----- ----- ----- -0.674 RESID 117 (S): -0.028 ----- ----- ----- ----- 0.803 RESID 118 (I): 3.942 ----- ----- ----- ----- 0.070 RESID 121 (M): 15.269 ----- ----- ----- ----- 1.183 RESID 122 (H): -8.015 ----- ----- ----- ----- 0.037 RESID 123 (R): -0.809 ----- ----- ----- ----- -1.203 RESID 124 (L): 0.302 ----- ----- ----- ----- -0.717 RESID 125 (T): 0.254 ----- ----- ----- ----- 1.835 RESID 126 (D): -0.601 ----- ----- ----- ----- 0.930 RESID 127 (A): 4.212 ----- ----- ----- ----- 0.589 RESID 128 (D): 1.581 ----- ----- ----- ----- -0.219 RESID 129 (K): -0.962 ----- ----- ----- ----- 0.304 RESID 130 (K): 1.290 ----- ----- ----- ----- 0.257 RESID 131 (W): 3.999 ----- ----- ----- ----- 1.542 RESID 132 (S): -0.065 ----- ----- ----- ----- 0.189 RESID 133 (V): -7.714 ----- ----- ----- ----- -0.613 RESID 134 (S): -4.575 ----- ----- ----- ----- -0.212 RESID 135 (A): 4.148 ----- ----- ----- ----- -0.292 RESID 136 (Q): -0.014 ----- ----- ----- ----- 0.551 RESID 137 (W): 0.905 ----- ----- ----- ----- 0.485 RESID 138 (G): -0.908 ----- ----- ----- ----- -0.202 RESID 139 (G): -9.370 ----- ----- ----- ----- 0.253 RESID 140 (T): -2.816 ----- ----- ----- ----- -0.229 RESID 141 (S): 2.948 ----- ----- ----- ----- 1.132 RESID 142 (G): -2.079 ----- ----- ----- ----- 0.277 RESID 143 (Q): 4.577 ----- ----- ----- ----- -0.013 RESID 145 (L): 0.944 ----- ----- ----- ----- 0.259 RESID 146 (V): 3.636 ----- ----- ----- ----- -0.856 RESID 147 (T): 6.956 ----- ----- ----- ----- 0.694 RESID 148 (G): 4.589 ----- ----- ----- ----- 1.164 RESID 149 (I): 5.706 ----- ----- ----- ----- 0.623 RESID 150 (V): 9.003 ----- ----- ----- ----- 0.381 RESID 151 (F): -3.911 ----- ----- ----- ----- -0.118 RESID 152 (E): -1.511 ----- ----- ----- ----- 1.776 RESID 158 (V): 5.938 ----- ----- ----- ----- 0.854 RESID 159 (G): -0.991 ----- ----- ----- ----- 0.363 RESID 160 (E): 0.466 ----- ----- ----- ----- -0.005 RESID 162 (V): -1.322 ----- ----- ----- ----- 0.078 DATA CS_STAT_INFO N RMS: 4.305 ppm Count: 123 Average Difference: -0.025 +/- 4.323 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.773 ppm Count: 123 Average Difference: -0.176 +/- 0.756 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 117.525 4.675 RESID 18 (S): H 8.786 8.786 8.754 0.032 RESID 19 (Y): N 115.700 115.700 114.662 1.038 RESID 19 (Y): H 8.135 8.135 7.329 0.806 RESID 20 (D): N 126.400 126.400 119.548 6.852 RESID 20 (D): H 9.595 9.595 7.659 1.936 RESID 22 (T): N 113.200 113.200 118.941 -5.741 RESID 22 (T): H 8.875 8.875 8.500 0.375 RESID 23 (L): N 122.800 122.800 124.432 -1.632 RESID 23 (L): H 6.765 6.765 8.060 -1.295 RESID 26 (D): N 123.500 123.500 120.191 3.309 RESID 26 (D): H 9.395 9.395 7.726 1.669 RESID 27 (H): N 116.900 116.900 117.749 -0.849 RESID 27 (H): H 7.965 7.965 8.711 -0.746 RESID 28 (I): N 113.200 113.200 117.652 -4.452 RESID 28 (I): H 8.115 8.115 7.841 0.274 RESID 29 (K): N 123.200 123.200 127.807 -4.607 RESID 29 (K): H 8.610 8.610 8.686 -0.076 RESID 30 (V): N 122.300 122.300 116.764 5.536 RESID 30 (V): H 8.130 8.130 7.479 0.651 RESID 31 (Y): N 124.000 124.000 122.752 1.248 RESID 31 (Y): H 8.520 8.520 7.850 0.670 RESID 32 (S): N 117.600 117.600 118.146 -0.546 RESID 32 (S): H 7.295 7.295 8.566 -1.271 RESID 33 (R): N 125.000 125.000 121.634 3.366 RESID 33 (R): H 9.485 9.485 7.946 1.539 RESID 34 (T): N 119.400 119.400 116.551 2.849 RESID 34 (T): H 9.235 9.235 8.628 0.607 RESID 35 (L): N 126.200 126.200 125.382 0.818 RESID 35 (L): H 9.510 9.510 7.807 1.703 RESID 36 (F): N 124.000 124.000 123.071 0.929 RESID 36 (F): H 8.820 8.820 8.997 -0.177 RESID 37 (I): N 127.200 127.200 119.457 7.743 RESID 37 (I): H 8.260 8.260 9.285 -1.025 RESID 38 (G): N 112.400 112.400 108.431 3.969 RESID 38 (G): H 8.670 8.670 8.621 0.049 RESID 39 (G): N 108.300 108.300 108.341 -0.041 RESID 39 (G): H 8.360 8.360 8.122 0.238 RESID 40 (V): N 121.200 121.200 115.811 5.389 RESID 40 (V): H 7.380 7.380 7.795 -0.415 RESID 42 (L): N 120.800 120.800 118.222 2.578 RESID 42 (L): H 8.225 8.225 7.969 0.256 RESID 43 (N): N 112.300 112.300 115.769 -3.469 RESID 43 (N): H 7.980 7.980 8.068 -0.088 RESID 44 (M): N 122.000 122.000 117.531 4.469 RESID 44 (M): H 7.470 7.470 8.047 -0.577 RESID 45 (K): N 124.100 124.100 118.809 5.291 RESID 45 (K): H 8.945 8.945 7.887 1.058 RESID 46 (E): N 122.400 122.400 121.754 0.646 RESID 46 (E): H 9.985 9.985 8.622 1.363 RESID 47 (W): N 115.200 115.200 118.928 -3.728 RESID 47 (W): H 7.840 7.840 7.786 0.054 RESID 48 (D): N 118.900 118.900 119.488 -0.588 RESID 48 (D): H 6.700 6.700 7.658 -0.958 RESID 49 (L): N 120.300 120.300 119.584 0.716 RESID 49 (L): H 7.555 7.555 7.990 -0.435 RESID 50 (A): N 118.800 118.800 121.060 -2.260 RESID 50 (A): H 7.705 7.705 7.698 0.007 RESID 51 (N): N 115.900 115.900 116.521 -0.621 RESID 51 (N): H 7.805 7.805 7.689 0.116 RESID 52 (V): N 116.000 116.000 114.044 1.956 RESID 52 (V): H 7.855 7.855 7.419 0.436 RESID 53 (L): N 116.700 116.700 119.891 -3.191 RESID 53 (L): H 6.925 6.925 7.601 -0.676 RESID 54 (K): N 122.400 122.400 122.228 0.172 RESID 54 (K): H 7.120 7.120 7.690 -0.570 RESID 56 (F): N 113.000 113.000 115.247 -2.247 RESID 56 (F): H 8.285 8.285 7.893 0.392 RESID 57 (A): N 119.300 119.300 120.058 -0.758 RESID 57 (A): H 8.155 8.155 7.260 0.895 RESID 58 (E): N 119.300 119.300 119.675 -0.375 RESID 58 (E): H 8.130 8.130 8.753 -0.623 RESID 59 (V): N 124.200 124.200 121.670 2.530 RESID 59 (V): H 7.800 7.800 7.574 0.226 RESID 60 (Q): N 130.300 130.300 125.608 4.692 RESID 60 (Q): H 8.720 8.720 8.641 0.079 RESID 61 (S): N 111.000 111.000 115.718 -4.718 RESID 61 (S): H 7.560 7.560 7.652 -0.092 RESID 62 (V): N 121.900 121.900 127.062 -5.162 RESID 62 (V): H 8.310 8.310 8.511 -0.201 RESID 63 (I): N 127.700 127.700 122.279 5.421 RESID 63 (I): H 8.735 8.735 8.738 -0.003 RESID 64 (L): N 130.400 130.400 126.358 4.042 RESID 64 (L): H 9.160 9.160 8.418 0.742 RESID 69 (K): N 116.400 116.400 118.901 -2.501 RESID 69 (K): H 7.665 7.665 7.747 -0.082 RESID 70 (H): N 113.800 113.800 116.898 -3.098 RESID 70 (H): H 7.510 7.510 7.535 -0.025 RESID 71 (A): N 120.500 120.500 121.057 -0.557 RESID 71 (A): H 8.745 8.745 9.074 -0.329 RESID 72 (F): N 118.100 118.100 120.058 -1.958 RESID 72 (F): H 8.685 8.685 8.722 -0.037 RESID 73 (V): N 125.900 125.900 116.201 9.699 RESID 73 (V): H 9.425 9.425 8.950 0.475 RESID 74 (K): N 129.700 129.700 122.432 7.268 RESID 74 (K): H 8.725 8.725 8.306 0.419 RESID 75 (V): N 118.800 118.800 119.670 -0.870 RESID 75 (V): H 8.385 8.385 8.329 0.056 RESID 76 (Y): N 114.800 114.800 124.878 -10.078 RESID 76 (Y): H 6.995 6.995 8.087 -1.092 RESID 77 (S): N 107.200 107.200 114.317 -7.117 RESID 77 (S): H 7.150 7.150 7.631 -0.481 RESID 78 (R): N 124.900 124.900 123.805 1.095 RESID 78 (R): H 9.225 9.225 8.874 0.351 RESID 79 (H): N 119.900 119.900 115.909 3.991 RESID 79 (H): H 9.105 9.105 8.142 0.963 RESID 80 (E): N 118.200 118.200 119.384 -1.184 RESID 80 (E): H 7.690 7.690 7.649 0.041 RESID 81 (A): N 123.500 123.500 122.436 1.064 RESID 81 (A): H 7.695 7.695 7.280 0.415 RESID 82 (E): N 116.400 116.400 117.537 -1.137 RESID 82 (E): H 8.450 8.450 7.675 0.775 RESID 83 (N): N 118.500 118.500 116.247 2.253 RESID 83 (N): H 7.835 7.835 7.530 0.305 RESID 84 (V): N 118.300 118.300 121.345 -3.045 RESID 84 (V): H 7.785 7.785 7.489 0.296 RESID 85 (L): N 119.400 119.400 117.585 1.815 RESID 85 (L): H 7.590 7.590 7.526 0.064 RESID 86 (Q): N 113.600 113.600 118.374 -4.774 RESID 86 (Q): H 7.985 7.985 7.716 0.269 RESID 87 (N): N 112.000 112.000 117.976 -5.976 RESID 87 (N): H 7.545 7.545 7.765 -0.220 RESID 88 (F): N 121.900 121.900 115.314 6.586 RESID 88 (F): H 8.265 8.265 8.743 -0.478 RESID 89 (N): N 126.900 126.900 116.702 10.198 RESID 89 (N): H 8.515 8.515 7.599 0.916 RESID 90 (K): N 119.900 119.900 118.011 1.889 RESID 90 (K): H 7.655 7.655 7.305 0.350 RESID 91 (D): N 115.600 115.600 120.354 -4.754 RESID 91 (D): H 8.050 8.050 7.789 0.261 RESID 92 (G): N 108.400 108.400 108.603 -0.203 RESID 92 (G): H 7.425 7.425 8.174 -0.749 RESID 93 (A): N 122.000 122.000 120.004 1.996 RESID 93 (A): H 7.545 7.545 8.060 -0.515 RESID 94 (L): N 115.600 115.600 125.124 -9.524 RESID 94 (L): H 8.455 8.455 8.282 0.173 RESID 96 (L): N 115.700 115.700 121.300 -5.600 RESID 96 (L): H 5.775 5.775 7.621 -1.846 RESID 97 (R): N 123.300 123.300 125.311 -2.011 RESID 97 (R): H 8.290 8.290 8.531 -0.241 RESID 98 (T): N 120.000 120.000 119.317 0.683 RESID 98 (T): H 8.280 8.280 8.336 -0.056 RESID 99 (R): N 122.300 122.300 125.442 -3.142 RESID 99 (R): H 9.005 9.005 9.100 -0.095 RESID 100 (W): N 120.100 120.100 120.639 -0.539 RESID 100 (W): H 8.325 8.325 8.212 0.113 RESID 101 (G): N 107.300 107.300 107.137 0.163 RESID 101 (G): H 8.940 8.940 8.820 0.120 RESID 102 (V): N 119.800 119.800 118.983 0.817 RESID 102 (V): H 8.130 8.130 8.183 -0.053 RESID 103 (G): N 117.200 117.200 114.552 2.648 RESID 103 (G): H 9.440 9.440 8.358 1.082 RESID 104 (F): N 120.600 120.600 119.701 0.899 RESID 104 (F): H 7.280 7.280 7.566 -0.286 RESID 105 (G): N 117.100 117.100 108.874 8.226 RESID 105 (G): H 8.565 8.565 7.840 0.725 RESID 109 (C): N 115.300 115.300 120.249 -4.949 RESID 109 (C): H 6.915 6.915 8.373 -1.458 RESID 110 (C): N 119.000 119.000 121.353 -2.353 RESID 110 (C): H 7.130 7.130 8.318 -1.188 RESID 111 (D): N 128.800 128.800 119.680 9.120 RESID 111 (D): H 8.245 8.245 7.450 0.795 RESID 112 (Y): N 124.400 124.400 124.053 0.347 RESID 112 (Y): H 8.425 8.425 8.964 -0.539 RESID 113 (Q): N 117.900 117.900 116.524 1.376 RESID 113 (Q): H 8.065 8.065 8.255 -0.190 RESID 114 (H): N 114.200 114.200 116.904 -2.704 RESID 114 (H): H 6.925 6.925 7.744 -0.819 RESID 115 (G): N 109.200 109.200 106.644 2.556 RESID 115 (G): H 8.430 8.430 7.551 0.879 RESID 116 (Y): N 115.800 115.800 120.542 -4.742 RESID 116 (Y): H 6.695 6.695 7.222 -0.527 RESID 117 (S): N 116.200 116.200 115.436 0.764 RESID 117 (S): H 8.745 8.745 7.584 1.161 RESID 118 (I): N 126.500 126.500 125.472 1.028 RESID 118 (I): H 7.560 7.560 8.392 -0.832 RESID 121 (M): N 124.000 124.000 113.075 10.925 RESID 121 (M): H 8.885 8.885 7.999 0.886 RESID 122 (H): N 113.700 113.700 118.869 -5.169 RESID 122 (H): H 7.855 7.855 8.604 -0.749 RESID 123 (R): N 117.500 117.500 118.233 -0.733 RESID 123 (R): H 7.320 7.320 8.090 -0.770 RESID 124 (L): N 119.300 119.300 118.552 0.748 RESID 124 (L): H 7.120 7.120 7.124 -0.004 RESID 125 (T): N 116.000 116.000 115.593 0.407 RESID 125 (T): H 9.485 9.485 8.306 1.179 RESID 126 (D): N 121.700 121.700 121.994 -0.294 RESID 126 (D): H 8.750 8.750 7.781 0.969 RESID 127 (A): N 123.300 123.300 119.223 4.077 RESID 127 (A): H 8.105 8.105 7.436 0.669 RESID 128 (D): N 118.700 118.700 116.824 1.876 RESID 128 (D): H 7.675 7.675 7.857 -0.182 RESID 129 (K): N 120.100 120.100 118.430 1.670 RESID 129 (K): H 7.985 7.985 7.577 0.408 RESID 130 (K): N 121.500 121.500 119.411 2.089 RESID 130 (K): H 7.705 7.705 7.417 0.288 RESID 131 (W): N 122.200 122.200 118.322 3.878 RESID 131 (W): H 8.905 8.905 7.597 1.308 RESID 132 (S): N 111.800 111.800 111.001 0.799 RESID 132 (S): H 7.880 7.880 7.656 0.224 RESID 133 (V): N 110.900 110.900 118.713 -7.813 RESID 133 (V): H 6.685 6.685 7.245 -0.560 RESID 134 (S): N 112.900 112.900 117.535 -4.635 RESID 134 (S): H 7.495 7.495 7.846 -0.351 RESID 135 (A): N 125.800 125.800 123.316 2.484 RESID 135 (A): H 7.735 7.735 8.016 -0.281 RESID 136 (Q): N 118.500 118.500 120.984 -2.484 RESID 136 (Q): H 8.825 8.825 8.780 0.045 RESID 137 (W): N 120.200 120.200 113.966 6.234 RESID 137 (W): H 8.385 8.385 7.906 0.479 RESID 138 (G): N 107.300 107.300 106.518 0.782 RESID 138 (G): H 8.400 8.400 7.721 0.679 RESID 139 (G): N 101.600 101.600 107.638 -6.038 RESID 139 (G): H 8.400 8.400 8.186 0.214 RESID 140 (T): N 107.900 107.900 111.818 -3.918 RESID 140 (T): H 8.495 8.495 8.675 -0.180 RESID 141 (S): N 120.200 120.200 110.784 9.416 RESID 141 (S): H 9.350 9.350 7.690 1.660 RESID 142 (G): N 105.800 105.800 109.174 -3.374 RESID 142 (G): H 7.880 7.880 8.197 -0.317 RESID 143 (Q): N 123.100 123.100 118.080 5.020 RESID 143 (Q): H 7.350 7.350 7.728 -0.378 RESID 145 (L): N 118.500 118.500 116.277 2.223 RESID 145 (L): H 8.130 8.130 7.876 0.254 RESID 146 (V): N 116.600 116.600 110.938 5.662 RESID 146 (V): H 6.550 6.550 7.617 -1.067 RESID 147 (T): N 117.400 117.400 109.542 7.858 RESID 147 (T): H 8.355 8.355 7.517 0.838 RESID 148 (G): N 113.700 113.700 108.744 4.956 RESID 148 (G): H 8.970 8.970 7.494 1.476 RESID 149 (I): N 121.700 121.700 125.552 -3.852 RESID 149 (I): H 7.865 7.865 7.628 0.237 RESID 150 (V): N 125.800 125.800 116.569 9.231 RESID 150 (V): H 8.120 8.120 7.823 0.297 RESID 151 (F): N 118.300 118.300 120.238 -1.938 RESID 151 (F): H 7.965 7.965 7.790 0.175 RESID 152 (E): N 118.100 118.100 119.414 -1.314 RESID 152 (E): H 9.530 9.530 7.599 1.931 RESID 158 (V): N 126.000 126.000 125.927 0.073 RESID 158 (V): H 8.200 8.200 8.608 -0.408 RESID 159 (G): N 113.000 113.000 113.864 -0.864 RESID 159 (G): H 8.440 8.440 7.903 0.537 RESID 160 (E): N 120.700 120.700 120.980 -0.280 RESID 160 (E): H 8.270 8.270 8.441 -0.171 RESID 162 (V): N 120.000 120.000 118.079 1.921 RESID 162 (V): H 7.960 7.960 8.195 -0.235 N HA C CA CB H RESID 19 (Y): 1.038 ----- ----- ----- ----- 0.806 RESID 20 (D): 6.852 ----- ----- ----- ----- 1.936 RESID 22 (T): -5.741 ----- ----- ----- ----- 0.375 RESID 23 (L): -1.632 ----- ----- ----- ----- -1.295 RESID 26 (D): 3.309 ----- ----- ----- ----- 1.669 RESID 27 (H): -0.849 ----- ----- ----- ----- -0.746 RESID 28 (I): -4.452 ----- ----- ----- ----- 0.274 RESID 29 (K): -4.607 ----- ----- ----- ----- -0.076 RESID 30 (V): 5.536 ----- ----- ----- ----- 0.651 RESID 31 (Y): 1.248 ----- ----- ----- ----- 0.670 RESID 32 (S): -0.546 ----- ----- ----- ----- -1.271 RESID 33 (R): 3.366 ----- ----- ----- ----- 1.539 RESID 34 (T): 2.849 ----- ----- ----- ----- 0.607 RESID 35 (L): 0.818 ----- ----- ----- ----- 1.703 RESID 36 (F): 0.929 ----- ----- ----- ----- -0.177 RESID 37 (I): 7.743 ----- ----- ----- ----- -1.025 RESID 38 (G): 3.969 ----- ----- ----- ----- 0.049 RESID 39 (G): -0.041 ----- ----- ----- ----- 0.238 RESID 40 (V): 5.389 ----- ----- ----- ----- -0.415 RESID 42 (L): 2.578 ----- ----- ----- ----- 0.256 RESID 43 (N): -3.469 ----- ----- ----- ----- -0.088 RESID 44 (M): 4.469 ----- ----- ----- ----- -0.577 RESID 45 (K): 5.291 ----- ----- ----- ----- 1.058 RESID 46 (E): 0.646 ----- ----- ----- ----- 1.363 RESID 47 (W): -3.728 ----- ----- ----- ----- 0.054 RESID 48 (D): -0.588 ----- ----- ----- ----- -0.958 RESID 49 (L): 0.716 ----- ----- ----- ----- -0.435 RESID 50 (A): -2.260 ----- ----- ----- ----- 0.007 RESID 51 (N): -0.621 ----- ----- ----- ----- 0.116 RESID 52 (V): 1.956 ----- ----- ----- ----- 0.436 RESID 53 (L): -3.191 ----- ----- ----- ----- -0.676 RESID 54 (K): 0.172 ----- ----- ----- ----- -0.570 RESID 56 (F): -2.247 ----- ----- ----- ----- 0.392 RESID 57 (A): -0.758 ----- ----- ----- ----- 0.895 RESID 58 (E): -0.375 ----- ----- ----- ----- -0.623 RESID 59 (V): 2.530 ----- ----- ----- ----- 0.226 RESID 60 (Q): 4.692 ----- ----- ----- ----- 0.079 RESID 61 (S): -4.718 ----- ----- ----- ----- -0.092 RESID 62 (V): -5.162 ----- ----- ----- ----- -0.201 RESID 63 (I): 5.421 ----- ----- ----- ----- -0.003 RESID 64 (L): 4.042 ----- ----- ----- ----- 0.742 RESID 69 (K): -2.501 ----- ----- ----- ----- -0.082 RESID 70 (H): -3.098 ----- ----- ----- ----- -0.025 RESID 71 (A): -0.557 ----- ----- ----- ----- -0.329 RESID 72 (F): -1.958 ----- ----- ----- ----- -0.037 RESID 73 (V): 9.699 ----- ----- ----- ----- 0.475 RESID 74 (K): 7.268 ----- ----- ----- ----- 0.419 RESID 75 (V): -0.870 ----- ----- ----- ----- 0.056 RESID 76 (Y): -10.078 ----- ----- ----- ----- -1.092 RESID 77 (S): -7.117 ----- ----- ----- ----- -0.481 RESID 78 (R): 1.095 ----- ----- ----- ----- 0.351 RESID 79 (H): 3.991 ----- ----- ----- ----- 0.963 RESID 80 (E): -1.184 ----- ----- ----- ----- 0.041 RESID 81 (A): 1.064 ----- ----- ----- ----- 0.415 RESID 82 (E): -1.137 ----- ----- ----- ----- 0.775 RESID 83 (N): 2.253 ----- ----- ----- ----- 0.305 RESID 84 (V): -3.045 ----- ----- ----- ----- 0.296 RESID 85 (L): 1.815 ----- ----- ----- ----- 0.064 RESID 86 (Q): -4.774 ----- ----- ----- ----- 0.269 RESID 87 (N): -5.976 ----- ----- ----- ----- -0.220 RESID 88 (F): 6.586 ----- ----- ----- ----- -0.478 RESID 89 (N): 10.198 ----- ----- ----- ----- 0.916 RESID 90 (K): 1.889 ----- ----- ----- ----- 0.350 RESID 91 (D): -4.754 ----- ----- ----- ----- 0.261 RESID 92 (G): -0.203 ----- ----- ----- ----- -0.749 RESID 93 (A): 1.996 ----- ----- ----- ----- -0.515 RESID 94 (L): -9.524 ----- ----- ----- ----- 0.173 RESID 96 (L): -5.600 ----- ----- ----- ----- -1.846 RESID 97 (R): -2.011 ----- ----- ----- ----- -0.241 RESID 98 (T): 0.683 ----- ----- ----- ----- -0.056 RESID 99 (R): -3.142 ----- ----- ----- ----- -0.095 RESID 100 (W): -0.539 ----- ----- ----- ----- 0.113 RESID 101 (G): 0.163 ----- ----- ----- ----- 0.120 RESID 102 (V): 0.817 ----- ----- ----- ----- -0.053 RESID 103 (G): 2.648 ----- ----- ----- ----- 1.082 RESID 104 (F): 0.899 ----- ----- ----- ----- -0.286 RESID 105 (G): 8.226 ----- ----- ----- ----- 0.725 RESID 109 (C): -4.949 ----- ----- ----- ----- -1.458 RESID 110 (C): -2.353 ----- ----- ----- ----- -1.188 RESID 111 (D): 9.120 ----- ----- ----- ----- 0.795 RESID 112 (Y): 0.347 ----- ----- ----- ----- -0.539 RESID 113 (Q): 1.376 ----- ----- ----- ----- -0.190 RESID 114 (H): -2.704 ----- ----- ----- ----- -0.819 RESID 115 (G): 2.556 ----- ----- ----- ----- 0.879 RESID 116 (Y): -4.742 ----- ----- ----- ----- -0.527 RESID 117 (S): 0.764 ----- ----- ----- ----- 1.161 RESID 118 (I): 1.028 ----- ----- ----- ----- -0.832 RESID 121 (M): 10.925 ----- ----- ----- ----- 0.886 RESID 122 (H): -5.169 ----- ----- ----- ----- -0.749 RESID 123 (R): -0.733 ----- ----- ----- ----- -0.770 RESID 124 (L): 0.748 ----- ----- ----- ----- -0.004 RESID 125 (T): 0.407 ----- ----- ----- ----- 1.179 RESID 126 (D): -0.294 ----- ----- ----- ----- 0.969 RESID 127 (A): 4.077 ----- ----- ----- ----- 0.669 RESID 128 (D): 1.876 ----- ----- ----- ----- -0.182 RESID 129 (K): 1.670 ----- ----- ----- ----- 0.408 RESID 130 (K): 2.089 ----- ----- ----- ----- 0.288 RESID 131 (W): 3.878 ----- ----- ----- ----- 1.308 RESID 132 (S): 0.799 ----- ----- ----- ----- 0.224 RESID 133 (V): -7.813 ----- ----- ----- ----- -0.560 RESID 134 (S): -4.635 ----- ----- ----- ----- -0.351 RESID 135 (A): 2.484 ----- ----- ----- ----- -0.281 RESID 136 (Q): -2.484 ----- ----- ----- ----- 0.045 RESID 137 (W): 6.234 ----- ----- ----- ----- 0.479 RESID 138 (G): 0.782 ----- ----- ----- ----- 0.679 RESID 139 (G): -6.038 ----- ----- ----- ----- 0.214 RESID 140 (T): -3.918 ----- ----- ----- ----- -0.180 RESID 141 (S): 9.416 ----- ----- ----- ----- 1.660 RESID 142 (G): -3.374 ----- ----- ----- ----- -0.317 RESID 143 (Q): 5.020 ----- ----- ----- ----- -0.378 RESID 145 (L): 2.223 ----- ----- ----- ----- 0.254 RESID 146 (V): 5.662 ----- ----- ----- ----- -1.067 RESID 147 (T): 7.858 ----- ----- ----- ----- 0.838 RESID 148 (G): 4.956 ----- ----- ----- ----- 1.476 RESID 149 (I): -3.852 ----- ----- ----- ----- 0.237 RESID 150 (V): 9.231 ----- ----- ----- ----- 0.297 RESID 151 (F): -1.938 ----- ----- ----- ----- 0.175 RESID 152 (E): -1.314 ----- ----- ----- ----- 1.931 RESID 158 (V): 0.073 ----- ----- ----- ----- -0.408 RESID 159 (G): -0.864 ----- ----- ----- ----- 0.537 RESID 160 (E): -0.280 ----- ----- ----- ----- -0.171 RESID 162 (V): 1.921 ----- ----- ----- ----- -0.235 DATA CS_STAT_INFO N RMS: 4.270 ppm Count: 123 Average Difference: -0.557 +/- 4.251 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 123 Average Difference: -0.121 +/- 0.725 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 112.452 9.748 RESID 18 (S): H 8.786 8.786 8.066 0.720 RESID 19 (Y): N 115.700 115.700 117.269 -1.569 RESID 19 (Y): H 8.135 8.135 8.069 0.066 RESID 20 (D): N 126.400 126.400 122.056 4.344 RESID 20 (D): H 9.595 9.595 8.328 1.267 RESID 22 (T): N 113.200 113.200 113.579 -0.379 RESID 22 (T): H 8.875 8.875 8.208 0.667 RESID 23 (L): N 122.800 122.800 126.190 -3.390 RESID 23 (L): H 6.765 6.765 8.257 -1.492 RESID 26 (D): N 123.500 123.500 118.336 5.164 RESID 26 (D): H 9.395 9.395 7.666 1.729 RESID 27 (H): N 116.900 116.900 120.176 -3.276 RESID 27 (H): H 7.965 7.965 8.717 -0.752 RESID 28 (I): N 113.200 113.200 123.072 -9.872 RESID 28 (I): H 8.115 8.115 8.185 -0.070 RESID 29 (K): N 123.200 123.200 127.731 -4.531 RESID 29 (K): H 8.610 8.610 8.317 0.293 RESID 30 (V): N 122.300 122.300 116.851 5.449 RESID 30 (V): H 8.130 8.130 7.548 0.582 RESID 31 (Y): N 124.000 124.000 116.394 7.606 RESID 31 (Y): H 8.520 8.520 7.500 1.020 RESID 32 (S): N 117.600 117.600 115.926 1.674 RESID 32 (S): H 7.295 7.295 7.855 -0.560 RESID 33 (R): N 125.000 125.000 124.097 0.903 RESID 33 (R): H 9.485 9.485 8.688 0.797 RESID 34 (T): N 119.400 119.400 116.092 3.308 RESID 34 (T): H 9.235 9.235 8.682 0.553 RESID 35 (L): N 126.200 126.200 123.818 2.382 RESID 35 (L): H 9.510 9.510 7.851 1.659 RESID 36 (F): N 124.000 124.000 128.668 -4.668 RESID 36 (F): H 8.820 8.820 9.397 -0.577 RESID 37 (I): N 127.200 127.200 127.257 -0.057 RESID 37 (I): H 8.260 8.260 7.507 0.753 RESID 38 (G): N 112.400 112.400 111.583 0.817 RESID 38 (G): H 8.670 8.670 8.708 -0.038 RESID 39 (G): N 108.300 108.300 109.889 -1.589 RESID 39 (G): H 8.360 8.360 8.036 0.324 RESID 40 (V): N 121.200 121.200 115.898 5.302 RESID 40 (V): H 7.380 7.380 7.781 -0.401 RESID 42 (L): N 120.800 120.800 122.154 -1.354 RESID 42 (L): H 8.225 8.225 7.941 0.284 RESID 43 (N): N 112.300 112.300 117.429 -5.129 RESID 43 (N): H 7.980 7.980 8.287 -0.307 RESID 44 (M): N 122.000 122.000 110.548 11.452 RESID 44 (M): H 7.470 7.470 7.468 0.002 RESID 45 (K): N 124.100 124.100 121.048 3.052 RESID 45 (K): H 8.945 8.945 7.432 1.513 RESID 46 (E): N 122.400 122.400 127.007 -4.607 RESID 46 (E): H 9.985 9.985 8.861 1.124 RESID 47 (W): N 115.200 115.200 118.918 -3.718 RESID 47 (W): H 7.840 7.840 7.886 -0.046 RESID 48 (D): N 118.900 118.900 118.959 -0.059 RESID 48 (D): H 6.700 6.700 7.939 -1.239 RESID 49 (L): N 120.300 120.300 119.930 0.370 RESID 49 (L): H 7.555 7.555 7.563 -0.008 RESID 50 (A): N 118.800 118.800 121.368 -2.568 RESID 50 (A): H 7.705 7.705 7.615 0.090 RESID 51 (N): N 115.900 115.900 115.963 -0.063 RESID 51 (N): H 7.805 7.805 7.795 0.010 RESID 52 (V): N 116.000 116.000 112.279 3.721 RESID 52 (V): H 7.855 7.855 7.302 0.553 RESID 53 (L): N 116.700 116.700 119.389 -2.689 RESID 53 (L): H 6.925 6.925 7.460 -0.535 RESID 54 (K): N 122.400 122.400 121.260 1.140 RESID 54 (K): H 7.120 7.120 7.519 -0.399 RESID 56 (F): N 113.000 113.000 117.763 -4.763 RESID 56 (F): H 8.285 8.285 7.950 0.335 RESID 57 (A): N 119.300 119.300 118.125 1.175 RESID 57 (A): H 8.155 8.155 7.240 0.915 RESID 58 (E): N 119.300 119.300 120.376 -1.076 RESID 58 (E): H 8.130 8.130 8.650 -0.520 RESID 59 (V): N 124.200 124.200 124.131 0.069 RESID 59 (V): H 7.800 7.800 7.831 -0.031 RESID 60 (Q): N 130.300 130.300 125.704 4.596 RESID 60 (Q): H 8.720 8.720 8.574 0.146 RESID 61 (S): N 111.000 111.000 117.629 -6.629 RESID 61 (S): H 7.560 7.560 7.845 -0.285 RESID 62 (V): N 121.900 121.900 125.846 -3.946 RESID 62 (V): H 8.310 8.310 8.636 -0.326 RESID 63 (I): N 127.700 127.700 122.952 4.748 RESID 63 (I): H 8.735 8.735 8.673 0.062 RESID 64 (L): N 130.400 130.400 124.345 6.055 RESID 64 (L): H 9.160 9.160 8.488 0.672 RESID 69 (K): N 116.400 116.400 116.954 -0.554 RESID 69 (K): H 7.665 7.665 8.145 -0.480 RESID 70 (H): N 113.800 113.800 118.977 -5.177 RESID 70 (H): H 7.510 7.510 7.533 -0.023 RESID 71 (A): N 120.500 120.500 127.252 -6.752 RESID 71 (A): H 8.745 8.745 7.884 0.861 RESID 72 (F): N 118.100 118.100 121.478 -3.378 RESID 72 (F): H 8.685 8.685 8.400 0.284 RESID 73 (V): N 125.900 125.900 120.034 5.866 RESID 73 (V): H 9.425 9.425 8.248 1.177 RESID 74 (K): N 129.700 129.700 122.400 7.300 RESID 74 (K): H 8.725 8.725 8.464 0.261 RESID 75 (V): N 118.800 118.800 121.377 -2.577 RESID 75 (V): H 8.385 8.385 8.359 0.026 RESID 76 (Y): N 114.800 114.800 124.675 -9.875 RESID 76 (Y): H 6.995 6.995 8.414 -1.419 RESID 77 (S): N 107.200 107.200 114.773 -7.573 RESID 77 (S): H 7.150 7.150 7.676 -0.526 RESID 78 (R): N 124.900 124.900 125.657 -0.757 RESID 78 (R): H 9.225 9.225 8.968 0.257 RESID 79 (H): N 119.900 119.900 116.157 3.743 RESID 79 (H): H 9.105 9.105 7.592 1.513 RESID 80 (E): N 118.200 118.200 118.921 -0.721 RESID 80 (E): H 7.690 7.690 7.558 0.132 RESID 81 (A): N 123.500 123.500 122.877 0.623 RESID 81 (A): H 7.695 7.695 7.506 0.189 RESID 82 (E): N 116.400 116.400 116.337 0.063 RESID 82 (E): H 8.450 8.450 7.529 0.921 RESID 83 (N): N 118.500 118.500 117.072 1.428 RESID 83 (N): H 7.835 7.835 7.555 0.280 RESID 84 (V): N 118.300 118.300 121.313 -3.013 RESID 84 (V): H 7.785 7.785 7.248 0.537 RESID 85 (L): N 119.400 119.400 117.568 1.832 RESID 85 (L): H 7.590 7.590 7.406 0.184 RESID 86 (Q): N 113.600 113.600 117.282 -3.682 RESID 86 (Q): H 7.985 7.985 7.531 0.454 RESID 87 (N): N 112.000 112.000 117.596 -5.596 RESID 87 (N): H 7.545 7.545 7.412 0.133 RESID 88 (F): N 121.900 121.900 116.765 5.135 RESID 88 (F): H 8.265 8.265 7.693 0.572 RESID 89 (N): N 126.900 126.900 117.454 9.446 RESID 89 (N): H 8.515 8.515 7.461 1.054 RESID 90 (K): N 119.900 119.900 118.565 1.335 RESID 90 (K): H 7.655 7.655 7.410 0.245 RESID 91 (D): N 115.600 115.600 118.876 -3.276 RESID 91 (D): H 8.050 8.050 7.786 0.264 RESID 92 (G): N 108.400 108.400 108.593 -0.193 RESID 92 (G): H 7.425 7.425 8.327 -0.902 RESID 93 (A): N 122.000 122.000 120.419 1.581 RESID 93 (A): H 7.545 7.545 8.410 -0.865 RESID 94 (L): N 115.600 115.600 116.189 -0.589 RESID 94 (L): H 8.455 8.455 8.074 0.381 RESID 96 (L): N 115.700 115.700 114.441 1.259 RESID 96 (L): H 5.775 5.775 7.176 -1.401 RESID 97 (R): N 123.300 123.300 123.641 -0.341 RESID 97 (R): H 8.290 8.290 8.330 -0.040 RESID 98 (T): N 120.000 120.000 117.584 2.416 RESID 98 (T): H 8.280 8.280 8.090 0.190 RESID 99 (R): N 122.300 122.300 125.550 -3.250 RESID 99 (R): H 9.005 9.005 8.775 0.230 RESID 100 (W): N 120.100 120.100 123.090 -2.990 RESID 100 (W): H 8.325 8.325 8.441 -0.116 RESID 101 (G): N 107.300 107.300 107.051 0.249 RESID 101 (G): H 8.940 8.940 8.308 0.632 RESID 102 (V): N 119.800 119.800 119.896 -0.096 RESID 102 (V): H 8.130 8.130 8.271 -0.141 RESID 103 (G): N 117.200 117.200 113.649 3.551 RESID 103 (G): H 9.440 9.440 8.274 1.166 RESID 104 (F): N 120.600 120.600 122.855 -2.255 RESID 104 (F): H 7.280 7.280 8.075 -0.795 RESID 105 (G): N 117.100 117.100 109.660 7.440 RESID 105 (G): H 8.565 8.565 8.360 0.205 RESID 109 (C): N 115.300 115.300 118.967 -3.667 RESID 109 (C): H 6.915 6.915 8.132 -1.217 RESID 110 (C): N 119.000 119.000 120.484 -1.484 RESID 110 (C): H 7.130 7.130 7.878 -0.748 RESID 111 (D): N 128.800 128.800 125.361 3.439 RESID 111 (D): H 8.245 8.245 8.638 -0.393 RESID 112 (Y): N 124.400 124.400 121.291 3.109 RESID 112 (Y): H 8.425 8.425 8.660 -0.235 RESID 113 (Q): N 117.900 117.900 116.980 0.920 RESID 113 (Q): H 8.065 8.065 8.271 -0.206 RESID 114 (H): N 114.200 114.200 115.147 -0.947 RESID 114 (H): H 6.925 6.925 8.034 -1.109 RESID 115 (G): N 109.200 109.200 107.046 2.154 RESID 115 (G): H 8.430 8.430 8.112 0.318 RESID 116 (Y): N 115.800 115.800 119.695 -3.895 RESID 116 (Y): H 6.695 6.695 7.822 -1.127 RESID 117 (S): N 116.200 116.200 116.281 -0.081 RESID 117 (S): H 8.745 8.745 7.861 0.884 RESID 118 (I): N 126.500 126.500 125.034 1.466 RESID 118 (I): H 7.560 7.560 8.283 -0.723 RESID 121 (M): N 124.000 124.000 115.502 8.498 RESID 121 (M): H 8.885 8.885 8.440 0.445 RESID 122 (H): N 113.700 113.700 117.983 -4.283 RESID 122 (H): H 7.855 7.855 7.646 0.209 RESID 123 (R): N 117.500 117.500 119.871 -2.371 RESID 123 (R): H 7.320 7.320 7.890 -0.570 RESID 124 (L): N 119.300 119.300 119.834 -0.534 RESID 124 (L): H 7.120 7.120 7.400 -0.280 RESID 125 (T): N 116.000 116.000 113.368 2.632 RESID 125 (T): H 9.485 9.485 7.663 1.822 RESID 126 (D): N 121.700 121.700 121.082 0.618 RESID 126 (D): H 8.750 8.750 7.635 1.115 RESID 127 (A): N 123.300 123.300 119.086 4.214 RESID 127 (A): H 8.105 8.105 7.340 0.765 RESID 128 (D): N 118.700 118.700 116.518 2.182 RESID 128 (D): H 7.675 7.675 7.866 -0.191 RESID 129 (K): N 120.100 120.100 120.271 -0.171 RESID 129 (K): H 7.985 7.985 7.538 0.447 RESID 130 (K): N 121.500 121.500 117.803 3.697 RESID 130 (K): H 7.705 7.705 7.348 0.357 RESID 131 (W): N 122.200 122.200 117.683 4.517 RESID 131 (W): H 8.905 8.905 7.391 1.514 RESID 132 (S): N 111.800 111.800 111.796 0.004 RESID 132 (S): H 7.880 7.880 7.639 0.241 RESID 133 (V): N 110.900 110.900 118.432 -7.532 RESID 133 (V): H 6.685 6.685 7.335 -0.650 RESID 134 (S): N 112.900 112.900 115.445 -2.545 RESID 134 (S): H 7.495 7.495 7.727 -0.232 RESID 135 (A): N 125.800 125.800 124.052 1.748 RESID 135 (A): H 7.735 7.735 7.423 0.312 RESID 136 (Q): N 118.500 118.500 119.435 -0.935 RESID 136 (Q): H 8.825 8.825 8.463 0.362 RESID 137 (W): N 120.200 120.200 115.651 4.549 RESID 137 (W): H 8.385 8.385 7.197 1.188 RESID 138 (G): N 107.300 107.300 109.593 -2.293 RESID 138 (G): H 8.400 8.400 7.285 1.115 RESID 139 (G): N 101.600 101.600 107.799 -6.199 RESID 139 (G): H 8.400 8.400 8.163 0.237 RESID 140 (T): N 107.900 107.900 116.941 -9.041 RESID 140 (T): H 8.495 8.495 8.433 0.062 RESID 141 (S): N 120.200 120.200 119.005 1.195 RESID 141 (S): H 9.350 9.350 8.520 0.830 RESID 142 (G): N 105.800 105.800 105.984 -0.184 RESID 142 (G): H 7.880 7.880 8.754 -0.874 RESID 143 (Q): N 123.100 123.100 119.826 3.274 RESID 143 (Q): H 7.350 7.350 7.815 -0.465 RESID 145 (L): N 118.500 118.500 116.511 1.989 RESID 145 (L): H 8.130 8.130 8.045 0.085 RESID 146 (V): N 116.600 116.600 113.830 2.770 RESID 146 (V): H 6.550 6.550 7.588 -1.038 RESID 147 (T): N 117.400 117.400 112.936 4.464 RESID 147 (T): H 8.355 8.355 7.329 1.026 RESID 148 (G): N 113.700 113.700 109.062 4.638 RESID 148 (G): H 8.970 8.970 7.763 1.207 RESID 149 (I): N 121.700 121.700 120.892 0.808 RESID 149 (I): H 7.865 7.865 7.629 0.236 RESID 150 (V): N 125.800 125.800 110.892 14.908 RESID 150 (V): H 8.120 8.120 7.906 0.214 RESID 151 (F): N 118.300 118.300 118.182 0.118 RESID 151 (F): H 7.965 7.965 7.567 0.398 RESID 152 (E): N 118.100 118.100 120.562 -2.462 RESID 152 (E): H 9.530 9.530 8.755 0.775 RESID 158 (V): N 126.000 126.000 119.731 6.269 RESID 158 (V): H 8.200 8.200 8.250 -0.050 RESID 159 (G): N 113.000 113.000 112.129 0.871 RESID 159 (G): H 8.440 8.440 8.176 0.264 RESID 160 (E): N 120.700 120.700 117.687 3.013 RESID 160 (E): H 8.270 8.270 8.228 0.042 RESID 162 (V): N 120.000 120.000 119.712 0.288 RESID 162 (V): H 7.960 7.960 8.254 -0.294 N HA C CA CB H RESID 19 (Y): -1.569 ----- ----- ----- ----- 0.066 RESID 20 (D): 4.344 ----- ----- ----- ----- 1.267 RESID 22 (T): -0.379 ----- ----- ----- ----- 0.667 RESID 23 (L): -3.390 ----- ----- ----- ----- -1.492 RESID 26 (D): 5.164 ----- ----- ----- ----- 1.729 RESID 27 (H): -3.276 ----- ----- ----- ----- -0.752 RESID 28 (I): -9.872 ----- ----- ----- ----- -0.070 RESID 29 (K): -4.531 ----- ----- ----- ----- 0.293 RESID 30 (V): 5.449 ----- ----- ----- ----- 0.582 RESID 31 (Y): 7.606 ----- ----- ----- ----- 1.020 RESID 32 (S): 1.674 ----- ----- ----- ----- -0.560 RESID 33 (R): 0.903 ----- ----- ----- ----- 0.797 RESID 34 (T): 3.308 ----- ----- ----- ----- 0.553 RESID 35 (L): 2.382 ----- ----- ----- ----- 1.659 RESID 36 (F): -4.668 ----- ----- ----- ----- -0.577 RESID 37 (I): -0.057 ----- ----- ----- ----- 0.753 RESID 38 (G): 0.817 ----- ----- ----- ----- -0.038 RESID 39 (G): -1.589 ----- ----- ----- ----- 0.324 RESID 40 (V): 5.302 ----- ----- ----- ----- -0.401 RESID 42 (L): -1.354 ----- ----- ----- ----- 0.284 RESID 43 (N): -5.129 ----- ----- ----- ----- -0.307 RESID 44 (M): 11.452 ----- ----- ----- ----- 0.002 RESID 45 (K): 3.052 ----- ----- ----- ----- 1.513 RESID 46 (E): -4.607 ----- ----- ----- ----- 1.124 RESID 47 (W): -3.718 ----- ----- ----- ----- -0.046 RESID 48 (D): -0.059 ----- ----- ----- ----- -1.239 RESID 49 (L): 0.370 ----- ----- ----- ----- -0.008 RESID 50 (A): -2.568 ----- ----- ----- ----- 0.090 RESID 51 (N): -0.063 ----- ----- ----- ----- 0.010 RESID 52 (V): 3.721 ----- ----- ----- ----- 0.553 RESID 53 (L): -2.689 ----- ----- ----- ----- -0.535 RESID 54 (K): 1.140 ----- ----- ----- ----- -0.399 RESID 56 (F): -4.763 ----- ----- ----- ----- 0.335 RESID 57 (A): 1.175 ----- ----- ----- ----- 0.915 RESID 58 (E): -1.076 ----- ----- ----- ----- -0.520 RESID 59 (V): 0.069 ----- ----- ----- ----- -0.031 RESID 60 (Q): 4.596 ----- ----- ----- ----- 0.146 RESID 61 (S): -6.629 ----- ----- ----- ----- -0.285 RESID 62 (V): -3.946 ----- ----- ----- ----- -0.326 RESID 63 (I): 4.748 ----- ----- ----- ----- 0.062 RESID 64 (L): 6.055 ----- ----- ----- ----- 0.672 RESID 69 (K): -0.554 ----- ----- ----- ----- -0.480 RESID 70 (H): -5.177 ----- ----- ----- ----- -0.023 RESID 71 (A): -6.752 ----- ----- ----- ----- 0.861 RESID 72 (F): -3.378 ----- ----- ----- ----- 0.284 RESID 73 (V): 5.866 ----- ----- ----- ----- 1.177 RESID 74 (K): 7.300 ----- ----- ----- ----- 0.261 RESID 75 (V): -2.577 ----- ----- ----- ----- 0.026 RESID 76 (Y): -9.875 ----- ----- ----- ----- -1.419 RESID 77 (S): -7.573 ----- ----- ----- ----- -0.526 RESID 78 (R): -0.757 ----- ----- ----- ----- 0.257 RESID 79 (H): 3.743 ----- ----- ----- ----- 1.513 RESID 80 (E): -0.721 ----- ----- ----- ----- 0.132 RESID 81 (A): 0.623 ----- ----- ----- ----- 0.189 RESID 82 (E): 0.063 ----- ----- ----- ----- 0.921 RESID 83 (N): 1.428 ----- ----- ----- ----- 0.280 RESID 84 (V): -3.013 ----- ----- ----- ----- 0.537 RESID 85 (L): 1.832 ----- ----- ----- ----- 0.184 RESID 86 (Q): -3.682 ----- ----- ----- ----- 0.454 RESID 87 (N): -5.596 ----- ----- ----- ----- 0.133 RESID 88 (F): 5.135 ----- ----- ----- ----- 0.572 RESID 89 (N): 9.446 ----- ----- ----- ----- 1.054 RESID 90 (K): 1.335 ----- ----- ----- ----- 0.245 RESID 91 (D): -3.276 ----- ----- ----- ----- 0.264 RESID 92 (G): -0.193 ----- ----- ----- ----- -0.902 RESID 93 (A): 1.581 ----- ----- ----- ----- -0.865 RESID 94 (L): -0.589 ----- ----- ----- ----- 0.381 RESID 96 (L): 1.259 ----- ----- ----- ----- -1.401 RESID 97 (R): -0.341 ----- ----- ----- ----- -0.040 RESID 98 (T): 2.416 ----- ----- ----- ----- 0.190 RESID 99 (R): -3.250 ----- ----- ----- ----- 0.230 RESID 100 (W): -2.990 ----- ----- ----- ----- -0.116 RESID 101 (G): 0.249 ----- ----- ----- ----- 0.632 RESID 102 (V): -0.096 ----- ----- ----- ----- -0.141 RESID 103 (G): 3.551 ----- ----- ----- ----- 1.166 RESID 104 (F): -2.255 ----- ----- ----- ----- -0.795 RESID 105 (G): 7.440 ----- ----- ----- ----- 0.205 RESID 109 (C): -3.667 ----- ----- ----- ----- -1.217 RESID 110 (C): -1.484 ----- ----- ----- ----- -0.748 RESID 111 (D): 3.439 ----- ----- ----- ----- -0.393 RESID 112 (Y): 3.109 ----- ----- ----- ----- -0.235 RESID 113 (Q): 0.920 ----- ----- ----- ----- -0.206 RESID 114 (H): -0.947 ----- ----- ----- ----- -1.109 RESID 115 (G): 2.154 ----- ----- ----- ----- 0.318 RESID 116 (Y): -3.895 ----- ----- ----- ----- -1.127 RESID 117 (S): -0.081 ----- ----- ----- ----- 0.884 RESID 118 (I): 1.466 ----- ----- ----- ----- -0.723 RESID 121 (M): 8.498 ----- ----- ----- ----- 0.445 RESID 122 (H): -4.283 ----- ----- ----- ----- 0.209 RESID 123 (R): -2.371 ----- ----- ----- ----- -0.570 RESID 124 (L): -0.534 ----- ----- ----- ----- -0.280 RESID 125 (T): 2.632 ----- ----- ----- ----- 1.822 RESID 126 (D): 0.618 ----- ----- ----- ----- 1.115 RESID 127 (A): 4.214 ----- ----- ----- ----- 0.765 RESID 128 (D): 2.182 ----- ----- ----- ----- -0.191 RESID 129 (K): -0.171 ----- ----- ----- ----- 0.447 RESID 130 (K): 3.697 ----- ----- ----- ----- 0.357 RESID 131 (W): 4.517 ----- ----- ----- ----- 1.514 RESID 132 (S): 0.004 ----- ----- ----- ----- 0.241 RESID 133 (V): -7.532 ----- ----- ----- ----- -0.650 RESID 134 (S): -2.545 ----- ----- ----- ----- -0.232 RESID 135 (A): 1.748 ----- ----- ----- ----- 0.312 RESID 136 (Q): -0.935 ----- ----- ----- ----- 0.362 RESID 137 (W): 4.549 ----- ----- ----- ----- 1.188 RESID 138 (G): -2.293 ----- ----- ----- ----- 1.115 RESID 139 (G): -6.199 ----- ----- ----- ----- 0.237 RESID 140 (T): -9.041 ----- ----- ----- ----- 0.062 RESID 141 (S): 1.195 ----- ----- ----- ----- 0.830 RESID 142 (G): -0.184 ----- ----- ----- ----- -0.874 RESID 143 (Q): 3.274 ----- ----- ----- ----- -0.465 RESID 145 (L): 1.989 ----- ----- ----- ----- 0.085 RESID 146 (V): 2.770 ----- ----- ----- ----- -1.038 RESID 147 (T): 4.464 ----- ----- ----- ----- 1.026 RESID 148 (G): 4.638 ----- ----- ----- ----- 1.207 RESID 149 (I): 0.808 ----- ----- ----- ----- 0.236 RESID 150 (V): 14.908 ----- ----- ----- ----- 0.214 RESID 151 (F): 0.118 ----- ----- ----- ----- 0.398 RESID 152 (E): -2.462 ----- ----- ----- ----- 0.775 RESID 158 (V): 6.269 ----- ----- ----- ----- -0.050 RESID 159 (G): 0.871 ----- ----- ----- ----- 0.264 RESID 160 (E): 3.013 ----- ----- ----- ----- 0.042 RESID 162 (V): 0.288 ----- ----- ----- ----- -0.294 DATA CS_STAT_INFO N RMS: 4.286 ppm Count: 123 Average Difference: -0.386 +/- 4.286 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 123 Average Difference: -0.163 +/- 0.704 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 123.984 -1.784 RESID 18 (S): H 8.786 8.786 8.956 -0.170 RESID 19 (Y): N 115.700 115.700 115.291 0.409 RESID 19 (Y): H 8.135 8.135 8.071 0.064 RESID 20 (D): N 126.400 126.400 119.191 7.209 RESID 20 (D): H 9.595 9.595 8.012 1.583 RESID 22 (T): N 113.200 113.200 111.604 1.596 RESID 22 (T): H 8.875 8.875 7.473 1.402 RESID 23 (L): N 122.800 122.800 124.616 -1.816 RESID 23 (L): H 6.765 6.765 8.701 -1.936 RESID 26 (D): N 123.500 123.500 116.282 7.218 RESID 26 (D): H 9.395 9.395 8.832 0.563 RESID 27 (H): N 116.900 116.900 117.835 -0.935 RESID 27 (H): H 7.965 7.965 7.875 0.090 RESID 28 (I): N 113.200 113.200 125.831 -12.631 RESID 28 (I): H 8.115 8.115 8.408 -0.293 RESID 29 (K): N 123.200 123.200 127.955 -4.755 RESID 29 (K): H 8.610 8.610 8.454 0.156 RESID 30 (V): N 122.300 122.300 121.547 0.753 RESID 30 (V): H 8.130 8.130 7.783 0.347 RESID 31 (Y): N 124.000 124.000 127.137 -3.137 RESID 31 (Y): H 8.520 8.520 8.412 0.108 RESID 32 (S): N 117.600 117.600 114.310 3.290 RESID 32 (S): H 7.295 7.295 8.676 -1.381 RESID 33 (R): N 125.000 125.000 121.959 3.041 RESID 33 (R): H 9.485 9.485 8.754 0.731 RESID 34 (T): N 119.400 119.400 117.532 1.868 RESID 34 (T): H 9.235 9.235 7.977 1.258 RESID 35 (L): N 126.200 126.200 129.326 -3.126 RESID 35 (L): H 9.510 9.510 8.361 1.149 RESID 36 (F): N 124.000 124.000 127.473 -3.473 RESID 36 (F): H 8.820 8.820 9.427 -0.607 RESID 37 (I): N 127.200 127.200 125.095 2.105 RESID 37 (I): H 8.260 8.260 7.597 0.663 RESID 38 (G): N 112.400 112.400 111.439 0.961 RESID 38 (G): H 8.670 8.670 8.384 0.286 RESID 39 (G): N 108.300 108.300 108.659 -0.359 RESID 39 (G): H 8.360 8.360 8.252 0.108 RESID 40 (V): N 121.200 121.200 116.719 4.481 RESID 40 (V): H 7.380 7.380 7.185 0.195 RESID 42 (L): N 120.800 120.800 122.130 -1.330 RESID 42 (L): H 8.225 8.225 7.726 0.499 RESID 43 (N): N 112.300 112.300 121.682 -9.382 RESID 43 (N): H 7.980 7.980 8.714 -0.734 RESID 44 (M): N 122.000 122.000 117.666 4.334 RESID 44 (M): H 7.470 7.470 7.769 -0.299 RESID 45 (K): N 124.100 124.100 121.954 2.146 RESID 45 (K): H 8.945 8.945 8.232 0.713 RESID 46 (E): N 122.400 122.400 124.173 -1.773 RESID 46 (E): H 9.985 9.985 8.893 1.092 RESID 47 (W): N 115.200 115.200 118.328 -3.128 RESID 47 (W): H 7.840 7.840 7.677 0.163 RESID 48 (D): N 118.900 118.900 119.479 -0.579 RESID 48 (D): H 6.700 6.700 8.056 -1.356 RESID 49 (L): N 120.300 120.300 119.562 0.738 RESID 49 (L): H 7.555 7.555 7.543 0.012 RESID 50 (A): N 118.800 118.800 121.531 -2.731 RESID 50 (A): H 7.705 7.705 7.598 0.107 RESID 51 (N): N 115.900 115.900 116.028 -0.128 RESID 51 (N): H 7.805 7.805 7.880 -0.075 RESID 52 (V): N 116.000 116.000 110.277 5.723 RESID 52 (V): H 7.855 7.855 7.264 0.591 RESID 53 (L): N 116.700 116.700 119.601 -2.901 RESID 53 (L): H 6.925 6.925 7.540 -0.615 RESID 54 (K): N 122.400 122.400 121.211 1.189 RESID 54 (K): H 7.120 7.120 7.567 -0.447 RESID 56 (F): N 113.000 113.000 112.174 0.826 RESID 56 (F): H 8.285 8.285 7.962 0.323 RESID 57 (A): N 119.300 119.300 119.109 0.191 RESID 57 (A): H 8.155 8.155 7.068 1.087 RESID 58 (E): N 119.300 119.300 120.714 -1.414 RESID 58 (E): H 8.130 8.130 8.639 -0.509 RESID 59 (V): N 124.200 124.200 123.506 0.694 RESID 59 (V): H 7.800 7.800 7.955 -0.155 RESID 60 (Q): N 130.300 130.300 125.856 4.444 RESID 60 (Q): H 8.720 8.720 8.771 -0.051 RESID 61 (S): N 111.000 111.000 114.569 -3.569 RESID 61 (S): H 7.560 7.560 7.696 -0.136 RESID 62 (V): N 121.900 121.900 125.097 -3.197 RESID 62 (V): H 8.310 8.310 8.386 -0.076 RESID 63 (I): N 127.700 127.700 127.814 -0.114 RESID 63 (I): H 8.735 8.735 9.006 -0.271 RESID 64 (L): N 130.400 130.400 125.952 4.448 RESID 64 (L): H 9.160 9.160 8.413 0.747 RESID 69 (K): N 116.400 116.400 116.081 0.319 RESID 69 (K): H 7.665 7.665 7.825 -0.160 RESID 70 (H): N 113.800 113.800 116.014 -2.214 RESID 70 (H): H 7.510 7.510 7.419 0.091 RESID 71 (A): N 120.500 120.500 122.423 -1.923 RESID 71 (A): H 8.745 8.745 7.666 1.079 RESID 72 (F): N 118.100 118.100 119.873 -1.773 RESID 72 (F): H 8.685 8.685 8.817 -0.132 RESID 73 (V): N 125.900 125.900 115.675 10.225 RESID 73 (V): H 9.425 9.425 9.260 0.165 RESID 74 (K): N 129.700 129.700 123.114 6.586 RESID 74 (K): H 8.725 8.725 8.491 0.234 RESID 75 (V): N 118.800 118.800 120.244 -1.444 RESID 75 (V): H 8.385 8.385 8.561 -0.176 RESID 76 (Y): N 114.800 114.800 124.152 -9.352 RESID 76 (Y): H 6.995 6.995 8.149 -1.154 RESID 77 (S): N 107.200 107.200 113.697 -6.497 RESID 77 (S): H 7.150 7.150 7.636 -0.486 RESID 78 (R): N 124.900 124.900 125.310 -0.410 RESID 78 (R): H 9.225 9.225 8.831 0.394 RESID 79 (H): N 119.900 119.900 118.355 1.545 RESID 79 (H): H 9.105 9.105 7.749 1.356 RESID 80 (E): N 118.200 118.200 118.704 -0.504 RESID 80 (E): H 7.690 7.690 7.776 -0.086 RESID 81 (A): N 123.500 123.500 122.900 0.600 RESID 81 (A): H 7.695 7.695 7.397 0.298 RESID 82 (E): N 116.400 116.400 116.978 -0.578 RESID 82 (E): H 8.450 8.450 7.774 0.676 RESID 83 (N): N 118.500 118.500 117.167 1.333 RESID 83 (N): H 7.835 7.835 7.529 0.306 RESID 84 (V): N 118.300 118.300 121.035 -2.735 RESID 84 (V): H 7.785 7.785 7.383 0.402 RESID 85 (L): N 119.400 119.400 118.906 0.494 RESID 85 (L): H 7.590 7.590 7.488 0.102 RESID 86 (Q): N 113.600 113.600 114.869 -1.269 RESID 86 (Q): H 7.985 7.985 7.506 0.479 RESID 87 (N): N 112.000 112.000 118.006 -6.006 RESID 87 (N): H 7.545 7.545 7.592 -0.047 RESID 88 (F): N 121.900 121.900 116.157 5.743 RESID 88 (F): H 8.265 8.265 7.623 0.642 RESID 89 (N): N 126.900 126.900 116.520 10.380 RESID 89 (N): H 8.515 8.515 7.651 0.864 RESID 90 (K): N 119.900 119.900 118.163 1.737 RESID 90 (K): H 7.655 7.655 7.642 0.013 RESID 91 (D): N 115.600 115.600 119.365 -3.765 RESID 91 (D): H 8.050 8.050 7.777 0.273 RESID 92 (G): N 108.400 108.400 108.267 0.133 RESID 92 (G): H 7.425 7.425 8.211 -0.786 RESID 93 (A): N 122.000 122.000 121.749 0.251 RESID 93 (A): H 7.545 7.545 8.092 -0.547 RESID 94 (L): N 115.600 115.600 122.294 -6.694 RESID 94 (L): H 8.455 8.455 8.594 -0.139 RESID 96 (L): N 115.700 115.700 119.035 -3.335 RESID 96 (L): H 5.775 5.775 7.438 -1.663 RESID 97 (R): N 123.300 123.300 126.301 -3.001 RESID 97 (R): H 8.290 8.290 8.892 -0.602 RESID 98 (T): N 120.000 120.000 121.243 -1.243 RESID 98 (T): H 8.280 8.280 7.561 0.719 RESID 99 (R): N 122.300 122.300 126.157 -3.857 RESID 99 (R): H 9.005 9.005 9.210 -0.205 RESID 100 (W): N 120.100 120.100 120.880 -0.780 RESID 100 (W): H 8.325 8.325 8.161 0.164 RESID 101 (G): N 107.300 107.300 107.604 -0.304 RESID 101 (G): H 8.940 8.940 8.925 0.015 RESID 102 (V): N 119.800 119.800 119.463 0.337 RESID 102 (V): H 8.130 8.130 8.497 -0.367 RESID 103 (G): N 117.200 117.200 114.446 2.754 RESID 103 (G): H 9.440 9.440 8.306 1.134 RESID 104 (F): N 120.600 120.600 122.118 -1.518 RESID 104 (F): H 7.280 7.280 7.834 -0.554 RESID 105 (G): N 117.100 117.100 114.848 2.252 RESID 105 (G): H 8.565 8.565 7.672 0.893 RESID 109 (C): N 115.300 115.300 121.457 -6.157 RESID 109 (C): H 6.915 6.915 8.840 -1.925 RESID 110 (C): N 119.000 119.000 118.689 0.311 RESID 110 (C): H 7.130 7.130 8.173 -1.043 RESID 111 (D): N 128.800 128.800 119.242 9.558 RESID 111 (D): H 8.245 8.245 7.668 0.577 RESID 112 (Y): N 124.400 124.400 120.030 4.370 RESID 112 (Y): H 8.425 8.425 8.623 -0.198 RESID 113 (Q): N 117.900 117.900 116.284 1.616 RESID 113 (Q): H 8.065 8.065 7.856 0.209 RESID 114 (H): N 114.200 114.200 116.317 -2.117 RESID 114 (H): H 6.925 6.925 7.729 -0.804 RESID 115 (G): N 109.200 109.200 106.965 2.235 RESID 115 (G): H 8.430 8.430 8.034 0.396 RESID 116 (Y): N 115.800 115.800 120.423 -4.623 RESID 116 (Y): H 6.695 6.695 7.602 -0.907 RESID 117 (S): N 116.200 116.200 113.393 2.807 RESID 117 (S): H 8.745 8.745 7.628 1.117 RESID 118 (I): N 126.500 126.500 123.295 3.205 RESID 118 (I): H 7.560 7.560 8.568 -1.008 RESID 121 (M): N 124.000 124.000 117.371 6.629 RESID 121 (M): H 8.885 8.885 8.365 0.520 RESID 122 (H): N 113.700 113.700 116.925 -3.225 RESID 122 (H): H 7.855 7.855 8.802 -0.947 RESID 123 (R): N 117.500 117.500 118.598 -1.098 RESID 123 (R): H 7.320 7.320 8.318 -0.998 RESID 124 (L): N 119.300 119.300 121.616 -2.316 RESID 124 (L): H 7.120 7.120 7.279 -0.159 RESID 125 (T): N 116.000 116.000 114.612 1.388 RESID 125 (T): H 9.485 9.485 7.943 1.542 RESID 126 (D): N 121.700 121.700 121.549 0.151 RESID 126 (D): H 8.750 8.750 7.705 1.045 RESID 127 (A): N 123.300 123.300 120.036 3.264 RESID 127 (A): H 8.105 8.105 7.370 0.735 RESID 128 (D): N 118.700 118.700 117.219 1.481 RESID 128 (D): H 7.675 7.675 7.717 -0.042 RESID 129 (K): N 120.100 120.100 120.341 -0.241 RESID 129 (K): H 7.985 7.985 7.517 0.468 RESID 130 (K): N 121.500 121.500 119.127 2.373 RESID 130 (K): H 7.705 7.705 7.387 0.318 RESID 131 (W): N 122.200 122.200 115.166 7.034 RESID 131 (W): H 8.905 8.905 7.300 1.605 RESID 132 (S): N 111.800 111.800 114.560 -2.760 RESID 132 (S): H 7.880 7.880 7.504 0.376 RESID 133 (V): N 110.900 110.900 119.601 -8.701 RESID 133 (V): H 6.685 6.685 7.284 -0.599 RESID 134 (S): N 112.900 112.900 116.567 -3.667 RESID 134 (S): H 7.495 7.495 7.883 -0.388 RESID 135 (A): N 125.800 125.800 122.712 3.088 RESID 135 (A): H 7.735 7.735 7.984 -0.249 RESID 136 (Q): N 118.500 118.500 119.218 -0.718 RESID 136 (Q): H 8.825 8.825 7.405 1.420 RESID 137 (W): N 120.200 120.200 124.815 -4.615 RESID 137 (W): H 8.385 8.385 8.544 -0.159 RESID 138 (G): N 107.300 107.300 112.559 -5.259 RESID 138 (G): H 8.400 8.400 8.305 0.095 RESID 139 (G): N 101.600 101.600 105.923 -4.323 RESID 139 (G): H 8.400 8.400 8.370 0.030 RESID 140 (T): N 107.900 107.900 114.003 -6.103 RESID 140 (T): H 8.495 8.495 8.315 0.180 RESID 141 (S): N 120.200 120.200 114.334 5.866 RESID 141 (S): H 9.350 9.350 8.546 0.804 RESID 142 (G): N 105.800 105.800 107.658 -1.858 RESID 142 (G): H 7.880 7.880 8.237 -0.357 RESID 143 (Q): N 123.100 123.100 117.001 6.099 RESID 143 (Q): H 7.350 7.350 7.694 -0.344 RESID 145 (L): N 118.500 118.500 115.182 3.318 RESID 145 (L): H 8.130 8.130 7.733 0.397 RESID 146 (V): N 116.600 116.600 113.146 3.454 RESID 146 (V): H 6.550 6.550 7.565 -1.015 RESID 147 (T): N 117.400 117.400 108.796 8.604 RESID 147 (T): H 8.355 8.355 7.556 0.799 RESID 148 (G): N 113.700 113.700 109.932 3.768 RESID 148 (G): H 8.970 8.970 8.088 0.882 RESID 149 (I): N 121.700 121.700 119.730 1.970 RESID 149 (I): H 7.865 7.865 7.488 0.377 RESID 150 (V): N 125.800 125.800 111.560 14.240 RESID 150 (V): H 8.120 8.120 7.825 0.295 RESID 151 (F): N 118.300 118.300 118.002 0.298 RESID 151 (F): H 7.965 7.965 7.533 0.432 RESID 152 (E): N 118.100 118.100 121.376 -3.276 RESID 152 (E): H 9.530 9.530 7.801 1.729 RESID 158 (V): N 126.000 126.000 120.932 5.068 RESID 158 (V): H 8.200 8.200 8.047 0.153 RESID 159 (G): N 113.000 113.000 111.491 1.509 RESID 159 (G): H 8.440 8.440 8.503 -0.063 RESID 160 (E): N 120.700 120.700 120.875 -0.175 RESID 160 (E): H 8.270 8.270 7.882 0.388 RESID 162 (V): N 120.000 120.000 119.733 0.267 RESID 162 (V): H 7.960 7.960 7.521 0.439 N HA C CA CB H RESID 19 (Y): 0.409 ----- ----- ----- ----- 0.064 RESID 20 (D): 7.209 ----- ----- ----- ----- 1.583 RESID 22 (T): 1.596 ----- ----- ----- ----- 1.402 RESID 23 (L): -1.816 ----- ----- ----- ----- -1.936 RESID 26 (D): 7.218 ----- ----- ----- ----- 0.563 RESID 27 (H): -0.935 ----- ----- ----- ----- 0.090 RESID 28 (I): -12.631 ----- ----- ----- ----- -0.293 RESID 29 (K): -4.755 ----- ----- ----- ----- 0.156 RESID 30 (V): 0.753 ----- ----- ----- ----- 0.347 RESID 31 (Y): -3.137 ----- ----- ----- ----- 0.108 RESID 32 (S): 3.290 ----- ----- ----- ----- -1.381 RESID 33 (R): 3.041 ----- ----- ----- ----- 0.731 RESID 34 (T): 1.868 ----- ----- ----- ----- 1.258 RESID 35 (L): -3.126 ----- ----- ----- ----- 1.149 RESID 36 (F): -3.473 ----- ----- ----- ----- -0.607 RESID 37 (I): 2.105 ----- ----- ----- ----- 0.663 RESID 38 (G): 0.961 ----- ----- ----- ----- 0.286 RESID 39 (G): -0.359 ----- ----- ----- ----- 0.108 RESID 40 (V): 4.481 ----- ----- ----- ----- 0.195 RESID 42 (L): -1.330 ----- ----- ----- ----- 0.499 RESID 43 (N): -9.382 ----- ----- ----- ----- -0.734 RESID 44 (M): 4.334 ----- ----- ----- ----- -0.299 RESID 45 (K): 2.146 ----- ----- ----- ----- 0.713 RESID 46 (E): -1.773 ----- ----- ----- ----- 1.092 RESID 47 (W): -3.128 ----- ----- ----- ----- 0.163 RESID 48 (D): -0.579 ----- ----- ----- ----- -1.356 RESID 49 (L): 0.738 ----- ----- ----- ----- 0.012 RESID 50 (A): -2.731 ----- ----- ----- ----- 0.107 RESID 51 (N): -0.128 ----- ----- ----- ----- -0.075 RESID 52 (V): 5.723 ----- ----- ----- ----- 0.591 RESID 53 (L): -2.901 ----- ----- ----- ----- -0.615 RESID 54 (K): 1.189 ----- ----- ----- ----- -0.447 RESID 56 (F): 0.826 ----- ----- ----- ----- 0.323 RESID 57 (A): 0.191 ----- ----- ----- ----- 1.087 RESID 58 (E): -1.414 ----- ----- ----- ----- -0.509 RESID 59 (V): 0.694 ----- ----- ----- ----- -0.155 RESID 60 (Q): 4.444 ----- ----- ----- ----- -0.051 RESID 61 (S): -3.569 ----- ----- ----- ----- -0.136 RESID 62 (V): -3.197 ----- ----- ----- ----- -0.076 RESID 63 (I): -0.114 ----- ----- ----- ----- -0.271 RESID 64 (L): 4.448 ----- ----- ----- ----- 0.747 RESID 69 (K): 0.319 ----- ----- ----- ----- -0.160 RESID 70 (H): -2.214 ----- ----- ----- ----- 0.091 RESID 71 (A): -1.923 ----- ----- ----- ----- 1.079 RESID 72 (F): -1.773 ----- ----- ----- ----- -0.132 RESID 73 (V): 10.225 ----- ----- ----- ----- 0.165 RESID 74 (K): 6.586 ----- ----- ----- ----- 0.234 RESID 75 (V): -1.444 ----- ----- ----- ----- -0.176 RESID 76 (Y): -9.352 ----- ----- ----- ----- -1.154 RESID 77 (S): -6.497 ----- ----- ----- ----- -0.486 RESID 78 (R): -0.410 ----- ----- ----- ----- 0.394 RESID 79 (H): 1.545 ----- ----- ----- ----- 1.356 RESID 80 (E): -0.504 ----- ----- ----- ----- -0.086 RESID 81 (A): 0.600 ----- ----- ----- ----- 0.298 RESID 82 (E): -0.578 ----- ----- ----- ----- 0.676 RESID 83 (N): 1.333 ----- ----- ----- ----- 0.306 RESID 84 (V): -2.735 ----- ----- ----- ----- 0.402 RESID 85 (L): 0.494 ----- ----- ----- ----- 0.102 RESID 86 (Q): -1.269 ----- ----- ----- ----- 0.479 RESID 87 (N): -6.006 ----- ----- ----- ----- -0.047 RESID 88 (F): 5.743 ----- ----- ----- ----- 0.642 RESID 89 (N): 10.380 ----- ----- ----- ----- 0.864 RESID 90 (K): 1.737 ----- ----- ----- ----- 0.013 RESID 91 (D): -3.765 ----- ----- ----- ----- 0.273 RESID 92 (G): 0.133 ----- ----- ----- ----- -0.786 RESID 93 (A): 0.251 ----- ----- ----- ----- -0.547 RESID 94 (L): -6.694 ----- ----- ----- ----- -0.139 RESID 96 (L): -3.335 ----- ----- ----- ----- -1.663 RESID 97 (R): -3.001 ----- ----- ----- ----- -0.602 RESID 98 (T): -1.243 ----- ----- ----- ----- 0.719 RESID 99 (R): -3.857 ----- ----- ----- ----- -0.205 RESID 100 (W): -0.780 ----- ----- ----- ----- 0.164 RESID 101 (G): -0.304 ----- ----- ----- ----- 0.015 RESID 102 (V): 0.337 ----- ----- ----- ----- -0.367 RESID 103 (G): 2.754 ----- ----- ----- ----- 1.134 RESID 104 (F): -1.518 ----- ----- ----- ----- -0.554 RESID 105 (G): 2.252 ----- ----- ----- ----- 0.893 RESID 109 (C): -6.157 ----- ----- ----- ----- -1.925 RESID 110 (C): 0.311 ----- ----- ----- ----- -1.043 RESID 111 (D): 9.558 ----- ----- ----- ----- 0.577 RESID 112 (Y): 4.370 ----- ----- ----- ----- -0.198 RESID 113 (Q): 1.616 ----- ----- ----- ----- 0.209 RESID 114 (H): -2.117 ----- ----- ----- ----- -0.804 RESID 115 (G): 2.235 ----- ----- ----- ----- 0.396 RESID 116 (Y): -4.623 ----- ----- ----- ----- -0.907 RESID 117 (S): 2.807 ----- ----- ----- ----- 1.117 RESID 118 (I): 3.205 ----- ----- ----- ----- -1.008 RESID 121 (M): 6.629 ----- ----- ----- ----- 0.520 RESID 122 (H): -3.225 ----- ----- ----- ----- -0.947 RESID 123 (R): -1.098 ----- ----- ----- ----- -0.998 RESID 124 (L): -2.316 ----- ----- ----- ----- -0.159 RESID 125 (T): 1.388 ----- ----- ----- ----- 1.542 RESID 126 (D): 0.151 ----- ----- ----- ----- 1.045 RESID 127 (A): 3.264 ----- ----- ----- ----- 0.735 RESID 128 (D): 1.481 ----- ----- ----- ----- -0.042 RESID 129 (K): -0.241 ----- ----- ----- ----- 0.468 RESID 130 (K): 2.373 ----- ----- ----- ----- 0.318 RESID 131 (W): 7.034 ----- ----- ----- ----- 1.605 RESID 132 (S): -2.760 ----- ----- ----- ----- 0.376 RESID 133 (V): -8.701 ----- ----- ----- ----- -0.599 RESID 134 (S): -3.667 ----- ----- ----- ----- -0.388 RESID 135 (A): 3.088 ----- ----- ----- ----- -0.249 RESID 136 (Q): -0.718 ----- ----- ----- ----- 1.420 RESID 137 (W): -4.615 ----- ----- ----- ----- -0.159 RESID 138 (G): -5.259 ----- ----- ----- ----- 0.095 RESID 139 (G): -4.323 ----- ----- ----- ----- 0.030 RESID 140 (T): -6.103 ----- ----- ----- ----- 0.180 RESID 141 (S): 5.866 ----- ----- ----- ----- 0.804 RESID 142 (G): -1.858 ----- ----- ----- ----- -0.357 RESID 143 (Q): 6.099 ----- ----- ----- ----- -0.344 RESID 145 (L): 3.318 ----- ----- ----- ----- 0.397 RESID 146 (V): 3.454 ----- ----- ----- ----- -1.015 RESID 147 (T): 8.604 ----- ----- ----- ----- 0.799 RESID 148 (G): 3.768 ----- ----- ----- ----- 0.882 RESID 149 (I): 1.970 ----- ----- ----- ----- 0.377 RESID 150 (V): 14.240 ----- ----- ----- ----- 0.295 RESID 151 (F): 0.298 ----- ----- ----- ----- 0.432 RESID 152 (E): -3.276 ----- ----- ----- ----- 1.729 RESID 158 (V): 5.068 ----- ----- ----- ----- 0.153 RESID 159 (G): 1.509 ----- ----- ----- ----- -0.063 RESID 160 (E): -0.175 ----- ----- ----- ----- 0.388 RESID 162 (V): 0.267 ----- ----- ----- ----- 0.439 DATA CS_STAT_INFO N RMS: 4.222 ppm Count: 123 Average Difference: -0.192 +/- 4.235 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 123 Average Difference: -0.116 +/- 0.722 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 121.074 1.126 RESID 18 (S): H 8.786 8.786 8.027 0.759 RESID 19 (Y): N 115.700 115.700 124.163 -8.463 RESID 19 (Y): H 8.135 8.135 8.413 -0.278 RESID 20 (D): N 126.400 126.400 120.797 5.603 RESID 20 (D): H 9.595 9.595 8.967 0.628 RESID 22 (T): N 113.200 113.200 114.005 -0.805 RESID 22 (T): H 8.875 8.875 8.276 0.599 RESID 23 (L): N 122.800 122.800 124.452 -1.652 RESID 23 (L): H 6.765 6.765 7.412 -0.647 RESID 26 (D): N 123.500 123.500 120.816 2.684 RESID 26 (D): H 9.395 9.395 8.844 0.551 RESID 27 (H): N 116.900 116.900 119.077 -2.177 RESID 27 (H): H 7.965 7.965 8.276 -0.311 RESID 28 (I): N 113.200 113.200 126.806 -13.606 RESID 28 (I): H 8.115 8.115 8.398 -0.283 RESID 29 (K): N 123.200 123.200 127.238 -4.038 RESID 29 (K): H 8.610 8.610 8.380 0.230 RESID 30 (V): N 122.300 122.300 112.846 9.454 RESID 30 (V): H 8.130 8.130 7.656 0.474 RESID 31 (Y): N 124.000 124.000 123.631 0.369 RESID 31 (Y): H 8.520 8.520 8.153 0.367 RESID 32 (S): N 117.600 117.600 123.532 -5.932 RESID 32 (S): H 7.295 7.295 8.396 -1.101 RESID 33 (R): N 125.000 125.000 126.371 -1.371 RESID 33 (R): H 9.485 9.485 8.338 1.147 RESID 34 (T): N 119.400 119.400 115.656 3.744 RESID 34 (T): H 9.235 9.235 7.592 1.643 RESID 35 (L): N 126.200 126.200 127.859 -1.659 RESID 35 (L): H 9.510 9.510 8.425 1.085 RESID 36 (F): N 124.000 124.000 123.013 0.987 RESID 36 (F): H 8.820 8.820 9.041 -0.221 RESID 37 (I): N 127.200 127.200 118.983 8.217 RESID 37 (I): H 8.260 8.260 8.703 -0.443 RESID 38 (G): N 112.400 112.400 108.306 4.094 RESID 38 (G): H 8.670 8.670 8.309 0.361 RESID 39 (G): N 108.300 108.300 108.135 0.165 RESID 39 (G): H 8.360 8.360 8.052 0.308 RESID 40 (V): N 121.200 121.200 118.087 3.113 RESID 40 (V): H 7.380 7.380 7.417 -0.037 RESID 42 (L): N 120.800 120.800 116.794 4.006 RESID 42 (L): H 8.225 8.225 7.394 0.831 RESID 43 (N): N 112.300 112.300 121.823 -9.523 RESID 43 (N): H 7.980 7.980 8.572 -0.592 RESID 44 (M): N 122.000 122.000 115.787 6.213 RESID 44 (M): H 7.470 7.470 7.568 -0.098 RESID 45 (K): N 124.100 124.100 125.977 -1.877 RESID 45 (K): H 8.945 8.945 8.145 0.800 RESID 46 (E): N 122.400 122.400 125.590 -3.190 RESID 46 (E): H 9.985 9.985 8.818 1.167 RESID 47 (W): N 115.200 115.200 117.507 -2.307 RESID 47 (W): H 7.840 7.840 7.834 0.006 RESID 48 (D): N 118.900 118.900 119.706 -0.806 RESID 48 (D): H 6.700 6.700 7.874 -1.174 RESID 49 (L): N 120.300 120.300 119.934 0.366 RESID 49 (L): H 7.555 7.555 7.574 -0.019 RESID 50 (A): N 118.800 118.800 121.396 -2.596 RESID 50 (A): H 7.705 7.705 7.630 0.075 RESID 51 (N): N 115.900 115.900 115.898 0.002 RESID 51 (N): H 7.805 7.805 7.818 -0.013 RESID 52 (V): N 116.000 116.000 112.442 3.558 RESID 52 (V): H 7.855 7.855 7.287 0.568 RESID 53 (L): N 116.700 116.700 119.725 -3.025 RESID 53 (L): H 6.925 6.925 7.456 -0.531 RESID 54 (K): N 122.400 122.400 121.749 0.651 RESID 54 (K): H 7.120 7.120 7.477 -0.357 RESID 56 (F): N 113.000 113.000 116.582 -3.582 RESID 56 (F): H 8.285 8.285 7.927 0.358 RESID 57 (A): N 119.300 119.300 118.839 0.461 RESID 57 (A): H 8.155 8.155 7.418 0.737 RESID 58 (E): N 119.300 119.300 119.978 -0.678 RESID 58 (E): H 8.130 8.130 8.923 -0.793 RESID 59 (V): N 124.200 124.200 120.973 3.227 RESID 59 (V): H 7.800 7.800 7.957 -0.157 RESID 60 (Q): N 130.300 130.300 126.495 3.805 RESID 60 (Q): H 8.720 8.720 8.631 0.089 RESID 61 (S): N 111.000 111.000 116.400 -5.400 RESID 61 (S): H 7.560 7.560 7.754 -0.194 RESID 62 (V): N 121.900 121.900 126.306 -4.406 RESID 62 (V): H 8.310 8.310 8.656 -0.346 RESID 63 (I): N 127.700 127.700 123.753 3.947 RESID 63 (I): H 8.735 8.735 9.260 -0.525 RESID 64 (L): N 130.400 130.400 124.975 5.425 RESID 64 (L): H 9.160 9.160 8.434 0.726 RESID 69 (K): N 116.400 116.400 115.659 0.741 RESID 69 (K): H 7.665 7.665 8.270 -0.605 RESID 70 (H): N 113.800 113.800 114.279 -0.479 RESID 70 (H): H 7.510 7.510 7.389 0.121 RESID 71 (A): N 120.500 120.500 121.992 -1.492 RESID 71 (A): H 8.745 8.745 8.961 -0.216 RESID 72 (F): N 118.100 118.100 118.611 -0.511 RESID 72 (F): H 8.685 8.685 9.211 -0.526 RESID 73 (V): N 125.900 125.900 116.541 9.359 RESID 73 (V): H 9.425 9.425 9.386 0.039 RESID 74 (K): N 129.700 129.700 122.540 7.160 RESID 74 (K): H 8.725 8.725 8.513 0.212 RESID 75 (V): N 118.800 118.800 118.749 0.051 RESID 75 (V): H 8.385 8.385 8.349 0.036 RESID 76 (Y): N 114.800 114.800 119.607 -4.807 RESID 76 (Y): H 6.995 6.995 8.453 -1.458 RESID 77 (S): N 107.200 107.200 115.127 -7.927 RESID 77 (S): H 7.150 7.150 7.582 -0.432 RESID 78 (R): N 124.900 124.900 125.931 -1.031 RESID 78 (R): H 9.225 9.225 8.890 0.335 RESID 79 (H): N 119.900 119.900 117.893 2.007 RESID 79 (H): H 9.105 9.105 7.718 1.387 RESID 80 (E): N 118.200 118.200 120.191 -1.991 RESID 80 (E): H 7.690 7.690 7.641 0.049 RESID 81 (A): N 123.500 123.500 121.796 1.704 RESID 81 (A): H 7.695 7.695 7.492 0.203 RESID 82 (E): N 116.400 116.400 117.673 -1.273 RESID 82 (E): H 8.450 8.450 7.726 0.724 RESID 83 (N): N 118.500 118.500 117.439 1.061 RESID 83 (N): H 7.835 7.835 7.605 0.230 RESID 84 (V): N 118.300 118.300 121.447 -3.147 RESID 84 (V): H 7.785 7.785 7.334 0.451 RESID 85 (L): N 119.400 119.400 118.598 0.802 RESID 85 (L): H 7.590 7.590 7.526 0.064 RESID 86 (Q): N 113.600 113.600 117.442 -3.842 RESID 86 (Q): H 7.985 7.985 7.582 0.403 RESID 87 (N): N 112.000 112.000 115.976 -3.976 RESID 87 (N): H 7.545 7.545 7.398 0.147 RESID 88 (F): N 121.900 121.900 114.676 7.224 RESID 88 (F): H 8.265 8.265 7.428 0.837 RESID 89 (N): N 126.900 126.900 116.656 10.244 RESID 89 (N): H 8.515 8.515 7.342 1.173 RESID 90 (K): N 119.900 119.900 118.414 1.486 RESID 90 (K): H 7.655 7.655 7.894 -0.239 RESID 91 (D): N 115.600 115.600 119.912 -4.312 RESID 91 (D): H 8.050 8.050 7.752 0.298 RESID 92 (G): N 108.400 108.400 107.427 0.973 RESID 92 (G): H 7.425 7.425 8.720 -1.295 RESID 93 (A): N 122.000 122.000 121.000 1.000 RESID 93 (A): H 7.545 7.545 8.072 -0.527 RESID 94 (L): N 115.600 115.600 121.469 -5.869 RESID 94 (L): H 8.455 8.455 7.963 0.492 RESID 96 (L): N 115.700 115.700 119.878 -4.178 RESID 96 (L): H 5.775 5.775 7.494 -1.719 RESID 97 (R): N 123.300 123.300 123.364 -0.064 RESID 97 (R): H 8.290 8.290 8.771 -0.481 RESID 98 (T): N 120.000 120.000 120.455 -0.455 RESID 98 (T): H 8.280 8.280 8.036 0.244 RESID 99 (R): N 122.300 122.300 124.977 -2.677 RESID 99 (R): H 9.005 9.005 8.536 0.469 RESID 100 (W): N 120.100 120.100 120.578 -0.478 RESID 100 (W): H 8.325 8.325 8.077 0.248 RESID 101 (G): N 107.300 107.300 108.982 -1.682 RESID 101 (G): H 8.940 8.940 8.994 -0.054 RESID 102 (V): N 119.800 119.800 121.601 -1.801 RESID 102 (V): H 8.130 8.130 8.478 -0.348 RESID 103 (G): N 117.200 117.200 115.013 2.187 RESID 103 (G): H 9.440 9.440 9.057 0.383 RESID 104 (F): N 120.600 120.600 120.125 0.475 RESID 104 (F): H 7.280 7.280 7.672 -0.392 RESID 105 (G): N 117.100 117.100 111.727 5.373 RESID 105 (G): H 8.565 8.565 7.657 0.908 RESID 109 (C): N 115.300 115.300 121.732 -6.432 RESID 109 (C): H 6.915 6.915 8.162 -1.247 RESID 110 (C): N 119.000 119.000 120.967 -1.967 RESID 110 (C): H 7.130 7.130 8.088 -0.958 RESID 111 (D): N 128.800 128.800 124.136 4.664 RESID 111 (D): H 8.245 8.245 8.413 -0.168 RESID 112 (Y): N 124.400 124.400 122.667 1.733 RESID 112 (Y): H 8.425 8.425 8.635 -0.210 RESID 113 (Q): N 117.900 117.900 116.757 1.143 RESID 113 (Q): H 8.065 8.065 8.593 -0.528 RESID 114 (H): N 114.200 114.200 115.351 -1.151 RESID 114 (H): H 6.925 6.925 8.346 -1.421 RESID 115 (G): N 109.200 109.200 109.090 0.110 RESID 115 (G): H 8.430 8.430 7.920 0.510 RESID 116 (Y): N 115.800 115.800 122.319 -6.519 RESID 116 (Y): H 6.695 6.695 7.628 -0.933 RESID 117 (S): N 116.200 116.200 114.672 1.528 RESID 117 (S): H 8.745 8.745 7.688 1.057 RESID 118 (I): N 126.500 126.500 125.796 0.704 RESID 118 (I): H 7.560 7.560 8.643 -1.083 RESID 121 (M): N 124.000 124.000 116.523 7.477 RESID 121 (M): H 8.885 8.885 7.591 1.294 RESID 122 (H): N 113.700 113.700 116.266 -2.566 RESID 122 (H): H 7.855 7.855 8.047 -0.192 RESID 123 (R): N 117.500 117.500 120.005 -2.505 RESID 123 (R): H 7.320 7.320 7.623 -0.303 RESID 124 (L): N 119.300 119.300 119.908 -0.608 RESID 124 (L): H 7.120 7.120 7.950 -0.830 RESID 125 (T): N 116.000 116.000 107.651 8.349 RESID 125 (T): H 9.485 9.485 8.018 1.467 RESID 126 (D): N 121.700 121.700 122.408 -0.708 RESID 126 (D): H 8.750 8.750 7.799 0.951 RESID 127 (A): N 123.300 123.300 119.575 3.725 RESID 127 (A): H 8.105 8.105 7.559 0.546 RESID 128 (D): N 118.700 118.700 117.717 0.983 RESID 128 (D): H 7.675 7.675 7.813 -0.138 RESID 129 (K): N 120.100 120.100 118.920 1.180 RESID 129 (K): H 7.985 7.985 7.522 0.463 RESID 130 (K): N 121.500 121.500 118.667 2.833 RESID 130 (K): H 7.705 7.705 7.354 0.351 RESID 131 (W): N 122.200 122.200 118.324 3.876 RESID 131 (W): H 8.905 8.905 7.384 1.521 RESID 132 (S): N 111.800 111.800 110.950 0.850 RESID 132 (S): H 7.880 7.880 7.681 0.199 RESID 133 (V): N 110.900 110.900 118.608 -7.708 RESID 133 (V): H 6.685 6.685 7.302 -0.617 RESID 134 (S): N 112.900 112.900 118.137 -5.237 RESID 134 (S): H 7.495 7.495 7.831 -0.336 RESID 135 (A): N 125.800 125.800 122.143 3.657 RESID 135 (A): H 7.735 7.735 8.382 -0.647 RESID 136 (Q): N 118.500 118.500 117.725 0.775 RESID 136 (Q): H 8.825 8.825 8.532 0.293 RESID 137 (W): N 120.200 120.200 118.426 1.774 RESID 137 (W): H 8.385 8.385 7.607 0.778 RESID 138 (G): N 107.300 107.300 105.346 1.954 RESID 138 (G): H 8.400 8.400 7.832 0.568 RESID 139 (G): N 101.600 101.600 106.935 -5.335 RESID 139 (G): H 8.400 8.400 7.974 0.426 RESID 140 (T): N 107.900 107.900 114.900 -7.000 RESID 140 (T): H 8.495 8.495 8.167 0.328 RESID 141 (S): N 120.200 120.200 114.729 5.471 RESID 141 (S): H 9.350 9.350 8.760 0.590 RESID 142 (G): N 105.800 105.800 104.546 1.254 RESID 142 (G): H 7.880 7.880 7.894 -0.014 RESID 143 (Q): N 123.100 123.100 117.739 5.361 RESID 143 (Q): H 7.350 7.350 8.267 -0.917 RESID 145 (L): N 118.500 118.500 115.743 2.757 RESID 145 (L): H 8.130 8.130 7.697 0.433 RESID 146 (V): N 116.600 116.600 112.881 3.719 RESID 146 (V): H 6.550 6.550 7.634 -1.084 RESID 147 (T): N 117.400 117.400 115.545 1.855 RESID 147 (T): H 8.355 8.355 7.219 1.136 RESID 148 (G): N 113.700 113.700 109.619 4.081 RESID 148 (G): H 8.970 8.970 7.577 1.393 RESID 149 (I): N 121.700 121.700 119.543 2.157 RESID 149 (I): H 7.865 7.865 7.489 0.376 RESID 150 (V): N 125.800 125.800 119.598 6.202 RESID 150 (V): H 8.120 8.120 7.617 0.503 RESID 151 (F): N 118.300 118.300 121.513 -3.213 RESID 151 (F): H 7.965 7.965 7.888 0.077 RESID 152 (E): N 118.100 118.100 121.365 -3.265 RESID 152 (E): H 9.530 9.530 7.078 2.452 RESID 158 (V): N 126.000 126.000 123.394 2.606 RESID 158 (V): H 8.200 8.200 8.362 -0.162 RESID 159 (G): N 113.000 113.000 110.683 2.317 RESID 159 (G): H 8.440 8.440 7.976 0.464 RESID 160 (E): N 120.700 120.700 117.993 2.707 RESID 160 (E): H 8.270 8.270 8.526 -0.256 RESID 162 (V): N 120.000 120.000 117.957 2.043 RESID 162 (V): H 7.960 7.960 7.896 0.064 N HA C CA CB H RESID 19 (Y): -8.463 ----- ----- ----- ----- -0.278 RESID 20 (D): 5.603 ----- ----- ----- ----- 0.628 RESID 22 (T): -0.805 ----- ----- ----- ----- 0.599 RESID 23 (L): -1.652 ----- ----- ----- ----- -0.647 RESID 26 (D): 2.684 ----- ----- ----- ----- 0.551 RESID 27 (H): -2.177 ----- ----- ----- ----- -0.311 RESID 28 (I): -13.606 ----- ----- ----- ----- -0.283 RESID 29 (K): -4.038 ----- ----- ----- ----- 0.230 RESID 30 (V): 9.454 ----- ----- ----- ----- 0.474 RESID 31 (Y): 0.369 ----- ----- ----- ----- 0.367 RESID 32 (S): -5.932 ----- ----- ----- ----- -1.101 RESID 33 (R): -1.371 ----- ----- ----- ----- 1.147 RESID 34 (T): 3.744 ----- ----- ----- ----- 1.643 RESID 35 (L): -1.659 ----- ----- ----- ----- 1.085 RESID 36 (F): 0.987 ----- ----- ----- ----- -0.221 RESID 37 (I): 8.217 ----- ----- ----- ----- -0.443 RESID 38 (G): 4.094 ----- ----- ----- ----- 0.361 RESID 39 (G): 0.165 ----- ----- ----- ----- 0.308 RESID 40 (V): 3.113 ----- ----- ----- ----- -0.037 RESID 42 (L): 4.006 ----- ----- ----- ----- 0.831 RESID 43 (N): -9.523 ----- ----- ----- ----- -0.592 RESID 44 (M): 6.213 ----- ----- ----- ----- -0.098 RESID 45 (K): -1.877 ----- ----- ----- ----- 0.800 RESID 46 (E): -3.190 ----- ----- ----- ----- 1.167 RESID 47 (W): -2.307 ----- ----- ----- ----- 0.006 RESID 48 (D): -0.806 ----- ----- ----- ----- -1.174 RESID 49 (L): 0.366 ----- ----- ----- ----- -0.019 RESID 50 (A): -2.596 ----- ----- ----- ----- 0.075 RESID 51 (N): 0.002 ----- ----- ----- ----- -0.013 RESID 52 (V): 3.558 ----- ----- ----- ----- 0.568 RESID 53 (L): -3.025 ----- ----- ----- ----- -0.531 RESID 54 (K): 0.651 ----- ----- ----- ----- -0.357 RESID 56 (F): -3.582 ----- ----- ----- ----- 0.358 RESID 57 (A): 0.461 ----- ----- ----- ----- 0.737 RESID 58 (E): -0.678 ----- ----- ----- ----- -0.793 RESID 59 (V): 3.227 ----- ----- ----- ----- -0.157 RESID 60 (Q): 3.805 ----- ----- ----- ----- 0.089 RESID 61 (S): -5.400 ----- ----- ----- ----- -0.194 RESID 62 (V): -4.406 ----- ----- ----- ----- -0.346 RESID 63 (I): 3.947 ----- ----- ----- ----- -0.525 RESID 64 (L): 5.425 ----- ----- ----- ----- 0.726 RESID 69 (K): 0.741 ----- ----- ----- ----- -0.605 RESID 70 (H): -0.479 ----- ----- ----- ----- 0.121 RESID 71 (A): -1.492 ----- ----- ----- ----- -0.216 RESID 72 (F): -0.511 ----- ----- ----- ----- -0.526 RESID 73 (V): 9.359 ----- ----- ----- ----- 0.039 RESID 74 (K): 7.160 ----- ----- ----- ----- 0.212 RESID 75 (V): 0.051 ----- ----- ----- ----- 0.036 RESID 76 (Y): -4.807 ----- ----- ----- ----- -1.458 RESID 77 (S): -7.927 ----- ----- ----- ----- -0.432 RESID 78 (R): -1.031 ----- ----- ----- ----- 0.335 RESID 79 (H): 2.007 ----- ----- ----- ----- 1.387 RESID 80 (E): -1.991 ----- ----- ----- ----- 0.049 RESID 81 (A): 1.704 ----- ----- ----- ----- 0.203 RESID 82 (E): -1.273 ----- ----- ----- ----- 0.724 RESID 83 (N): 1.061 ----- ----- ----- ----- 0.230 RESID 84 (V): -3.147 ----- ----- ----- ----- 0.451 RESID 85 (L): 0.802 ----- ----- ----- ----- 0.064 RESID 86 (Q): -3.842 ----- ----- ----- ----- 0.403 RESID 87 (N): -3.976 ----- ----- ----- ----- 0.147 RESID 88 (F): 7.224 ----- ----- ----- ----- 0.837 RESID 89 (N): 10.244 ----- ----- ----- ----- 1.173 RESID 90 (K): 1.486 ----- ----- ----- ----- -0.239 RESID 91 (D): -4.312 ----- ----- ----- ----- 0.298 RESID 92 (G): 0.973 ----- ----- ----- ----- -1.295 RESID 93 (A): 1.000 ----- ----- ----- ----- -0.527 RESID 94 (L): -5.869 ----- ----- ----- ----- 0.492 RESID 96 (L): -4.178 ----- ----- ----- ----- -1.719 RESID 97 (R): -0.064 ----- ----- ----- ----- -0.481 RESID 98 (T): -0.455 ----- ----- ----- ----- 0.244 RESID 99 (R): -2.677 ----- ----- ----- ----- 0.469 RESID 100 (W): -0.478 ----- ----- ----- ----- 0.248 RESID 101 (G): -1.682 ----- ----- ----- ----- -0.054 RESID 102 (V): -1.801 ----- ----- ----- ----- -0.348 RESID 103 (G): 2.187 ----- ----- ----- ----- 0.383 RESID 104 (F): 0.475 ----- ----- ----- ----- -0.392 RESID 105 (G): 5.373 ----- ----- ----- ----- 0.908 RESID 109 (C): -6.432 ----- ----- ----- ----- -1.247 RESID 110 (C): -1.967 ----- ----- ----- ----- -0.958 RESID 111 (D): 4.664 ----- ----- ----- ----- -0.168 RESID 112 (Y): 1.733 ----- ----- ----- ----- -0.210 RESID 113 (Q): 1.143 ----- ----- ----- ----- -0.528 RESID 114 (H): -1.151 ----- ----- ----- ----- -1.421 RESID 115 (G): 0.110 ----- ----- ----- ----- 0.510 RESID 116 (Y): -6.519 ----- ----- ----- ----- -0.933 RESID 117 (S): 1.528 ----- ----- ----- ----- 1.057 RESID 118 (I): 0.704 ----- ----- ----- ----- -1.083 RESID 121 (M): 7.477 ----- ----- ----- ----- 1.294 RESID 122 (H): -2.566 ----- ----- ----- ----- -0.192 RESID 123 (R): -2.505 ----- ----- ----- ----- -0.303 RESID 124 (L): -0.608 ----- ----- ----- ----- -0.830 RESID 125 (T): 8.349 ----- ----- ----- ----- 1.467 RESID 126 (D): -0.708 ----- ----- ----- ----- 0.951 RESID 127 (A): 3.725 ----- ----- ----- ----- 0.546 RESID 128 (D): 0.983 ----- ----- ----- ----- -0.138 RESID 129 (K): 1.180 ----- ----- ----- ----- 0.463 RESID 130 (K): 2.833 ----- ----- ----- ----- 0.351 RESID 131 (W): 3.876 ----- ----- ----- ----- 1.521 RESID 132 (S): 0.850 ----- ----- ----- ----- 0.199 RESID 133 (V): -7.708 ----- ----- ----- ----- -0.617 RESID 134 (S): -5.237 ----- ----- ----- ----- -0.336 RESID 135 (A): 3.657 ----- ----- ----- ----- -0.647 RESID 136 (Q): 0.775 ----- ----- ----- ----- 0.293 RESID 137 (W): 1.774 ----- ----- ----- ----- 0.778 RESID 138 (G): 1.954 ----- ----- ----- ----- 0.568 RESID 139 (G): -5.335 ----- ----- ----- ----- 0.426 RESID 140 (T): -7.000 ----- ----- ----- ----- 0.328 RESID 141 (S): 5.471 ----- ----- ----- ----- 0.590 RESID 142 (G): 1.254 ----- ----- ----- ----- -0.014 RESID 143 (Q): 5.361 ----- ----- ----- ----- -0.917 RESID 145 (L): 2.757 ----- ----- ----- ----- 0.433 RESID 146 (V): 3.719 ----- ----- ----- ----- -1.084 RESID 147 (T): 1.855 ----- ----- ----- ----- 1.136 RESID 148 (G): 4.081 ----- ----- ----- ----- 1.393 RESID 149 (I): 2.157 ----- ----- ----- ----- 0.376 RESID 150 (V): 6.202 ----- ----- ----- ----- 0.503 RESID 151 (F): -3.213 ----- ----- ----- ----- 0.077 RESID 152 (E): -3.265 ----- ----- ----- ----- 2.452 RESID 158 (V): 2.606 ----- ----- ----- ----- -0.162 RESID 159 (G): 2.317 ----- ----- ----- ----- 0.464 RESID 160 (E): 2.707 ----- ----- ----- ----- -0.256 RESID 162 (V): 2.043 ----- ----- ----- ----- 0.064 DATA CS_STAT_INFO N RMS: 4.152 ppm Count: 123 Average Difference: -0.241 +/- 4.162 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 123 Average Difference: -0.104 +/- 0.716 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 114.494 7.706 RESID 18 (S): H 8.786 8.786 8.114 0.672 RESID 19 (Y): N 115.700 115.700 120.531 -4.831 RESID 19 (Y): H 8.135 8.135 8.394 -0.259 RESID 20 (D): N 126.400 126.400 118.050 8.350 RESID 20 (D): H 9.595 9.595 7.746 1.849 RESID 22 (T): N 113.200 113.200 116.238 -3.038 RESID 22 (T): H 8.875 8.875 8.599 0.276 RESID 23 (L): N 122.800 122.800 123.067 -0.267 RESID 23 (L): H 6.765 6.765 8.182 -1.417 RESID 26 (D): N 123.500 123.500 120.225 3.275 RESID 26 (D): H 9.395 9.395 7.847 1.548 RESID 27 (H): N 116.900 116.900 117.255 -0.355 RESID 27 (H): H 7.965 7.965 8.179 -0.214 RESID 28 (I): N 113.200 113.200 119.121 -5.921 RESID 28 (I): H 8.115 8.115 7.298 0.817 RESID 29 (K): N 123.200 123.200 126.529 -3.329 RESID 29 (K): H 8.610 8.610 8.778 -0.168 RESID 30 (V): N 122.300 122.300 117.030 5.270 RESID 30 (V): H 8.130 8.130 7.862 0.268 RESID 31 (Y): N 124.000 124.000 119.437 4.563 RESID 31 (Y): H 8.520 8.520 8.031 0.489 RESID 32 (S): N 117.600 117.600 117.667 -0.067 RESID 32 (S): H 7.295 7.295 8.070 -0.775 RESID 33 (R): N 125.000 125.000 126.365 -1.365 RESID 33 (R): H 9.485 9.485 8.659 0.826 RESID 34 (T): N 119.400 119.400 115.645 3.755 RESID 34 (T): H 9.235 9.235 7.713 1.522 RESID 35 (L): N 126.200 126.200 125.257 0.943 RESID 35 (L): H 9.510 9.510 7.883 1.627 RESID 36 (F): N 124.000 124.000 127.739 -3.739 RESID 36 (F): H 8.820 8.820 9.303 -0.483 RESID 37 (I): N 127.200 127.200 123.694 3.506 RESID 37 (I): H 8.260 8.260 8.278 -0.018 RESID 38 (G): N 112.400 112.400 110.830 1.570 RESID 38 (G): H 8.670 8.670 8.794 -0.124 RESID 39 (G): N 108.300 108.300 107.914 0.386 RESID 39 (G): H 8.360 8.360 8.295 0.065 RESID 40 (V): N 121.200 121.200 117.442 3.758 RESID 40 (V): H 7.380 7.380 7.335 0.045 RESID 42 (L): N 120.800 120.800 120.900 -0.100 RESID 42 (L): H 8.225 8.225 7.626 0.599 RESID 43 (N): N 112.300 112.300 121.082 -8.782 RESID 43 (N): H 7.980 7.980 8.862 -0.882 RESID 44 (M): N 122.000 122.000 115.309 6.691 RESID 44 (M): H 7.470 7.470 7.646 -0.176 RESID 45 (K): N 124.100 124.100 118.608 5.492 RESID 45 (K): H 8.945 8.945 7.867 1.078 RESID 46 (E): N 122.400 122.400 124.333 -1.933 RESID 46 (E): H 9.985 9.985 8.861 1.124 RESID 47 (W): N 115.200 115.200 119.139 -3.939 RESID 47 (W): H 7.840 7.840 7.810 0.030 RESID 48 (D): N 118.900 118.900 118.983 -0.083 RESID 48 (D): H 6.700 6.700 7.700 -1.000 RESID 49 (L): N 120.300 120.300 119.740 0.560 RESID 49 (L): H 7.555 7.555 7.584 -0.029 RESID 50 (A): N 118.800 118.800 120.951 -2.151 RESID 50 (A): H 7.705 7.705 7.532 0.173 RESID 51 (N): N 115.900 115.900 115.779 0.121 RESID 51 (N): H 7.805 7.805 7.950 -0.145 RESID 52 (V): N 116.000 116.000 111.081 4.919 RESID 52 (V): H 7.855 7.855 7.105 0.750 RESID 53 (L): N 116.700 116.700 119.502 -2.802 RESID 53 (L): H 6.925 6.925 7.582 -0.657 RESID 54 (K): N 122.400 122.400 120.991 1.409 RESID 54 (K): H 7.120 7.120 7.526 -0.406 RESID 56 (F): N 113.000 113.000 117.189 -4.189 RESID 56 (F): H 8.285 8.285 7.896 0.389 RESID 57 (A): N 119.300 119.300 118.498 0.802 RESID 57 (A): H 8.155 8.155 7.256 0.899 RESID 58 (E): N 119.300 119.300 119.536 -0.236 RESID 58 (E): H 8.130 8.130 8.582 -0.452 RESID 59 (V): N 124.200 124.200 121.071 3.129 RESID 59 (V): H 7.800 7.800 8.202 -0.402 RESID 60 (Q): N 130.300 130.300 126.929 3.371 RESID 60 (Q): H 8.720 8.720 8.920 -0.200 RESID 61 (S): N 111.000 111.000 115.590 -4.590 RESID 61 (S): H 7.560 7.560 7.705 -0.145 RESID 62 (V): N 121.900 121.900 124.592 -2.692 RESID 62 (V): H 8.310 8.310 8.588 -0.278 RESID 63 (I): N 127.700 127.700 129.019 -1.319 RESID 63 (I): H 8.735 8.735 9.187 -0.452 RESID 64 (L): N 130.400 130.400 129.637 0.763 RESID 64 (L): H 9.160 9.160 8.584 0.576 RESID 69 (K): N 116.400 116.400 116.683 -0.283 RESID 69 (K): H 7.665 7.665 7.799 -0.134 RESID 70 (H): N 113.800 113.800 114.522 -0.722 RESID 70 (H): H 7.510 7.510 7.329 0.181 RESID 71 (A): N 120.500 120.500 122.516 -2.016 RESID 71 (A): H 8.745 8.745 8.816 -0.071 RESID 72 (F): N 118.100 118.100 122.266 -4.166 RESID 72 (F): H 8.685 8.685 8.954 -0.269 RESID 73 (V): N 125.900 125.900 121.488 4.412 RESID 73 (V): H 9.425 9.425 8.489 0.936 RESID 74 (K): N 129.700 129.700 122.686 7.014 RESID 74 (K): H 8.725 8.725 8.248 0.477 RESID 75 (V): N 118.800 118.800 122.277 -3.477 RESID 75 (V): H 8.385 8.385 8.457 -0.072 RESID 76 (Y): N 114.800 114.800 126.081 -11.281 RESID 76 (Y): H 6.995 6.995 8.133 -1.138 RESID 77 (S): N 107.200 107.200 114.690 -7.490 RESID 77 (S): H 7.150 7.150 7.675 -0.525 RESID 78 (R): N 124.900 124.900 124.249 0.651 RESID 78 (R): H 9.225 9.225 8.979 0.246 RESID 79 (H): N 119.900 119.900 115.749 4.151 RESID 79 (H): H 9.105 9.105 8.486 0.619 RESID 80 (E): N 118.200 118.200 117.930 0.270 RESID 80 (E): H 7.690 7.690 7.828 -0.138 RESID 81 (A): N 123.500 123.500 122.867 0.633 RESID 81 (A): H 7.695 7.695 7.326 0.369 RESID 82 (E): N 116.400 116.400 116.756 -0.356 RESID 82 (E): H 8.450 8.450 7.496 0.954 RESID 83 (N): N 118.500 118.500 116.963 1.537 RESID 83 (N): H 7.835 7.835 7.580 0.255 RESID 84 (V): N 118.300 118.300 119.714 -1.414 RESID 84 (V): H 7.785 7.785 7.194 0.591 RESID 85 (L): N 119.400 119.400 119.316 0.084 RESID 85 (L): H 7.590 7.590 7.366 0.224 RESID 86 (Q): N 113.600 113.600 116.646 -3.046 RESID 86 (Q): H 7.985 7.985 7.505 0.480 RESID 87 (N): N 112.000 112.000 118.943 -6.943 RESID 87 (N): H 7.545 7.545 7.427 0.118 RESID 88 (F): N 121.900 121.900 118.220 3.680 RESID 88 (F): H 8.265 8.265 7.851 0.414 RESID 89 (N): N 126.900 126.900 116.052 10.848 RESID 89 (N): H 8.515 8.515 7.766 0.749 RESID 90 (K): N 119.900 119.900 118.424 1.476 RESID 90 (K): H 7.655 7.655 7.500 0.155 RESID 91 (D): N 115.600 115.600 120.914 -5.314 RESID 91 (D): H 8.050 8.050 7.738 0.312 RESID 92 (G): N 108.400 108.400 108.379 0.021 RESID 92 (G): H 7.425 7.425 8.439 -1.014 RESID 93 (A): N 122.000 122.000 120.136 1.864 RESID 93 (A): H 7.545 7.545 8.256 -0.711 RESID 94 (L): N 115.600 115.600 120.678 -5.078 RESID 94 (L): H 8.455 8.455 8.226 0.229 RESID 96 (L): N 115.700 115.700 119.572 -3.872 RESID 96 (L): H 5.775 5.775 7.322 -1.547 RESID 97 (R): N 123.300 123.300 124.450 -1.150 RESID 97 (R): H 8.290 8.290 8.260 0.030 RESID 98 (T): N 120.000 120.000 115.943 4.057 RESID 98 (T): H 8.280 8.280 8.267 0.013 RESID 99 (R): N 122.300 122.300 121.654 0.646 RESID 99 (R): H 9.005 9.005 8.767 0.238 RESID 100 (W): N 120.100 120.100 121.878 -1.778 RESID 100 (W): H 8.325 8.325 8.362 -0.037 RESID 101 (G): N 107.300 107.300 107.392 -0.092 RESID 101 (G): H 8.940 8.940 8.714 0.226 RESID 102 (V): N 119.800 119.800 118.338 1.462 RESID 102 (V): H 8.130 8.130 8.314 -0.184 RESID 103 (G): N 117.200 117.200 113.876 3.324 RESID 103 (G): H 9.440 9.440 8.520 0.920 RESID 104 (F): N 120.600 120.600 120.944 -0.344 RESID 104 (F): H 7.280 7.280 7.628 -0.348 RESID 105 (G): N 117.100 117.100 114.730 2.370 RESID 105 (G): H 8.565 8.565 7.876 0.689 RESID 109 (C): N 115.300 115.300 123.048 -7.748 RESID 109 (C): H 6.915 6.915 8.646 -1.731 RESID 110 (C): N 119.000 119.000 118.545 0.455 RESID 110 (C): H 7.130 7.130 7.762 -0.632 RESID 111 (D): N 128.800 128.800 119.817 8.983 RESID 111 (D): H 8.245 8.245 8.674 -0.429 RESID 112 (Y): N 124.400 124.400 119.913 4.487 RESID 112 (Y): H 8.425 8.425 8.768 -0.343 RESID 113 (Q): N 117.900 117.900 117.125 0.775 RESID 113 (Q): H 8.065 8.065 8.289 -0.224 RESID 114 (H): N 114.200 114.200 116.667 -2.467 RESID 114 (H): H 6.925 6.925 8.229 -1.304 RESID 115 (G): N 109.200 109.200 107.116 2.084 RESID 115 (G): H 8.430 8.430 7.961 0.469 RESID 116 (Y): N 115.800 115.800 124.528 -8.728 RESID 116 (Y): H 6.695 6.695 7.986 -1.291 RESID 117 (S): N 116.200 116.200 116.199 0.001 RESID 117 (S): H 8.745 8.745 7.758 0.987 RESID 118 (I): N 126.500 126.500 119.120 7.380 RESID 118 (I): H 7.560 7.560 8.220 -0.660 RESID 121 (M): N 124.000 124.000 112.195 11.805 RESID 121 (M): H 8.885 8.885 7.824 1.061 RESID 122 (H): N 113.700 113.700 117.571 -3.871 RESID 122 (H): H 7.855 7.855 7.549 0.306 RESID 123 (R): N 117.500 117.500 120.751 -3.251 RESID 123 (R): H 7.320 7.320 7.658 -0.338 RESID 124 (L): N 119.300 119.300 115.077 4.223 RESID 124 (L): H 7.120 7.120 7.665 -0.545 RESID 125 (T): N 116.000 116.000 109.714 6.286 RESID 125 (T): H 9.485 9.485 7.543 1.942 RESID 126 (D): N 121.700 121.700 121.780 -0.080 RESID 126 (D): H 8.750 8.750 7.580 1.170 RESID 127 (A): N 123.300 123.300 119.040 4.260 RESID 127 (A): H 8.105 8.105 7.445 0.660 RESID 128 (D): N 118.700 118.700 116.077 2.623 RESID 128 (D): H 7.675 7.675 7.780 -0.105 RESID 129 (K): N 120.100 120.100 120.297 -0.197 RESID 129 (K): H 7.985 7.985 7.573 0.412 RESID 130 (K): N 121.500 121.500 119.279 2.221 RESID 130 (K): H 7.705 7.705 7.348 0.357 RESID 131 (W): N 122.200 122.200 117.645 4.555 RESID 131 (W): H 8.905 8.905 7.474 1.431 RESID 132 (S): N 111.800 111.800 111.464 0.336 RESID 132 (S): H 7.880 7.880 7.756 0.124 RESID 133 (V): N 110.900 110.900 119.466 -8.566 RESID 133 (V): H 6.685 6.685 7.267 -0.582 RESID 134 (S): N 112.900 112.900 116.685 -3.785 RESID 134 (S): H 7.495 7.495 7.641 -0.146 RESID 135 (A): N 125.800 125.800 124.248 1.552 RESID 135 (A): H 7.735 7.735 7.697 0.038 RESID 136 (Q): N 118.500 118.500 118.853 -0.353 RESID 136 (Q): H 8.825 8.825 8.233 0.592 RESID 137 (W): N 120.200 120.200 121.054 -0.854 RESID 137 (W): H 8.385 8.385 8.181 0.204 RESID 138 (G): N 107.300 107.300 109.042 -1.742 RESID 138 (G): H 8.400 8.400 8.805 -0.405 RESID 139 (G): N 101.600 101.600 109.317 -7.717 RESID 139 (G): H 8.400 8.400 7.740 0.660 RESID 140 (T): N 107.900 107.900 112.910 -5.010 RESID 140 (T): H 8.495 8.495 8.327 0.168 RESID 141 (S): N 120.200 120.200 117.510 2.690 RESID 141 (S): H 9.350 9.350 8.933 0.417 RESID 142 (G): N 105.800 105.800 105.265 0.535 RESID 142 (G): H 7.880 7.880 8.448 -0.568 RESID 143 (Q): N 123.100 123.100 119.036 4.064 RESID 143 (Q): H 7.350 7.350 8.264 -0.914 RESID 145 (L): N 118.500 118.500 117.324 1.176 RESID 145 (L): H 8.130 8.130 7.906 0.224 RESID 146 (V): N 116.600 116.600 114.856 1.744 RESID 146 (V): H 6.550 6.550 7.543 -0.993 RESID 147 (T): N 117.400 117.400 113.725 3.675 RESID 147 (T): H 8.355 8.355 7.622 0.733 RESID 148 (G): N 113.700 113.700 109.540 4.160 RESID 148 (G): H 8.970 8.970 7.771 1.199 RESID 149 (I): N 121.700 121.700 121.837 -0.137 RESID 149 (I): H 7.865 7.865 8.094 -0.229 RESID 150 (V): N 125.800 125.800 111.787 14.013 RESID 150 (V): H 8.120 8.120 7.903 0.217 RESID 151 (F): N 118.300 118.300 120.131 -1.831 RESID 151 (F): H 7.965 7.965 7.619 0.346 RESID 152 (E): N 118.100 118.100 121.217 -3.117 RESID 152 (E): H 9.530 9.530 7.954 1.576 RESID 158 (V): N 126.000 126.000 118.985 7.015 RESID 158 (V): H 8.200 8.200 7.350 0.850 RESID 159 (G): N 113.000 113.000 112.107 0.893 RESID 159 (G): H 8.440 8.440 8.138 0.302 RESID 160 (E): N 120.700 120.700 119.347 1.353 RESID 160 (E): H 8.270 8.270 8.600 -0.330 RESID 162 (V): N 120.000 120.000 116.853 3.147 RESID 162 (V): H 7.960 7.960 8.174 -0.213 N HA C CA CB H RESID 19 (Y): -4.831 ----- ----- ----- ----- -0.259 RESID 20 (D): 8.350 ----- ----- ----- ----- 1.849 RESID 22 (T): -3.038 ----- ----- ----- ----- 0.276 RESID 23 (L): -0.267 ----- ----- ----- ----- -1.417 RESID 26 (D): 3.275 ----- ----- ----- ----- 1.548 RESID 27 (H): -0.355 ----- ----- ----- ----- -0.214 RESID 28 (I): -5.921 ----- ----- ----- ----- 0.817 RESID 29 (K): -3.329 ----- ----- ----- ----- -0.168 RESID 30 (V): 5.270 ----- ----- ----- ----- 0.268 RESID 31 (Y): 4.563 ----- ----- ----- ----- 0.489 RESID 32 (S): -0.067 ----- ----- ----- ----- -0.775 RESID 33 (R): -1.365 ----- ----- ----- ----- 0.826 RESID 34 (T): 3.755 ----- ----- ----- ----- 1.522 RESID 35 (L): 0.943 ----- ----- ----- ----- 1.627 RESID 36 (F): -3.739 ----- ----- ----- ----- -0.483 RESID 37 (I): 3.506 ----- ----- ----- ----- -0.018 RESID 38 (G): 1.570 ----- ----- ----- ----- -0.124 RESID 39 (G): 0.386 ----- ----- ----- ----- 0.065 RESID 40 (V): 3.758 ----- ----- ----- ----- 0.045 RESID 42 (L): -0.100 ----- ----- ----- ----- 0.599 RESID 43 (N): -8.782 ----- ----- ----- ----- -0.882 RESID 44 (M): 6.691 ----- ----- ----- ----- -0.176 RESID 45 (K): 5.492 ----- ----- ----- ----- 1.078 RESID 46 (E): -1.933 ----- ----- ----- ----- 1.124 RESID 47 (W): -3.939 ----- ----- ----- ----- 0.030 RESID 48 (D): -0.083 ----- ----- ----- ----- -1.000 RESID 49 (L): 0.560 ----- ----- ----- ----- -0.029 RESID 50 (A): -2.151 ----- ----- ----- ----- 0.173 RESID 51 (N): 0.121 ----- ----- ----- ----- -0.145 RESID 52 (V): 4.919 ----- ----- ----- ----- 0.750 RESID 53 (L): -2.802 ----- ----- ----- ----- -0.657 RESID 54 (K): 1.409 ----- ----- ----- ----- -0.406 RESID 56 (F): -4.189 ----- ----- ----- ----- 0.389 RESID 57 (A): 0.802 ----- ----- ----- ----- 0.899 RESID 58 (E): -0.236 ----- ----- ----- ----- -0.452 RESID 59 (V): 3.129 ----- ----- ----- ----- -0.402 RESID 60 (Q): 3.371 ----- ----- ----- ----- -0.200 RESID 61 (S): -4.590 ----- ----- ----- ----- -0.145 RESID 62 (V): -2.692 ----- ----- ----- ----- -0.278 RESID 63 (I): -1.319 ----- ----- ----- ----- -0.452 RESID 64 (L): 0.763 ----- ----- ----- ----- 0.576 RESID 69 (K): -0.283 ----- ----- ----- ----- -0.134 RESID 70 (H): -0.722 ----- ----- ----- ----- 0.181 RESID 71 (A): -2.016 ----- ----- ----- ----- -0.071 RESID 72 (F): -4.166 ----- ----- ----- ----- -0.269 RESID 73 (V): 4.412 ----- ----- ----- ----- 0.936 RESID 74 (K): 7.014 ----- ----- ----- ----- 0.477 RESID 75 (V): -3.477 ----- ----- ----- ----- -0.072 RESID 76 (Y): -11.281 ----- ----- ----- ----- -1.138 RESID 77 (S): -7.490 ----- ----- ----- ----- -0.525 RESID 78 (R): 0.651 ----- ----- ----- ----- 0.246 RESID 79 (H): 4.151 ----- ----- ----- ----- 0.619 RESID 80 (E): 0.270 ----- ----- ----- ----- -0.138 RESID 81 (A): 0.633 ----- ----- ----- ----- 0.369 RESID 82 (E): -0.356 ----- ----- ----- ----- 0.954 RESID 83 (N): 1.537 ----- ----- ----- ----- 0.255 RESID 84 (V): -1.414 ----- ----- ----- ----- 0.591 RESID 85 (L): 0.084 ----- ----- ----- ----- 0.224 RESID 86 (Q): -3.046 ----- ----- ----- ----- 0.480 RESID 87 (N): -6.943 ----- ----- ----- ----- 0.118 RESID 88 (F): 3.680 ----- ----- ----- ----- 0.414 RESID 89 (N): 10.848 ----- ----- ----- ----- 0.749 RESID 90 (K): 1.476 ----- ----- ----- ----- 0.155 RESID 91 (D): -5.314 ----- ----- ----- ----- 0.312 RESID 92 (G): 0.021 ----- ----- ----- ----- -1.014 RESID 93 (A): 1.864 ----- ----- ----- ----- -0.711 RESID 94 (L): -5.078 ----- ----- ----- ----- 0.229 RESID 96 (L): -3.872 ----- ----- ----- ----- -1.547 RESID 97 (R): -1.150 ----- ----- ----- ----- 0.030 RESID 98 (T): 4.057 ----- ----- ----- ----- 0.013 RESID 99 (R): 0.646 ----- ----- ----- ----- 0.238 RESID 100 (W): -1.778 ----- ----- ----- ----- -0.037 RESID 101 (G): -0.092 ----- ----- ----- ----- 0.226 RESID 102 (V): 1.462 ----- ----- ----- ----- -0.184 RESID 103 (G): 3.324 ----- ----- ----- ----- 0.920 RESID 104 (F): -0.344 ----- ----- ----- ----- -0.348 RESID 105 (G): 2.370 ----- ----- ----- ----- 0.689 RESID 109 (C): -7.748 ----- ----- ----- ----- -1.731 RESID 110 (C): 0.455 ----- ----- ----- ----- -0.632 RESID 111 (D): 8.983 ----- ----- ----- ----- -0.429 RESID 112 (Y): 4.487 ----- ----- ----- ----- -0.343 RESID 113 (Q): 0.775 ----- ----- ----- ----- -0.224 RESID 114 (H): -2.467 ----- ----- ----- ----- -1.304 RESID 115 (G): 2.084 ----- ----- ----- ----- 0.469 RESID 116 (Y): -8.728 ----- ----- ----- ----- -1.291 RESID 117 (S): 0.001 ----- ----- ----- ----- 0.987 RESID 118 (I): 7.380 ----- ----- ----- ----- -0.660 RESID 121 (M): 11.805 ----- ----- ----- ----- 1.061 RESID 122 (H): -3.871 ----- ----- ----- ----- 0.306 RESID 123 (R): -3.251 ----- ----- ----- ----- -0.338 RESID 124 (L): 4.223 ----- ----- ----- ----- -0.545 RESID 125 (T): 6.286 ----- ----- ----- ----- 1.942 RESID 126 (D): -0.080 ----- ----- ----- ----- 1.170 RESID 127 (A): 4.260 ----- ----- ----- ----- 0.660 RESID 128 (D): 2.623 ----- ----- ----- ----- -0.105 RESID 129 (K): -0.197 ----- ----- ----- ----- 0.412 RESID 130 (K): 2.221 ----- ----- ----- ----- 0.357 RESID 131 (W): 4.555 ----- ----- ----- ----- 1.431 RESID 132 (S): 0.336 ----- ----- ----- ----- 0.124 RESID 133 (V): -8.566 ----- ----- ----- ----- -0.582 RESID 134 (S): -3.785 ----- ----- ----- ----- -0.146 RESID 135 (A): 1.552 ----- ----- ----- ----- 0.038 RESID 136 (Q): -0.353 ----- ----- ----- ----- 0.592 RESID 137 (W): -0.854 ----- ----- ----- ----- 0.204 RESID 138 (G): -1.742 ----- ----- ----- ----- -0.405 RESID 139 (G): -7.717 ----- ----- ----- ----- 0.660 RESID 140 (T): -5.010 ----- ----- ----- ----- 0.168 RESID 141 (S): 2.690 ----- ----- ----- ----- 0.417 RESID 142 (G): 0.535 ----- ----- ----- ----- -0.568 RESID 143 (Q): 4.064 ----- ----- ----- ----- -0.914 RESID 145 (L): 1.176 ----- ----- ----- ----- 0.224 RESID 146 (V): 1.744 ----- ----- ----- ----- -0.993 RESID 147 (T): 3.675 ----- ----- ----- ----- 0.733 RESID 148 (G): 4.160 ----- ----- ----- ----- 1.199 RESID 149 (I): -0.137 ----- ----- ----- ----- -0.229 RESID 150 (V): 14.013 ----- ----- ----- ----- 0.217 RESID 151 (F): -1.831 ----- ----- ----- ----- 0.346 RESID 152 (E): -3.117 ----- ----- ----- ----- 1.576 RESID 158 (V): 7.015 ----- ----- ----- ----- 0.850 RESID 159 (G): 0.893 ----- ----- ----- ----- 0.302 RESID 160 (E): 1.353 ----- ----- ----- ----- -0.330 RESID 162 (V): 3.147 ----- ----- ----- ----- -0.213 DATA CS_STAT_INFO N RMS: 4.329 ppm Count: 123 Average Difference: -0.417 +/- 4.326 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 123 Average Difference: -0.119 +/- 0.708 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 114.188 8.012 RESID 18 (S): H 8.786 8.786 8.771 0.015 RESID 19 (Y): N 115.700 115.700 120.589 -4.889 RESID 19 (Y): H 8.135 8.135 7.786 0.349 RESID 20 (D): N 126.400 126.400 123.534 2.866 RESID 20 (D): H 9.595 9.595 8.275 1.320 RESID 22 (T): N 113.200 113.200 111.642 1.558 RESID 22 (T): H 8.875 8.875 8.445 0.430 RESID 23 (L): N 122.800 122.800 118.009 4.791 RESID 23 (L): H 6.765 6.765 7.590 -0.825 RESID 26 (D): N 123.500 123.500 118.710 4.790 RESID 26 (D): H 9.395 9.395 7.740 1.655 RESID 27 (H): N 116.900 116.900 120.106 -3.206 RESID 27 (H): H 7.965 7.965 8.634 -0.669 RESID 28 (I): N 113.200 113.200 116.800 -3.600 RESID 28 (I): H 8.115 8.115 7.955 0.160 RESID 29 (K): N 123.200 123.200 121.820 1.380 RESID 29 (K): H 8.610 8.610 8.578 0.032 RESID 30 (V): N 122.300 122.300 115.232 7.068 RESID 30 (V): H 8.130 8.130 7.744 0.386 RESID 31 (Y): N 124.000 124.000 124.077 -0.077 RESID 31 (Y): H 8.520 8.520 7.649 0.871 RESID 32 (S): N 117.600 117.600 117.052 0.548 RESID 32 (S): H 7.295 7.295 8.905 -1.610 RESID 33 (R): N 125.000 125.000 124.990 0.010 RESID 33 (R): H 9.485 9.485 8.365 1.120 RESID 34 (T): N 119.400 119.400 114.659 4.741 RESID 34 (T): H 9.235 9.235 8.483 0.752 RESID 35 (L): N 126.200 126.200 130.060 -3.860 RESID 35 (L): H 9.510 9.510 8.474 1.036 RESID 36 (F): N 124.000 124.000 129.390 -5.390 RESID 36 (F): H 8.820 8.820 9.402 -0.582 RESID 37 (I): N 127.200 127.200 125.416 1.784 RESID 37 (I): H 8.260 8.260 7.853 0.407 RESID 38 (G): N 112.400 112.400 110.171 2.229 RESID 38 (G): H 8.670 8.670 8.101 0.569 RESID 39 (G): N 108.300 108.300 107.578 0.722 RESID 39 (G): H 8.360 8.360 8.551 -0.191 RESID 40 (V): N 121.200 121.200 115.864 5.336 RESID 40 (V): H 7.380 7.380 7.847 -0.467 RESID 42 (L): N 120.800 120.800 120.046 0.754 RESID 42 (L): H 8.225 8.225 7.671 0.554 RESID 43 (N): N 112.300 112.300 122.342 -10.042 RESID 43 (N): H 7.980 7.980 8.939 -0.959 RESID 44 (M): N 122.000 122.000 117.143 4.857 RESID 44 (M): H 7.470 7.470 7.788 -0.318 RESID 45 (K): N 124.100 124.100 120.675 3.425 RESID 45 (K): H 8.945 8.945 8.049 0.896 RESID 46 (E): N 122.400 122.400 125.835 -3.435 RESID 46 (E): H 9.985 9.985 8.802 1.183 RESID 47 (W): N 115.200 115.200 118.062 -2.862 RESID 47 (W): H 7.840 7.840 7.967 -0.127 RESID 48 (D): N 118.900 118.900 119.955 -1.055 RESID 48 (D): H 6.700 6.700 7.859 -1.159 RESID 49 (L): N 120.300 120.300 119.622 0.678 RESID 49 (L): H 7.555 7.555 7.567 -0.012 RESID 50 (A): N 118.800 118.800 120.984 -2.184 RESID 50 (A): H 7.705 7.705 7.463 0.242 RESID 51 (N): N 115.900 115.900 116.076 -0.176 RESID 51 (N): H 7.805 7.805 7.803 0.002 RESID 52 (V): N 116.000 116.000 113.870 2.130 RESID 52 (V): H 7.855 7.855 7.296 0.559 RESID 53 (L): N 116.700 116.700 119.880 -3.180 RESID 53 (L): H 6.925 6.925 7.366 -0.441 RESID 54 (K): N 122.400 122.400 121.610 0.790 RESID 54 (K): H 7.120 7.120 8.391 -1.271 RESID 56 (F): N 113.000 113.000 117.437 -4.437 RESID 56 (F): H 8.285 8.285 8.139 0.146 RESID 57 (A): N 119.300 119.300 117.246 2.054 RESID 57 (A): H 8.155 8.155 7.258 0.897 RESID 58 (E): N 119.300 119.300 121.588 -2.288 RESID 58 (E): H 8.130 8.130 9.105 -0.975 RESID 59 (V): N 124.200 124.200 123.221 0.979 RESID 59 (V): H 7.800 7.800 8.110 -0.310 RESID 60 (Q): N 130.300 130.300 127.530 2.770 RESID 60 (Q): H 8.720 8.720 8.546 0.174 RESID 61 (S): N 111.000 111.000 114.653 -3.653 RESID 61 (S): H 7.560 7.560 7.664 -0.104 RESID 62 (V): N 121.900 121.900 124.624 -2.724 RESID 62 (V): H 8.310 8.310 8.435 -0.125 RESID 63 (I): N 127.700 127.700 122.603 5.097 RESID 63 (I): H 8.735 8.735 9.009 -0.274 RESID 64 (L): N 130.400 130.400 127.162 3.238 RESID 64 (L): H 9.160 9.160 8.411 0.749 RESID 69 (K): N 116.400 116.400 116.210 0.190 RESID 69 (K): H 7.665 7.665 7.738 -0.073 RESID 70 (H): N 113.800 113.800 116.996 -3.196 RESID 70 (H): H 7.510 7.510 7.487 0.023 RESID 71 (A): N 120.500 120.500 126.645 -6.145 RESID 71 (A): H 8.745 8.745 7.865 0.880 RESID 72 (F): N 118.100 118.100 118.867 -0.767 RESID 72 (F): H 8.685 8.685 8.736 -0.051 RESID 73 (V): N 125.900 125.900 115.375 10.525 RESID 73 (V): H 9.425 9.425 9.212 0.213 RESID 74 (K): N 129.700 129.700 122.347 7.353 RESID 74 (K): H 8.725 8.725 8.312 0.413 RESID 75 (V): N 118.800 118.800 119.904 -1.104 RESID 75 (V): H 8.385 8.385 8.489 -0.104 RESID 76 (Y): N 114.800 114.800 126.625 -11.825 RESID 76 (Y): H 6.995 6.995 8.791 -1.796 RESID 77 (S): N 107.200 107.200 113.822 -6.622 RESID 77 (S): H 7.150 7.150 7.445 -0.295 RESID 78 (R): N 124.900 124.900 125.469 -0.569 RESID 78 (R): H 9.225 9.225 8.954 0.271 RESID 79 (H): N 119.900 119.900 118.099 1.801 RESID 79 (H): H 9.105 9.105 7.843 1.262 RESID 80 (E): N 118.200 118.200 119.271 -1.071 RESID 80 (E): H 7.690 7.690 7.589 0.101 RESID 81 (A): N 123.500 123.500 122.168 1.332 RESID 81 (A): H 7.695 7.695 7.477 0.218 RESID 82 (E): N 116.400 116.400 116.834 -0.434 RESID 82 (E): H 8.450 8.450 7.731 0.719 RESID 83 (N): N 118.500 118.500 118.208 0.292 RESID 83 (N): H 7.835 7.835 7.444 0.391 RESID 84 (V): N 118.300 118.300 120.993 -2.693 RESID 84 (V): H 7.785 7.785 7.426 0.359 RESID 85 (L): N 119.400 119.400 117.653 1.747 RESID 85 (L): H 7.590 7.590 7.402 0.188 RESID 86 (Q): N 113.600 113.600 117.415 -3.815 RESID 86 (Q): H 7.985 7.985 7.675 0.310 RESID 87 (N): N 112.000 112.000 117.618 -5.618 RESID 87 (N): H 7.545 7.545 7.770 -0.225 RESID 88 (F): N 121.900 121.900 115.794 6.106 RESID 88 (F): H 8.265 8.265 7.943 0.322 RESID 89 (N): N 126.900 126.900 117.494 9.406 RESID 89 (N): H 8.515 8.515 7.702 0.813 RESID 90 (K): N 119.900 119.900 117.926 1.974 RESID 90 (K): H 7.655 7.655 7.757 -0.102 RESID 91 (D): N 115.600 115.600 118.670 -3.070 RESID 91 (D): H 8.050 8.050 7.581 0.469 RESID 92 (G): N 108.400 108.400 105.187 3.213 RESID 92 (G): H 7.425 7.425 8.061 -0.636 RESID 93 (A): N 122.000 122.000 122.858 -0.858 RESID 93 (A): H 7.545 7.545 8.176 -0.631 RESID 94 (L): N 115.600 115.600 119.033 -3.433 RESID 94 (L): H 8.455 8.455 8.071 0.384 RESID 96 (L): N 115.700 115.700 118.163 -2.463 RESID 96 (L): H 5.775 5.775 7.355 -1.580 RESID 97 (R): N 123.300 123.300 121.258 2.042 RESID 97 (R): H 8.290 8.290 8.398 -0.108 RESID 98 (T): N 120.000 120.000 116.026 3.974 RESID 98 (T): H 8.280 8.280 8.388 -0.108 RESID 99 (R): N 122.300 122.300 126.724 -4.424 RESID 99 (R): H 9.005 9.005 8.904 0.101 RESID 100 (W): N 120.100 120.100 124.962 -4.862 RESID 100 (W): H 8.325 8.325 8.447 -0.122 RESID 101 (G): N 107.300 107.300 111.100 -3.800 RESID 101 (G): H 8.940 8.940 9.069 -0.129 RESID 102 (V): N 119.800 119.800 121.584 -1.784 RESID 102 (V): H 8.130 8.130 8.164 -0.034 RESID 103 (G): N 117.200 117.200 111.991 5.209 RESID 103 (G): H 9.440 9.440 8.752 0.688 RESID 104 (F): N 120.600 120.600 120.277 0.323 RESID 104 (F): H 7.280 7.280 7.820 -0.540 RESID 105 (G): N 117.100 117.100 109.859 7.241 RESID 105 (G): H 8.565 8.565 7.511 1.054 RESID 109 (C): N 115.300 115.300 122.203 -6.903 RESID 109 (C): H 6.915 6.915 8.771 -1.856 RESID 110 (C): N 119.000 119.000 121.361 -2.361 RESID 110 (C): H 7.130 7.130 8.169 -1.039 RESID 111 (D): N 128.800 128.800 127.539 1.261 RESID 111 (D): H 8.245 8.245 8.306 -0.061 RESID 112 (Y): N 124.400 124.400 121.890 2.510 RESID 112 (Y): H 8.425 8.425 8.592 -0.167 RESID 113 (Q): N 117.900 117.900 118.663 -0.763 RESID 113 (Q): H 8.065 8.065 7.802 0.263 RESID 114 (H): N 114.200 114.200 114.968 -0.768 RESID 114 (H): H 6.925 6.925 7.629 -0.704 RESID 115 (G): N 109.200 109.200 107.043 2.157 RESID 115 (G): H 8.430 8.430 7.542 0.888 RESID 116 (Y): N 115.800 115.800 120.438 -4.638 RESID 116 (Y): H 6.695 6.695 7.650 -0.955 RESID 117 (S): N 116.200 116.200 116.284 -0.084 RESID 117 (S): H 8.745 8.745 7.540 1.205 RESID 118 (I): N 126.500 126.500 118.650 7.850 RESID 118 (I): H 7.560 7.560 8.356 -0.796 RESID 121 (M): N 124.000 124.000 112.292 11.708 RESID 121 (M): H 8.885 8.885 7.866 1.019 RESID 122 (H): N 113.700 113.700 120.150 -6.450 RESID 122 (H): H 7.855 7.855 7.839 0.016 RESID 123 (R): N 117.500 117.500 119.945 -2.445 RESID 123 (R): H 7.320 7.320 7.508 -0.188 RESID 124 (L): N 119.300 119.300 118.696 0.604 RESID 124 (L): H 7.120 7.120 7.902 -0.782 RESID 125 (T): N 116.000 116.000 113.086 2.914 RESID 125 (T): H 9.485 9.485 7.759 1.726 RESID 126 (D): N 121.700 121.700 121.537 0.163 RESID 126 (D): H 8.750 8.750 7.579 1.171 RESID 127 (A): N 123.300 123.300 119.410 3.890 RESID 127 (A): H 8.105 8.105 7.477 0.628 RESID 128 (D): N 118.700 118.700 116.650 2.050 RESID 128 (D): H 7.675 7.675 7.809 -0.134 RESID 129 (K): N 120.100 120.100 120.750 -0.650 RESID 129 (K): H 7.985 7.985 7.573 0.412 RESID 130 (K): N 121.500 121.500 119.430 2.070 RESID 130 (K): H 7.705 7.705 7.323 0.382 RESID 131 (W): N 122.200 122.200 119.169 3.031 RESID 131 (W): H 8.905 8.905 7.397 1.508 RESID 132 (S): N 111.800 111.800 111.743 0.057 RESID 132 (S): H 7.880 7.880 7.713 0.167 RESID 133 (V): N 110.900 110.900 118.554 -7.654 RESID 133 (V): H 6.685 6.685 7.211 -0.526 RESID 134 (S): N 112.900 112.900 117.434 -4.534 RESID 134 (S): H 7.495 7.495 7.639 -0.144 RESID 135 (A): N 125.800 125.800 122.236 3.564 RESID 135 (A): H 7.735 7.735 7.888 -0.153 RESID 136 (Q): N 118.500 118.500 119.411 -0.911 RESID 136 (Q): H 8.825 8.825 8.041 0.784 RESID 137 (W): N 120.200 120.200 124.868 -4.668 RESID 137 (W): H 8.385 8.385 8.450 -0.065 RESID 138 (G): N 107.300 107.300 107.676 -0.376 RESID 138 (G): H 8.400 8.400 7.441 0.959 RESID 139 (G): N 101.600 101.600 105.849 -4.249 RESID 139 (G): H 8.400 8.400 8.175 0.225 RESID 140 (T): N 107.900 107.900 109.971 -2.071 RESID 140 (T): H 8.495 8.495 8.595 -0.100 RESID 141 (S): N 120.200 120.200 110.332 9.868 RESID 141 (S): H 9.350 9.350 7.613 1.737 RESID 142 (G): N 105.800 105.800 108.926 -3.126 RESID 142 (G): H 7.880 7.880 8.102 -0.222 RESID 143 (Q): N 123.100 123.100 117.967 5.133 RESID 143 (Q): H 7.350 7.350 7.556 -0.206 RESID 145 (L): N 118.500 118.500 113.371 5.129 RESID 145 (L): H 8.130 8.130 7.512 0.618 RESID 146 (V): N 116.600 116.600 111.226 5.374 RESID 146 (V): H 6.550 6.550 7.469 -0.919 RESID 147 (T): N 117.400 117.400 112.243 5.157 RESID 147 (T): H 8.355 8.355 7.248 1.107 RESID 148 (G): N 113.700 113.700 108.833 4.867 RESID 148 (G): H 8.970 8.970 7.656 1.314 RESID 149 (I): N 121.700 121.700 124.324 -2.624 RESID 149 (I): H 7.865 7.865 7.757 0.108 RESID 150 (V): N 125.800 125.800 117.716 8.084 RESID 150 (V): H 8.120 8.120 8.170 -0.050 RESID 151 (F): N 118.300 118.300 121.476 -3.176 RESID 151 (F): H 7.965 7.965 7.540 0.425 RESID 152 (E): N 118.100 118.100 123.191 -5.091 RESID 152 (E): H 9.530 9.530 7.688 1.842 RESID 158 (V): N 126.000 126.000 123.165 2.835 RESID 158 (V): H 8.200 8.200 8.188 0.012 RESID 159 (G): N 113.000 113.000 111.152 1.848 RESID 159 (G): H 8.440 8.440 8.253 0.187 RESID 160 (E): N 120.700 120.700 120.752 -0.052 RESID 160 (E): H 8.270 8.270 8.389 -0.119 RESID 162 (V): N 120.000 120.000 114.985 5.015 RESID 162 (V): H 7.960 7.960 8.134 -0.174 N HA C CA CB H RESID 19 (Y): -4.889 ----- ----- ----- ----- 0.349 RESID 20 (D): 2.866 ----- ----- ----- ----- 1.320 RESID 22 (T): 1.558 ----- ----- ----- ----- 0.430 RESID 23 (L): 4.791 ----- ----- ----- ----- -0.825 RESID 26 (D): 4.790 ----- ----- ----- ----- 1.655 RESID 27 (H): -3.206 ----- ----- ----- ----- -0.669 RESID 28 (I): -3.600 ----- ----- ----- ----- 0.160 RESID 29 (K): 1.380 ----- ----- ----- ----- 0.032 RESID 30 (V): 7.068 ----- ----- ----- ----- 0.386 RESID 31 (Y): -0.077 ----- ----- ----- ----- 0.871 RESID 32 (S): 0.548 ----- ----- ----- ----- -1.610 RESID 33 (R): 0.010 ----- ----- ----- ----- 1.120 RESID 34 (T): 4.741 ----- ----- ----- ----- 0.752 RESID 35 (L): -3.860 ----- ----- ----- ----- 1.036 RESID 36 (F): -5.390 ----- ----- ----- ----- -0.582 RESID 37 (I): 1.784 ----- ----- ----- ----- 0.407 RESID 38 (G): 2.229 ----- ----- ----- ----- 0.569 RESID 39 (G): 0.722 ----- ----- ----- ----- -0.191 RESID 40 (V): 5.336 ----- ----- ----- ----- -0.467 RESID 42 (L): 0.754 ----- ----- ----- ----- 0.554 RESID 43 (N): -10.042 ----- ----- ----- ----- -0.959 RESID 44 (M): 4.857 ----- ----- ----- ----- -0.318 RESID 45 (K): 3.425 ----- ----- ----- ----- 0.896 RESID 46 (E): -3.435 ----- ----- ----- ----- 1.183 RESID 47 (W): -2.862 ----- ----- ----- ----- -0.127 RESID 48 (D): -1.055 ----- ----- ----- ----- -1.159 RESID 49 (L): 0.678 ----- ----- ----- ----- -0.012 RESID 50 (A): -2.184 ----- ----- ----- ----- 0.242 RESID 51 (N): -0.176 ----- ----- ----- ----- 0.002 RESID 52 (V): 2.130 ----- ----- ----- ----- 0.559 RESID 53 (L): -3.180 ----- ----- ----- ----- -0.441 RESID 54 (K): 0.790 ----- ----- ----- ----- -1.271 RESID 56 (F): -4.437 ----- ----- ----- ----- 0.146 RESID 57 (A): 2.054 ----- ----- ----- ----- 0.897 RESID 58 (E): -2.288 ----- ----- ----- ----- -0.975 RESID 59 (V): 0.979 ----- ----- ----- ----- -0.310 RESID 60 (Q): 2.770 ----- ----- ----- ----- 0.174 RESID 61 (S): -3.653 ----- ----- ----- ----- -0.104 RESID 62 (V): -2.724 ----- ----- ----- ----- -0.125 RESID 63 (I): 5.097 ----- ----- ----- ----- -0.274 RESID 64 (L): 3.238 ----- ----- ----- ----- 0.749 RESID 69 (K): 0.190 ----- ----- ----- ----- -0.073 RESID 70 (H): -3.196 ----- ----- ----- ----- 0.023 RESID 71 (A): -6.145 ----- ----- ----- ----- 0.880 RESID 72 (F): -0.767 ----- ----- ----- ----- -0.051 RESID 73 (V): 10.525 ----- ----- ----- ----- 0.213 RESID 74 (K): 7.353 ----- ----- ----- ----- 0.413 RESID 75 (V): -1.104 ----- ----- ----- ----- -0.104 RESID 76 (Y): -11.825 ----- ----- ----- ----- -1.796 RESID 77 (S): -6.622 ----- ----- ----- ----- -0.295 RESID 78 (R): -0.569 ----- ----- ----- ----- 0.271 RESID 79 (H): 1.801 ----- ----- ----- ----- 1.262 RESID 80 (E): -1.071 ----- ----- ----- ----- 0.101 RESID 81 (A): 1.332 ----- ----- ----- ----- 0.218 RESID 82 (E): -0.434 ----- ----- ----- ----- 0.719 RESID 83 (N): 0.292 ----- ----- ----- ----- 0.391 RESID 84 (V): -2.693 ----- ----- ----- ----- 0.359 RESID 85 (L): 1.747 ----- ----- ----- ----- 0.188 RESID 86 (Q): -3.815 ----- ----- ----- ----- 0.310 RESID 87 (N): -5.618 ----- ----- ----- ----- -0.225 RESID 88 (F): 6.106 ----- ----- ----- ----- 0.322 RESID 89 (N): 9.406 ----- ----- ----- ----- 0.813 RESID 90 (K): 1.974 ----- ----- ----- ----- -0.102 RESID 91 (D): -3.070 ----- ----- ----- ----- 0.469 RESID 92 (G): 3.213 ----- ----- ----- ----- -0.636 RESID 93 (A): -0.858 ----- ----- ----- ----- -0.631 RESID 94 (L): -3.433 ----- ----- ----- ----- 0.384 RESID 96 (L): -2.463 ----- ----- ----- ----- -1.580 RESID 97 (R): 2.042 ----- ----- ----- ----- -0.108 RESID 98 (T): 3.974 ----- ----- ----- ----- -0.108 RESID 99 (R): -4.424 ----- ----- ----- ----- 0.101 RESID 100 (W): -4.862 ----- ----- ----- ----- -0.122 RESID 101 (G): -3.800 ----- ----- ----- ----- -0.129 RESID 102 (V): -1.784 ----- ----- ----- ----- -0.034 RESID 103 (G): 5.209 ----- ----- ----- ----- 0.688 RESID 104 (F): 0.323 ----- ----- ----- ----- -0.540 RESID 105 (G): 7.241 ----- ----- ----- ----- 1.054 RESID 109 (C): -6.903 ----- ----- ----- ----- -1.856 RESID 110 (C): -2.361 ----- ----- ----- ----- -1.039 RESID 111 (D): 1.261 ----- ----- ----- ----- -0.061 RESID 112 (Y): 2.510 ----- ----- ----- ----- -0.167 RESID 113 (Q): -0.763 ----- ----- ----- ----- 0.263 RESID 114 (H): -0.768 ----- ----- ----- ----- -0.704 RESID 115 (G): 2.157 ----- ----- ----- ----- 0.888 RESID 116 (Y): -4.638 ----- ----- ----- ----- -0.955 RESID 117 (S): -0.084 ----- ----- ----- ----- 1.205 RESID 118 (I): 7.850 ----- ----- ----- ----- -0.796 RESID 121 (M): 11.708 ----- ----- ----- ----- 1.019 RESID 122 (H): -6.450 ----- ----- ----- ----- 0.016 RESID 123 (R): -2.445 ----- ----- ----- ----- -0.188 RESID 124 (L): 0.604 ----- ----- ----- ----- -0.782 RESID 125 (T): 2.914 ----- ----- ----- ----- 1.726 RESID 126 (D): 0.163 ----- ----- ----- ----- 1.171 RESID 127 (A): 3.890 ----- ----- ----- ----- 0.628 RESID 128 (D): 2.050 ----- ----- ----- ----- -0.134 RESID 129 (K): -0.650 ----- ----- ----- ----- 0.412 RESID 130 (K): 2.070 ----- ----- ----- ----- 0.382 RESID 131 (W): 3.031 ----- ----- ----- ----- 1.508 RESID 132 (S): 0.057 ----- ----- ----- ----- 0.167 RESID 133 (V): -7.654 ----- ----- ----- ----- -0.526 RESID 134 (S): -4.534 ----- ----- ----- ----- -0.144 RESID 135 (A): 3.564 ----- ----- ----- ----- -0.153 RESID 136 (Q): -0.911 ----- ----- ----- ----- 0.784 RESID 137 (W): -4.668 ----- ----- ----- ----- -0.065 RESID 138 (G): -0.376 ----- ----- ----- ----- 0.959 RESID 139 (G): -4.249 ----- ----- ----- ----- 0.225 RESID 140 (T): -2.071 ----- ----- ----- ----- -0.100 RESID 141 (S): 9.868 ----- ----- ----- ----- 1.737 RESID 142 (G): -3.126 ----- ----- ----- ----- -0.222 RESID 143 (Q): 5.133 ----- ----- ----- ----- -0.206 RESID 145 (L): 5.129 ----- ----- ----- ----- 0.618 RESID 146 (V): 5.374 ----- ----- ----- ----- -0.919 RESID 147 (T): 5.157 ----- ----- ----- ----- 1.107 RESID 148 (G): 4.867 ----- ----- ----- ----- 1.314 RESID 149 (I): -2.624 ----- ----- ----- ----- 0.108 RESID 150 (V): 8.084 ----- ----- ----- ----- -0.050 RESID 151 (F): -3.176 ----- ----- ----- ----- 0.425 RESID 152 (E): -5.091 ----- ----- ----- ----- 1.842 RESID 158 (V): 2.835 ----- ----- ----- ----- 0.012 RESID 159 (G): 1.848 ----- ----- ----- ----- 0.187 RESID 160 (E): -0.052 ----- ----- ----- ----- -0.119 RESID 162 (V): 5.015 ----- ----- ----- ----- -0.174 DATA CS_STAT_INFO N RMS: 4.310 ppm Count: 123 Average Difference: -0.352 +/- 4.313 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 123 Average Difference: -0.131 +/- 0.731 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 113.761 8.439 RESID 18 (S): H 8.786 8.786 8.894 -0.108 RESID 19 (Y): N 115.700 115.700 119.573 -3.873 RESID 19 (Y): H 8.135 8.135 8.479 -0.344 RESID 20 (D): N 126.400 126.400 119.024 7.376 RESID 20 (D): H 9.595 9.595 8.508 1.087 RESID 22 (T): N 113.200 113.200 114.260 -1.060 RESID 22 (T): H 8.875 8.875 7.405 1.470 RESID 23 (L): N 122.800 122.800 117.803 4.997 RESID 23 (L): H 6.765 6.765 7.501 -0.736 RESID 26 (D): N 123.500 123.500 121.534 1.966 RESID 26 (D): H 9.395 9.395 8.363 1.032 RESID 27 (H): N 116.900 116.900 116.058 0.842 RESID 27 (H): H 7.965 7.965 8.837 -0.872 RESID 28 (I): N 113.200 113.200 118.662 -5.462 RESID 28 (I): H 8.115 8.115 7.821 0.294 RESID 29 (K): N 123.200 123.200 128.048 -4.848 RESID 29 (K): H 8.610 8.610 8.740 -0.130 RESID 30 (V): N 122.300 122.300 113.328 8.972 RESID 30 (V): H 8.130 8.130 7.529 0.601 RESID 31 (Y): N 124.000 124.000 120.978 3.022 RESID 31 (Y): H 8.520 8.520 8.004 0.516 RESID 32 (S): N 117.600 117.600 120.441 -2.841 RESID 32 (S): H 7.295 7.295 7.917 -0.622 RESID 33 (R): N 125.000 125.000 121.460 3.540 RESID 33 (R): H 9.485 9.485 9.028 0.457 RESID 34 (T): N 119.400 119.400 114.621 4.779 RESID 34 (T): H 9.235 9.235 7.600 1.635 RESID 35 (L): N 126.200 126.200 126.394 -0.194 RESID 35 (L): H 9.510 9.510 8.088 1.422 RESID 36 (F): N 124.000 124.000 125.415 -1.415 RESID 36 (F): H 8.820 8.820 8.995 -0.175 RESID 37 (I): N 127.200 127.200 120.593 6.607 RESID 37 (I): H 8.260 8.260 8.206 0.054 RESID 38 (G): N 112.400 112.400 109.811 2.589 RESID 38 (G): H 8.670 8.670 8.575 0.095 RESID 39 (G): N 108.300 108.300 107.807 0.493 RESID 39 (G): H 8.360 8.360 8.898 -0.538 RESID 40 (V): N 121.200 121.200 115.728 5.472 RESID 40 (V): H 7.380 7.380 8.134 -0.754 RESID 42 (L): N 120.800 120.800 113.691 7.109 RESID 42 (L): H 8.225 8.225 7.454 0.771 RESID 43 (N): N 112.300 112.300 116.208 -3.908 RESID 43 (N): H 7.980 7.980 7.746 0.234 RESID 44 (M): N 122.000 122.000 114.202 7.798 RESID 44 (M): H 7.470 7.470 7.975 -0.505 RESID 45 (K): N 124.100 124.100 115.583 8.517 RESID 45 (K): H 8.945 8.945 7.761 1.184 RESID 46 (E): N 122.400 122.400 122.687 -0.287 RESID 46 (E): H 9.985 9.985 8.876 1.109 RESID 47 (W): N 115.200 115.200 118.351 -3.151 RESID 47 (W): H 7.840 7.840 7.721 0.119 RESID 48 (D): N 118.900 118.900 119.938 -1.038 RESID 48 (D): H 6.700 6.700 7.666 -0.966 RESID 49 (L): N 120.300 120.300 119.652 0.648 RESID 49 (L): H 7.555 7.555 7.636 -0.081 RESID 50 (A): N 118.800 118.800 120.960 -2.160 RESID 50 (A): H 7.705 7.705 7.644 0.061 RESID 51 (N): N 115.900 115.900 115.429 0.471 RESID 51 (N): H 7.805 7.805 7.825 -0.020 RESID 52 (V): N 116.000 116.000 113.149 2.851 RESID 52 (V): H 7.855 7.855 7.301 0.554 RESID 53 (L): N 116.700 116.700 119.166 -2.466 RESID 53 (L): H 6.925 6.925 7.427 -0.502 RESID 54 (K): N 122.400 122.400 119.582 2.818 RESID 54 (K): H 7.120 7.120 7.560 -0.440 RESID 56 (F): N 113.000 113.000 117.903 -4.903 RESID 56 (F): H 8.285 8.285 8.030 0.255 RESID 57 (A): N 119.300 119.300 117.360 1.940 RESID 57 (A): H 8.155 8.155 7.229 0.926 RESID 58 (E): N 119.300 119.300 120.678 -1.378 RESID 58 (E): H 8.130 8.130 8.603 -0.473 RESID 59 (V): N 124.200 124.200 120.536 3.664 RESID 59 (V): H 7.800 7.800 7.808 -0.008 RESID 60 (Q): N 130.300 130.300 125.765 4.535 RESID 60 (Q): H 8.720 8.720 8.737 -0.017 RESID 61 (S): N 111.000 111.000 116.201 -5.201 RESID 61 (S): H 7.560 7.560 7.779 -0.219 RESID 62 (V): N 121.900 121.900 125.928 -4.028 RESID 62 (V): H 8.310 8.310 8.464 -0.154 RESID 63 (I): N 127.700 127.700 122.665 5.035 RESID 63 (I): H 8.735 8.735 8.860 -0.125 RESID 64 (L): N 130.400 130.400 125.714 4.686 RESID 64 (L): H 9.160 9.160 8.447 0.713 RESID 69 (K): N 116.400 116.400 117.224 -0.824 RESID 69 (K): H 7.665 7.665 7.763 -0.098 RESID 70 (H): N 113.800 113.800 117.815 -4.015 RESID 70 (H): H 7.510 7.510 7.839 -0.329 RESID 71 (A): N 120.500 120.500 126.361 -5.861 RESID 71 (A): H 8.745 8.745 8.007 0.738 RESID 72 (F): N 118.100 118.100 119.301 -1.201 RESID 72 (F): H 8.685 8.685 8.635 0.050 RESID 73 (V): N 125.900 125.900 116.126 9.774 RESID 73 (V): H 9.425 9.425 9.189 0.236 RESID 74 (K): N 129.700 129.700 123.119 6.581 RESID 74 (K): H 8.725 8.725 8.603 0.122 RESID 75 (V): N 118.800 118.800 119.425 -0.625 RESID 75 (V): H 8.385 8.385 8.377 0.008 RESID 76 (Y): N 114.800 114.800 118.924 -4.124 RESID 76 (Y): H 6.995 6.995 8.660 -1.665 RESID 77 (S): N 107.200 107.200 115.265 -8.065 RESID 77 (S): H 7.150 7.150 7.233 -0.083 RESID 78 (R): N 124.900 124.900 127.094 -2.194 RESID 78 (R): H 9.225 9.225 8.797 0.428 RESID 79 (H): N 119.900 119.900 118.047 1.853 RESID 79 (H): H 9.105 9.105 7.495 1.610 RESID 80 (E): N 118.200 118.200 118.918 -0.718 RESID 80 (E): H 7.690 7.690 7.475 0.215 RESID 81 (A): N 123.500 123.500 122.792 0.708 RESID 81 (A): H 7.695 7.695 7.423 0.272 RESID 82 (E): N 116.400 116.400 117.425 -1.025 RESID 82 (E): H 8.450 8.450 7.817 0.633 RESID 83 (N): N 118.500 118.500 116.727 1.773 RESID 83 (N): H 7.835 7.835 7.687 0.148 RESID 84 (V): N 118.300 118.300 120.741 -2.441 RESID 84 (V): H 7.785 7.785 7.479 0.306 RESID 85 (L): N 119.400 119.400 119.967 -0.567 RESID 85 (L): H 7.590 7.590 7.512 0.078 RESID 86 (Q): N 113.600 113.600 117.280 -3.680 RESID 86 (Q): H 7.985 7.985 7.629 0.356 RESID 87 (N): N 112.000 112.000 115.876 -3.876 RESID 87 (N): H 7.545 7.545 7.754 -0.209 RESID 88 (F): N 121.900 121.900 118.718 3.182 RESID 88 (F): H 8.265 8.265 7.603 0.662 RESID 89 (N): N 126.900 126.900 116.201 10.699 RESID 89 (N): H 8.515 8.515 7.493 1.022 RESID 90 (K): N 119.900 119.900 119.273 0.627 RESID 90 (K): H 7.655 7.655 7.310 0.345 RESID 91 (D): N 115.600 115.600 120.465 -4.865 RESID 91 (D): H 8.050 8.050 7.901 0.149 RESID 92 (G): N 108.400 108.400 107.451 0.949 RESID 92 (G): H 7.425 7.425 8.475 -1.050 RESID 93 (A): N 122.000 122.000 121.797 0.203 RESID 93 (A): H 7.545 7.545 7.537 0.008 RESID 94 (L): N 115.600 115.600 115.461 0.139 RESID 94 (L): H 8.455 8.455 8.240 0.215 RESID 96 (L): N 115.700 115.700 118.406 -2.706 RESID 96 (L): H 5.775 5.775 7.634 -1.859 RESID 97 (R): N 123.300 123.300 122.924 0.376 RESID 97 (R): H 8.290 8.290 8.894 -0.604 RESID 98 (T): N 120.000 120.000 120.633 -0.633 RESID 98 (T): H 8.280 8.280 6.721 1.558 RESID 99 (R): N 122.300 122.300 124.939 -2.639 RESID 99 (R): H 9.005 9.005 8.890 0.115 RESID 100 (W): N 120.100 120.100 122.031 -1.931 RESID 100 (W): H 8.325 8.325 7.991 0.334 RESID 101 (G): N 107.300 107.300 107.538 -0.238 RESID 101 (G): H 8.940 8.940 8.585 0.355 RESID 102 (V): N 119.800 119.800 119.649 0.151 RESID 102 (V): H 8.130 8.130 8.479 -0.349 RESID 103 (G): N 117.200 117.200 115.506 1.694 RESID 103 (G): H 9.440 9.440 8.448 0.992 RESID 104 (F): N 120.600 120.600 119.977 0.623 RESID 104 (F): H 7.280 7.280 7.501 -0.221 RESID 105 (G): N 117.100 117.100 107.747 9.353 RESID 105 (G): H 8.565 8.565 8.668 -0.103 RESID 109 (C): N 115.300 115.300 120.078 -4.778 RESID 109 (C): H 6.915 6.915 8.170 -1.255 RESID 110 (C): N 119.000 119.000 118.877 0.123 RESID 110 (C): H 7.130 7.130 7.821 -0.691 RESID 111 (D): N 128.800 128.800 122.054 6.746 RESID 111 (D): H 8.245 8.245 8.073 0.172 RESID 112 (Y): N 124.400 124.400 123.190 1.210 RESID 112 (Y): H 8.425 8.425 8.820 -0.395 RESID 113 (Q): N 117.900 117.900 117.447 0.453 RESID 113 (Q): H 8.065 8.065 8.691 -0.626 RESID 114 (H): N 114.200 114.200 116.934 -2.734 RESID 114 (H): H 6.925 6.925 7.819 -0.894 RESID 115 (G): N 109.200 109.200 107.197 2.003 RESID 115 (G): H 8.430 8.430 7.516 0.914 RESID 116 (Y): N 115.800 115.800 120.569 -4.769 RESID 116 (Y): H 6.695 6.695 7.364 -0.669 RESID 117 (S): N 116.200 116.200 114.751 1.449 RESID 117 (S): H 8.745 8.745 7.515 1.230 RESID 118 (I): N 126.500 126.500 119.541 6.959 RESID 118 (I): H 7.560 7.560 8.046 -0.486 RESID 121 (M): N 124.000 124.000 114.775 9.225 RESID 121 (M): H 8.885 8.885 8.510 0.375 RESID 122 (H): N 113.700 113.700 118.283 -4.583 RESID 122 (H): H 7.855 7.855 7.994 -0.139 RESID 123 (R): N 117.500 117.500 120.288 -2.788 RESID 123 (R): H 7.320 7.320 7.758 -0.438 RESID 124 (L): N 119.300 119.300 118.937 0.363 RESID 124 (L): H 7.120 7.120 7.211 -0.091 RESID 125 (T): N 116.000 116.000 109.969 6.031 RESID 125 (T): H 9.485 9.485 7.690 1.795 RESID 126 (D): N 121.700 121.700 121.726 -0.026 RESID 126 (D): H 8.750 8.750 7.883 0.867 RESID 127 (A): N 123.300 123.300 121.574 1.726 RESID 127 (A): H 8.105 8.105 7.471 0.634 RESID 128 (D): N 118.700 118.700 117.081 1.619 RESID 128 (D): H 7.675 7.675 7.868 -0.193 RESID 129 (K): N 120.100 120.100 119.983 0.117 RESID 129 (K): H 7.985 7.985 7.637 0.348 RESID 130 (K): N 121.500 121.500 117.502 3.998 RESID 130 (K): H 7.705 7.705 7.299 0.406 RESID 131 (W): N 122.200 122.200 117.886 4.314 RESID 131 (W): H 8.905 8.905 7.374 1.531 RESID 132 (S): N 111.800 111.800 111.645 0.155 RESID 132 (S): H 7.880 7.880 7.713 0.167 RESID 133 (V): N 110.900 110.900 119.512 -8.612 RESID 133 (V): H 6.685 6.685 7.170 -0.485 RESID 134 (S): N 112.900 112.900 118.112 -5.212 RESID 134 (S): H 7.495 7.495 7.888 -0.393 RESID 135 (A): N 125.800 125.800 122.735 3.065 RESID 135 (A): H 7.735 7.735 7.436 0.299 RESID 136 (Q): N 118.500 118.500 119.880 -1.380 RESID 136 (Q): H 8.825 8.825 7.504 1.321 RESID 137 (W): N 120.200 120.200 128.023 -7.823 RESID 137 (W): H 8.385 8.385 8.915 -0.530 RESID 138 (G): N 107.300 107.300 106.361 0.939 RESID 138 (G): H 8.400 8.400 7.812 0.588 RESID 139 (G): N 101.600 101.600 108.739 -7.139 RESID 139 (G): H 8.400 8.400 7.823 0.577 RESID 140 (T): N 107.900 107.900 111.936 -4.036 RESID 140 (T): H 8.495 8.495 8.280 0.215 RESID 141 (S): N 120.200 120.200 115.568 4.632 RESID 141 (S): H 9.350 9.350 8.578 0.772 RESID 142 (G): N 105.800 105.800 107.441 -1.641 RESID 142 (G): H 7.880 7.880 8.598 -0.718 RESID 143 (Q): N 123.100 123.100 118.793 4.307 RESID 143 (Q): H 7.350 7.350 7.573 -0.223 RESID 145 (L): N 118.500 118.500 113.960 4.540 RESID 145 (L): H 8.130 8.130 7.502 0.628 RESID 146 (V): N 116.600 116.600 112.170 4.430 RESID 146 (V): H 6.550 6.550 7.209 -0.659 RESID 147 (T): N 117.400 117.400 113.875 3.525 RESID 147 (T): H 8.355 8.355 7.657 0.698 RESID 148 (G): N 113.700 113.700 109.487 4.213 RESID 148 (G): H 8.970 8.970 7.740 1.230 RESID 149 (I): N 121.700 121.700 124.296 -2.596 RESID 149 (I): H 7.865 7.865 7.701 0.164 RESID 150 (V): N 125.800 125.800 116.450 9.350 RESID 150 (V): H 8.120 8.120 7.379 0.741 RESID 151 (F): N 118.300 118.300 120.528 -2.228 RESID 151 (F): H 7.965 7.965 7.619 0.346 RESID 152 (E): N 118.100 118.100 121.924 -3.824 RESID 152 (E): H 9.530 9.530 8.961 0.569 RESID 158 (V): N 126.000 126.000 120.407 5.593 RESID 158 (V): H 8.200 8.200 8.332 -0.132 RESID 159 (G): N 113.000 113.000 110.487 2.513 RESID 159 (G): H 8.440 8.440 7.771 0.669 RESID 160 (E): N 120.700 120.700 120.543 0.157 RESID 160 (E): H 8.270 8.270 8.629 -0.359 RESID 162 (V): N 120.000 120.000 116.489 3.511 RESID 162 (V): H 7.960 7.960 7.773 0.187 N HA C CA CB H RESID 19 (Y): -3.873 ----- ----- ----- ----- -0.344 RESID 20 (D): 7.376 ----- ----- ----- ----- 1.087 RESID 22 (T): -1.060 ----- ----- ----- ----- 1.470 RESID 23 (L): 4.997 ----- ----- ----- ----- -0.736 RESID 26 (D): 1.966 ----- ----- ----- ----- 1.032 RESID 27 (H): 0.842 ----- ----- ----- ----- -0.872 RESID 28 (I): -5.462 ----- ----- ----- ----- 0.294 RESID 29 (K): -4.848 ----- ----- ----- ----- -0.130 RESID 30 (V): 8.972 ----- ----- ----- ----- 0.601 RESID 31 (Y): 3.022 ----- ----- ----- ----- 0.516 RESID 32 (S): -2.841 ----- ----- ----- ----- -0.622 RESID 33 (R): 3.540 ----- ----- ----- ----- 0.457 RESID 34 (T): 4.779 ----- ----- ----- ----- 1.635 RESID 35 (L): -0.194 ----- ----- ----- ----- 1.422 RESID 36 (F): -1.415 ----- ----- ----- ----- -0.175 RESID 37 (I): 6.607 ----- ----- ----- ----- 0.054 RESID 38 (G): 2.589 ----- ----- ----- ----- 0.095 RESID 39 (G): 0.493 ----- ----- ----- ----- -0.538 RESID 40 (V): 5.472 ----- ----- ----- ----- -0.754 RESID 42 (L): 7.109 ----- ----- ----- ----- 0.771 RESID 43 (N): -3.908 ----- ----- ----- ----- 0.234 RESID 44 (M): 7.798 ----- ----- ----- ----- -0.505 RESID 45 (K): 8.517 ----- ----- ----- ----- 1.184 RESID 46 (E): -0.287 ----- ----- ----- ----- 1.109 RESID 47 (W): -3.151 ----- ----- ----- ----- 0.119 RESID 48 (D): -1.038 ----- ----- ----- ----- -0.966 RESID 49 (L): 0.648 ----- ----- ----- ----- -0.081 RESID 50 (A): -2.160 ----- ----- ----- ----- 0.061 RESID 51 (N): 0.471 ----- ----- ----- ----- -0.020 RESID 52 (V): 2.851 ----- ----- ----- ----- 0.554 RESID 53 (L): -2.466 ----- ----- ----- ----- -0.502 RESID 54 (K): 2.818 ----- ----- ----- ----- -0.440 RESID 56 (F): -4.903 ----- ----- ----- ----- 0.255 RESID 57 (A): 1.940 ----- ----- ----- ----- 0.926 RESID 58 (E): -1.378 ----- ----- ----- ----- -0.473 RESID 59 (V): 3.664 ----- ----- ----- ----- -0.008 RESID 60 (Q): 4.535 ----- ----- ----- ----- -0.017 RESID 61 (S): -5.201 ----- ----- ----- ----- -0.219 RESID 62 (V): -4.028 ----- ----- ----- ----- -0.154 RESID 63 (I): 5.035 ----- ----- ----- ----- -0.125 RESID 64 (L): 4.686 ----- ----- ----- ----- 0.713 RESID 69 (K): -0.824 ----- ----- ----- ----- -0.098 RESID 70 (H): -4.015 ----- ----- ----- ----- -0.329 RESID 71 (A): -5.861 ----- ----- ----- ----- 0.738 RESID 72 (F): -1.201 ----- ----- ----- ----- 0.050 RESID 73 (V): 9.774 ----- ----- ----- ----- 0.236 RESID 74 (K): 6.581 ----- ----- ----- ----- 0.122 RESID 75 (V): -0.625 ----- ----- ----- ----- 0.008 RESID 76 (Y): -4.124 ----- ----- ----- ----- -1.665 RESID 77 (S): -8.065 ----- ----- ----- ----- -0.083 RESID 78 (R): -2.194 ----- ----- ----- ----- 0.428 RESID 79 (H): 1.853 ----- ----- ----- ----- 1.610 RESID 80 (E): -0.718 ----- ----- ----- ----- 0.215 RESID 81 (A): 0.708 ----- ----- ----- ----- 0.272 RESID 82 (E): -1.025 ----- ----- ----- ----- 0.633 RESID 83 (N): 1.773 ----- ----- ----- ----- 0.148 RESID 84 (V): -2.441 ----- ----- ----- ----- 0.306 RESID 85 (L): -0.567 ----- ----- ----- ----- 0.078 RESID 86 (Q): -3.680 ----- ----- ----- ----- 0.356 RESID 87 (N): -3.876 ----- ----- ----- ----- -0.209 RESID 88 (F): 3.182 ----- ----- ----- ----- 0.662 RESID 89 (N): 10.699 ----- ----- ----- ----- 1.022 RESID 90 (K): 0.627 ----- ----- ----- ----- 0.345 RESID 91 (D): -4.865 ----- ----- ----- ----- 0.149 RESID 92 (G): 0.949 ----- ----- ----- ----- -1.050 RESID 93 (A): 0.203 ----- ----- ----- ----- 0.008 RESID 94 (L): 0.139 ----- ----- ----- ----- 0.215 RESID 96 (L): -2.706 ----- ----- ----- ----- -1.859 RESID 97 (R): 0.376 ----- ----- ----- ----- -0.604 RESID 98 (T): -0.633 ----- ----- ----- ----- 1.558 RESID 99 (R): -2.639 ----- ----- ----- ----- 0.115 RESID 100 (W): -1.931 ----- ----- ----- ----- 0.334 RESID 101 (G): -0.238 ----- ----- ----- ----- 0.355 RESID 102 (V): 0.151 ----- ----- ----- ----- -0.349 RESID 103 (G): 1.694 ----- ----- ----- ----- 0.992 RESID 104 (F): 0.623 ----- ----- ----- ----- -0.221 RESID 105 (G): 9.353 ----- ----- ----- ----- -0.103 RESID 109 (C): -4.778 ----- ----- ----- ----- -1.255 RESID 110 (C): 0.123 ----- ----- ----- ----- -0.691 RESID 111 (D): 6.746 ----- ----- ----- ----- 0.172 RESID 112 (Y): 1.210 ----- ----- ----- ----- -0.395 RESID 113 (Q): 0.453 ----- ----- ----- ----- -0.626 RESID 114 (H): -2.734 ----- ----- ----- ----- -0.894 RESID 115 (G): 2.003 ----- ----- ----- ----- 0.914 RESID 116 (Y): -4.769 ----- ----- ----- ----- -0.669 RESID 117 (S): 1.449 ----- ----- ----- ----- 1.230 RESID 118 (I): 6.959 ----- ----- ----- ----- -0.486 RESID 121 (M): 9.225 ----- ----- ----- ----- 0.375 RESID 122 (H): -4.583 ----- ----- ----- ----- -0.139 RESID 123 (R): -2.788 ----- ----- ----- ----- -0.438 RESID 124 (L): 0.363 ----- ----- ----- ----- -0.091 RESID 125 (T): 6.031 ----- ----- ----- ----- 1.795 RESID 126 (D): -0.026 ----- ----- ----- ----- 0.867 RESID 127 (A): 1.726 ----- ----- ----- ----- 0.634 RESID 128 (D): 1.619 ----- ----- ----- ----- -0.193 RESID 129 (K): 0.117 ----- ----- ----- ----- 0.348 RESID 130 (K): 3.998 ----- ----- ----- ----- 0.406 RESID 131 (W): 4.314 ----- ----- ----- ----- 1.531 RESID 132 (S): 0.155 ----- ----- ----- ----- 0.167 RESID 133 (V): -8.612 ----- ----- ----- ----- -0.485 RESID 134 (S): -5.212 ----- ----- ----- ----- -0.393 RESID 135 (A): 3.065 ----- ----- ----- ----- 0.299 RESID 136 (Q): -1.380 ----- ----- ----- ----- 1.321 RESID 137 (W): -7.823 ----- ----- ----- ----- -0.530 RESID 138 (G): 0.939 ----- ----- ----- ----- 0.588 RESID 139 (G): -7.139 ----- ----- ----- ----- 0.577 RESID 140 (T): -4.036 ----- ----- ----- ----- 0.215 RESID 141 (S): 4.632 ----- ----- ----- ----- 0.772 RESID 142 (G): -1.641 ----- ----- ----- ----- -0.718 RESID 143 (Q): 4.307 ----- ----- ----- ----- -0.223 RESID 145 (L): 4.540 ----- ----- ----- ----- 0.628 RESID 146 (V): 4.430 ----- ----- ----- ----- -0.659 RESID 147 (T): 3.525 ----- ----- ----- ----- 0.698 RESID 148 (G): 4.213 ----- ----- ----- ----- 1.230 RESID 149 (I): -2.596 ----- ----- ----- ----- 0.164 RESID 150 (V): 9.350 ----- ----- ----- ----- 0.741 RESID 151 (F): -2.228 ----- ----- ----- ----- 0.346 RESID 152 (E): -3.824 ----- ----- ----- ----- 0.569 RESID 158 (V): 5.593 ----- ----- ----- ----- -0.132 RESID 159 (G): 2.513 ----- ----- ----- ----- 0.669 RESID 160 (E): 0.157 ----- ----- ----- ----- -0.359 RESID 162 (V): 3.511 ----- ----- ----- ----- 0.187 DATA CS_STAT_INFO N RMS: 4.303 ppm Count: 123 Average Difference: -0.736 +/- 4.257 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 123 Average Difference: -0.157 +/- 0.684 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 18 (S): N 122.200 122.200 113.371 8.829 RESID 18 (S): H 8.786 8.786 7.485 1.301 RESID 19 (Y): N 115.700 115.700 118.987 -3.287 RESID 19 (Y): H 8.135 8.135 7.938 0.197 RESID 20 (D): N 126.400 126.400 120.325 6.075 RESID 20 (D): H 9.595 9.595 7.583 2.012 RESID 22 (T): N 113.200 113.200 118.325 -5.125 RESID 22 (T): H 8.875 8.875 8.445 0.430 RESID 23 (L): N 122.800 122.800 125.246 -2.446 RESID 23 (L): H 6.765 6.765 7.929 -1.164 RESID 26 (D): N 123.500 123.500 122.071 1.429 RESID 26 (D): H 9.395 9.395 7.989 1.406 RESID 27 (H): N 116.900 116.900 120.328 -3.428 RESID 27 (H): H 7.965 7.965 8.245 -0.280 RESID 28 (I): N 113.200 113.200 111.263 1.937 RESID 28 (I): H 8.115 8.115 7.064 1.051 RESID 29 (K): N 123.200 123.200 121.626 1.574 RESID 29 (K): H 8.610 8.610 8.583 0.027 RESID 30 (V): N 122.300 122.300 115.833 6.467 RESID 30 (V): H 8.130 8.130 7.716 0.414 RESID 31 (Y): N 124.000 124.000 118.764 5.236 RESID 31 (Y): H 8.520 8.520 7.672 0.848 RESID 32 (S): N 117.600 117.600 118.103 -0.503 RESID 32 (S): H 7.295 7.295 8.319 -1.024 RESID 33 (R): N 125.000 125.000 125.119 -0.119 RESID 33 (R): H 9.485 9.485 8.569 0.916 RESID 34 (T): N 119.400 119.400 115.783 3.617 RESID 34 (T): H 9.235 9.235 8.782 0.453 RESID 35 (L): N 126.200 126.200 128.407 -2.207 RESID 35 (L): H 9.510 9.510 8.018 1.492 RESID 36 (F): N 124.000 124.000 126.774 -2.774 RESID 36 (F): H 8.820 8.820 9.475 -0.655 RESID 37 (I): N 127.200 127.200 122.320 4.880 RESID 37 (I): H 8.260 8.260 8.085 0.175 RESID 38 (G): N 112.400 112.400 109.449 2.951 RESID 38 (G): H 8.670 8.670 8.958 -0.288 RESID 39 (G): N 108.300 108.300 108.110 0.190 RESID 39 (G): H 8.360 8.360 8.662 -0.302 RESID 40 (V): N 121.200 121.200 116.185 5.015 RESID 40 (V): H 7.380 7.380 7.603 -0.223 RESID 42 (L): N 120.800 120.800 116.454 4.346 RESID 42 (L): H 8.225 8.225 7.475 0.750 RESID 43 (N): N 112.300 112.300 119.817 -7.517 RESID 43 (N): H 7.980 7.980 8.708 -0.728 RESID 44 (M): N 122.000 122.000 118.823 3.177 RESID 44 (M): H 7.470 7.470 7.672 -0.202 RESID 45 (K): N 124.100 124.100 121.513 2.587 RESID 45 (K): H 8.945 8.945 7.989 0.956 RESID 46 (E): N 122.400 122.400 126.250 -3.850 RESID 46 (E): H 9.985 9.985 8.737 1.248 RESID 47 (W): N 115.200 115.200 117.886 -2.686 RESID 47 (W): H 7.840 7.840 8.043 -0.203 RESID 48 (D): N 118.900 118.900 119.889 -0.989 RESID 48 (D): H 6.700 6.700 8.118 -1.418 RESID 49 (L): N 120.300 120.300 119.720 0.580 RESID 49 (L): H 7.555 7.555 7.538 0.017 RESID 50 (A): N 118.800 118.800 121.363 -2.563 RESID 50 (A): H 7.705 7.705 7.571 0.134 RESID 51 (N): N 115.900 115.900 115.816 0.084 RESID 51 (N): H 7.805 7.805 7.816 -0.011 RESID 52 (V): N 116.000 116.000 111.304 4.696 RESID 52 (V): H 7.855 7.855 7.333 0.522 RESID 53 (L): N 116.700 116.700 119.428 -2.728 RESID 53 (L): H 6.925 6.925 7.436 -0.511 RESID 54 (K): N 122.400 122.400 121.417 0.983 RESID 54 (K): H 7.120 7.120 7.473 -0.353 RESID 56 (F): N 113.000 113.000 111.406 1.594 RESID 56 (F): H 8.285 8.285 7.881 0.404 RESID 57 (A): N 119.300 119.300 120.876 -1.576 RESID 57 (A): H 8.155 8.155 7.078 1.077 RESID 58 (E): N 119.300 119.300 118.876 0.424 RESID 58 (E): H 8.130 8.130 9.104 -0.974 RESID 59 (V): N 124.200 124.200 120.965 3.235 RESID 59 (V): H 7.800 7.800 7.740 0.060 RESID 60 (Q): N 130.300 130.300 125.992 4.308 RESID 60 (Q): H 8.720 8.720 8.419 0.301 RESID 61 (S): N 111.000 111.000 115.602 -4.602 RESID 61 (S): H 7.560 7.560 7.682 -0.122 RESID 62 (V): N 121.900 121.900 124.765 -2.865 RESID 62 (V): H 8.310 8.310 8.429 -0.119 RESID 63 (I): N 127.700 127.700 122.619 5.081 RESID 63 (I): H 8.735 8.735 8.800 -0.065 RESID 64 (L): N 130.400 130.400 124.820 5.580 RESID 64 (L): H 9.160 9.160 8.451 0.709 RESID 69 (K): N 116.400 116.400 113.455 2.945 RESID 69 (K): H 7.665 7.665 8.146 -0.481 RESID 70 (H): N 113.800 113.800 118.096 -4.296 RESID 70 (H): H 7.510 7.510 7.515 -0.005 RESID 71 (A): N 120.500 120.500 127.790 -7.290 RESID 71 (A): H 8.745 8.745 7.816 0.929 RESID 72 (F): N 118.100 118.100 123.174 -5.074 RESID 72 (F): H 8.685 8.685 8.763 -0.078 RESID 73 (V): N 125.900 125.900 120.440 5.460 RESID 73 (V): H 9.425 9.425 9.164 0.261 RESID 74 (K): N 129.700 129.700 121.968 7.732 RESID 74 (K): H 8.725 8.725 7.975 0.750 RESID 75 (V): N 118.800 118.800 121.539 -2.739 RESID 75 (V): H 8.385 8.385 8.384 0.001 RESID 76 (Y): N 114.800 114.800 121.025 -6.225 RESID 76 (Y): H 6.995 6.995 8.588 -1.593 RESID 77 (S): N 107.200 107.200 113.581 -6.381 RESID 77 (S): H 7.150 7.150 7.553 -0.403 RESID 78 (R): N 124.900 124.900 127.997 -3.097 RESID 78 (R): H 9.225 9.225 9.125 0.100 RESID 79 (H): N 119.900 119.900 119.062 0.838 RESID 79 (H): H 9.105 9.105 7.728 1.377 RESID 80 (E): N 118.200 118.200 119.854 -1.654 RESID 80 (E): H 7.690 7.690 7.616 0.074 RESID 81 (A): N 123.500 123.500 122.662 0.838 RESID 81 (A): H 7.695 7.695 7.357 0.338 RESID 82 (E): N 116.400 116.400 116.800 -0.400 RESID 82 (E): H 8.450 8.450 7.669 0.781 RESID 83 (N): N 118.500 118.500 116.470 2.030 RESID 83 (N): H 7.835 7.835 7.439 0.396 RESID 84 (V): N 118.300 118.300 119.936 -1.636 RESID 84 (V): H 7.785 7.785 7.356 0.429 RESID 85 (L): N 119.400 119.400 120.185 -0.785 RESID 85 (L): H 7.590 7.590 7.473 0.117 RESID 86 (Q): N 113.600 113.600 116.525 -2.925 RESID 86 (Q): H 7.985 7.985 7.491 0.494 RESID 87 (N): N 112.000 112.000 118.839 -6.839 RESID 87 (N): H 7.545 7.545 7.396 0.149 RESID 88 (F): N 121.900 121.900 117.144 4.756 RESID 88 (F): H 8.265 8.265 7.487 0.778 RESID 89 (N): N 126.900 126.900 116.459 10.441 RESID 89 (N): H 8.515 8.515 7.673 0.842 RESID 90 (K): N 119.900 119.900 117.688 2.212 RESID 90 (K): H 7.655 7.655 7.408 0.247 RESID 91 (D): N 115.600 115.600 120.311 -4.711 RESID 91 (D): H 8.050 8.050 7.971 0.079 RESID 92 (G): N 108.400 108.400 106.409 1.991 RESID 92 (G): H 7.425 7.425 8.630 -1.205 RESID 93 (A): N 122.000 122.000 120.884 1.116 RESID 93 (A): H 7.545 7.545 7.702 -0.157 RESID 94 (L): N 115.600 115.600 119.640 -4.040 RESID 94 (L): H 8.455 8.455 8.421 0.034 RESID 96 (L): N 115.700 115.700 118.239 -2.539 RESID 96 (L): H 5.775 5.775 7.209 -1.434 RESID 97 (R): N 123.300 123.300 123.008 0.292 RESID 97 (R): H 8.290 8.290 8.171 0.119 RESID 98 (T): N 120.000 120.000 120.631 -0.631 RESID 98 (T): H 8.280 8.280 8.433 -0.153 RESID 99 (R): N 122.300 122.300 125.248 -2.948 RESID 99 (R): H 9.005 9.005 9.211 -0.206 RESID 100 (W): N 120.100 120.100 123.154 -3.054 RESID 100 (W): H 8.325 8.325 8.285 0.040 RESID 101 (G): N 107.300 107.300 107.107 0.193 RESID 101 (G): H 8.940 8.940 8.789 0.151 RESID 102 (V): N 119.800 119.800 119.154 0.646 RESID 102 (V): H 8.130 8.130 8.486 -0.356 RESID 103 (G): N 117.200 117.200 115.414 1.786 RESID 103 (G): H 9.440 9.440 8.708 0.732 RESID 104 (F): N 120.600 120.600 119.492 1.108 RESID 104 (F): H 7.280 7.280 7.796 -0.516 RESID 105 (G): N 117.100 117.100 109.618 7.482 RESID 105 (G): H 8.565 8.565 8.628 -0.063 RESID 109 (C): N 115.300 115.300 122.929 -7.629 RESID 109 (C): H 6.915 6.915 9.312 -2.397 RESID 110 (C): N 119.000 119.000 119.997 -0.997 RESID 110 (C): H 7.130 7.130 8.048 -0.918 RESID 111 (D): N 128.800 128.800 122.592 6.208 RESID 111 (D): H 8.245 8.245 7.902 0.343 RESID 112 (Y): N 124.400 124.400 118.436 5.964 RESID 112 (Y): H 8.425 8.425 8.404 0.021 RESID 113 (Q): N 117.900 117.900 118.054 -0.154 RESID 113 (Q): H 8.065 8.065 8.001 0.064 RESID 114 (H): N 114.200 114.200 111.318 2.882 RESID 114 (H): H 6.925 6.925 7.118 -0.193 RESID 115 (G): N 109.200 109.200 109.660 -0.460 RESID 115 (G): H 8.430 8.430 8.210 0.220 RESID 116 (Y): N 115.800 115.800 120.839 -5.039 RESID 116 (Y): H 6.695 6.695 7.722 -1.027 RESID 117 (S): N 116.200 116.200 114.968 1.232 RESID 117 (S): H 8.745 8.745 7.529 1.216 RESID 118 (I): N 126.500 126.500 123.447 3.053 RESID 118 (I): H 7.560 7.560 8.509 -0.949 RESID 121 (M): N 124.000 124.000 117.753 6.247 RESID 121 (M): H 8.885 8.885 8.314 0.571 RESID 122 (H): N 113.700 113.700 119.597 -5.897 RESID 122 (H): H 7.855 7.855 8.082 -0.227 RESID 123 (R): N 117.500 117.500 120.724 -3.224 RESID 123 (R): H 7.320 7.320 7.917 -0.597 RESID 124 (L): N 119.300 119.300 119.104 0.196 RESID 124 (L): H 7.120 7.120 7.558 -0.438 RESID 125 (T): N 116.000 116.000 113.212 2.788 RESID 125 (T): H 9.485 9.485 7.855 1.630 RESID 126 (D): N 121.700 121.700 121.924 -0.224 RESID 126 (D): H 8.750 8.750 7.603 1.147 RESID 127 (A): N 123.300 123.300 119.771 3.529 RESID 127 (A): H 8.105 8.105 7.473 0.632 RESID 128 (D): N 118.700 118.700 116.691 2.009 RESID 128 (D): H 7.675 7.675 7.804 -0.129 RESID 129 (K): N 120.100 120.100 119.977 0.123 RESID 129 (K): H 7.985 7.985 7.504 0.481 RESID 130 (K): N 121.500 121.500 118.771 2.729 RESID 130 (K): H 7.705 7.705 7.262 0.443 RESID 131 (W): N 122.200 122.200 119.488 2.712 RESID 131 (W): H 8.905 8.905 7.309 1.596 RESID 132 (S): N 111.800 111.800 112.407 -0.607 RESID 132 (S): H 7.880 7.880 7.790 0.090 RESID 133 (V): N 110.900 110.900 119.331 -8.431 RESID 133 (V): H 6.685 6.685 7.252 -0.567 RESID 134 (S): N 112.900 112.900 116.366 -3.466 RESID 134 (S): H 7.495 7.495 7.535 -0.040 RESID 135 (A): N 125.800 125.800 123.031 2.769 RESID 135 (A): H 7.735 7.735 7.068 0.667 RESID 136 (Q): N 118.500 118.500 120.409 -1.909 RESID 136 (Q): H 8.825 8.825 8.802 0.023 RESID 137 (W): N 120.200 120.200 117.818 2.382 RESID 137 (W): H 8.385 8.385 7.325 1.060 RESID 138 (G): N 107.300 107.300 107.852 -0.552 RESID 138 (G): H 8.400 8.400 7.323 1.077 RESID 139 (G): N 101.600 101.600 107.610 -6.010 RESID 139 (G): H 8.400 8.400 8.303 0.097 RESID 140 (T): N 107.900 107.900 111.835 -3.935 RESID 140 (T): H 8.495 8.495 8.332 0.163 RESID 141 (S): N 120.200 120.200 114.915 5.285 RESID 141 (S): H 9.350 9.350 7.934 1.416 RESID 142 (G): N 105.800 105.800 109.479 -3.679 RESID 142 (G): H 7.880 7.880 8.341 -0.461 RESID 143 (Q): N 123.100 123.100 117.940 5.160 RESID 143 (Q): H 7.350 7.350 8.011 -0.661 RESID 145 (L): N 118.500 118.500 115.849 2.651 RESID 145 (L): H 8.130 8.130 7.767 0.363 RESID 146 (V): N 116.600 116.600 113.735 2.865 RESID 146 (V): H 6.550 6.550 7.480 -0.930 RESID 147 (T): N 117.400 117.400 113.829 3.571 RESID 147 (T): H 8.355 8.355 7.401 0.954 RESID 148 (G): N 113.700 113.700 109.088 4.612 RESID 148 (G): H 8.970 8.970 7.735 1.235 RESID 149 (I): N 121.700 121.700 119.820 1.880 RESID 149 (I): H 7.865 7.865 7.408 0.457 RESID 150 (V): N 125.800 125.800 109.686 16.114 RESID 150 (V): H 8.120 8.120 7.800 0.320 RESID 151 (F): N 118.300 118.300 118.173 0.127 RESID 151 (F): H 7.965 7.965 7.660 0.305 RESID 152 (E): N 118.100 118.100 119.848 -1.748 RESID 152 (E): H 9.530 9.530 8.872 0.658 RESID 158 (V): N 126.000 126.000 125.049 0.951 RESID 158 (V): H 8.200 8.200 8.304 -0.104 RESID 159 (G): N 113.000 113.000 111.412 1.588 RESID 159 (G): H 8.440 8.440 8.514 -0.074 RESID 160 (E): N 120.700 120.700 119.824 0.876 RESID 160 (E): H 8.270 8.270 8.484 -0.214 RESID 162 (V): N 120.000 120.000 120.189 -0.189 RESID 162 (V): H 7.960 7.960 8.166 -0.206 N HA C CA CB H RESID 19 (Y): -3.287 ----- ----- ----- ----- 0.197 RESID 20 (D): 6.075 ----- ----- ----- ----- 2.012 RESID 22 (T): -5.125 ----- ----- ----- ----- 0.430 RESID 23 (L): -2.446 ----- ----- ----- ----- -1.164 RESID 26 (D): 1.429 ----- ----- ----- ----- 1.406 RESID 27 (H): -3.428 ----- ----- ----- ----- -0.280 RESID 28 (I): 1.937 ----- ----- ----- ----- 1.051 RESID 29 (K): 1.574 ----- ----- ----- ----- 0.027 RESID 30 (V): 6.467 ----- ----- ----- ----- 0.414 RESID 31 (Y): 5.236 ----- ----- ----- ----- 0.848 RESID 32 (S): -0.503 ----- ----- ----- ----- -1.024 RESID 33 (R): -0.119 ----- ----- ----- ----- 0.916 RESID 34 (T): 3.617 ----- ----- ----- ----- 0.453 RESID 35 (L): -2.207 ----- ----- ----- ----- 1.492 RESID 36 (F): -2.774 ----- ----- ----- ----- -0.655 RESID 37 (I): 4.880 ----- ----- ----- ----- 0.175 RESID 38 (G): 2.951 ----- ----- ----- ----- -0.288 RESID 39 (G): 0.190 ----- ----- ----- ----- -0.302 RESID 40 (V): 5.015 ----- ----- ----- ----- -0.223 RESID 42 (L): 4.346 ----- ----- ----- ----- 0.750 RESID 43 (N): -7.517 ----- ----- ----- ----- -0.728 RESID 44 (M): 3.177 ----- ----- ----- ----- -0.202 RESID 45 (K): 2.587 ----- ----- ----- ----- 0.956 RESID 46 (E): -3.850 ----- ----- ----- ----- 1.248 RESID 47 (W): -2.686 ----- ----- ----- ----- -0.203 RESID 48 (D): -0.989 ----- ----- ----- ----- -1.418 RESID 49 (L): 0.580 ----- ----- ----- ----- 0.017 RESID 50 (A): -2.563 ----- ----- ----- ----- 0.134 RESID 51 (N): 0.084 ----- ----- ----- ----- -0.011 RESID 52 (V): 4.696 ----- ----- ----- ----- 0.522 RESID 53 (L): -2.728 ----- ----- ----- ----- -0.511 RESID 54 (K): 0.983 ----- ----- ----- ----- -0.353 RESID 56 (F): 1.594 ----- ----- ----- ----- 0.404 RESID 57 (A): -1.576 ----- ----- ----- ----- 1.077 RESID 58 (E): 0.424 ----- ----- ----- ----- -0.974 RESID 59 (V): 3.235 ----- ----- ----- ----- 0.060 RESID 60 (Q): 4.308 ----- ----- ----- ----- 0.301 RESID 61 (S): -4.602 ----- ----- ----- ----- -0.122 RESID 62 (V): -2.865 ----- ----- ----- ----- -0.119 RESID 63 (I): 5.081 ----- ----- ----- ----- -0.065 RESID 64 (L): 5.580 ----- ----- ----- ----- 0.709 RESID 69 (K): 2.945 ----- ----- ----- ----- -0.481 RESID 70 (H): -4.296 ----- ----- ----- ----- -0.005 RESID 71 (A): -7.290 ----- ----- ----- ----- 0.929 RESID 72 (F): -5.074 ----- ----- ----- ----- -0.078 RESID 73 (V): 5.460 ----- ----- ----- ----- 0.261 RESID 74 (K): 7.732 ----- ----- ----- ----- 0.750 RESID 75 (V): -2.739 ----- ----- ----- ----- 0.001 RESID 76 (Y): -6.225 ----- ----- ----- ----- -1.593 RESID 77 (S): -6.381 ----- ----- ----- ----- -0.403 RESID 78 (R): -3.097 ----- ----- ----- ----- 0.100 RESID 79 (H): 0.838 ----- ----- ----- ----- 1.377 RESID 80 (E): -1.654 ----- ----- ----- ----- 0.074 RESID 81 (A): 0.838 ----- ----- ----- ----- 0.338 RESID 82 (E): -0.400 ----- ----- ----- ----- 0.781 RESID 83 (N): 2.030 ----- ----- ----- ----- 0.396 RESID 84 (V): -1.636 ----- ----- ----- ----- 0.429 RESID 85 (L): -0.785 ----- ----- ----- ----- 0.117 RESID 86 (Q): -2.925 ----- ----- ----- ----- 0.494 RESID 87 (N): -6.839 ----- ----- ----- ----- 0.149 RESID 88 (F): 4.756 ----- ----- ----- ----- 0.778 RESID 89 (N): 10.441 ----- ----- ----- ----- 0.842 RESID 90 (K): 2.212 ----- ----- ----- ----- 0.247 RESID 91 (D): -4.711 ----- ----- ----- ----- 0.079 RESID 92 (G): 1.991 ----- ----- ----- ----- -1.205 RESID 93 (A): 1.116 ----- ----- ----- ----- -0.157 RESID 94 (L): -4.040 ----- ----- ----- ----- 0.034 RESID 96 (L): -2.539 ----- ----- ----- ----- -1.434 RESID 97 (R): 0.292 ----- ----- ----- ----- 0.119 RESID 98 (T): -0.631 ----- ----- ----- ----- -0.153 RESID 99 (R): -2.948 ----- ----- ----- ----- -0.206 RESID 100 (W): -3.054 ----- ----- ----- ----- 0.040 RESID 101 (G): 0.193 ----- ----- ----- ----- 0.151 RESID 102 (V): 0.646 ----- ----- ----- ----- -0.356 RESID 103 (G): 1.786 ----- ----- ----- ----- 0.732 RESID 104 (F): 1.108 ----- ----- ----- ----- -0.516 RESID 105 (G): 7.482 ----- ----- ----- ----- -0.063 RESID 109 (C): -7.629 ----- ----- ----- ----- -2.397 RESID 110 (C): -0.997 ----- ----- ----- ----- -0.918 RESID 111 (D): 6.208 ----- ----- ----- ----- 0.343 RESID 112 (Y): 5.964 ----- ----- ----- ----- 0.021 RESID 113 (Q): -0.154 ----- ----- ----- ----- 0.064 RESID 114 (H): 2.882 ----- ----- ----- ----- -0.193 RESID 115 (G): -0.460 ----- ----- ----- ----- 0.220 RESID 116 (Y): -5.039 ----- ----- ----- ----- -1.027 RESID 117 (S): 1.232 ----- ----- ----- ----- 1.216 RESID 118 (I): 3.053 ----- ----- ----- ----- -0.949 RESID 121 (M): 6.247 ----- ----- ----- ----- 0.571 RESID 122 (H): -5.897 ----- ----- ----- ----- -0.227 RESID 123 (R): -3.224 ----- ----- ----- ----- -0.597 RESID 124 (L): 0.196 ----- ----- ----- ----- -0.438 RESID 125 (T): 2.788 ----- ----- ----- ----- 1.630 RESID 126 (D): -0.224 ----- ----- ----- ----- 1.147 RESID 127 (A): 3.529 ----- ----- ----- ----- 0.632 RESID 128 (D): 2.009 ----- ----- ----- ----- -0.129 RESID 129 (K): 0.123 ----- ----- ----- ----- 0.481 RESID 130 (K): 2.729 ----- ----- ----- ----- 0.443 RESID 131 (W): 2.712 ----- ----- ----- ----- 1.596 RESID 132 (S): -0.607 ----- ----- ----- ----- 0.090 RESID 133 (V): -8.431 ----- ----- ----- ----- -0.567 RESID 134 (S): -3.466 ----- ----- ----- ----- -0.040 RESID 135 (A): 2.769 ----- ----- ----- ----- 0.667 RESID 136 (Q): -1.909 ----- ----- ----- ----- 0.023 RESID 137 (W): 2.382 ----- ----- ----- ----- 1.060 RESID 138 (G): -0.552 ----- ----- ----- ----- 1.077 RESID 139 (G): -6.010 ----- ----- ----- ----- 0.097 RESID 140 (T): -3.935 ----- ----- ----- ----- 0.163 RESID 141 (S): 5.285 ----- ----- ----- ----- 1.416 RESID 142 (G): -3.679 ----- ----- ----- ----- -0.461 RESID 143 (Q): 5.160 ----- ----- ----- ----- -0.661 RESID 145 (L): 2.651 ----- ----- ----- ----- 0.363 RESID 146 (V): 2.865 ----- ----- ----- ----- -0.930 RESID 147 (T): 3.571 ----- ----- ----- ----- 0.954 RESID 148 (G): 4.612 ----- ----- ----- ----- 1.235 RESID 149 (I): 1.880 ----- ----- ----- ----- 0.457 RESID 150 (V): 16.114 ----- ----- ----- ----- 0.320 RESID 151 (F): 0.127 ----- ----- ----- ----- 0.305 RESID 152 (E): -1.748 ----- ----- ----- ----- 0.658 RESID 158 (V): 0.951 ----- ----- ----- ----- -0.104 RESID 159 (G): 1.588 ----- ----- ----- ----- -0.074 RESID 160 (E): 0.876 ----- ----- ----- ----- -0.214 RESID 162 (V): -0.189 ----- ----- ----- ----- -0.206 DATA CS_STAT_INFO N RMS: 4.103 ppm Count: 123 Average Difference: -0.460 +/- 4.094 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 123 Average Difference: -0.146 +/- 0.731 ppm