For BMRB entry 19789: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 121.618 1.310 RESID 3 (D): HA 4.466 4.466 4.400 0.066 RESID 3 (D): H 8.538 8.538 8.562 -0.024 RESID 4 (I): N 119.305 119.305 119.841 -0.536 RESID 4 (I): HA 3.911 3.911 3.857 0.054 RESID 4 (I): CA 63.825 63.825 63.135 0.690 RESID 4 (I): CB 37.641 37.641 38.089 -0.448 RESID 4 (I): H 8.236 8.236 8.276 -0.040 RESID 5 (Y): N 120.903 120.903 116.957 3.946 RESID 5 (Y): H 7.618 7.618 6.895 0.723 RESID 6 (K): N 120.946 120.946 121.253 -0.307 RESID 6 (K): H 7.894 7.894 7.758 0.136 RESID 7 (A): N 120.284 120.284 120.656 -0.372 RESID 7 (A): CB 18.003 18.003 18.356 -0.353 RESID 7 (A): H 7.934 7.934 7.372 0.562 RESID 8 (A): N 119.988 119.988 121.612 -1.624 RESID 8 (A): CB 18.400 18.400 18.310 0.090 RESID 8 (A): H 7.501 7.501 7.558 -0.057 RESID 9 (V): N 119.175 119.175 119.429 -0.254 RESID 9 (V): HA 3.560 3.560 3.812 -0.252 RESID 9 (V): CA 66.376 66.376 65.525 0.851 RESID 9 (V): CB 31.756 31.756 31.462 0.294 RESID 9 (V): H 8.077 8.077 7.986 0.091 RESID 10 (E): N 118.387 118.387 117.504 0.883 RESID 10 (E): HA 4.117 4.117 4.097 0.020 RESID 10 (E): H 7.802 7.802 7.711 0.091 RESID 11 (Q): N 114.922 114.922 117.744 -2.822 RESID 11 (Q): H 7.377 7.377 7.573 -0.196 RESID 12 (L): N 120.676 120.676 120.886 -0.210 RESID 12 (L): HA 4.519 4.519 4.531 -0.012 RESID 12 (L): CA 55.203 55.203 53.872 1.331 RESID 12 (L): CB 43.094 43.094 44.829 -1.735 RESID 12 (L): H 7.388 7.388 7.342 0.046 RESID 13 (T): N 113.723 113.723 113.860 -0.137 RESID 13 (T): HA 4.438 4.438 4.616 -0.178 RESID 13 (T): CA 60.944 60.944 60.167 0.777 RESID 13 (T): H 8.875 8.875 8.161 0.714 RESID 14 (E): N 121.739 121.739 121.714 0.025 RESID 14 (E): H 9.003 9.003 8.993 0.010 RESID 15 (E): N 117.808 117.808 119.059 -1.251 RESID 15 (E): HA 4.078 4.078 4.047 0.031 RESID 15 (E): H 8.538 8.538 7.693 0.845 RESID 16 (Q): N 119.080 119.080 117.815 1.265 RESID 16 (Q): HA 3.907 3.907 3.952 -0.045 RESID 16 (Q): CA 59.022 59.022 57.689 1.333 RESID 16 (Q): H 7.875 7.875 7.902 -0.027 RESID 17 (K): N 118.934 118.934 120.716 -1.782 RESID 17 (K): H 8.650 8.650 7.790 0.860 RESID 18 (N): HA 4.557 4.557 4.351 0.206 RESID 18 (N): CA 56.041 56.041 55.867 0.174 RESID 18 (N): CB 37.848 37.848 38.061 -0.213 RESID 19 (E): N 123.449 123.449 119.232 4.217 RESID 19 (E): HA 4.182 4.182 4.115 0.067 RESID 19 (E): CA 60.157 60.157 58.873 1.284 RESID 19 (E): CB 29.385 29.385 29.833 -0.448 RESID 19 (E): H 8.131 8.131 8.083 0.048 RESID 20 (F): N 117.873 117.873 119.281 -1.408 RESID 20 (F): H 8.645 8.645 7.789 0.856 RESID 21 (K): N 122.555 122.555 118.977 3.578 RESID 21 (K): H 8.781 8.781 8.538 0.243 RESID 22 (A): N 121.657 121.657 121.428 0.229 RESID 22 (A): CB 17.683 17.683 17.961 -0.278 RESID 22 (A): H 7.844 7.844 7.496 0.348 RESID 23 (A): N 119.044 119.044 122.035 -2.991 RESID 23 (A): CB 18.439 18.439 18.349 0.090 RESID 23 (A): H 8.141 8.141 7.825 0.316 RESID 24 (F): N 121.051 121.051 116.728 4.323 RESID 24 (F): H 8.942 8.942 8.529 0.413 RESID 25 (D): N 116.425 116.425 117.731 -1.306 RESID 25 (D): H 8.546 8.546 7.439 1.107 RESID 26 (I): N 119.584 119.584 120.226 -0.642 RESID 26 (I): HA 3.733 3.733 3.776 -0.043 RESID 26 (I): CB 37.861 37.861 38.062 -0.201 RESID 26 (I): H 7.314 7.314 7.532 -0.218 RESID 27 (F): N 120.837 120.837 118.671 2.166 RESID 27 (F): H 8.103 8.103 8.589 -0.486 RESID 28 (V): N 107.855 107.855 116.890 -9.035 RESID 28 (V): HA 3.999 3.999 4.705 -0.706 RESID 28 (V): CA 61.754 61.754 60.551 1.203 RESID 28 (V): CB 31.509 31.509 32.970 -1.461 RESID 28 (V): H 7.555 7.555 7.859 -0.304 RESID 29 (L): N 125.187 125.187 125.024 0.163 RESID 29 (L): CB 41.403 41.403 40.562 0.841 RESID 29 (L): H 7.229 7.229 7.453 -0.224 RESID 30 (G): N 111.816 111.816 112.743 -0.927 RESID 30 (G): H 8.799 8.799 8.043 0.756 RESID 31 (A): N 124.151 124.151 121.939 2.212 RESID 31 (A): CB 19.773 19.773 19.957 -0.184 RESID 31 (A): H 7.946 7.946 7.699 0.247 RESID 32 (E): N 124.621 124.621 120.318 4.303 RESID 32 (E): HA 4.085 4.085 4.238 -0.153 RESID 32 (E): H 9.102 9.102 8.608 0.494 RESID 33 (D): N 115.935 115.935 117.857 -1.922 RESID 33 (D): HA 4.734 4.734 4.713 0.021 RESID 33 (D): H 8.199 8.199 8.387 -0.188 RESID 34 (G): N 105.713 105.713 109.002 -3.289 RESID 34 (G): H 7.653 7.653 8.338 -0.685 RESID 35 (C): N 113.447 113.447 117.022 -3.575 RESID 35 (C): H 7.621 7.621 7.681 -0.060 RESID 36 (I): N 119.384 119.384 116.499 2.885 RESID 36 (I): HA 3.866 3.866 4.387 -0.521 RESID 36 (I): CB 39.464 39.464 41.105 -1.641 RESID 36 (I): H 8.793 8.793 7.940 0.853 RESID 37 (S): N 125.951 125.951 120.254 5.697 RESID 37 (S): H 9.421 9.421 8.787 0.634 RESID 38 (T): N 112.286 112.286 114.623 -2.337 RESID 38 (T): HA 3.726 3.726 3.775 -0.049 RESID 38 (T): CA 66.708 66.708 65.306 1.402 RESID 38 (T): H 8.816 8.816 8.064 0.752 RESID 39 (K): N 122.672 122.672 122.236 0.436 RESID 39 (K): H 8.016 8.016 8.564 -0.548 RESID 40 (E): N 119.098 119.098 116.661 2.437 RESID 40 (E): HA 4.184 4.184 4.284 -0.100 RESID 40 (E): H 7.705 7.705 8.487 -0.782 RESID 41 (L): N 119.205 119.205 121.039 -1.834 RESID 41 (L): HA 4.110 4.110 4.054 0.056 RESID 41 (L): CA 57.688 57.688 58.459 -0.771 RESID 41 (L): CB 42.510 42.510 41.672 0.838 RESID 41 (L): H 8.356 8.356 8.011 0.345 RESID 42 (G): N 105.741 105.741 106.283 -0.542 RESID 42 (G): H 8.422 8.422 8.461 -0.039 RESID 43 (K): N 120.666 120.666 121.454 -0.788 RESID 43 (K): H 7.265 7.265 7.461 -0.196 RESID 44 (V): N 119.328 119.328 116.330 2.998 RESID 44 (V): HA 3.456 3.456 3.989 -0.533 RESID 44 (V): CA 66.387 66.387 65.339 1.048 RESID 44 (V): CB 31.636 31.636 31.317 0.319 RESID 44 (V): H 7.488 7.488 8.409 -0.921 RESID 45 (M): N 116.122 116.122 120.363 -4.241 RESID 45 (M): HA 4.171 4.171 4.022 0.149 RESID 45 (M): H 8.357 8.357 7.523 0.834 RESID 46 (R): N 118.799 118.799 119.092 -0.293 RESID 46 (R): H 8.115 8.115 7.682 0.433 RESID 47 (M): N 122.183 122.183 116.135 6.048 RESID 47 (M): HA 4.233 4.233 4.275 -0.042 RESID 47 (M): H 7.866 7.866 7.824 0.042 RESID 48 (L): N 117.213 117.213 119.190 -1.977 RESID 48 (L): HA 4.357 4.357 4.246 0.111 RESID 48 (L): CA 54.678 54.678 55.777 -1.099 RESID 48 (L): CB 41.627 41.627 42.845 -1.218 RESID 48 (L): H 7.499 7.499 7.707 -0.208 RESID 49 (G): N 107.154 107.154 105.511 1.643 RESID 49 (G): H 7.841 7.841 7.784 0.057 RESID 50 (Q): N 118.411 118.411 119.331 -0.920 RESID 50 (Q): H 8.014 8.014 7.898 0.116 RESID 51 (N): N 116.615 116.615 117.232 -0.617 RESID 51 (N): H 8.716 8.716 8.663 0.053 RESID 53 (T): N 113.821 113.821 113.723 0.098 RESID 53 (T): H 8.801 8.801 8.388 0.413 RESID 55 (E): N 117.313 117.313 118.081 -0.768 RESID 55 (E): HA 4.022 4.022 4.228 -0.206 RESID 55 (E): H 8.751 8.751 8.368 0.383 RESID 56 (E): N 121.618 121.618 120.677 0.941 RESID 56 (E): HA 3.998 3.998 4.420 -0.422 RESID 56 (E): H 7.803 7.803 7.628 0.175 RESID 57 (L): N 119.131 119.131 121.252 -2.121 RESID 57 (L): HA 4.048 4.048 3.781 0.267 RESID 57 (L): CA 57.847 57.847 58.321 -0.474 RESID 57 (L): CB 42.643 42.643 41.733 0.909 RESID 57 (L): H 8.179 8.179 8.560 -0.381 RESID 58 (Q): N 117.777 117.777 118.246 -0.469 RESID 58 (Q): H 7.945 7.945 8.138 -0.193 RESID 59 (E): N 119.087 119.087 120.021 -0.934 RESID 59 (E): HA 4.047 4.047 3.947 0.100 RESID 59 (E): H 7.887 7.887 8.822 -0.935 RESID 60 (M): N 117.618 117.618 114.496 3.122 RESID 60 (M): HA 3.921 3.921 4.213 -0.292 RESID 60 (M): H 7.702 7.702 8.050 -0.348 RESID 61 (I): N 118.070 118.070 117.307 0.763 RESID 61 (I): HA 3.347 3.347 3.869 -0.522 RESID 61 (I): CA 64.857 64.857 62.496 2.361 RESID 61 (I): CB 37.414 37.414 39.807 -2.393 RESID 61 (I): H 7.358 7.358 7.534 -0.176 RESID 62 (D): N 119.384 119.384 121.356 -1.972 RESID 62 (D): H 8.683 8.683 8.753 -0.070 RESID 63 (E): N 115.866 115.866 118.795 -2.929 RESID 63 (E): HA 4.030 4.030 4.137 -0.107 RESID 63 (E): H 7.612 7.612 7.895 -0.283 RESID 64 (V): N 107.501 107.501 117.641 -10.140 RESID 64 (V): HA 4.545 4.545 4.203 0.342 RESID 64 (V): CA 61.051 61.051 61.219 -0.168 RESID 64 (V): CB 32.382 32.382 32.779 -0.397 RESID 64 (V): H 7.239 7.239 7.229 0.010 RESID 65 (D): N 121.745 121.745 122.909 -1.164 RESID 65 (D): H 7.584 7.584 7.635 -0.051 RESID 66 (E): N 128.227 128.227 122.787 5.440 RESID 66 (E): HA 4.186 4.186 4.349 -0.163 RESID 66 (E): H 8.633 8.633 8.432 0.201 RESID 67 (D): N 114.509 114.509 117.724 -3.215 RESID 67 (D): H 7.967 7.967 8.439 -0.472 RESID 68 (G): N 108.897 108.897 109.268 -0.371 RESID 68 (G): H 7.765 7.765 8.903 -1.138 RESID 69 (S): N 116.480 116.480 116.377 0.103 RESID 69 (S): H 8.452 8.452 9.074 -0.622 RESID 70 (G): N 116.525 116.525 109.243 7.282 RESID 70 (G): H 10.847 10.847 8.292 2.555 RESID 71 (T): N 107.688 107.688 115.297 -7.609 RESID 71 (T): HA 4.914 4.914 4.667 0.247 RESID 71 (T): CA 58.346 58.346 60.684 -2.338 RESID 71 (T): CB 73.760 73.760 71.551 2.209 RESID 71 (T): H 7.664 7.664 7.504 0.160 RESID 72 (V): N 126.813 126.813 122.552 4.261 RESID 72 (V): HA 5.085 5.085 4.514 0.571 RESID 72 (V): CB 33.580 33.580 33.733 -0.153 RESID 72 (V): H 9.792 9.792 7.797 1.995 RESID 73 (D): N 128.665 128.665 120.670 7.995 RESID 73 (D): H 8.746 8.746 8.062 0.684 RESID 74 (F): N 118.267 118.267 117.885 0.382 RESID 74 (F): H 8.577 8.577 9.095 -0.518 RESID 75 (D): N 117.261 117.261 118.791 -1.530 RESID 75 (D): H 7.654 7.654 7.563 0.091 RESID 76 (E): N 120.396 120.396 121.221 -0.825 RESID 76 (E): HA 4.027 4.027 4.088 -0.061 RESID 76 (E): H 8.169 8.169 7.688 0.481 RESID 77 (F): N 122.823 122.823 120.859 1.964 RESID 77 (F): H 8.984 8.984 8.812 0.172 RESID 78 (L): N 118.595 118.595 119.689 -1.094 RESID 78 (L): HA 3.287 3.287 4.282 -0.995 RESID 78 (L): CA 58.115 58.115 58.458 -0.343 RESID 78 (L): CB 41.353 41.353 42.109 -0.756 RESID 78 (L): H 7.950 7.950 7.846 0.104 RESID 79 (V): N 118.101 118.101 118.041 0.060 RESID 79 (V): HA 3.248 3.248 3.665 -0.417 RESID 79 (V): CA 66.900 66.900 66.599 0.301 RESID 79 (V): CB 30.899 30.899 31.770 -0.871 RESID 79 (V): H 6.947 6.947 7.688 -0.741 RESID 80 (M): N 119.853 119.853 117.530 2.323 RESID 80 (M): H 7.952 7.952 8.127 -0.175 RESID 81 (M): N 117.448 117.448 116.402 1.046 RESID 81 (M): H 8.110 8.110 7.804 0.306 RESID 82 (V): N 117.627 117.627 121.605 -3.978 RESID 82 (V): HA 3.962 3.962 3.760 0.202 RESID 82 (V): CA 66.067 66.067 66.239 -0.172 RESID 82 (V): CB 31.142 31.142 31.989 -0.847 RESID 82 (V): H 8.183 8.183 7.661 0.522 RESID 83 (R): N 120.495 120.495 120.028 0.467 RESID 83 (R): H 8.169 8.169 8.093 0.076 RESID 84 (C): N 113.519 113.519 116.471 -2.952 RESID 84 (C): H 7.507 7.507 7.591 -0.084 RESID 85 (M): N 120.618 120.618 121.185 -0.567 RESID 85 (M): H 7.661 7.661 7.586 0.075 RESID 86 (K): N 120.147 120.147 118.116 2.031 RESID 86 (K): H 7.779 7.779 8.140 -0.361 N HA C CA CB H RESID 4 (I): -0.536 0.054 ----- 0.690 -0.448 -0.040 RESID 5 (Y): 3.946 ----- ----- ----- ----- 0.723 RESID 6 (K): -0.307 ----- ----- ----- ----- 0.136 RESID 7 (A): -0.372 ----- ----- ----- -0.353 0.562 RESID 8 (A): -1.624 ----- ----- ----- 0.090 -0.057 RESID 9 (V): -0.254 -0.252 ----- 0.851 0.294 0.091 RESID 10 (E): 0.883 0.020 ----- ----- ----- 0.091 RESID 11 (Q): -2.822 ----- ----- ----- ----- -0.196 RESID 12 (L): -0.210 -0.012 ----- 1.331 -1.735 0.046 RESID 13 (T): -0.137 -0.178 ----- 0.777 ----- 0.714 RESID 14 (E): 0.025 ----- ----- ----- ----- 0.010 RESID 15 (E): -1.251 0.031 ----- ----- ----- 0.845 RESID 16 (Q): 1.265 -0.045 ----- 1.333 ----- -0.027 RESID 17 (K): -1.782 ----- ----- ----- ----- 0.860 RESID 18 (N): ----- 0.206 ----- 0.174 -0.213 ----- RESID 19 (E): 4.217 0.067 ----- 1.284 -0.448 0.048 RESID 20 (F): -1.408 ----- ----- ----- ----- 0.856 RESID 21 (K): 3.578 ----- ----- ----- ----- 0.243 RESID 22 (A): 0.229 ----- ----- ----- -0.278 0.348 RESID 23 (A): -2.991 ----- ----- ----- 0.090 0.316 RESID 24 (F): 4.323 ----- ----- ----- ----- 0.413 RESID 25 (D): -1.306 ----- ----- ----- ----- 1.107 RESID 26 (I): -0.642 -0.043 ----- ----- -0.201 -0.218 RESID 27 (F): 2.166 ----- ----- ----- ----- -0.486 RESID 28 (V): -9.035 -0.706 ----- 1.203 -1.461 -0.304 RESID 29 (L): 0.163 ----- ----- ----- 0.841 -0.224 RESID 30 (G): -0.927 ----- ----- ----- ----- 0.756 RESID 31 (A): 2.212 ----- ----- ----- -0.184 0.247 RESID 32 (E): 4.303 -0.153 ----- ----- ----- 0.494 RESID 33 (D): -1.922 0.021 ----- ----- ----- -0.188 RESID 34 (G): -3.289 ----- ----- ----- ----- -0.685 RESID 35 (C): -3.575 ----- ----- ----- ----- -0.060 RESID 36 (I): 2.885 -0.521 ----- ----- -1.641 0.853 RESID 37 (S): 5.697 ----- ----- ----- ----- 0.634 RESID 38 (T): -2.337 -0.049 ----- 1.402 ----- 0.752 RESID 39 (K): 0.436 ----- ----- ----- ----- -0.548 RESID 40 (E): 2.437 -0.100 ----- ----- ----- -0.782 RESID 41 (L): -1.834 0.056 ----- -0.771 0.838 0.345 RESID 42 (G): -0.542 ----- ----- ----- ----- -0.039 RESID 43 (K): -0.788 ----- ----- ----- ----- -0.196 RESID 44 (V): 2.998 -0.533 ----- 1.048 0.319 -0.921 RESID 45 (M): -4.241 0.149 ----- ----- ----- 0.834 RESID 46 (R): -0.293 ----- ----- ----- ----- 0.433 RESID 47 (M): 6.048 -0.042 ----- ----- ----- 0.042 RESID 48 (L): -1.977 0.111 ----- -1.099 -1.218 -0.208 RESID 49 (G): 1.643 ----- ----- ----- ----- 0.057 RESID 50 (Q): -0.920 ----- ----- ----- ----- 0.116 RESID 51 (N): -0.617 ----- ----- ----- ----- 0.053 RESID 53 (T): 0.098 ----- ----- ----- ----- 0.413 RESID 55 (E): -0.768 -0.206 ----- ----- ----- 0.383 RESID 56 (E): 0.941 -0.422 ----- ----- ----- 0.175 RESID 57 (L): -2.121 0.267 ----- -0.474 0.909 -0.381 RESID 58 (Q): -0.469 ----- ----- ----- ----- -0.193 RESID 59 (E): -0.934 0.100 ----- ----- ----- -0.935 RESID 60 (M): 3.122 -0.292 ----- ----- ----- -0.348 RESID 61 (I): 0.763 -0.522 ----- 2.361 -2.393 -0.176 RESID 62 (D): -1.972 ----- ----- ----- ----- -0.070 RESID 63 (E): -2.929 -0.107 ----- ----- ----- -0.283 RESID 64 (V): -10.140 0.342 ----- -0.168 -0.397 0.010 RESID 65 (D): -1.164 ----- ----- ----- ----- -0.051 RESID 66 (E): 5.440 -0.163 ----- ----- ----- 0.201 RESID 67 (D): -3.215 ----- ----- ----- ----- -0.472 RESID 68 (G): -0.371 ----- ----- ----- ----- -1.138 RESID 69 (S): 0.103 ----- ----- ----- ----- -0.622 RESID 70 (G): 7.282 ----- ----- ----- ----- 2.555 RESID 71 (T): -7.609 0.247 ----- -2.338 2.209 0.160 RESID 72 (V): 4.261 0.571 ----- ----- -0.153 1.995 RESID 73 (D): 7.995 ----- ----- ----- ----- 0.684 RESID 74 (F): 0.382 ----- ----- ----- ----- -0.518 RESID 75 (D): -1.530 ----- ----- ----- ----- 0.091 RESID 76 (E): -0.825 -0.061 ----- ----- ----- 0.481 RESID 77 (F): 1.964 ----- ----- ----- ----- 0.172 RESID 78 (L): -1.094 -0.995 ----- -0.343 -0.756 0.104 RESID 79 (V): 0.060 -0.417 ----- 0.301 -0.871 -0.741 RESID 80 (M): 2.323 ----- ----- ----- ----- -0.175 RESID 81 (M): 1.046 ----- ----- ----- ----- 0.306 RESID 82 (V): -3.978 0.202 ----- -0.172 -0.847 0.522 RESID 83 (R): 0.467 ----- ----- ----- ----- 0.076 RESID 84 (C): -2.952 ----- ----- ----- ----- -0.084 RESID 85 (M): -0.567 ----- ----- ----- ----- 0.075 RESID 86 (K): 2.031 ----- ----- ----- ----- -0.361 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 81 Average Difference: 0.019 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 37 Average Difference: 0.089 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 19 Average Difference: -0.389 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 25 Average Difference: 0.320 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 81 Average Difference: -0.119 +/- 0.578 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 119.540 3.388 RESID 3 (D): HA 4.466 4.466 4.418 0.048 RESID 3 (D): H 8.538 8.538 8.398 0.140 RESID 4 (I): N 119.305 119.305 120.349 -1.044 RESID 4 (I): HA 3.911 3.911 3.808 0.103 RESID 4 (I): CA 63.825 63.825 63.025 0.800 RESID 4 (I): CB 37.641 37.641 37.937 -0.296 RESID 4 (I): H 8.236 8.236 8.364 -0.128 RESID 5 (Y): N 120.903 120.903 117.236 3.667 RESID 5 (Y): H 7.618 7.618 6.945 0.673 RESID 6 (K): N 120.946 120.946 121.388 -0.442 RESID 6 (K): H 7.894 7.894 7.708 0.186 RESID 7 (A): N 120.284 120.284 120.180 0.104 RESID 7 (A): CB 18.003 18.003 18.264 -0.261 RESID 7 (A): H 7.934 7.934 7.333 0.601 RESID 8 (A): N 119.988 119.988 121.828 -1.840 RESID 8 (A): CB 18.400 18.400 18.322 0.078 RESID 8 (A): H 7.501 7.501 7.577 -0.076 RESID 9 (V): N 119.175 119.175 118.373 0.802 RESID 9 (V): HA 3.560 3.560 3.612 -0.052 RESID 9 (V): CA 66.376 66.376 66.075 0.301 RESID 9 (V): CB 31.756 31.756 31.738 0.018 RESID 9 (V): H 8.077 8.077 7.892 0.185 RESID 10 (E): N 118.387 118.387 117.461 0.926 RESID 10 (E): HA 4.117 4.117 4.036 0.081 RESID 10 (E): H 7.802 7.802 7.564 0.238 RESID 11 (Q): N 114.922 114.922 118.350 -3.428 RESID 11 (Q): H 7.377 7.377 7.436 -0.059 RESID 12 (L): N 120.676 120.676 120.440 0.236 RESID 12 (L): HA 4.519 4.519 4.567 -0.048 RESID 12 (L): CA 55.203 55.203 53.998 1.204 RESID 12 (L): CB 43.094 43.094 44.297 -1.202 RESID 12 (L): H 7.388 7.388 7.290 0.098 RESID 13 (T): N 113.723 113.723 112.608 1.115 RESID 13 (T): HA 4.438 4.438 4.558 -0.120 RESID 13 (T): CA 60.944 60.944 60.422 0.522 RESID 13 (T): H 8.875 8.875 8.236 0.639 RESID 14 (E): N 121.739 121.739 121.296 0.443 RESID 14 (E): H 9.003 9.003 9.083 -0.080 RESID 15 (E): N 117.808 117.808 118.600 -0.792 RESID 15 (E): HA 4.078 4.078 4.096 -0.018 RESID 15 (E): H 8.538 8.538 7.721 0.817 RESID 16 (Q): N 119.080 119.080 117.712 1.368 RESID 16 (Q): HA 3.907 3.907 4.362 -0.455 RESID 16 (Q): CA 59.022 59.022 57.403 1.619 RESID 16 (Q): H 7.875 7.875 7.998 -0.123 RESID 17 (K): N 118.934 118.934 121.554 -2.620 RESID 17 (K): H 8.650 8.650 8.110 0.540 RESID 18 (N): HA 4.557 4.557 4.464 0.093 RESID 18 (N): CA 56.041 56.041 56.185 -0.144 RESID 18 (N): CB 37.848 37.848 38.541 -0.693 RESID 19 (E): N 123.449 123.449 118.326 5.123 RESID 19 (E): HA 4.182 4.182 4.173 0.009 RESID 19 (E): CA 60.157 60.157 58.587 1.570 RESID 19 (E): CB 29.385 29.385 30.046 -0.661 RESID 19 (E): H 8.131 8.131 8.360 -0.229 RESID 20 (F): N 117.873 117.873 121.324 -3.451 RESID 20 (F): H 8.645 8.645 8.134 0.511 RESID 21 (K): N 122.555 122.555 117.551 5.004 RESID 21 (K): H 8.781 8.781 8.615 0.166 RESID 22 (A): N 121.657 121.657 121.976 -0.319 RESID 22 (A): CB 17.683 17.683 18.096 -0.412 RESID 22 (A): H 7.844 7.844 7.476 0.368 RESID 23 (A): N 119.044 119.044 122.063 -3.019 RESID 23 (A): CB 18.439 18.439 18.347 0.092 RESID 23 (A): H 8.141 8.141 7.549 0.592 RESID 24 (F): N 121.051 121.051 117.910 3.141 RESID 24 (F): H 8.942 8.942 7.791 1.151 RESID 25 (D): N 116.425 116.425 118.130 -1.705 RESID 25 (D): H 8.546 8.546 7.230 1.316 RESID 26 (I): N 119.584 119.584 120.057 -0.473 RESID 26 (I): HA 3.733 3.733 3.770 -0.037 RESID 26 (I): CB 37.861 37.861 38.048 -0.187 RESID 26 (I): H 7.314 7.314 7.037 0.277 RESID 27 (F): N 120.837 120.837 118.919 1.918 RESID 27 (F): H 8.103 8.103 8.411 -0.308 RESID 28 (V): N 107.855 107.855 116.058 -8.203 RESID 28 (V): HA 3.999 3.999 4.642 -0.643 RESID 28 (V): CA 61.754 61.754 60.360 1.394 RESID 28 (V): CB 31.509 31.509 32.891 -1.382 RESID 28 (V): H 7.555 7.555 7.037 0.518 RESID 29 (L): N 125.187 125.187 124.953 0.234 RESID 29 (L): CB 41.403 41.403 40.446 0.957 RESID 29 (L): H 7.229 7.229 7.263 -0.034 RESID 30 (G): N 111.816 111.816 112.441 -0.625 RESID 30 (G): H 8.799 8.799 7.961 0.838 RESID 31 (A): N 124.151 124.151 122.295 1.856 RESID 31 (A): CB 19.773 19.773 19.551 0.222 RESID 31 (A): H 7.946 7.946 7.639 0.307 RESID 32 (E): N 124.621 124.621 119.346 5.275 RESID 32 (E): HA 4.085 4.085 4.222 -0.137 RESID 32 (E): H 9.102 9.102 8.640 0.462 RESID 33 (D): N 115.935 115.935 117.725 -1.790 RESID 33 (D): HA 4.734 4.734 4.720 0.014 RESID 33 (D): H 8.199 8.199 8.436 -0.237 RESID 34 (G): N 105.713 105.713 108.706 -2.993 RESID 34 (G): H 7.653 7.653 8.236 -0.583 RESID 35 (C): N 113.447 113.447 117.125 -3.678 RESID 35 (C): H 7.621 7.621 7.852 -0.231 RESID 36 (I): N 119.384 119.384 119.878 -0.494 RESID 36 (I): HA 3.866 3.866 4.458 -0.592 RESID 36 (I): CB 39.464 39.464 41.544 -2.080 RESID 36 (I): H 8.793 8.793 8.065 0.728 RESID 37 (S): N 125.951 125.951 118.833 7.118 RESID 37 (S): H 9.421 9.421 8.638 0.783 RESID 38 (T): N 112.286 112.286 117.392 -5.106 RESID 38 (T): HA 3.726 3.726 3.770 -0.044 RESID 38 (T): CA 66.708 66.708 65.868 0.840 RESID 38 (T): H 8.816 8.816 8.155 0.661 RESID 39 (K): N 122.672 122.672 119.784 2.888 RESID 39 (K): H 8.016 8.016 8.573 -0.557 RESID 40 (E): N 119.098 119.098 116.372 2.726 RESID 40 (E): HA 4.184 4.184 4.301 -0.117 RESID 40 (E): H 7.705 7.705 8.496 -0.791 RESID 41 (L): N 119.205 119.205 121.666 -2.461 RESID 41 (L): HA 4.110 4.110 4.152 -0.042 RESID 41 (L): CA 57.688 57.688 57.924 -0.236 RESID 41 (L): CB 42.510 42.510 41.697 0.813 RESID 41 (L): H 8.356 8.356 7.855 0.501 RESID 42 (G): N 105.741 105.741 105.546 0.195 RESID 42 (G): H 8.422 8.422 8.549 -0.127 RESID 43 (K): N 120.666 120.666 121.237 -0.571 RESID 43 (K): H 7.265 7.265 7.944 -0.679 RESID 44 (V): N 119.328 119.328 117.536 1.792 RESID 44 (V): HA 3.456 3.456 3.899 -0.443 RESID 44 (V): CA 66.387 66.387 65.290 1.097 RESID 44 (V): CB 31.636 31.636 31.356 0.280 RESID 44 (V): H 7.488 7.488 8.256 -0.768 RESID 45 (M): N 116.122 116.122 120.264 -4.142 RESID 45 (M): HA 4.171 4.171 4.019 0.152 RESID 45 (M): H 8.357 8.357 7.529 0.828 RESID 46 (R): N 118.799 118.799 118.969 -0.170 RESID 46 (R): H 8.115 8.115 7.686 0.429 RESID 47 (M): N 122.183 122.183 116.427 5.756 RESID 47 (M): HA 4.233 4.233 4.297 -0.064 RESID 47 (M): H 7.866 7.866 7.823 0.043 RESID 48 (L): N 117.213 117.213 118.723 -1.510 RESID 48 (L): HA 4.357 4.357 4.238 0.119 RESID 48 (L): CA 54.678 54.678 55.545 -0.867 RESID 48 (L): CB 41.627 41.627 42.709 -1.082 RESID 48 (L): H 7.499 7.499 7.924 -0.425 RESID 49 (G): N 107.154 107.154 104.783 2.371 RESID 49 (G): H 7.841 7.841 7.891 -0.050 RESID 50 (Q): N 118.411 118.411 117.695 0.716 RESID 50 (Q): H 8.014 8.014 8.077 -0.063 RESID 51 (N): N 116.615 116.615 117.192 -0.577 RESID 51 (N): H 8.716 8.716 8.514 0.202 RESID 53 (T): N 113.821 113.821 113.279 0.542 RESID 53 (T): H 8.801 8.801 8.370 0.431 RESID 55 (E): N 117.313 117.313 118.868 -1.555 RESID 55 (E): HA 4.022 4.022 4.245 -0.223 RESID 55 (E): H 8.751 8.751 8.548 0.203 RESID 56 (E): N 121.618 121.618 118.466 3.152 RESID 56 (E): HA 3.998 3.998 4.342 -0.344 RESID 56 (E): H 7.803 7.803 7.536 0.267 RESID 57 (L): N 119.131 119.131 120.907 -1.776 RESID 57 (L): HA 4.048 4.048 3.787 0.261 RESID 57 (L): CA 57.847 57.847 58.844 -0.997 RESID 57 (L): CB 42.643 42.643 41.805 0.838 RESID 57 (L): H 8.179 8.179 8.706 -0.527 RESID 58 (Q): N 117.777 117.777 117.613 0.164 RESID 58 (Q): H 7.945 7.945 8.321 -0.376 RESID 59 (E): N 119.087 119.087 120.241 -1.154 RESID 59 (E): HA 4.047 4.047 3.937 0.110 RESID 59 (E): H 7.887 7.887 8.820 -0.933 RESID 60 (M): N 117.618 117.618 114.097 3.521 RESID 60 (M): HA 3.921 3.921 4.258 -0.337 RESID 60 (M): H 7.702 7.702 8.435 -0.733 RESID 61 (I): N 118.070 118.070 114.356 3.714 RESID 61 (I): HA 3.347 3.347 4.188 -0.841 RESID 61 (I): CA 64.857 64.857 62.625 2.232 RESID 61 (I): CB 37.414 37.414 39.545 -2.131 RESID 61 (I): H 7.358 7.358 7.749 -0.391 RESID 62 (D): N 119.384 119.384 121.860 -2.476 RESID 62 (D): H 8.683 8.683 8.940 -0.257 RESID 63 (E): N 115.866 115.866 118.271 -2.405 RESID 63 (E): HA 4.030 4.030 4.191 -0.161 RESID 63 (E): H 7.612 7.612 7.962 -0.350 RESID 64 (V): N 107.501 107.501 109.067 -1.566 RESID 64 (V): HA 4.545 4.545 4.394 0.151 RESID 64 (V): CA 61.051 61.051 60.316 0.735 RESID 64 (V): CB 32.382 32.382 32.034 0.348 RESID 64 (V): H 7.239 7.239 7.151 0.088 RESID 65 (D): N 121.745 121.745 122.262 -0.517 RESID 65 (D): H 7.584 7.584 7.828 -0.244 RESID 66 (E): N 128.227 128.227 122.718 5.509 RESID 66 (E): HA 4.186 4.186 4.429 -0.243 RESID 66 (E): H 8.633 8.633 8.522 0.111 RESID 67 (D): N 114.509 114.509 117.348 -2.839 RESID 67 (D): H 7.967 7.967 8.199 -0.232 RESID 68 (G): N 108.897 108.897 109.731 -0.834 RESID 68 (G): H 7.765 7.765 8.147 -0.382 RESID 69 (S): N 116.480 116.480 115.674 0.806 RESID 69 (S): H 8.452 8.452 8.606 -0.154 RESID 70 (G): N 116.525 116.525 112.486 4.039 RESID 70 (G): H 10.847 10.847 8.273 2.574 RESID 71 (T): N 107.688 107.688 114.374 -6.686 RESID 71 (T): HA 4.914 4.914 5.240 -0.326 RESID 71 (T): CA 58.346 58.346 59.856 -1.510 RESID 71 (T): CB 73.760 73.760 71.464 2.296 RESID 71 (T): H 7.664 7.664 7.500 0.164 RESID 72 (V): N 126.813 126.813 120.802 6.011 RESID 72 (V): HA 5.085 5.085 4.752 0.333 RESID 72 (V): CB 33.580 33.580 33.286 0.294 RESID 72 (V): H 9.792 9.792 7.881 1.911 RESID 73 (D): N 128.665 128.665 121.087 7.578 RESID 73 (D): H 8.746 8.746 8.096 0.650 RESID 74 (F): N 118.267 118.267 118.371 -0.104 RESID 74 (F): H 8.577 8.577 9.079 -0.502 RESID 75 (D): N 117.261 117.261 118.836 -1.575 RESID 75 (D): H 7.654 7.654 7.522 0.132 RESID 76 (E): N 120.396 120.396 121.068 -0.672 RESID 76 (E): HA 4.027 4.027 4.076 -0.049 RESID 76 (E): H 8.169 8.169 7.807 0.362 RESID 77 (F): N 122.823 122.823 120.624 2.199 RESID 77 (F): H 8.984 8.984 9.103 -0.119 RESID 78 (L): N 118.595 118.595 119.348 -0.753 RESID 78 (L): HA 3.287 3.287 3.605 -0.318 RESID 78 (L): CA 58.115 58.115 58.075 0.040 RESID 78 (L): CB 41.353 41.353 41.263 0.090 RESID 78 (L): H 7.950 7.950 7.724 0.226 RESID 79 (V): N 118.101 118.101 118.221 -0.120 RESID 79 (V): HA 3.248 3.248 3.596 -0.348 RESID 79 (V): CA 66.900 66.900 66.955 -0.055 RESID 79 (V): CB 30.899 30.899 31.312 -0.413 RESID 79 (V): H 6.947 6.947 7.538 -0.591 RESID 80 (M): N 119.853 119.853 116.867 2.986 RESID 80 (M): H 7.952 7.952 8.144 -0.192 RESID 81 (M): N 117.448 117.448 115.933 1.515 RESID 81 (M): H 8.110 8.110 7.970 0.140 RESID 82 (V): N 117.627 117.627 119.525 -1.898 RESID 82 (V): HA 3.962 3.962 3.602 0.360 RESID 82 (V): CA 66.067 66.067 66.277 -0.210 RESID 82 (V): CB 31.142 31.142 31.401 -0.259 RESID 82 (V): H 8.183 8.183 7.566 0.617 RESID 83 (R): N 120.495 120.495 118.420 2.075 RESID 83 (R): H 8.169 8.169 8.285 -0.116 RESID 84 (C): N 113.519 113.519 113.479 0.040 RESID 84 (C): H 7.507 7.507 7.677 -0.170 RESID 85 (M): N 120.618 120.618 122.217 -1.599 RESID 85 (M): H 7.661 7.661 7.621 0.040 RESID 86 (K): N 120.147 120.147 118.041 2.106 RESID 86 (K): H 7.779 7.779 7.829 -0.050 N HA C CA CB H RESID 4 (I): -1.044 0.103 ----- 0.800 -0.296 -0.128 RESID 5 (Y): 3.667 ----- ----- ----- ----- 0.673 RESID 6 (K): -0.442 ----- ----- ----- ----- 0.186 RESID 7 (A): 0.104 ----- ----- ----- -0.261 0.601 RESID 8 (A): -1.840 ----- ----- ----- 0.078 -0.076 RESID 9 (V): 0.802 -0.052 ----- 0.301 0.018 0.185 RESID 10 (E): 0.926 0.081 ----- ----- ----- 0.238 RESID 11 (Q): -3.428 ----- ----- ----- ----- -0.059 RESID 12 (L): 0.236 -0.048 ----- 1.204 -1.202 0.098 RESID 13 (T): 1.115 -0.120 ----- 0.522 ----- 0.639 RESID 14 (E): 0.443 ----- ----- ----- ----- -0.080 RESID 15 (E): -0.792 -0.018 ----- ----- ----- 0.817 RESID 16 (Q): 1.368 -0.455 ----- 1.619 ----- -0.123 RESID 17 (K): -2.620 ----- ----- ----- ----- 0.540 RESID 18 (N): ----- 0.093 ----- -0.144 -0.693 ----- RESID 19 (E): 5.123 0.009 ----- 1.570 -0.661 -0.229 RESID 20 (F): -3.451 ----- ----- ----- ----- 0.511 RESID 21 (K): 5.004 ----- ----- ----- ----- 0.166 RESID 22 (A): -0.319 ----- ----- ----- -0.412 0.368 RESID 23 (A): -3.019 ----- ----- ----- 0.092 0.592 RESID 24 (F): 3.141 ----- ----- ----- ----- 1.151 RESID 25 (D): -1.705 ----- ----- ----- ----- 1.316 RESID 26 (I): -0.473 -0.037 ----- ----- -0.187 0.277 RESID 27 (F): 1.918 ----- ----- ----- ----- -0.308 RESID 28 (V): -8.203 -0.643 ----- 1.394 -1.382 0.518 RESID 29 (L): 0.234 ----- ----- ----- 0.957 -0.034 RESID 30 (G): -0.625 ----- ----- ----- ----- 0.838 RESID 31 (A): 1.856 ----- ----- ----- 0.222 0.307 RESID 32 (E): 5.275 -0.137 ----- ----- ----- 0.462 RESID 33 (D): -1.790 0.014 ----- ----- ----- -0.237 RESID 34 (G): -2.993 ----- ----- ----- ----- -0.583 RESID 35 (C): -3.678 ----- ----- ----- ----- -0.231 RESID 36 (I): -0.494 -0.592 ----- ----- -2.080 0.728 RESID 37 (S): 7.118 ----- ----- ----- ----- 0.783 RESID 38 (T): -5.106 -0.044 ----- 0.840 ----- 0.661 RESID 39 (K): 2.888 ----- ----- ----- ----- -0.557 RESID 40 (E): 2.726 -0.117 ----- ----- ----- -0.791 RESID 41 (L): -2.461 -0.042 ----- -0.236 0.813 0.501 RESID 42 (G): 0.195 ----- ----- ----- ----- -0.127 RESID 43 (K): -0.571 ----- ----- ----- ----- -0.679 RESID 44 (V): 1.792 -0.443 ----- 1.097 0.280 -0.768 RESID 45 (M): -4.142 0.152 ----- ----- ----- 0.828 RESID 46 (R): -0.170 ----- ----- ----- ----- 0.429 RESID 47 (M): 5.756 -0.064 ----- ----- ----- 0.043 RESID 48 (L): -1.510 0.119 ----- -0.867 -1.082 -0.425 RESID 49 (G): 2.371 ----- ----- ----- ----- -0.050 RESID 50 (Q): 0.716 ----- ----- ----- ----- -0.063 RESID 51 (N): -0.577 ----- ----- ----- ----- 0.202 RESID 53 (T): 0.542 ----- ----- ----- ----- 0.431 RESID 55 (E): -1.555 -0.223 ----- ----- ----- 0.203 RESID 56 (E): 3.152 -0.344 ----- ----- ----- 0.267 RESID 57 (L): -1.776 0.261 ----- -0.997 0.838 -0.527 RESID 58 (Q): 0.164 ----- ----- ----- ----- -0.376 RESID 59 (E): -1.154 0.110 ----- ----- ----- -0.933 RESID 60 (M): 3.521 -0.337 ----- ----- ----- -0.733 RESID 61 (I): 3.714 -0.841 ----- 2.232 -2.131 -0.391 RESID 62 (D): -2.476 ----- ----- ----- ----- -0.257 RESID 63 (E): -2.405 -0.161 ----- ----- ----- -0.350 RESID 64 (V): -1.566 0.151 ----- 0.735 0.348 0.088 RESID 65 (D): -0.517 ----- ----- ----- ----- -0.244 RESID 66 (E): 5.509 -0.243 ----- ----- ----- 0.111 RESID 67 (D): -2.839 ----- ----- ----- ----- -0.232 RESID 68 (G): -0.834 ----- ----- ----- ----- -0.382 RESID 69 (S): 0.806 ----- ----- ----- ----- -0.154 RESID 70 (G): 4.039 ----- ----- ----- ----- 2.574 RESID 71 (T): -6.686 -0.326 ----- -1.510 2.296 0.164 RESID 72 (V): 6.011 0.333 ----- ----- 0.294 1.911 RESID 73 (D): 7.578 ----- ----- ----- ----- 0.650 RESID 74 (F): -0.104 ----- ----- ----- ----- -0.502 RESID 75 (D): -1.575 ----- ----- ----- ----- 0.132 RESID 76 (E): -0.672 -0.049 ----- ----- ----- 0.362 RESID 77 (F): 2.199 ----- ----- ----- ----- -0.119 RESID 78 (L): -0.753 -0.318 ----- 0.040 0.090 0.226 RESID 79 (V): -0.120 -0.348 ----- -0.055 -0.413 -0.591 RESID 80 (M): 2.986 ----- ----- ----- ----- -0.192 RESID 81 (M): 1.515 ----- ----- ----- ----- 0.140 RESID 82 (V): -1.898 0.360 ----- -0.210 -0.259 0.617 RESID 83 (R): 2.075 ----- ----- ----- ----- -0.116 RESID 84 (C): 0.040 ----- ----- ----- ----- -0.170 RESID 85 (M): -1.599 ----- ----- ----- ----- 0.040 RESID 86 (K): 2.106 ----- ----- ----- ----- -0.050 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 81 Average Difference: -0.298 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 37 Average Difference: 0.113 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 19 Average Difference: -0.439 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 25 Average Difference: 0.189 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 81 Average Difference: -0.134 +/- 0.575 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 121.644 1.284 RESID 3 (D): HA 4.466 4.466 4.997 -0.531 RESID 3 (D): H 8.538 8.538 8.579 -0.041 RESID 4 (I): N 119.305 119.305 120.704 -1.399 RESID 4 (I): HA 3.911 3.911 3.767 0.144 RESID 4 (I): CA 63.825 63.825 62.622 1.203 RESID 4 (I): CB 37.641 37.641 37.788 -0.148 RESID 4 (I): H 8.236 8.236 8.266 -0.030 RESID 5 (Y): N 120.903 120.903 118.077 2.826 RESID 5 (Y): H 7.618 7.618 7.473 0.145 RESID 6 (K): N 120.946 120.946 120.173 0.773 RESID 6 (K): H 7.894 7.894 8.616 -0.722 RESID 7 (A): N 120.284 120.284 120.723 -0.439 RESID 7 (A): CB 18.003 18.003 18.370 -0.367 RESID 7 (A): H 7.934 7.934 7.502 0.432 RESID 8 (A): N 119.988 119.988 121.585 -1.597 RESID 8 (A): CB 18.400 18.400 18.271 0.129 RESID 8 (A): H 7.501 7.501 7.596 -0.095 RESID 9 (V): N 119.175 119.175 118.540 0.635 RESID 9 (V): HA 3.560 3.560 3.563 -0.003 RESID 9 (V): CA 66.376 66.376 66.391 -0.015 RESID 9 (V): CB 31.756 31.756 31.270 0.485 RESID 9 (V): H 8.077 8.077 7.908 0.169 RESID 10 (E): N 118.387 118.387 117.854 0.533 RESID 10 (E): HA 4.117 4.117 4.047 0.070 RESID 10 (E): H 7.802 7.802 7.590 0.212 RESID 11 (Q): N 114.922 114.922 117.829 -2.907 RESID 11 (Q): H 7.377 7.377 7.533 -0.156 RESID 12 (L): N 120.676 120.676 118.364 2.312 RESID 12 (L): HA 4.519 4.519 4.728 -0.209 RESID 12 (L): CA 55.203 55.203 54.147 1.056 RESID 12 (L): CB 43.094 43.094 43.405 -0.311 RESID 12 (L): H 7.388 7.388 7.220 0.168 RESID 13 (T): N 113.723 113.723 115.021 -1.298 RESID 13 (T): HA 4.438 4.438 4.630 -0.192 RESID 13 (T): CA 60.944 60.944 60.115 0.829 RESID 13 (T): H 8.875 8.875 8.163 0.712 RESID 14 (E): N 121.739 121.739 120.969 0.770 RESID 14 (E): H 9.003 9.003 8.941 0.062 RESID 15 (E): N 117.808 117.808 118.743 -0.935 RESID 15 (E): HA 4.078 4.078 4.095 -0.017 RESID 15 (E): H 8.538 8.538 7.737 0.801 RESID 16 (Q): N 119.080 119.080 117.555 1.525 RESID 16 (Q): HA 3.907 3.907 4.354 -0.447 RESID 16 (Q): CA 59.022 59.022 57.271 1.751 RESID 16 (Q): H 7.875 7.875 7.852 0.023 RESID 17 (K): N 118.934 118.934 121.572 -2.638 RESID 17 (K): H 8.650 8.650 8.101 0.549 RESID 18 (N): HA 4.557 4.557 4.483 0.074 RESID 18 (N): CA 56.041 56.041 56.033 0.008 RESID 18 (N): CB 37.848 37.848 38.481 -0.633 RESID 19 (E): N 123.449 123.449 118.648 4.801 RESID 19 (E): HA 4.182 4.182 4.175 0.007 RESID 19 (E): CA 60.157 60.157 58.715 1.442 RESID 19 (E): CB 29.385 29.385 30.011 -0.625 RESID 19 (E): H 8.131 8.131 8.374 -0.243 RESID 20 (F): N 117.873 117.873 120.984 -3.111 RESID 20 (F): H 8.645 8.645 8.212 0.433 RESID 21 (K): N 122.555 122.555 119.010 3.545 RESID 21 (K): H 8.781 8.781 8.728 0.053 RESID 22 (A): N 121.657 121.657 121.177 0.480 RESID 22 (A): CB 17.683 17.683 17.979 -0.296 RESID 22 (A): H 7.844 7.844 7.457 0.387 RESID 23 (A): N 119.044 119.044 121.972 -2.928 RESID 23 (A): CB 18.439 18.439 18.573 -0.135 RESID 23 (A): H 8.141 8.141 7.607 0.534 RESID 24 (F): N 121.051 121.051 116.822 4.229 RESID 24 (F): H 8.942 8.942 7.977 0.965 RESID 25 (D): N 116.425 116.425 118.468 -2.043 RESID 25 (D): H 8.546 8.546 7.454 1.092 RESID 26 (I): N 119.584 119.584 120.095 -0.511 RESID 26 (I): HA 3.733 3.733 3.863 -0.130 RESID 26 (I): CB 37.861 37.861 37.971 -0.110 RESID 26 (I): H 7.314 7.314 7.108 0.206 RESID 27 (F): N 120.837 120.837 118.578 2.259 RESID 27 (F): H 8.103 8.103 8.374 -0.271 RESID 28 (V): N 107.855 107.855 115.593 -7.738 RESID 28 (V): HA 3.999 3.999 4.542 -0.543 RESID 28 (V): CA 61.754 61.754 60.136 1.618 RESID 28 (V): CB 31.509 31.509 32.190 -0.681 RESID 28 (V): H 7.555 7.555 7.047 0.508 RESID 29 (L): N 125.187 125.187 125.159 0.028 RESID 29 (L): CB 41.403 41.403 40.205 1.198 RESID 29 (L): H 7.229 7.229 7.314 -0.085 RESID 30 (G): N 111.816 111.816 112.557 -0.741 RESID 30 (G): H 8.799 8.799 8.004 0.795 RESID 31 (A): N 124.151 124.151 121.434 2.717 RESID 31 (A): CB 19.773 19.773 19.962 -0.189 RESID 31 (A): H 7.946 7.946 7.721 0.225 RESID 32 (E): N 124.621 124.621 120.045 4.576 RESID 32 (E): HA 4.085 4.085 4.266 -0.181 RESID 32 (E): H 9.102 9.102 8.827 0.275 RESID 33 (D): N 115.935 115.935 117.968 -2.033 RESID 33 (D): HA 4.734 4.734 4.752 -0.018 RESID 33 (D): H 8.199 8.199 8.316 -0.117 RESID 34 (G): N 105.713 105.713 110.186 -4.473 RESID 34 (G): H 7.653 7.653 8.316 -0.663 RESID 35 (C): N 113.447 113.447 115.979 -2.532 RESID 35 (C): H 7.621 7.621 7.683 -0.062 RESID 36 (I): N 119.384 119.384 118.033 1.351 RESID 36 (I): HA 3.866 3.866 4.228 -0.362 RESID 36 (I): CB 39.464 39.464 41.704 -2.240 RESID 36 (I): H 8.793 8.793 7.782 1.011 RESID 37 (S): N 125.951 125.951 119.636 6.315 RESID 37 (S): H 9.421 9.421 8.521 0.900 RESID 38 (T): N 112.286 112.286 118.059 -5.773 RESID 38 (T): HA 3.726 3.726 3.771 -0.045 RESID 38 (T): CA 66.708 66.708 65.424 1.284 RESID 38 (T): H 8.816 8.816 8.193 0.623 RESID 39 (K): N 122.672 122.672 121.217 1.455 RESID 39 (K): H 8.016 8.016 8.441 -0.425 RESID 40 (E): N 119.098 119.098 116.757 2.341 RESID 40 (E): HA 4.184 4.184 4.269 -0.085 RESID 40 (E): H 7.705 7.705 8.498 -0.793 RESID 41 (L): N 119.205 119.205 121.475 -2.270 RESID 41 (L): HA 4.110 4.110 4.030 0.080 RESID 41 (L): CA 57.688 57.688 57.463 0.225 RESID 41 (L): CB 42.510 42.510 41.743 0.767 RESID 41 (L): H 8.356 8.356 7.693 0.663 RESID 42 (G): N 105.741 105.741 105.976 -0.235 RESID 42 (G): H 8.422 8.422 8.569 -0.147 RESID 43 (K): N 120.666 120.666 121.385 -0.719 RESID 43 (K): H 7.265 7.265 7.868 -0.603 RESID 44 (V): N 119.328 119.328 116.188 3.140 RESID 44 (V): HA 3.456 3.456 3.946 -0.490 RESID 44 (V): CA 66.387 66.387 65.404 0.983 RESID 44 (V): CB 31.636 31.636 31.310 0.326 RESID 44 (V): H 7.488 7.488 8.165 -0.677 RESID 45 (M): N 116.122 116.122 120.332 -4.210 RESID 45 (M): HA 4.171 4.171 4.005 0.166 RESID 45 (M): H 8.357 8.357 7.488 0.869 RESID 46 (R): N 118.799 118.799 117.282 1.517 RESID 46 (R): H 8.115 8.115 7.736 0.379 RESID 47 (M): N 122.183 122.183 116.719 5.464 RESID 47 (M): HA 4.233 4.233 4.270 -0.037 RESID 47 (M): H 7.866 7.866 7.832 0.034 RESID 48 (L): N 117.213 117.213 118.777 -1.564 RESID 48 (L): HA 4.357 4.357 4.215 0.142 RESID 48 (L): CA 54.678 54.678 55.480 -0.802 RESID 48 (L): CB 41.627 41.627 42.755 -1.128 RESID 48 (L): H 7.499 7.499 7.759 -0.260 RESID 49 (G): N 107.154 107.154 105.840 1.314 RESID 49 (G): H 7.841 7.841 7.832 0.009 RESID 50 (Q): N 118.411 118.411 119.499 -1.088 RESID 50 (Q): H 8.014 8.014 8.071 -0.057 RESID 51 (N): N 116.615 116.615 115.126 1.489 RESID 51 (N): H 8.716 8.716 8.576 0.140 RESID 53 (T): N 113.821 113.821 113.701 0.120 RESID 53 (T): H 8.801 8.801 8.415 0.386 RESID 55 (E): N 117.313 117.313 118.887 -1.574 RESID 55 (E): HA 4.022 4.022 4.202 -0.180 RESID 55 (E): H 8.751 8.751 8.335 0.416 RESID 56 (E): N 121.618 121.618 119.712 1.906 RESID 56 (E): HA 3.998 3.998 4.245 -0.247 RESID 56 (E): H 7.803 7.803 7.689 0.114 RESID 57 (L): N 119.131 119.131 121.285 -2.154 RESID 57 (L): HA 4.048 4.048 3.826 0.222 RESID 57 (L): CA 57.847 57.847 58.104 -0.257 RESID 57 (L): CB 42.643 42.643 41.830 0.813 RESID 57 (L): H 8.179 8.179 8.568 -0.389 RESID 58 (Q): N 117.777 117.777 118.332 -0.555 RESID 58 (Q): H 7.945 7.945 8.338 -0.393 RESID 59 (E): N 119.087 119.087 119.729 -0.642 RESID 59 (E): HA 4.047 4.047 3.958 0.089 RESID 59 (E): H 7.887 7.887 8.793 -0.906 RESID 60 (M): N 117.618 117.618 114.298 3.320 RESID 60 (M): HA 3.921 3.921 4.281 -0.360 RESID 60 (M): H 7.702 7.702 8.350 -0.648 RESID 61 (I): N 118.070 118.070 116.795 1.275 RESID 61 (I): HA 3.347 3.347 4.020 -0.673 RESID 61 (I): CA 64.857 64.857 62.950 1.907 RESID 61 (I): CB 37.414 37.414 39.198 -1.784 RESID 61 (I): H 7.358 7.358 7.812 -0.454 RESID 62 (D): N 119.384 119.384 120.683 -1.299 RESID 62 (D): H 8.683 8.683 8.792 -0.109 RESID 63 (E): N 115.866 115.866 119.338 -3.472 RESID 63 (E): HA 4.030 4.030 4.115 -0.085 RESID 63 (E): H 7.612 7.612 7.936 -0.324 RESID 64 (V): N 107.501 107.501 109.912 -2.411 RESID 64 (V): HA 4.545 4.545 4.408 0.137 RESID 64 (V): CA 61.051 61.051 60.453 0.598 RESID 64 (V): CB 32.382 32.382 32.371 0.011 RESID 64 (V): H 7.239 7.239 7.404 -0.165 RESID 65 (D): N 121.745 121.745 122.826 -1.081 RESID 65 (D): H 7.584 7.584 7.840 -0.256 RESID 66 (E): N 128.227 128.227 122.834 5.393 RESID 66 (E): HA 4.186 4.186 4.391 -0.204 RESID 66 (E): H 8.633 8.633 8.520 0.113 RESID 67 (D): N 114.509 114.509 117.747 -3.238 RESID 67 (D): H 7.967 7.967 8.382 -0.415 RESID 68 (G): N 108.897 108.897 109.530 -0.633 RESID 68 (G): H 7.765 7.765 8.984 -1.219 RESID 69 (S): N 116.480 116.480 115.875 0.605 RESID 69 (S): H 8.452 8.452 9.079 -0.627 RESID 70 (G): N 116.525 116.525 109.833 6.692 RESID 70 (G): H 10.847 10.847 8.345 2.502 RESID 71 (T): N 107.688 107.688 114.730 -7.042 RESID 71 (T): HA 4.914 4.914 4.727 0.187 RESID 71 (T): CA 58.346 58.346 60.225 -1.879 RESID 71 (T): CB 73.760 73.760 71.877 1.883 RESID 71 (T): H 7.664 7.664 7.371 0.293 RESID 72 (V): N 126.813 126.813 117.633 9.180 RESID 72 (V): HA 5.085 5.085 4.764 0.321 RESID 72 (V): CB 33.580 33.580 34.197 -0.617 RESID 72 (V): H 9.792 9.792 7.762 2.030 RESID 73 (D): N 128.665 128.665 121.286 7.379 RESID 73 (D): H 8.746 8.746 8.013 0.733 RESID 74 (F): N 118.267 118.267 118.201 0.066 RESID 74 (F): H 8.577 8.577 9.401 -0.824 RESID 75 (D): N 117.261 117.261 118.377 -1.116 RESID 75 (D): H 7.654 7.654 7.781 -0.127 RESID 76 (E): N 120.396 120.396 121.396 -1.000 RESID 76 (E): HA 4.027 4.027 4.165 -0.138 RESID 76 (E): H 8.169 8.169 7.921 0.248 RESID 77 (F): N 122.823 122.823 121.072 1.751 RESID 77 (F): H 8.984 8.984 8.947 0.037 RESID 78 (L): N 118.595 118.595 118.577 0.018 RESID 78 (L): HA 3.287 3.287 3.789 -0.502 RESID 78 (L): CA 58.115 58.115 57.796 0.319 RESID 78 (L): CB 41.353 41.353 41.548 -0.195 RESID 78 (L): H 7.950 7.950 7.773 0.177 RESID 79 (V): N 118.101 118.101 118.607 -0.506 RESID 79 (V): HA 3.248 3.248 3.591 -0.343 RESID 79 (V): CA 66.900 66.900 66.171 0.729 RESID 79 (V): CB 30.899 30.899 31.807 -0.908 RESID 79 (V): H 6.947 6.947 7.445 -0.498 RESID 80 (M): N 119.853 119.853 116.598 3.255 RESID 80 (M): H 7.952 7.952 7.483 0.469 RESID 81 (M): N 117.448 117.448 117.118 0.330 RESID 81 (M): H 8.110 8.110 8.032 0.078 RESID 82 (V): N 117.627 117.627 121.122 -3.495 RESID 82 (V): HA 3.962 3.962 3.617 0.345 RESID 82 (V): CA 66.067 66.067 66.215 -0.148 RESID 82 (V): CB 31.142 31.142 30.803 0.339 RESID 82 (V): H 8.183 8.183 7.520 0.663 RESID 83 (R): N 120.495 120.495 118.826 1.669 RESID 83 (R): H 8.169 8.169 8.346 -0.177 RESID 84 (C): N 113.519 113.519 116.828 -3.309 RESID 84 (C): H 7.507 7.507 7.670 -0.163 RESID 85 (M): N 120.618 120.618 120.391 0.227 RESID 85 (M): H 7.661 7.661 7.593 0.068 RESID 86 (K): N 120.147 120.147 118.207 1.940 RESID 86 (K): H 7.779 7.779 7.997 -0.218 N HA C CA CB H RESID 4 (I): -1.399 0.144 ----- 1.203 -0.148 -0.030 RESID 5 (Y): 2.826 ----- ----- ----- ----- 0.145 RESID 6 (K): 0.773 ----- ----- ----- ----- -0.722 RESID 7 (A): -0.439 ----- ----- ----- -0.367 0.432 RESID 8 (A): -1.597 ----- ----- ----- 0.129 -0.095 RESID 9 (V): 0.635 -0.003 ----- -0.015 0.485 0.169 RESID 10 (E): 0.533 0.070 ----- ----- ----- 0.212 RESID 11 (Q): -2.907 ----- ----- ----- ----- -0.156 RESID 12 (L): 2.312 -0.209 ----- 1.056 -0.311 0.168 RESID 13 (T): -1.298 -0.192 ----- 0.829 ----- 0.712 RESID 14 (E): 0.770 ----- ----- ----- ----- 0.062 RESID 15 (E): -0.935 -0.017 ----- ----- ----- 0.801 RESID 16 (Q): 1.525 -0.447 ----- 1.751 ----- 0.023 RESID 17 (K): -2.638 ----- ----- ----- ----- 0.549 RESID 18 (N): ----- 0.074 ----- 0.008 -0.633 ----- RESID 19 (E): 4.801 0.007 ----- 1.442 -0.625 -0.243 RESID 20 (F): -3.111 ----- ----- ----- ----- 0.433 RESID 21 (K): 3.545 ----- ----- ----- ----- 0.053 RESID 22 (A): 0.480 ----- ----- ----- -0.296 0.387 RESID 23 (A): -2.928 ----- ----- ----- -0.135 0.534 RESID 24 (F): 4.229 ----- ----- ----- ----- 0.965 RESID 25 (D): -2.043 ----- ----- ----- ----- 1.092 RESID 26 (I): -0.511 -0.130 ----- ----- -0.110 0.206 RESID 27 (F): 2.259 ----- ----- ----- ----- -0.271 RESID 28 (V): -7.738 -0.543 ----- 1.618 -0.681 0.508 RESID 29 (L): 0.028 ----- ----- ----- 1.198 -0.085 RESID 30 (G): -0.741 ----- ----- ----- ----- 0.795 RESID 31 (A): 2.717 ----- ----- ----- -0.189 0.225 RESID 32 (E): 4.576 -0.181 ----- ----- ----- 0.275 RESID 33 (D): -2.033 -0.018 ----- ----- ----- -0.117 RESID 34 (G): -4.473 ----- ----- ----- ----- -0.663 RESID 35 (C): -2.532 ----- ----- ----- ----- -0.062 RESID 36 (I): 1.351 -0.362 ----- ----- -2.240 1.011 RESID 37 (S): 6.315 ----- ----- ----- ----- 0.900 RESID 38 (T): -5.773 -0.045 ----- 1.284 ----- 0.623 RESID 39 (K): 1.455 ----- ----- ----- ----- -0.425 RESID 40 (E): 2.341 -0.085 ----- ----- ----- -0.793 RESID 41 (L): -2.270 0.080 ----- 0.225 0.767 0.663 RESID 42 (G): -0.235 ----- ----- ----- ----- -0.147 RESID 43 (K): -0.719 ----- ----- ----- ----- -0.603 RESID 44 (V): 3.140 -0.490 ----- 0.983 0.326 -0.677 RESID 45 (M): -4.210 0.166 ----- ----- ----- 0.869 RESID 46 (R): 1.517 ----- ----- ----- ----- 0.379 RESID 47 (M): 5.464 -0.037 ----- ----- ----- 0.034 RESID 48 (L): -1.564 0.142 ----- -0.802 -1.128 -0.260 RESID 49 (G): 1.314 ----- ----- ----- ----- 0.009 RESID 50 (Q): -1.088 ----- ----- ----- ----- -0.057 RESID 51 (N): 1.489 ----- ----- ----- ----- 0.140 RESID 53 (T): 0.120 ----- ----- ----- ----- 0.386 RESID 55 (E): -1.574 -0.180 ----- ----- ----- 0.416 RESID 56 (E): 1.906 -0.247 ----- ----- ----- 0.114 RESID 57 (L): -2.154 0.222 ----- -0.257 0.813 -0.389 RESID 58 (Q): -0.555 ----- ----- ----- ----- -0.393 RESID 59 (E): -0.642 0.089 ----- ----- ----- -0.906 RESID 60 (M): 3.320 -0.360 ----- ----- ----- -0.648 RESID 61 (I): 1.275 -0.673 ----- 1.907 -1.784 -0.454 RESID 62 (D): -1.299 ----- ----- ----- ----- -0.109 RESID 63 (E): -3.472 -0.085 ----- ----- ----- -0.324 RESID 64 (V): -2.411 0.137 ----- 0.598 0.011 -0.165 RESID 65 (D): -1.081 ----- ----- ----- ----- -0.256 RESID 66 (E): 5.393 -0.204 ----- ----- ----- 0.113 RESID 67 (D): -3.238 ----- ----- ----- ----- -0.415 RESID 68 (G): -0.633 ----- ----- ----- ----- -1.219 RESID 69 (S): 0.605 ----- ----- ----- ----- -0.627 RESID 70 (G): 6.692 ----- ----- ----- ----- 2.502 RESID 71 (T): -7.042 0.187 ----- -1.879 1.883 0.293 RESID 72 (V): 9.180 0.321 ----- ----- -0.617 2.030 RESID 73 (D): 7.379 ----- ----- ----- ----- 0.733 RESID 74 (F): 0.066 ----- ----- ----- ----- -0.824 RESID 75 (D): -1.116 ----- ----- ----- ----- -0.127 RESID 76 (E): -1.000 -0.138 ----- ----- ----- 0.248 RESID 77 (F): 1.751 ----- ----- ----- ----- 0.037 RESID 78 (L): 0.018 -0.502 ----- 0.319 -0.195 0.177 RESID 79 (V): -0.506 -0.343 ----- 0.729 -0.908 -0.498 RESID 80 (M): 3.255 ----- ----- ----- ----- 0.469 RESID 81 (M): 0.330 ----- ----- ----- ----- 0.078 RESID 82 (V): -3.495 0.345 ----- -0.148 0.339 0.663 RESID 83 (R): 1.669 ----- ----- ----- ----- -0.177 RESID 84 (C): -3.309 ----- ----- ----- ----- -0.163 RESID 85 (M): 0.227 ----- ----- ----- ----- 0.068 RESID 86 (K): 1.940 ----- ----- ----- ----- -0.218 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 81 Average Difference: -0.199 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 37 Average Difference: 0.109 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 19 Average Difference: -0.571 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 25 Average Difference: 0.177 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 81 Average Difference: -0.103 +/- 0.595 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 121.677 1.251 RESID 3 (D): HA 4.466 4.466 4.267 0.199 RESID 3 (D): H 8.538 8.538 8.526 0.012 RESID 4 (I): N 119.305 119.305 120.265 -0.960 RESID 4 (I): HA 3.911 3.911 3.808 0.103 RESID 4 (I): CA 63.825 63.825 62.611 1.214 RESID 4 (I): CB 37.641 37.641 38.200 -0.559 RESID 4 (I): H 8.236 8.236 7.833 0.403 RESID 5 (Y): N 120.903 120.903 116.995 3.908 RESID 5 (Y): H 7.618 7.618 6.450 1.168 RESID 6 (K): N 120.946 120.946 121.311 -0.365 RESID 6 (K): H 7.894 7.894 8.374 -0.480 RESID 7 (A): N 120.284 120.284 120.703 -0.419 RESID 7 (A): CB 18.003 18.003 18.348 -0.345 RESID 7 (A): H 7.934 7.934 7.408 0.526 RESID 8 (A): N 119.988 119.988 121.680 -1.692 RESID 8 (A): CB 18.400 18.400 18.348 0.052 RESID 8 (A): H 7.501 7.501 7.624 -0.123 RESID 9 (V): N 119.175 119.175 118.338 0.837 RESID 9 (V): HA 3.560 3.560 3.536 0.024 RESID 9 (V): CA 66.376 66.376 66.158 0.218 RESID 9 (V): CB 31.756 31.756 32.000 -0.243 RESID 9 (V): H 8.077 8.077 7.819 0.258 RESID 10 (E): N 118.387 118.387 117.567 0.820 RESID 10 (E): HA 4.117 4.117 4.038 0.079 RESID 10 (E): H 7.802 7.802 7.598 0.204 RESID 11 (Q): N 114.922 114.922 119.211 -4.289 RESID 11 (Q): H 7.377 7.377 7.478 -0.101 RESID 12 (L): N 120.676 120.676 120.733 -0.057 RESID 12 (L): HA 4.519 4.519 4.696 -0.177 RESID 12 (L): CA 55.203 55.203 53.838 1.365 RESID 12 (L): CB 43.094 43.094 44.758 -1.664 RESID 12 (L): H 7.388 7.388 7.253 0.135 RESID 13 (T): N 113.723 113.723 114.023 -0.300 RESID 13 (T): HA 4.438 4.438 4.601 -0.163 RESID 13 (T): CA 60.944 60.944 59.970 0.974 RESID 13 (T): H 8.875 8.875 8.317 0.558 RESID 14 (E): N 121.739 121.739 122.149 -0.410 RESID 14 (E): H 9.003 9.003 8.985 0.018 RESID 15 (E): N 117.808 117.808 119.112 -1.304 RESID 15 (E): HA 4.078 4.078 4.138 -0.060 RESID 15 (E): H 8.538 8.538 7.767 0.771 RESID 16 (Q): N 119.080 119.080 117.900 1.180 RESID 16 (Q): HA 3.907 3.907 4.289 -0.382 RESID 16 (Q): CA 59.022 59.022 57.995 1.027 RESID 16 (Q): H 7.875 7.875 8.057 -0.182 RESID 17 (K): N 118.934 118.934 121.085 -2.151 RESID 17 (K): H 8.650 8.650 8.075 0.575 RESID 18 (N): HA 4.557 4.557 4.492 0.065 RESID 18 (N): CA 56.041 56.041 55.992 0.049 RESID 18 (N): CB 37.848 37.848 38.478 -0.630 RESID 19 (E): N 123.449 123.449 118.557 4.892 RESID 19 (E): HA 4.182 4.182 4.190 -0.008 RESID 19 (E): CA 60.157 60.157 58.694 1.463 RESID 19 (E): CB 29.385 29.385 30.037 -0.652 RESID 19 (E): H 8.131 8.131 8.378 -0.247 RESID 20 (F): N 117.873 117.873 120.925 -3.052 RESID 20 (F): H 8.645 8.645 8.220 0.425 RESID 21 (K): N 122.555 122.555 118.733 3.822 RESID 21 (K): H 8.781 8.781 8.699 0.082 RESID 22 (A): N 121.657 121.657 121.636 0.021 RESID 22 (A): CB 17.683 17.683 18.157 -0.474 RESID 22 (A): H 7.844 7.844 7.389 0.455 RESID 23 (A): N 119.044 119.044 122.018 -2.974 RESID 23 (A): CB 18.439 18.439 18.419 0.020 RESID 23 (A): H 8.141 8.141 7.599 0.542 RESID 24 (F): N 121.051 121.051 116.517 4.534 RESID 24 (F): H 8.942 8.942 8.076 0.866 RESID 25 (D): N 116.425 116.425 118.107 -1.682 RESID 25 (D): H 8.546 8.546 7.624 0.922 RESID 26 (I): N 119.584 119.584 120.075 -0.491 RESID 26 (I): HA 3.733 3.733 3.865 -0.132 RESID 26 (I): CB 37.861 37.861 38.003 -0.142 RESID 26 (I): H 7.314 7.314 7.098 0.216 RESID 27 (F): N 120.837 120.837 118.377 2.460 RESID 27 (F): H 8.103 8.103 8.443 -0.340 RESID 28 (V): N 107.855 107.855 117.306 -9.451 RESID 28 (V): HA 3.999 3.999 4.541 -0.542 RESID 28 (V): CA 61.754 61.754 59.676 2.078 RESID 28 (V): CB 31.509 31.509 32.230 -0.721 RESID 28 (V): H 7.555 7.555 7.087 0.468 RESID 29 (L): N 125.187 125.187 124.931 0.256 RESID 29 (L): CB 41.403 41.403 40.146 1.257 RESID 29 (L): H 7.229 7.229 7.300 -0.071 RESID 30 (G): N 111.816 111.816 110.425 1.391 RESID 30 (G): H 8.799 8.799 8.027 0.772 RESID 31 (A): N 124.151 124.151 121.531 2.620 RESID 31 (A): CB 19.773 19.773 19.878 -0.105 RESID 31 (A): H 7.946 7.946 7.663 0.283 RESID 32 (E): N 124.621 124.621 120.453 4.168 RESID 32 (E): HA 4.085 4.085 4.282 -0.197 RESID 32 (E): H 9.102 9.102 8.506 0.596 RESID 33 (D): N 115.935 115.935 117.701 -1.766 RESID 33 (D): HA 4.734 4.734 4.737 -0.003 RESID 33 (D): H 8.199 8.199 8.376 -0.177 RESID 34 (G): N 105.713 105.713 108.719 -3.006 RESID 34 (G): H 7.653 7.653 8.285 -0.632 RESID 35 (C): N 113.447 113.447 117.226 -3.779 RESID 35 (C): H 7.621 7.621 7.682 -0.061 RESID 36 (I): N 119.384 119.384 118.747 0.637 RESID 36 (I): HA 3.866 3.866 4.144 -0.278 RESID 36 (I): CB 39.464 39.464 40.926 -1.462 RESID 36 (I): H 8.793 8.793 7.928 0.865 RESID 37 (S): N 125.951 125.951 118.098 7.853 RESID 37 (S): H 9.421 9.421 8.635 0.786 RESID 38 (T): N 112.286 112.286 114.357 -2.071 RESID 38 (T): HA 3.726 3.726 3.718 0.008 RESID 38 (T): CA 66.708 66.708 64.750 1.958 RESID 38 (T): H 8.816 8.816 7.795 1.021 RESID 39 (K): N 122.672 122.672 122.304 0.368 RESID 39 (K): H 8.016 8.016 8.413 -0.397 RESID 40 (E): N 119.098 119.098 116.400 2.698 RESID 40 (E): HA 4.184 4.184 4.250 -0.066 RESID 40 (E): H 7.705 7.705 8.509 -0.804 RESID 41 (L): N 119.205 119.205 121.457 -2.252 RESID 41 (L): HA 4.110 4.110 4.051 0.059 RESID 41 (L): CA 57.688 57.688 57.837 -0.149 RESID 41 (L): CB 42.510 42.510 41.555 0.955 RESID 41 (L): H 8.356 8.356 7.660 0.696 RESID 42 (G): N 105.741 105.741 105.552 0.189 RESID 42 (G): H 8.422 8.422 8.524 -0.102 RESID 43 (K): N 120.666 120.666 121.152 -0.486 RESID 43 (K): H 7.265 7.265 7.831 -0.566 RESID 44 (V): N 119.328 119.328 116.445 2.883 RESID 44 (V): HA 3.456 3.456 3.927 -0.471 RESID 44 (V): CA 66.387 66.387 65.034 1.353 RESID 44 (V): CB 31.636 31.636 31.423 0.213 RESID 44 (V): H 7.488 7.488 8.088 -0.600 RESID 45 (M): N 116.122 116.122 120.936 -4.814 RESID 45 (M): HA 4.171 4.171 3.931 0.240 RESID 45 (M): H 8.357 8.357 7.437 0.920 RESID 46 (R): N 118.799 118.799 117.333 1.466 RESID 46 (R): H 8.115 8.115 7.722 0.393 RESID 47 (M): N 122.183 122.183 116.623 5.560 RESID 47 (M): HA 4.233 4.233 4.261 -0.028 RESID 47 (M): H 7.866 7.866 7.826 0.040 RESID 48 (L): N 117.213 117.213 118.679 -1.466 RESID 48 (L): HA 4.357 4.357 4.200 0.157 RESID 48 (L): CA 54.678 54.678 55.562 -0.884 RESID 48 (L): CB 41.627 41.627 42.732 -1.105 RESID 48 (L): H 7.499 7.499 7.752 -0.253 RESID 49 (G): N 107.154 107.154 105.446 1.708 RESID 49 (G): H 7.841 7.841 7.855 -0.014 RESID 50 (Q): N 118.411 118.411 119.597 -1.186 RESID 50 (Q): H 8.014 8.014 7.991 0.023 RESID 51 (N): N 116.615 116.615 116.908 -0.293 RESID 51 (N): H 8.716 8.716 8.530 0.186 RESID 53 (T): N 113.821 113.821 113.236 0.585 RESID 53 (T): H 8.801 8.801 8.354 0.447 RESID 55 (E): N 117.313 117.313 119.172 -1.859 RESID 55 (E): HA 4.022 4.022 4.221 -0.199 RESID 55 (E): H 8.751 8.751 8.474 0.277 RESID 56 (E): N 121.618 121.618 118.400 3.218 RESID 56 (E): HA 3.998 3.998 4.304 -0.306 RESID 56 (E): H 7.803 7.803 7.554 0.249 RESID 57 (L): N 119.131 119.131 120.727 -1.596 RESID 57 (L): HA 4.048 4.048 3.779 0.269 RESID 57 (L): CA 57.847 57.847 58.674 -0.827 RESID 57 (L): CB 42.643 42.643 41.725 0.918 RESID 57 (L): H 8.179 8.179 8.687 -0.508 RESID 58 (Q): N 117.777 117.777 117.329 0.448 RESID 58 (Q): H 7.945 7.945 8.252 -0.307 RESID 59 (E): N 119.087 119.087 120.224 -1.137 RESID 59 (E): HA 4.047 4.047 3.940 0.107 RESID 59 (E): H 7.887 7.887 8.814 -0.927 RESID 60 (M): N 117.618 117.618 114.529 3.089 RESID 60 (M): HA 3.921 3.921 4.206 -0.285 RESID 60 (M): H 7.702 7.702 8.211 -0.509 RESID 61 (I): N 118.070 118.070 116.975 1.095 RESID 61 (I): HA 3.347 3.347 3.986 -0.639 RESID 61 (I): CA 64.857 64.857 62.988 1.869 RESID 61 (I): CB 37.414 37.414 39.236 -1.822 RESID 61 (I): H 7.358 7.358 7.761 -0.403 RESID 62 (D): N 119.384 119.384 120.927 -1.543 RESID 62 (D): H 8.683 8.683 8.863 -0.180 RESID 63 (E): N 115.866 115.866 118.716 -2.850 RESID 63 (E): HA 4.030 4.030 4.144 -0.114 RESID 63 (E): H 7.612 7.612 8.054 -0.442 RESID 64 (V): N 107.501 107.501 112.284 -4.783 RESID 64 (V): HA 4.545 4.545 4.359 0.186 RESID 64 (V): CA 61.051 61.051 60.063 0.988 RESID 64 (V): CB 32.382 32.382 31.052 1.330 RESID 64 (V): H 7.239 7.239 7.299 -0.060 RESID 65 (D): N 121.745 121.745 122.056 -0.311 RESID 65 (D): H 7.584 7.584 7.854 -0.270 RESID 66 (E): N 128.227 128.227 119.412 8.815 RESID 66 (E): HA 4.186 4.186 4.108 0.078 RESID 66 (E): H 8.633 8.633 8.381 0.252 RESID 67 (D): N 114.509 114.509 119.127 -4.618 RESID 67 (D): H 7.967 7.967 8.127 -0.160 RESID 68 (G): N 108.897 108.897 109.835 -0.938 RESID 68 (G): H 7.765 7.765 8.675 -0.910 RESID 69 (S): N 116.480 116.480 117.172 -0.692 RESID 69 (S): H 8.452 8.452 8.988 -0.536 RESID 70 (G): N 116.525 116.525 110.816 5.709 RESID 70 (G): H 10.847 10.847 8.237 2.610 RESID 71 (T): N 107.688 107.688 114.991 -7.303 RESID 71 (T): HA 4.914 4.914 5.073 -0.159 RESID 71 (T): CA 58.346 58.346 59.933 -1.587 RESID 71 (T): CB 73.760 73.760 71.479 2.281 RESID 71 (T): H 7.664 7.664 7.412 0.252 RESID 72 (V): N 126.813 126.813 122.465 4.348 RESID 72 (V): HA 5.085 5.085 4.565 0.520 RESID 72 (V): CB 33.580 33.580 33.623 -0.043 RESID 72 (V): H 9.792 9.792 7.906 1.886 RESID 73 (D): N 128.665 128.665 120.254 8.411 RESID 73 (D): H 8.746 8.746 8.041 0.705 RESID 74 (F): N 118.267 118.267 118.682 -0.415 RESID 74 (F): H 8.577 8.577 9.505 -0.928 RESID 75 (D): N 117.261 117.261 118.841 -1.580 RESID 75 (D): H 7.654 7.654 7.541 0.113 RESID 76 (E): N 120.396 120.396 120.802 -0.406 RESID 76 (E): HA 4.027 4.027 4.109 -0.082 RESID 76 (E): H 8.169 8.169 7.851 0.318 RESID 77 (F): N 122.823 122.823 121.149 1.674 RESID 77 (F): H 8.984 8.984 9.137 -0.153 RESID 78 (L): N 118.595 118.595 118.435 0.160 RESID 78 (L): HA 3.287 3.287 3.717 -0.430 RESID 78 (L): CA 58.115 58.115 57.853 0.262 RESID 78 (L): CB 41.353 41.353 41.489 -0.136 RESID 78 (L): H 7.950 7.950 7.705 0.245 RESID 79 (V): N 118.101 118.101 118.796 -0.695 RESID 79 (V): HA 3.248 3.248 3.577 -0.329 RESID 79 (V): CA 66.900 66.900 66.867 0.033 RESID 79 (V): CB 30.899 30.899 31.426 -0.527 RESID 79 (V): H 6.947 6.947 7.492 -0.545 RESID 80 (M): N 119.853 119.853 117.093 2.760 RESID 80 (M): H 7.952 7.952 7.598 0.354 RESID 81 (M): N 117.448 117.448 116.288 1.160 RESID 81 (M): H 8.110 8.110 8.037 0.073 RESID 82 (V): N 117.627 117.627 120.398 -2.771 RESID 82 (V): HA 3.962 3.962 3.638 0.324 RESID 82 (V): CA 66.067 66.067 66.328 -0.261 RESID 82 (V): CB 31.142 31.142 30.948 0.194 RESID 82 (V): H 8.183 8.183 7.486 0.697 RESID 83 (R): N 120.495 120.495 119.175 1.320 RESID 83 (R): H 8.169 8.169 8.251 -0.082 RESID 84 (C): N 113.519 113.519 116.795 -3.276 RESID 84 (C): H 7.507 7.507 7.664 -0.157 RESID 85 (M): N 120.618 120.618 120.165 0.453 RESID 85 (M): H 7.661 7.661 7.489 0.172 RESID 86 (K): N 120.147 120.147 118.251 1.896 RESID 86 (K): H 7.779 7.779 8.017 -0.238 N HA C CA CB H RESID 4 (I): -0.960 0.103 ----- 1.214 -0.559 0.403 RESID 5 (Y): 3.908 ----- ----- ----- ----- 1.168 RESID 6 (K): -0.365 ----- ----- ----- ----- -0.480 RESID 7 (A): -0.419 ----- ----- ----- -0.345 0.526 RESID 8 (A): -1.692 ----- ----- ----- 0.052 -0.123 RESID 9 (V): 0.837 0.024 ----- 0.218 -0.243 0.258 RESID 10 (E): 0.820 0.079 ----- ----- ----- 0.204 RESID 11 (Q): -4.289 ----- ----- ----- ----- -0.101 RESID 12 (L): -0.057 -0.177 ----- 1.365 -1.664 0.135 RESID 13 (T): -0.300 -0.163 ----- 0.974 ----- 0.558 RESID 14 (E): -0.410 ----- ----- ----- ----- 0.018 RESID 15 (E): -1.304 -0.060 ----- ----- ----- 0.771 RESID 16 (Q): 1.180 -0.382 ----- 1.027 ----- -0.182 RESID 17 (K): -2.151 ----- ----- ----- ----- 0.575 RESID 18 (N): ----- 0.065 ----- 0.049 -0.630 ----- RESID 19 (E): 4.892 -0.008 ----- 1.463 -0.652 -0.247 RESID 20 (F): -3.052 ----- ----- ----- ----- 0.425 RESID 21 (K): 3.822 ----- ----- ----- ----- 0.082 RESID 22 (A): 0.021 ----- ----- ----- -0.474 0.455 RESID 23 (A): -2.974 ----- ----- ----- 0.020 0.542 RESID 24 (F): 4.534 ----- ----- ----- ----- 0.866 RESID 25 (D): -1.682 ----- ----- ----- ----- 0.922 RESID 26 (I): -0.491 -0.132 ----- ----- -0.142 0.216 RESID 27 (F): 2.460 ----- ----- ----- ----- -0.340 RESID 28 (V): -9.451 -0.542 ----- 2.078 -0.721 0.468 RESID 29 (L): 0.256 ----- ----- ----- 1.257 -0.071 RESID 30 (G): 1.391 ----- ----- ----- ----- 0.772 RESID 31 (A): 2.620 ----- ----- ----- -0.105 0.283 RESID 32 (E): 4.168 -0.197 ----- ----- ----- 0.596 RESID 33 (D): -1.766 -0.003 ----- ----- ----- -0.177 RESID 34 (G): -3.006 ----- ----- ----- ----- -0.632 RESID 35 (C): -3.779 ----- ----- ----- ----- -0.061 RESID 36 (I): 0.637 -0.278 ----- ----- -1.462 0.865 RESID 37 (S): 7.853 ----- ----- ----- ----- 0.786 RESID 38 (T): -2.071 0.008 ----- 1.958 ----- 1.021 RESID 39 (K): 0.368 ----- ----- ----- ----- -0.397 RESID 40 (E): 2.698 -0.066 ----- ----- ----- -0.804 RESID 41 (L): -2.252 0.059 ----- -0.149 0.955 0.696 RESID 42 (G): 0.189 ----- ----- ----- ----- -0.102 RESID 43 (K): -0.486 ----- ----- ----- ----- -0.566 RESID 44 (V): 2.883 -0.471 ----- 1.353 0.213 -0.600 RESID 45 (M): -4.814 0.240 ----- ----- ----- 0.920 RESID 46 (R): 1.466 ----- ----- ----- ----- 0.393 RESID 47 (M): 5.560 -0.028 ----- ----- ----- 0.040 RESID 48 (L): -1.466 0.157 ----- -0.884 -1.105 -0.253 RESID 49 (G): 1.708 ----- ----- ----- ----- -0.014 RESID 50 (Q): -1.186 ----- ----- ----- ----- 0.023 RESID 51 (N): -0.293 ----- ----- ----- ----- 0.186 RESID 53 (T): 0.585 ----- ----- ----- ----- 0.447 RESID 55 (E): -1.859 -0.199 ----- ----- ----- 0.277 RESID 56 (E): 3.218 -0.306 ----- ----- ----- 0.249 RESID 57 (L): -1.596 0.269 ----- -0.827 0.918 -0.508 RESID 58 (Q): 0.448 ----- ----- ----- ----- -0.307 RESID 59 (E): -1.137 0.107 ----- ----- ----- -0.927 RESID 60 (M): 3.089 -0.285 ----- ----- ----- -0.509 RESID 61 (I): 1.095 -0.639 ----- 1.869 -1.822 -0.403 RESID 62 (D): -1.543 ----- ----- ----- ----- -0.180 RESID 63 (E): -2.850 -0.114 ----- ----- ----- -0.442 RESID 64 (V): -4.783 0.186 ----- 0.988 1.330 -0.060 RESID 65 (D): -0.311 ----- ----- ----- ----- -0.270 RESID 66 (E): 8.815 0.078 ----- ----- ----- 0.252 RESID 67 (D): -4.618 ----- ----- ----- ----- -0.160 RESID 68 (G): -0.938 ----- ----- ----- ----- -0.910 RESID 69 (S): -0.692 ----- ----- ----- ----- -0.536 RESID 70 (G): 5.709 ----- ----- ----- ----- 2.610 RESID 71 (T): -7.303 -0.159 ----- -1.587 2.281 0.252 RESID 72 (V): 4.348 0.520 ----- ----- -0.043 1.886 RESID 73 (D): 8.411 ----- ----- ----- ----- 0.705 RESID 74 (F): -0.415 ----- ----- ----- ----- -0.928 RESID 75 (D): -1.580 ----- ----- ----- ----- 0.113 RESID 76 (E): -0.406 -0.082 ----- ----- ----- 0.318 RESID 77 (F): 1.674 ----- ----- ----- ----- -0.153 RESID 78 (L): 0.160 -0.430 ----- 0.262 -0.136 0.245 RESID 79 (V): -0.695 -0.329 ----- 0.033 -0.527 -0.545 RESID 80 (M): 2.760 ----- ----- ----- ----- 0.354 RESID 81 (M): 1.160 ----- ----- ----- ----- 0.073 RESID 82 (V): -2.771 0.324 ----- -0.261 0.194 0.697 RESID 83 (R): 1.320 ----- ----- ----- ----- -0.082 RESID 84 (C): -3.276 ----- ----- ----- ----- -0.157 RESID 85 (M): 0.453 ----- ----- ----- ----- 0.172 RESID 86 (K): 1.896 ----- ----- ----- ----- -0.238 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 81 Average Difference: -0.163 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 37 Average Difference: 0.071 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 19 Average Difference: -0.586 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 25 Average Difference: 0.136 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 81 Average Difference: -0.140 +/- 0.592 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 122.004 0.924 RESID 3 (D): HA 4.466 4.466 4.898 -0.432 RESID 3 (D): H 8.538 8.538 8.632 -0.094 RESID 4 (I): N 119.305 119.305 120.355 -1.050 RESID 4 (I): HA 3.911 3.911 3.785 0.126 RESID 4 (I): CA 63.825 63.825 62.620 1.205 RESID 4 (I): CB 37.641 37.641 37.995 -0.354 RESID 4 (I): H 8.236 8.236 8.141 0.095 RESID 5 (Y): N 120.903 120.903 119.291 1.612 RESID 5 (Y): H 7.618 7.618 7.506 0.112 RESID 6 (K): N 120.946 120.946 120.663 0.283 RESID 6 (K): H 7.894 7.894 8.665 -0.771 RESID 7 (A): N 120.284 120.284 120.485 -0.201 RESID 7 (A): CB 18.003 18.003 18.335 -0.333 RESID 7 (A): H 7.934 7.934 7.546 0.388 RESID 8 (A): N 119.988 119.988 121.585 -1.597 RESID 8 (A): CB 18.400 18.400 18.392 0.008 RESID 8 (A): H 7.501 7.501 7.614 -0.113 RESID 9 (V): N 119.175 119.175 118.276 0.899 RESID 9 (V): HA 3.560 3.560 3.693 -0.133 RESID 9 (V): CA 66.376 66.376 65.332 1.044 RESID 9 (V): CB 31.756 31.756 31.362 0.394 RESID 9 (V): H 8.077 8.077 7.934 0.143 RESID 10 (E): N 118.387 118.387 118.508 -0.121 RESID 10 (E): HA 4.117 4.117 4.074 0.043 RESID 10 (E): H 7.802 7.802 7.587 0.215 RESID 11 (Q): N 114.922 114.922 117.963 -3.041 RESID 11 (Q): H 7.377 7.377 7.472 -0.095 RESID 12 (L): N 120.676 120.676 121.683 -1.007 RESID 12 (L): HA 4.519 4.519 4.507 0.012 RESID 12 (L): CA 55.203 55.203 53.733 1.470 RESID 12 (L): CB 43.094 43.094 44.576 -1.482 RESID 12 (L): H 7.388 7.388 7.240 0.148 RESID 13 (T): N 113.723 113.723 113.801 -0.078 RESID 13 (T): HA 4.438 4.438 4.510 -0.072 RESID 13 (T): CA 60.944 60.944 60.081 0.863 RESID 13 (T): H 8.875 8.875 8.230 0.645 RESID 14 (E): N 121.739 121.739 122.239 -0.500 RESID 14 (E): H 9.003 9.003 8.906 0.097 RESID 15 (E): N 117.808 117.808 119.548 -1.740 RESID 15 (E): HA 4.078 4.078 4.094 -0.016 RESID 15 (E): H 8.538 8.538 7.690 0.848 RESID 16 (Q): N 119.080 119.080 117.808 1.272 RESID 16 (Q): HA 3.907 3.907 4.233 -0.326 RESID 16 (Q): CA 59.022 59.022 57.631 1.391 RESID 16 (Q): H 7.875 7.875 7.887 -0.012 RESID 17 (K): N 118.934 118.934 120.783 -1.849 RESID 17 (K): H 8.650 8.650 7.890 0.760 RESID 18 (N): HA 4.557 4.557 4.477 0.080 RESID 18 (N): CA 56.041 56.041 56.003 0.038 RESID 18 (N): CB 37.848 37.848 38.459 -0.611 RESID 19 (E): N 123.449 123.449 117.510 5.939 RESID 19 (E): HA 4.182 4.182 4.254 -0.072 RESID 19 (E): CA 60.157 60.157 58.356 1.801 RESID 19 (E): CB 29.385 29.385 30.346 -0.961 RESID 19 (E): H 8.131 8.131 8.374 -0.243 RESID 20 (F): N 117.873 117.873 119.707 -1.834 RESID 20 (F): H 8.645 8.645 8.188 0.457 RESID 21 (K): N 122.555 122.555 119.941 2.614 RESID 21 (K): H 8.781 8.781 8.906 -0.125 RESID 22 (A): N 121.657 121.657 122.163 -0.506 RESID 22 (A): CB 17.683 17.683 18.170 -0.487 RESID 22 (A): H 7.844 7.844 7.214 0.630 RESID 23 (A): N 119.044 119.044 121.496 -2.452 RESID 23 (A): CB 18.439 18.439 18.330 0.109 RESID 23 (A): H 8.141 8.141 7.617 0.524 RESID 24 (F): N 121.051 121.051 114.507 6.544 RESID 24 (F): H 8.942 8.942 7.832 1.110 RESID 25 (D): N 116.425 116.425 118.334 -1.909 RESID 25 (D): H 8.546 8.546 7.332 1.214 RESID 26 (I): N 119.584 119.584 120.722 -1.138 RESID 26 (I): HA 3.733 3.733 3.790 -0.057 RESID 26 (I): CB 37.861 37.861 38.238 -0.377 RESID 26 (I): H 7.314 7.314 7.437 -0.123 RESID 27 (F): N 120.837 120.837 118.209 2.628 RESID 27 (F): H 8.103 8.103 8.593 -0.490 RESID 28 (V): N 107.855 107.855 118.953 -11.098 RESID 28 (V): HA 3.999 3.999 4.490 -0.491 RESID 28 (V): CA 61.754 61.754 60.444 1.310 RESID 28 (V): CB 31.509 31.509 32.480 -0.971 RESID 28 (V): H 7.555 7.555 7.189 0.366 RESID 29 (L): N 125.187 125.187 124.302 0.885 RESID 29 (L): CB 41.403 41.403 40.834 0.569 RESID 29 (L): H 7.229 7.229 7.283 -0.054 RESID 30 (G): N 111.816 111.816 111.364 0.452 RESID 30 (G): H 8.799 8.799 7.983 0.816 RESID 31 (A): N 124.151 124.151 122.647 1.504 RESID 31 (A): CB 19.773 19.773 19.854 -0.081 RESID 31 (A): H 7.946 7.946 7.691 0.255 RESID 32 (E): N 124.621 124.621 120.532 4.089 RESID 32 (E): HA 4.085 4.085 4.250 -0.165 RESID 32 (E): H 9.102 9.102 8.873 0.229 RESID 33 (D): N 115.935 115.935 118.011 -2.076 RESID 33 (D): HA 4.734 4.734 4.742 -0.008 RESID 33 (D): H 8.199 8.199 8.307 -0.108 RESID 34 (G): N 105.713 105.713 110.159 -4.446 RESID 34 (G): H 7.653 7.653 8.299 -0.646 RESID 35 (C): N 113.447 113.447 116.286 -2.839 RESID 35 (C): H 7.621 7.621 7.731 -0.110 RESID 36 (I): N 119.384 119.384 117.520 1.864 RESID 36 (I): HA 3.866 3.866 4.415 -0.549 RESID 36 (I): CB 39.464 39.464 41.574 -2.110 RESID 36 (I): H 8.793 8.793 7.765 1.028 RESID 37 (S): N 125.951 125.951 117.926 8.025 RESID 37 (S): H 9.421 9.421 8.898 0.523 RESID 38 (T): N 112.286 112.286 116.926 -4.640 RESID 38 (T): HA 3.726 3.726 3.689 0.037 RESID 38 (T): CA 66.708 66.708 66.035 0.673 RESID 38 (T): H 8.816 8.816 8.344 0.472 RESID 39 (K): N 122.672 122.672 121.969 0.703 RESID 39 (K): H 8.016 8.016 8.321 -0.305 RESID 40 (E): N 119.098 119.098 116.493 2.605 RESID 40 (E): HA 4.184 4.184 4.216 -0.032 RESID 40 (E): H 7.705 7.705 8.527 -0.822 RESID 41 (L): N 119.205 119.205 121.428 -2.223 RESID 41 (L): HA 4.110 4.110 4.071 0.039 RESID 41 (L): CA 57.688 57.688 58.249 -0.561 RESID 41 (L): CB 42.510 42.510 41.518 0.992 RESID 41 (L): H 8.356 8.356 8.023 0.333 RESID 42 (G): N 105.741 105.741 105.563 0.178 RESID 42 (G): H 8.422 8.422 8.580 -0.158 RESID 43 (K): N 120.666 120.666 120.943 -0.277 RESID 43 (K): H 7.265 7.265 7.909 -0.644 RESID 44 (V): N 119.328 119.328 116.141 3.187 RESID 44 (V): HA 3.456 3.456 3.890 -0.434 RESID 44 (V): CA 66.387 66.387 65.588 0.799 RESID 44 (V): CB 31.636 31.636 31.801 -0.165 RESID 44 (V): H 7.488 7.488 8.095 -0.607 RESID 45 (M): N 116.122 116.122 119.877 -3.755 RESID 45 (M): HA 4.171 4.171 4.029 0.142 RESID 45 (M): H 8.357 8.357 7.455 0.902 RESID 46 (R): N 118.799 118.799 117.370 1.429 RESID 46 (R): H 8.115 8.115 7.782 0.333 RESID 47 (M): N 122.183 122.183 117.172 5.011 RESID 47 (M): HA 4.233 4.233 4.287 -0.054 RESID 47 (M): H 7.866 7.866 7.788 0.078 RESID 48 (L): N 117.213 117.213 118.763 -1.550 RESID 48 (L): HA 4.357 4.357 4.198 0.159 RESID 48 (L): CA 54.678 54.678 55.847 -1.169 RESID 48 (L): CB 41.627 41.627 42.700 -1.073 RESID 48 (L): H 7.499 7.499 7.926 -0.427 RESID 49 (G): N 107.154 107.154 105.185 1.969 RESID 49 (G): H 7.841 7.841 7.828 0.013 RESID 50 (Q): N 118.411 118.411 117.450 0.961 RESID 50 (Q): H 8.014 8.014 8.129 -0.115 RESID 51 (N): N 116.615 116.615 114.606 2.009 RESID 51 (N): H 8.716 8.716 8.519 0.197 RESID 53 (T): N 113.821 113.821 113.266 0.555 RESID 53 (T): H 8.801 8.801 8.308 0.493 RESID 55 (E): N 117.313 117.313 117.363 -0.050 RESID 55 (E): HA 4.022 4.022 4.141 -0.119 RESID 55 (E): H 8.751 8.751 8.612 0.139 RESID 56 (E): N 121.618 121.618 118.928 2.690 RESID 56 (E): HA 3.998 3.998 4.283 -0.285 RESID 56 (E): H 7.803 7.803 7.465 0.338 RESID 57 (L): N 119.131 119.131 121.936 -2.805 RESID 57 (L): HA 4.048 4.048 3.971 0.077 RESID 57 (L): CA 57.847 57.847 57.703 0.144 RESID 57 (L): CB 42.643 42.643 41.390 1.253 RESID 57 (L): H 8.179 8.179 8.585 -0.406 RESID 58 (Q): N 117.777 117.777 118.161 -0.384 RESID 58 (Q): H 7.945 7.945 8.206 -0.261 RESID 59 (E): N 119.087 119.087 120.528 -1.441 RESID 59 (E): HA 4.047 4.047 3.944 0.103 RESID 59 (E): H 7.887 7.887 8.829 -0.942 RESID 60 (M): N 117.618 117.618 114.497 3.121 RESID 60 (M): HA 3.921 3.921 4.146 -0.225 RESID 60 (M): H 7.702 7.702 8.096 -0.394 RESID 61 (I): N 118.070 118.070 116.447 1.623 RESID 61 (I): HA 3.347 3.347 3.784 -0.437 RESID 61 (I): CA 64.857 64.857 63.009 1.848 RESID 61 (I): CB 37.414 37.414 38.966 -1.552 RESID 61 (I): H 7.358 7.358 7.732 -0.374 RESID 62 (D): N 119.384 119.384 120.590 -1.206 RESID 62 (D): H 8.683 8.683 8.830 -0.147 RESID 63 (E): N 115.866 115.866 119.391 -3.525 RESID 63 (E): HA 4.030 4.030 4.130 -0.100 RESID 63 (E): H 7.612 7.612 7.749 -0.137 RESID 64 (V): N 107.501 107.501 108.681 -1.180 RESID 64 (V): HA 4.545 4.545 4.413 0.132 RESID 64 (V): CA 61.051 61.051 60.403 0.648 RESID 64 (V): CB 32.382 32.382 32.030 0.352 RESID 64 (V): H 7.239 7.239 7.246 -0.007 RESID 65 (D): N 121.745 121.745 122.330 -0.585 RESID 65 (D): H 7.584 7.584 7.867 -0.283 RESID 66 (E): N 128.227 128.227 122.690 5.537 RESID 66 (E): HA 4.186 4.186 4.344 -0.158 RESID 66 (E): H 8.633 8.633 8.606 0.027 RESID 67 (D): N 114.509 114.509 117.863 -3.354 RESID 67 (D): H 7.967 7.967 8.243 -0.276 RESID 68 (G): N 108.897 108.897 108.369 0.528 RESID 68 (G): H 7.765 7.765 8.698 -0.933 RESID 69 (S): N 116.480 116.480 118.539 -2.059 RESID 69 (S): H 8.452 8.452 8.431 0.021 RESID 70 (G): N 116.525 116.525 107.677 8.848 RESID 70 (G): H 10.847 10.847 8.284 2.563 RESID 71 (T): N 107.688 107.688 112.308 -4.620 RESID 71 (T): HA 4.914 4.914 4.647 0.267 RESID 71 (T): CA 58.346 58.346 59.719 -1.373 RESID 71 (T): CB 73.760 73.760 71.210 2.550 RESID 71 (T): H 7.664 7.664 7.423 0.241 RESID 72 (V): N 126.813 126.813 121.304 5.509 RESID 72 (V): HA 5.085 5.085 4.441 0.644 RESID 72 (V): CB 33.580 33.580 34.411 -0.831 RESID 72 (V): H 9.792 9.792 7.981 1.811 RESID 73 (D): N 128.665 128.665 122.052 6.613 RESID 73 (D): H 8.746 8.746 8.001 0.745 RESID 74 (F): N 118.267 118.267 117.101 1.166 RESID 74 (F): H 8.577 8.577 9.405 -0.828 RESID 75 (D): N 117.261 117.261 118.807 -1.546 RESID 75 (D): H 7.654 7.654 8.551 -0.897 RESID 76 (E): N 120.396 120.396 121.503 -1.107 RESID 76 (E): HA 4.027 4.027 4.179 -0.152 RESID 76 (E): H 8.169 8.169 9.488 -1.319 RESID 77 (F): N 122.823 122.823 120.403 2.420 RESID 77 (F): H 8.984 8.984 8.650 0.334 RESID 78 (L): N 118.595 118.595 119.839 -1.244 RESID 78 (L): HA 3.287 3.287 4.721 -1.434 RESID 78 (L): CA 58.115 58.115 58.392 -0.278 RESID 78 (L): CB 41.353 41.353 42.162 -0.809 RESID 78 (L): H 7.950 7.950 8.149 -0.199 RESID 79 (V): N 118.101 118.101 118.551 -0.450 RESID 79 (V): HA 3.248 3.248 3.829 -0.581 RESID 79 (V): CA 66.900 66.900 65.880 1.020 RESID 79 (V): CB 30.899 30.899 31.411 -0.512 RESID 79 (V): H 6.947 6.947 7.769 -0.822 RESID 80 (M): N 119.853 119.853 117.902 1.951 RESID 80 (M): H 7.952 7.952 8.392 -0.440 RESID 81 (M): N 117.448 117.448 117.325 0.123 RESID 81 (M): H 8.110 8.110 8.070 0.040 RESID 82 (V): N 117.627 117.627 121.857 -4.230 RESID 82 (V): HA 3.962 3.962 3.647 0.315 RESID 82 (V): CA 66.067 66.067 66.359 -0.292 RESID 82 (V): CB 31.142 31.142 31.471 -0.329 RESID 82 (V): H 8.183 8.183 7.660 0.523 RESID 83 (R): N 120.495 120.495 117.782 2.713 RESID 83 (R): H 8.169 8.169 8.348 -0.179 RESID 84 (C): N 113.519 113.519 117.457 -3.938 RESID 84 (C): H 7.507 7.507 7.786 -0.279 RESID 85 (M): N 120.618 120.618 121.382 -0.764 RESID 85 (M): H 7.661 7.661 7.637 0.024 RESID 86 (K): N 120.147 120.147 118.152 1.995 RESID 86 (K): H 7.779 7.779 8.131 -0.352 N HA C CA CB H RESID 4 (I): -1.050 0.126 ----- 1.205 -0.354 0.095 RESID 5 (Y): 1.612 ----- ----- ----- ----- 0.112 RESID 6 (K): 0.283 ----- ----- ----- ----- -0.771 RESID 7 (A): -0.201 ----- ----- ----- -0.333 0.388 RESID 8 (A): -1.597 ----- ----- ----- 0.008 -0.113 RESID 9 (V): 0.899 -0.133 ----- 1.044 0.394 0.143 RESID 10 (E): -0.121 0.043 ----- ----- ----- 0.215 RESID 11 (Q): -3.041 ----- ----- ----- ----- -0.095 RESID 12 (L): -1.007 0.012 ----- 1.470 -1.482 0.148 RESID 13 (T): -0.078 -0.072 ----- 0.863 ----- 0.645 RESID 14 (E): -0.500 ----- ----- ----- ----- 0.097 RESID 15 (E): -1.740 -0.016 ----- ----- ----- 0.848 RESID 16 (Q): 1.272 -0.326 ----- 1.391 ----- -0.012 RESID 17 (K): -1.849 ----- ----- ----- ----- 0.760 RESID 18 (N): ----- 0.080 ----- 0.038 -0.611 ----- RESID 19 (E): 5.939 -0.072 ----- 1.801 -0.961 -0.243 RESID 20 (F): -1.834 ----- ----- ----- ----- 0.457 RESID 21 (K): 2.614 ----- ----- ----- ----- -0.125 RESID 22 (A): -0.506 ----- ----- ----- -0.487 0.630 RESID 23 (A): -2.452 ----- ----- ----- 0.109 0.524 RESID 24 (F): 6.544 ----- ----- ----- ----- 1.110 RESID 25 (D): -1.909 ----- ----- ----- ----- 1.214 RESID 26 (I): -1.138 -0.057 ----- ----- -0.377 -0.123 RESID 27 (F): 2.628 ----- ----- ----- ----- -0.490 RESID 28 (V): -11.098 -0.491 ----- 1.310 -0.971 0.366 RESID 29 (L): 0.885 ----- ----- ----- 0.569 -0.054 RESID 30 (G): 0.452 ----- ----- ----- ----- 0.816 RESID 31 (A): 1.504 ----- ----- ----- -0.081 0.255 RESID 32 (E): 4.089 -0.165 ----- ----- ----- 0.229 RESID 33 (D): -2.076 -0.008 ----- ----- ----- -0.108 RESID 34 (G): -4.446 ----- ----- ----- ----- -0.646 RESID 35 (C): -2.839 ----- ----- ----- ----- -0.110 RESID 36 (I): 1.864 -0.549 ----- ----- -2.110 1.028 RESID 37 (S): 8.025 ----- ----- ----- ----- 0.523 RESID 38 (T): -4.640 0.037 ----- 0.673 ----- 0.472 RESID 39 (K): 0.703 ----- ----- ----- ----- -0.305 RESID 40 (E): 2.605 -0.032 ----- ----- ----- -0.822 RESID 41 (L): -2.223 0.039 ----- -0.561 0.992 0.333 RESID 42 (G): 0.178 ----- ----- ----- ----- -0.158 RESID 43 (K): -0.277 ----- ----- ----- ----- -0.644 RESID 44 (V): 3.187 -0.434 ----- 0.799 -0.165 -0.607 RESID 45 (M): -3.755 0.142 ----- ----- ----- 0.902 RESID 46 (R): 1.429 ----- ----- ----- ----- 0.333 RESID 47 (M): 5.011 -0.054 ----- ----- ----- 0.078 RESID 48 (L): -1.550 0.159 ----- -1.169 -1.073 -0.427 RESID 49 (G): 1.969 ----- ----- ----- ----- 0.013 RESID 50 (Q): 0.961 ----- ----- ----- ----- -0.115 RESID 51 (N): 2.009 ----- ----- ----- ----- 0.197 RESID 53 (T): 0.555 ----- ----- ----- ----- 0.493 RESID 55 (E): -0.050 -0.119 ----- ----- ----- 0.139 RESID 56 (E): 2.690 -0.285 ----- ----- ----- 0.338 RESID 57 (L): -2.805 0.077 ----- 0.144 1.253 -0.406 RESID 58 (Q): -0.384 ----- ----- ----- ----- -0.261 RESID 59 (E): -1.441 0.103 ----- ----- ----- -0.942 RESID 60 (M): 3.121 -0.225 ----- ----- ----- -0.394 RESID 61 (I): 1.623 -0.437 ----- 1.848 -1.552 -0.374 RESID 62 (D): -1.206 ----- ----- ----- ----- -0.147 RESID 63 (E): -3.525 -0.100 ----- ----- ----- -0.137 RESID 64 (V): -1.180 0.132 ----- 0.648 0.352 -0.007 RESID 65 (D): -0.585 ----- ----- ----- ----- -0.283 RESID 66 (E): 5.537 -0.158 ----- ----- ----- 0.027 RESID 67 (D): -3.354 ----- ----- ----- ----- -0.276 RESID 68 (G): 0.528 ----- ----- ----- ----- -0.933 RESID 69 (S): -2.059 ----- ----- ----- ----- 0.021 RESID 70 (G): 8.848 ----- ----- ----- ----- 2.563 RESID 71 (T): -4.620 0.267 ----- -1.373 2.550 0.241 RESID 72 (V): 5.509 0.644 ----- ----- -0.831 1.811 RESID 73 (D): 6.613 ----- ----- ----- ----- 0.745 RESID 74 (F): 1.166 ----- ----- ----- ----- -0.828 RESID 75 (D): -1.546 ----- ----- ----- ----- -0.897 RESID 76 (E): -1.107 -0.152 ----- ----- ----- -1.319 RESID 77 (F): 2.420 ----- ----- ----- ----- 0.334 RESID 78 (L): -1.244 -1.434 ----- -0.278 -0.809 -0.199 RESID 79 (V): -0.450 -0.581 ----- 1.020 -0.512 -0.822 RESID 80 (M): 1.951 ----- ----- ----- ----- -0.440 RESID 81 (M): 0.123 ----- ----- ----- ----- 0.040 RESID 82 (V): -4.230 0.315 ----- -0.292 -0.329 0.523 RESID 83 (R): 2.713 ----- ----- ----- ----- -0.179 RESID 84 (C): -3.938 ----- ----- ----- ----- -0.279 RESID 85 (M): -0.764 ----- ----- ----- ----- 0.024 RESID 86 (K): 1.995 ----- ----- ----- ----- -0.352 DATA CS_STAT_INFO N RMS: 3.143 ppm Count: 81 Average Difference: -0.204 +/- 3.156 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 37 Average Difference: 0.112 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 19 Average Difference: -0.557 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 25 Average Difference: 0.272 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 81 Average Difference: -0.058 +/- 0.613 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 118.760 4.168 RESID 3 (D): HA 4.466 4.466 4.184 0.282 RESID 3 (D): H 8.538 8.538 8.310 0.228 RESID 4 (I): N 119.305 119.305 119.899 -0.594 RESID 4 (I): HA 3.911 3.911 3.842 0.069 RESID 4 (I): CA 63.825 63.825 62.052 1.773 RESID 4 (I): CB 37.641 37.641 37.581 0.060 RESID 4 (I): H 8.236 8.236 8.253 -0.017 RESID 5 (Y): N 120.903 120.903 116.212 4.691 RESID 5 (Y): H 7.618 7.618 6.767 0.851 RESID 6 (K): N 120.946 120.946 120.993 -0.047 RESID 6 (K): H 7.894 7.894 7.869 0.025 RESID 7 (A): N 120.284 120.284 120.245 0.039 RESID 7 (A): CB 18.003 18.003 18.234 -0.231 RESID 7 (A): H 7.934 7.934 7.337 0.598 RESID 8 (A): N 119.988 119.988 122.025 -2.037 RESID 8 (A): CB 18.400 18.400 18.357 0.043 RESID 8 (A): H 7.501 7.501 7.612 -0.111 RESID 9 (V): N 119.175 119.175 117.606 1.569 RESID 9 (V): HA 3.560 3.560 3.539 0.021 RESID 9 (V): CA 66.376 66.376 65.958 0.418 RESID 9 (V): CB 31.756 31.756 31.762 -0.006 RESID 9 (V): H 8.077 8.077 7.822 0.255 RESID 10 (E): N 118.387 118.387 118.791 -0.404 RESID 10 (E): HA 4.117 4.117 4.074 0.043 RESID 10 (E): H 7.802 7.802 7.703 0.099 RESID 11 (Q): N 114.922 114.922 117.862 -2.940 RESID 11 (Q): H 7.377 7.377 7.455 -0.078 RESID 12 (L): N 120.676 120.676 121.741 -1.065 RESID 12 (L): HA 4.519 4.519 4.509 0.010 RESID 12 (L): CA 55.203 55.203 54.049 1.154 RESID 12 (L): CB 43.094 43.094 44.555 -1.461 RESID 12 (L): H 7.388 7.388 7.183 0.205 RESID 13 (T): N 113.723 113.723 118.298 -4.575 RESID 13 (T): HA 4.438 4.438 4.560 -0.122 RESID 13 (T): CA 60.944 60.944 60.578 0.366 RESID 13 (T): H 8.875 8.875 8.382 0.493 RESID 14 (E): N 121.739 121.739 122.562 -0.823 RESID 14 (E): H 9.003 9.003 8.941 0.062 RESID 15 (E): N 117.808 117.808 117.966 -0.158 RESID 15 (E): HA 4.078 4.078 4.175 -0.097 RESID 15 (E): H 8.538 8.538 8.678 -0.140 RESID 16 (Q): N 119.080 119.080 118.142 0.938 RESID 16 (Q): HA 3.907 3.907 4.346 -0.439 RESID 16 (Q): CA 59.022 59.022 57.309 1.713 RESID 16 (Q): H 7.875 7.875 8.110 -0.235 RESID 17 (K): N 118.934 118.934 120.963 -2.029 RESID 17 (K): H 8.650 8.650 8.011 0.639 RESID 18 (N): HA 4.557 4.557 4.459 0.098 RESID 18 (N): CA 56.041 56.041 56.183 -0.142 RESID 18 (N): CB 37.848 37.848 38.428 -0.580 RESID 19 (E): N 123.449 123.449 117.918 5.531 RESID 19 (E): HA 4.182 4.182 4.202 -0.019 RESID 19 (E): CA 60.157 60.157 58.520 1.637 RESID 19 (E): CB 29.385 29.385 30.100 -0.715 RESID 19 (E): H 8.131 8.131 8.366 -0.235 RESID 20 (F): N 117.873 117.873 121.091 -3.218 RESID 20 (F): H 8.645 8.645 8.109 0.536 RESID 21 (K): N 122.555 122.555 119.295 3.260 RESID 21 (K): H 8.781 8.781 8.977 -0.196 RESID 22 (A): N 121.657 121.657 121.958 -0.301 RESID 22 (A): CB 17.683 17.683 18.212 -0.529 RESID 22 (A): H 7.844 7.844 7.417 0.427 RESID 23 (A): N 119.044 119.044 121.933 -2.889 RESID 23 (A): CB 18.439 18.439 18.073 0.366 RESID 23 (A): H 8.141 8.141 7.553 0.588 RESID 24 (F): N 121.051 121.051 117.164 3.887 RESID 24 (F): H 8.942 8.942 7.873 1.069 RESID 25 (D): N 116.425 116.425 118.804 -2.379 RESID 25 (D): H 8.546 8.546 7.621 0.925 RESID 26 (I): N 119.584 119.584 120.907 -1.323 RESID 26 (I): HA 3.733 3.733 3.725 0.008 RESID 26 (I): CB 37.861 37.861 38.017 -0.156 RESID 26 (I): H 7.314 7.314 7.597 -0.283 RESID 27 (F): N 120.837 120.837 118.124 2.713 RESID 27 (F): H 8.103 8.103 8.620 -0.517 RESID 28 (V): N 107.855 107.855 112.500 -4.645 RESID 28 (V): HA 3.999 3.999 4.224 -0.225 RESID 28 (V): CA 61.754 61.754 60.390 1.364 RESID 28 (V): CB 31.509 31.509 31.470 0.039 RESID 28 (V): H 7.555 7.555 7.201 0.354 RESID 29 (L): N 125.187 125.187 124.697 0.490 RESID 29 (L): CB 41.403 41.403 40.303 1.100 RESID 29 (L): H 7.229 7.229 7.187 0.042 RESID 30 (G): N 111.816 111.816 111.808 0.008 RESID 30 (G): H 8.799 8.799 8.114 0.685 RESID 31 (A): N 124.151 124.151 122.319 1.832 RESID 31 (A): CB 19.773 19.773 19.477 0.295 RESID 31 (A): H 7.946 7.946 7.423 0.523 RESID 32 (E): N 124.621 124.621 118.978 5.643 RESID 32 (E): HA 4.085 4.085 4.191 -0.106 RESID 32 (E): H 9.102 9.102 8.585 0.517 RESID 33 (D): N 115.935 115.935 117.840 -1.905 RESID 33 (D): HA 4.734 4.734 4.664 0.070 RESID 33 (D): H 8.199 8.199 8.480 -0.281 RESID 34 (G): N 105.713 105.713 109.649 -3.936 RESID 34 (G): H 7.653 7.653 8.253 -0.600 RESID 35 (C): N 113.447 113.447 116.899 -3.452 RESID 35 (C): H 7.621 7.621 7.691 -0.070 RESID 36 (I): N 119.384 119.384 117.808 1.576 RESID 36 (I): HA 3.866 3.866 4.491 -0.625 RESID 36 (I): CB 39.464 39.464 41.707 -2.243 RESID 36 (I): H 8.793 8.793 8.036 0.757 RESID 37 (S): N 125.951 125.951 122.131 3.820 RESID 37 (S): H 9.421 9.421 8.682 0.739 RESID 38 (T): N 112.286 112.286 118.188 -5.902 RESID 38 (T): HA 3.726 3.726 3.740 -0.014 RESID 38 (T): CA 66.708 66.708 65.289 1.419 RESID 38 (T): H 8.816 8.816 8.179 0.637 RESID 39 (K): N 122.672 122.672 120.545 2.127 RESID 39 (K): H 8.016 8.016 8.354 -0.338 RESID 40 (E): N 119.098 119.098 117.045 2.053 RESID 40 (E): HA 4.184 4.184 4.164 0.020 RESID 40 (E): H 7.705 7.705 8.430 -0.725 RESID 41 (L): N 119.205 119.205 121.042 -1.837 RESID 41 (L): HA 4.110 4.110 3.318 0.792 RESID 41 (L): CA 57.688 57.688 57.193 0.495 RESID 41 (L): CB 42.510 42.510 41.420 1.090 RESID 41 (L): H 8.356 8.356 7.911 0.445 RESID 42 (G): N 105.741 105.741 105.532 0.209 RESID 42 (G): H 8.422 8.422 8.415 0.007 RESID 43 (K): N 120.666 120.666 121.087 -0.421 RESID 43 (K): H 7.265 7.265 7.735 -0.470 RESID 44 (V): N 119.328 119.328 117.421 1.907 RESID 44 (V): HA 3.456 3.456 3.772 -0.316 RESID 44 (V): CA 66.387 66.387 65.487 0.900 RESID 44 (V): CB 31.636 31.636 30.869 0.767 RESID 44 (V): H 7.488 7.488 7.971 -0.483 RESID 45 (M): N 116.122 116.122 120.870 -4.748 RESID 45 (M): HA 4.171 4.171 3.979 0.192 RESID 45 (M): H 8.357 8.357 7.154 1.203 RESID 46 (R): N 118.799 118.799 118.980 -0.181 RESID 46 (R): H 8.115 8.115 7.637 0.478 RESID 47 (M): N 122.183 122.183 115.833 6.350 RESID 47 (M): HA 4.233 4.233 4.289 -0.056 RESID 47 (M): H 7.866 7.866 7.811 0.055 RESID 48 (L): N 117.213 117.213 118.305 -1.092 RESID 48 (L): HA 4.357 4.357 4.209 0.148 RESID 48 (L): CA 54.678 54.678 55.420 -0.742 RESID 48 (L): CB 41.627 41.627 42.721 -1.094 RESID 48 (L): H 7.499 7.499 7.723 -0.224 RESID 49 (G): N 107.154 107.154 105.854 1.300 RESID 49 (G): H 7.841 7.841 7.799 0.042 RESID 50 (Q): N 118.411 118.411 118.702 -0.291 RESID 50 (Q): H 8.014 8.014 8.015 -0.001 RESID 51 (N): N 116.615 116.615 116.642 -0.027 RESID 51 (N): H 8.716 8.716 8.475 0.241 RESID 53 (T): N 113.821 113.821 113.226 0.595 RESID 53 (T): H 8.801 8.801 8.290 0.511 RESID 55 (E): N 117.313 117.313 118.793 -1.480 RESID 55 (E): HA 4.022 4.022 4.259 -0.237 RESID 55 (E): H 8.751 8.751 8.551 0.200 RESID 56 (E): N 121.618 121.618 118.511 3.107 RESID 56 (E): HA 3.998 3.998 4.354 -0.356 RESID 56 (E): H 7.803 7.803 7.422 0.381 RESID 57 (L): N 119.131 119.131 122.037 -2.906 RESID 57 (L): HA 4.048 4.048 3.994 0.054 RESID 57 (L): CA 57.847 57.847 58.062 -0.215 RESID 57 (L): CB 42.643 42.643 41.255 1.388 RESID 57 (L): H 8.179 8.179 8.676 -0.497 RESID 58 (Q): N 117.777 117.777 117.354 0.423 RESID 58 (Q): H 7.945 7.945 8.349 -0.404 RESID 59 (E): N 119.087 119.087 120.206 -1.119 RESID 59 (E): HA 4.047 4.047 3.964 0.083 RESID 59 (E): H 7.887 7.887 8.837 -0.950 RESID 60 (M): N 117.618 117.618 114.962 2.656 RESID 60 (M): HA 3.921 3.921 4.502 -0.581 RESID 60 (M): H 7.702 7.702 8.538 -0.836 RESID 61 (I): N 118.070 118.070 118.094 -0.024 RESID 61 (I): HA 3.347 3.347 4.238 -0.891 RESID 61 (I): CA 64.857 64.857 62.312 2.545 RESID 61 (I): CB 37.414 37.414 39.548 -2.134 RESID 61 (I): H 7.358 7.358 7.918 -0.560 RESID 62 (D): N 119.384 119.384 121.715 -2.331 RESID 62 (D): H 8.683 8.683 8.950 -0.267 RESID 63 (E): N 115.866 115.866 117.922 -2.056 RESID 63 (E): HA 4.030 4.030 4.214 -0.184 RESID 63 (E): H 7.612 7.612 7.864 -0.252 RESID 64 (V): N 107.501 107.501 109.614 -2.113 RESID 64 (V): HA 4.545 4.545 4.387 0.158 RESID 64 (V): CA 61.051 61.051 60.536 0.515 RESID 64 (V): CB 32.382 32.382 32.369 0.013 RESID 64 (V): H 7.239 7.239 7.500 -0.261 RESID 65 (D): N 121.745 121.745 122.364 -0.619 RESID 65 (D): H 7.584 7.584 7.854 -0.270 RESID 66 (E): N 128.227 128.227 123.815 4.412 RESID 66 (E): HA 4.186 4.186 4.387 -0.201 RESID 66 (E): H 8.633 8.633 8.589 0.044 RESID 67 (D): N 114.509 114.509 118.215 -3.706 RESID 67 (D): H 7.967 7.967 8.201 -0.234 RESID 68 (G): N 108.897 108.897 109.698 -0.801 RESID 68 (G): H 7.765 7.765 8.569 -0.804 RESID 69 (S): N 116.480 116.480 115.694 0.786 RESID 69 (S): H 8.452 8.452 8.646 -0.194 RESID 70 (G): N 116.525 116.525 112.136 4.389 RESID 70 (G): H 10.847 10.847 8.607 2.240 RESID 71 (T): N 107.688 107.688 114.398 -6.710 RESID 71 (T): HA 4.914 4.914 5.239 -0.325 RESID 71 (T): CA 58.346 58.346 59.721 -1.375 RESID 71 (T): CB 73.760 73.760 71.719 2.041 RESID 71 (T): H 7.664 7.664 7.509 0.155 RESID 72 (V): N 126.813 126.813 122.279 4.534 RESID 72 (V): HA 5.085 5.085 4.685 0.400 RESID 72 (V): CB 33.580 33.580 34.025 -0.445 RESID 72 (V): H 9.792 9.792 7.843 1.949 RESID 73 (D): N 128.665 128.665 120.837 7.828 RESID 73 (D): H 8.746 8.746 8.144 0.602 RESID 74 (F): N 118.267 118.267 118.344 -0.077 RESID 74 (F): H 8.577 8.577 9.264 -0.687 RESID 75 (D): N 117.261 117.261 119.011 -1.750 RESID 75 (D): H 7.654 7.654 7.598 0.056 RESID 76 (E): N 120.396 120.396 121.055 -0.659 RESID 76 (E): HA 4.027 4.027 4.123 -0.096 RESID 76 (E): H 8.169 8.169 7.850 0.319 RESID 77 (F): N 122.823 122.823 120.845 1.978 RESID 77 (F): H 8.984 8.984 9.157 -0.173 RESID 78 (L): N 118.595 118.595 118.929 -0.334 RESID 78 (L): HA 3.287 3.287 3.820 -0.533 RESID 78 (L): CA 58.115 58.115 57.874 0.241 RESID 78 (L): CB 41.353 41.353 41.254 0.099 RESID 78 (L): H 7.950 7.950 7.712 0.238 RESID 79 (V): N 118.101 118.101 118.902 -0.801 RESID 79 (V): HA 3.248 3.248 3.562 -0.314 RESID 79 (V): CA 66.900 66.900 66.618 0.282 RESID 79 (V): CB 30.899 30.899 31.087 -0.188 RESID 79 (V): H 6.947 6.947 7.369 -0.422 RESID 80 (M): N 119.853 119.853 117.221 2.632 RESID 80 (M): H 7.952 7.952 7.845 0.107 RESID 81 (M): N 117.448 117.448 115.973 1.475 RESID 81 (M): H 8.110 8.110 7.807 0.303 RESID 82 (V): N 117.627 117.627 120.355 -2.728 RESID 82 (V): HA 3.962 3.962 3.610 0.352 RESID 82 (V): CA 66.067 66.067 66.170 -0.103 RESID 82 (V): CB 31.142 31.142 31.391 -0.249 RESID 82 (V): H 8.183 8.183 7.468 0.715 RESID 83 (R): N 120.495 120.495 120.141 0.354 RESID 83 (R): H 8.169 8.169 8.194 -0.025 RESID 84 (C): N 113.519 113.519 117.015 -3.496 RESID 84 (C): H 7.507 7.507 7.735 -0.228 RESID 85 (M): N 120.618 120.618 121.207 -0.589 RESID 85 (M): H 7.661 7.661 7.541 0.120 RESID 86 (K): N 120.147 120.147 118.734 1.413 RESID 86 (K): H 7.779 7.779 8.055 -0.276 N HA C CA CB H RESID 4 (I): -0.594 0.069 ----- 1.773 0.060 -0.017 RESID 5 (Y): 4.691 ----- ----- ----- ----- 0.851 RESID 6 (K): -0.047 ----- ----- ----- ----- 0.025 RESID 7 (A): 0.039 ----- ----- ----- -0.231 0.598 RESID 8 (A): -2.037 ----- ----- ----- 0.043 -0.111 RESID 9 (V): 1.569 0.021 ----- 0.418 -0.006 0.255 RESID 10 (E): -0.404 0.043 ----- ----- ----- 0.099 RESID 11 (Q): -2.940 ----- ----- ----- ----- -0.078 RESID 12 (L): -1.065 0.010 ----- 1.154 -1.461 0.205 RESID 13 (T): -4.575 -0.122 ----- 0.366 ----- 0.493 RESID 14 (E): -0.823 ----- ----- ----- ----- 0.062 RESID 15 (E): -0.158 -0.097 ----- ----- ----- -0.140 RESID 16 (Q): 0.938 -0.439 ----- 1.713 ----- -0.235 RESID 17 (K): -2.029 ----- ----- ----- ----- 0.639 RESID 18 (N): ----- 0.098 ----- -0.142 -0.580 ----- RESID 19 (E): 5.531 -0.019 ----- 1.637 -0.715 -0.235 RESID 20 (F): -3.218 ----- ----- ----- ----- 0.536 RESID 21 (K): 3.260 ----- ----- ----- ----- -0.196 RESID 22 (A): -0.301 ----- ----- ----- -0.529 0.427 RESID 23 (A): -2.889 ----- ----- ----- 0.366 0.588 RESID 24 (F): 3.887 ----- ----- ----- ----- 1.069 RESID 25 (D): -2.379 ----- ----- ----- ----- 0.925 RESID 26 (I): -1.323 0.008 ----- ----- -0.156 -0.283 RESID 27 (F): 2.713 ----- ----- ----- ----- -0.517 RESID 28 (V): -4.645 -0.225 ----- 1.364 0.039 0.354 RESID 29 (L): 0.490 ----- ----- ----- 1.100 0.042 RESID 30 (G): 0.008 ----- ----- ----- ----- 0.685 RESID 31 (A): 1.832 ----- ----- ----- 0.295 0.523 RESID 32 (E): 5.643 -0.106 ----- ----- ----- 0.517 RESID 33 (D): -1.905 0.070 ----- ----- ----- -0.281 RESID 34 (G): -3.936 ----- ----- ----- ----- -0.600 RESID 35 (C): -3.452 ----- ----- ----- ----- -0.070 RESID 36 (I): 1.576 -0.625 ----- ----- -2.243 0.757 RESID 37 (S): 3.820 ----- ----- ----- ----- 0.739 RESID 38 (T): -5.902 -0.014 ----- 1.419 ----- 0.637 RESID 39 (K): 2.127 ----- ----- ----- ----- -0.338 RESID 40 (E): 2.053 0.020 ----- ----- ----- -0.725 RESID 41 (L): -1.837 0.792 ----- 0.495 1.090 0.445 RESID 42 (G): 0.209 ----- ----- ----- ----- 0.007 RESID 43 (K): -0.421 ----- ----- ----- ----- -0.470 RESID 44 (V): 1.907 -0.316 ----- 0.900 0.767 -0.483 RESID 45 (M): -4.748 0.192 ----- ----- ----- 1.203 RESID 46 (R): -0.181 ----- ----- ----- ----- 0.478 RESID 47 (M): 6.350 -0.056 ----- ----- ----- 0.055 RESID 48 (L): -1.092 0.148 ----- -0.742 -1.094 -0.224 RESID 49 (G): 1.300 ----- ----- ----- ----- 0.042 RESID 50 (Q): -0.291 ----- ----- ----- ----- -0.001 RESID 51 (N): -0.027 ----- ----- ----- ----- 0.241 RESID 53 (T): 0.595 ----- ----- ----- ----- 0.511 RESID 55 (E): -1.480 -0.237 ----- ----- ----- 0.200 RESID 56 (E): 3.107 -0.356 ----- ----- ----- 0.381 RESID 57 (L): -2.906 0.054 ----- -0.215 1.388 -0.497 RESID 58 (Q): 0.423 ----- ----- ----- ----- -0.404 RESID 59 (E): -1.119 0.083 ----- ----- ----- -0.950 RESID 60 (M): 2.656 -0.581 ----- ----- ----- -0.836 RESID 61 (I): -0.024 -0.891 ----- 2.545 -2.134 -0.560 RESID 62 (D): -2.331 ----- ----- ----- ----- -0.267 RESID 63 (E): -2.056 -0.184 ----- ----- ----- -0.252 RESID 64 (V): -2.113 0.158 ----- 0.515 0.013 -0.261 RESID 65 (D): -0.619 ----- ----- ----- ----- -0.270 RESID 66 (E): 4.412 -0.201 ----- ----- ----- 0.044 RESID 67 (D): -3.706 ----- ----- ----- ----- -0.234 RESID 68 (G): -0.801 ----- ----- ----- ----- -0.804 RESID 69 (S): 0.786 ----- ----- ----- ----- -0.194 RESID 70 (G): 4.389 ----- ----- ----- ----- 2.240 RESID 71 (T): -6.710 -0.325 ----- -1.375 2.041 0.155 RESID 72 (V): 4.534 0.400 ----- ----- -0.445 1.949 RESID 73 (D): 7.828 ----- ----- ----- ----- 0.602 RESID 74 (F): -0.077 ----- ----- ----- ----- -0.687 RESID 75 (D): -1.750 ----- ----- ----- ----- 0.056 RESID 76 (E): -0.659 -0.096 ----- ----- ----- 0.319 RESID 77 (F): 1.978 ----- ----- ----- ----- -0.173 RESID 78 (L): -0.334 -0.533 ----- 0.241 0.099 0.238 RESID 79 (V): -0.801 -0.314 ----- 0.282 -0.188 -0.422 RESID 80 (M): 2.632 ----- ----- ----- ----- 0.107 RESID 81 (M): 1.475 ----- ----- ----- ----- 0.303 RESID 82 (V): -2.728 0.352 ----- -0.103 -0.249 0.715 RESID 83 (R): 0.354 ----- ----- ----- ----- -0.025 RESID 84 (C): -3.496 ----- ----- ----- ----- -0.228 RESID 85 (M): -0.589 ----- ----- ----- ----- 0.120 RESID 86 (K): 1.413 ----- ----- ----- ----- -0.276 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 81 Average Difference: -0.039 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 37 Average Difference: 0.079 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 19 Average Difference: -0.644 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 25 Average Difference: 0.109 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 81 Average Difference: -0.115 +/- 0.559 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 120.340 2.588 RESID 3 (D): HA 4.466 4.466 4.214 0.252 RESID 3 (D): H 8.538 8.538 8.488 0.050 RESID 4 (I): N 119.305 119.305 119.551 -0.246 RESID 4 (I): HA 3.911 3.911 3.829 0.082 RESID 4 (I): CA 63.825 63.825 63.034 0.791 RESID 4 (I): CB 37.641 37.641 38.142 -0.501 RESID 4 (I): H 8.236 8.236 7.882 0.354 RESID 5 (Y): N 120.903 120.903 116.654 4.249 RESID 5 (Y): H 7.618 7.618 6.654 0.964 RESID 6 (K): N 120.946 120.946 119.660 1.286 RESID 6 (K): H 7.894 7.894 8.202 -0.308 RESID 7 (A): N 120.284 120.284 120.707 -0.423 RESID 7 (A): CB 18.003 18.003 18.276 -0.273 RESID 7 (A): H 7.934 7.934 7.454 0.480 RESID 8 (A): N 119.988 119.988 121.823 -1.835 RESID 8 (A): CB 18.400 18.400 18.474 -0.074 RESID 8 (A): H 7.501 7.501 7.659 -0.158 RESID 9 (V): N 119.175 119.175 117.095 2.080 RESID 9 (V): HA 3.560 3.560 3.640 -0.080 RESID 9 (V): CA 66.376 66.376 65.537 0.839 RESID 9 (V): CB 31.756 31.756 30.988 0.768 RESID 9 (V): H 8.077 8.077 7.797 0.280 RESID 10 (E): N 118.387 118.387 119.044 -0.657 RESID 10 (E): HA 4.117 4.117 4.118 -0.001 RESID 10 (E): H 7.802 7.802 7.700 0.102 RESID 11 (Q): N 114.922 114.922 117.853 -2.931 RESID 11 (Q): H 7.377 7.377 7.588 -0.211 RESID 12 (L): N 120.676 120.676 116.130 4.546 RESID 12 (L): HA 4.519 4.519 4.796 -0.277 RESID 12 (L): CA 55.203 55.203 53.752 1.451 RESID 12 (L): CB 43.094 43.094 43.750 -0.656 RESID 12 (L): H 7.388 7.388 7.280 0.108 RESID 13 (T): N 113.723 113.723 117.083 -3.360 RESID 13 (T): HA 4.438 4.438 4.569 -0.131 RESID 13 (T): CA 60.944 60.944 60.484 0.459 RESID 13 (T): H 8.875 8.875 8.129 0.746 RESID 14 (E): N 121.739 121.739 122.960 -1.221 RESID 14 (E): H 9.003 9.003 8.969 0.034 RESID 15 (E): N 117.808 117.808 118.077 -0.269 RESID 15 (E): HA 4.078 4.078 4.034 0.044 RESID 15 (E): H 8.538 8.538 8.533 0.005 RESID 16 (Q): N 119.080 119.080 117.780 1.300 RESID 16 (Q): HA 3.907 3.907 3.880 0.027 RESID 16 (Q): CA 59.022 59.022 57.539 1.483 RESID 16 (Q): H 7.875 7.875 7.812 0.063 RESID 17 (K): N 118.934 118.934 120.590 -1.656 RESID 17 (K): H 8.650 8.650 7.858 0.792 RESID 18 (N): HA 4.557 4.557 4.373 0.184 RESID 18 (N): CA 56.041 56.041 55.943 0.098 RESID 18 (N): CB 37.848 37.848 38.351 -0.503 RESID 19 (E): N 123.449 123.449 119.120 4.329 RESID 19 (E): HA 4.182 4.182 4.072 0.110 RESID 19 (E): CA 60.157 60.157 58.829 1.328 RESID 19 (E): CB 29.385 29.385 29.653 -0.268 RESID 19 (E): H 8.131 8.131 7.994 0.137 RESID 20 (F): N 117.873 117.873 118.966 -1.093 RESID 20 (F): H 8.645 8.645 7.312 1.333 RESID 21 (K): N 122.555 122.555 119.642 2.913 RESID 21 (K): H 8.781 8.781 8.858 -0.077 RESID 22 (A): N 121.657 121.657 121.562 0.095 RESID 22 (A): CB 17.683 17.683 18.180 -0.496 RESID 22 (A): H 7.844 7.844 7.571 0.273 RESID 23 (A): N 119.044 119.044 121.854 -2.810 RESID 23 (A): CB 18.439 18.439 18.076 0.363 RESID 23 (A): H 8.141 8.141 7.648 0.493 RESID 24 (F): N 121.051 121.051 117.676 3.375 RESID 24 (F): H 8.942 8.942 8.288 0.654 RESID 25 (D): N 116.425 116.425 118.911 -2.486 RESID 25 (D): H 8.546 8.546 7.665 0.881 RESID 26 (I): N 119.584 119.584 120.992 -1.408 RESID 26 (I): HA 3.733 3.733 3.733 -0.000 RESID 26 (I): CB 37.861 37.861 38.060 -0.199 RESID 26 (I): H 7.314 7.314 7.635 -0.321 RESID 27 (F): N 120.837 120.837 118.370 2.467 RESID 27 (F): H 8.103 8.103 8.813 -0.710 RESID 28 (V): N 107.855 107.855 118.076 -10.221 RESID 28 (V): HA 3.999 3.999 4.085 -0.086 RESID 28 (V): CA 61.754 61.754 60.624 1.130 RESID 28 (V): CB 31.509 31.509 31.821 -0.312 RESID 28 (V): H 7.555 7.555 7.330 0.225 RESID 29 (L): N 125.187 125.187 124.415 0.772 RESID 29 (L): CB 41.403 41.403 40.754 0.649 RESID 29 (L): H 7.229 7.229 7.199 0.030 RESID 30 (G): N 111.816 111.816 112.127 -0.311 RESID 30 (G): H 8.799 8.799 8.011 0.788 RESID 31 (A): N 124.151 124.151 122.143 2.008 RESID 31 (A): CB 19.773 19.773 19.493 0.280 RESID 31 (A): H 7.946 7.946 7.383 0.563 RESID 32 (E): N 124.621 124.621 119.061 5.560 RESID 32 (E): HA 4.085 4.085 4.211 -0.126 RESID 32 (E): H 9.102 9.102 8.564 0.538 RESID 33 (D): N 115.935 115.935 117.709 -1.774 RESID 33 (D): HA 4.734 4.734 4.701 0.033 RESID 33 (D): H 8.199 8.199 8.392 -0.193 RESID 34 (G): N 105.713 105.713 107.325 -1.612 RESID 34 (G): H 7.653 7.653 8.163 -0.510 RESID 35 (C): N 113.447 113.447 117.233 -3.786 RESID 35 (C): H 7.621 7.621 7.793 -0.172 RESID 36 (I): N 119.384 119.384 118.169 1.215 RESID 36 (I): HA 3.866 3.866 4.347 -0.481 RESID 36 (I): CB 39.464 39.464 41.772 -2.308 RESID 36 (I): H 8.793 8.793 8.445 0.348 RESID 37 (S): N 125.951 125.951 117.546 8.405 RESID 37 (S): H 9.421 9.421 8.738 0.683 RESID 38 (T): N 112.286 112.286 113.637 -1.351 RESID 38 (T): HA 3.726 3.726 3.700 0.026 RESID 38 (T): CA 66.708 66.708 64.680 2.028 RESID 38 (T): H 8.816 8.816 7.962 0.854 RESID 39 (K): N 122.672 122.672 121.688 0.984 RESID 39 (K): H 8.016 8.016 8.299 -0.283 RESID 40 (E): N 119.098 119.098 116.893 2.205 RESID 40 (E): HA 4.184 4.184 4.180 0.004 RESID 40 (E): H 7.705 7.705 8.416 -0.711 RESID 41 (L): N 119.205 119.205 121.022 -1.817 RESID 41 (L): HA 4.110 4.110 3.290 0.820 RESID 41 (L): CA 57.688 57.688 57.229 0.459 RESID 41 (L): CB 42.510 42.510 41.393 1.117 RESID 41 (L): H 8.356 8.356 7.923 0.433 RESID 42 (G): N 105.741 105.741 105.543 0.198 RESID 42 (G): H 8.422 8.422 8.363 0.059 RESID 43 (K): N 120.666 120.666 120.940 -0.274 RESID 43 (K): H 7.265 7.265 7.677 -0.412 RESID 44 (V): N 119.328 119.328 116.266 3.062 RESID 44 (V): HA 3.456 3.456 3.785 -0.329 RESID 44 (V): CA 66.387 66.387 66.176 0.211 RESID 44 (V): CB 31.636 31.636 31.431 0.205 RESID 44 (V): H 7.488 7.488 8.052 -0.564 RESID 45 (M): N 116.122 116.122 120.024 -3.902 RESID 45 (M): HA 4.171 4.171 4.039 0.132 RESID 45 (M): H 8.357 8.357 7.338 1.019 RESID 46 (R): N 118.799 118.799 118.850 -0.051 RESID 46 (R): H 8.115 8.115 7.789 0.326 RESID 47 (M): N 122.183 122.183 116.677 5.506 RESID 47 (M): HA 4.233 4.233 4.283 -0.050 RESID 47 (M): H 7.866 7.866 7.646 0.220 RESID 48 (L): N 117.213 117.213 118.695 -1.482 RESID 48 (L): HA 4.357 4.357 4.220 0.137 RESID 48 (L): CA 54.678 54.678 55.572 -0.894 RESID 48 (L): CB 41.627 41.627 42.789 -1.162 RESID 48 (L): H 7.499 7.499 7.740 -0.241 RESID 49 (G): N 107.154 107.154 105.596 1.558 RESID 49 (G): H 7.841 7.841 7.806 0.035 RESID 50 (Q): N 118.411 118.411 119.252 -0.841 RESID 50 (Q): H 8.014 8.014 7.838 0.176 RESID 51 (N): N 116.615 116.615 116.667 -0.052 RESID 51 (N): H 8.716 8.716 8.725 -0.009 RESID 53 (T): N 113.821 113.821 112.495 1.326 RESID 53 (T): H 8.801 8.801 8.234 0.567 RESID 55 (E): N 117.313 117.313 118.334 -1.021 RESID 55 (E): HA 4.022 4.022 4.244 -0.222 RESID 55 (E): H 8.751 8.751 8.549 0.202 RESID 56 (E): N 121.618 121.618 117.972 3.646 RESID 56 (E): HA 3.998 3.998 4.313 -0.315 RESID 56 (E): H 7.803 7.803 7.545 0.258 RESID 57 (L): N 119.131 119.131 122.437 -3.306 RESID 57 (L): HA 4.048 4.048 3.906 0.142 RESID 57 (L): CA 57.847 57.847 58.282 -0.435 RESID 57 (L): CB 42.643 42.643 41.288 1.355 RESID 57 (L): H 8.179 8.179 8.635 -0.456 RESID 58 (Q): N 117.777 117.777 117.515 0.262 RESID 58 (Q): H 7.945 7.945 8.426 -0.481 RESID 59 (E): N 119.087 119.087 120.369 -1.282 RESID 59 (E): HA 4.047 4.047 3.977 0.070 RESID 59 (E): H 7.887 7.887 8.674 -0.787 RESID 60 (M): N 117.618 117.618 113.658 3.960 RESID 60 (M): HA 3.921 3.921 4.624 -0.703 RESID 60 (M): H 7.702 7.702 8.499 -0.797 RESID 61 (I): N 118.070 118.070 114.078 3.992 RESID 61 (I): HA 3.347 3.347 4.277 -0.930 RESID 61 (I): CA 64.857 64.857 62.569 2.288 RESID 61 (I): CB 37.414 37.414 39.741 -2.327 RESID 61 (I): H 7.358 7.358 7.815 -0.457 RESID 62 (D): N 119.384 119.384 122.075 -2.691 RESID 62 (D): H 8.683 8.683 8.896 -0.213 RESID 63 (E): N 115.866 115.866 118.341 -2.475 RESID 63 (E): HA 4.030 4.030 4.055 -0.025 RESID 63 (E): H 7.612 7.612 8.338 -0.726 RESID 64 (V): N 107.501 107.501 110.662 -3.161 RESID 64 (V): HA 4.545 4.545 4.310 0.235 RESID 64 (V): CA 61.051 61.051 60.184 0.867 RESID 64 (V): CB 32.382 32.382 31.138 1.244 RESID 64 (V): H 7.239 7.239 7.246 -0.007 RESID 65 (D): N 121.745 121.745 121.473 0.272 RESID 65 (D): H 7.584 7.584 7.731 -0.147 RESID 66 (E): N 128.227 128.227 119.368 8.859 RESID 66 (E): HA 4.186 4.186 4.139 0.047 RESID 66 (E): H 8.633 8.633 8.594 0.039 RESID 67 (D): N 114.509 114.509 117.654 -3.145 RESID 67 (D): H 7.967 7.967 7.781 0.186 RESID 68 (G): N 108.897 108.897 110.305 -1.408 RESID 68 (G): H 7.765 7.765 8.277 -0.512 RESID 69 (S): N 116.480 116.480 116.225 0.255 RESID 69 (S): H 8.452 8.452 8.165 0.287 RESID 70 (G): N 116.525 116.525 109.606 6.919 RESID 70 (G): H 10.847 10.847 7.864 2.983 RESID 71 (T): N 107.688 107.688 116.648 -8.960 RESID 71 (T): HA 4.914 4.914 4.840 0.074 RESID 71 (T): CA 58.346 58.346 61.340 -2.994 RESID 71 (T): CB 73.760 73.760 70.324 3.436 RESID 71 (T): H 7.664 7.664 7.898 -0.234 RESID 72 (V): N 126.813 126.813 122.961 3.852 RESID 72 (V): HA 5.085 5.085 4.780 0.305 RESID 72 (V): CB 33.580 33.580 33.970 -0.390 RESID 72 (V): H 9.792 9.792 8.069 1.723 RESID 73 (D): N 128.665 128.665 119.063 9.602 RESID 73 (D): H 8.746 8.746 8.033 0.713 RESID 74 (F): N 118.267 118.267 118.961 -0.694 RESID 74 (F): H 8.577 8.577 9.260 -0.683 RESID 75 (D): N 117.261 117.261 119.487 -2.226 RESID 75 (D): H 7.654 7.654 7.633 0.021 RESID 76 (E): N 120.396 120.396 120.622 -0.226 RESID 76 (E): HA 4.027 4.027 4.153 -0.126 RESID 76 (E): H 8.169 8.169 7.360 0.809 RESID 77 (F): N 122.823 122.823 121.307 1.516 RESID 77 (F): H 8.984 8.984 9.062 -0.078 RESID 78 (L): N 118.595 118.595 118.280 0.315 RESID 78 (L): HA 3.287 3.287 3.421 -0.134 RESID 78 (L): CA 58.115 58.115 57.722 0.393 RESID 78 (L): CB 41.353 41.353 41.510 -0.157 RESID 78 (L): H 7.950 7.950 7.548 0.402 RESID 79 (V): N 118.101 118.101 118.172 -0.071 RESID 79 (V): HA 3.248 3.248 3.475 -0.227 RESID 79 (V): CA 66.900 66.900 66.435 0.465 RESID 79 (V): CB 30.899 30.899 31.357 -0.458 RESID 79 (V): H 6.947 6.947 7.371 -0.424 RESID 80 (M): N 119.853 119.853 115.924 3.929 RESID 80 (M): H 7.952 7.952 7.379 0.573 RESID 81 (M): N 117.448 117.448 115.727 1.721 RESID 81 (M): H 8.110 8.110 7.908 0.202 RESID 82 (V): N 117.627 117.627 119.173 -1.546 RESID 82 (V): HA 3.962 3.962 3.507 0.455 RESID 82 (V): CA 66.067 66.067 66.012 0.055 RESID 82 (V): CB 31.142 31.142 31.481 -0.339 RESID 82 (V): H 8.183 8.183 7.307 0.876 RESID 83 (R): N 120.495 120.495 119.176 1.319 RESID 83 (R): H 8.169 8.169 8.368 -0.199 RESID 84 (C): N 113.519 113.519 117.020 -3.501 RESID 84 (C): H 7.507 7.507 7.644 -0.137 RESID 85 (M): N 120.618 120.618 121.271 -0.653 RESID 85 (M): H 7.661 7.661 7.508 0.153 RESID 86 (K): N 120.147 120.147 118.834 1.313 RESID 86 (K): H 7.779 7.779 7.971 -0.192 N HA C CA CB H RESID 4 (I): -0.246 0.082 ----- 0.791 -0.501 0.354 RESID 5 (Y): 4.249 ----- ----- ----- ----- 0.964 RESID 6 (K): 1.286 ----- ----- ----- ----- -0.308 RESID 7 (A): -0.423 ----- ----- ----- -0.273 0.480 RESID 8 (A): -1.835 ----- ----- ----- -0.074 -0.158 RESID 9 (V): 2.080 -0.080 ----- 0.839 0.768 0.280 RESID 10 (E): -0.657 -0.001 ----- ----- ----- 0.102 RESID 11 (Q): -2.931 ----- ----- ----- ----- -0.211 RESID 12 (L): 4.546 -0.277 ----- 1.451 -0.656 0.108 RESID 13 (T): -3.360 -0.131 ----- 0.459 ----- 0.746 RESID 14 (E): -1.221 ----- ----- ----- ----- 0.034 RESID 15 (E): -0.269 0.044 ----- ----- ----- 0.005 RESID 16 (Q): 1.300 0.027 ----- 1.483 ----- 0.063 RESID 17 (K): -1.656 ----- ----- ----- ----- 0.792 RESID 18 (N): ----- 0.184 ----- 0.098 -0.503 ----- RESID 19 (E): 4.329 0.110 ----- 1.328 -0.268 0.137 RESID 20 (F): -1.093 ----- ----- ----- ----- 1.333 RESID 21 (K): 2.913 ----- ----- ----- ----- -0.077 RESID 22 (A): 0.095 ----- ----- ----- -0.496 0.273 RESID 23 (A): -2.810 ----- ----- ----- 0.363 0.493 RESID 24 (F): 3.375 ----- ----- ----- ----- 0.654 RESID 25 (D): -2.486 ----- ----- ----- ----- 0.881 RESID 26 (I): -1.408 -0.000 ----- ----- -0.199 -0.321 RESID 27 (F): 2.467 ----- ----- ----- ----- -0.710 RESID 28 (V): -10.221 -0.086 ----- 1.130 -0.312 0.225 RESID 29 (L): 0.772 ----- ----- ----- 0.649 0.030 RESID 30 (G): -0.311 ----- ----- ----- ----- 0.788 RESID 31 (A): 2.008 ----- ----- ----- 0.280 0.563 RESID 32 (E): 5.560 -0.126 ----- ----- ----- 0.538 RESID 33 (D): -1.774 0.033 ----- ----- ----- -0.193 RESID 34 (G): -1.612 ----- ----- ----- ----- -0.510 RESID 35 (C): -3.786 ----- ----- ----- ----- -0.172 RESID 36 (I): 1.215 -0.481 ----- ----- -2.308 0.348 RESID 37 (S): 8.405 ----- ----- ----- ----- 0.683 RESID 38 (T): -1.351 0.026 ----- 2.028 ----- 0.854 RESID 39 (K): 0.984 ----- ----- ----- ----- -0.283 RESID 40 (E): 2.205 0.004 ----- ----- ----- -0.711 RESID 41 (L): -1.817 0.820 ----- 0.459 1.117 0.433 RESID 42 (G): 0.198 ----- ----- ----- ----- 0.059 RESID 43 (K): -0.274 ----- ----- ----- ----- -0.412 RESID 44 (V): 3.062 -0.329 ----- 0.211 0.205 -0.564 RESID 45 (M): -3.902 0.132 ----- ----- ----- 1.019 RESID 46 (R): -0.051 ----- ----- ----- ----- 0.326 RESID 47 (M): 5.506 -0.050 ----- ----- ----- 0.220 RESID 48 (L): -1.482 0.137 ----- -0.894 -1.162 -0.241 RESID 49 (G): 1.558 ----- ----- ----- ----- 0.035 RESID 50 (Q): -0.841 ----- ----- ----- ----- 0.176 RESID 51 (N): -0.052 ----- ----- ----- ----- -0.009 RESID 53 (T): 1.326 ----- ----- ----- ----- 0.567 RESID 55 (E): -1.021 -0.222 ----- ----- ----- 0.202 RESID 56 (E): 3.646 -0.315 ----- ----- ----- 0.258 RESID 57 (L): -3.306 0.142 ----- -0.435 1.355 -0.456 RESID 58 (Q): 0.262 ----- ----- ----- ----- -0.481 RESID 59 (E): -1.282 0.070 ----- ----- ----- -0.787 RESID 60 (M): 3.960 -0.703 ----- ----- ----- -0.797 RESID 61 (I): 3.992 -0.930 ----- 2.288 -2.327 -0.457 RESID 62 (D): -2.691 ----- ----- ----- ----- -0.213 RESID 63 (E): -2.475 -0.025 ----- ----- ----- -0.726 RESID 64 (V): -3.161 0.235 ----- 0.867 1.244 -0.007 RESID 65 (D): 0.272 ----- ----- ----- ----- -0.147 RESID 66 (E): 8.859 0.047 ----- ----- ----- 0.039 RESID 67 (D): -3.145 ----- ----- ----- ----- 0.186 RESID 68 (G): -1.408 ----- ----- ----- ----- -0.512 RESID 69 (S): 0.255 ----- ----- ----- ----- 0.287 RESID 70 (G): 6.919 ----- ----- ----- ----- 2.983 RESID 71 (T): -8.960 0.074 ----- -2.994 3.436 -0.234 RESID 72 (V): 3.852 0.305 ----- ----- -0.390 1.723 RESID 73 (D): 9.602 ----- ----- ----- ----- 0.713 RESID 74 (F): -0.694 ----- ----- ----- ----- -0.683 RESID 75 (D): -2.226 ----- ----- ----- ----- 0.021 RESID 76 (E): -0.226 -0.126 ----- ----- ----- 0.809 RESID 77 (F): 1.516 ----- ----- ----- ----- -0.078 RESID 78 (L): 0.315 -0.134 ----- 0.393 -0.157 0.402 RESID 79 (V): -0.071 -0.227 ----- 0.465 -0.458 -0.424 RESID 80 (M): 3.929 ----- ----- ----- ----- 0.573 RESID 81 (M): 1.721 ----- ----- ----- ----- 0.202 RESID 82 (V): -1.546 0.455 ----- 0.055 -0.339 0.876 RESID 83 (R): 1.319 ----- ----- ----- ----- -0.199 RESID 84 (C): -3.501 ----- ----- ----- ----- -0.137 RESID 85 (M): -0.653 ----- ----- ----- ----- 0.153 RESID 86 (K): 1.313 ----- ----- ----- ----- -0.192 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 81 Average Difference: -0.364 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 37 Average Difference: 0.029 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 19 Average Difference: -0.527 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 25 Average Difference: 0.040 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 81 Average Difference: -0.156 +/- 0.598 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 120.290 2.638 RESID 3 (D): HA 4.466 4.466 4.299 0.167 RESID 3 (D): H 8.538 8.538 8.348 0.190 RESID 4 (I): N 119.305 119.305 119.959 -0.654 RESID 4 (I): HA 3.911 3.911 3.884 0.027 RESID 4 (I): CA 63.825 63.825 61.108 2.717 RESID 4 (I): CB 37.641 37.641 37.071 0.570 RESID 4 (I): H 8.236 8.236 8.434 -0.198 RESID 5 (Y): N 120.903 120.903 117.467 3.436 RESID 5 (Y): H 7.618 7.618 6.943 0.675 RESID 6 (K): N 120.946 120.946 121.208 -0.262 RESID 6 (K): H 7.894 7.894 7.681 0.213 RESID 7 (A): N 120.284 120.284 120.302 -0.018 RESID 7 (A): CB 18.003 18.003 18.262 -0.259 RESID 7 (A): H 7.934 7.934 7.328 0.606 RESID 8 (A): N 119.988 119.988 121.839 -1.851 RESID 8 (A): CB 18.400 18.400 18.445 -0.045 RESID 8 (A): H 7.501 7.501 7.663 -0.162 RESID 9 (V): N 119.175 119.175 116.818 2.357 RESID 9 (V): HA 3.560 3.560 3.543 0.017 RESID 9 (V): CA 66.376 66.376 65.555 0.821 RESID 9 (V): CB 31.756 31.756 30.921 0.835 RESID 9 (V): H 8.077 8.077 7.852 0.225 RESID 10 (E): N 118.387 118.387 118.085 0.302 RESID 10 (E): HA 4.117 4.117 4.064 0.053 RESID 10 (E): H 7.802 7.802 7.647 0.155 RESID 11 (Q): N 114.922 114.922 117.943 -3.021 RESID 11 (Q): H 7.377 7.377 7.516 -0.139 RESID 12 (L): N 120.676 120.676 120.875 -0.199 RESID 12 (L): HA 4.519 4.519 4.498 0.021 RESID 12 (L): CA 55.203 55.203 54.154 1.049 RESID 12 (L): CB 43.094 43.094 43.771 -0.677 RESID 12 (L): H 7.388 7.388 7.230 0.158 RESID 13 (T): N 113.723 113.723 113.037 0.686 RESID 13 (T): HA 4.438 4.438 4.504 -0.066 RESID 13 (T): CA 60.944 60.944 60.254 0.690 RESID 13 (T): H 8.875 8.875 8.187 0.688 RESID 14 (E): N 121.739 121.739 122.174 -0.435 RESID 14 (E): H 9.003 9.003 9.009 -0.006 RESID 15 (E): N 117.808 117.808 118.083 -0.275 RESID 15 (E): HA 4.078 4.078 4.127 -0.049 RESID 15 (E): H 8.538 8.538 7.762 0.776 RESID 16 (Q): N 119.080 119.080 118.257 0.823 RESID 16 (Q): HA 3.907 3.907 4.365 -0.458 RESID 16 (Q): CA 59.022 59.022 57.217 1.805 RESID 16 (Q): H 7.875 7.875 8.025 -0.150 RESID 17 (K): N 118.934 118.934 121.474 -2.540 RESID 17 (K): H 8.650 8.650 8.063 0.587 RESID 18 (N): HA 4.557 4.557 4.462 0.095 RESID 18 (N): CA 56.041 56.041 55.740 0.301 RESID 18 (N): CB 37.848 37.848 38.072 -0.224 RESID 19 (E): N 123.449 123.449 119.294 4.155 RESID 19 (E): HA 4.182 4.182 4.151 0.031 RESID 19 (E): CA 60.157 60.157 58.728 1.429 RESID 19 (E): CB 29.385 29.385 30.041 -0.656 RESID 19 (E): H 8.131 8.131 8.357 -0.226 RESID 20 (F): N 117.873 117.873 120.714 -2.841 RESID 20 (F): H 8.645 8.645 8.120 0.525 RESID 21 (K): N 122.555 122.555 118.609 3.946 RESID 21 (K): H 8.781 8.781 8.260 0.521 RESID 22 (A): N 121.657 121.657 121.232 0.425 RESID 22 (A): CB 17.683 17.683 17.796 -0.112 RESID 22 (A): H 7.844 7.844 7.408 0.436 RESID 23 (A): N 119.044 119.044 121.904 -2.860 RESID 23 (A): CB 18.439 18.439 17.867 0.572 RESID 23 (A): H 8.141 8.141 7.631 0.510 RESID 24 (F): N 121.051 121.051 117.069 3.982 RESID 24 (F): H 8.942 8.942 7.667 1.275 RESID 25 (D): N 116.425 116.425 118.859 -2.434 RESID 25 (D): H 8.546 8.546 7.533 1.013 RESID 26 (I): N 119.584 119.584 120.831 -1.247 RESID 26 (I): HA 3.733 3.733 3.749 -0.016 RESID 26 (I): CB 37.861 37.861 38.050 -0.189 RESID 26 (I): H 7.314 7.314 7.611 -0.297 RESID 27 (F): N 120.837 120.837 118.168 2.669 RESID 27 (F): H 8.103 8.103 8.682 -0.579 RESID 28 (V): N 107.855 107.855 112.844 -4.989 RESID 28 (V): HA 3.999 3.999 4.287 -0.288 RESID 28 (V): CA 61.754 61.754 60.366 1.388 RESID 28 (V): CB 31.509 31.509 31.840 -0.331 RESID 28 (V): H 7.555 7.555 7.290 0.265 RESID 29 (L): N 125.187 125.187 124.849 0.338 RESID 29 (L): CB 41.403 41.403 40.167 1.236 RESID 29 (L): H 7.229 7.229 7.289 -0.060 RESID 30 (G): N 111.816 111.816 110.950 0.866 RESID 30 (G): H 8.799 8.799 8.175 0.624 RESID 31 (A): N 124.151 124.151 121.465 2.686 RESID 31 (A): CB 19.773 19.773 19.922 -0.149 RESID 31 (A): H 7.946 7.946 7.558 0.388 RESID 32 (E): N 124.621 124.621 120.152 4.469 RESID 32 (E): HA 4.085 4.085 4.293 -0.208 RESID 32 (E): H 9.102 9.102 8.483 0.619 RESID 33 (D): N 115.935 115.935 117.800 -1.865 RESID 33 (D): HA 4.734 4.734 4.734 0.000 RESID 33 (D): H 8.199 8.199 8.380 -0.181 RESID 34 (G): N 105.713 105.713 108.713 -3.000 RESID 34 (G): H 7.653 7.653 8.305 -0.652 RESID 35 (C): N 113.447 113.447 117.152 -3.705 RESID 35 (C): H 7.621 7.621 7.569 0.052 RESID 36 (I): N 119.384 119.384 115.710 3.674 RESID 36 (I): HA 3.866 3.866 4.399 -0.533 RESID 36 (I): CB 39.464 39.464 40.131 -0.667 RESID 36 (I): H 8.793 8.793 7.979 0.814 RESID 37 (S): N 125.951 125.951 117.818 8.133 RESID 37 (S): H 9.421 9.421 8.732 0.689 RESID 38 (T): N 112.286 112.286 113.493 -1.207 RESID 38 (T): HA 3.726 3.726 3.686 0.040 RESID 38 (T): CA 66.708 66.708 65.082 1.625 RESID 38 (T): H 8.816 8.816 8.132 0.684 RESID 39 (K): N 122.672 122.672 120.799 1.873 RESID 39 (K): H 8.016 8.016 8.515 -0.499 RESID 40 (E): N 119.098 119.098 116.749 2.349 RESID 40 (E): HA 4.184 4.184 4.161 0.023 RESID 40 (E): H 7.705 7.705 8.239 -0.534 RESID 41 (L): N 119.205 119.205 120.188 -0.983 RESID 41 (L): HA 4.110 4.110 3.469 0.641 RESID 41 (L): CA 57.688 57.688 57.664 0.024 RESID 41 (L): CB 42.510 42.510 40.575 1.935 RESID 41 (L): H 8.356 8.356 7.873 0.483 RESID 42 (G): N 105.741 105.741 105.942 -0.201 RESID 42 (G): H 8.422 8.422 8.293 0.129 RESID 43 (K): N 120.666 120.666 121.166 -0.500 RESID 43 (K): H 7.265 7.265 7.803 -0.538 RESID 44 (V): N 119.328 119.328 115.447 3.881 RESID 44 (V): HA 3.456 3.456 3.907 -0.451 RESID 44 (V): CA 66.387 66.387 65.052 1.335 RESID 44 (V): CB 31.636 31.636 30.976 0.660 RESID 44 (V): H 7.488 7.488 7.968 -0.480 RESID 45 (M): N 116.122 116.122 120.660 -4.538 RESID 45 (M): HA 4.171 4.171 4.047 0.124 RESID 45 (M): H 8.357 8.357 8.141 0.216 RESID 46 (R): N 118.799 118.799 119.065 -0.266 RESID 46 (R): H 8.115 8.115 7.727 0.388 RESID 47 (M): N 122.183 122.183 116.285 5.898 RESID 47 (M): HA 4.233 4.233 4.291 -0.058 RESID 47 (M): H 7.866 7.866 7.603 0.263 RESID 48 (L): N 117.213 117.213 118.722 -1.509 RESID 48 (L): HA 4.357 4.357 4.225 0.132 RESID 48 (L): CA 54.678 54.678 55.475 -0.797 RESID 48 (L): CB 41.627 41.627 42.732 -1.105 RESID 48 (L): H 7.499 7.499 7.715 -0.216 RESID 49 (G): N 107.154 107.154 105.848 1.306 RESID 49 (G): H 7.841 7.841 7.763 0.078 RESID 50 (Q): N 118.411 118.411 118.719 -0.308 RESID 50 (Q): H 8.014 8.014 8.064 -0.050 RESID 51 (N): N 116.615 116.615 116.973 -0.358 RESID 51 (N): H 8.716 8.716 8.435 0.281 RESID 53 (T): N 113.821 113.821 112.113 1.708 RESID 53 (T): H 8.801 8.801 8.022 0.779 RESID 55 (E): N 117.313 117.313 118.701 -1.388 RESID 55 (E): HA 4.022 4.022 4.225 -0.203 RESID 55 (E): H 8.751 8.751 8.543 0.208 RESID 56 (E): N 121.618 121.618 120.029 1.589 RESID 56 (E): HA 3.998 3.998 4.232 -0.234 RESID 56 (E): H 7.803 7.803 7.576 0.227 RESID 57 (L): N 119.131 119.131 121.515 -2.384 RESID 57 (L): HA 4.048 4.048 3.859 0.189 RESID 57 (L): CA 57.847 57.847 58.561 -0.714 RESID 57 (L): CB 42.643 42.643 41.326 1.317 RESID 57 (L): H 8.179 8.179 8.686 -0.507 RESID 58 (Q): N 117.777 117.777 117.467 0.310 RESID 58 (Q): H 7.945 7.945 8.427 -0.482 RESID 59 (E): N 119.087 119.087 120.439 -1.352 RESID 59 (E): HA 4.047 4.047 3.980 0.067 RESID 59 (E): H 7.887 7.887 8.702 -0.815 RESID 60 (M): N 117.618 117.618 115.004 2.614 RESID 60 (M): HA 3.921 3.921 4.255 -0.334 RESID 60 (M): H 7.702 7.702 8.652 -0.950 RESID 61 (I): N 118.070 118.070 117.467 0.603 RESID 61 (I): HA 3.347 3.347 4.210 -0.863 RESID 61 (I): CA 64.857 64.857 62.380 2.477 RESID 61 (I): CB 37.414 37.414 39.911 -2.497 RESID 61 (I): H 7.358 7.358 7.697 -0.339 RESID 62 (D): N 119.384 119.384 121.464 -2.080 RESID 62 (D): H 8.683 8.683 8.949 -0.266 RESID 63 (E): N 115.866 115.866 118.159 -2.293 RESID 63 (E): HA 4.030 4.030 4.251 -0.221 RESID 63 (E): H 7.612 7.612 7.894 -0.282 RESID 64 (V): N 107.501 107.501 112.374 -4.873 RESID 64 (V): HA 4.545 4.545 4.339 0.206 RESID 64 (V): CA 61.051 61.051 60.040 1.011 RESID 64 (V): CB 32.382 32.382 31.714 0.668 RESID 64 (V): H 7.239 7.239 7.523 -0.284 RESID 65 (D): N 121.745 121.745 122.464 -0.719 RESID 65 (D): H 7.584 7.584 7.753 -0.169 RESID 66 (E): N 128.227 128.227 122.936 5.291 RESID 66 (E): HA 4.186 4.186 4.328 -0.142 RESID 66 (E): H 8.633 8.633 8.283 0.350 RESID 67 (D): N 114.509 114.509 118.853 -4.344 RESID 67 (D): H 7.967 7.967 8.367 -0.400 RESID 68 (G): N 108.897 108.897 109.620 -0.723 RESID 68 (G): H 7.765 7.765 8.496 -0.731 RESID 69 (S): N 116.480 116.480 116.525 -0.045 RESID 69 (S): H 8.452 8.452 9.458 -1.006 RESID 70 (G): N 116.525 116.525 110.478 6.047 RESID 70 (G): H 10.847 10.847 8.137 2.710 RESID 71 (T): N 107.688 107.688 114.758 -7.070 RESID 71 (T): HA 4.914 4.914 4.841 0.073 RESID 71 (T): CA 58.346 58.346 60.412 -2.066 RESID 71 (T): CB 73.760 73.760 71.905 1.855 RESID 71 (T): H 7.664 7.664 7.544 0.120 RESID 72 (V): N 126.813 126.813 121.140 5.673 RESID 72 (V): HA 5.085 5.085 4.942 0.143 RESID 72 (V): CB 33.580 33.580 34.492 -0.911 RESID 72 (V): H 9.792 9.792 7.781 2.011 RESID 73 (D): N 128.665 128.665 124.615 4.050 RESID 73 (D): H 8.746 8.746 8.083 0.663 RESID 74 (F): N 118.267 118.267 117.912 0.355 RESID 74 (F): H 8.577 8.577 9.180 -0.603 RESID 75 (D): N 117.261 117.261 119.034 -1.773 RESID 75 (D): H 7.654 7.654 7.571 0.083 RESID 76 (E): N 120.396 120.396 120.869 -0.473 RESID 76 (E): HA 4.027 4.027 4.152 -0.125 RESID 76 (E): H 8.169 8.169 7.789 0.380 RESID 77 (F): N 122.823 122.823 121.004 1.819 RESID 77 (F): H 8.984 8.984 9.053 -0.069 RESID 78 (L): N 118.595 118.595 117.753 0.842 RESID 78 (L): HA 3.287 3.287 3.880 -0.593 RESID 78 (L): CA 58.115 58.115 58.004 0.111 RESID 78 (L): CB 41.353 41.353 40.176 1.177 RESID 78 (L): H 7.950 7.950 7.716 0.234 RESID 79 (V): N 118.101 118.101 118.233 -0.132 RESID 79 (V): HA 3.248 3.248 3.650 -0.402 RESID 79 (V): CA 66.900 66.900 66.397 0.503 RESID 79 (V): CB 30.899 30.899 31.114 -0.215 RESID 79 (V): H 6.947 6.947 7.474 -0.527 RESID 80 (M): N 119.853 119.853 117.305 2.548 RESID 80 (M): H 7.952 7.952 8.098 -0.146 RESID 81 (M): N 117.448 117.448 116.225 1.223 RESID 81 (M): H 8.110 8.110 7.553 0.557 RESID 82 (V): N 117.627 117.627 120.205 -2.578 RESID 82 (V): HA 3.962 3.962 3.635 0.327 RESID 82 (V): CA 66.067 66.067 66.154 -0.088 RESID 82 (V): CB 31.142 31.142 31.463 -0.321 RESID 82 (V): H 8.183 8.183 7.563 0.620 RESID 83 (R): N 120.495 120.495 120.243 0.252 RESID 83 (R): H 8.169 8.169 8.263 -0.094 RESID 84 (C): N 113.519 113.519 116.868 -3.349 RESID 84 (C): H 7.507 7.507 7.716 -0.209 RESID 85 (M): N 120.618 120.618 120.970 -0.352 RESID 85 (M): H 7.661 7.661 7.581 0.080 RESID 86 (K): N 120.147 120.147 118.064 2.083 RESID 86 (K): H 7.779 7.779 8.024 -0.245 N HA C CA CB H RESID 4 (I): -0.654 0.027 ----- 2.717 0.570 -0.198 RESID 5 (Y): 3.436 ----- ----- ----- ----- 0.675 RESID 6 (K): -0.262 ----- ----- ----- ----- 0.213 RESID 7 (A): -0.018 ----- ----- ----- -0.259 0.606 RESID 8 (A): -1.851 ----- ----- ----- -0.045 -0.162 RESID 9 (V): 2.357 0.017 ----- 0.821 0.835 0.225 RESID 10 (E): 0.302 0.053 ----- ----- ----- 0.155 RESID 11 (Q): -3.021 ----- ----- ----- ----- -0.139 RESID 12 (L): -0.199 0.021 ----- 1.049 -0.677 0.158 RESID 13 (T): 0.686 -0.066 ----- 0.690 ----- 0.688 RESID 14 (E): -0.435 ----- ----- ----- ----- -0.006 RESID 15 (E): -0.275 -0.049 ----- ----- ----- 0.776 RESID 16 (Q): 0.823 -0.458 ----- 1.805 ----- -0.150 RESID 17 (K): -2.540 ----- ----- ----- ----- 0.587 RESID 18 (N): ----- 0.095 ----- 0.301 -0.224 ----- RESID 19 (E): 4.155 0.031 ----- 1.429 -0.656 -0.226 RESID 20 (F): -2.841 ----- ----- ----- ----- 0.525 RESID 21 (K): 3.946 ----- ----- ----- ----- 0.521 RESID 22 (A): 0.425 ----- ----- ----- -0.112 0.436 RESID 23 (A): -2.860 ----- ----- ----- 0.572 0.510 RESID 24 (F): 3.982 ----- ----- ----- ----- 1.275 RESID 25 (D): -2.434 ----- ----- ----- ----- 1.013 RESID 26 (I): -1.247 -0.016 ----- ----- -0.189 -0.297 RESID 27 (F): 2.669 ----- ----- ----- ----- -0.579 RESID 28 (V): -4.989 -0.288 ----- 1.388 -0.331 0.265 RESID 29 (L): 0.338 ----- ----- ----- 1.236 -0.060 RESID 30 (G): 0.866 ----- ----- ----- ----- 0.624 RESID 31 (A): 2.686 ----- ----- ----- -0.149 0.388 RESID 32 (E): 4.469 -0.208 ----- ----- ----- 0.619 RESID 33 (D): -1.865 0.000 ----- ----- ----- -0.181 RESID 34 (G): -3.000 ----- ----- ----- ----- -0.652 RESID 35 (C): -3.705 ----- ----- ----- ----- 0.052 RESID 36 (I): 3.674 -0.533 ----- ----- -0.667 0.814 RESID 37 (S): 8.133 ----- ----- ----- ----- 0.689 RESID 38 (T): -1.207 0.040 ----- 1.625 ----- 0.684 RESID 39 (K): 1.873 ----- ----- ----- ----- -0.499 RESID 40 (E): 2.349 0.023 ----- ----- ----- -0.534 RESID 41 (L): -0.983 0.641 ----- 0.024 1.935 0.483 RESID 42 (G): -0.201 ----- ----- ----- ----- 0.129 RESID 43 (K): -0.500 ----- ----- ----- ----- -0.538 RESID 44 (V): 3.881 -0.451 ----- 1.335 0.660 -0.480 RESID 45 (M): -4.538 0.124 ----- ----- ----- 0.216 RESID 46 (R): -0.266 ----- ----- ----- ----- 0.388 RESID 47 (M): 5.898 -0.058 ----- ----- ----- 0.263 RESID 48 (L): -1.509 0.132 ----- -0.797 -1.105 -0.216 RESID 49 (G): 1.306 ----- ----- ----- ----- 0.078 RESID 50 (Q): -0.308 ----- ----- ----- ----- -0.050 RESID 51 (N): -0.358 ----- ----- ----- ----- 0.281 RESID 53 (T): 1.708 ----- ----- ----- ----- 0.779 RESID 55 (E): -1.388 -0.203 ----- ----- ----- 0.208 RESID 56 (E): 1.589 -0.234 ----- ----- ----- 0.227 RESID 57 (L): -2.384 0.189 ----- -0.714 1.317 -0.507 RESID 58 (Q): 0.310 ----- ----- ----- ----- -0.482 RESID 59 (E): -1.352 0.067 ----- ----- ----- -0.815 RESID 60 (M): 2.614 -0.334 ----- ----- ----- -0.950 RESID 61 (I): 0.603 -0.863 ----- 2.477 -2.497 -0.339 RESID 62 (D): -2.080 ----- ----- ----- ----- -0.266 RESID 63 (E): -2.293 -0.221 ----- ----- ----- -0.282 RESID 64 (V): -4.873 0.206 ----- 1.011 0.668 -0.284 RESID 65 (D): -0.719 ----- ----- ----- ----- -0.169 RESID 66 (E): 5.291 -0.142 ----- ----- ----- 0.350 RESID 67 (D): -4.344 ----- ----- ----- ----- -0.400 RESID 68 (G): -0.723 ----- ----- ----- ----- -0.731 RESID 69 (S): -0.045 ----- ----- ----- ----- -1.006 RESID 70 (G): 6.047 ----- ----- ----- ----- 2.710 RESID 71 (T): -7.070 0.073 ----- -2.066 1.855 0.120 RESID 72 (V): 5.673 0.143 ----- ----- -0.911 2.011 RESID 73 (D): 4.050 ----- ----- ----- ----- 0.663 RESID 74 (F): 0.355 ----- ----- ----- ----- -0.603 RESID 75 (D): -1.773 ----- ----- ----- ----- 0.083 RESID 76 (E): -0.473 -0.125 ----- ----- ----- 0.380 RESID 77 (F): 1.819 ----- ----- ----- ----- -0.069 RESID 78 (L): 0.842 -0.593 ----- 0.111 1.177 0.234 RESID 79 (V): -0.132 -0.402 ----- 0.503 -0.215 -0.527 RESID 80 (M): 2.548 ----- ----- ----- ----- -0.146 RESID 81 (M): 1.223 ----- ----- ----- ----- 0.557 RESID 82 (V): -2.578 0.327 ----- -0.088 -0.321 0.620 RESID 83 (R): 0.252 ----- ----- ----- ----- -0.094 RESID 84 (C): -3.349 ----- ----- ----- ----- -0.209 RESID 85 (M): -0.352 ----- ----- ----- ----- 0.080 RESID 86 (K): 2.083 ----- ----- ----- ----- -0.245 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 81 Average Difference: -0.246 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 37 Average Difference: 0.078 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 19 Average Difference: -0.717 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 25 Average Difference: -0.099 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 81 Average Difference: -0.129 +/- 0.598 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 121.972 0.956 RESID 3 (D): HA 4.466 4.466 4.925 -0.459 RESID 3 (D): H 8.538 8.538 8.564 -0.026 RESID 4 (I): N 119.305 119.305 120.872 -1.567 RESID 4 (I): HA 3.911 3.911 3.789 0.122 RESID 4 (I): CA 63.825 63.825 62.289 1.536 RESID 4 (I): CB 37.641 37.641 37.898 -0.257 RESID 4 (I): H 8.236 8.236 8.261 -0.025 RESID 5 (Y): N 120.903 120.903 118.995 1.908 RESID 5 (Y): H 7.618 7.618 7.453 0.165 RESID 6 (K): N 120.946 120.946 120.631 0.315 RESID 6 (K): H 7.894 7.894 8.647 -0.753 RESID 7 (A): N 120.284 120.284 120.409 -0.125 RESID 7 (A): CB 18.003 18.003 18.295 -0.292 RESID 7 (A): H 7.934 7.934 7.491 0.443 RESID 8 (A): N 119.988 119.988 121.804 -1.816 RESID 8 (A): CB 18.400 18.400 18.444 -0.044 RESID 8 (A): H 7.501 7.501 7.648 -0.147 RESID 9 (V): N 119.175 119.175 116.619 2.556 RESID 9 (V): HA 3.560 3.560 3.501 0.059 RESID 9 (V): CA 66.376 66.376 66.004 0.372 RESID 9 (V): CB 31.756 31.756 31.427 0.329 RESID 9 (V): H 8.077 8.077 7.728 0.349 RESID 10 (E): N 118.387 118.387 118.371 0.016 RESID 10 (E): HA 4.117 4.117 4.028 0.089 RESID 10 (E): H 7.802 7.802 7.650 0.152 RESID 11 (Q): N 114.922 114.922 118.913 -3.991 RESID 11 (Q): H 7.377 7.377 7.482 -0.105 RESID 12 (L): N 120.676 120.676 116.895 3.781 RESID 12 (L): HA 4.519 4.519 4.796 -0.277 RESID 12 (L): CA 55.203 55.203 53.507 1.696 RESID 12 (L): CB 43.094 43.094 43.225 -0.131 RESID 12 (L): H 7.388 7.388 7.239 0.149 RESID 13 (T): N 113.723 113.723 116.341 -2.618 RESID 13 (T): HA 4.438 4.438 4.536 -0.098 RESID 13 (T): CA 60.944 60.944 60.329 0.615 RESID 13 (T): H 8.875 8.875 8.147 0.728 RESID 14 (E): N 121.739 121.739 121.674 0.065 RESID 14 (E): H 9.003 9.003 8.874 0.129 RESID 15 (E): N 117.808 117.808 118.514 -0.706 RESID 15 (E): HA 4.078 4.078 4.159 -0.081 RESID 15 (E): H 8.538 8.538 8.578 -0.040 RESID 16 (Q): N 119.080 119.080 118.007 1.073 RESID 16 (Q): HA 3.907 3.907 4.323 -0.416 RESID 16 (Q): CA 59.022 59.022 57.252 1.770 RESID 16 (Q): H 7.875 7.875 7.901 -0.026 RESID 17 (K): N 118.934 118.934 121.539 -2.605 RESID 17 (K): H 8.650 8.650 8.047 0.603 RESID 18 (N): HA 4.557 4.557 4.514 0.043 RESID 18 (N): CA 56.041 56.041 56.178 -0.138 RESID 18 (N): CB 37.848 37.848 38.483 -0.635 RESID 19 (E): N 123.449 123.449 118.030 5.419 RESID 19 (E): HA 4.182 4.182 4.222 -0.040 RESID 19 (E): CA 60.157 60.157 58.475 1.682 RESID 19 (E): CB 29.385 29.385 30.140 -0.755 RESID 19 (E): H 8.131 8.131 8.376 -0.245 RESID 20 (F): N 117.873 117.873 120.887 -3.014 RESID 20 (F): H 8.645 8.645 8.182 0.463 RESID 21 (K): N 122.555 122.555 119.407 3.148 RESID 21 (K): H 8.781 8.781 8.928 -0.147 RESID 22 (A): N 121.657 121.657 121.862 -0.205 RESID 22 (A): CB 17.683 17.683 18.177 -0.494 RESID 22 (A): H 7.844 7.844 7.394 0.451 RESID 23 (A): N 119.044 119.044 121.880 -2.836 RESID 23 (A): CB 18.439 18.439 18.067 0.372 RESID 23 (A): H 8.141 8.141 7.550 0.591 RESID 24 (F): N 121.051 121.051 117.256 3.795 RESID 24 (F): H 8.942 8.942 7.862 1.080 RESID 25 (D): N 116.425 116.425 118.947 -2.522 RESID 25 (D): H 8.546 8.546 7.612 0.934 RESID 26 (I): N 119.584 119.584 120.793 -1.209 RESID 26 (I): HA 3.733 3.733 3.722 0.011 RESID 26 (I): CB 37.861 37.861 38.033 -0.172 RESID 26 (I): H 7.314 7.314 7.614 -0.300 RESID 27 (F): N 120.837 120.837 117.991 2.846 RESID 27 (F): H 8.103 8.103 8.625 -0.522 RESID 28 (V): N 107.855 107.855 112.894 -5.039 RESID 28 (V): HA 3.999 3.999 4.248 -0.249 RESID 28 (V): CA 61.754 61.754 60.341 1.413 RESID 28 (V): CB 31.509 31.509 31.671 -0.162 RESID 28 (V): H 7.555 7.555 7.200 0.355 RESID 29 (L): N 125.187 125.187 124.394 0.793 RESID 29 (L): CB 41.403 41.403 39.960 1.443 RESID 29 (L): H 7.229 7.229 7.289 -0.060 RESID 30 (G): N 111.816 111.816 110.260 1.556 RESID 30 (G): H 8.799 8.799 8.167 0.632 RESID 31 (A): N 124.151 124.151 121.722 2.429 RESID 31 (A): CB 19.773 19.773 20.007 -0.234 RESID 31 (A): H 7.946 7.946 7.489 0.457 RESID 32 (E): N 124.621 124.621 119.958 4.663 RESID 32 (E): HA 4.085 4.085 4.297 -0.212 RESID 32 (E): H 9.102 9.102 8.777 0.325 RESID 33 (D): N 115.935 115.935 120.192 -4.257 RESID 33 (D): HA 4.734 4.734 4.693 0.041 RESID 33 (D): H 8.199 8.199 8.439 -0.240 RESID 34 (G): N 105.713 105.713 108.057 -2.344 RESID 34 (G): H 7.653 7.653 8.072 -0.419 RESID 35 (C): N 113.447 113.447 116.826 -3.379 RESID 35 (C): H 7.621 7.621 7.749 -0.128 RESID 36 (I): N 119.384 119.384 118.427 0.957 RESID 36 (I): HA 3.866 3.866 4.184 -0.318 RESID 36 (I): CB 39.464 39.464 42.189 -2.725 RESID 36 (I): H 8.793 8.793 8.438 0.355 RESID 37 (S): N 125.951 125.951 118.629 7.322 RESID 37 (S): H 9.421 9.421 8.645 0.776 RESID 38 (T): N 112.286 112.286 117.249 -4.963 RESID 38 (T): HA 3.726 3.726 3.741 -0.015 RESID 38 (T): CA 66.708 66.708 65.613 1.095 RESID 38 (T): H 8.816 8.816 8.186 0.630 RESID 39 (K): N 122.672 122.672 119.571 3.101 RESID 39 (K): H 8.016 8.016 8.446 -0.430 RESID 40 (E): N 119.098 119.098 117.385 1.713 RESID 40 (E): HA 4.184 4.184 4.192 -0.008 RESID 40 (E): H 7.705 7.705 8.285 -0.580 RESID 41 (L): N 119.205 119.205 120.911 -1.706 RESID 41 (L): HA 4.110 4.110 3.307 0.803 RESID 41 (L): CA 57.688 57.688 57.261 0.427 RESID 41 (L): CB 42.510 42.510 41.498 1.012 RESID 41 (L): H 8.356 8.356 7.864 0.492 RESID 42 (G): N 105.741 105.741 105.608 0.133 RESID 42 (G): H 8.422 8.422 8.413 0.009 RESID 43 (K): N 120.666 120.666 121.179 -0.513 RESID 43 (K): H 7.265 7.265 7.757 -0.492 RESID 44 (V): N 119.328 119.328 115.175 4.153 RESID 44 (V): HA 3.456 3.456 3.788 -0.332 RESID 44 (V): CA 66.387 66.387 66.002 0.385 RESID 44 (V): CB 31.636 31.636 31.547 0.089 RESID 44 (V): H 7.488 7.488 7.883 -0.395 RESID 45 (M): N 116.122 116.122 120.866 -4.744 RESID 45 (M): HA 4.171 4.171 4.003 0.168 RESID 45 (M): H 8.357 8.357 7.172 1.185 RESID 46 (R): N 118.799 118.799 119.099 -0.300 RESID 46 (R): H 8.115 8.115 7.656 0.459 RESID 47 (M): N 122.183 122.183 116.196 5.987 RESID 47 (M): HA 4.233 4.233 4.253 -0.020 RESID 47 (M): H 7.866 7.866 7.769 0.097 RESID 48 (L): N 117.213 117.213 119.183 -1.970 RESID 48 (L): HA 4.357 4.357 4.220 0.137 RESID 48 (L): CA 54.678 54.678 55.665 -0.987 RESID 48 (L): CB 41.627 41.627 42.720 -1.093 RESID 48 (L): H 7.499 7.499 7.690 -0.191 RESID 49 (G): N 107.154 107.154 104.867 2.287 RESID 49 (G): H 7.841 7.841 7.784 0.057 RESID 50 (Q): N 118.411 118.411 118.209 0.202 RESID 50 (Q): H 8.014 8.014 8.004 0.010 RESID 51 (N): N 116.615 116.615 116.363 0.252 RESID 51 (N): H 8.716 8.716 8.474 0.242 RESID 53 (T): N 113.821 113.821 113.335 0.486 RESID 53 (T): H 8.801 8.801 8.373 0.428 RESID 55 (E): N 117.313 117.313 119.287 -1.974 RESID 55 (E): HA 4.022 4.022 4.203 -0.181 RESID 55 (E): H 8.751 8.751 8.698 0.053 RESID 56 (E): N 121.618 121.618 119.100 2.518 RESID 56 (E): HA 3.998 3.998 4.191 -0.193 RESID 56 (E): H 7.803 7.803 7.792 0.011 RESID 57 (L): N 119.131 119.131 121.313 -2.182 RESID 57 (L): HA 4.048 4.048 3.910 0.138 RESID 57 (L): CA 57.847 57.847 58.349 -0.502 RESID 57 (L): CB 42.643 42.643 41.807 0.836 RESID 57 (L): H 8.179 8.179 8.700 -0.521 RESID 58 (Q): N 117.777 117.777 117.237 0.540 RESID 58 (Q): H 7.945 7.945 8.216 -0.271 RESID 59 (E): N 119.087 119.087 120.859 -1.772 RESID 59 (E): HA 4.047 4.047 4.025 0.022 RESID 59 (E): H 7.887 7.887 8.722 -0.835 RESID 60 (M): N 117.618 117.618 114.456 3.162 RESID 60 (M): HA 3.921 3.921 4.473 -0.552 RESID 60 (M): H 7.702 7.702 8.300 -0.598 RESID 61 (I): N 118.070 118.070 116.564 1.506 RESID 61 (I): HA 3.347 3.347 4.094 -0.747 RESID 61 (I): CA 64.857 64.857 62.842 2.015 RESID 61 (I): CB 37.414 37.414 39.179 -1.765 RESID 61 (I): H 7.358 7.358 7.813 -0.455 RESID 62 (D): N 119.384 119.384 120.976 -1.592 RESID 62 (D): H 8.683 8.683 8.961 -0.278 RESID 63 (E): N 115.866 115.866 118.081 -2.215 RESID 63 (E): HA 4.030 4.030 4.110 -0.080 RESID 63 (E): H 7.612 7.612 8.083 -0.471 RESID 64 (V): N 107.501 107.501 111.507 -4.006 RESID 64 (V): HA 4.545 4.545 4.367 0.178 RESID 64 (V): CA 61.051 61.051 60.521 0.530 RESID 64 (V): CB 32.382 32.382 31.997 0.385 RESID 64 (V): H 7.239 7.239 7.371 -0.132 RESID 65 (D): N 121.745 121.745 122.577 -0.832 RESID 65 (D): H 7.584 7.584 7.940 -0.356 RESID 66 (E): N 128.227 128.227 122.762 5.465 RESID 66 (E): HA 4.186 4.186 4.358 -0.172 RESID 66 (E): H 8.633 8.633 8.457 0.176 RESID 67 (D): N 114.509 114.509 119.213 -4.704 RESID 67 (D): H 7.967 7.967 8.177 -0.210 RESID 68 (G): N 108.897 108.897 108.262 0.635 RESID 68 (G): H 7.765 7.765 8.009 -0.244 RESID 69 (S): N 116.480 116.480 117.008 -0.528 RESID 69 (S): H 8.452 8.452 8.243 0.209 RESID 70 (G): N 116.525 116.525 111.140 5.385 RESID 70 (G): H 10.847 10.847 8.176 2.671 RESID 71 (T): N 107.688 107.688 116.395 -8.707 RESID 71 (T): HA 4.914 4.914 5.334 -0.420 RESID 71 (T): CA 58.346 58.346 60.836 -2.490 RESID 71 (T): CB 73.760 73.760 70.906 2.854 RESID 71 (T): H 7.664 7.664 7.504 0.160 RESID 72 (V): N 126.813 126.813 124.588 2.225 RESID 72 (V): HA 5.085 5.085 4.674 0.411 RESID 72 (V): CB 33.580 33.580 34.798 -1.218 RESID 72 (V): H 9.792 9.792 7.981 1.811 RESID 73 (D): N 128.665 128.665 120.533 8.132 RESID 73 (D): H 8.746 8.746 8.091 0.655 RESID 74 (F): N 118.267 118.267 118.459 -0.192 RESID 74 (F): H 8.577 8.577 9.271 -0.694 RESID 75 (D): N 117.261 117.261 118.976 -1.715 RESID 75 (D): H 7.654 7.654 7.591 0.063 RESID 76 (E): N 120.396 120.396 120.935 -0.539 RESID 76 (E): HA 4.027 4.027 4.128 -0.102 RESID 76 (E): H 8.169 8.169 7.831 0.338 RESID 77 (F): N 122.823 122.823 121.297 1.526 RESID 77 (F): H 8.984 8.984 9.208 -0.224 RESID 78 (L): N 118.595 118.595 119.100 -0.505 RESID 78 (L): HA 3.287 3.287 3.781 -0.494 RESID 78 (L): CA 58.115 58.115 57.856 0.259 RESID 78 (L): CB 41.353 41.353 40.711 0.642 RESID 78 (L): H 7.950 7.950 7.724 0.226 RESID 79 (V): N 118.101 118.101 118.934 -0.833 RESID 79 (V): HA 3.248 3.248 3.448 -0.200 RESID 79 (V): CA 66.900 66.900 66.629 0.271 RESID 79 (V): CB 30.899 30.899 31.478 -0.579 RESID 79 (V): H 6.947 6.947 7.359 -0.412 RESID 80 (M): N 119.853 119.853 117.909 1.944 RESID 80 (M): H 7.952 7.952 7.652 0.300 RESID 81 (M): N 117.448 117.448 116.635 0.813 RESID 81 (M): H 8.110 8.110 7.875 0.235 RESID 82 (V): N 117.627 117.627 121.682 -4.055 RESID 82 (V): HA 3.962 3.962 3.574 0.388 RESID 82 (V): CA 66.067 66.067 66.416 -0.349 RESID 82 (V): CB 31.142 31.142 31.531 -0.389 RESID 82 (V): H 8.183 8.183 7.513 0.669 RESID 83 (R): N 120.495 120.495 120.221 0.274 RESID 83 (R): H 8.169 8.169 8.450 -0.281 RESID 84 (C): N 113.519 113.519 113.745 -0.226 RESID 84 (C): H 7.507 7.507 7.638 -0.131 RESID 85 (M): N 120.618 120.618 122.082 -1.464 RESID 85 (M): H 7.661 7.661 7.682 -0.021 RESID 86 (K): N 120.147 120.147 118.131 2.016 RESID 86 (K): H 7.779 7.779 8.031 -0.252 N HA C CA CB H RESID 4 (I): -1.567 0.122 ----- 1.536 -0.257 -0.025 RESID 5 (Y): 1.908 ----- ----- ----- ----- 0.165 RESID 6 (K): 0.315 ----- ----- ----- ----- -0.753 RESID 7 (A): -0.125 ----- ----- ----- -0.292 0.443 RESID 8 (A): -1.816 ----- ----- ----- -0.044 -0.147 RESID 9 (V): 2.556 0.059 ----- 0.372 0.329 0.349 RESID 10 (E): 0.016 0.089 ----- ----- ----- 0.152 RESID 11 (Q): -3.991 ----- ----- ----- ----- -0.105 RESID 12 (L): 3.781 -0.277 ----- 1.696 -0.131 0.149 RESID 13 (T): -2.618 -0.098 ----- 0.615 ----- 0.728 RESID 14 (E): 0.065 ----- ----- ----- ----- 0.129 RESID 15 (E): -0.706 -0.081 ----- ----- ----- -0.040 RESID 16 (Q): 1.073 -0.416 ----- 1.770 ----- -0.026 RESID 17 (K): -2.605 ----- ----- ----- ----- 0.603 RESID 18 (N): ----- 0.043 ----- -0.138 -0.635 ----- RESID 19 (E): 5.419 -0.040 ----- 1.682 -0.755 -0.245 RESID 20 (F): -3.014 ----- ----- ----- ----- 0.463 RESID 21 (K): 3.148 ----- ----- ----- ----- -0.147 RESID 22 (A): -0.205 ----- ----- ----- -0.494 0.451 RESID 23 (A): -2.836 ----- ----- ----- 0.372 0.591 RESID 24 (F): 3.795 ----- ----- ----- ----- 1.080 RESID 25 (D): -2.522 ----- ----- ----- ----- 0.934 RESID 26 (I): -1.209 0.011 ----- ----- -0.172 -0.300 RESID 27 (F): 2.846 ----- ----- ----- ----- -0.522 RESID 28 (V): -5.039 -0.249 ----- 1.413 -0.162 0.355 RESID 29 (L): 0.793 ----- ----- ----- 1.443 -0.060 RESID 30 (G): 1.556 ----- ----- ----- ----- 0.632 RESID 31 (A): 2.429 ----- ----- ----- -0.234 0.457 RESID 32 (E): 4.663 -0.212 ----- ----- ----- 0.325 RESID 33 (D): -4.257 0.041 ----- ----- ----- -0.240 RESID 34 (G): -2.344 ----- ----- ----- ----- -0.419 RESID 35 (C): -3.379 ----- ----- ----- ----- -0.128 RESID 36 (I): 0.957 -0.318 ----- ----- -2.725 0.355 RESID 37 (S): 7.322 ----- ----- ----- ----- 0.776 RESID 38 (T): -4.963 -0.015 ----- 1.095 ----- 0.630 RESID 39 (K): 3.101 ----- ----- ----- ----- -0.430 RESID 40 (E): 1.713 -0.008 ----- ----- ----- -0.580 RESID 41 (L): -1.706 0.803 ----- 0.427 1.012 0.492 RESID 42 (G): 0.133 ----- ----- ----- ----- 0.009 RESID 43 (K): -0.513 ----- ----- ----- ----- -0.492 RESID 44 (V): 4.153 -0.332 ----- 0.385 0.089 -0.395 RESID 45 (M): -4.744 0.168 ----- ----- ----- 1.185 RESID 46 (R): -0.300 ----- ----- ----- ----- 0.459 RESID 47 (M): 5.987 -0.020 ----- ----- ----- 0.097 RESID 48 (L): -1.970 0.137 ----- -0.987 -1.093 -0.191 RESID 49 (G): 2.287 ----- ----- ----- ----- 0.057 RESID 50 (Q): 0.202 ----- ----- ----- ----- 0.010 RESID 51 (N): 0.252 ----- ----- ----- ----- 0.242 RESID 53 (T): 0.486 ----- ----- ----- ----- 0.428 RESID 55 (E): -1.974 -0.181 ----- ----- ----- 0.053 RESID 56 (E): 2.518 -0.193 ----- ----- ----- 0.011 RESID 57 (L): -2.182 0.138 ----- -0.502 0.836 -0.521 RESID 58 (Q): 0.540 ----- ----- ----- ----- -0.271 RESID 59 (E): -1.772 0.022 ----- ----- ----- -0.835 RESID 60 (M): 3.162 -0.552 ----- ----- ----- -0.598 RESID 61 (I): 1.506 -0.747 ----- 2.015 -1.765 -0.455 RESID 62 (D): -1.592 ----- ----- ----- ----- -0.278 RESID 63 (E): -2.215 -0.080 ----- ----- ----- -0.471 RESID 64 (V): -4.006 0.178 ----- 0.530 0.385 -0.132 RESID 65 (D): -0.832 ----- ----- ----- ----- -0.356 RESID 66 (E): 5.465 -0.172 ----- ----- ----- 0.176 RESID 67 (D): -4.704 ----- ----- ----- ----- -0.210 RESID 68 (G): 0.635 ----- ----- ----- ----- -0.244 RESID 69 (S): -0.528 ----- ----- ----- ----- 0.209 RESID 70 (G): 5.385 ----- ----- ----- ----- 2.671 RESID 71 (T): -8.707 -0.420 ----- -2.490 2.854 0.160 RESID 72 (V): 2.225 0.411 ----- ----- -1.218 1.811 RESID 73 (D): 8.132 ----- ----- ----- ----- 0.655 RESID 74 (F): -0.192 ----- ----- ----- ----- -0.694 RESID 75 (D): -1.715 ----- ----- ----- ----- 0.063 RESID 76 (E): -0.539 -0.102 ----- ----- ----- 0.338 RESID 77 (F): 1.526 ----- ----- ----- ----- -0.224 RESID 78 (L): -0.505 -0.494 ----- 0.259 0.642 0.226 RESID 79 (V): -0.833 -0.200 ----- 0.271 -0.579 -0.412 RESID 80 (M): 1.944 ----- ----- ----- ----- 0.300 RESID 81 (M): 0.813 ----- ----- ----- ----- 0.235 RESID 82 (V): -4.055 0.388 ----- -0.349 -0.389 0.669 RESID 83 (R): 0.274 ----- ----- ----- ----- -0.281 RESID 84 (C): -0.226 ----- ----- ----- ----- -0.131 RESID 85 (M): -1.464 ----- ----- ----- ----- -0.021 RESID 86 (K): 2.016 ----- ----- ----- ----- -0.252 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 81 Average Difference: -0.094 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 37 Average Difference: 0.083 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 19 Average Difference: -0.505 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 25 Average Difference: 0.119 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 81 Average Difference: -0.107 +/- 0.550 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (D): N 122.928 122.928 121.374 1.554 RESID 3 (D): HA 4.466 4.466 4.464 0.002 RESID 3 (D): H 8.538 8.538 8.506 0.032 RESID 4 (I): N 119.305 119.305 120.499 -1.194 RESID 4 (I): HA 3.911 3.911 3.879 0.032 RESID 4 (I): CA 63.825 63.825 62.792 1.033 RESID 4 (I): CB 37.641 37.641 38.090 -0.449 RESID 4 (I): H 8.236 8.236 8.377 -0.141 RESID 5 (Y): N 120.903 120.903 116.655 4.248 RESID 5 (Y): H 7.618 7.618 6.882 0.736 RESID 6 (K): N 120.946 120.946 121.402 -0.456 RESID 6 (K): H 7.894 7.894 7.721 0.173 RESID 7 (A): N 120.284 120.284 120.645 -0.361 RESID 7 (A): CB 18.003 18.003 18.331 -0.327 RESID 7 (A): H 7.934 7.934 7.338 0.596 RESID 8 (A): N 119.988 119.988 121.562 -1.574 RESID 8 (A): CB 18.400 18.400 18.449 -0.049 RESID 8 (A): H 7.501 7.501 7.665 -0.164 RESID 9 (V): N 119.175 119.175 116.068 3.107 RESID 9 (V): HA 3.560 3.560 3.639 -0.079 RESID 9 (V): CA 66.376 66.376 65.721 0.656 RESID 9 (V): CB 31.756 31.756 31.638 0.118 RESID 9 (V): H 8.077 8.077 7.862 0.215 RESID 10 (E): N 118.387 118.387 117.400 0.987 RESID 10 (E): HA 4.117 4.117 4.062 0.055 RESID 10 (E): H 7.802 7.802 7.650 0.152 RESID 11 (Q): N 114.922 114.922 119.094 -4.172 RESID 11 (Q): H 7.377 7.377 7.551 -0.174 RESID 12 (L): N 120.676 120.676 120.109 0.567 RESID 12 (L): HA 4.519 4.519 4.698 -0.179 RESID 12 (L): CA 55.203 55.203 53.900 1.303 RESID 12 (L): CB 43.094 43.094 44.499 -1.405 RESID 12 (L): H 7.388 7.388 7.223 0.165 RESID 13 (T): N 113.723 113.723 117.959 -4.236 RESID 13 (T): HA 4.438 4.438 4.602 -0.164 RESID 13 (T): CA 60.944 60.944 60.686 0.258 RESID 13 (T): H 8.875 8.875 8.159 0.716 RESID 14 (E): N 121.739 121.739 123.025 -1.286 RESID 14 (E): H 9.003 9.003 9.027 -0.024 RESID 15 (E): N 117.808 117.808 117.684 0.124 RESID 15 (E): HA 4.078 4.078 4.057 0.021 RESID 15 (E): H 8.538 8.538 8.573 -0.035 RESID 16 (Q): N 119.080 119.080 117.936 1.144 RESID 16 (Q): HA 3.907 3.907 3.997 -0.090 RESID 16 (Q): CA 59.022 59.022 57.535 1.487 RESID 16 (Q): H 7.875 7.875 7.906 -0.031 RESID 17 (K): N 118.934 118.934 120.719 -1.785 RESID 17 (K): H 8.650 8.650 7.807 0.843 RESID 18 (N): HA 4.557 4.557 4.444 0.113 RESID 18 (N): CA 56.041 56.041 56.178 -0.137 RESID 18 (N): CB 37.848 37.848 38.466 -0.618 RESID 19 (E): N 123.449 123.449 119.041 4.408 RESID 19 (E): HA 4.182 4.182 4.199 -0.017 RESID 19 (E): CA 60.157 60.157 58.868 1.289 RESID 19 (E): CB 29.385 29.385 29.946 -0.561 RESID 19 (E): H 8.131 8.131 8.195 -0.064 RESID 20 (F): N 117.873 117.873 119.164 -1.291 RESID 20 (F): H 8.645 8.645 7.927 0.718 RESID 21 (K): N 122.555 122.555 119.808 2.747 RESID 21 (K): H 8.781 8.781 8.872 -0.091 RESID 22 (A): N 121.657 121.657 121.474 0.183 RESID 22 (A): CB 17.683 17.683 18.191 -0.508 RESID 22 (A): H 7.844 7.844 7.652 0.192 RESID 23 (A): N 119.044 119.044 121.924 -2.880 RESID 23 (A): CB 18.439 18.439 17.928 0.511 RESID 23 (A): H 8.141 8.141 7.610 0.531 RESID 24 (F): N 121.051 121.051 117.887 3.164 RESID 24 (F): H 8.942 8.942 8.130 0.812 RESID 25 (D): N 116.425 116.425 119.083 -2.658 RESID 25 (D): H 8.546 8.546 7.692 0.854 RESID 26 (I): N 119.584 119.584 120.731 -1.147 RESID 26 (I): HA 3.733 3.733 3.718 0.015 RESID 26 (I): CB 37.861 37.861 38.029 -0.168 RESID 26 (I): H 7.314 7.314 7.597 -0.283 RESID 27 (F): N 120.837 120.837 118.387 2.450 RESID 27 (F): H 8.103 8.103 8.742 -0.639 RESID 28 (V): N 107.855 107.855 118.002 -10.147 RESID 28 (V): HA 3.999 3.999 4.035 -0.036 RESID 28 (V): CA 61.754 61.754 60.573 1.181 RESID 28 (V): CB 31.509 31.509 31.764 -0.255 RESID 28 (V): H 7.555 7.555 7.250 0.305 RESID 29 (L): N 125.187 125.187 124.140 1.047 RESID 29 (L): CB 41.403 41.403 40.415 0.988 RESID 29 (L): H 7.229 7.229 7.211 0.018 RESID 30 (G): N 111.816 111.816 112.219 -0.403 RESID 30 (G): H 8.799 8.799 8.017 0.782 RESID 31 (A): N 124.151 124.151 121.831 2.320 RESID 31 (A): CB 19.773 19.773 19.560 0.213 RESID 31 (A): H 7.946 7.946 7.439 0.507 RESID 32 (E): N 124.621 124.621 119.044 5.577 RESID 32 (E): HA 4.085 4.085 4.255 -0.170 RESID 32 (E): H 9.102 9.102 8.466 0.636 RESID 33 (D): N 115.935 115.935 117.856 -1.921 RESID 33 (D): HA 4.734 4.734 4.702 0.032 RESID 33 (D): H 8.199 8.199 8.393 -0.194 RESID 34 (G): N 105.713 105.713 108.243 -2.530 RESID 34 (G): H 7.653 7.653 8.213 -0.560 RESID 35 (C): N 113.447 113.447 117.026 -3.579 RESID 35 (C): H 7.621 7.621 7.716 -0.095 RESID 36 (I): N 119.384 119.384 118.162 1.222 RESID 36 (I): HA 3.866 3.866 4.187 -0.321 RESID 36 (I): CB 39.464 39.464 42.128 -2.664 RESID 36 (I): H 8.793 8.793 8.687 0.106 RESID 37 (S): N 125.951 125.951 118.445 7.506 RESID 37 (S): H 9.421 9.421 8.591 0.830 RESID 38 (T): N 112.286 112.286 117.135 -4.849 RESID 38 (T): HA 3.726 3.726 3.693 0.033 RESID 38 (T): CA 66.708 66.708 65.984 0.724 RESID 38 (T): H 8.816 8.816 8.273 0.543 RESID 39 (K): N 122.672 122.672 120.240 2.432 RESID 39 (K): H 8.016 8.016 8.340 -0.324 RESID 40 (E): N 119.098 119.098 118.325 0.773 RESID 40 (E): HA 4.184 4.184 4.224 -0.040 RESID 40 (E): H 7.705 7.705 8.192 -0.487 RESID 41 (L): N 119.205 119.205 120.152 -0.947 RESID 41 (L): HA 4.110 4.110 3.261 0.849 RESID 41 (L): CA 57.688 57.688 57.195 0.493 RESID 41 (L): CB 42.510 42.510 41.322 1.188 RESID 41 (L): H 8.356 8.356 7.886 0.470 RESID 42 (G): N 105.741 105.741 105.860 -0.119 RESID 42 (G): H 8.422 8.422 8.404 0.018 RESID 43 (K): N 120.666 120.666 121.281 -0.615 RESID 43 (K): H 7.265 7.265 7.767 -0.502 RESID 44 (V): N 119.328 119.328 116.073 3.255 RESID 44 (V): HA 3.456 3.456 3.929 -0.473 RESID 44 (V): CA 66.387 66.387 65.071 1.316 RESID 44 (V): CB 31.636 31.636 30.657 0.979 RESID 44 (V): H 7.488 7.488 8.089 -0.601 RESID 45 (M): N 116.122 116.122 120.864 -4.742 RESID 45 (M): HA 4.171 4.171 4.022 0.149 RESID 45 (M): H 8.357 8.357 7.221 1.136 RESID 46 (R): N 118.799 118.799 117.838 0.961 RESID 46 (R): H 8.115 8.115 7.662 0.453 RESID 47 (M): N 122.183 122.183 116.458 5.725 RESID 47 (M): HA 4.233 4.233 4.255 -0.022 RESID 47 (M): H 7.866 7.866 7.661 0.205 RESID 48 (L): N 117.213 117.213 118.705 -1.492 RESID 48 (L): HA 4.357 4.357 4.202 0.155 RESID 48 (L): CA 54.678 54.678 55.615 -0.937 RESID 48 (L): CB 41.627 41.627 42.791 -1.164 RESID 48 (L): H 7.499 7.499 7.724 -0.225 RESID 49 (G): N 107.154 107.154 105.290 1.864 RESID 49 (G): H 7.841 7.841 7.809 0.032 RESID 50 (Q): N 118.411 118.411 118.117 0.294 RESID 50 (Q): H 8.014 8.014 8.084 -0.070 RESID 51 (N): N 116.615 116.615 115.741 0.874 RESID 51 (N): H 8.716 8.716 8.465 0.251 RESID 53 (T): N 113.821 113.821 114.176 -0.355 RESID 53 (T): H 8.801 8.801 8.411 0.390 RESID 55 (E): N 117.313 117.313 117.527 -0.214 RESID 55 (E): HA 4.022 4.022 4.193 -0.171 RESID 55 (E): H 8.751 8.751 8.587 0.164 RESID 56 (E): N 121.618 121.618 120.050 1.568 RESID 56 (E): HA 3.998 3.998 4.184 -0.186 RESID 56 (E): H 7.803 7.803 7.584 0.219 RESID 57 (L): N 119.131 119.131 121.589 -2.458 RESID 57 (L): HA 4.048 4.048 3.861 0.187 RESID 57 (L): CA 57.847 57.847 58.051 -0.204 RESID 57 (L): CB 42.643 42.643 41.362 1.281 RESID 57 (L): H 8.179 8.179 8.570 -0.391 RESID 58 (Q): N 117.777 117.777 117.924 -0.147 RESID 58 (Q): H 7.945 7.945 8.206 -0.261 RESID 59 (E): N 119.087 119.087 121.355 -2.268 RESID 59 (E): HA 4.047 4.047 3.989 0.058 RESID 59 (E): H 7.887 7.887 8.843 -0.956 RESID 60 (M): N 117.618 117.618 115.574 2.044 RESID 60 (M): HA 3.921 3.921 4.311 -0.390 RESID 60 (M): H 7.702 7.702 8.370 -0.668 RESID 61 (I): N 118.070 118.070 113.461 4.609 RESID 61 (I): HA 3.347 3.347 4.238 -0.891 RESID 61 (I): CA 64.857 64.857 62.477 2.380 RESID 61 (I): CB 37.414 37.414 39.272 -1.857 RESID 61 (I): H 7.358 7.358 7.639 -0.281 RESID 62 (D): N 119.384 119.384 121.544 -2.160 RESID 62 (D): H 8.683 8.683 8.876 -0.193 RESID 63 (E): N 115.866 115.866 118.919 -3.053 RESID 63 (E): HA 4.030 4.030 4.187 -0.157 RESID 63 (E): H 7.612 7.612 7.864 -0.252 RESID 64 (V): N 107.501 107.501 112.770 -5.269 RESID 64 (V): HA 4.545 4.545 4.434 0.111 RESID 64 (V): CA 61.051 61.051 60.307 0.744 RESID 64 (V): CB 32.382 32.382 32.010 0.372 RESID 64 (V): H 7.239 7.239 7.347 -0.108 RESID 65 (D): N 121.745 121.745 122.522 -0.777 RESID 65 (D): H 7.584 7.584 7.801 -0.217 RESID 66 (E): N 128.227 128.227 123.321 4.906 RESID 66 (E): HA 4.186 4.186 4.364 -0.178 RESID 66 (E): H 8.633 8.633 8.553 0.080 RESID 67 (D): N 114.509 114.509 117.494 -2.985 RESID 67 (D): H 7.967 7.967 8.482 -0.515 RESID 68 (G): N 108.897 108.897 109.615 -0.718 RESID 68 (G): H 7.765 7.765 9.107 -1.342 RESID 69 (S): N 116.480 116.480 117.199 -0.719 RESID 69 (S): H 8.452 8.452 7.841 0.611 RESID 70 (G): N 116.525 116.525 108.882 7.643 RESID 70 (G): H 10.847 10.847 8.238 2.609 RESID 71 (T): N 107.688 107.688 117.062 -9.374 RESID 71 (T): HA 4.914 4.914 4.722 0.192 RESID 71 (T): CA 58.346 58.346 61.045 -2.699 RESID 71 (T): CB 73.760 73.760 71.094 2.666 RESID 71 (T): H 7.664 7.664 7.666 -0.002 RESID 72 (V): N 126.813 126.813 121.186 5.627 RESID 72 (V): HA 5.085 5.085 4.970 0.115 RESID 72 (V): CB 33.580 33.580 34.400 -0.820 RESID 72 (V): H 9.792 9.792 7.845 1.947 RESID 73 (D): N 128.665 128.665 122.743 5.922 RESID 73 (D): H 8.746 8.746 8.187 0.559 RESID 74 (F): N 118.267 118.267 118.442 -0.175 RESID 74 (F): H 8.577 8.577 8.155 0.421 RESID 75 (D): N 117.261 117.261 119.062 -1.801 RESID 75 (D): H 7.654 7.654 8.440 -0.786 RESID 76 (E): N 120.396 120.396 121.206 -0.810 RESID 76 (E): HA 4.027 4.027 4.132 -0.105 RESID 76 (E): H 8.169 8.169 8.215 -0.046 RESID 77 (F): N 122.823 122.823 121.185 1.638 RESID 77 (F): H 8.984 8.984 8.968 0.016 RESID 78 (L): N 118.595 118.595 118.212 0.383 RESID 78 (L): HA 3.287 3.287 3.511 -0.224 RESID 78 (L): CA 58.115 58.115 57.795 0.320 RESID 78 (L): CB 41.353 41.353 41.600 -0.247 RESID 78 (L): H 7.950 7.950 7.597 0.353 RESID 79 (V): N 118.101 118.101 118.580 -0.479 RESID 79 (V): HA 3.248 3.248 3.495 -0.247 RESID 79 (V): CA 66.900 66.900 66.594 0.306 RESID 79 (V): CB 30.899 30.899 31.607 -0.708 RESID 79 (V): H 6.947 6.947 7.436 -0.489 RESID 80 (M): N 119.853 119.853 117.771 2.082 RESID 80 (M): H 7.952 7.952 7.531 0.421 RESID 81 (M): N 117.448 117.448 116.322 1.126 RESID 81 (M): H 8.110 8.110 7.800 0.310 RESID 82 (V): N 117.627 117.627 120.371 -2.744 RESID 82 (V): HA 3.962 3.962 3.653 0.309 RESID 82 (V): CA 66.067 66.067 66.118 -0.051 RESID 82 (V): CB 31.142 31.142 31.405 -0.263 RESID 82 (V): H 8.183 8.183 7.425 0.758 RESID 83 (R): N 120.495 120.495 118.600 1.895 RESID 83 (R): H 8.169 8.169 8.167 0.002 RESID 84 (C): N 113.519 113.519 117.526 -4.007 RESID 84 (C): H 7.507 7.507 7.708 -0.201 RESID 85 (M): N 120.618 120.618 120.776 -0.158 RESID 85 (M): H 7.661 7.661 7.488 0.173 RESID 86 (K): N 120.147 120.147 118.207 1.940 RESID 86 (K): H 7.779 7.779 8.122 -0.343 N HA C CA CB H RESID 4 (I): -1.194 0.032 ----- 1.033 -0.449 -0.141 RESID 5 (Y): 4.248 ----- ----- ----- ----- 0.736 RESID 6 (K): -0.456 ----- ----- ----- ----- 0.173 RESID 7 (A): -0.361 ----- ----- ----- -0.327 0.596 RESID 8 (A): -1.574 ----- ----- ----- -0.049 -0.164 RESID 9 (V): 3.107 -0.079 ----- 0.656 0.118 0.215 RESID 10 (E): 0.987 0.055 ----- ----- ----- 0.152 RESID 11 (Q): -4.172 ----- ----- ----- ----- -0.174 RESID 12 (L): 0.567 -0.179 ----- 1.303 -1.405 0.165 RESID 13 (T): -4.236 -0.164 ----- 0.258 ----- 0.716 RESID 14 (E): -1.286 ----- ----- ----- ----- -0.024 RESID 15 (E): 0.124 0.021 ----- ----- ----- -0.035 RESID 16 (Q): 1.144 -0.090 ----- 1.487 ----- -0.031 RESID 17 (K): -1.785 ----- ----- ----- ----- 0.843 RESID 18 (N): ----- 0.113 ----- -0.137 -0.618 ----- RESID 19 (E): 4.408 -0.017 ----- 1.289 -0.561 -0.064 RESID 20 (F): -1.291 ----- ----- ----- ----- 0.718 RESID 21 (K): 2.747 ----- ----- ----- ----- -0.091 RESID 22 (A): 0.183 ----- ----- ----- -0.508 0.192 RESID 23 (A): -2.880 ----- ----- ----- 0.511 0.531 RESID 24 (F): 3.164 ----- ----- ----- ----- 0.812 RESID 25 (D): -2.658 ----- ----- ----- ----- 0.854 RESID 26 (I): -1.147 0.015 ----- ----- -0.168 -0.283 RESID 27 (F): 2.450 ----- ----- ----- ----- -0.639 RESID 28 (V): -10.147 -0.036 ----- 1.181 -0.255 0.305 RESID 29 (L): 1.047 ----- ----- ----- 0.988 0.018 RESID 30 (G): -0.403 ----- ----- ----- ----- 0.782 RESID 31 (A): 2.320 ----- ----- ----- 0.213 0.507 RESID 32 (E): 5.577 -0.170 ----- ----- ----- 0.636 RESID 33 (D): -1.921 0.032 ----- ----- ----- -0.194 RESID 34 (G): -2.530 ----- ----- ----- ----- -0.560 RESID 35 (C): -3.579 ----- ----- ----- ----- -0.095 RESID 36 (I): 1.222 -0.321 ----- ----- -2.664 0.106 RESID 37 (S): 7.506 ----- ----- ----- ----- 0.830 RESID 38 (T): -4.849 0.033 ----- 0.724 ----- 0.543 RESID 39 (K): 2.432 ----- ----- ----- ----- -0.324 RESID 40 (E): 0.773 -0.040 ----- ----- ----- -0.487 RESID 41 (L): -0.947 0.849 ----- 0.493 1.188 0.470 RESID 42 (G): -0.119 ----- ----- ----- ----- 0.018 RESID 43 (K): -0.615 ----- ----- ----- ----- -0.502 RESID 44 (V): 3.255 -0.473 ----- 1.316 0.979 -0.601 RESID 45 (M): -4.742 0.149 ----- ----- ----- 1.136 RESID 46 (R): 0.961 ----- ----- ----- ----- 0.453 RESID 47 (M): 5.725 -0.022 ----- ----- ----- 0.205 RESID 48 (L): -1.492 0.155 ----- -0.937 -1.164 -0.225 RESID 49 (G): 1.864 ----- ----- ----- ----- 0.032 RESID 50 (Q): 0.294 ----- ----- ----- ----- -0.070 RESID 51 (N): 0.874 ----- ----- ----- ----- 0.251 RESID 53 (T): -0.355 ----- ----- ----- ----- 0.390 RESID 55 (E): -0.214 -0.171 ----- ----- ----- 0.164 RESID 56 (E): 1.568 -0.186 ----- ----- ----- 0.219 RESID 57 (L): -2.458 0.187 ----- -0.204 1.281 -0.391 RESID 58 (Q): -0.147 ----- ----- ----- ----- -0.261 RESID 59 (E): -2.268 0.058 ----- ----- ----- -0.956 RESID 60 (M): 2.044 -0.390 ----- ----- ----- -0.668 RESID 61 (I): 4.609 -0.891 ----- 2.380 -1.857 -0.281 RESID 62 (D): -2.160 ----- ----- ----- ----- -0.193 RESID 63 (E): -3.053 -0.157 ----- ----- ----- -0.252 RESID 64 (V): -5.269 0.111 ----- 0.744 0.372 -0.108 RESID 65 (D): -0.777 ----- ----- ----- ----- -0.217 RESID 66 (E): 4.906 -0.178 ----- ----- ----- 0.080 RESID 67 (D): -2.985 ----- ----- ----- ----- -0.515 RESID 68 (G): -0.718 ----- ----- ----- ----- -1.342 RESID 69 (S): -0.719 ----- ----- ----- ----- 0.611 RESID 70 (G): 7.643 ----- ----- ----- ----- 2.609 RESID 71 (T): -9.374 0.192 ----- -2.699 2.666 -0.002 RESID 72 (V): 5.627 0.115 ----- ----- -0.820 1.947 RESID 73 (D): 5.922 ----- ----- ----- ----- 0.559 RESID 74 (F): -0.175 ----- ----- ----- ----- 0.421 RESID 75 (D): -1.801 ----- ----- ----- ----- -0.786 RESID 76 (E): -0.810 -0.105 ----- ----- ----- -0.046 RESID 77 (F): 1.638 ----- ----- ----- ----- 0.016 RESID 78 (L): 0.383 -0.224 ----- 0.320 -0.247 0.353 RESID 79 (V): -0.479 -0.247 ----- 0.306 -0.708 -0.489 RESID 80 (M): 2.082 ----- ----- ----- ----- 0.421 RESID 81 (M): 1.126 ----- ----- ----- ----- 0.310 RESID 82 (V): -2.744 0.309 ----- -0.051 -0.263 0.758 RESID 83 (R): 1.895 ----- ----- ----- ----- 0.002 RESID 84 (C): -4.007 ----- ----- ----- ----- -0.201 RESID 85 (M): -0.158 ----- ----- ----- ----- 0.173 RESID 86 (K): 1.940 ----- ----- ----- ----- -0.343 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 81 Average Difference: -0.060 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 37 Average Difference: 0.046 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 19 Average Difference: -0.498 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 25 Average Difference: 0.150 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 81 Average Difference: -0.127 +/- 0.580 ppm