For BMRB entry 25636: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.494 -0.108 RESID 2 (P): CA 62.756 62.756 62.428 0.328 RESID 2 (P): CB 32.034 32.034 32.715 -0.681 RESID 3 (A): N 124.343 124.343 123.404 0.939 RESID 3 (A): HA 4.306 4.306 4.513 -0.207 RESID 3 (A): CA 52.756 52.756 51.636 1.120 RESID 3 (A): CB 19.935 19.935 19.803 0.132 RESID 3 (A): H 8.192 8.192 8.330 -0.138 RESID 4 (R): N 119.928 119.928 124.006 -4.078 RESID 4 (R): HA 4.323 4.323 4.640 -0.317 RESID 4 (R): CA 56.231 56.231 55.021 1.210 RESID 4 (R): CB 33.629 33.629 30.955 2.674 RESID 4 (R): H 9.195 9.195 8.515 0.679 RESID 5 (F): N 119.084 119.084 121.520 -2.436 RESID 5 (F): HA 5.321 5.321 4.753 0.568 RESID 5 (F): CA 56.914 56.914 57.428 -0.514 RESID 5 (F): CB 43.554 43.554 43.385 0.169 RESID 5 (F): H 9.242 9.242 8.387 0.855 RESID 6 (C): N 116.173 116.173 119.074 -2.901 RESID 6 (C): HA 5.281 5.281 4.938 0.343 RESID 6 (C): CA 54.262 54.262 58.060 -3.798 RESID 6 (C): CB 39.730 39.730 29.516 10.214 RESID 6 (C): H 9.204 9.204 8.521 0.683 RESID 7 (V): N 126.228 126.228 121.032 5.196 RESID 7 (V): HA 4.314 4.314 4.295 0.019 RESID 7 (V): CA 60.665 60.665 60.705 -0.040 RESID 7 (V): CB 32.359 32.359 34.776 -2.417 RESID 7 (V): H 9.474 9.474 8.958 0.516 RESID 8 (Y): N 123.478 123.478 123.845 -0.367 RESID 8 (Y): HA 5.120 5.120 4.765 0.355 RESID 8 (Y): CA 57.174 57.174 56.503 0.671 RESID 8 (Y): CB 40.918 40.918 42.022 -1.104 RESID 8 (Y): H 8.195 8.195 7.783 0.412 RESID 9 (Y): N 119.745 119.745 121.760 -2.015 RESID 9 (Y): HA 5.209 5.209 4.817 0.392 RESID 9 (Y): CA 56.930 56.930 56.844 0.086 RESID 9 (Y): CB 44.026 44.026 42.304 1.722 RESID 9 (Y): H 9.410 9.410 7.827 1.583 RESID 10 (D): N 118.515 118.515 119.417 -0.902 RESID 10 (D): HA 5.203 5.203 5.033 0.170 RESID 10 (D): CA 52.879 52.879 52.947 -0.067 RESID 10 (D): CB 41.522 41.522 45.401 -3.878 RESID 10 (D): H 8.948 8.948 8.472 0.476 RESID 11 (G): N 114.853 114.853 108.958 5.895 RESID 11 (G): CA 44.213 44.213 46.528 -2.315 RESID 11 (G): H 9.014 9.014 8.681 0.333 RESID 12 (H): N 114.423 114.423 121.958 -7.535 RESID 12 (H): HA 4.415 4.415 4.447 -0.032 RESID 12 (H): CA 56.572 56.572 55.112 1.460 RESID 12 (H): CB 32.017 32.017 32.687 -0.670 RESID 12 (H): H 8.133 8.133 8.079 0.054 RESID 13 (L): N 123.763 123.763 124.985 -1.222 RESID 13 (L): HA 4.777 4.777 4.269 0.508 RESID 13 (L): CA 52.049 52.049 54.123 -2.074 RESID 13 (L): CB 41.569 41.569 42.546 -0.977 RESID 13 (L): H 8.385 8.385 8.645 -0.260 RESID 14 (P): HA 3.707 3.707 4.321 -0.614 RESID 14 (P): CA 65.579 65.579 64.050 1.529 RESID 14 (P): CB 31.895 31.895 32.094 -0.200 RESID 15 (A): N 115.114 115.114 120.532 -5.418 RESID 15 (A): HA 4.149 4.149 4.261 -0.112 RESID 15 (A): CA 54.628 54.628 54.039 0.589 RESID 15 (A): CB 19.577 19.577 19.042 0.535 RESID 15 (A): H 8.162 8.162 8.026 0.136 RESID 16 (T): N 102.057 102.057 111.939 -9.882 RESID 16 (T): HA 4.553 4.553 4.407 0.146 RESID 16 (T): CA 60.331 60.331 60.662 -0.331 RESID 16 (T): CB 70.574 70.574 69.685 0.889 RESID 16 (T): H 7.153 7.153 7.638 -0.485 RESID 17 (R): N 122.509 122.509 123.118 -0.609 RESID 17 (R): HA 4.716 4.716 4.213 0.503 RESID 17 (R): CA 56.296 56.296 56.974 -0.678 RESID 17 (R): CB 30.021 30.021 30.625 -0.604 RESID 17 (R): H 7.901 7.901 7.651 0.250 RESID 18 (V): N 122.027 122.027 120.624 1.403 RESID 18 (V): HA 4.293 4.293 4.284 0.009 RESID 18 (V): CA 61.462 61.462 61.792 -0.330 RESID 18 (V): CB 35.247 35.247 34.284 0.963 RESID 18 (V): H 8.568 8.568 8.651 -0.083 RESID 19 (L): N 130.327 130.327 127.300 3.027 RESID 19 (L): HA 3.718 3.718 4.237 -0.519 RESID 19 (L): CA 57.467 57.467 55.433 2.034 RESID 19 (L): CB 41.862 41.862 42.700 -0.839 RESID 19 (L): H 8.670 8.670 8.502 0.168 RESID 20 (L): N 126.389 126.389 128.534 -2.145 RESID 20 (L): HA 4.588 4.588 4.347 0.241 RESID 20 (L): CA 55.873 55.873 56.255 -0.382 RESID 20 (L): CB 42.513 42.513 42.759 -0.246 RESID 20 (L): H 9.236 9.236 8.111 1.125 RESID 21 (M): N 114.450 114.450 112.173 2.277 RESID 21 (M): HA 4.423 4.423 4.654 -0.231 RESID 21 (M): CA 56.214 56.214 54.941 1.272 RESID 21 (M): CB 36.964 36.964 36.500 0.464 RESID 21 (M): H 7.022 7.022 7.571 -0.549 RESID 22 (Y): N 123.123 123.123 120.173 2.950 RESID 22 (Y): HA 4.777 4.777 4.614 0.163 RESID 22 (Y): CA 57.988 57.988 58.219 -0.232 RESID 22 (Y): CB 39.356 39.356 39.139 0.216 RESID 22 (Y): H 8.515 8.515 8.708 -0.193 RESID 23 (V): N 123.811 123.811 124.563 -0.752 RESID 23 (V): HA 4.371 4.371 4.422 -0.051 RESID 23 (V): CA 61.503 61.503 61.272 0.231 RESID 23 (V): CB 35.418 35.418 33.088 2.330 RESID 23 (V): H 9.417 9.417 8.743 0.674 RESID 24 (R): N 129.194 129.194 128.166 1.028 RESID 24 (R): HA 3.885 3.885 4.311 -0.426 RESID 24 (R): CA 56.784 56.784 56.266 0.518 RESID 24 (R): CB 30.178 30.178 31.235 -1.057 RESID 24 (R): H 8.892 8.892 8.808 0.084 RESID 25 (I): N 128.158 128.158 127.387 0.771 RESID 25 (I): HA 3.655 3.655 3.981 -0.326 RESID 25 (I): CA 64.879 64.879 61.375 3.504 RESID 25 (I): CB 37.154 37.154 35.470 1.684 RESID 25 (I): H 8.312 8.312 8.383 -0.071 RESID 26 (G): N 115.464 115.464 109.477 5.987 RESID 26 (G): CA 44.352 44.352 45.254 -0.902 RESID 26 (G): H 9.389 9.389 8.132 1.257 RESID 27 (T): N 111.341 111.341 114.995 -3.654 RESID 27 (T): HA 4.926 4.926 4.611 0.315 RESID 27 (T): CA 60.299 60.299 60.561 -0.262 RESID 27 (T): CB 72.194 72.194 69.924 2.270 RESID 27 (T): H 7.877 7.877 7.605 0.272 RESID 28 (T): N 108.952 108.952 115.989 -7.037 RESID 28 (T): HA 5.353 5.353 4.545 0.808 RESID 28 (T): CA 59.143 59.143 61.449 -2.306 RESID 28 (T): CB 71.706 71.706 69.313 2.393 RESID 28 (T): H 7.732 7.732 8.241 -0.509 RESID 29 (A): N 122.383 122.383 129.100 -6.717 RESID 29 (A): HA 4.621 4.621 4.727 -0.106 RESID 29 (A): CA 51.796 51.796 51.231 0.565 RESID 29 (A): CB 24.556 24.556 21.476 3.080 RESID 29 (A): H 8.634 8.634 8.430 0.204 RESID 30 (T): N 115.881 115.881 114.128 1.753 RESID 30 (T): HA 4.885 4.885 4.769 0.116 RESID 30 (T): CA 62.300 62.300 61.280 1.020 RESID 30 (T): CB 69.265 69.265 70.521 -1.256 RESID 30 (T): H 8.317 8.317 8.107 0.210 RESID 31 (I): N 126.005 126.005 125.567 0.438 RESID 31 (I): HA 4.388 4.388 4.439 -0.051 RESID 31 (I): CA 59.562 59.562 60.278 -0.716 RESID 31 (I): CB 40.634 40.634 41.134 -0.500 RESID 31 (I): H 9.166 9.166 9.048 0.118 RESID 32 (T): N 120.162 120.162 122.686 -2.524 RESID 32 (T): HA 5.300 5.300 5.255 0.045 RESID 32 (T): CA 60.885 60.885 60.887 -0.002 RESID 32 (T): CB 69.867 69.867 69.034 0.833 RESID 32 (T): H 8.441 8.441 8.600 -0.159 RESID 33 (A): N 127.525 127.525 127.378 0.147 RESID 33 (A): HA 4.644 4.644 4.760 -0.116 RESID 33 (A): CA 51.975 51.975 52.066 -0.090 RESID 33 (A): CB 22.897 22.897 21.435 1.462 RESID 33 (A): H 9.130 9.130 8.740 0.390 RESID 34 (R): N 118.330 118.330 122.114 -3.784 RESID 34 (R): HA 3.814 3.814 4.109 -0.295 RESID 34 (R): CA 57.028 57.028 56.931 0.097 RESID 34 (R): CB 27.337 27.337 27.801 -0.464 RESID 34 (R): H 9.232 9.232 9.338 -0.106 RESID 35 (G): N 104.002 104.002 104.350 -0.348 RESID 35 (G): CA 45.368 45.368 45.241 0.127 RESID 35 (G): H 8.642 8.642 8.561 0.081 RESID 36 (H): N 119.875 119.875 119.483 0.392 RESID 36 (H): HA 4.703 4.703 4.737 -0.034 RESID 36 (H): CA 54.376 54.376 55.283 -0.908 RESID 36 (H): CB 32.880 32.880 33.155 -0.275 RESID 36 (H): H 8.188 8.188 7.999 0.189 RESID 37 (E): N 119.578 119.578 121.367 -1.789 RESID 37 (E): HA 5.018 5.018 5.073 -0.055 RESID 37 (E): CA 55.092 55.092 54.527 0.565 RESID 37 (E): CB 31.863 31.863 30.407 1.456 RESID 37 (E): H 7.991 7.991 8.508 -0.517 RESID 38 (F): N 121.593 121.593 124.755 -3.162 RESID 38 (F): HA 4.755 4.755 4.716 0.039 RESID 38 (F): CA 56.442 56.442 55.961 0.482 RESID 38 (F): CB 41.569 41.569 40.392 1.177 RESID 38 (F): H 9.149 9.149 9.085 0.064 RESID 39 (E): N 125.332 125.332 127.006 -1.674 RESID 39 (E): HA 5.186 5.186 4.701 0.485 RESID 39 (E): CA 55.531 55.531 55.138 0.393 RESID 39 (E): CB 30.309 30.309 30.714 -0.405 RESID 39 (E): H 8.539 8.539 9.059 -0.520 RESID 40 (V): N 120.623 120.623 121.947 -1.324 RESID 40 (V): HA 5.396 5.396 4.932 0.464 RESID 40 (V): CA 58.517 58.517 58.614 -0.097 RESID 40 (V): CB 34.287 34.287 34.129 0.158 RESID 40 (V): H 8.773 8.773 7.674 1.099 RESID 41 (E): N 118.742 118.742 120.621 -1.879 RESID 41 (E): HA 4.553 4.553 4.551 0.002 RESID 41 (E): CA 54.359 54.359 55.194 -0.835 RESID 41 (E): CB 32.408 32.408 32.175 0.233 RESID 41 (E): H 7.973 7.973 8.529 -0.556 RESID 42 (A): N 132.540 132.540 128.254 4.286 RESID 42 (A): HA 4.662 4.662 4.639 0.023 RESID 42 (A): CA 50.446 50.446 51.274 -0.828 RESID 42 (A): CB 18.015 18.015 20.066 -2.051 RESID 42 (A): H 8.181 8.181 8.421 -0.240 RESID 43 (K): N 125.936 125.936 122.251 3.685 RESID 43 (K): HA 3.955 3.955 4.501 -0.546 RESID 43 (K): CA 59.648 59.648 56.193 3.455 RESID 43 (K): CB 34.670 34.670 33.838 0.832 RESID 43 (K): H 9.029 9.029 8.698 0.331 RESID 44 (D): N 110.443 110.443 115.487 -5.044 RESID 44 (D): HA 4.338 4.338 4.679 -0.341 RESID 44 (D): CA 53.074 53.074 54.009 -0.935 RESID 44 (D): CB 41.337 41.337 42.523 -1.186 RESID 44 (D): H 7.463 7.463 7.854 -0.391 RESID 45 (Q): N 112.575 112.575 118.315 -5.740 RESID 45 (Q): HA 4.064 4.064 3.946 0.118 RESID 45 (Q): CA 57.663 57.663 58.139 -0.476 RESID 45 (Q): CB 28.047 28.047 29.049 -1.002 RESID 45 (Q): H 8.370 8.370 8.316 0.054 RESID 46 (N): N 117.659 117.659 117.748 -0.089 RESID 46 (N): HA 4.536 4.536 4.684 -0.148 RESID 46 (N): CA 55.271 55.271 53.300 1.971 RESID 46 (N): CB 38.046 38.046 37.332 0.714 RESID 46 (N): H 8.704 8.704 8.321 0.383 RESID 47 (C): N 112.520 112.520 121.027 -8.507 RESID 47 (C): HA 4.397 4.397 4.605 -0.208 RESID 47 (C): CA 55.075 55.075 58.530 -3.455 RESID 47 (C): CB 36.199 36.199 28.860 7.339 RESID 47 (C): H 8.486 8.486 8.057 0.429 RESID 48 (K): N 116.117 116.117 124.421 -8.304 RESID 48 (K): HA 4.130 4.130 4.562 -0.432 RESID 48 (K): CA 56.865 56.865 55.091 1.774 RESID 48 (K): CB 32.180 32.180 34.655 -2.475 RESID 48 (K): H 7.970 7.970 8.367 -0.397 RESID 49 (V): N 126.872 126.872 120.385 6.487 RESID 49 (V): HA 3.632 3.632 4.041 -0.409 RESID 49 (V): CA 64.782 64.782 63.433 1.349 RESID 49 (V): CB 30.317 30.317 31.622 -1.305 RESID 49 (V): H 8.951 8.951 8.499 0.452 RESID 50 (I): N 132.487 132.487 126.479 6.008 RESID 50 (I): HA 4.135 4.135 4.356 -0.221 RESID 50 (I): CA 60.535 60.535 60.345 0.190 RESID 50 (I): CB 41.659 41.659 42.069 -0.409 RESID 50 (I): H 8.666 8.666 7.587 1.079 RESID 51 (L): N 125.179 125.179 123.874 1.305 RESID 51 (L): HA 5.250 5.250 5.383 -0.133 RESID 51 (L): CA 53.245 53.245 53.348 -0.103 RESID 51 (L): CB 41.146 41.146 44.618 -3.472 RESID 51 (L): H 8.789 8.789 8.147 0.642 RESID 52 (T): N 115.511 115.511 112.304 3.207 RESID 52 (T): HA 4.079 4.079 4.317 -0.238 RESID 52 (T): CA 63.822 63.822 63.232 0.590 RESID 52 (T): CB 68.335 68.335 68.903 -0.569 RESID 52 (T): H 8.528 8.528 8.573 -0.045 RESID 53 (N): N 116.941 116.941 119.348 -2.407 RESID 53 (N): HA 4.514 4.514 4.820 -0.306 RESID 53 (N): CA 52.740 52.740 52.639 0.101 RESID 53 (N): CB 37.314 37.314 38.115 -0.801 RESID 53 (N): H 8.149 8.149 7.826 0.323 RESID 54 (G): N 106.580 106.580 106.122 0.458 RESID 54 (G): CA 45.735 45.735 45.830 -0.095 RESID 54 (G): H 7.949 7.949 8.476 -0.527 RESID 55 (K): N 120.679 120.679 118.184 2.495 RESID 55 (K): HA 4.251 4.251 4.565 -0.314 RESID 55 (K): CA 55.848 55.848 54.708 1.140 RESID 55 (K): CB 32.595 32.595 36.010 -3.415 RESID 55 (K): H 7.806 7.806 7.786 0.020 RESID 56 (Q): N 119.471 119.471 118.308 1.163 RESID 56 (Q): HA 4.114 4.114 4.616 -0.502 RESID 56 (Q): CA 55.865 55.865 53.983 1.882 RESID 56 (Q): CB 29.228 29.228 30.606 -1.378 RESID 56 (Q): H 8.241 8.241 8.324 -0.083 RESID 57 (A): N 129.241 129.241 125.188 4.053 RESID 57 (A): HA 4.136 4.136 3.956 0.180 RESID 57 (A): CA 50.210 50.210 51.088 -0.878 RESID 57 (A): CB 18.056 18.056 17.340 0.716 RESID 57 (A): H 8.667 8.667 8.466 0.201 RESID 58 (P): HA 4.181 4.181 4.277 -0.096 RESID 58 (P): CA 62.162 62.162 61.818 0.344 RESID 58 (P): CB 31.226 31.226 31.834 -0.608 RESID 59 (D): N 120.839 120.839 116.918 3.921 RESID 59 (D): HA 4.151 4.151 4.484 -0.333 RESID 59 (D): CA 56.483 56.483 55.351 1.132 RESID 59 (D): CB 40.568 40.568 40.968 -0.400 RESID 59 (D): H 8.576 8.576 8.465 0.111 RESID 60 (W): N 114.095 114.095 116.885 -2.790 RESID 60 (W): HA 4.460 4.460 4.827 -0.367 RESID 60 (W): CA 54.579 54.579 55.022 -0.443 RESID 60 (W): CB 29.366 29.366 28.621 0.745 RESID 60 (W): H 6.701 6.701 7.177 -0.476 RESID 61 (L): N 123.142 123.142 121.454 1.688 RESID 61 (L): HA 4.743 4.743 4.282 0.461 RESID 61 (L): CA 54.839 54.839 53.099 1.740 RESID 61 (L): CB 42.083 42.083 43.283 -1.200 RESID 61 (L): H 6.541 6.541 6.940 -0.399 RESID 62 (A): N 131.106 131.106 125.958 5.148 RESID 62 (A): HA 4.644 4.644 4.513 0.131 RESID 62 (A): CA 50.478 50.478 51.127 -0.649 RESID 62 (A): CB 23.434 23.434 21.674 1.760 RESID 62 (A): H 8.993 8.993 7.592 1.401 RESID 63 (A): N 118.796 118.796 121.709 -2.913 RESID 63 (A): HA 5.633 5.633 4.892 0.741 RESID 63 (A): CA 51.143 51.143 51.783 -0.640 RESID 63 (A): CB 22.490 22.490 20.864 1.626 RESID 63 (A): H 8.139 8.139 8.297 -0.158 RESID 64 (E): N 116.715 116.715 124.181 -7.466 RESID 64 (E): HA 4.902 4.902 4.859 0.043 RESID 64 (E): CA 53.009 53.009 53.380 -0.371 RESID 64 (E): CB 32.619 32.619 31.276 1.343 RESID 64 (E): H 8.563 8.563 8.293 0.270 RESID 65 (P): HA 5.486 5.486 4.405 1.081 RESID 65 (P): CA 62.878 62.878 63.417 -0.540 RESID 65 (P): CB 32.606 32.606 32.417 0.189 N HA C CA CB H RESID 3 (A): 0.939 -0.207 ----- 1.120 0.132 -0.138 RESID 4 (R): -4.078 -0.317 ----- 1.210 2.674 0.679 RESID 5 (F): -2.436 0.568 ----- -0.514 0.169 0.855 RESID 6 (C): -2.901 0.343 ----- -3.798 10.214 0.683 RESID 7 (V): 5.196 0.019 ----- -0.040 -2.417 0.516 RESID 8 (Y): -0.367 0.355 ----- 0.671 -1.104 0.412 RESID 9 (Y): -2.015 0.392 ----- 0.086 1.722 1.583 RESID 10 (D): -0.902 0.170 ----- -0.067 -3.878 0.476 RESID 11 (G): 5.895 ----- ----- -2.315 ----- 0.333 RESID 12 (H): -7.535 -0.032 ----- 1.460 -0.670 0.054 RESID 13 (L): -1.222 0.508 ----- -2.074 -0.977 -0.260 RESID 14 (P): ----- -0.614 ----- 1.529 -0.200 ----- RESID 15 (A): -5.418 -0.112 ----- 0.589 0.535 0.136 RESID 16 (T): -9.882 0.146 ----- -0.331 0.889 -0.485 RESID 17 (R): -0.609 0.503 ----- -0.678 -0.604 0.250 RESID 18 (V): 1.403 0.009 ----- -0.330 0.963 -0.083 RESID 19 (L): 3.027 -0.519 ----- 2.034 -0.839 0.168 RESID 20 (L): -2.145 0.241 ----- -0.382 -0.246 1.125 RESID 21 (M): 2.277 -0.231 ----- 1.272 0.464 -0.549 RESID 22 (Y): 2.950 0.163 ----- -0.232 0.216 -0.193 RESID 23 (V): -0.752 -0.051 ----- 0.231 2.330 0.674 RESID 24 (R): 1.028 -0.426 ----- 0.518 -1.057 0.084 RESID 25 (I): 0.771 -0.326 ----- 3.504 1.684 -0.071 RESID 26 (G): 5.987 ----- ----- -0.902 ----- 1.257 RESID 27 (T): -3.654 0.315 ----- -0.262 2.270 0.272 RESID 28 (T): -7.037 0.808 ----- -2.306 2.393 -0.509 RESID 29 (A): -6.717 -0.106 ----- 0.565 3.080 0.204 RESID 30 (T): 1.753 0.116 ----- 1.020 -1.256 0.210 RESID 31 (I): 0.438 -0.051 ----- -0.716 -0.500 0.118 RESID 32 (T): -2.524 0.045 ----- -0.002 0.833 -0.159 RESID 33 (A): 0.147 -0.116 ----- -0.090 1.462 0.390 RESID 34 (R): -3.784 -0.295 ----- 0.097 -0.464 -0.106 RESID 35 (G): -0.348 ----- ----- 0.127 ----- 0.081 RESID 36 (H): 0.392 -0.034 ----- -0.908 -0.275 0.189 RESID 37 (E): -1.789 -0.055 ----- 0.565 1.456 -0.517 RESID 38 (F): -3.162 0.039 ----- 0.482 1.177 0.064 RESID 39 (E): -1.674 0.485 ----- 0.393 -0.405 -0.520 RESID 40 (V): -1.324 0.464 ----- -0.097 0.158 1.099 RESID 41 (E): -1.879 0.002 ----- -0.835 0.233 -0.556 RESID 42 (A): 4.286 0.023 ----- -0.828 -2.051 -0.240 RESID 43 (K): 3.685 -0.546 ----- 3.455 0.832 0.331 RESID 44 (D): -5.044 -0.341 ----- -0.935 -1.186 -0.391 RESID 45 (Q): -5.740 0.118 ----- -0.476 -1.002 0.054 RESID 46 (N): -0.089 -0.148 ----- 1.971 0.714 0.383 RESID 47 (C): -8.507 -0.208 ----- -3.455 7.339 0.429 RESID 48 (K): -8.304 -0.432 ----- 1.774 -2.475 -0.397 RESID 49 (V): 6.487 -0.409 ----- 1.349 -1.305 0.452 RESID 50 (I): 6.008 -0.221 ----- 0.190 -0.409 1.079 RESID 51 (L): 1.305 -0.133 ----- -0.103 -3.472 0.642 RESID 52 (T): 3.207 -0.238 ----- 0.590 -0.569 -0.045 RESID 53 (N): -2.407 -0.306 ----- 0.101 -0.801 0.323 RESID 54 (G): 0.458 ----- ----- -0.095 ----- -0.527 RESID 55 (K): 2.495 -0.314 ----- 1.140 -3.415 0.020 RESID 56 (Q): 1.163 -0.502 ----- 1.882 -1.378 -0.083 RESID 57 (A): 4.053 0.180 ----- -0.878 0.716 0.201 RESID 58 (P): ----- -0.096 ----- 0.344 -0.608 ----- RESID 59 (D): 3.921 -0.333 ----- 1.132 -0.400 0.111 RESID 60 (W): -2.790 -0.367 ----- -0.443 0.745 -0.476 RESID 61 (L): 1.688 0.461 ----- 1.740 -1.200 -0.399 RESID 62 (A): 5.148 0.131 ----- -0.649 1.760 1.401 RESID 63 (A): -2.913 0.741 ----- -0.640 1.626 -0.158 RESID 64 (E): -7.466 0.043 ----- -0.371 1.343 0.270 RESID 65 (P): ----- 1.081 ----- -0.540 0.189 ----- DATA CS_STAT_INFO N RMS: 4.029 ppm Count: 60 Average Difference: 0.688 +/- 4.003 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 68 Average Difference: -0.030 +/- 0.365 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: 1.302 ppm Count: 64 Average Difference: -0.112 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 2.188 ppm Count: 60 Average Difference: -0.241 +/- 2.193 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 60 Average Difference: -0.179 +/- 0.509 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.525 -0.139 RESID 2 (P): CA 62.756 62.756 62.263 0.493 RESID 2 (P): CB 32.034 32.034 32.610 -0.576 RESID 3 (A): N 124.343 124.343 124.229 0.114 RESID 3 (A): HA 4.306 4.306 4.435 -0.129 RESID 3 (A): CA 52.756 52.756 51.749 1.007 RESID 3 (A): CB 19.935 19.935 19.225 0.710 RESID 3 (A): H 8.192 8.192 8.257 -0.065 RESID 4 (R): N 119.928 119.928 121.893 -1.965 RESID 4 (R): HA 4.323 4.323 4.858 -0.535 RESID 4 (R): CA 56.231 56.231 55.069 1.162 RESID 4 (R): CB 33.629 33.629 33.448 0.181 RESID 4 (R): H 9.195 9.195 8.576 0.619 RESID 5 (F): N 119.084 119.084 118.618 0.466 RESID 5 (F): HA 5.321 5.321 4.784 0.537 RESID 5 (F): CA 56.914 56.914 57.706 -0.792 RESID 5 (F): CB 43.554 43.554 42.997 0.557 RESID 5 (F): H 9.242 9.242 8.481 0.761 RESID 6 (C): N 116.173 116.173 119.875 -3.702 RESID 6 (C): HA 5.281 5.281 4.925 0.356 RESID 6 (C): CA 54.262 54.262 58.414 -4.152 RESID 6 (C): CB 39.730 39.730 30.653 9.077 RESID 6 (C): H 9.204 9.204 8.651 0.553 RESID 7 (V): N 126.228 126.228 119.287 6.941 RESID 7 (V): HA 4.314 4.314 4.386 -0.072 RESID 7 (V): CA 60.665 60.665 60.917 -0.252 RESID 7 (V): CB 32.359 32.359 35.145 -2.786 RESID 7 (V): H 9.474 9.474 8.368 1.106 RESID 8 (Y): N 123.478 123.478 124.158 -0.680 RESID 8 (Y): HA 5.120 5.120 4.586 0.534 RESID 8 (Y): CA 57.174 57.174 56.396 0.778 RESID 8 (Y): CB 40.918 40.918 41.553 -0.636 RESID 8 (Y): H 8.195 8.195 7.741 0.454 RESID 9 (Y): N 119.745 119.745 121.964 -2.219 RESID 9 (Y): HA 5.209 5.209 4.772 0.437 RESID 9 (Y): CA 56.930 56.930 56.645 0.284 RESID 9 (Y): CB 44.026 44.026 41.975 2.051 RESID 9 (Y): H 9.410 9.410 7.858 1.552 RESID 10 (D): N 118.515 118.515 119.362 -0.847 RESID 10 (D): HA 5.203 5.203 4.972 0.231 RESID 10 (D): CA 52.879 52.879 52.731 0.148 RESID 10 (D): CB 41.522 41.522 45.321 -3.799 RESID 10 (D): H 8.948 8.948 8.383 0.565 RESID 11 (G): N 114.853 114.853 108.883 5.970 RESID 11 (G): CA 44.213 44.213 46.546 -2.333 RESID 11 (G): H 9.014 9.014 8.526 0.488 RESID 12 (H): N 114.423 114.423 121.605 -7.182 RESID 12 (H): HA 4.415 4.415 4.466 -0.051 RESID 12 (H): CA 56.572 56.572 54.753 1.819 RESID 12 (H): CB 32.017 32.017 33.421 -1.404 RESID 12 (H): H 8.133 8.133 7.785 0.348 RESID 13 (L): N 123.763 123.763 124.525 -0.762 RESID 13 (L): HA 4.777 4.777 4.242 0.535 RESID 13 (L): CA 52.049 52.049 54.262 -2.213 RESID 13 (L): CB 41.569 41.569 42.563 -0.994 RESID 13 (L): H 8.385 8.385 8.640 -0.255 RESID 14 (P): HA 3.707 3.707 4.325 -0.618 RESID 14 (P): CA 65.579 65.579 64.170 1.409 RESID 14 (P): CB 31.895 31.895 31.857 0.038 RESID 15 (A): N 115.114 115.114 121.820 -6.706 RESID 15 (A): HA 4.149 4.149 4.246 -0.097 RESID 15 (A): CA 54.628 54.628 54.044 0.584 RESID 15 (A): CB 19.577 19.577 19.362 0.215 RESID 15 (A): H 8.162 8.162 8.133 0.029 RESID 16 (T): N 102.057 102.057 111.182 -9.125 RESID 16 (T): HA 4.553 4.553 4.380 0.173 RESID 16 (T): CA 60.331 60.331 61.367 -1.036 RESID 16 (T): CB 70.574 70.574 70.048 0.526 RESID 16 (T): H 7.153 7.153 7.616 -0.463 RESID 17 (R): N 122.509 122.509 123.533 -1.024 RESID 17 (R): HA 4.716 4.716 4.183 0.533 RESID 17 (R): CA 56.296 56.296 57.752 -1.456 RESID 17 (R): CB 30.021 30.021 30.852 -0.831 RESID 17 (R): H 7.901 7.901 7.720 0.181 RESID 18 (V): N 122.027 122.027 122.438 -0.411 RESID 18 (V): HA 4.293 4.293 4.220 0.073 RESID 18 (V): CA 61.462 61.462 61.408 0.054 RESID 18 (V): CB 35.247 35.247 33.780 1.467 RESID 18 (V): H 8.568 8.568 8.655 -0.087 RESID 19 (L): N 130.327 130.327 127.256 3.071 RESID 19 (L): HA 3.718 3.718 4.359 -0.641 RESID 19 (L): CA 57.467 57.467 55.409 2.058 RESID 19 (L): CB 41.862 41.862 42.660 -0.798 RESID 19 (L): H 8.670 8.670 8.507 0.163 RESID 20 (L): N 126.389 126.389 128.448 -2.059 RESID 20 (L): HA 4.588 4.588 4.315 0.273 RESID 20 (L): CA 55.873 55.873 56.389 -0.516 RESID 20 (L): CB 42.513 42.513 42.589 -0.076 RESID 20 (L): H 9.236 9.236 8.285 0.951 RESID 21 (M): N 114.450 114.450 111.848 2.602 RESID 21 (M): HA 4.423 4.423 4.530 -0.107 RESID 21 (M): CA 56.214 56.214 55.208 1.006 RESID 21 (M): CB 36.964 36.964 36.430 0.534 RESID 21 (M): H 7.022 7.022 7.468 -0.446 RESID 22 (Y): N 123.123 123.123 120.182 2.941 RESID 22 (Y): HA 4.777 4.777 4.615 0.162 RESID 22 (Y): CA 57.988 57.988 58.292 -0.304 RESID 22 (Y): CB 39.356 39.356 39.208 0.148 RESID 22 (Y): H 8.515 8.515 8.560 -0.045 RESID 23 (V): N 123.811 123.811 124.895 -1.084 RESID 23 (V): HA 4.371 4.371 4.411 -0.040 RESID 23 (V): CA 61.503 61.503 60.921 0.582 RESID 23 (V): CB 35.418 35.418 33.698 1.720 RESID 23 (V): H 9.417 9.417 8.730 0.687 RESID 24 (R): N 129.194 129.194 127.850 1.344 RESID 24 (R): HA 3.885 3.885 4.354 -0.469 RESID 24 (R): CA 56.784 56.784 55.889 0.895 RESID 24 (R): CB 30.178 30.178 31.427 -1.249 RESID 24 (R): H 8.892 8.892 8.872 0.020 RESID 25 (I): N 128.158 128.158 127.231 0.927 RESID 25 (I): HA 3.655 3.655 4.008 -0.353 RESID 25 (I): CA 64.879 64.879 61.436 3.443 RESID 25 (I): CB 37.154 37.154 35.426 1.728 RESID 25 (I): H 8.312 8.312 8.400 -0.088 RESID 26 (G): N 115.464 115.464 110.617 4.847 RESID 26 (G): CA 44.352 44.352 45.424 -1.072 RESID 26 (G): H 9.389 9.389 8.328 1.061 RESID 27 (T): N 111.341 111.341 115.285 -3.944 RESID 27 (T): HA 4.926 4.926 4.689 0.237 RESID 27 (T): CA 60.299 60.299 60.900 -0.601 RESID 27 (T): CB 72.194 72.194 70.355 1.839 RESID 27 (T): H 7.877 7.877 7.651 0.226 RESID 28 (T): N 108.952 108.952 115.754 -6.802 RESID 28 (T): HA 5.353 5.353 4.512 0.841 RESID 28 (T): CA 59.143 59.143 61.480 -2.337 RESID 28 (T): CB 71.706 71.706 69.268 2.438 RESID 28 (T): H 7.732 7.732 8.211 -0.479 RESID 29 (A): N 122.383 122.383 129.881 -7.498 RESID 29 (A): HA 4.621 4.621 4.686 -0.065 RESID 29 (A): CA 51.796 51.796 51.195 0.601 RESID 29 (A): CB 24.556 24.556 21.807 2.749 RESID 29 (A): H 8.634 8.634 8.502 0.132 RESID 30 (T): N 115.881 115.881 114.356 1.525 RESID 30 (T): HA 4.885 4.885 4.793 0.092 RESID 30 (T): CA 62.300 62.300 61.137 1.163 RESID 30 (T): CB 69.265 69.265 70.496 -1.231 RESID 30 (T): H 8.317 8.317 8.093 0.224 RESID 31 (I): N 126.005 126.005 124.666 1.339 RESID 31 (I): HA 4.388 4.388 4.475 -0.087 RESID 31 (I): CA 59.562 59.562 60.031 -0.469 RESID 31 (I): CB 40.634 40.634 41.172 -0.538 RESID 31 (I): H 9.166 9.166 9.060 0.106 RESID 32 (T): N 120.162 120.162 121.820 -1.658 RESID 32 (T): HA 5.300 5.300 5.294 0.006 RESID 32 (T): CA 60.885 60.885 60.690 0.195 RESID 32 (T): CB 69.867 69.867 69.454 0.413 RESID 32 (T): H 8.441 8.441 8.518 -0.078 RESID 33 (A): N 127.525 127.525 127.228 0.297 RESID 33 (A): HA 4.644 4.644 4.688 -0.044 RESID 33 (A): CA 51.975 51.975 52.082 -0.107 RESID 33 (A): CB 22.897 22.897 21.815 1.082 RESID 33 (A): H 9.130 9.130 8.783 0.347 RESID 34 (R): N 118.330 118.330 121.072 -2.742 RESID 34 (R): HA 3.814 3.814 3.957 -0.143 RESID 34 (R): CA 57.028 57.028 56.753 0.275 RESID 34 (R): CB 27.337 27.337 28.216 -0.879 RESID 34 (R): H 9.232 9.232 9.269 -0.037 RESID 35 (G): N 104.002 104.002 102.112 1.890 RESID 35 (G): CA 45.368 45.368 45.586 -0.218 RESID 35 (G): H 8.642 8.642 8.666 -0.024 RESID 36 (H): N 119.875 119.875 118.544 1.331 RESID 36 (H): HA 4.703 4.703 4.649 0.054 RESID 36 (H): CA 54.376 54.376 54.895 -0.520 RESID 36 (H): CB 32.880 32.880 33.343 -0.463 RESID 36 (H): H 8.188 8.188 7.920 0.268 RESID 37 (E): N 119.578 119.578 122.019 -2.441 RESID 37 (E): HA 5.018 5.018 4.889 0.129 RESID 37 (E): CA 55.092 55.092 55.796 -0.704 RESID 37 (E): CB 31.863 31.863 31.102 0.761 RESID 37 (E): H 7.991 7.991 8.595 -0.605 RESID 38 (F): N 121.593 121.593 125.156 -3.563 RESID 38 (F): HA 4.755 4.755 4.791 -0.036 RESID 38 (F): CA 56.442 56.442 55.823 0.619 RESID 38 (F): CB 41.569 41.569 41.047 0.522 RESID 38 (F): H 9.149 9.149 9.139 0.010 RESID 39 (E): N 125.332 125.332 126.339 -1.007 RESID 39 (E): HA 5.186 5.186 4.680 0.506 RESID 39 (E): CA 55.531 55.531 55.336 0.195 RESID 39 (E): CB 30.309 30.309 30.229 0.080 RESID 39 (E): H 8.539 8.539 9.035 -0.496 RESID 40 (V): N 120.623 120.623 121.203 -0.580 RESID 40 (V): HA 5.396 5.396 4.806 0.590 RESID 40 (V): CA 58.517 58.517 59.633 -1.116 RESID 40 (V): CB 34.287 34.287 34.365 -0.079 RESID 40 (V): H 8.773 8.773 7.568 1.205 RESID 41 (E): N 118.742 118.742 121.577 -2.835 RESID 41 (E): HA 4.553 4.553 4.575 -0.022 RESID 41 (E): CA 54.359 54.359 55.193 -0.834 RESID 41 (E): CB 32.408 32.408 32.267 0.141 RESID 41 (E): H 7.973 7.973 8.569 -0.596 RESID 42 (A): N 132.540 132.540 127.277 5.263 RESID 42 (A): HA 4.662 4.662 4.605 0.057 RESID 42 (A): CA 50.446 50.446 51.320 -0.874 RESID 42 (A): CB 18.015 18.015 19.797 -1.782 RESID 42 (A): H 8.181 8.181 8.523 -0.342 RESID 43 (K): N 125.936 125.936 122.134 3.802 RESID 43 (K): HA 3.955 3.955 4.397 -0.443 RESID 43 (K): CA 59.648 59.648 56.530 3.118 RESID 43 (K): CB 34.670 34.670 33.476 1.194 RESID 43 (K): H 9.029 9.029 8.777 0.252 RESID 44 (D): N 110.443 110.443 116.549 -6.106 RESID 44 (D): HA 4.338 4.338 4.632 -0.294 RESID 44 (D): CA 53.074 53.074 53.847 -0.773 RESID 44 (D): CB 41.337 41.337 42.505 -1.167 RESID 44 (D): H 7.463 7.463 7.768 -0.305 RESID 45 (Q): N 112.575 112.575 118.641 -6.066 RESID 45 (Q): HA 4.064 4.064 4.009 0.055 RESID 45 (Q): CA 57.663 57.663 57.998 -0.335 RESID 45 (Q): CB 28.047 28.047 28.873 -0.826 RESID 45 (Q): H 8.370 8.370 8.576 -0.206 RESID 46 (N): N 117.659 117.659 118.359 -0.700 RESID 46 (N): HA 4.536 4.536 4.738 -0.202 RESID 46 (N): CA 55.271 55.271 52.863 2.408 RESID 46 (N): CB 38.046 38.046 37.867 0.180 RESID 46 (N): H 8.704 8.704 8.314 0.390 RESID 47 (C): N 112.520 112.520 120.813 -8.293 RESID 47 (C): HA 4.397 4.397 4.628 -0.231 RESID 47 (C): CA 55.075 55.075 58.368 -3.293 RESID 47 (C): CB 36.199 36.199 28.473 7.726 RESID 47 (C): H 8.486 8.486 8.056 0.430 RESID 48 (K): N 116.117 116.117 124.273 -8.156 RESID 48 (K): HA 4.130 4.130 4.554 -0.424 RESID 48 (K): CA 56.865 56.865 55.105 1.760 RESID 48 (K): CB 32.180 32.180 34.695 -2.515 RESID 48 (K): H 7.970 7.970 8.370 -0.400 RESID 49 (V): N 126.872 126.872 120.099 6.773 RESID 49 (V): HA 3.632 3.632 4.068 -0.436 RESID 49 (V): CA 64.782 64.782 63.432 1.350 RESID 49 (V): CB 30.317 30.317 31.632 -1.315 RESID 49 (V): H 8.951 8.951 8.493 0.458 RESID 50 (I): N 132.487 132.487 126.285 6.202 RESID 50 (I): HA 4.135 4.135 4.355 -0.220 RESID 50 (I): CA 60.535 60.535 60.289 0.246 RESID 50 (I): CB 41.659 41.659 42.063 -0.404 RESID 50 (I): H 8.666 8.666 7.577 1.089 RESID 51 (L): N 125.179 125.179 123.713 1.466 RESID 51 (L): HA 5.250 5.250 5.334 -0.084 RESID 51 (L): CA 53.245 53.245 53.361 -0.116 RESID 51 (L): CB 41.146 41.146 44.662 -3.516 RESID 51 (L): H 8.789 8.789 8.105 0.684 RESID 52 (T): N 115.511 115.511 113.571 1.940 RESID 52 (T): HA 4.079 4.079 4.283 -0.204 RESID 52 (T): CA 63.822 63.822 63.666 0.156 RESID 52 (T): CB 68.335 68.335 68.805 -0.470 RESID 52 (T): H 8.528 8.528 8.688 -0.161 RESID 53 (N): N 116.941 116.941 120.166 -3.225 RESID 53 (N): HA 4.514 4.514 4.758 -0.244 RESID 53 (N): CA 52.740 52.740 51.797 0.943 RESID 53 (N): CB 37.314 37.314 36.931 0.383 RESID 53 (N): H 8.149 8.149 7.918 0.231 RESID 54 (G): N 106.580 106.580 106.579 0.001 RESID 54 (G): CA 45.735 45.735 45.846 -0.112 RESID 54 (G): H 7.949 7.949 8.487 -0.538 RESID 55 (K): N 120.679 120.679 118.367 2.312 RESID 55 (K): HA 4.251 4.251 4.572 -0.321 RESID 55 (K): CA 55.848 55.848 54.815 1.034 RESID 55 (K): CB 32.595 32.595 36.074 -3.479 RESID 55 (K): H 7.806 7.806 7.753 0.053 RESID 56 (Q): N 119.471 119.471 119.795 -0.324 RESID 56 (Q): HA 4.114 4.114 4.506 -0.392 RESID 56 (Q): CA 55.865 55.865 54.170 1.695 RESID 56 (Q): CB 29.228 29.228 31.342 -2.114 RESID 56 (Q): H 8.241 8.241 8.485 -0.244 RESID 57 (A): N 129.241 129.241 126.724 2.517 RESID 57 (A): HA 4.136 4.136 3.974 0.162 RESID 57 (A): CA 50.210 50.210 51.008 -0.798 RESID 57 (A): CB 18.056 18.056 17.546 0.510 RESID 57 (A): H 8.667 8.667 8.359 0.308 RESID 58 (P): HA 4.181 4.181 4.279 -0.098 RESID 58 (P): CA 62.162 62.162 61.864 0.298 RESID 58 (P): CB 31.226 31.226 31.867 -0.641 RESID 59 (D): N 120.839 120.839 116.924 3.915 RESID 59 (D): HA 4.151 4.151 4.476 -0.325 RESID 59 (D): CA 56.483 56.483 55.417 1.066 RESID 59 (D): CB 40.568 40.568 41.026 -0.458 RESID 59 (D): H 8.576 8.576 8.452 0.124 RESID 60 (W): N 114.095 114.095 116.904 -2.809 RESID 60 (W): HA 4.460 4.460 4.821 -0.361 RESID 60 (W): CA 54.579 54.579 55.030 -0.451 RESID 60 (W): CB 29.366 29.366 28.608 0.758 RESID 60 (W): H 6.701 6.701 7.186 -0.485 RESID 61 (L): N 123.142 123.142 121.439 1.703 RESID 61 (L): HA 4.743 4.743 4.270 0.473 RESID 61 (L): CA 54.839 54.839 53.106 1.733 RESID 61 (L): CB 42.083 42.083 43.255 -1.172 RESID 61 (L): H 6.541 6.541 6.934 -0.393 RESID 62 (A): N 131.106 131.106 125.921 5.185 RESID 62 (A): HA 4.644 4.644 4.521 0.123 RESID 62 (A): CA 50.478 50.478 51.146 -0.668 RESID 62 (A): CB 23.434 23.434 21.795 1.639 RESID 62 (A): H 8.993 8.993 7.602 1.391 RESID 63 (A): N 118.796 118.796 121.688 -2.892 RESID 63 (A): HA 5.633 5.633 4.816 0.817 RESID 63 (A): CA 51.143 51.143 51.975 -0.832 RESID 63 (A): CB 22.490 22.490 21.415 1.075 RESID 63 (A): H 8.139 8.139 8.331 -0.192 RESID 64 (E): N 116.715 116.715 122.176 -5.461 RESID 64 (E): HA 4.902 4.902 5.073 -0.171 RESID 64 (E): CA 53.009 53.009 53.201 -0.192 RESID 64 (E): CB 32.619 32.619 32.308 0.311 RESID 64 (E): H 8.563 8.563 8.245 0.318 RESID 65 (P): HA 5.486 5.486 4.664 0.822 RESID 65 (P): CA 62.878 62.878 62.851 0.027 RESID 65 (P): CB 32.606 32.606 32.751 -0.145 N HA C CA CB H RESID 3 (A): 0.114 -0.129 ----- 1.007 0.710 -0.065 RESID 4 (R): -1.965 -0.535 ----- 1.162 0.181 0.619 RESID 5 (F): 0.466 0.537 ----- -0.792 0.557 0.761 RESID 6 (C): -3.702 0.356 ----- -4.152 9.077 0.553 RESID 7 (V): 6.941 -0.072 ----- -0.252 -2.786 1.106 RESID 8 (Y): -0.680 0.534 ----- 0.778 -0.636 0.454 RESID 9 (Y): -2.219 0.437 ----- 0.284 2.051 1.552 RESID 10 (D): -0.847 0.231 ----- 0.148 -3.799 0.565 RESID 11 (G): 5.970 ----- ----- -2.333 ----- 0.488 RESID 12 (H): -7.182 -0.051 ----- 1.819 -1.404 0.348 RESID 13 (L): -0.762 0.535 ----- -2.213 -0.994 -0.255 RESID 14 (P): ----- -0.618 ----- 1.409 0.038 ----- RESID 15 (A): -6.706 -0.097 ----- 0.584 0.215 0.029 RESID 16 (T): -9.125 0.173 ----- -1.036 0.526 -0.463 RESID 17 (R): -1.024 0.533 ----- -1.456 -0.831 0.181 RESID 18 (V): -0.411 0.073 ----- 0.054 1.467 -0.087 RESID 19 (L): 3.071 -0.641 ----- 2.058 -0.798 0.163 RESID 20 (L): -2.059 0.273 ----- -0.516 -0.076 0.951 RESID 21 (M): 2.602 -0.107 ----- 1.006 0.534 -0.446 RESID 22 (Y): 2.941 0.162 ----- -0.304 0.148 -0.045 RESID 23 (V): -1.084 -0.040 ----- 0.582 1.720 0.687 RESID 24 (R): 1.344 -0.469 ----- 0.895 -1.249 0.020 RESID 25 (I): 0.927 -0.353 ----- 3.443 1.728 -0.088 RESID 26 (G): 4.847 ----- ----- -1.072 ----- 1.061 RESID 27 (T): -3.944 0.237 ----- -0.601 1.839 0.226 RESID 28 (T): -6.802 0.841 ----- -2.337 2.438 -0.479 RESID 29 (A): -7.498 -0.065 ----- 0.601 2.749 0.132 RESID 30 (T): 1.525 0.092 ----- 1.163 -1.231 0.224 RESID 31 (I): 1.339 -0.087 ----- -0.469 -0.538 0.106 RESID 32 (T): -1.658 0.006 ----- 0.195 0.413 -0.078 RESID 33 (A): 0.297 -0.044 ----- -0.107 1.082 0.347 RESID 34 (R): -2.742 -0.143 ----- 0.275 -0.879 -0.037 RESID 35 (G): 1.890 ----- ----- -0.218 ----- -0.024 RESID 36 (H): 1.331 0.054 ----- -0.520 -0.463 0.268 RESID 37 (E): -2.441 0.129 ----- -0.704 0.761 -0.605 RESID 38 (F): -3.563 -0.036 ----- 0.619 0.522 0.010 RESID 39 (E): -1.007 0.506 ----- 0.195 0.080 -0.496 RESID 40 (V): -0.580 0.590 ----- -1.116 -0.079 1.205 RESID 41 (E): -2.835 -0.022 ----- -0.834 0.141 -0.596 RESID 42 (A): 5.263 0.057 ----- -0.874 -1.782 -0.342 RESID 43 (K): 3.802 -0.443 ----- 3.118 1.194 0.252 RESID 44 (D): -6.106 -0.294 ----- -0.773 -1.167 -0.305 RESID 45 (Q): -6.066 0.055 ----- -0.335 -0.826 -0.206 RESID 46 (N): -0.700 -0.202 ----- 2.408 0.180 0.390 RESID 47 (C): -8.293 -0.231 ----- -3.293 7.726 0.430 RESID 48 (K): -8.156 -0.424 ----- 1.760 -2.515 -0.400 RESID 49 (V): 6.773 -0.436 ----- 1.350 -1.315 0.458 RESID 50 (I): 6.202 -0.220 ----- 0.246 -0.404 1.089 RESID 51 (L): 1.466 -0.084 ----- -0.116 -3.516 0.684 RESID 52 (T): 1.940 -0.204 ----- 0.156 -0.470 -0.161 RESID 53 (N): -3.225 -0.244 ----- 0.943 0.383 0.231 RESID 54 (G): 0.001 ----- ----- -0.112 ----- -0.538 RESID 55 (K): 2.312 -0.321 ----- 1.034 -3.479 0.053 RESID 56 (Q): -0.324 -0.392 ----- 1.695 -2.114 -0.244 RESID 57 (A): 2.517 0.162 ----- -0.798 0.510 0.308 RESID 58 (P): ----- -0.098 ----- 0.298 -0.641 ----- RESID 59 (D): 3.915 -0.325 ----- 1.066 -0.458 0.124 RESID 60 (W): -2.809 -0.361 ----- -0.451 0.758 -0.485 RESID 61 (L): 1.703 0.473 ----- 1.733 -1.172 -0.393 RESID 62 (A): 5.185 0.123 ----- -0.668 1.639 1.391 RESID 63 (A): -2.892 0.817 ----- -0.832 1.075 -0.192 RESID 64 (E): -5.461 -0.171 ----- -0.192 0.311 0.318 RESID 65 (P): ----- 0.822 ----- 0.027 -0.145 ----- DATA CS_STAT_INFO N RMS: 4.015 ppm Count: 60 Average Difference: 0.636 +/- 3.998 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 68 Average Difference: -0.036 +/- 0.365 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: 1.341 ppm Count: 64 Average Difference: -0.080 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 2.072 ppm Count: 60 Average Difference: -0.107 +/- 2.086 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 60 Average Difference: -0.179 +/- 0.514 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.569 -0.183 RESID 2 (P): CA 62.756 62.756 62.721 0.035 RESID 2 (P): CB 32.034 32.034 33.093 -1.059 RESID 3 (A): N 124.343 124.343 125.173 -0.830 RESID 3 (A): HA 4.306 4.306 4.663 -0.357 RESID 3 (A): CA 52.756 52.756 51.512 1.244 RESID 3 (A): CB 19.935 19.935 20.779 -0.845 RESID 3 (A): H 8.192 8.192 8.286 -0.094 RESID 4 (R): N 119.928 119.928 122.447 -2.519 RESID 4 (R): HA 4.323 4.323 4.688 -0.365 RESID 4 (R): CA 56.231 56.231 55.823 0.408 RESID 4 (R): CB 33.629 33.629 32.418 1.211 RESID 4 (R): H 9.195 9.195 8.512 0.683 RESID 5 (F): N 119.084 119.084 120.967 -1.883 RESID 5 (F): HA 5.321 5.321 4.798 0.523 RESID 5 (F): CA 56.914 56.914 57.382 -0.468 RESID 5 (F): CB 43.554 43.554 43.587 -0.033 RESID 5 (F): H 9.242 9.242 8.603 0.639 RESID 6 (C): N 116.173 116.173 120.024 -3.851 RESID 6 (C): HA 5.281 5.281 4.933 0.348 RESID 6 (C): CA 54.262 54.262 58.217 -3.955 RESID 6 (C): CB 39.730 39.730 29.591 10.139 RESID 6 (C): H 9.204 9.204 8.573 0.631 RESID 7 (V): N 126.228 126.228 120.928 5.300 RESID 7 (V): HA 4.314 4.314 4.384 -0.070 RESID 7 (V): CA 60.665 60.665 60.764 -0.099 RESID 7 (V): CB 32.359 32.359 35.075 -2.716 RESID 7 (V): H 9.474 9.474 8.925 0.549 RESID 8 (Y): N 123.478 123.478 123.767 -0.289 RESID 8 (Y): HA 5.120 5.120 4.756 0.364 RESID 8 (Y): CA 57.174 57.174 56.467 0.707 RESID 8 (Y): CB 40.918 40.918 41.896 -0.978 RESID 8 (Y): H 8.195 8.195 7.791 0.404 RESID 9 (Y): N 119.745 119.745 122.017 -2.272 RESID 9 (Y): HA 5.209 5.209 4.726 0.483 RESID 9 (Y): CA 56.930 56.930 56.837 0.093 RESID 9 (Y): CB 44.026 44.026 42.059 1.967 RESID 9 (Y): H 9.410 9.410 7.707 1.703 RESID 10 (D): N 118.515 118.515 118.621 -0.106 RESID 10 (D): HA 5.203 5.203 5.018 0.185 RESID 10 (D): CA 52.879 52.879 52.894 -0.015 RESID 10 (D): CB 41.522 41.522 44.971 -3.449 RESID 10 (D): H 8.948 8.948 8.438 0.510 RESID 11 (G): N 114.853 114.853 109.108 5.745 RESID 11 (G): CA 44.213 44.213 46.642 -2.429 RESID 11 (G): H 9.014 9.014 8.576 0.438 RESID 12 (H): N 114.423 114.423 121.930 -7.507 RESID 12 (H): HA 4.415 4.415 4.516 -0.101 RESID 12 (H): CA 56.572 56.572 55.434 1.138 RESID 12 (H): CB 32.017 32.017 33.137 -1.120 RESID 12 (H): H 8.133 8.133 7.918 0.215 RESID 13 (L): N 123.763 123.763 124.743 -0.980 RESID 13 (L): HA 4.777 4.777 4.299 0.478 RESID 13 (L): CA 52.049 52.049 54.261 -2.212 RESID 13 (L): CB 41.569 41.569 42.437 -0.868 RESID 13 (L): H 8.385 8.385 8.583 -0.198 RESID 14 (P): HA 3.707 3.707 4.334 -0.627 RESID 14 (P): CA 65.579 65.579 64.125 1.454 RESID 14 (P): CB 31.895 31.895 31.899 -0.004 RESID 15 (A): N 115.114 115.114 121.701 -6.587 RESID 15 (A): HA 4.149 4.149 4.244 -0.095 RESID 15 (A): CA 54.628 54.628 54.248 0.379 RESID 15 (A): CB 19.577 19.577 19.270 0.307 RESID 15 (A): H 8.162 8.162 8.116 0.046 RESID 16 (T): N 102.057 102.057 111.976 -9.919 RESID 16 (T): HA 4.553 4.553 4.457 0.096 RESID 16 (T): CA 60.331 60.331 60.941 -0.609 RESID 16 (T): CB 70.574 70.574 69.705 0.869 RESID 16 (T): H 7.153 7.153 7.693 -0.540 RESID 17 (R): N 122.509 122.509 123.204 -0.695 RESID 17 (R): HA 4.716 4.716 4.199 0.517 RESID 17 (R): CA 56.296 56.296 57.062 -0.766 RESID 17 (R): CB 30.021 30.021 30.639 -0.618 RESID 17 (R): H 7.901 7.901 7.659 0.242 RESID 18 (V): N 122.027 122.027 120.785 1.242 RESID 18 (V): HA 4.293 4.293 4.237 0.056 RESID 18 (V): CA 61.462 61.462 61.022 0.440 RESID 18 (V): CB 35.247 35.247 34.130 1.117 RESID 18 (V): H 8.568 8.568 8.555 0.013 RESID 19 (L): N 130.327 130.327 127.616 2.711 RESID 19 (L): HA 3.718 3.718 4.228 -0.510 RESID 19 (L): CA 57.467 57.467 55.482 1.985 RESID 19 (L): CB 41.862 41.862 42.697 -0.835 RESID 19 (L): H 8.670 8.670 8.493 0.177 RESID 20 (L): N 126.389 126.389 128.294 -1.905 RESID 20 (L): HA 4.588 4.588 4.316 0.272 RESID 20 (L): CA 55.873 55.873 56.254 -0.381 RESID 20 (L): CB 42.513 42.513 42.687 -0.174 RESID 20 (L): H 9.236 9.236 8.124 1.112 RESID 21 (M): N 114.450 114.450 112.106 2.344 RESID 21 (M): HA 4.423 4.423 4.595 -0.172 RESID 21 (M): CA 56.214 56.214 54.971 1.242 RESID 21 (M): CB 36.964 36.964 36.385 0.580 RESID 21 (M): H 7.022 7.022 7.503 -0.481 RESID 22 (Y): N 123.123 123.123 120.300 2.823 RESID 22 (Y): HA 4.777 4.777 4.589 0.188 RESID 22 (Y): CA 57.988 57.988 58.222 -0.234 RESID 22 (Y): CB 39.356 39.356 39.074 0.282 RESID 22 (Y): H 8.515 8.515 8.677 -0.162 RESID 23 (V): N 123.811 123.811 124.160 -0.349 RESID 23 (V): HA 4.371 4.371 4.419 -0.048 RESID 23 (V): CA 61.503 61.503 61.311 0.192 RESID 23 (V): CB 35.418 35.418 33.080 2.338 RESID 23 (V): H 9.417 9.417 8.802 0.615 RESID 24 (R): N 129.194 129.194 128.256 0.938 RESID 24 (R): HA 3.885 3.885 4.094 -0.209 RESID 24 (R): CA 56.784 56.784 56.193 0.591 RESID 24 (R): CB 30.178 30.178 31.273 -1.095 RESID 24 (R): H 8.892 8.892 8.742 0.150 RESID 25 (I): N 128.158 128.158 126.612 1.546 RESID 25 (I): HA 3.655 3.655 4.001 -0.346 RESID 25 (I): CA 64.879 64.879 61.377 3.502 RESID 25 (I): CB 37.154 37.154 35.426 1.728 RESID 25 (I): H 8.312 8.312 8.249 0.063 RESID 26 (G): N 115.464 115.464 110.802 4.662 RESID 26 (G): CA 44.352 44.352 45.417 -1.065 RESID 26 (G): H 9.389 9.389 8.319 1.070 RESID 27 (T): N 111.341 111.341 115.109 -3.768 RESID 27 (T): HA 4.926 4.926 4.635 0.291 RESID 27 (T): CA 60.299 60.299 60.942 -0.643 RESID 27 (T): CB 72.194 72.194 70.389 1.805 RESID 27 (T): H 7.877 7.877 7.601 0.276 RESID 28 (T): N 108.952 108.952 115.875 -6.923 RESID 28 (T): HA 5.353 5.353 4.522 0.831 RESID 28 (T): CA 59.143 59.143 61.339 -2.196 RESID 28 (T): CB 71.706 71.706 69.119 2.587 RESID 28 (T): H 7.732 7.732 8.212 -0.480 RESID 29 (A): N 122.383 122.383 129.454 -7.071 RESID 29 (A): HA 4.621 4.621 4.712 -0.091 RESID 29 (A): CA 51.796 51.796 51.167 0.629 RESID 29 (A): CB 24.556 24.556 21.591 2.965 RESID 29 (A): H 8.634 8.634 8.441 0.193 RESID 30 (T): N 115.881 115.881 114.526 1.355 RESID 30 (T): HA 4.885 4.885 4.872 0.013 RESID 30 (T): CA 62.300 62.300 61.556 0.744 RESID 30 (T): CB 69.265 69.265 70.549 -1.284 RESID 30 (T): H 8.317 8.317 8.070 0.247 RESID 31 (I): N 126.005 126.005 124.437 1.568 RESID 31 (I): HA 4.388 4.388 4.471 -0.083 RESID 31 (I): CA 59.562 59.562 60.505 -0.943 RESID 31 (I): CB 40.634 40.634 40.679 -0.045 RESID 31 (I): H 9.166 9.166 9.032 0.134 RESID 32 (T): N 120.162 120.162 119.685 0.477 RESID 32 (T): HA 5.300 5.300 5.126 0.174 RESID 32 (T): CA 60.885 60.885 60.705 0.180 RESID 32 (T): CB 69.867 69.867 69.542 0.325 RESID 32 (T): H 8.441 8.441 8.604 -0.163 RESID 33 (A): N 127.525 127.525 128.402 -0.877 RESID 33 (A): HA 4.644 4.644 4.718 -0.074 RESID 33 (A): CA 51.975 51.975 52.315 -0.340 RESID 33 (A): CB 22.897 22.897 21.686 1.211 RESID 33 (A): H 9.130 9.130 9.033 0.097 RESID 34 (R): N 118.330 118.330 121.797 -3.467 RESID 34 (R): HA 3.814 3.814 4.029 -0.215 RESID 34 (R): CA 57.028 57.028 56.200 0.828 RESID 34 (R): CB 27.337 27.337 28.689 -1.352 RESID 34 (R): H 9.232 9.232 9.240 -0.008 RESID 35 (G): N 104.002 104.002 102.531 1.471 RESID 35 (G): CA 45.368 45.368 45.658 -0.291 RESID 35 (G): H 8.642 8.642 8.747 -0.105 RESID 36 (H): N 119.875 119.875 118.598 1.277 RESID 36 (H): HA 4.703 4.703 4.666 0.037 RESID 36 (H): CA 54.376 54.376 54.792 -0.416 RESID 36 (H): CB 32.880 32.880 33.186 -0.306 RESID 36 (H): H 8.188 8.188 7.511 0.677 RESID 37 (E): N 119.578 119.578 123.199 -3.621 RESID 37 (E): HA 5.018 5.018 4.557 0.461 RESID 37 (E): CA 55.092 55.092 55.149 -0.057 RESID 37 (E): CB 31.863 31.863 30.628 1.235 RESID 37 (E): H 7.991 7.991 8.475 -0.484 RESID 38 (F): N 121.593 121.593 123.989 -2.396 RESID 38 (F): HA 4.755 4.755 4.799 -0.044 RESID 38 (F): CA 56.442 56.442 56.346 0.096 RESID 38 (F): CB 41.569 41.569 41.049 0.520 RESID 38 (F): H 9.149 9.149 8.983 0.166 RESID 39 (E): N 125.332 125.332 126.275 -0.943 RESID 39 (E): HA 5.186 5.186 4.555 0.631 RESID 39 (E): CA 55.531 55.531 55.617 -0.086 RESID 39 (E): CB 30.309 30.309 30.038 0.271 RESID 39 (E): H 8.539 8.539 9.069 -0.530 RESID 40 (V): N 120.623 120.623 120.856 -0.233 RESID 40 (V): HA 5.396 5.396 4.738 0.658 RESID 40 (V): CA 58.517 58.517 58.696 -0.179 RESID 40 (V): CB 34.287 34.287 33.972 0.314 RESID 40 (V): H 8.773 8.773 7.736 1.037 RESID 41 (E): N 118.742 118.742 121.975 -3.233 RESID 41 (E): HA 4.553 4.553 4.540 0.013 RESID 41 (E): CA 54.359 54.359 55.022 -0.662 RESID 41 (E): CB 32.408 32.408 31.889 0.519 RESID 41 (E): H 7.973 7.973 8.572 -0.599 RESID 42 (A): N 132.540 132.540 128.326 4.214 RESID 42 (A): HA 4.662 4.662 4.571 0.091 RESID 42 (A): CA 50.446 50.446 51.400 -0.954 RESID 42 (A): CB 18.015 18.015 19.860 -1.845 RESID 42 (A): H 8.181 8.181 8.469 -0.288 RESID 43 (K): N 125.936 125.936 121.733 4.203 RESID 43 (K): HA 3.955 3.955 4.528 -0.573 RESID 43 (K): CA 59.648 59.648 56.600 3.048 RESID 43 (K): CB 34.670 34.670 33.570 1.100 RESID 43 (K): H 9.029 9.029 8.833 0.196 RESID 44 (D): N 110.443 110.443 116.300 -5.857 RESID 44 (D): HA 4.338 4.338 4.657 -0.319 RESID 44 (D): CA 53.074 53.074 53.550 -0.476 RESID 44 (D): CB 41.337 41.337 41.384 -0.047 RESID 44 (D): H 7.463 7.463 7.557 -0.094 RESID 45 (Q): N 112.575 112.575 114.471 -1.896 RESID 45 (Q): HA 4.064 4.064 3.978 0.087 RESID 45 (Q): CA 57.663 57.663 58.010 -0.347 RESID 45 (Q): CB 28.047 28.047 28.830 -0.783 RESID 45 (Q): H 8.370 8.370 8.444 -0.074 RESID 46 (N): N 117.659 117.659 119.487 -1.828 RESID 46 (N): HA 4.536 4.536 4.780 -0.244 RESID 46 (N): CA 55.271 55.271 53.362 1.909 RESID 46 (N): CB 38.046 38.046 38.357 -0.311 RESID 46 (N): H 8.704 8.704 7.927 0.777 RESID 47 (C): N 112.520 112.520 121.512 -8.992 RESID 47 (C): HA 4.397 4.397 4.588 -0.191 RESID 47 (C): CA 55.075 55.075 58.404 -3.329 RESID 47 (C): CB 36.199 36.199 28.616 7.583 RESID 47 (C): H 8.486 8.486 7.995 0.491 RESID 48 (K): N 116.117 116.117 124.682 -8.565 RESID 48 (K): HA 4.130 4.130 4.546 -0.416 RESID 48 (K): CA 56.865 56.865 54.663 2.202 RESID 48 (K): CB 32.180 32.180 34.263 -2.083 RESID 48 (K): H 7.970 7.970 8.456 -0.486 RESID 49 (V): N 126.872 126.872 120.145 6.727 RESID 49 (V): HA 3.632 3.632 4.073 -0.441 RESID 49 (V): CA 64.782 64.782 62.748 2.034 RESID 49 (V): CB 30.317 30.317 30.697 -0.380 RESID 49 (V): H 8.951 8.951 8.536 0.415 RESID 50 (I): N 132.487 132.487 126.669 5.818 RESID 50 (I): HA 4.135 4.135 4.373 -0.238 RESID 50 (I): CA 60.535 60.535 60.474 0.061 RESID 50 (I): CB 41.659 41.659 42.075 -0.416 RESID 50 (I): H 8.666 8.666 7.636 1.030 RESID 51 (L): N 125.179 125.179 124.121 1.058 RESID 51 (L): HA 5.250 5.250 5.285 -0.035 RESID 51 (L): CA 53.245 53.245 53.395 -0.150 RESID 51 (L): CB 41.146 41.146 44.372 -3.226 RESID 51 (L): H 8.789 8.789 8.114 0.675 RESID 52 (T): N 115.511 115.511 115.568 -0.057 RESID 52 (T): HA 4.079 4.079 4.323 -0.244 RESID 52 (T): CA 63.822 63.822 62.699 1.123 RESID 52 (T): CB 68.335 68.335 68.676 -0.341 RESID 52 (T): H 8.528 8.528 8.504 0.024 RESID 53 (N): N 116.941 116.941 119.445 -2.504 RESID 53 (N): HA 4.514 4.514 4.781 -0.267 RESID 53 (N): CA 52.740 52.740 52.240 0.500 RESID 53 (N): CB 37.314 37.314 37.071 0.243 RESID 53 (N): H 8.149 8.149 7.921 0.228 RESID 54 (G): N 106.580 106.580 106.123 0.457 RESID 54 (G): CA 45.735 45.735 45.697 0.038 RESID 54 (G): H 7.949 7.949 8.467 -0.518 RESID 55 (K): N 120.679 120.679 118.560 2.119 RESID 55 (K): HA 4.251 4.251 4.602 -0.351 RESID 55 (K): CA 55.848 55.848 54.662 1.186 RESID 55 (K): CB 32.595 32.595 35.684 -3.089 RESID 55 (K): H 7.806 7.806 7.802 0.004 RESID 56 (Q): N 119.471 119.471 119.408 0.063 RESID 56 (Q): HA 4.114 4.114 4.597 -0.483 RESID 56 (Q): CA 55.865 55.865 53.977 1.889 RESID 56 (Q): CB 29.228 29.228 31.064 -1.836 RESID 56 (Q): H 8.241 8.241 8.398 -0.157 RESID 57 (A): N 129.241 129.241 125.117 4.124 RESID 57 (A): HA 4.136 4.136 4.044 0.092 RESID 57 (A): CA 50.210 50.210 51.187 -0.977 RESID 57 (A): CB 18.056 18.056 17.421 0.635 RESID 57 (A): H 8.667 8.667 8.434 0.233 RESID 58 (P): HA 4.181 4.181 4.300 -0.119 RESID 58 (P): CA 62.162 62.162 61.869 0.293 RESID 58 (P): CB 31.226 31.226 31.848 -0.622 RESID 59 (D): N 120.839 120.839 116.951 3.888 RESID 59 (D): HA 4.151 4.151 4.488 -0.337 RESID 59 (D): CA 56.483 56.483 55.401 1.082 RESID 59 (D): CB 40.568 40.568 40.983 -0.415 RESID 59 (D): H 8.576 8.576 8.467 0.109 RESID 60 (W): N 114.095 114.095 116.992 -2.897 RESID 60 (W): HA 4.460 4.460 4.829 -0.369 RESID 60 (W): CA 54.579 54.579 55.071 -0.492 RESID 60 (W): CB 29.366 29.366 28.613 0.753 RESID 60 (W): H 6.701 6.701 7.192 -0.491 RESID 61 (L): N 123.142 123.142 121.124 2.018 RESID 61 (L): HA 4.743 4.743 4.268 0.475 RESID 61 (L): CA 54.839 54.839 53.016 1.823 RESID 61 (L): CB 42.083 42.083 43.616 -1.533 RESID 61 (L): H 6.541 6.541 6.935 -0.394 RESID 62 (A): N 131.106 131.106 124.633 6.473 RESID 62 (A): HA 4.644 4.644 4.443 0.201 RESID 62 (A): CA 50.478 50.478 51.147 -0.669 RESID 62 (A): CB 23.434 23.434 22.168 1.266 RESID 62 (A): H 8.993 8.993 7.664 1.329 RESID 63 (A): N 118.796 118.796 121.136 -2.340 RESID 63 (A): HA 5.633 5.633 4.829 0.804 RESID 63 (A): CA 51.143 51.143 52.315 -1.172 RESID 63 (A): CB 22.490 22.490 21.056 1.434 RESID 63 (A): H 8.139 8.139 8.187 -0.048 RESID 64 (E): N 116.715 116.715 123.546 -6.831 RESID 64 (E): HA 4.902 4.902 4.974 -0.072 RESID 64 (E): CA 53.009 53.009 53.037 -0.028 RESID 64 (E): CB 32.619 32.619 31.256 1.363 RESID 64 (E): H 8.563 8.563 8.090 0.473 RESID 65 (P): HA 5.486 5.486 4.605 0.881 RESID 65 (P): CA 62.878 62.878 62.847 0.031 RESID 65 (P): CB 32.606 32.606 32.777 -0.171 N HA C CA CB H RESID 3 (A): -0.830 -0.357 ----- 1.244 -0.845 -0.094 RESID 4 (R): -2.519 -0.365 ----- 0.408 1.211 0.683 RESID 5 (F): -1.883 0.523 ----- -0.468 -0.033 0.639 RESID 6 (C): -3.851 0.348 ----- -3.955 10.139 0.631 RESID 7 (V): 5.300 -0.070 ----- -0.099 -2.716 0.549 RESID 8 (Y): -0.289 0.364 ----- 0.707 -0.978 0.404 RESID 9 (Y): -2.272 0.483 ----- 0.093 1.967 1.703 RESID 10 (D): -0.106 0.185 ----- -0.015 -3.449 0.510 RESID 11 (G): 5.745 ----- ----- -2.429 ----- 0.438 RESID 12 (H): -7.507 -0.101 ----- 1.138 -1.120 0.215 RESID 13 (L): -0.980 0.478 ----- -2.212 -0.868 -0.198 RESID 14 (P): ----- -0.627 ----- 1.454 -0.004 ----- RESID 15 (A): -6.587 -0.095 ----- 0.379 0.307 0.046 RESID 16 (T): -9.919 0.096 ----- -0.609 0.869 -0.540 RESID 17 (R): -0.695 0.517 ----- -0.766 -0.618 0.242 RESID 18 (V): 1.242 0.056 ----- 0.440 1.117 0.013 RESID 19 (L): 2.711 -0.510 ----- 1.985 -0.835 0.177 RESID 20 (L): -1.905 0.272 ----- -0.381 -0.174 1.112 RESID 21 (M): 2.344 -0.172 ----- 1.242 0.580 -0.481 RESID 22 (Y): 2.823 0.188 ----- -0.234 0.282 -0.162 RESID 23 (V): -0.349 -0.048 ----- 0.192 2.338 0.615 RESID 24 (R): 0.938 -0.209 ----- 0.591 -1.095 0.150 RESID 25 (I): 1.546 -0.346 ----- 3.502 1.728 0.063 RESID 26 (G): 4.662 ----- ----- -1.065 ----- 1.070 RESID 27 (T): -3.768 0.291 ----- -0.643 1.805 0.276 RESID 28 (T): -6.923 0.831 ----- -2.196 2.587 -0.480 RESID 29 (A): -7.071 -0.091 ----- 0.629 2.965 0.193 RESID 30 (T): 1.355 0.013 ----- 0.744 -1.284 0.247 RESID 31 (I): 1.568 -0.083 ----- -0.943 -0.045 0.134 RESID 32 (T): 0.477 0.174 ----- 0.180 0.325 -0.163 RESID 33 (A): -0.877 -0.074 ----- -0.340 1.211 0.097 RESID 34 (R): -3.467 -0.215 ----- 0.828 -1.352 -0.008 RESID 35 (G): 1.471 ----- ----- -0.291 ----- -0.105 RESID 36 (H): 1.277 0.037 ----- -0.416 -0.306 0.677 RESID 37 (E): -3.621 0.461 ----- -0.057 1.235 -0.484 RESID 38 (F): -2.396 -0.044 ----- 0.096 0.520 0.166 RESID 39 (E): -0.943 0.631 ----- -0.086 0.271 -0.530 RESID 40 (V): -0.233 0.658 ----- -0.179 0.314 1.037 RESID 41 (E): -3.233 0.013 ----- -0.662 0.519 -0.599 RESID 42 (A): 4.214 0.091 ----- -0.954 -1.845 -0.288 RESID 43 (K): 4.203 -0.573 ----- 3.048 1.100 0.196 RESID 44 (D): -5.857 -0.319 ----- -0.476 -0.047 -0.094 RESID 45 (Q): -1.896 0.087 ----- -0.347 -0.783 -0.074 RESID 46 (N): -1.828 -0.244 ----- 1.909 -0.311 0.777 RESID 47 (C): -8.992 -0.191 ----- -3.329 7.583 0.491 RESID 48 (K): -8.565 -0.416 ----- 2.202 -2.083 -0.486 RESID 49 (V): 6.727 -0.441 ----- 2.034 -0.380 0.415 RESID 50 (I): 5.818 -0.238 ----- 0.061 -0.416 1.030 RESID 51 (L): 1.058 -0.035 ----- -0.150 -3.226 0.675 RESID 52 (T): -0.057 -0.244 ----- 1.123 -0.341 0.024 RESID 53 (N): -2.504 -0.267 ----- 0.500 0.243 0.228 RESID 54 (G): 0.457 ----- ----- 0.038 ----- -0.518 RESID 55 (K): 2.119 -0.351 ----- 1.186 -3.089 0.004 RESID 56 (Q): 0.063 -0.483 ----- 1.889 -1.836 -0.157 RESID 57 (A): 4.124 0.092 ----- -0.977 0.635 0.233 RESID 58 (P): ----- -0.119 ----- 0.293 -0.622 ----- RESID 59 (D): 3.888 -0.337 ----- 1.082 -0.415 0.109 RESID 60 (W): -2.897 -0.369 ----- -0.492 0.753 -0.491 RESID 61 (L): 2.018 0.475 ----- 1.823 -1.533 -0.394 RESID 62 (A): 6.473 0.201 ----- -0.669 1.266 1.329 RESID 63 (A): -2.340 0.804 ----- -1.172 1.434 -0.048 RESID 64 (E): -6.831 -0.072 ----- -0.028 1.363 0.473 RESID 65 (P): ----- 0.881 ----- 0.031 -0.171 ----- DATA CS_STAT_INFO N RMS: 4.014 ppm Count: 60 Average Difference: 0.656 +/- 3.993 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 68 Average Difference: -0.040 +/- 0.371 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: 1.312 ppm Count: 64 Average Difference: -0.101 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 2.129 ppm Count: 60 Average Difference: -0.213 +/- 2.136 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 60 Average Difference: -0.195 +/- 0.503 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.683 -0.297 RESID 2 (P): CA 62.756 62.756 62.550 0.206 RESID 2 (P): CB 32.034 32.034 32.769 -0.735 RESID 3 (A): N 124.343 124.343 121.930 2.413 RESID 3 (A): HA 4.306 4.306 4.730 -0.424 RESID 3 (A): CA 52.756 52.756 51.491 1.265 RESID 3 (A): CB 19.935 19.935 20.846 -0.911 RESID 3 (A): H 8.192 8.192 8.311 -0.119 RESID 4 (R): N 119.928 119.928 122.256 -2.328 RESID 4 (R): HA 4.323 4.323 4.657 -0.334 RESID 4 (R): CA 56.231 56.231 55.468 0.763 RESID 4 (R): CB 33.629 33.629 31.484 2.145 RESID 4 (R): H 9.195 9.195 8.366 0.829 RESID 5 (F): N 119.084 119.084 122.903 -3.819 RESID 5 (F): HA 5.321 5.321 4.872 0.449 RESID 5 (F): CA 56.914 56.914 57.334 -0.420 RESID 5 (F): CB 43.554 43.554 42.976 0.578 RESID 5 (F): H 9.242 9.242 8.558 0.684 RESID 6 (C): N 116.173 116.173 120.647 -4.474 RESID 6 (C): HA 5.281 5.281 4.850 0.431 RESID 6 (C): CA 54.262 54.262 58.174 -3.912 RESID 6 (C): CB 39.730 39.730 30.343 9.387 RESID 6 (C): H 9.204 9.204 8.554 0.650 RESID 7 (V): N 126.228 126.228 117.613 8.615 RESID 7 (V): HA 4.314 4.314 4.329 -0.015 RESID 7 (V): CA 60.665 60.665 61.242 -0.577 RESID 7 (V): CB 32.359 32.359 35.421 -3.062 RESID 7 (V): H 9.474 9.474 8.221 1.253 RESID 8 (Y): N 123.478 123.478 123.260 0.218 RESID 8 (Y): HA 5.120 5.120 4.509 0.611 RESID 8 (Y): CA 57.174 57.174 56.484 0.690 RESID 8 (Y): CB 40.918 40.918 42.040 -1.122 RESID 8 (Y): H 8.195 8.195 7.798 0.398 RESID 9 (Y): N 119.745 119.745 119.229 0.516 RESID 9 (Y): HA 5.209 5.209 4.814 0.395 RESID 9 (Y): CA 56.930 56.930 56.793 0.137 RESID 9 (Y): CB 44.026 44.026 42.562 1.464 RESID 9 (Y): H 9.410 9.410 7.629 1.781 RESID 10 (D): N 118.515 118.515 119.060 -0.545 RESID 10 (D): HA 5.203 5.203 5.117 0.086 RESID 10 (D): CA 52.879 52.879 52.758 0.122 RESID 10 (D): CB 41.522 41.522 45.219 -3.697 RESID 10 (D): H 8.948 8.948 8.409 0.539 RESID 11 (G): N 114.853 114.853 109.133 5.720 RESID 11 (G): CA 44.213 44.213 46.703 -2.490 RESID 11 (G): H 9.014 9.014 8.834 0.180 RESID 12 (H): N 114.423 114.423 121.000 -6.577 RESID 12 (H): HA 4.415 4.415 4.520 -0.105 RESID 12 (H): CA 56.572 56.572 55.262 1.310 RESID 12 (H): CB 32.017 32.017 32.728 -0.711 RESID 12 (H): H 8.133 8.133 7.908 0.225 RESID 13 (L): N 123.763 123.763 125.708 -1.945 RESID 13 (L): HA 4.777 4.777 4.243 0.534 RESID 13 (L): CA 52.049 52.049 54.486 -2.437 RESID 13 (L): CB 41.569 41.569 42.106 -0.537 RESID 13 (L): H 8.385 8.385 8.649 -0.264 RESID 14 (P): HA 3.707 3.707 4.309 -0.602 RESID 14 (P): CA 65.579 65.579 64.152 1.427 RESID 14 (P): CB 31.895 31.895 31.868 0.027 RESID 15 (A): N 115.114 115.114 121.590 -6.476 RESID 15 (A): HA 4.149 4.149 4.253 -0.104 RESID 15 (A): CA 54.628 54.628 53.981 0.646 RESID 15 (A): CB 19.577 19.577 19.423 0.154 RESID 15 (A): H 8.162 8.162 8.143 0.019 RESID 16 (T): N 102.057 102.057 111.561 -9.504 RESID 16 (T): HA 4.553 4.553 4.360 0.193 RESID 16 (T): CA 60.331 60.331 61.432 -1.101 RESID 16 (T): CB 70.574 70.574 70.042 0.532 RESID 16 (T): H 7.153 7.153 7.639 -0.486 RESID 17 (R): N 122.509 122.509 123.496 -0.987 RESID 17 (R): HA 4.716 4.716 4.144 0.572 RESID 17 (R): CA 56.296 56.296 57.754 -1.458 RESID 17 (R): CB 30.021 30.021 30.817 -0.796 RESID 17 (R): H 7.901 7.901 7.640 0.261 RESID 18 (V): N 122.027 122.027 122.080 -0.053 RESID 18 (V): HA 4.293 4.293 4.224 0.069 RESID 18 (V): CA 61.462 61.462 61.671 -0.209 RESID 18 (V): CB 35.247 35.247 34.688 0.559 RESID 18 (V): H 8.568 8.568 8.601 -0.033 RESID 19 (L): N 130.327 130.327 126.678 3.649 RESID 19 (L): HA 3.718 3.718 4.606 -0.888 RESID 19 (L): CA 57.467 57.467 54.901 2.566 RESID 19 (L): CB 41.862 41.862 42.781 -0.919 RESID 19 (L): H 8.670 8.670 8.461 0.209 RESID 20 (L): N 126.389 126.389 128.311 -1.922 RESID 20 (L): HA 4.588 4.588 4.355 0.233 RESID 20 (L): CA 55.873 55.873 56.496 -0.623 RESID 20 (L): CB 42.513 42.513 42.804 -0.291 RESID 20 (L): H 9.236 9.236 8.350 0.886 RESID 21 (M): N 114.450 114.450 112.110 2.340 RESID 21 (M): HA 4.423 4.423 4.666 -0.243 RESID 21 (M): CA 56.214 56.214 54.867 1.347 RESID 21 (M): CB 36.964 36.964 35.910 1.054 RESID 21 (M): H 7.022 7.022 7.737 -0.715 RESID 22 (Y): N 123.123 123.123 119.685 3.438 RESID 22 (Y): HA 4.777 4.777 4.687 0.090 RESID 22 (Y): CA 57.988 57.988 57.987 0.001 RESID 22 (Y): CB 39.356 39.356 39.617 -0.261 RESID 22 (Y): H 8.515 8.515 8.659 -0.144 RESID 23 (V): N 123.811 123.811 122.047 1.764 RESID 23 (V): HA 4.371 4.371 4.454 -0.083 RESID 23 (V): CA 61.503 61.503 61.428 0.075 RESID 23 (V): CB 35.418 35.418 33.343 2.075 RESID 23 (V): H 9.417 9.417 8.820 0.597 RESID 24 (R): N 129.194 129.194 126.747 2.447 RESID 24 (R): HA 3.885 3.885 4.498 -0.613 RESID 24 (R): CA 56.784 56.784 56.079 0.705 RESID 24 (R): CB 30.178 30.178 31.019 -0.841 RESID 24 (R): H 8.892 8.892 8.737 0.155 RESID 25 (I): N 128.158 128.158 124.450 3.708 RESID 25 (I): HA 3.655 3.655 4.132 -0.477 RESID 25 (I): CA 64.879 64.879 60.253 4.626 RESID 25 (I): CB 37.154 37.154 34.294 2.861 RESID 25 (I): H 8.312 8.312 8.425 -0.113 RESID 26 (G): N 115.464 115.464 111.623 3.841 RESID 26 (G): CA 44.352 44.352 45.730 -1.378 RESID 26 (G): H 9.389 9.389 8.321 1.068 RESID 27 (T): N 111.341 111.341 114.937 -3.596 RESID 27 (T): HA 4.926 4.926 4.608 0.318 RESID 27 (T): CA 60.299 60.299 60.716 -0.417 RESID 27 (T): CB 72.194 72.194 69.924 2.270 RESID 27 (T): H 7.877 7.877 7.634 0.243 RESID 28 (T): N 108.952 108.952 115.755 -6.803 RESID 28 (T): HA 5.353 5.353 4.598 0.755 RESID 28 (T): CA 59.143 59.143 61.414 -2.271 RESID 28 (T): CB 71.706 71.706 69.145 2.561 RESID 28 (T): H 7.732 7.732 8.223 -0.491 RESID 29 (A): N 122.383 122.383 128.684 -6.301 RESID 29 (A): HA 4.621 4.621 4.644 -0.023 RESID 29 (A): CA 51.796 51.796 51.095 0.701 RESID 29 (A): CB 24.556 24.556 21.137 3.419 RESID 29 (A): H 8.634 8.634 8.254 0.380 RESID 30 (T): N 115.881 115.881 114.578 1.303 RESID 30 (T): HA 4.885 4.885 4.827 0.058 RESID 30 (T): CA 62.300 62.300 61.345 0.955 RESID 30 (T): CB 69.265 69.265 70.461 -1.196 RESID 30 (T): H 8.317 8.317 8.069 0.248 RESID 31 (I): N 126.005 126.005 126.342 -0.337 RESID 31 (I): HA 4.388 4.388 4.367 0.021 RESID 31 (I): CA 59.562 59.562 60.191 -0.629 RESID 31 (I): CB 40.634 40.634 40.125 0.509 RESID 31 (I): H 9.166 9.166 9.045 0.121 RESID 32 (T): N 120.162 120.162 123.258 -3.096 RESID 32 (T): HA 5.300 5.300 4.639 0.661 RESID 32 (T): CA 60.885 60.885 60.457 0.428 RESID 32 (T): CB 69.867 69.867 68.598 1.269 RESID 32 (T): H 8.441 8.441 8.657 -0.216 RESID 33 (A): N 127.525 127.525 127.062 0.463 RESID 33 (A): HA 4.644 4.644 4.684 -0.040 RESID 33 (A): CA 51.975 51.975 52.082 -0.107 RESID 33 (A): CB 22.897 22.897 21.705 1.192 RESID 33 (A): H 9.130 9.130 8.504 0.626 RESID 34 (R): N 118.330 118.330 122.060 -3.730 RESID 34 (R): HA 3.814 3.814 4.050 -0.236 RESID 34 (R): CA 57.028 57.028 56.772 0.256 RESID 34 (R): CB 27.337 27.337 27.797 -0.461 RESID 34 (R): H 9.232 9.232 9.299 -0.067 RESID 35 (G): N 104.002 104.002 102.990 1.012 RESID 35 (G): CA 45.368 45.368 45.377 -0.009 RESID 35 (G): H 8.642 8.642 8.509 0.133 RESID 36 (H): N 119.875 119.875 119.111 0.764 RESID 36 (H): HA 4.703 4.703 4.695 0.008 RESID 36 (H): CA 54.376 54.376 54.092 0.284 RESID 36 (H): CB 32.880 32.880 32.649 0.231 RESID 36 (H): H 8.188 8.188 7.892 0.296 RESID 37 (E): N 119.578 119.578 123.522 -3.944 RESID 37 (E): HA 5.018 5.018 4.487 0.531 RESID 37 (E): CA 55.092 55.092 55.216 -0.124 RESID 37 (E): CB 31.863 31.863 30.431 1.432 RESID 37 (E): H 7.991 7.991 8.628 -0.637 RESID 38 (F): N 121.593 121.593 123.857 -2.264 RESID 38 (F): HA 4.755 4.755 4.751 0.004 RESID 38 (F): CA 56.442 56.442 55.838 0.604 RESID 38 (F): CB 41.569 41.569 40.626 0.943 RESID 38 (F): H 9.149 9.149 8.899 0.250 RESID 39 (E): N 125.332 125.332 124.975 0.357 RESID 39 (E): HA 5.186 5.186 4.645 0.541 RESID 39 (E): CA 55.531 55.531 55.543 -0.012 RESID 39 (E): CB 30.309 30.309 29.851 0.458 RESID 39 (E): H 8.539 8.539 8.886 -0.347 RESID 40 (V): N 120.623 120.623 119.134 1.489 RESID 40 (V): HA 5.396 5.396 4.969 0.427 RESID 40 (V): CA 58.517 58.517 58.744 -0.227 RESID 40 (V): CB 34.287 34.287 34.442 -0.155 RESID 40 (V): H 8.773 8.773 7.565 1.208 RESID 41 (E): N 118.742 118.742 120.271 -1.529 RESID 41 (E): HA 4.553 4.553 4.478 0.075 RESID 41 (E): CA 54.359 54.359 55.570 -1.211 RESID 41 (E): CB 32.408 32.408 32.191 0.217 RESID 41 (E): H 7.973 7.973 8.475 -0.502 RESID 42 (A): N 132.540 132.540 128.409 4.131 RESID 42 (A): HA 4.662 4.662 4.622 0.040 RESID 42 (A): CA 50.446 50.446 51.409 -0.963 RESID 42 (A): CB 18.015 18.015 19.885 -1.870 RESID 42 (A): H 8.181 8.181 8.448 -0.267 RESID 43 (K): N 125.936 125.936 121.791 4.145 RESID 43 (K): HA 3.955 3.955 4.510 -0.554 RESID 43 (K): CA 59.648 59.648 56.499 3.149 RESID 43 (K): CB 34.670 34.670 33.600 1.070 RESID 43 (K): H 9.029 9.029 8.779 0.250 RESID 44 (D): N 110.443 110.443 116.553 -6.110 RESID 44 (D): HA 4.338 4.338 4.670 -0.332 RESID 44 (D): CA 53.074 53.074 53.760 -0.686 RESID 44 (D): CB 41.337 41.337 42.207 -0.870 RESID 44 (D): H 7.463 7.463 7.737 -0.274 RESID 45 (Q): N 112.575 112.575 118.002 -5.427 RESID 45 (Q): HA 4.064 4.064 3.970 0.094 RESID 45 (Q): CA 57.663 57.663 58.346 -0.683 RESID 45 (Q): CB 28.047 28.047 29.154 -1.107 RESID 45 (Q): H 8.370 8.370 8.339 0.031 RESID 46 (N): N 117.659 117.659 117.902 -0.243 RESID 46 (N): HA 4.536 4.536 4.688 -0.152 RESID 46 (N): CA 55.271 55.271 53.310 1.961 RESID 46 (N): CB 38.046 38.046 37.184 0.862 RESID 46 (N): H 8.704 8.704 8.243 0.461 RESID 47 (C): N 112.520 112.520 121.224 -8.704 RESID 47 (C): HA 4.397 4.397 4.626 -0.229 RESID 47 (C): CA 55.075 55.075 58.699 -3.623 RESID 47 (C): CB 36.199 36.199 28.853 7.346 RESID 47 (C): H 8.486 8.486 7.978 0.508 RESID 48 (K): N 116.117 116.117 124.043 -7.926 RESID 48 (K): HA 4.130 4.130 4.562 -0.432 RESID 48 (K): CA 56.865 56.865 54.922 1.943 RESID 48 (K): CB 32.180 32.180 34.643 -2.463 RESID 48 (K): H 7.970 7.970 8.347 -0.377 RESID 49 (V): N 126.872 126.872 120.318 6.554 RESID 49 (V): HA 3.632 3.632 4.039 -0.407 RESID 49 (V): CA 64.782 64.782 63.429 1.353 RESID 49 (V): CB 30.317 30.317 31.566 -1.249 RESID 49 (V): H 8.951 8.951 8.489 0.462 RESID 50 (I): N 132.487 132.487 126.296 6.191 RESID 50 (I): HA 4.135 4.135 4.354 -0.219 RESID 50 (I): CA 60.535 60.535 60.091 0.444 RESID 50 (I): CB 41.659 41.659 41.991 -0.332 RESID 50 (I): H 8.666 8.666 7.600 1.066 RESID 51 (L): N 125.179 125.179 123.414 1.765 RESID 51 (L): HA 5.250 5.250 5.301 -0.051 RESID 51 (L): CA 53.245 53.245 53.384 -0.139 RESID 51 (L): CB 41.146 41.146 44.401 -3.255 RESID 51 (L): H 8.789 8.789 8.224 0.565 RESID 52 (T): N 115.511 115.511 114.822 0.689 RESID 52 (T): HA 4.079 4.079 4.333 -0.254 RESID 52 (T): CA 63.822 63.822 62.750 1.072 RESID 52 (T): CB 68.335 68.335 68.826 -0.492 RESID 52 (T): H 8.528 8.528 8.471 0.057 RESID 53 (N): N 116.941 116.941 119.274 -2.333 RESID 53 (N): HA 4.514 4.514 4.820 -0.306 RESID 53 (N): CA 52.740 52.740 52.672 0.068 RESID 53 (N): CB 37.314 37.314 37.421 -0.107 RESID 53 (N): H 8.149 8.149 8.042 0.107 RESID 54 (G): N 106.580 106.580 107.768 -1.188 RESID 54 (G): CA 45.735 45.735 45.980 -0.245 RESID 54 (G): H 7.949 7.949 8.466 -0.517 RESID 55 (K): N 120.679 120.679 118.676 2.003 RESID 55 (K): HA 4.251 4.251 4.570 -0.319 RESID 55 (K): CA 55.848 55.848 54.632 1.216 RESID 55 (K): CB 32.595 32.595 35.374 -2.779 RESID 55 (K): H 7.806 7.806 7.781 0.025 RESID 56 (Q): N 119.471 119.471 118.573 0.898 RESID 56 (Q): HA 4.114 4.114 4.602 -0.488 RESID 56 (Q): CA 55.865 55.865 54.297 1.568 RESID 56 (Q): CB 29.228 29.228 30.898 -1.670 RESID 56 (Q): H 8.241 8.241 8.398 -0.157 RESID 57 (A): N 129.241 129.241 125.784 3.457 RESID 57 (A): HA 4.136 4.136 4.046 0.090 RESID 57 (A): CA 50.210 50.210 50.900 -0.690 RESID 57 (A): CB 18.056 18.056 17.500 0.556 RESID 57 (A): H 8.667 8.667 8.304 0.363 RESID 58 (P): HA 4.181 4.181 4.363 -0.182 RESID 58 (P): CA 62.162 62.162 61.926 0.236 RESID 58 (P): CB 31.226 31.226 32.145 -0.919 RESID 59 (D): N 120.839 120.839 117.516 3.323 RESID 59 (D): HA 4.151 4.151 4.475 -0.324 RESID 59 (D): CA 56.483 56.483 55.641 0.842 RESID 59 (D): CB 40.568 40.568 40.977 -0.409 RESID 59 (D): H 8.576 8.576 8.582 -0.006 RESID 60 (W): N 114.095 114.095 116.979 -2.884 RESID 60 (W): HA 4.460 4.460 4.750 -0.290 RESID 60 (W): CA 54.579 54.579 55.379 -0.800 RESID 60 (W): CB 29.366 29.366 28.710 0.656 RESID 60 (W): H 6.701 6.701 7.568 -0.867 RESID 61 (L): N 123.142 123.142 121.397 1.745 RESID 61 (L): HA 4.743 4.743 4.212 0.531 RESID 61 (L): CA 54.839 54.839 53.103 1.736 RESID 61 (L): CB 42.083 42.083 42.449 -0.366 RESID 61 (L): H 6.541 6.541 6.885 -0.344 RESID 62 (A): N 131.106 131.106 126.620 4.486 RESID 62 (A): HA 4.644 4.644 4.528 0.116 RESID 62 (A): CA 50.478 50.478 50.888 -0.410 RESID 62 (A): CB 23.434 23.434 21.926 1.508 RESID 62 (A): H 8.993 8.993 7.731 1.262 RESID 63 (A): N 118.796 118.796 121.454 -2.658 RESID 63 (A): HA 5.633 5.633 4.749 0.884 RESID 63 (A): CA 51.143 51.143 51.932 -0.789 RESID 63 (A): CB 22.490 22.490 20.993 1.497 RESID 63 (A): H 8.139 8.139 8.314 -0.175 RESID 64 (E): N 116.715 116.715 122.040 -5.325 RESID 64 (E): HA 4.902 4.902 4.957 -0.055 RESID 64 (E): CA 53.009 53.009 52.882 0.127 RESID 64 (E): CB 32.619 32.619 33.179 -0.560 RESID 64 (E): H 8.563 8.563 7.991 0.572 RESID 65 (P): HA 5.486 5.486 4.538 0.948 RESID 65 (P): CA 62.878 62.878 63.240 -0.362 RESID 65 (P): CB 32.606 32.606 32.269 0.337 N HA C CA CB H RESID 3 (A): 2.413 -0.424 ----- 1.265 -0.911 -0.119 RESID 4 (R): -2.328 -0.334 ----- 0.763 2.145 0.829 RESID 5 (F): -3.819 0.449 ----- -0.420 0.578 0.684 RESID 6 (C): -4.474 0.431 ----- -3.912 9.387 0.650 RESID 7 (V): 8.615 -0.015 ----- -0.577 -3.062 1.253 RESID 8 (Y): 0.218 0.611 ----- 0.690 -1.122 0.398 RESID 9 (Y): 0.516 0.395 ----- 0.137 1.464 1.781 RESID 10 (D): -0.545 0.086 ----- 0.122 -3.697 0.539 RESID 11 (G): 5.720 ----- ----- -2.490 ----- 0.180 RESID 12 (H): -6.577 -0.105 ----- 1.310 -0.711 0.225 RESID 13 (L): -1.945 0.534 ----- -2.437 -0.537 -0.264 RESID 14 (P): ----- -0.602 ----- 1.427 0.027 ----- RESID 15 (A): -6.476 -0.104 ----- 0.646 0.154 0.019 RESID 16 (T): -9.504 0.193 ----- -1.101 0.532 -0.486 RESID 17 (R): -0.987 0.572 ----- -1.458 -0.796 0.261 RESID 18 (V): -0.053 0.069 ----- -0.209 0.559 -0.033 RESID 19 (L): 3.649 -0.888 ----- 2.566 -0.919 0.209 RESID 20 (L): -1.922 0.233 ----- -0.623 -0.291 0.886 RESID 21 (M): 2.340 -0.243 ----- 1.347 1.054 -0.715 RESID 22 (Y): 3.438 0.090 ----- 0.001 -0.261 -0.144 RESID 23 (V): 1.764 -0.083 ----- 0.075 2.075 0.597 RESID 24 (R): 2.447 -0.613 ----- 0.705 -0.841 0.155 RESID 25 (I): 3.708 -0.477 ----- 4.626 2.861 -0.113 RESID 26 (G): 3.841 ----- ----- -1.378 ----- 1.068 RESID 27 (T): -3.596 0.318 ----- -0.417 2.270 0.243 RESID 28 (T): -6.803 0.755 ----- -2.271 2.561 -0.491 RESID 29 (A): -6.301 -0.023 ----- 0.701 3.419 0.380 RESID 30 (T): 1.303 0.058 ----- 0.955 -1.196 0.248 RESID 31 (I): -0.337 0.021 ----- -0.629 0.509 0.121 RESID 32 (T): -3.096 0.661 ----- 0.428 1.269 -0.216 RESID 33 (A): 0.463 -0.040 ----- -0.107 1.192 0.626 RESID 34 (R): -3.730 -0.236 ----- 0.256 -0.461 -0.067 RESID 35 (G): 1.012 ----- ----- -0.009 ----- 0.133 RESID 36 (H): 0.764 0.008 ----- 0.284 0.231 0.296 RESID 37 (E): -3.944 0.531 ----- -0.124 1.432 -0.637 RESID 38 (F): -2.264 0.004 ----- 0.604 0.943 0.250 RESID 39 (E): 0.357 0.541 ----- -0.012 0.458 -0.347 RESID 40 (V): 1.489 0.427 ----- -0.227 -0.155 1.208 RESID 41 (E): -1.529 0.075 ----- -1.211 0.217 -0.502 RESID 42 (A): 4.131 0.040 ----- -0.963 -1.870 -0.267 RESID 43 (K): 4.145 -0.554 ----- 3.149 1.070 0.250 RESID 44 (D): -6.110 -0.332 ----- -0.686 -0.870 -0.274 RESID 45 (Q): -5.427 0.094 ----- -0.683 -1.107 0.031 RESID 46 (N): -0.243 -0.152 ----- 1.961 0.862 0.461 RESID 47 (C): -8.704 -0.229 ----- -3.623 7.346 0.508 RESID 48 (K): -7.926 -0.432 ----- 1.943 -2.463 -0.377 RESID 49 (V): 6.554 -0.407 ----- 1.353 -1.249 0.462 RESID 50 (I): 6.191 -0.219 ----- 0.444 -0.332 1.066 RESID 51 (L): 1.765 -0.051 ----- -0.139 -3.255 0.565 RESID 52 (T): 0.689 -0.254 ----- 1.072 -0.492 0.057 RESID 53 (N): -2.333 -0.306 ----- 0.068 -0.107 0.107 RESID 54 (G): -1.188 ----- ----- -0.245 ----- -0.517 RESID 55 (K): 2.003 -0.319 ----- 1.216 -2.779 0.025 RESID 56 (Q): 0.898 -0.488 ----- 1.568 -1.670 -0.157 RESID 57 (A): 3.457 0.090 ----- -0.690 0.556 0.363 RESID 58 (P): ----- -0.182 ----- 0.236 -0.919 ----- RESID 59 (D): 3.323 -0.324 ----- 0.842 -0.409 -0.006 RESID 60 (W): -2.884 -0.290 ----- -0.800 0.656 -0.867 RESID 61 (L): 1.745 0.531 ----- 1.736 -0.366 -0.344 RESID 62 (A): 4.486 0.116 ----- -0.410 1.508 1.262 RESID 63 (A): -2.658 0.884 ----- -0.789 1.497 -0.175 RESID 64 (E): -5.325 -0.055 ----- 0.127 -0.560 0.572 RESID 65 (P): ----- 0.948 ----- -0.362 0.337 ----- DATA CS_STAT_INFO N RMS: 4.048 ppm Count: 60 Average Difference: 0.493 +/- 4.052 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 68 Average Difference: -0.041 +/- 0.403 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: 1.402 ppm Count: 64 Average Difference: -0.091 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 2.110 ppm Count: 60 Average Difference: -0.250 +/- 2.113 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 60 Average Difference: -0.197 +/- 0.535 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.498 -0.112 RESID 2 (P): CA 62.756 62.756 62.212 0.545 RESID 2 (P): CB 32.034 32.034 32.585 -0.551 RESID 3 (A): N 124.343 124.343 123.792 0.551 RESID 3 (A): HA 4.306 4.306 4.479 -0.173 RESID 3 (A): CA 52.756 52.756 51.707 1.049 RESID 3 (A): CB 19.935 19.935 19.490 0.445 RESID 3 (A): H 8.192 8.192 8.231 -0.039 RESID 4 (R): N 119.928 119.928 123.293 -3.365 RESID 4 (R): HA 4.323 4.323 4.612 -0.289 RESID 4 (R): CA 56.231 56.231 55.216 1.015 RESID 4 (R): CB 33.629 33.629 31.419 2.210 RESID 4 (R): H 9.195 9.195 8.458 0.737 RESID 5 (F): N 119.084 119.084 121.211 -2.127 RESID 5 (F): HA 5.321 5.321 4.849 0.472 RESID 5 (F): CA 56.914 56.914 57.264 -0.349 RESID 5 (F): CB 43.554 43.554 43.380 0.174 RESID 5 (F): H 9.242 9.242 8.500 0.742 RESID 6 (C): N 116.173 116.173 117.496 -1.323 RESID 6 (C): HA 5.281 5.281 5.017 0.264 RESID 6 (C): CA 54.262 54.262 58.302 -4.040 RESID 6 (C): CB 39.730 39.730 31.360 8.370 RESID 6 (C): H 9.204 9.204 8.536 0.668 RESID 7 (V): N 126.228 126.228 116.969 9.259 RESID 7 (V): HA 4.314 4.314 4.741 -0.427 RESID 7 (V): CA 60.665 60.665 60.025 0.640 RESID 7 (V): CB 32.359 32.359 34.520 -2.162 RESID 7 (V): H 9.474 9.474 8.558 0.916 RESID 8 (Y): N 123.478 123.478 124.412 -0.934 RESID 8 (Y): HA 5.120 5.120 4.877 0.243 RESID 8 (Y): CA 57.174 57.174 56.641 0.533 RESID 8 (Y): CB 40.918 40.918 41.892 -0.974 RESID 8 (Y): H 8.195 8.195 7.889 0.306 RESID 9 (Y): N 119.745 119.745 122.496 -2.751 RESID 9 (Y): HA 5.209 5.209 4.728 0.481 RESID 9 (Y): CA 56.930 56.930 57.084 -0.154 RESID 9 (Y): CB 44.026 44.026 42.470 1.556 RESID 9 (Y): H 9.410 9.410 7.777 1.633 RESID 10 (D): N 118.515 118.515 118.912 -0.397 RESID 10 (D): HA 5.203 5.203 5.048 0.155 RESID 10 (D): CA 52.879 52.879 52.922 -0.043 RESID 10 (D): CB 41.522 41.522 45.302 -3.780 RESID 10 (D): H 8.948 8.948 8.417 0.531 RESID 11 (G): N 114.853 114.853 108.712 6.141 RESID 11 (G): CA 44.213 44.213 46.590 -2.377 RESID 11 (G): H 9.014 9.014 8.452 0.562 RESID 12 (H): N 114.423 114.423 121.053 -6.630 RESID 12 (H): HA 4.415 4.415 4.512 -0.097 RESID 12 (H): CA 56.572 56.572 54.569 2.003 RESID 12 (H): CB 32.017 32.017 33.515 -1.498 RESID 12 (H): H 8.133 8.133 7.769 0.364 RESID 13 (L): N 123.763 123.763 125.000 -1.237 RESID 13 (L): HA 4.777 4.777 4.203 0.574 RESID 13 (L): CA 52.049 52.049 54.413 -2.364 RESID 13 (L): CB 41.569 41.569 42.336 -0.767 RESID 13 (L): H 8.385 8.385 8.641 -0.256 RESID 14 (P): HA 3.707 3.707 4.342 -0.635 RESID 14 (P): CA 65.579 65.579 64.204 1.375 RESID 14 (P): CB 31.895 31.895 31.842 0.053 RESID 15 (A): N 115.114 115.114 121.550 -6.436 RESID 15 (A): HA 4.149 4.149 4.239 -0.090 RESID 15 (A): CA 54.628 54.628 54.242 0.386 RESID 15 (A): CB 19.577 19.577 19.269 0.308 RESID 15 (A): H 8.162 8.162 8.123 0.039 RESID 16 (T): N 102.057 102.057 111.114 -9.057 RESID 16 (T): HA 4.553 4.553 4.461 0.092 RESID 16 (T): CA 60.331 60.331 60.996 -0.665 RESID 16 (T): CB 70.574 70.574 69.788 0.786 RESID 16 (T): H 7.153 7.153 7.597 -0.444 RESID 17 (R): N 122.509 122.509 123.571 -1.062 RESID 17 (R): HA 4.716 4.716 4.246 0.470 RESID 17 (R): CA 56.296 56.296 57.623 -1.327 RESID 17 (R): CB 30.021 30.021 30.899 -0.878 RESID 17 (R): H 7.901 7.901 7.760 0.141 RESID 18 (V): N 122.027 122.027 122.660 -0.633 RESID 18 (V): HA 4.293 4.293 4.271 0.022 RESID 18 (V): CA 61.462 61.462 61.066 0.396 RESID 18 (V): CB 35.247 35.247 33.663 1.584 RESID 18 (V): H 8.568 8.568 8.770 -0.202 RESID 19 (L): N 130.327 130.327 126.886 3.441 RESID 19 (L): HA 3.718 3.718 3.627 0.091 RESID 19 (L): CA 57.467 57.467 55.152 2.315 RESID 19 (L): CB 41.862 41.862 42.430 -0.568 RESID 19 (L): H 8.670 8.670 8.468 0.202 RESID 20 (L): N 126.389 126.389 128.362 -1.973 RESID 20 (L): HA 4.588 4.588 4.258 0.330 RESID 20 (L): CA 55.873 55.873 56.299 -0.426 RESID 20 (L): CB 42.513 42.513 42.666 -0.152 RESID 20 (L): H 9.236 9.236 7.983 1.253 RESID 21 (M): N 114.450 114.450 111.858 2.592 RESID 21 (M): HA 4.423 4.423 4.575 -0.152 RESID 21 (M): CA 56.214 56.214 54.904 1.310 RESID 21 (M): CB 36.964 36.964 36.389 0.575 RESID 21 (M): H 7.022 7.022 7.483 -0.461 RESID 22 (Y): N 123.123 123.123 119.901 3.222 RESID 22 (Y): HA 4.777 4.777 4.601 0.176 RESID 22 (Y): CA 57.988 57.988 58.299 -0.311 RESID 22 (Y): CB 39.356 39.356 39.360 -0.004 RESID 22 (Y): H 8.515 8.515 8.600 -0.085 RESID 23 (V): N 123.811 123.811 123.170 0.641 RESID 23 (V): HA 4.371 4.371 4.473 -0.102 RESID 23 (V): CA 61.503 61.503 61.091 0.412 RESID 23 (V): CB 35.418 35.418 32.691 2.727 RESID 23 (V): H 9.417 9.417 8.890 0.527 RESID 24 (R): N 129.194 129.194 126.656 2.538 RESID 24 (R): HA 3.885 3.885 4.337 -0.452 RESID 24 (R): CA 56.784 56.784 55.964 0.820 RESID 24 (R): CB 30.178 30.178 30.805 -0.627 RESID 24 (R): H 8.892 8.892 8.863 0.029 RESID 25 (I): N 128.158 128.158 123.828 4.330 RESID 25 (I): HA 3.655 3.655 4.040 -0.386 RESID 25 (I): CA 64.879 64.879 59.793 5.086 RESID 25 (I): CB 37.154 37.154 34.153 3.002 RESID 25 (I): H 8.312 8.312 8.556 -0.244 RESID 26 (G): N 115.464 115.464 111.446 4.018 RESID 26 (G): CA 44.352 44.352 45.561 -1.209 RESID 26 (G): H 9.389 9.389 8.295 1.094 RESID 27 (T): N 111.341 111.341 115.158 -3.817 RESID 27 (T): HA 4.926 4.926 4.630 0.296 RESID 27 (T): CA 60.299 60.299 61.020 -0.721 RESID 27 (T): CB 72.194 72.194 70.388 1.806 RESID 27 (T): H 7.877 7.877 7.620 0.257 RESID 28 (T): N 108.952 108.952 115.902 -6.950 RESID 28 (T): HA 5.353 5.353 4.537 0.816 RESID 28 (T): CA 59.143 59.143 61.346 -2.203 RESID 28 (T): CB 71.706 71.706 69.076 2.630 RESID 28 (T): H 7.732 7.732 8.212 -0.480 RESID 29 (A): N 122.383 122.383 129.518 -7.135 RESID 29 (A): HA 4.621 4.621 4.731 -0.110 RESID 29 (A): CA 51.796 51.796 51.136 0.660 RESID 29 (A): CB 24.556 24.556 21.586 2.970 RESID 29 (A): H 8.634 8.634 8.472 0.162 RESID 30 (T): N 115.881 115.881 113.263 2.618 RESID 30 (T): HA 4.885 4.885 4.840 0.045 RESID 30 (T): CA 62.300 62.300 60.791 1.509 RESID 30 (T): CB 69.265 69.265 70.624 -1.359 RESID 30 (T): H 8.317 8.317 8.070 0.247 RESID 31 (I): N 126.005 126.005 123.697 2.308 RESID 31 (I): HA 4.388 4.388 4.491 -0.103 RESID 31 (I): CA 59.562 59.562 60.440 -0.878 RESID 31 (I): CB 40.634 40.634 41.667 -1.033 RESID 31 (I): H 9.166 9.166 9.002 0.164 RESID 32 (T): N 120.162 120.162 122.408 -2.246 RESID 32 (T): HA 5.300 5.300 5.215 0.085 RESID 32 (T): CA 60.885 60.885 61.050 -0.165 RESID 32 (T): CB 69.867 69.867 69.681 0.186 RESID 32 (T): H 8.441 8.441 8.574 -0.133 RESID 33 (A): N 127.525 127.525 127.133 0.392 RESID 33 (A): HA 4.644 4.644 4.729 -0.085 RESID 33 (A): CA 51.975 51.975 52.015 -0.040 RESID 33 (A): CB 22.897 22.897 21.596 1.301 RESID 33 (A): H 9.130 9.130 8.914 0.216 RESID 34 (R): N 118.330 118.330 121.680 -3.350 RESID 34 (R): HA 3.814 3.814 4.040 -0.226 RESID 34 (R): CA 57.028 57.028 56.851 0.177 RESID 34 (R): CB 27.337 27.337 28.433 -1.096 RESID 34 (R): H 9.232 9.232 9.218 0.014 RESID 35 (G): N 104.002 104.002 104.314 -0.312 RESID 35 (G): CA 45.368 45.368 45.374 -0.006 RESID 35 (G): H 8.642 8.642 8.441 0.201 RESID 36 (H): N 119.875 119.875 118.947 0.928 RESID 36 (H): HA 4.703 4.703 4.752 -0.049 RESID 36 (H): CA 54.376 54.376 55.171 -0.795 RESID 36 (H): CB 32.880 32.880 33.235 -0.355 RESID 36 (H): H 8.188 8.188 7.944 0.244 RESID 37 (E): N 119.578 119.578 121.094 -1.516 RESID 37 (E): HA 5.018 5.018 4.878 0.140 RESID 37 (E): CA 55.092 55.092 54.689 0.403 RESID 37 (E): CB 31.863 31.863 31.124 0.739 RESID 37 (E): H 7.991 7.991 8.465 -0.474 RESID 38 (F): N 121.593 121.593 123.209 -1.616 RESID 38 (F): HA 4.755 4.755 4.784 -0.029 RESID 38 (F): CA 56.442 56.442 56.392 0.050 RESID 38 (F): CB 41.569 41.569 41.550 0.019 RESID 38 (F): H 9.149 9.149 9.078 0.071 RESID 39 (E): N 125.332 125.332 126.049 -0.717 RESID 39 (E): HA 5.186 5.186 4.583 0.603 RESID 39 (E): CA 55.531 55.531 55.507 0.024 RESID 39 (E): CB 30.309 30.309 30.577 -0.268 RESID 39 (E): H 8.539 8.539 8.977 -0.438 RESID 40 (V): N 120.623 120.623 121.096 -0.473 RESID 40 (V): HA 5.396 5.396 4.824 0.572 RESID 40 (V): CA 58.517 58.517 59.356 -0.839 RESID 40 (V): CB 34.287 34.287 34.296 -0.009 RESID 40 (V): H 8.773 8.773 7.492 1.281 RESID 41 (E): N 118.742 118.742 121.810 -3.068 RESID 41 (E): HA 4.553 4.553 4.550 0.003 RESID 41 (E): CA 54.359 54.359 55.032 -0.673 RESID 41 (E): CB 32.408 32.408 31.779 0.629 RESID 41 (E): H 7.973 7.973 8.552 -0.579 RESID 42 (A): N 132.540 132.540 128.694 3.846 RESID 42 (A): HA 4.662 4.662 4.600 0.062 RESID 42 (A): CA 50.446 50.446 51.352 -0.906 RESID 42 (A): CB 18.015 18.015 19.779 -1.764 RESID 42 (A): H 8.181 8.181 8.518 -0.337 RESID 43 (K): N 125.936 125.936 122.519 3.417 RESID 43 (K): HA 3.955 3.955 4.458 -0.503 RESID 43 (K): CA 59.648 59.648 56.349 3.299 RESID 43 (K): CB 34.670 34.670 33.676 0.994 RESID 43 (K): H 9.029 9.029 8.670 0.359 RESID 44 (D): N 110.443 110.443 115.451 -5.008 RESID 44 (D): HA 4.338 4.338 4.647 -0.309 RESID 44 (D): CA 53.074 53.074 53.519 -0.445 RESID 44 (D): CB 41.337 41.337 41.336 0.001 RESID 44 (D): H 7.463 7.463 7.578 -0.115 RESID 45 (Q): N 112.575 112.575 116.919 -4.344 RESID 45 (Q): HA 4.064 4.064 3.989 0.075 RESID 45 (Q): CA 57.663 57.663 58.342 -0.679 RESID 45 (Q): CB 28.047 28.047 29.020 -0.973 RESID 45 (Q): H 8.370 8.370 8.396 -0.026 RESID 46 (N): N 117.659 117.659 118.317 -0.658 RESID 46 (N): HA 4.536 4.536 4.738 -0.202 RESID 46 (N): CA 55.271 55.271 53.169 2.102 RESID 46 (N): CB 38.046 38.046 38.127 -0.080 RESID 46 (N): H 8.704 8.704 7.882 0.822 RESID 47 (C): N 112.520 112.520 122.770 -10.250 RESID 47 (C): HA 4.397 4.397 4.640 -0.243 RESID 47 (C): CA 55.075 55.075 58.379 -3.304 RESID 47 (C): CB 36.199 36.199 28.992 7.207 RESID 47 (C): H 8.486 8.486 7.959 0.527 RESID 48 (K): N 116.117 116.117 123.707 -7.590 RESID 48 (K): HA 4.130 4.130 4.589 -0.459 RESID 48 (K): CA 56.865 56.865 54.746 2.119 RESID 48 (K): CB 32.180 32.180 34.456 -2.276 RESID 48 (K): H 7.970 7.970 8.435 -0.465 RESID 49 (V): N 126.872 126.872 120.335 6.537 RESID 49 (V): HA 3.632 3.632 4.079 -0.447 RESID 49 (V): CA 64.782 64.782 63.031 1.751 RESID 49 (V): CB 30.317 30.317 31.144 -0.827 RESID 49 (V): H 8.951 8.951 8.544 0.407 RESID 50 (I): N 132.487 132.487 126.758 5.729 RESID 50 (I): HA 4.135 4.135 4.380 -0.245 RESID 50 (I): CA 60.535 60.535 60.307 0.228 RESID 50 (I): CB 41.659 41.659 42.104 -0.445 RESID 50 (I): H 8.666 8.666 7.782 0.884 RESID 51 (L): N 125.179 125.179 123.848 1.331 RESID 51 (L): HA 5.250 5.250 5.412 -0.162 RESID 51 (L): CA 53.245 53.245 53.402 -0.157 RESID 51 (L): CB 41.146 41.146 44.524 -3.378 RESID 51 (L): H 8.789 8.789 8.223 0.566 RESID 52 (T): N 115.511 115.511 113.438 2.073 RESID 52 (T): HA 4.079 4.079 4.394 -0.315 RESID 52 (T): CA 63.822 63.822 62.790 1.032 RESID 52 (T): CB 68.335 68.335 68.698 -0.363 RESID 52 (T): H 8.528 8.528 8.594 -0.066 RESID 53 (N): N 116.941 116.941 120.025 -3.084 RESID 53 (N): HA 4.514 4.514 4.734 -0.220 RESID 53 (N): CA 52.740 52.740 51.855 0.885 RESID 53 (N): CB 37.314 37.314 36.990 0.324 RESID 53 (N): H 8.149 8.149 7.918 0.231 RESID 54 (G): N 106.580 106.580 106.804 -0.224 RESID 54 (G): CA 45.735 45.735 45.865 -0.130 RESID 54 (G): H 7.949 7.949 8.446 -0.497 RESID 55 (K): N 120.679 120.679 118.319 2.360 RESID 55 (K): HA 4.251 4.251 4.580 -0.329 RESID 55 (K): CA 55.848 55.848 54.718 1.130 RESID 55 (K): CB 32.595 32.595 36.030 -3.435 RESID 55 (K): H 7.806 7.806 7.868 -0.062 RESID 56 (Q): N 119.471 119.471 119.291 0.180 RESID 56 (Q): HA 4.114 4.114 4.538 -0.424 RESID 56 (Q): CA 55.865 55.865 53.898 1.967 RESID 56 (Q): CB 29.228 29.228 31.019 -1.791 RESID 56 (Q): H 8.241 8.241 8.379 -0.138 RESID 57 (A): N 129.241 129.241 125.410 3.831 RESID 57 (A): HA 4.136 4.136 3.985 0.151 RESID 57 (A): CA 50.210 50.210 51.069 -0.859 RESID 57 (A): CB 18.056 18.056 17.432 0.624 RESID 57 (A): H 8.667 8.667 8.446 0.221 RESID 58 (P): HA 4.181 4.181 4.285 -0.104 RESID 58 (P): CA 62.162 62.162 61.934 0.228 RESID 58 (P): CB 31.226 31.226 31.890 -0.664 RESID 59 (D): N 120.839 120.839 116.980 3.859 RESID 59 (D): HA 4.151 4.151 4.474 -0.323 RESID 59 (D): CA 56.483 56.483 55.577 0.906 RESID 59 (D): CB 40.568 40.568 41.062 -0.494 RESID 59 (D): H 8.576 8.576 8.449 0.127 RESID 60 (W): N 114.095 114.095 117.044 -2.949 RESID 60 (W): HA 4.460 4.460 4.829 -0.369 RESID 60 (W): CA 54.579 54.579 55.087 -0.508 RESID 60 (W): CB 29.366 29.366 28.624 0.742 RESID 60 (W): H 6.701 6.701 7.204 -0.503 RESID 61 (L): N 123.142 123.142 121.202 1.940 RESID 61 (L): HA 4.743 4.743 4.275 0.468 RESID 61 (L): CA 54.839 54.839 53.095 1.744 RESID 61 (L): CB 42.083 42.083 43.286 -1.203 RESID 61 (L): H 6.541 6.541 6.939 -0.398 RESID 62 (A): N 131.106 131.106 125.409 5.697 RESID 62 (A): HA 4.644 4.644 4.453 0.191 RESID 62 (A): CA 50.478 50.478 51.150 -0.672 RESID 62 (A): CB 23.434 23.434 22.083 1.351 RESID 62 (A): H 8.993 8.993 7.740 1.253 RESID 63 (A): N 118.796 118.796 121.132 -2.336 RESID 63 (A): HA 5.633 5.633 4.833 0.800 RESID 63 (A): CA 51.143 51.143 52.045 -0.902 RESID 63 (A): CB 22.490 22.490 21.256 1.234 RESID 63 (A): H 8.139 8.139 8.189 -0.050 RESID 64 (E): N 116.715 116.715 124.019 -7.304 RESID 64 (E): HA 4.902 4.902 4.817 0.085 RESID 64 (E): CA 53.009 53.009 53.398 -0.389 RESID 64 (E): CB 32.619 32.619 31.223 1.396 RESID 64 (E): H 8.563 8.563 8.230 0.333 RESID 65 (P): HA 5.486 5.486 4.498 0.988 RESID 65 (P): CA 62.878 62.878 62.882 -0.004 RESID 65 (P): CB 32.606 32.606 32.700 -0.094 N HA C CA CB H RESID 3 (A): 0.551 -0.173 ----- 1.049 0.445 -0.039 RESID 4 (R): -3.365 -0.289 ----- 1.015 2.210 0.737 RESID 5 (F): -2.127 0.472 ----- -0.349 0.174 0.742 RESID 6 (C): -1.323 0.264 ----- -4.040 8.370 0.668 RESID 7 (V): 9.259 -0.427 ----- 0.640 -2.162 0.916 RESID 8 (Y): -0.934 0.243 ----- 0.533 -0.974 0.306 RESID 9 (Y): -2.751 0.481 ----- -0.154 1.556 1.633 RESID 10 (D): -0.397 0.155 ----- -0.043 -3.780 0.531 RESID 11 (G): 6.141 ----- ----- -2.377 ----- 0.562 RESID 12 (H): -6.630 -0.097 ----- 2.003 -1.498 0.364 RESID 13 (L): -1.237 0.574 ----- -2.364 -0.767 -0.256 RESID 14 (P): ----- -0.635 ----- 1.375 0.053 ----- RESID 15 (A): -6.436 -0.090 ----- 0.386 0.308 0.039 RESID 16 (T): -9.057 0.092 ----- -0.665 0.786 -0.444 RESID 17 (R): -1.062 0.470 ----- -1.327 -0.878 0.141 RESID 18 (V): -0.633 0.022 ----- 0.396 1.584 -0.202 RESID 19 (L): 3.441 0.091 ----- 2.315 -0.568 0.202 RESID 20 (L): -1.973 0.330 ----- -0.426 -0.152 1.253 RESID 21 (M): 2.592 -0.152 ----- 1.310 0.575 -0.461 RESID 22 (Y): 3.222 0.176 ----- -0.311 -0.004 -0.085 RESID 23 (V): 0.641 -0.102 ----- 0.412 2.727 0.527 RESID 24 (R): 2.538 -0.452 ----- 0.820 -0.627 0.029 RESID 25 (I): 4.330 -0.386 ----- 5.086 3.002 -0.244 RESID 26 (G): 4.018 ----- ----- -1.209 ----- 1.094 RESID 27 (T): -3.817 0.296 ----- -0.721 1.806 0.257 RESID 28 (T): -6.950 0.816 ----- -2.203 2.630 -0.480 RESID 29 (A): -7.135 -0.110 ----- 0.660 2.970 0.162 RESID 30 (T): 2.618 0.045 ----- 1.509 -1.359 0.247 RESID 31 (I): 2.308 -0.103 ----- -0.878 -1.033 0.164 RESID 32 (T): -2.246 0.085 ----- -0.165 0.186 -0.133 RESID 33 (A): 0.392 -0.085 ----- -0.040 1.301 0.216 RESID 34 (R): -3.350 -0.226 ----- 0.177 -1.096 0.014 RESID 35 (G): -0.312 ----- ----- -0.006 ----- 0.201 RESID 36 (H): 0.928 -0.049 ----- -0.795 -0.355 0.244 RESID 37 (E): -1.516 0.140 ----- 0.403 0.739 -0.474 RESID 38 (F): -1.616 -0.029 ----- 0.050 0.019 0.071 RESID 39 (E): -0.717 0.603 ----- 0.024 -0.268 -0.438 RESID 40 (V): -0.473 0.572 ----- -0.839 -0.009 1.281 RESID 41 (E): -3.068 0.003 ----- -0.673 0.629 -0.579 RESID 42 (A): 3.846 0.062 ----- -0.906 -1.764 -0.337 RESID 43 (K): 3.417 -0.503 ----- 3.299 0.994 0.359 RESID 44 (D): -5.008 -0.309 ----- -0.445 0.001 -0.115 RESID 45 (Q): -4.344 0.075 ----- -0.679 -0.973 -0.026 RESID 46 (N): -0.658 -0.202 ----- 2.102 -0.080 0.822 RESID 47 (C): -10.250 -0.243 ----- -3.304 7.207 0.527 RESID 48 (K): -7.590 -0.459 ----- 2.119 -2.276 -0.465 RESID 49 (V): 6.537 -0.447 ----- 1.751 -0.827 0.407 RESID 50 (I): 5.729 -0.245 ----- 0.228 -0.445 0.884 RESID 51 (L): 1.331 -0.162 ----- -0.157 -3.378 0.566 RESID 52 (T): 2.073 -0.315 ----- 1.032 -0.363 -0.066 RESID 53 (N): -3.084 -0.220 ----- 0.885 0.324 0.231 RESID 54 (G): -0.224 ----- ----- -0.130 ----- -0.497 RESID 55 (K): 2.360 -0.329 ----- 1.130 -3.435 -0.062 RESID 56 (Q): 0.180 -0.424 ----- 1.967 -1.791 -0.138 RESID 57 (A): 3.831 0.151 ----- -0.859 0.624 0.221 RESID 58 (P): ----- -0.104 ----- 0.228 -0.664 ----- RESID 59 (D): 3.859 -0.323 ----- 0.906 -0.494 0.127 RESID 60 (W): -2.949 -0.369 ----- -0.508 0.742 -0.503 RESID 61 (L): 1.940 0.468 ----- 1.744 -1.203 -0.398 RESID 62 (A): 5.697 0.191 ----- -0.672 1.351 1.253 RESID 63 (A): -2.336 0.800 ----- -0.902 1.234 -0.050 RESID 64 (E): -7.304 0.085 ----- -0.389 1.396 0.333 RESID 65 (P): ----- 0.988 ----- -0.004 -0.094 ----- DATA CS_STAT_INFO N RMS: 4.117 ppm Count: 60 Average Difference: 0.485 +/- 4.123 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 68 Average Difference: -0.032 +/- 0.361 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: 1.449 ppm Count: 64 Average Difference: -0.149 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 2.026 ppm Count: 60 Average Difference: -0.201 +/- 2.033 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 60 Average Difference: -0.197 +/- 0.511 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.530 -0.144 RESID 2 (P): CA 62.756 62.756 62.956 -0.200 RESID 2 (P): CB 32.034 32.034 32.306 -0.272 RESID 3 (A): N 124.343 124.343 126.422 -2.079 RESID 3 (A): HA 4.306 4.306 4.491 -0.185 RESID 3 (A): CA 52.756 52.756 51.861 0.895 RESID 3 (A): CB 19.935 19.935 19.989 -0.054 RESID 3 (A): H 8.192 8.192 8.351 -0.159 RESID 4 (R): N 119.928 119.928 119.581 0.347 RESID 4 (R): HA 4.323 4.323 4.834 -0.511 RESID 4 (R): CA 56.231 56.231 55.038 1.193 RESID 4 (R): CB 33.629 33.629 33.218 0.411 RESID 4 (R): H 9.195 9.195 8.347 0.848 RESID 5 (F): N 119.084 119.084 117.986 1.098 RESID 5 (F): HA 5.321 5.321 4.679 0.642 RESID 5 (F): CA 56.914 56.914 56.972 -0.058 RESID 5 (F): CB 43.554 43.554 42.864 0.690 RESID 5 (F): H 9.242 9.242 8.478 0.764 RESID 6 (C): N 116.173 116.173 117.615 -1.442 RESID 6 (C): HA 5.281 5.281 4.966 0.315 RESID 6 (C): CA 54.262 54.262 58.325 -4.062 RESID 6 (C): CB 39.730 39.730 30.757 8.973 RESID 6 (C): H 9.204 9.204 8.452 0.752 RESID 7 (V): N 126.228 126.228 117.253 8.975 RESID 7 (V): HA 4.314 4.314 4.674 -0.360 RESID 7 (V): CA 60.665 60.665 59.131 1.534 RESID 7 (V): CB 32.359 32.359 34.259 -1.900 RESID 7 (V): H 9.474 9.474 8.778 0.696 RESID 8 (Y): N 123.478 123.478 122.348 1.130 RESID 8 (Y): HA 5.120 5.120 4.749 0.371 RESID 8 (Y): CA 57.174 57.174 56.309 0.865 RESID 8 (Y): CB 40.918 40.918 42.296 -1.378 RESID 8 (Y): H 8.195 8.195 7.608 0.587 RESID 9 (Y): N 119.745 119.745 121.803 -2.058 RESID 9 (Y): HA 5.209 5.209 4.775 0.434 RESID 9 (Y): CA 56.930 56.930 56.779 0.151 RESID 9 (Y): CB 44.026 44.026 42.070 1.956 RESID 9 (Y): H 9.410 9.410 7.683 1.727 RESID 10 (D): N 118.515 118.515 118.651 -0.136 RESID 10 (D): HA 5.203 5.203 5.038 0.165 RESID 10 (D): CA 52.879 52.879 52.865 0.014 RESID 10 (D): CB 41.522 41.522 45.043 -3.521 RESID 10 (D): H 8.948 8.948 8.406 0.542 RESID 11 (G): N 114.853 114.853 108.971 5.882 RESID 11 (G): CA 44.213 44.213 46.779 -2.566 RESID 11 (G): H 9.014 9.014 8.670 0.344 RESID 12 (H): N 114.423 114.423 121.935 -7.512 RESID 12 (H): HA 4.415 4.415 4.484 -0.069 RESID 12 (H): CA 56.572 56.572 54.582 1.990 RESID 12 (H): CB 32.017 32.017 33.087 -1.070 RESID 12 (H): H 8.133 8.133 7.842 0.291 RESID 13 (L): N 123.763 123.763 124.944 -1.181 RESID 13 (L): HA 4.777 4.777 4.232 0.545 RESID 13 (L): CA 52.049 52.049 54.569 -2.520 RESID 13 (L): CB 41.569 41.569 42.504 -0.935 RESID 13 (L): H 8.385 8.385 8.678 -0.293 RESID 14 (P): HA 3.707 3.707 4.177 -0.470 RESID 14 (P): CA 65.579 65.579 64.264 1.315 RESID 14 (P): CB 31.895 31.895 31.709 0.186 RESID 15 (A): N 115.114 115.114 121.377 -6.263 RESID 15 (A): HA 4.149 4.149 4.237 -0.088 RESID 15 (A): CA 54.628 54.628 53.749 0.879 RESID 15 (A): CB 19.577 19.577 18.900 0.677 RESID 15 (A): H 8.162 8.162 8.091 0.071 RESID 16 (T): N 102.057 102.057 111.203 -9.146 RESID 16 (T): HA 4.553 4.553 4.408 0.145 RESID 16 (T): CA 60.331 60.331 61.111 -0.780 RESID 16 (T): CB 70.574 70.574 69.600 0.974 RESID 16 (T): H 7.153 7.153 7.451 -0.298 RESID 17 (R): N 122.509 122.509 122.322 0.187 RESID 17 (R): HA 4.716 4.716 3.941 0.775 RESID 17 (R): CA 56.296 56.296 57.235 -0.939 RESID 17 (R): CB 30.021 30.021 30.721 -0.700 RESID 17 (R): H 7.901 7.901 7.493 0.408 RESID 18 (V): N 122.027 122.027 122.455 -0.428 RESID 18 (V): HA 4.293 4.293 4.276 0.017 RESID 18 (V): CA 61.462 61.462 61.224 0.238 RESID 18 (V): CB 35.247 35.247 33.992 1.255 RESID 18 (V): H 8.568 8.568 8.697 -0.129 RESID 19 (L): N 130.327 130.327 126.917 3.410 RESID 19 (L): HA 3.718 3.718 4.425 -0.707 RESID 19 (L): CA 57.467 57.467 55.317 2.150 RESID 19 (L): CB 41.862 41.862 42.722 -0.860 RESID 19 (L): H 8.670 8.670 8.558 0.112 RESID 20 (L): N 126.389 126.389 128.465 -2.076 RESID 20 (L): HA 4.588 4.588 4.312 0.276 RESID 20 (L): CA 55.873 55.873 56.529 -0.656 RESID 20 (L): CB 42.513 42.513 42.625 -0.112 RESID 20 (L): H 9.236 9.236 8.251 0.986 RESID 21 (M): N 114.450 114.450 111.738 2.712 RESID 21 (M): HA 4.423 4.423 4.554 -0.131 RESID 21 (M): CA 56.214 56.214 55.095 1.119 RESID 21 (M): CB 36.964 36.964 36.359 0.605 RESID 21 (M): H 7.022 7.022 7.514 -0.492 RESID 22 (Y): N 123.123 123.123 119.586 3.537 RESID 22 (Y): HA 4.777 4.777 4.578 0.199 RESID 22 (Y): CA 57.988 57.988 58.602 -0.614 RESID 22 (Y): CB 39.356 39.356 39.380 -0.024 RESID 22 (Y): H 8.515 8.515 8.561 -0.046 RESID 23 (V): N 123.811 123.811 124.373 -0.562 RESID 23 (V): HA 4.371 4.371 4.390 -0.019 RESID 23 (V): CA 61.503 61.503 61.358 0.145 RESID 23 (V): CB 35.418 35.418 33.154 2.264 RESID 23 (V): H 9.417 9.417 9.005 0.412 RESID 24 (R): N 129.194 129.194 126.977 2.217 RESID 24 (R): HA 3.885 3.885 4.370 -0.485 RESID 24 (R): CA 56.784 56.784 56.230 0.554 RESID 24 (R): CB 30.178 30.178 30.718 -0.540 RESID 24 (R): H 8.892 8.892 8.729 0.163 RESID 25 (I): N 128.158 128.158 123.398 4.760 RESID 25 (I): HA 3.655 3.655 4.040 -0.385 RESID 25 (I): CA 64.879 64.879 59.722 5.157 RESID 25 (I): CB 37.154 37.154 34.344 2.810 RESID 25 (I): H 8.312 8.312 8.178 0.134 RESID 26 (G): N 115.464 115.464 111.321 4.143 RESID 26 (G): CA 44.352 44.352 45.519 -1.167 RESID 26 (G): H 9.389 9.389 8.251 1.138 RESID 27 (T): N 111.341 111.341 114.893 -3.552 RESID 27 (T): HA 4.926 4.926 4.560 0.366 RESID 27 (T): CA 60.299 60.299 60.835 -0.536 RESID 27 (T): CB 72.194 72.194 70.380 1.814 RESID 27 (T): H 7.877 7.877 7.567 0.310 RESID 28 (T): N 108.952 108.952 115.218 -6.266 RESID 28 (T): HA 5.353 5.353 4.508 0.845 RESID 28 (T): CA 59.143 59.143 61.472 -2.329 RESID 28 (T): CB 71.706 71.706 69.626 2.080 RESID 28 (T): H 7.732 7.732 8.231 -0.499 RESID 29 (A): N 122.383 122.383 129.084 -6.701 RESID 29 (A): HA 4.621 4.621 4.713 -0.092 RESID 29 (A): CA 51.796 51.796 51.083 0.713 RESID 29 (A): CB 24.556 24.556 21.814 2.742 RESID 29 (A): H 8.634 8.634 8.331 0.303 RESID 30 (T): N 115.881 115.881 114.220 1.661 RESID 30 (T): HA 4.885 4.885 4.856 0.029 RESID 30 (T): CA 62.300 62.300 61.085 1.215 RESID 30 (T): CB 69.265 69.265 70.567 -1.302 RESID 30 (T): H 8.317 8.317 8.056 0.261 RESID 31 (I): N 126.005 126.005 125.024 0.981 RESID 31 (I): HA 4.388 4.388 4.483 -0.095 RESID 31 (I): CA 59.562 59.562 60.493 -0.931 RESID 31 (I): CB 40.634 40.634 41.359 -0.725 RESID 31 (I): H 9.166 9.166 9.110 0.056 RESID 32 (T): N 120.162 120.162 122.647 -2.485 RESID 32 (T): HA 5.300 5.300 5.198 0.102 RESID 32 (T): CA 60.885 60.885 61.215 -0.330 RESID 32 (T): CB 69.867 69.867 69.330 0.537 RESID 32 (T): H 8.441 8.441 8.644 -0.203 RESID 33 (A): N 127.525 127.525 128.155 -0.630 RESID 33 (A): HA 4.644 4.644 4.802 -0.158 RESID 33 (A): CA 51.975 51.975 51.684 0.290 RESID 33 (A): CB 22.897 22.897 21.648 1.249 RESID 33 (A): H 9.130 9.130 8.926 0.204 RESID 34 (R): N 118.330 118.330 122.107 -3.777 RESID 34 (R): HA 3.814 3.814 3.976 -0.162 RESID 34 (R): CA 57.028 57.028 56.490 0.538 RESID 34 (R): CB 27.337 27.337 27.864 -0.527 RESID 34 (R): H 9.232 9.232 9.159 0.073 RESID 35 (G): N 104.002 104.002 104.028 -0.026 RESID 35 (G): CA 45.368 45.368 45.113 0.255 RESID 35 (G): H 8.642 8.642 8.434 0.208 RESID 36 (H): N 119.875 119.875 119.051 0.824 RESID 36 (H): HA 4.703 4.703 4.655 0.048 RESID 36 (H): CA 54.376 54.376 54.651 -0.276 RESID 36 (H): CB 32.880 32.880 32.453 0.427 RESID 36 (H): H 8.188 8.188 7.989 0.199 RESID 37 (E): N 119.578 119.578 123.630 -4.052 RESID 37 (E): HA 5.018 5.018 4.778 0.240 RESID 37 (E): CA 55.092 55.092 55.499 -0.407 RESID 37 (E): CB 31.863 31.863 30.570 1.293 RESID 37 (E): H 7.991 7.991 8.634 -0.643 RESID 38 (F): N 121.593 121.593 125.277 -3.684 RESID 38 (F): HA 4.755 4.755 4.704 0.051 RESID 38 (F): CA 56.442 56.442 56.076 0.366 RESID 38 (F): CB 41.569 41.569 40.675 0.894 RESID 38 (F): H 9.149 9.149 9.122 0.027 RESID 39 (E): N 125.332 125.332 126.634 -1.302 RESID 39 (E): HA 5.186 5.186 4.754 0.432 RESID 39 (E): CA 55.531 55.531 54.850 0.681 RESID 39 (E): CB 30.309 30.309 30.526 -0.216 RESID 39 (E): H 8.539 8.539 9.072 -0.533 RESID 40 (V): N 120.623 120.623 119.638 0.985 RESID 40 (V): HA 5.396 5.396 4.880 0.516 RESID 40 (V): CA 58.517 58.517 58.868 -0.351 RESID 40 (V): CB 34.287 34.287 33.880 0.406 RESID 40 (V): H 8.773 8.773 7.823 0.950 RESID 41 (E): N 118.742 118.742 120.504 -1.762 RESID 41 (E): HA 4.553 4.553 4.475 0.078 RESID 41 (E): CA 54.359 54.359 55.117 -0.758 RESID 41 (E): CB 32.408 32.408 32.046 0.362 RESID 41 (E): H 7.973 7.973 8.426 -0.453 RESID 42 (A): N 132.540 132.540 128.418 4.122 RESID 42 (A): HA 4.662 4.662 4.596 0.066 RESID 42 (A): CA 50.446 50.446 51.283 -0.837 RESID 42 (A): CB 18.015 18.015 19.797 -1.782 RESID 42 (A): H 8.181 8.181 8.468 -0.287 RESID 43 (K): N 125.936 125.936 122.280 3.656 RESID 43 (K): HA 3.955 3.955 4.433 -0.478 RESID 43 (K): CA 59.648 59.648 56.363 3.285 RESID 43 (K): CB 34.670 34.670 33.614 1.056 RESID 43 (K): H 9.029 9.029 8.684 0.345 RESID 44 (D): N 110.443 110.443 116.475 -6.032 RESID 44 (D): HA 4.338 4.338 4.586 -0.248 RESID 44 (D): CA 53.074 53.074 53.578 -0.504 RESID 44 (D): CB 41.337 41.337 41.236 0.101 RESID 44 (D): H 7.463 7.463 7.608 -0.145 RESID 45 (Q): N 112.575 112.575 117.114 -4.539 RESID 45 (Q): HA 4.064 4.064 3.990 0.074 RESID 45 (Q): CA 57.663 57.663 57.883 -0.220 RESID 45 (Q): CB 28.047 28.047 28.885 -0.838 RESID 45 (Q): H 8.370 8.370 8.603 -0.233 RESID 46 (N): N 117.659 117.659 119.887 -2.228 RESID 46 (N): HA 4.536 4.536 4.756 -0.220 RESID 46 (N): CA 55.271 55.271 53.181 2.090 RESID 46 (N): CB 38.046 38.046 38.279 -0.233 RESID 46 (N): H 8.704 8.704 8.029 0.675 RESID 47 (C): N 112.520 112.520 121.930 -9.410 RESID 47 (C): HA 4.397 4.397 4.633 -0.236 RESID 47 (C): CA 55.075 55.075 58.458 -3.383 RESID 47 (C): CB 36.199 36.199 28.945 7.255 RESID 47 (C): H 8.486 8.486 7.991 0.495 RESID 48 (K): N 116.117 116.117 124.067 -7.950 RESID 48 (K): HA 4.130 4.130 4.555 -0.425 RESID 48 (K): CA 56.865 56.865 54.941 1.923 RESID 48 (K): CB 32.180 32.180 34.690 -2.510 RESID 48 (K): H 7.970 7.970 8.372 -0.402 RESID 49 (V): N 126.872 126.872 120.422 6.450 RESID 49 (V): HA 3.632 3.632 4.037 -0.405 RESID 49 (V): CA 64.782 64.782 63.308 1.474 RESID 49 (V): CB 30.317 30.317 31.248 -0.931 RESID 49 (V): H 8.951 8.951 8.515 0.436 RESID 50 (I): N 132.487 132.487 126.321 6.166 RESID 50 (I): HA 4.135 4.135 4.379 -0.244 RESID 50 (I): CA 60.535 60.535 60.342 0.193 RESID 50 (I): CB 41.659 41.659 42.083 -0.424 RESID 50 (I): H 8.666 8.666 7.692 0.974 RESID 51 (L): N 125.179 125.179 124.236 0.943 RESID 51 (L): HA 5.250 5.250 5.295 -0.045 RESID 51 (L): CA 53.245 53.245 53.409 -0.164 RESID 51 (L): CB 41.146 41.146 44.277 -3.131 RESID 51 (L): H 8.789 8.789 8.147 0.642 RESID 52 (T): N 115.511 115.511 115.395 0.116 RESID 52 (T): HA 4.079 4.079 4.322 -0.243 RESID 52 (T): CA 63.822 63.822 62.946 0.876 RESID 52 (T): CB 68.335 68.335 68.823 -0.488 RESID 52 (T): H 8.528 8.528 8.479 0.049 RESID 53 (N): N 116.941 116.941 120.173 -3.232 RESID 53 (N): HA 4.514 4.514 4.831 -0.317 RESID 53 (N): CA 52.740 52.740 52.335 0.405 RESID 53 (N): CB 37.314 37.314 38.218 -0.904 RESID 53 (N): H 8.149 8.149 7.986 0.163 RESID 54 (G): N 106.580 106.580 106.141 0.439 RESID 54 (G): CA 45.735 45.735 45.988 -0.253 RESID 54 (G): H 7.949 7.949 8.438 -0.489 RESID 55 (K): N 120.679 120.679 118.213 2.466 RESID 55 (K): HA 4.251 4.251 4.588 -0.337 RESID 55 (K): CA 55.848 55.848 54.866 0.982 RESID 55 (K): CB 32.595 32.595 35.911 -3.316 RESID 55 (K): H 7.806 7.806 7.825 -0.019 RESID 56 (Q): N 119.471 119.471 118.859 0.612 RESID 56 (Q): HA 4.114 4.114 4.623 -0.509 RESID 56 (Q): CA 55.865 55.865 54.197 1.669 RESID 56 (Q): CB 29.228 29.228 31.169 -1.942 RESID 56 (Q): H 8.241 8.241 8.428 -0.187 RESID 57 (A): N 129.241 129.241 125.073 4.168 RESID 57 (A): HA 4.136 4.136 4.037 0.099 RESID 57 (A): CA 50.210 50.210 50.812 -0.603 RESID 57 (A): CB 18.056 18.056 17.454 0.602 RESID 57 (A): H 8.667 8.667 8.349 0.318 RESID 58 (P): HA 4.181 4.181 4.274 -0.093 RESID 58 (P): CA 62.162 62.162 61.768 0.394 RESID 58 (P): CB 31.226 31.226 31.885 -0.659 RESID 59 (D): N 120.839 120.839 117.453 3.386 RESID 59 (D): HA 4.151 4.151 4.501 -0.350 RESID 59 (D): CA 56.483 56.483 55.303 1.180 RESID 59 (D): CB 40.568 40.568 41.025 -0.457 RESID 59 (D): H 8.576 8.576 8.539 0.037 RESID 60 (W): N 114.095 114.095 117.656 -3.561 RESID 60 (W): HA 4.460 4.460 4.848 -0.388 RESID 60 (W): CA 54.579 54.579 55.073 -0.494 RESID 60 (W): CB 29.366 29.366 28.631 0.735 RESID 60 (W): H 6.701 6.701 7.200 -0.499 RESID 61 (L): N 123.142 123.142 121.195 1.947 RESID 61 (L): HA 4.743 4.743 4.289 0.454 RESID 61 (L): CA 54.839 54.839 53.052 1.787 RESID 61 (L): CB 42.083 42.083 43.584 -1.501 RESID 61 (L): H 6.541 6.541 6.956 -0.415 RESID 62 (A): N 131.106 131.106 125.462 5.644 RESID 62 (A): HA 4.644 4.644 4.524 0.120 RESID 62 (A): CA 50.478 50.478 51.165 -0.687 RESID 62 (A): CB 23.434 23.434 21.678 1.756 RESID 62 (A): H 8.993 8.993 7.696 1.297 RESID 63 (A): N 118.796 118.796 121.893 -3.097 RESID 63 (A): HA 5.633 5.633 4.894 0.739 RESID 63 (A): CA 51.143 51.143 51.979 -0.836 RESID 63 (A): CB 22.490 22.490 20.866 1.624 RESID 63 (A): H 8.139 8.139 8.339 -0.200 RESID 64 (E): N 116.715 116.715 123.799 -7.084 RESID 64 (E): HA 4.902 4.902 4.975 -0.073 RESID 64 (E): CA 53.009 53.009 53.046 -0.037 RESID 64 (E): CB 32.619 32.619 31.883 0.736 RESID 64 (E): H 8.563 8.563 8.203 0.360 RESID 65 (P): HA 5.486 5.486 4.570 0.916 RESID 65 (P): CA 62.878 62.878 62.981 -0.103 RESID 65 (P): CB 32.606 32.606 32.502 0.104 N HA C CA CB H RESID 3 (A): -2.079 -0.185 ----- 0.895 -0.054 -0.159 RESID 4 (R): 0.347 -0.511 ----- 1.193 0.411 0.848 RESID 5 (F): 1.098 0.642 ----- -0.058 0.690 0.764 RESID 6 (C): -1.442 0.315 ----- -4.062 8.973 0.752 RESID 7 (V): 8.975 -0.360 ----- 1.534 -1.900 0.696 RESID 8 (Y): 1.130 0.371 ----- 0.865 -1.378 0.587 RESID 9 (Y): -2.058 0.434 ----- 0.151 1.956 1.727 RESID 10 (D): -0.136 0.165 ----- 0.014 -3.521 0.542 RESID 11 (G): 5.882 ----- ----- -2.566 ----- 0.344 RESID 12 (H): -7.512 -0.069 ----- 1.990 -1.070 0.291 RESID 13 (L): -1.181 0.545 ----- -2.520 -0.935 -0.293 RESID 14 (P): ----- -0.470 ----- 1.315 0.186 ----- RESID 15 (A): -6.263 -0.088 ----- 0.879 0.677 0.071 RESID 16 (T): -9.146 0.145 ----- -0.780 0.974 -0.298 RESID 17 (R): 0.187 0.775 ----- -0.939 -0.700 0.408 RESID 18 (V): -0.428 0.017 ----- 0.238 1.255 -0.129 RESID 19 (L): 3.410 -0.707 ----- 2.150 -0.860 0.112 RESID 20 (L): -2.076 0.276 ----- -0.656 -0.112 0.986 RESID 21 (M): 2.712 -0.131 ----- 1.119 0.605 -0.492 RESID 22 (Y): 3.537 0.199 ----- -0.614 -0.024 -0.046 RESID 23 (V): -0.562 -0.019 ----- 0.145 2.264 0.412 RESID 24 (R): 2.217 -0.485 ----- 0.554 -0.540 0.163 RESID 25 (I): 4.760 -0.385 ----- 5.157 2.810 0.134 RESID 26 (G): 4.143 ----- ----- -1.167 ----- 1.138 RESID 27 (T): -3.552 0.366 ----- -0.536 1.814 0.310 RESID 28 (T): -6.266 0.845 ----- -2.329 2.080 -0.499 RESID 29 (A): -6.701 -0.092 ----- 0.713 2.742 0.303 RESID 30 (T): 1.661 0.029 ----- 1.215 -1.302 0.261 RESID 31 (I): 0.981 -0.095 ----- -0.931 -0.725 0.056 RESID 32 (T): -2.485 0.102 ----- -0.330 0.537 -0.203 RESID 33 (A): -0.630 -0.158 ----- 0.290 1.249 0.204 RESID 34 (R): -3.777 -0.162 ----- 0.538 -0.527 0.073 RESID 35 (G): -0.026 ----- ----- 0.255 ----- 0.208 RESID 36 (H): 0.824 0.048 ----- -0.276 0.427 0.199 RESID 37 (E): -4.052 0.240 ----- -0.407 1.293 -0.643 RESID 38 (F): -3.684 0.051 ----- 0.366 0.894 0.027 RESID 39 (E): -1.302 0.432 ----- 0.681 -0.216 -0.533 RESID 40 (V): 0.985 0.516 ----- -0.351 0.406 0.950 RESID 41 (E): -1.762 0.078 ----- -0.758 0.362 -0.453 RESID 42 (A): 4.122 0.066 ----- -0.837 -1.782 -0.287 RESID 43 (K): 3.656 -0.478 ----- 3.285 1.056 0.345 RESID 44 (D): -6.032 -0.248 ----- -0.504 0.101 -0.145 RESID 45 (Q): -4.539 0.074 ----- -0.220 -0.838 -0.233 RESID 46 (N): -2.228 -0.220 ----- 2.090 -0.233 0.675 RESID 47 (C): -9.410 -0.236 ----- -3.383 7.255 0.495 RESID 48 (K): -7.950 -0.425 ----- 1.923 -2.510 -0.402 RESID 49 (V): 6.450 -0.405 ----- 1.474 -0.931 0.436 RESID 50 (I): 6.166 -0.244 ----- 0.193 -0.424 0.974 RESID 51 (L): 0.943 -0.045 ----- -0.164 -3.131 0.642 RESID 52 (T): 0.116 -0.243 ----- 0.876 -0.488 0.049 RESID 53 (N): -3.232 -0.317 ----- 0.405 -0.904 0.163 RESID 54 (G): 0.439 ----- ----- -0.253 ----- -0.489 RESID 55 (K): 2.466 -0.337 ----- 0.982 -3.316 -0.019 RESID 56 (Q): 0.612 -0.509 ----- 1.669 -1.942 -0.187 RESID 57 (A): 4.168 0.099 ----- -0.603 0.602 0.318 RESID 58 (P): ----- -0.093 ----- 0.394 -0.659 ----- RESID 59 (D): 3.386 -0.350 ----- 1.180 -0.457 0.037 RESID 60 (W): -3.561 -0.388 ----- -0.494 0.735 -0.499 RESID 61 (L): 1.947 0.454 ----- 1.787 -1.501 -0.415 RESID 62 (A): 5.644 0.120 ----- -0.687 1.756 1.297 RESID 63 (A): -3.097 0.739 ----- -0.836 1.624 -0.200 RESID 64 (E): -7.084 -0.073 ----- -0.037 0.736 0.360 RESID 65 (P): ----- 0.916 ----- -0.103 0.104 ----- DATA CS_STAT_INFO N RMS: 4.136 ppm Count: 60 Average Difference: 0.521 +/- 4.138 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 68 Average Difference: -0.030 +/- 0.373 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: 1.443 ppm Count: 64 Average Difference: -0.171 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 2.025 ppm Count: 60 Average Difference: -0.222 +/- 2.030 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 60 Average Difference: -0.196 +/- 0.502 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.481 -0.095 RESID 2 (P): CA 62.756 62.756 62.644 0.112 RESID 2 (P): CB 32.034 32.034 32.194 -0.160 RESID 3 (A): N 124.343 124.343 126.284 -1.941 RESID 3 (A): HA 4.306 4.306 4.393 -0.087 RESID 3 (A): CA 52.756 52.756 52.193 0.563 RESID 3 (A): CB 19.935 19.935 19.532 0.403 RESID 3 (A): H 8.192 8.192 8.339 -0.147 RESID 4 (R): N 119.928 119.928 121.661 -1.733 RESID 4 (R): HA 4.323 4.323 4.702 -0.379 RESID 4 (R): CA 56.231 56.231 55.589 0.642 RESID 4 (R): CB 33.629 33.629 33.538 0.091 RESID 4 (R): H 9.195 9.195 8.355 0.840 RESID 5 (F): N 119.084 119.084 117.880 1.204 RESID 5 (F): HA 5.321 5.321 4.731 0.590 RESID 5 (F): CA 56.914 56.914 56.913 0.001 RESID 5 (F): CB 43.554 43.554 43.300 0.254 RESID 5 (F): H 9.242 9.242 8.309 0.933 RESID 6 (C): N 116.173 116.173 118.122 -1.949 RESID 6 (C): HA 5.281 5.281 5.024 0.257 RESID 6 (C): CA 54.262 54.262 58.412 -4.150 RESID 6 (C): CB 39.730 39.730 30.644 9.086 RESID 6 (C): H 9.204 9.204 8.647 0.557 RESID 7 (V): N 126.228 126.228 118.298 7.930 RESID 7 (V): HA 4.314 4.314 4.769 -0.455 RESID 7 (V): CA 60.665 60.665 59.293 1.372 RESID 7 (V): CB 32.359 32.359 34.359 -2.000 RESID 7 (V): H 9.474 9.474 8.990 0.484 RESID 8 (Y): N 123.478 123.478 123.598 -0.120 RESID 8 (Y): HA 5.120 5.120 4.724 0.396 RESID 8 (Y): CA 57.174 57.174 56.635 0.539 RESID 8 (Y): CB 40.918 40.918 41.817 -0.899 RESID 8 (Y): H 8.195 8.195 7.773 0.422 RESID 9 (Y): N 119.745 119.745 121.519 -1.774 RESID 9 (Y): HA 5.209 5.209 4.786 0.423 RESID 9 (Y): CA 56.930 56.930 57.035 -0.105 RESID 9 (Y): CB 44.026 44.026 42.653 1.373 RESID 9 (Y): H 9.410 9.410 7.727 1.683 RESID 10 (D): N 118.515 118.515 119.289 -0.774 RESID 10 (D): HA 5.203 5.203 5.019 0.184 RESID 10 (D): CA 52.879 52.879 52.315 0.564 RESID 10 (D): CB 41.522 41.522 45.049 -3.527 RESID 10 (D): H 8.948 8.948 8.470 0.478 RESID 11 (G): N 114.853 114.853 108.975 5.878 RESID 11 (G): CA 44.213 44.213 46.490 -2.277 RESID 11 (G): H 9.014 9.014 8.571 0.443 RESID 12 (H): N 114.423 114.423 121.891 -7.468 RESID 12 (H): HA 4.415 4.415 4.440 -0.025 RESID 12 (H): CA 56.572 56.572 55.054 1.518 RESID 12 (H): CB 32.017 32.017 32.678 -0.661 RESID 12 (H): H 8.133 8.133 8.085 0.048 RESID 13 (L): N 123.763 123.763 124.968 -1.205 RESID 13 (L): HA 4.777 4.777 4.257 0.520 RESID 13 (L): CA 52.049 52.049 54.158 -2.109 RESID 13 (L): CB 41.569 41.569 42.556 -0.987 RESID 13 (L): H 8.385 8.385 8.638 -0.253 RESID 14 (P): HA 3.707 3.707 4.305 -0.598 RESID 14 (P): CA 65.579 65.579 64.247 1.332 RESID 14 (P): CB 31.895 31.895 31.907 -0.011 RESID 15 (A): N 115.114 115.114 121.925 -6.811 RESID 15 (A): HA 4.149 4.149 4.266 -0.117 RESID 15 (A): CA 54.628 54.628 54.379 0.249 RESID 15 (A): CB 19.577 19.577 19.000 0.577 RESID 15 (A): H 8.162 8.162 8.160 0.002 RESID 16 (T): N 102.057 102.057 111.670 -9.613 RESID 16 (T): HA 4.553 4.553 4.436 0.117 RESID 16 (T): CA 60.331 60.331 60.710 -0.379 RESID 16 (T): CB 70.574 70.574 69.588 0.986 RESID 16 (T): H 7.153 7.153 7.628 -0.475 RESID 17 (R): N 122.509 122.509 123.266 -0.757 RESID 17 (R): HA 4.716 4.716 4.200 0.516 RESID 17 (R): CA 56.296 56.296 56.993 -0.697 RESID 17 (R): CB 30.021 30.021 30.605 -0.584 RESID 17 (R): H 7.901 7.901 7.640 0.261 RESID 18 (V): N 122.027 122.027 120.465 1.562 RESID 18 (V): HA 4.293 4.293 4.282 0.011 RESID 18 (V): CA 61.462 61.462 61.370 0.092 RESID 18 (V): CB 35.247 35.247 34.632 0.615 RESID 18 (V): H 8.568 8.568 8.606 -0.038 RESID 19 (L): N 130.327 130.327 127.570 2.757 RESID 19 (L): HA 3.718 3.718 4.167 -0.449 RESID 19 (L): CA 57.467 57.467 55.167 2.300 RESID 19 (L): CB 41.862 41.862 42.575 -0.713 RESID 19 (L): H 8.670 8.670 8.512 0.158 RESID 20 (L): N 126.389 126.389 128.874 -2.485 RESID 20 (L): HA 4.588 4.588 4.283 0.305 RESID 20 (L): CA 55.873 55.873 56.577 -0.704 RESID 20 (L): CB 42.513 42.513 42.728 -0.215 RESID 20 (L): H 9.236 9.236 8.163 1.073 RESID 21 (M): N 114.450 114.450 112.030 2.420 RESID 21 (M): HA 4.423 4.423 4.580 -0.157 RESID 21 (M): CA 56.214 56.214 54.837 1.377 RESID 21 (M): CB 36.964 36.964 36.189 0.775 RESID 21 (M): H 7.022 7.022 7.530 -0.508 RESID 22 (Y): N 123.123 123.123 119.853 3.270 RESID 22 (Y): HA 4.777 4.777 4.600 0.177 RESID 22 (Y): CA 57.988 57.988 58.362 -0.374 RESID 22 (Y): CB 39.356 39.356 39.386 -0.030 RESID 22 (Y): H 8.515 8.515 8.635 -0.120 RESID 23 (V): N 123.811 123.811 122.940 0.871 RESID 23 (V): HA 4.371 4.371 4.436 -0.065 RESID 23 (V): CA 61.503 61.503 61.316 0.188 RESID 23 (V): CB 35.418 35.418 33.265 2.153 RESID 23 (V): H 9.417 9.417 8.825 0.592 RESID 24 (R): N 129.194 129.194 126.732 2.462 RESID 24 (R): HA 3.885 3.885 4.259 -0.374 RESID 24 (R): CA 56.784 56.784 56.203 0.581 RESID 24 (R): CB 30.178 30.178 30.820 -0.641 RESID 24 (R): H 8.892 8.892 8.727 0.165 RESID 25 (I): N 128.158 128.158 123.362 4.796 RESID 25 (I): HA 3.655 3.655 3.978 -0.323 RESID 25 (I): CA 64.879 64.879 61.242 3.637 RESID 25 (I): CB 37.154 37.154 35.226 1.928 RESID 25 (I): H 8.312 8.312 8.243 0.069 RESID 26 (G): N 115.464 115.464 110.694 4.770 RESID 26 (G): CA 44.352 44.352 45.356 -1.004 RESID 26 (G): H 9.389 9.389 8.242 1.147 RESID 27 (T): N 111.341 111.341 114.944 -3.603 RESID 27 (T): HA 4.926 4.926 4.572 0.354 RESID 27 (T): CA 60.299 60.299 60.837 -0.539 RESID 27 (T): CB 72.194 72.194 70.445 1.749 RESID 27 (T): H 7.877 7.877 7.583 0.294 RESID 28 (T): N 108.952 108.952 115.553 -6.601 RESID 28 (T): HA 5.353 5.353 4.520 0.833 RESID 28 (T): CA 59.143 59.143 61.379 -2.236 RESID 28 (T): CB 71.706 71.706 69.562 2.144 RESID 28 (T): H 7.732 7.732 8.230 -0.498 RESID 29 (A): N 122.383 122.383 129.573 -7.190 RESID 29 (A): HA 4.621 4.621 4.706 -0.085 RESID 29 (A): CA 51.796 51.796 51.225 0.571 RESID 29 (A): CB 24.556 24.556 21.589 2.967 RESID 29 (A): H 8.634 8.634 8.478 0.156 RESID 30 (T): N 115.881 115.881 113.839 2.042 RESID 30 (T): HA 4.885 4.885 4.988 -0.103 RESID 30 (T): CA 62.300 62.300 61.458 0.842 RESID 30 (T): CB 69.265 69.265 70.412 -1.147 RESID 30 (T): H 8.317 8.317 8.092 0.225 RESID 31 (I): N 126.005 126.005 126.821 -0.816 RESID 31 (I): HA 4.388 4.388 4.385 0.003 RESID 31 (I): CA 59.562 59.562 60.337 -0.775 RESID 31 (I): CB 40.634 40.634 41.263 -0.629 RESID 31 (I): H 9.166 9.166 8.535 0.631 RESID 32 (T): N 120.162 120.162 121.679 -1.517 RESID 32 (T): HA 5.300 5.300 4.788 0.512 RESID 32 (T): CA 60.885 60.885 60.722 0.163 RESID 32 (T): CB 69.867 69.867 69.630 0.236 RESID 32 (T): H 8.441 8.441 8.525 -0.084 RESID 33 (A): N 127.525 127.525 130.129 -2.604 RESID 33 (A): HA 4.644 4.644 4.803 -0.159 RESID 33 (A): CA 51.975 51.975 52.052 -0.077 RESID 33 (A): CB 22.897 22.897 21.295 1.602 RESID 33 (A): H 9.130 9.130 8.843 0.287 RESID 34 (R): N 118.330 118.330 121.738 -3.408 RESID 34 (R): HA 3.814 3.814 4.030 -0.216 RESID 34 (R): CA 57.028 57.028 56.739 0.289 RESID 34 (R): CB 27.337 27.337 28.355 -1.018 RESID 34 (R): H 9.232 9.232 9.188 0.044 RESID 35 (G): N 104.002 104.002 105.686 -1.684 RESID 35 (G): CA 45.368 45.368 45.036 0.332 RESID 35 (G): H 8.642 8.642 8.526 0.116 RESID 36 (H): N 119.875 119.875 117.368 2.507 RESID 36 (H): HA 4.703 4.703 4.665 0.038 RESID 36 (H): CA 54.376 54.376 55.289 -0.913 RESID 36 (H): CB 32.880 32.880 33.096 -0.216 RESID 36 (H): H 8.188 8.188 7.367 0.821 RESID 37 (E): N 119.578 119.578 124.357 -4.779 RESID 37 (E): HA 5.018 5.018 4.559 0.459 RESID 37 (E): CA 55.092 55.092 55.625 -0.533 RESID 37 (E): CB 31.863 31.863 30.764 1.099 RESID 37 (E): H 7.991 7.991 8.601 -0.610 RESID 38 (F): N 121.593 121.593 122.770 -1.177 RESID 38 (F): HA 4.755 4.755 4.746 0.009 RESID 38 (F): CA 56.442 56.442 56.294 0.148 RESID 38 (F): CB 41.569 41.569 41.432 0.137 RESID 38 (F): H 9.149 9.149 8.810 0.339 RESID 39 (E): N 125.332 125.332 126.709 -1.377 RESID 39 (E): HA 5.186 5.186 4.710 0.476 RESID 39 (E): CA 55.531 55.531 55.158 0.373 RESID 39 (E): CB 30.309 30.309 30.345 -0.036 RESID 39 (E): H 8.539 8.539 9.000 -0.461 RESID 40 (V): N 120.623 120.623 121.819 -1.196 RESID 40 (V): HA 5.396 5.396 4.864 0.532 RESID 40 (V): CA 58.517 58.517 58.668 -0.151 RESID 40 (V): CB 34.287 34.287 34.098 0.189 RESID 40 (V): H 8.773 8.773 7.554 1.219 RESID 41 (E): N 118.742 118.742 121.726 -2.984 RESID 41 (E): HA 4.553 4.553 4.510 0.043 RESID 41 (E): CA 54.359 54.359 55.112 -0.753 RESID 41 (E): CB 32.408 32.408 31.727 0.681 RESID 41 (E): H 7.973 7.973 8.559 -0.586 RESID 42 (A): N 132.540 132.540 128.507 4.033 RESID 42 (A): HA 4.662 4.662 4.597 0.065 RESID 42 (A): CA 50.446 50.446 51.343 -0.897 RESID 42 (A): CB 18.015 18.015 19.901 -1.885 RESID 42 (A): H 8.181 8.181 8.481 -0.300 RESID 43 (K): N 125.936 125.936 122.344 3.592 RESID 43 (K): HA 3.955 3.955 4.464 -0.509 RESID 43 (K): CA 59.648 59.648 56.316 3.332 RESID 43 (K): CB 34.670 34.670 33.603 1.067 RESID 43 (K): H 9.029 9.029 8.669 0.360 RESID 44 (D): N 110.443 110.443 116.989 -6.546 RESID 44 (D): HA 4.338 4.338 4.600 -0.262 RESID 44 (D): CA 53.074 53.074 53.764 -0.690 RESID 44 (D): CB 41.337 41.337 42.248 -0.911 RESID 44 (D): H 7.463 7.463 7.756 -0.293 RESID 45 (Q): N 112.575 112.575 118.482 -5.907 RESID 45 (Q): HA 4.064 4.064 3.966 0.098 RESID 45 (Q): CA 57.663 57.663 58.052 -0.389 RESID 45 (Q): CB 28.047 28.047 29.032 -0.985 RESID 45 (Q): H 8.370 8.370 8.540 -0.170 RESID 46 (N): N 117.659 117.659 118.926 -1.267 RESID 46 (N): HA 4.536 4.536 4.735 -0.199 RESID 46 (N): CA 55.271 55.271 52.676 2.595 RESID 46 (N): CB 38.046 38.046 37.830 0.216 RESID 46 (N): H 8.704 8.704 8.282 0.422 RESID 47 (C): N 112.520 112.520 122.422 -9.902 RESID 47 (C): HA 4.397 4.397 4.637 -0.240 RESID 47 (C): CA 55.075 55.075 58.578 -3.503 RESID 47 (C): CB 36.199 36.199 28.839 7.360 RESID 47 (C): H 8.486 8.486 8.088 0.398 RESID 48 (K): N 116.117 116.117 124.354 -8.237 RESID 48 (K): HA 4.130 4.130 4.536 -0.406 RESID 48 (K): CA 56.865 56.865 55.088 1.777 RESID 48 (K): CB 32.180 32.180 34.636 -2.456 RESID 48 (K): H 7.970 7.970 8.394 -0.424 RESID 49 (V): N 126.872 126.872 120.598 6.274 RESID 49 (V): HA 3.632 3.632 4.031 -0.399 RESID 49 (V): CA 64.782 64.782 63.381 1.401 RESID 49 (V): CB 30.317 30.317 31.426 -1.109 RESID 49 (V): H 8.951 8.951 8.501 0.450 RESID 50 (I): N 132.487 132.487 126.335 6.152 RESID 50 (I): HA 4.135 4.135 4.365 -0.230 RESID 50 (I): CA 60.535 60.535 60.349 0.186 RESID 50 (I): CB 41.659 41.659 42.088 -0.429 RESID 50 (I): H 8.666 8.666 7.602 1.064 RESID 51 (L): N 125.179 125.179 124.364 0.815 RESID 51 (L): HA 5.250 5.250 5.295 -0.045 RESID 51 (L): CA 53.245 53.245 53.478 -0.233 RESID 51 (L): CB 41.146 41.146 44.316 -3.170 RESID 51 (L): H 8.789 8.789 8.152 0.637 RESID 52 (T): N 115.511 115.511 115.587 -0.076 RESID 52 (T): HA 4.079 4.079 4.320 -0.241 RESID 52 (T): CA 63.822 63.822 62.872 0.950 RESID 52 (T): CB 68.335 68.335 68.830 -0.495 RESID 52 (T): H 8.528 8.528 8.381 0.147 RESID 53 (N): N 116.941 116.941 120.283 -3.342 RESID 53 (N): HA 4.514 4.514 4.823 -0.309 RESID 53 (N): CA 52.740 52.740 51.960 0.780 RESID 53 (N): CB 37.314 37.314 38.097 -0.783 RESID 53 (N): H 8.149 8.149 7.963 0.186 RESID 54 (G): N 106.580 106.580 106.077 0.503 RESID 54 (G): CA 45.735 45.735 46.166 -0.431 RESID 54 (G): H 7.949 7.949 8.406 -0.457 RESID 55 (K): N 120.679 120.679 118.300 2.379 RESID 55 (K): HA 4.251 4.251 4.599 -0.348 RESID 55 (K): CA 55.848 55.848 54.826 1.022 RESID 55 (K): CB 32.595 32.595 35.864 -3.269 RESID 55 (K): H 7.806 7.806 7.826 -0.020 RESID 56 (Q): N 119.471 119.471 118.609 0.862 RESID 56 (Q): HA 4.114 4.114 4.640 -0.526 RESID 56 (Q): CA 55.865 55.865 54.062 1.803 RESID 56 (Q): CB 29.228 29.228 31.195 -1.967 RESID 56 (Q): H 8.241 8.241 8.409 -0.168 RESID 57 (A): N 129.241 129.241 125.133 4.108 RESID 57 (A): HA 4.136 4.136 4.045 0.091 RESID 57 (A): CA 50.210 50.210 50.816 -0.606 RESID 57 (A): CB 18.056 18.056 17.472 0.584 RESID 57 (A): H 8.667 8.667 8.333 0.334 RESID 58 (P): HA 4.181 4.181 4.283 -0.102 RESID 58 (P): CA 62.162 62.162 61.734 0.428 RESID 58 (P): CB 31.226 31.226 31.737 -0.511 RESID 59 (D): N 120.839 120.839 117.148 3.691 RESID 59 (D): HA 4.151 4.151 4.504 -0.353 RESID 59 (D): CA 56.483 56.483 55.381 1.102 RESID 59 (D): CB 40.568 40.568 40.874 -0.306 RESID 59 (D): H 8.576 8.576 8.531 0.045 RESID 60 (W): N 114.095 114.095 117.262 -3.167 RESID 60 (W): HA 4.460 4.460 4.822 -0.362 RESID 60 (W): CA 54.579 54.579 55.112 -0.533 RESID 60 (W): CB 29.366 29.366 28.738 0.628 RESID 60 (W): H 6.701 6.701 7.178 -0.477 RESID 61 (L): N 123.142 123.142 121.473 1.669 RESID 61 (L): HA 4.743 4.743 4.291 0.452 RESID 61 (L): CA 54.839 54.839 53.159 1.680 RESID 61 (L): CB 42.083 42.083 43.235 -1.152 RESID 61 (L): H 6.541 6.541 6.930 -0.389 RESID 62 (A): N 131.106 131.106 125.856 5.250 RESID 62 (A): HA 4.644 4.644 4.513 0.131 RESID 62 (A): CA 50.478 50.478 51.101 -0.623 RESID 62 (A): CB 23.434 23.434 21.735 1.699 RESID 62 (A): H 8.993 8.993 7.678 1.315 RESID 63 (A): N 118.796 118.796 121.493 -2.697 RESID 63 (A): HA 5.633 5.633 4.844 0.789 RESID 63 (A): CA 51.143 51.143 51.987 -0.844 RESID 63 (A): CB 22.490 22.490 21.055 1.435 RESID 63 (A): H 8.139 8.139 8.260 -0.121 RESID 64 (E): N 116.715 116.715 123.914 -7.199 RESID 64 (E): HA 4.902 4.902 4.953 -0.051 RESID 64 (E): CA 53.009 53.009 53.340 -0.331 RESID 64 (E): CB 32.619 32.619 30.834 1.785 RESID 64 (E): H 8.563 8.563 8.150 0.413 RESID 65 (P): HA 5.486 5.486 4.425 1.061 RESID 65 (P): CA 62.878 62.878 63.196 -0.318 RESID 65 (P): CB 32.606 32.606 32.448 0.158 N HA C CA CB H RESID 3 (A): -1.941 -0.087 ----- 0.563 0.403 -0.147 RESID 4 (R): -1.733 -0.379 ----- 0.642 0.091 0.840 RESID 5 (F): 1.204 0.590 ----- 0.001 0.254 0.933 RESID 6 (C): -1.949 0.257 ----- -4.150 9.086 0.557 RESID 7 (V): 7.930 -0.455 ----- 1.372 -2.000 0.484 RESID 8 (Y): -0.120 0.396 ----- 0.539 -0.899 0.422 RESID 9 (Y): -1.774 0.423 ----- -0.105 1.373 1.683 RESID 10 (D): -0.774 0.184 ----- 0.564 -3.527 0.478 RESID 11 (G): 5.878 ----- ----- -2.277 ----- 0.443 RESID 12 (H): -7.468 -0.025 ----- 1.518 -0.661 0.048 RESID 13 (L): -1.205 0.520 ----- -2.109 -0.987 -0.253 RESID 14 (P): ----- -0.598 ----- 1.332 -0.011 ----- RESID 15 (A): -6.811 -0.117 ----- 0.249 0.577 0.002 RESID 16 (T): -9.613 0.117 ----- -0.379 0.986 -0.475 RESID 17 (R): -0.757 0.516 ----- -0.697 -0.584 0.261 RESID 18 (V): 1.562 0.011 ----- 0.092 0.615 -0.038 RESID 19 (L): 2.757 -0.449 ----- 2.300 -0.713 0.158 RESID 20 (L): -2.485 0.305 ----- -0.704 -0.215 1.073 RESID 21 (M): 2.420 -0.157 ----- 1.377 0.775 -0.508 RESID 22 (Y): 3.270 0.177 ----- -0.374 -0.030 -0.120 RESID 23 (V): 0.871 -0.065 ----- 0.188 2.153 0.592 RESID 24 (R): 2.462 -0.374 ----- 0.581 -0.641 0.165 RESID 25 (I): 4.796 -0.323 ----- 3.637 1.928 0.069 RESID 26 (G): 4.770 ----- ----- -1.004 ----- 1.147 RESID 27 (T): -3.603 0.354 ----- -0.539 1.749 0.294 RESID 28 (T): -6.601 0.833 ----- -2.236 2.144 -0.498 RESID 29 (A): -7.190 -0.085 ----- 0.571 2.967 0.156 RESID 30 (T): 2.042 -0.103 ----- 0.842 -1.147 0.225 RESID 31 (I): -0.816 0.003 ----- -0.775 -0.629 0.631 RESID 32 (T): -1.517 0.512 ----- 0.163 0.236 -0.084 RESID 33 (A): -2.604 -0.159 ----- -0.077 1.602 0.287 RESID 34 (R): -3.408 -0.216 ----- 0.289 -1.018 0.044 RESID 35 (G): -1.684 ----- ----- 0.332 ----- 0.116 RESID 36 (H): 2.507 0.038 ----- -0.913 -0.216 0.821 RESID 37 (E): -4.779 0.459 ----- -0.533 1.099 -0.610 RESID 38 (F): -1.177 0.009 ----- 0.148 0.137 0.339 RESID 39 (E): -1.377 0.476 ----- 0.373 -0.036 -0.461 RESID 40 (V): -1.196 0.532 ----- -0.151 0.189 1.219 RESID 41 (E): -2.984 0.043 ----- -0.753 0.681 -0.586 RESID 42 (A): 4.033 0.065 ----- -0.897 -1.885 -0.300 RESID 43 (K): 3.592 -0.509 ----- 3.332 1.067 0.360 RESID 44 (D): -6.546 -0.262 ----- -0.690 -0.911 -0.293 RESID 45 (Q): -5.907 0.098 ----- -0.389 -0.985 -0.170 RESID 46 (N): -1.267 -0.199 ----- 2.595 0.216 0.422 RESID 47 (C): -9.902 -0.240 ----- -3.503 7.360 0.398 RESID 48 (K): -8.237 -0.406 ----- 1.777 -2.456 -0.424 RESID 49 (V): 6.274 -0.399 ----- 1.401 -1.109 0.450 RESID 50 (I): 6.152 -0.230 ----- 0.186 -0.429 1.064 RESID 51 (L): 0.815 -0.045 ----- -0.233 -3.170 0.637 RESID 52 (T): -0.076 -0.241 ----- 0.950 -0.495 0.147 RESID 53 (N): -3.342 -0.309 ----- 0.780 -0.783 0.186 RESID 54 (G): 0.503 ----- ----- -0.431 ----- -0.457 RESID 55 (K): 2.379 -0.348 ----- 1.022 -3.269 -0.020 RESID 56 (Q): 0.862 -0.526 ----- 1.803 -1.967 -0.168 RESID 57 (A): 4.108 0.091 ----- -0.606 0.584 0.334 RESID 58 (P): ----- -0.102 ----- 0.428 -0.511 ----- RESID 59 (D): 3.691 -0.353 ----- 1.102 -0.306 0.045 RESID 60 (W): -3.167 -0.362 ----- -0.533 0.628 -0.477 RESID 61 (L): 1.669 0.452 ----- 1.680 -1.152 -0.389 RESID 62 (A): 5.250 0.131 ----- -0.623 1.699 1.315 RESID 63 (A): -2.697 0.789 ----- -0.844 1.435 -0.121 RESID 64 (E): -7.199 -0.051 ----- -0.331 1.785 0.413 RESID 65 (P): ----- 1.061 ----- -0.318 0.158 ----- DATA CS_STAT_INFO N RMS: 4.232 ppm Count: 60 Average Difference: 0.702 +/- 4.209 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 68 Average Difference: -0.044 +/- 0.378 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: 64 Average Difference: -0.120 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 2.013 ppm Count: 60 Average Difference: -0.185 +/- 2.021 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 60 Average Difference: -0.211 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.531 -0.145 RESID 2 (P): CA 62.756 62.756 62.170 0.586 RESID 2 (P): CB 32.034 32.034 32.549 -0.515 RESID 3 (A): N 124.343 124.343 123.549 0.794 RESID 3 (A): HA 4.306 4.306 4.499 -0.193 RESID 3 (A): CA 52.756 52.756 51.904 0.852 RESID 3 (A): CB 19.935 19.935 19.483 0.452 RESID 3 (A): H 8.192 8.192 8.314 -0.122 RESID 4 (R): N 119.928 119.928 123.100 -3.172 RESID 4 (R): HA 4.323 4.323 4.867 -0.544 RESID 4 (R): CA 56.231 56.231 55.000 1.231 RESID 4 (R): CB 33.629 33.629 31.210 2.418 RESID 4 (R): H 9.195 9.195 8.354 0.841 RESID 5 (F): N 119.084 119.084 122.584 -3.500 RESID 5 (F): HA 5.321 5.321 4.831 0.490 RESID 5 (F): CA 56.914 56.914 57.236 -0.322 RESID 5 (F): CB 43.554 43.554 43.927 -0.373 RESID 5 (F): H 9.242 9.242 7.995 1.247 RESID 6 (C): N 116.173 116.173 119.536 -3.363 RESID 6 (C): HA 5.281 5.281 4.882 0.399 RESID 6 (C): CA 54.262 54.262 57.915 -3.653 RESID 6 (C): CB 39.730 39.730 28.238 11.492 RESID 6 (C): H 9.204 9.204 8.671 0.533 RESID 7 (V): N 126.228 126.228 123.226 3.002 RESID 7 (V): HA 4.314 4.314 4.126 0.188 RESID 7 (V): CA 60.665 60.665 61.010 -0.345 RESID 7 (V): CB 32.359 32.359 33.632 -1.273 RESID 7 (V): H 9.474 9.474 8.351 1.123 RESID 8 (Y): N 123.478 123.478 127.480 -4.002 RESID 8 (Y): HA 5.120 5.120 4.563 0.557 RESID 8 (Y): CA 57.174 57.174 57.064 0.110 RESID 8 (Y): CB 40.918 40.918 40.893 0.025 RESID 8 (Y): H 8.195 8.195 7.789 0.406 RESID 9 (Y): N 119.745 119.745 122.152 -2.407 RESID 9 (Y): HA 5.209 5.209 4.768 0.441 RESID 9 (Y): CA 56.930 56.930 56.944 -0.014 RESID 9 (Y): CB 44.026 44.026 42.618 1.408 RESID 9 (Y): H 9.410 9.410 7.856 1.554 RESID 10 (D): N 118.515 118.515 118.701 -0.186 RESID 10 (D): HA 5.203 5.203 5.012 0.191 RESID 10 (D): CA 52.879 52.879 52.736 0.143 RESID 10 (D): CB 41.522 41.522 45.170 -3.648 RESID 10 (D): H 8.948 8.948 8.340 0.608 RESID 11 (G): N 114.853 114.853 109.012 5.841 RESID 11 (G): CA 44.213 44.213 46.736 -2.523 RESID 11 (G): H 9.014 9.014 9.015 -0.002 RESID 12 (H): N 114.423 114.423 121.918 -7.495 RESID 12 (H): HA 4.415 4.415 4.440 -0.025 RESID 12 (H): CA 56.572 56.572 55.053 1.519 RESID 12 (H): CB 32.017 32.017 32.681 -0.664 RESID 12 (H): H 8.133 8.133 8.085 0.048 RESID 13 (L): N 123.763 123.763 124.926 -1.163 RESID 13 (L): HA 4.777 4.777 4.260 0.517 RESID 13 (L): CA 52.049 52.049 54.101 -2.052 RESID 13 (L): CB 41.569 41.569 42.537 -0.968 RESID 13 (L): H 8.385 8.385 8.640 -0.255 RESID 14 (P): HA 3.707 3.707 4.320 -0.613 RESID 14 (P): CA 65.579 65.579 64.127 1.452 RESID 14 (P): CB 31.895 31.895 31.892 0.003 RESID 15 (A): N 115.114 115.114 120.954 -5.840 RESID 15 (A): HA 4.149 4.149 4.231 -0.082 RESID 15 (A): CA 54.628 54.628 53.939 0.689 RESID 15 (A): CB 19.577 19.577 19.196 0.381 RESID 15 (A): H 8.162 8.162 8.045 0.117 RESID 16 (T): N 102.057 102.057 111.812 -9.755 RESID 16 (T): HA 4.553 4.553 4.328 0.225 RESID 16 (T): CA 60.331 60.331 61.162 -0.831 RESID 16 (T): CB 70.574 70.574 69.344 1.230 RESID 16 (T): H 7.153 7.153 7.611 -0.458 RESID 17 (R): N 122.509 122.509 121.589 0.920 RESID 17 (R): HA 4.716 4.716 4.224 0.492 RESID 17 (R): CA 56.296 56.296 57.290 -0.994 RESID 17 (R): CB 30.021 30.021 30.581 -0.560 RESID 17 (R): H 7.901 7.901 7.587 0.314 RESID 18 (V): N 122.027 122.027 120.482 1.545 RESID 18 (V): HA 4.293 4.293 4.299 -0.006 RESID 18 (V): CA 61.462 61.462 61.719 -0.257 RESID 18 (V): CB 35.247 35.247 34.902 0.345 RESID 18 (V): H 8.568 8.568 8.623 -0.055 RESID 19 (L): N 130.327 130.327 126.511 3.816 RESID 19 (L): HA 3.718 3.718 4.348 -0.630 RESID 19 (L): CA 57.467 57.467 55.185 2.282 RESID 19 (L): CB 41.862 41.862 42.739 -0.877 RESID 19 (L): H 8.670 8.670 8.507 0.163 RESID 20 (L): N 126.389 126.389 127.976 -1.587 RESID 20 (L): HA 4.588 4.588 4.317 0.271 RESID 20 (L): CA 55.873 55.873 56.469 -0.596 RESID 20 (L): CB 42.513 42.513 42.784 -0.271 RESID 20 (L): H 9.236 9.236 8.382 0.854 RESID 21 (M): N 114.450 114.450 112.215 2.235 RESID 21 (M): HA 4.423 4.423 4.583 -0.160 RESID 21 (M): CA 56.214 56.214 54.886 1.328 RESID 21 (M): CB 36.964 36.964 36.137 0.827 RESID 21 (M): H 7.022 7.022 7.588 -0.566 RESID 22 (Y): N 123.123 123.123 120.578 2.545 RESID 22 (Y): HA 4.777 4.777 4.683 0.094 RESID 22 (Y): CA 57.988 57.988 57.713 0.275 RESID 22 (Y): CB 39.356 39.356 38.961 0.395 RESID 22 (Y): H 8.515 8.515 8.566 -0.051 RESID 23 (V): N 123.811 123.811 125.098 -1.287 RESID 23 (V): HA 4.371 4.371 4.355 0.016 RESID 23 (V): CA 61.503 61.503 61.088 0.415 RESID 23 (V): CB 35.418 35.418 31.603 3.815 RESID 23 (V): H 9.417 9.417 9.030 0.387 RESID 24 (R): N 129.194 129.194 127.894 1.300 RESID 24 (R): HA 3.885 3.885 4.772 -0.887 RESID 24 (R): CA 56.784 56.784 56.360 0.424 RESID 24 (R): CB 30.178 30.178 30.872 -0.694 RESID 24 (R): H 8.892 8.892 8.680 0.212 RESID 25 (I): N 128.158 128.158 123.585 4.573 RESID 25 (I): HA 3.655 3.655 4.050 -0.395 RESID 25 (I): CA 64.879 64.879 61.303 3.576 RESID 25 (I): CB 37.154 37.154 35.278 1.876 RESID 25 (I): H 8.312 8.312 8.543 -0.231 RESID 26 (G): N 115.464 115.464 110.731 4.733 RESID 26 (G): CA 44.352 44.352 45.457 -1.105 RESID 26 (G): H 9.389 9.389 8.342 1.047 RESID 27 (T): N 111.341 111.341 115.365 -4.024 RESID 27 (T): HA 4.926 4.926 4.639 0.287 RESID 27 (T): CA 60.299 60.299 61.115 -0.816 RESID 27 (T): CB 72.194 72.194 70.442 1.752 RESID 27 (T): H 7.877 7.877 7.683 0.194 RESID 28 (T): N 108.952 108.952 115.148 -6.196 RESID 28 (T): HA 5.353 5.353 4.519 0.834 RESID 28 (T): CA 59.143 59.143 61.306 -2.163 RESID 28 (T): CB 71.706 71.706 69.511 2.195 RESID 28 (T): H 7.732 7.732 8.216 -0.484 RESID 29 (A): N 122.383 122.383 129.486 -7.103 RESID 29 (A): HA 4.621 4.621 4.686 -0.065 RESID 29 (A): CA 51.796 51.796 51.090 0.706 RESID 29 (A): CB 24.556 24.556 21.641 2.915 RESID 29 (A): H 8.634 8.634 8.457 0.177 RESID 30 (T): N 115.881 115.881 113.663 2.218 RESID 30 (T): HA 4.885 4.885 4.717 0.168 RESID 30 (T): CA 62.300 62.300 61.351 0.949 RESID 30 (T): CB 69.265 69.265 70.271 -1.006 RESID 30 (T): H 8.317 8.317 8.104 0.213 RESID 31 (I): N 126.005 126.005 125.111 0.894 RESID 31 (I): HA 4.388 4.388 4.399 -0.011 RESID 31 (I): CA 59.562 59.562 60.279 -0.717 RESID 31 (I): CB 40.634 40.634 40.670 -0.036 RESID 31 (I): H 9.166 9.166 8.788 0.378 RESID 32 (T): N 120.162 120.162 124.859 -4.697 RESID 32 (T): HA 5.300 5.300 4.883 0.417 RESID 32 (T): CA 60.885 60.885 62.136 -1.252 RESID 32 (T): CB 69.867 69.867 69.148 0.719 RESID 32 (T): H 8.441 8.441 8.760 -0.319 RESID 33 (A): N 127.525 127.525 128.720 -1.195 RESID 33 (A): HA 4.644 4.644 4.761 -0.117 RESID 33 (A): CA 51.975 51.975 52.131 -0.156 RESID 33 (A): CB 22.897 22.897 21.933 0.964 RESID 33 (A): H 9.130 9.130 9.169 -0.039 RESID 34 (R): N 118.330 118.330 121.904 -3.574 RESID 34 (R): HA 3.814 3.814 4.024 -0.210 RESID 34 (R): CA 57.028 57.028 56.280 0.748 RESID 34 (R): CB 27.337 27.337 28.850 -1.513 RESID 34 (R): H 9.232 9.232 9.285 -0.053 RESID 35 (G): N 104.002 104.002 102.467 1.535 RESID 35 (G): CA 45.368 45.368 45.855 -0.487 RESID 35 (G): H 8.642 8.642 8.814 -0.172 RESID 36 (H): N 119.875 119.875 118.919 0.956 RESID 36 (H): HA 4.703 4.703 4.663 0.040 RESID 36 (H): CA 54.376 54.376 54.889 -0.513 RESID 36 (H): CB 32.880 32.880 33.083 -0.203 RESID 36 (H): H 8.188 8.188 7.762 0.426 RESID 37 (E): N 119.578 119.578 123.372 -3.794 RESID 37 (E): HA 5.018 5.018 4.816 0.202 RESID 37 (E): CA 55.092 55.092 54.898 0.194 RESID 37 (E): CB 31.863 31.863 30.554 1.309 RESID 37 (E): H 7.991 7.991 8.394 -0.403 RESID 38 (F): N 121.593 121.593 124.212 -2.619 RESID 38 (F): HA 4.755 4.755 4.741 0.014 RESID 38 (F): CA 56.442 56.442 56.418 0.024 RESID 38 (F): CB 41.569 41.569 40.931 0.638 RESID 38 (F): H 9.149 9.149 9.088 0.061 RESID 39 (E): N 125.332 125.332 126.566 -1.234 RESID 39 (E): HA 5.186 5.186 4.746 0.440 RESID 39 (E): CA 55.531 55.531 55.027 0.504 RESID 39 (E): CB 30.309 30.309 30.429 -0.120 RESID 39 (E): H 8.539 8.539 9.024 -0.485 RESID 40 (V): N 120.623 120.623 120.265 0.358 RESID 40 (V): HA 5.396 5.396 4.785 0.611 RESID 40 (V): CA 58.517 58.517 59.385 -0.868 RESID 40 (V): CB 34.287 34.287 34.027 0.260 RESID 40 (V): H 8.773 8.773 7.724 1.049 RESID 41 (E): N 118.742 118.742 120.661 -1.919 RESID 41 (E): HA 4.553 4.553 4.562 -0.009 RESID 41 (E): CA 54.359 54.359 55.160 -0.801 RESID 41 (E): CB 32.408 32.408 32.151 0.257 RESID 41 (E): H 7.973 7.973 8.527 -0.554 RESID 42 (A): N 132.540 132.540 128.723 3.817 RESID 42 (A): HA 4.662 4.662 4.543 0.119 RESID 42 (A): CA 50.446 50.446 51.739 -1.294 RESID 42 (A): CB 18.015 18.015 19.641 -1.626 RESID 42 (A): H 8.181 8.181 8.521 -0.340 RESID 43 (K): N 125.936 125.936 122.843 3.093 RESID 43 (K): HA 3.955 3.955 4.438 -0.483 RESID 43 (K): CA 59.648 59.648 56.407 3.241 RESID 43 (K): CB 34.670 34.670 33.592 1.078 RESID 43 (K): H 9.029 9.029 8.703 0.326 RESID 44 (D): N 110.443 110.443 114.347 -3.904 RESID 44 (D): HA 4.338 4.338 4.662 -0.324 RESID 44 (D): CA 53.074 53.074 53.910 -0.836 RESID 44 (D): CB 41.337 41.337 42.812 -1.475 RESID 44 (D): H 7.463 7.463 7.698 -0.235 RESID 45 (Q): N 112.575 112.575 117.875 -5.300 RESID 45 (Q): HA 4.064 4.064 3.949 0.115 RESID 45 (Q): CA 57.663 57.663 57.832 -0.169 RESID 45 (Q): CB 28.047 28.047 28.993 -0.946 RESID 45 (Q): H 8.370 8.370 8.302 0.068 RESID 46 (N): N 117.659 117.659 118.690 -1.031 RESID 46 (N): HA 4.536 4.536 4.702 -0.166 RESID 46 (N): CA 55.271 55.271 52.746 2.525 RESID 46 (N): CB 38.046 38.046 37.822 0.224 RESID 46 (N): H 8.704 8.704 8.269 0.435 RESID 47 (C): N 112.520 112.520 122.723 -10.203 RESID 47 (C): HA 4.397 4.397 4.676 -0.279 RESID 47 (C): CA 55.075 55.075 58.050 -2.975 RESID 47 (C): CB 36.199 36.199 28.153 8.046 RESID 47 (C): H 8.486 8.486 8.171 0.315 RESID 48 (K): N 116.117 116.117 122.711 -6.594 RESID 48 (K): HA 4.130 4.130 4.580 -0.450 RESID 48 (K): CA 56.865 56.865 54.681 2.184 RESID 48 (K): CB 32.180 32.180 34.843 -2.663 RESID 48 (K): H 7.970 7.970 8.246 -0.276 RESID 49 (V): N 126.872 126.872 119.341 7.531 RESID 49 (V): HA 3.632 3.632 4.096 -0.465 RESID 49 (V): CA 64.782 64.782 63.564 1.218 RESID 49 (V): CB 30.317 30.317 31.505 -1.188 RESID 49 (V): H 8.951 8.951 8.453 0.498 RESID 50 (I): N 132.487 132.487 126.377 6.110 RESID 50 (I): HA 4.135 4.135 4.368 -0.233 RESID 50 (I): CA 60.535 60.535 60.129 0.406 RESID 50 (I): CB 41.659 41.659 42.111 -0.452 RESID 50 (I): H 8.666 8.666 7.606 1.060 RESID 51 (L): N 125.179 125.179 123.627 1.552 RESID 51 (L): HA 5.250 5.250 5.306 -0.056 RESID 51 (L): CA 53.245 53.245 53.457 -0.212 RESID 51 (L): CB 41.146 41.146 44.230 -3.084 RESID 51 (L): H 8.789 8.789 8.230 0.558 RESID 52 (T): N 115.511 115.511 115.067 0.444 RESID 52 (T): HA 4.079 4.079 4.368 -0.289 RESID 52 (T): CA 63.822 63.822 62.961 0.861 RESID 52 (T): CB 68.335 68.335 69.018 -0.683 RESID 52 (T): H 8.528 8.528 8.644 -0.116 RESID 53 (N): N 116.941 116.941 118.575 -1.634 RESID 53 (N): HA 4.514 4.514 4.788 -0.274 RESID 53 (N): CA 52.740 52.740 52.167 0.573 RESID 53 (N): CB 37.314 37.314 36.982 0.332 RESID 53 (N): H 8.149 8.149 8.000 0.149 RESID 54 (G): N 106.580 106.580 106.654 -0.074 RESID 54 (G): CA 45.735 45.735 45.716 0.019 RESID 54 (G): H 7.949 7.949 8.372 -0.423 RESID 55 (K): N 120.679 120.679 118.369 2.310 RESID 55 (K): HA 4.251 4.251 4.609 -0.358 RESID 55 (K): CA 55.848 55.848 54.714 1.134 RESID 55 (K): CB 32.595 32.595 36.134 -3.539 RESID 55 (K): H 7.806 7.806 7.862 -0.056 RESID 56 (Q): N 119.471 119.471 119.063 0.408 RESID 56 (Q): HA 4.114 4.114 4.658 -0.544 RESID 56 (Q): CA 55.865 55.865 54.120 1.745 RESID 56 (Q): CB 29.228 29.228 31.217 -1.989 RESID 56 (Q): H 8.241 8.241 8.471 -0.230 RESID 57 (A): N 129.241 129.241 125.445 3.796 RESID 57 (A): HA 4.136 4.136 4.123 0.013 RESID 57 (A): CA 50.210 50.210 50.843 -0.633 RESID 57 (A): CB 18.056 18.056 17.478 0.578 RESID 57 (A): H 8.667 8.667 8.374 0.293 RESID 58 (P): HA 4.181 4.181 4.376 -0.195 RESID 58 (P): CA 62.162 62.162 61.878 0.284 RESID 58 (P): CB 31.226 31.226 32.011 -0.785 RESID 59 (D): N 120.839 120.839 117.588 3.251 RESID 59 (D): HA 4.151 4.151 4.476 -0.325 RESID 59 (D): CA 56.483 56.483 55.612 0.871 RESID 59 (D): CB 40.568 40.568 40.815 -0.247 RESID 59 (D): H 8.576 8.576 8.610 -0.034 RESID 60 (W): N 114.095 114.095 117.488 -3.393 RESID 60 (W): HA 4.460 4.460 4.729 -0.269 RESID 60 (W): CA 54.579 54.579 55.579 -1.000 RESID 60 (W): CB 29.366 29.366 28.921 0.445 RESID 60 (W): H 6.701 6.701 7.499 -0.798 RESID 61 (L): N 123.142 123.142 122.417 0.725 RESID 61 (L): HA 4.743 4.743 4.052 0.691 RESID 61 (L): CA 54.839 54.839 53.365 1.474 RESID 61 (L): CB 42.083 42.083 42.077 0.006 RESID 61 (L): H 6.541 6.541 6.889 -0.348 RESID 62 (A): N 131.106 131.106 126.404 4.702 RESID 62 (A): HA 4.644 4.644 4.497 0.146 RESID 62 (A): CA 50.478 50.478 51.116 -0.638 RESID 62 (A): CB 23.434 23.434 21.932 1.502 RESID 62 (A): H 8.993 8.993 7.811 1.182 RESID 63 (A): N 118.796 118.796 121.924 -3.128 RESID 63 (A): HA 5.633 5.633 4.988 0.645 RESID 63 (A): CA 51.143 51.143 51.903 -0.760 RESID 63 (A): CB 22.490 22.490 21.426 1.064 RESID 63 (A): H 8.139 8.139 8.220 -0.081 RESID 64 (E): N 116.715 116.715 123.069 -6.354 RESID 64 (E): HA 4.902 4.902 4.941 -0.039 RESID 64 (E): CA 53.009 53.009 52.902 0.107 RESID 64 (E): CB 32.619 32.619 31.923 0.696 RESID 64 (E): H 8.563 8.563 8.156 0.407 RESID 65 (P): HA 5.486 5.486 4.586 0.900 RESID 65 (P): CA 62.878 62.878 63.200 -0.322 RESID 65 (P): CB 32.606 32.606 32.960 -0.354 N HA C CA CB H RESID 3 (A): 0.794 -0.193 ----- 0.852 0.452 -0.122 RESID 4 (R): -3.172 -0.544 ----- 1.231 2.418 0.841 RESID 5 (F): -3.500 0.490 ----- -0.322 -0.373 1.247 RESID 6 (C): -3.363 0.399 ----- -3.653 11.492 0.533 RESID 7 (V): 3.002 0.188 ----- -0.345 -1.273 1.123 RESID 8 (Y): -4.002 0.557 ----- 0.110 0.025 0.406 RESID 9 (Y): -2.407 0.441 ----- -0.014 1.408 1.554 RESID 10 (D): -0.186 0.191 ----- 0.143 -3.648 0.608 RESID 11 (G): 5.841 ----- ----- -2.523 ----- -0.002 RESID 12 (H): -7.495 -0.025 ----- 1.519 -0.664 0.048 RESID 13 (L): -1.163 0.517 ----- -2.052 -0.968 -0.255 RESID 14 (P): ----- -0.613 ----- 1.452 0.003 ----- RESID 15 (A): -5.840 -0.082 ----- 0.689 0.381 0.117 RESID 16 (T): -9.755 0.225 ----- -0.831 1.230 -0.458 RESID 17 (R): 0.920 0.492 ----- -0.994 -0.560 0.314 RESID 18 (V): 1.545 -0.006 ----- -0.257 0.345 -0.055 RESID 19 (L): 3.816 -0.630 ----- 2.282 -0.877 0.163 RESID 20 (L): -1.587 0.271 ----- -0.596 -0.271 0.854 RESID 21 (M): 2.235 -0.160 ----- 1.328 0.827 -0.566 RESID 22 (Y): 2.545 0.094 ----- 0.275 0.395 -0.051 RESID 23 (V): -1.287 0.016 ----- 0.415 3.815 0.387 RESID 24 (R): 1.300 -0.887 ----- 0.424 -0.694 0.212 RESID 25 (I): 4.573 -0.395 ----- 3.576 1.876 -0.231 RESID 26 (G): 4.733 ----- ----- -1.105 ----- 1.047 RESID 27 (T): -4.024 0.287 ----- -0.816 1.752 0.194 RESID 28 (T): -6.196 0.834 ----- -2.163 2.195 -0.484 RESID 29 (A): -7.103 -0.065 ----- 0.706 2.915 0.177 RESID 30 (T): 2.218 0.168 ----- 0.949 -1.006 0.213 RESID 31 (I): 0.894 -0.011 ----- -0.717 -0.036 0.378 RESID 32 (T): -4.697 0.417 ----- -1.252 0.719 -0.319 RESID 33 (A): -1.195 -0.117 ----- -0.156 0.964 -0.039 RESID 34 (R): -3.574 -0.210 ----- 0.748 -1.513 -0.053 RESID 35 (G): 1.535 ----- ----- -0.487 ----- -0.172 RESID 36 (H): 0.956 0.040 ----- -0.513 -0.203 0.426 RESID 37 (E): -3.794 0.202 ----- 0.194 1.309 -0.403 RESID 38 (F): -2.619 0.014 ----- 0.024 0.638 0.061 RESID 39 (E): -1.234 0.440 ----- 0.504 -0.120 -0.485 RESID 40 (V): 0.358 0.611 ----- -0.868 0.260 1.049 RESID 41 (E): -1.919 -0.009 ----- -0.801 0.257 -0.554 RESID 42 (A): 3.817 0.119 ----- -1.294 -1.626 -0.340 RESID 43 (K): 3.093 -0.483 ----- 3.241 1.078 0.326 RESID 44 (D): -3.904 -0.324 ----- -0.836 -1.475 -0.235 RESID 45 (Q): -5.300 0.115 ----- -0.169 -0.946 0.068 RESID 46 (N): -1.031 -0.166 ----- 2.525 0.224 0.435 RESID 47 (C): -10.203 -0.279 ----- -2.975 8.046 0.315 RESID 48 (K): -6.594 -0.450 ----- 2.184 -2.663 -0.276 RESID 49 (V): 7.531 -0.465 ----- 1.218 -1.188 0.498 RESID 50 (I): 6.110 -0.233 ----- 0.406 -0.452 1.060 RESID 51 (L): 1.552 -0.056 ----- -0.212 -3.084 0.558 RESID 52 (T): 0.444 -0.289 ----- 0.861 -0.683 -0.116 RESID 53 (N): -1.634 -0.274 ----- 0.573 0.332 0.149 RESID 54 (G): -0.074 ----- ----- 0.019 ----- -0.423 RESID 55 (K): 2.310 -0.358 ----- 1.134 -3.539 -0.056 RESID 56 (Q): 0.408 -0.544 ----- 1.745 -1.989 -0.230 RESID 57 (A): 3.796 0.013 ----- -0.633 0.578 0.293 RESID 58 (P): ----- -0.195 ----- 0.284 -0.785 ----- RESID 59 (D): 3.251 -0.325 ----- 0.871 -0.247 -0.034 RESID 60 (W): -3.393 -0.269 ----- -1.000 0.445 -0.798 RESID 61 (L): 0.725 0.691 ----- 1.474 0.006 -0.348 RESID 62 (A): 4.702 0.146 ----- -0.638 1.502 1.182 RESID 63 (A): -3.128 0.645 ----- -0.760 1.064 -0.081 RESID 64 (E): -6.354 -0.039 ----- 0.107 0.696 0.407 RESID 65 (P): ----- 0.900 ----- -0.322 -0.354 ----- DATA CS_STAT_INFO N RMS: 4.024 ppm Count: 60 Average Difference: 0.779 +/- 3.981 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 68 Average Difference: -0.034 +/- 0.392 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: 1.324 ppm Count: 64 Average Difference: -0.084 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 2.290 ppm Count: 60 Average Difference: -0.298 +/- 2.290 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 60 Average Difference: -0.168 +/- 0.513 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.544 -0.158 RESID 2 (P): CA 62.756 62.756 62.157 0.599 RESID 2 (P): CB 32.034 32.034 32.220 -0.186 RESID 3 (A): N 124.343 124.343 121.558 2.785 RESID 3 (A): HA 4.306 4.306 4.305 0.001 RESID 3 (A): CA 52.756 52.756 52.410 0.346 RESID 3 (A): CB 19.935 19.935 19.568 0.367 RESID 3 (A): H 8.192 8.192 8.302 -0.110 RESID 4 (R): N 119.928 119.928 120.765 -0.837 RESID 4 (R): HA 4.323 4.323 4.762 -0.439 RESID 4 (R): CA 56.231 56.231 55.424 0.807 RESID 4 (R): CB 33.629 33.629 33.974 -0.345 RESID 4 (R): H 9.195 9.195 8.591 0.604 RESID 5 (F): N 119.084 119.084 118.120 0.964 RESID 5 (F): HA 5.321 5.321 4.840 0.481 RESID 5 (F): CA 56.914 56.914 56.621 0.293 RESID 5 (F): CB 43.554 43.554 42.727 0.827 RESID 5 (F): H 9.242 9.242 8.549 0.693 RESID 6 (C): N 116.173 116.173 117.279 -1.106 RESID 6 (C): HA 5.281 5.281 4.968 0.313 RESID 6 (C): CA 54.262 54.262 58.324 -4.061 RESID 6 (C): CB 39.730 39.730 30.877 8.853 RESID 6 (C): H 9.204 9.204 8.444 0.760 RESID 7 (V): N 126.228 126.228 116.866 9.362 RESID 7 (V): HA 4.314 4.314 4.580 -0.266 RESID 7 (V): CA 60.665 60.665 60.069 0.596 RESID 7 (V): CB 32.359 32.359 34.542 -2.183 RESID 7 (V): H 9.474 9.474 8.834 0.640 RESID 8 (Y): N 123.478 123.478 123.361 0.117 RESID 8 (Y): HA 5.120 5.120 4.765 0.355 RESID 8 (Y): CA 57.174 57.174 56.289 0.885 RESID 8 (Y): CB 40.918 40.918 41.879 -0.961 RESID 8 (Y): H 8.195 8.195 7.696 0.499 RESID 9 (Y): N 119.745 119.745 122.275 -2.530 RESID 9 (Y): HA 5.209 5.209 4.749 0.460 RESID 9 (Y): CA 56.930 56.930 56.831 0.099 RESID 9 (Y): CB 44.026 44.026 42.120 1.906 RESID 9 (Y): H 9.410 9.410 7.708 1.702 RESID 10 (D): N 118.515 118.515 118.681 -0.166 RESID 10 (D): HA 5.203 5.203 4.997 0.206 RESID 10 (D): CA 52.879 52.879 52.811 0.068 RESID 10 (D): CB 41.522 41.522 45.024 -3.502 RESID 10 (D): H 8.948 8.948 8.403 0.545 RESID 11 (G): N 114.853 114.853 108.738 6.115 RESID 11 (G): CA 44.213 44.213 46.661 -2.448 RESID 11 (G): H 9.014 9.014 8.670 0.344 RESID 12 (H): N 114.423 114.423 121.972 -7.549 RESID 12 (H): HA 4.415 4.415 4.437 -0.022 RESID 12 (H): CA 56.572 56.572 55.069 1.503 RESID 12 (H): CB 32.017 32.017 32.677 -0.660 RESID 12 (H): H 8.133 8.133 8.066 0.067 RESID 13 (L): N 123.763 123.763 124.941 -1.178 RESID 13 (L): HA 4.777 4.777 4.260 0.517 RESID 13 (L): CA 52.049 52.049 54.120 -2.071 RESID 13 (L): CB 41.569 41.569 42.536 -0.967 RESID 13 (L): H 8.385 8.385 8.636 -0.251 RESID 14 (P): HA 3.707 3.707 4.313 -0.606 RESID 14 (P): CA 65.579 65.579 64.223 1.356 RESID 14 (P): CB 31.895 31.895 31.958 -0.063 RESID 15 (A): N 115.114 115.114 122.101 -6.987 RESID 15 (A): HA 4.149 4.149 4.274 -0.125 RESID 15 (A): CA 54.628 54.628 54.274 0.354 RESID 15 (A): CB 19.577 19.577 18.974 0.603 RESID 15 (A): H 8.162 8.162 8.087 0.075 RESID 16 (T): N 102.057 102.057 112.154 -10.097 RESID 16 (T): HA 4.553 4.553 4.432 0.121 RESID 16 (T): CA 60.331 60.331 60.821 -0.490 RESID 16 (T): CB 70.574 70.574 69.588 0.986 RESID 16 (T): H 7.153 7.153 7.639 -0.486 RESID 17 (R): N 122.509 122.509 122.944 -0.435 RESID 17 (R): HA 4.716 4.716 4.203 0.513 RESID 17 (R): CA 56.296 56.296 57.014 -0.718 RESID 17 (R): CB 30.021 30.021 30.707 -0.686 RESID 17 (R): H 7.901 7.901 7.658 0.243 RESID 18 (V): N 122.027 122.027 120.697 1.330 RESID 18 (V): HA 4.293 4.293 4.253 0.040 RESID 18 (V): CA 61.462 61.462 61.428 0.034 RESID 18 (V): CB 35.247 35.247 33.866 1.381 RESID 18 (V): H 8.568 8.568 8.610 -0.042 RESID 19 (L): N 130.327 130.327 127.098 3.229 RESID 19 (L): HA 3.718 3.718 4.384 -0.666 RESID 19 (L): CA 57.467 57.467 55.398 2.069 RESID 19 (L): CB 41.862 41.862 42.730 -0.868 RESID 19 (L): H 8.670 8.670 8.544 0.126 RESID 20 (L): N 126.389 126.389 128.244 -1.855 RESID 20 (L): HA 4.588 4.588 4.313 0.275 RESID 20 (L): CA 55.873 55.873 56.265 -0.392 RESID 20 (L): CB 42.513 42.513 42.689 -0.176 RESID 20 (L): H 9.236 9.236 8.247 0.989 RESID 21 (M): N 114.450 114.450 111.944 2.506 RESID 21 (M): HA 4.423 4.423 4.519 -0.096 RESID 21 (M): CA 56.214 56.214 54.839 1.375 RESID 21 (M): CB 36.964 36.964 36.055 0.909 RESID 21 (M): H 7.022 7.022 7.494 -0.472 RESID 22 (Y): N 123.123 123.123 119.611 3.512 RESID 22 (Y): HA 4.777 4.777 4.554 0.223 RESID 22 (Y): CA 57.988 57.988 58.282 -0.294 RESID 22 (Y): CB 39.356 39.356 39.489 -0.133 RESID 22 (Y): H 8.515 8.515 8.488 0.027 RESID 23 (V): N 123.811 123.811 122.213 1.598 RESID 23 (V): HA 4.371 4.371 4.427 -0.056 RESID 23 (V): CA 61.503 61.503 61.299 0.204 RESID 23 (V): CB 35.418 35.418 33.761 1.657 RESID 23 (V): H 9.417 9.417 8.936 0.481 RESID 24 (R): N 129.194 129.194 127.583 1.611 RESID 24 (R): HA 3.885 3.885 4.060 -0.175 RESID 24 (R): CA 56.784 56.784 56.068 0.716 RESID 24 (R): CB 30.178 30.178 31.213 -1.035 RESID 24 (R): H 8.892 8.892 8.702 0.190 RESID 25 (I): N 128.158 128.158 126.261 1.897 RESID 25 (I): HA 3.655 3.655 4.119 -0.464 RESID 25 (I): CA 64.879 64.879 60.233 4.646 RESID 25 (I): CB 37.154 37.154 34.325 2.829 RESID 25 (I): H 8.312 8.312 8.225 0.087 RESID 26 (G): N 115.464 115.464 111.489 3.975 RESID 26 (G): CA 44.352 44.352 45.744 -1.392 RESID 26 (G): H 9.389 9.389 8.288 1.101 RESID 27 (T): N 111.341 111.341 115.230 -3.889 RESID 27 (T): HA 4.926 4.926 4.625 0.301 RESID 27 (T): CA 60.299 60.299 61.287 -0.988 RESID 27 (T): CB 72.194 72.194 70.637 1.557 RESID 27 (T): H 7.877 7.877 7.632 0.245 RESID 28 (T): N 108.952 108.952 115.514 -6.562 RESID 28 (T): HA 5.353 5.353 4.523 0.830 RESID 28 (T): CA 59.143 59.143 61.452 -2.309 RESID 28 (T): CB 71.706 71.706 69.502 2.204 RESID 28 (T): H 7.732 7.732 8.240 -0.508 RESID 29 (A): N 122.383 122.383 128.811 -6.428 RESID 29 (A): HA 4.621 4.621 4.670 -0.049 RESID 29 (A): CA 51.796 51.796 51.195 0.601 RESID 29 (A): CB 24.556 24.556 21.291 3.265 RESID 29 (A): H 8.634 8.634 8.438 0.196 RESID 30 (T): N 115.881 115.881 114.018 1.863 RESID 30 (T): HA 4.885 4.885 4.852 0.033 RESID 30 (T): CA 62.300 62.300 61.398 0.902 RESID 30 (T): CB 69.265 69.265 70.521 -1.256 RESID 30 (T): H 8.317 8.317 8.127 0.190 RESID 31 (I): N 126.005 126.005 123.735 2.270 RESID 31 (I): HA 4.388 4.388 4.399 -0.011 RESID 31 (I): CA 59.562 59.562 60.247 -0.685 RESID 31 (I): CB 40.634 40.634 41.324 -0.690 RESID 31 (I): H 9.166 9.166 8.964 0.202 RESID 32 (T): N 120.162 120.162 122.937 -2.775 RESID 32 (T): HA 5.300 5.300 5.263 0.037 RESID 32 (T): CA 60.885 60.885 61.016 -0.131 RESID 32 (T): CB 69.867 69.867 68.822 1.045 RESID 32 (T): H 8.441 8.441 8.627 -0.186 RESID 33 (A): N 127.525 127.525 127.122 0.403 RESID 33 (A): HA 4.644 4.644 4.825 -0.181 RESID 33 (A): CA 51.975 51.975 51.374 0.601 RESID 33 (A): CB 22.897 22.897 22.064 0.833 RESID 33 (A): H 9.130 9.130 9.108 0.022 RESID 34 (R): N 118.330 118.330 121.539 -3.209 RESID 34 (R): HA 3.814 3.814 4.057 -0.243 RESID 34 (R): CA 57.028 57.028 56.999 0.029 RESID 34 (R): CB 27.337 27.337 28.383 -1.046 RESID 34 (R): H 9.232 9.232 9.239 -0.007 RESID 35 (G): N 104.002 104.002 104.053 -0.051 RESID 35 (G): CA 45.368 45.368 45.487 -0.119 RESID 35 (G): H 8.642 8.642 8.653 -0.011 RESID 36 (H): N 119.875 119.875 118.294 1.581 RESID 36 (H): HA 4.703 4.703 4.665 0.038 RESID 36 (H): CA 54.376 54.376 54.919 -0.543 RESID 36 (H): CB 32.880 32.880 33.077 -0.197 RESID 36 (H): H 8.188 8.188 8.192 -0.004 RESID 37 (E): N 119.578 119.578 121.509 -1.931 RESID 37 (E): HA 5.018 5.018 4.955 0.063 RESID 37 (E): CA 55.092 55.092 55.083 0.009 RESID 37 (E): CB 31.863 31.863 31.439 0.424 RESID 37 (E): H 7.991 7.991 8.032 -0.041 RESID 38 (F): N 121.593 121.593 123.562 -1.969 RESID 38 (F): HA 4.755 4.755 4.814 -0.059 RESID 38 (F): CA 56.442 56.442 56.618 -0.176 RESID 38 (F): CB 41.569 41.569 41.511 0.058 RESID 38 (F): H 9.149 9.149 9.230 -0.081 RESID 39 (E): N 125.332 125.332 126.361 -1.029 RESID 39 (E): HA 5.186 5.186 4.799 0.387 RESID 39 (E): CA 55.531 55.531 55.305 0.226 RESID 39 (E): CB 30.309 30.309 30.618 -0.309 RESID 39 (E): H 8.539 8.539 8.993 -0.454 RESID 40 (V): N 120.623 120.623 121.093 -0.470 RESID 40 (V): HA 5.396 5.396 4.809 0.587 RESID 40 (V): CA 58.517 58.517 59.287 -0.770 RESID 40 (V): CB 34.287 34.287 33.895 0.392 RESID 40 (V): H 8.773 8.773 7.481 1.292 RESID 41 (E): N 118.742 118.742 122.215 -3.473 RESID 41 (E): HA 4.553 4.553 4.454 0.099 RESID 41 (E): CA 54.359 54.359 55.059 -0.700 RESID 41 (E): CB 32.408 32.408 31.399 1.009 RESID 41 (E): H 7.973 7.973 8.535 -0.562 RESID 42 (A): N 132.540 132.540 128.893 3.647 RESID 42 (A): HA 4.662 4.662 4.494 0.168 RESID 42 (A): CA 50.446 50.446 51.852 -1.405 RESID 42 (A): CB 18.015 18.015 19.594 -1.579 RESID 42 (A): H 8.181 8.181 8.600 -0.419 RESID 43 (K): N 125.936 125.936 121.911 4.025 RESID 43 (K): HA 3.955 3.955 4.456 -0.501 RESID 43 (K): CA 59.648 59.648 56.443 3.205 RESID 43 (K): CB 34.670 34.670 33.666 1.004 RESID 43 (K): H 9.029 9.029 8.714 0.315 RESID 44 (D): N 110.443 110.443 116.943 -6.500 RESID 44 (D): HA 4.338 4.338 4.680 -0.342 RESID 44 (D): CA 53.074 53.074 53.716 -0.642 RESID 44 (D): CB 41.337 41.337 42.598 -1.261 RESID 44 (D): H 7.463 7.463 7.859 -0.396 RESID 45 (Q): N 112.575 112.575 117.904 -5.329 RESID 45 (Q): HA 4.064 4.064 4.049 0.015 RESID 45 (Q): CA 57.663 57.663 57.887 -0.224 RESID 45 (Q): CB 28.047 28.047 28.982 -0.935 RESID 45 (Q): H 8.370 8.370 8.530 -0.160 RESID 46 (N): N 117.659 117.659 118.255 -0.596 RESID 46 (N): HA 4.536 4.536 4.781 -0.245 RESID 46 (N): CA 55.271 55.271 53.027 2.244 RESID 46 (N): CB 38.046 38.046 37.457 0.589 RESID 46 (N): H 8.704 8.704 8.386 0.318 RESID 47 (C): N 112.520 112.520 121.167 -8.647 RESID 47 (C): HA 4.397 4.397 4.618 -0.221 RESID 47 (C): CA 55.075 55.075 58.439 -3.364 RESID 47 (C): CB 36.199 36.199 28.985 7.214 RESID 47 (C): H 8.486 8.486 8.019 0.467 RESID 48 (K): N 116.117 116.117 124.500 -8.383 RESID 48 (K): HA 4.130 4.130 4.554 -0.424 RESID 48 (K): CA 56.865 56.865 54.845 2.020 RESID 48 (K): CB 32.180 32.180 34.473 -2.293 RESID 48 (K): H 7.970 7.970 8.447 -0.477 RESID 49 (V): N 126.872 126.872 120.960 5.912 RESID 49 (V): HA 3.632 3.632 4.038 -0.406 RESID 49 (V): CA 64.782 64.782 62.975 1.807 RESID 49 (V): CB 30.317 30.317 30.628 -0.311 RESID 49 (V): H 8.951 8.951 8.572 0.379 RESID 50 (I): N 132.487 132.487 126.644 5.843 RESID 50 (I): HA 4.135 4.135 4.371 -0.236 RESID 50 (I): CA 60.535 60.535 60.353 0.181 RESID 50 (I): CB 41.659 41.659 42.129 -0.470 RESID 50 (I): H 8.666 8.666 7.668 0.998 RESID 51 (L): N 125.179 125.179 124.030 1.149 RESID 51 (L): HA 5.250 5.250 5.293 -0.043 RESID 51 (L): CA 53.245 53.245 53.443 -0.198 RESID 51 (L): CB 41.146 41.146 44.282 -3.136 RESID 51 (L): H 8.789 8.789 8.151 0.638 RESID 52 (T): N 115.511 115.511 115.974 -0.463 RESID 52 (T): HA 4.079 4.079 4.266 -0.187 RESID 52 (T): CA 63.822 63.822 63.349 0.472 RESID 52 (T): CB 68.335 68.335 68.721 -0.385 RESID 52 (T): H 8.528 8.528 8.421 0.107 RESID 53 (N): N 116.941 116.941 120.312 -3.371 RESID 53 (N): HA 4.514 4.514 4.842 -0.328 RESID 53 (N): CA 52.740 52.740 51.726 1.014 RESID 53 (N): CB 37.314 37.314 38.037 -0.723 RESID 53 (N): H 8.149 8.149 8.059 0.090 RESID 54 (G): N 106.580 106.580 105.838 0.742 RESID 54 (G): CA 45.735 45.735 46.097 -0.362 RESID 54 (G): H 7.949 7.949 8.449 -0.500 RESID 55 (K): N 120.679 120.679 118.261 2.418 RESID 55 (K): HA 4.251 4.251 4.584 -0.333 RESID 55 (K): CA 55.848 55.848 54.642 1.206 RESID 55 (K): CB 32.595 32.595 35.881 -3.286 RESID 55 (K): H 7.806 7.806 7.806 0.000 RESID 56 (Q): N 119.471 119.471 118.367 1.104 RESID 56 (Q): HA 4.114 4.114 4.620 -0.506 RESID 56 (Q): CA 55.865 55.865 54.377 1.488 RESID 56 (Q): CB 29.228 29.228 30.783 -1.555 RESID 56 (Q): H 8.241 8.241 8.408 -0.167 RESID 57 (A): N 129.241 129.241 125.070 4.171 RESID 57 (A): HA 4.136 4.136 4.071 0.065 RESID 57 (A): CA 50.210 50.210 50.863 -0.653 RESID 57 (A): CB 18.056 18.056 17.463 0.593 RESID 57 (A): H 8.667 8.667 8.349 0.318 RESID 58 (P): HA 4.181 4.181 4.283 -0.102 RESID 58 (P): CA 62.162 62.162 61.814 0.348 RESID 58 (P): CB 31.226 31.226 31.758 -0.532 RESID 59 (D): N 120.839 120.839 117.183 3.656 RESID 59 (D): HA 4.151 4.151 4.503 -0.352 RESID 59 (D): CA 56.483 56.483 55.697 0.786 RESID 59 (D): CB 40.568 40.568 40.949 -0.381 RESID 59 (D): H 8.576 8.576 8.530 0.046 RESID 60 (W): N 114.095 114.095 117.550 -3.455 RESID 60 (W): HA 4.460 4.460 4.827 -0.367 RESID 60 (W): CA 54.579 54.579 55.109 -0.531 RESID 60 (W): CB 29.366 29.366 28.748 0.618 RESID 60 (W): H 6.701 6.701 7.194 -0.493 RESID 61 (L): N 123.142 123.142 121.291 1.851 RESID 61 (L): HA 4.743 4.743 4.259 0.484 RESID 61 (L): CA 54.839 54.839 53.058 1.781 RESID 61 (L): CB 42.083 42.083 43.398 -1.315 RESID 61 (L): H 6.541 6.541 6.932 -0.391 RESID 62 (A): N 131.106 131.106 125.696 5.410 RESID 62 (A): HA 4.644 4.644 4.522 0.122 RESID 62 (A): CA 50.478 50.478 51.132 -0.654 RESID 62 (A): CB 23.434 23.434 21.715 1.719 RESID 62 (A): H 8.993 8.993 7.637 1.356 RESID 63 (A): N 118.796 118.796 121.640 -2.844 RESID 63 (A): HA 5.633 5.633 4.891 0.742 RESID 63 (A): CA 51.143 51.143 51.944 -0.801 RESID 63 (A): CB 22.490 22.490 21.287 1.203 RESID 63 (A): H 8.139 8.139 8.344 -0.205 RESID 64 (E): N 116.715 116.715 123.131 -6.416 RESID 64 (E): HA 4.902 4.902 5.030 -0.128 RESID 64 (E): CA 53.009 53.009 53.275 -0.266 RESID 64 (E): CB 32.619 32.619 32.340 0.279 RESID 64 (E): H 8.563 8.563 8.116 0.447 RESID 65 (P): HA 5.486 5.486 4.669 0.817 RESID 65 (P): CA 62.878 62.878 63.106 -0.228 RESID 65 (P): CB 32.606 32.606 32.817 -0.211 N HA C CA CB H RESID 3 (A): 2.785 0.001 ----- 0.346 0.367 -0.110 RESID 4 (R): -0.837 -0.439 ----- 0.807 -0.345 0.604 RESID 5 (F): 0.964 0.481 ----- 0.293 0.827 0.693 RESID 6 (C): -1.106 0.313 ----- -4.061 8.853 0.760 RESID 7 (V): 9.362 -0.266 ----- 0.596 -2.183 0.640 RESID 8 (Y): 0.117 0.355 ----- 0.885 -0.961 0.499 RESID 9 (Y): -2.530 0.460 ----- 0.099 1.906 1.702 RESID 10 (D): -0.166 0.206 ----- 0.068 -3.502 0.545 RESID 11 (G): 6.115 ----- ----- -2.448 ----- 0.344 RESID 12 (H): -7.549 -0.022 ----- 1.503 -0.660 0.067 RESID 13 (L): -1.178 0.517 ----- -2.071 -0.967 -0.251 RESID 14 (P): ----- -0.606 ----- 1.356 -0.063 ----- RESID 15 (A): -6.987 -0.125 ----- 0.354 0.603 0.075 RESID 16 (T): -10.097 0.121 ----- -0.490 0.986 -0.486 RESID 17 (R): -0.435 0.513 ----- -0.718 -0.686 0.243 RESID 18 (V): 1.330 0.040 ----- 0.034 1.381 -0.042 RESID 19 (L): 3.229 -0.666 ----- 2.069 -0.868 0.126 RESID 20 (L): -1.855 0.275 ----- -0.392 -0.176 0.989 RESID 21 (M): 2.506 -0.096 ----- 1.375 0.909 -0.472 RESID 22 (Y): 3.512 0.223 ----- -0.294 -0.133 0.027 RESID 23 (V): 1.598 -0.056 ----- 0.204 1.657 0.481 RESID 24 (R): 1.611 -0.175 ----- 0.716 -1.035 0.190 RESID 25 (I): 1.897 -0.464 ----- 4.646 2.829 0.087 RESID 26 (G): 3.975 ----- ----- -1.392 ----- 1.101 RESID 27 (T): -3.889 0.301 ----- -0.988 1.557 0.245 RESID 28 (T): -6.562 0.830 ----- -2.309 2.204 -0.508 RESID 29 (A): -6.428 -0.049 ----- 0.601 3.265 0.196 RESID 30 (T): 1.863 0.033 ----- 0.902 -1.256 0.190 RESID 31 (I): 2.270 -0.011 ----- -0.685 -0.690 0.202 RESID 32 (T): -2.775 0.037 ----- -0.131 1.045 -0.186 RESID 33 (A): 0.403 -0.181 ----- 0.601 0.833 0.022 RESID 34 (R): -3.209 -0.243 ----- 0.029 -1.046 -0.007 RESID 35 (G): -0.051 ----- ----- -0.119 ----- -0.011 RESID 36 (H): 1.581 0.038 ----- -0.543 -0.197 -0.004 RESID 37 (E): -1.931 0.063 ----- 0.009 0.424 -0.041 RESID 38 (F): -1.969 -0.059 ----- -0.176 0.058 -0.081 RESID 39 (E): -1.029 0.387 ----- 0.226 -0.309 -0.454 RESID 40 (V): -0.470 0.587 ----- -0.770 0.392 1.292 RESID 41 (E): -3.473 0.099 ----- -0.700 1.009 -0.562 RESID 42 (A): 3.647 0.168 ----- -1.405 -1.579 -0.419 RESID 43 (K): 4.025 -0.501 ----- 3.205 1.004 0.315 RESID 44 (D): -6.500 -0.342 ----- -0.642 -1.261 -0.396 RESID 45 (Q): -5.329 0.015 ----- -0.224 -0.935 -0.160 RESID 46 (N): -0.596 -0.245 ----- 2.244 0.589 0.318 RESID 47 (C): -8.647 -0.221 ----- -3.364 7.214 0.467 RESID 48 (K): -8.383 -0.424 ----- 2.020 -2.293 -0.477 RESID 49 (V): 5.912 -0.406 ----- 1.807 -0.311 0.379 RESID 50 (I): 5.843 -0.236 ----- 0.181 -0.470 0.998 RESID 51 (L): 1.149 -0.043 ----- -0.198 -3.136 0.638 RESID 52 (T): -0.463 -0.187 ----- 0.472 -0.385 0.107 RESID 53 (N): -3.371 -0.328 ----- 1.014 -0.723 0.090 RESID 54 (G): 0.742 ----- ----- -0.362 ----- -0.500 RESID 55 (K): 2.418 -0.333 ----- 1.206 -3.286 0.000 RESID 56 (Q): 1.104 -0.506 ----- 1.488 -1.555 -0.167 RESID 57 (A): 4.171 0.065 ----- -0.653 0.593 0.318 RESID 58 (P): ----- -0.102 ----- 0.348 -0.532 ----- RESID 59 (D): 3.656 -0.352 ----- 0.786 -0.381 0.046 RESID 60 (W): -3.455 -0.367 ----- -0.531 0.618 -0.493 RESID 61 (L): 1.851 0.484 ----- 1.781 -1.315 -0.391 RESID 62 (A): 5.410 0.122 ----- -0.654 1.719 1.356 RESID 63 (A): -2.844 0.742 ----- -0.801 1.203 -0.205 RESID 64 (E): -6.416 -0.128 ----- -0.266 0.279 0.447 RESID 65 (P): ----- 0.817 ----- -0.228 -0.211 ----- DATA CS_STAT_INFO N RMS: 4.123 ppm Count: 60 Average Difference: 0.425 +/- 4.135 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 68 Average Difference: -0.024 +/- 0.357 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: 1.379 ppm Count: 64 Average Difference: -0.113 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.995 ppm Count: 60 Average Difference: -0.178 +/- 2.004 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 60 Average Difference: -0.173 +/- 0.501 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.489 -0.103 RESID 2 (P): CA 62.756 62.756 62.837 -0.081 RESID 2 (P): CB 32.034 32.034 32.523 -0.489 RESID 3 (A): N 124.343 124.343 126.616 -2.273 RESID 3 (A): HA 4.306 4.306 4.595 -0.289 RESID 3 (A): CA 52.756 52.756 51.837 0.920 RESID 3 (A): CB 19.935 19.935 19.748 0.187 RESID 3 (A): H 8.192 8.192 8.416 -0.224 RESID 4 (R): N 119.928 119.928 123.862 -3.934 RESID 4 (R): HA 4.323 4.323 4.814 -0.491 RESID 4 (R): CA 56.231 56.231 55.824 0.407 RESID 4 (R): CB 33.629 33.629 33.806 -0.177 RESID 4 (R): H 9.195 9.195 8.528 0.667 RESID 5 (F): N 119.084 119.084 120.100 -1.016 RESID 5 (F): HA 5.321 5.321 4.797 0.524 RESID 5 (F): CA 56.914 56.914 57.011 -0.097 RESID 5 (F): CB 43.554 43.554 43.086 0.468 RESID 5 (F): H 9.242 9.242 8.520 0.722 RESID 6 (C): N 116.173 116.173 119.000 -2.827 RESID 6 (C): HA 5.281 5.281 4.872 0.409 RESID 6 (C): CA 54.262 54.262 58.238 -3.976 RESID 6 (C): CB 39.730 39.730 30.207 9.523 RESID 6 (C): H 9.204 9.204 8.524 0.680 RESID 7 (V): N 126.228 126.228 120.138 6.090 RESID 7 (V): HA 4.314 4.314 4.349 -0.035 RESID 7 (V): CA 60.665 60.665 60.815 -0.150 RESID 7 (V): CB 32.359 32.359 35.142 -2.783 RESID 7 (V): H 9.474 9.474 8.737 0.737 RESID 8 (Y): N 123.478 123.478 125.127 -1.649 RESID 8 (Y): HA 5.120 5.120 4.600 0.520 RESID 8 (Y): CA 57.174 57.174 56.427 0.747 RESID 8 (Y): CB 40.918 40.918 41.522 -0.604 RESID 8 (Y): H 8.195 8.195 7.795 0.400 RESID 9 (Y): N 119.745 119.745 122.134 -2.389 RESID 9 (Y): HA 5.209 5.209 4.791 0.418 RESID 9 (Y): CA 56.930 56.930 56.807 0.123 RESID 9 (Y): CB 44.026 44.026 42.273 1.753 RESID 9 (Y): H 9.410 9.410 7.728 1.682 RESID 10 (D): N 118.515 118.515 118.684 -0.169 RESID 10 (D): HA 5.203 5.203 5.018 0.185 RESID 10 (D): CA 52.879 52.879 52.809 0.070 RESID 10 (D): CB 41.522 41.522 45.103 -3.581 RESID 10 (D): H 8.948 8.948 8.384 0.564 RESID 11 (G): N 114.853 114.853 109.070 5.783 RESID 11 (G): CA 44.213 44.213 46.610 -2.397 RESID 11 (G): H 9.014 9.014 8.504 0.510 RESID 12 (H): N 114.423 114.423 121.695 -7.272 RESID 12 (H): HA 4.415 4.415 4.487 -0.072 RESID 12 (H): CA 56.572 56.572 54.741 1.831 RESID 12 (H): CB 32.017 32.017 33.330 -1.313 RESID 12 (H): H 8.133 8.133 7.853 0.280 RESID 13 (L): N 123.763 123.763 124.966 -1.203 RESID 13 (L): HA 4.777 4.777 4.262 0.515 RESID 13 (L): CA 52.049 52.049 54.099 -2.050 RESID 13 (L): CB 41.569 41.569 42.532 -0.963 RESID 13 (L): H 8.385 8.385 8.637 -0.252 RESID 14 (P): HA 3.707 3.707 4.292 -0.585 RESID 14 (P): CA 65.579 65.579 64.330 1.249 RESID 14 (P): CB 31.895 31.895 31.916 -0.021 RESID 15 (A): N 115.114 115.114 121.971 -6.857 RESID 15 (A): HA 4.149 4.149 4.273 -0.124 RESID 15 (A): CA 54.628 54.628 54.290 0.338 RESID 15 (A): CB 19.577 19.577 18.930 0.646 RESID 15 (A): H 8.162 8.162 8.209 -0.047 RESID 16 (T): N 102.057 102.057 112.156 -10.099 RESID 16 (T): HA 4.553 4.553 4.400 0.153 RESID 16 (T): CA 60.331 60.331 61.227 -0.896 RESID 16 (T): CB 70.574 70.574 69.820 0.754 RESID 16 (T): H 7.153 7.153 7.669 -0.516 RESID 17 (R): N 122.509 122.509 123.037 -0.528 RESID 17 (R): HA 4.716 4.716 4.192 0.524 RESID 17 (R): CA 56.296 56.296 57.233 -0.937 RESID 17 (R): CB 30.021 30.021 30.705 -0.684 RESID 17 (R): H 7.901 7.901 7.608 0.293 RESID 18 (V): N 122.027 122.027 120.512 1.515 RESID 18 (V): HA 4.293 4.293 4.273 0.020 RESID 18 (V): CA 61.462 61.462 61.025 0.437 RESID 18 (V): CB 35.247 35.247 34.602 0.645 RESID 18 (V): H 8.568 8.568 8.573 -0.005 RESID 19 (L): N 130.327 130.327 127.276 3.051 RESID 19 (L): HA 3.718 3.718 4.463 -0.745 RESID 19 (L): CA 57.467 57.467 55.316 2.151 RESID 19 (L): CB 41.862 41.862 42.813 -0.951 RESID 19 (L): H 8.670 8.670 8.531 0.139 RESID 20 (L): N 126.389 126.389 128.446 -2.057 RESID 20 (L): HA 4.588 4.588 4.355 0.233 RESID 20 (L): CA 55.873 55.873 56.452 -0.579 RESID 20 (L): CB 42.513 42.513 42.650 -0.137 RESID 20 (L): H 9.236 9.236 8.348 0.888 RESID 21 (M): N 114.450 114.450 111.879 2.571 RESID 21 (M): HA 4.423 4.423 4.592 -0.169 RESID 21 (M): CA 56.214 56.214 55.251 0.963 RESID 21 (M): CB 36.964 36.964 36.399 0.565 RESID 21 (M): H 7.022 7.022 7.547 -0.525 RESID 22 (Y): N 123.123 123.123 120.213 2.910 RESID 22 (Y): HA 4.777 4.777 4.610 0.167 RESID 22 (Y): CA 57.988 57.988 58.308 -0.320 RESID 22 (Y): CB 39.356 39.356 39.147 0.209 RESID 22 (Y): H 8.515 8.515 8.604 -0.089 RESID 23 (V): N 123.811 123.811 125.412 -1.601 RESID 23 (V): HA 4.371 4.371 4.391 -0.020 RESID 23 (V): CA 61.503 61.503 61.192 0.311 RESID 23 (V): CB 35.418 35.418 32.960 2.458 RESID 23 (V): H 9.417 9.417 8.839 0.578 RESID 24 (R): N 129.194 129.194 127.130 2.064 RESID 24 (R): HA 3.885 3.885 4.441 -0.556 RESID 24 (R): CA 56.784 56.784 56.285 0.499 RESID 24 (R): CB 30.178 30.178 30.818 -0.640 RESID 24 (R): H 8.892 8.892 8.816 0.076 RESID 25 (I): N 128.158 128.158 123.896 4.262 RESID 25 (I): HA 3.655 3.655 3.995 -0.340 RESID 25 (I): CA 64.879 64.879 61.292 3.587 RESID 25 (I): CB 37.154 37.154 35.242 1.911 RESID 25 (I): H 8.312 8.312 8.359 -0.047 RESID 26 (G): N 115.464 115.464 110.328 5.136 RESID 26 (G): CA 44.352 44.352 45.270 -0.918 RESID 26 (G): H 9.389 9.389 8.248 1.141 RESID 27 (T): N 111.341 111.341 114.974 -3.633 RESID 27 (T): HA 4.926 4.926 4.610 0.316 RESID 27 (T): CA 60.299 60.299 60.559 -0.261 RESID 27 (T): CB 72.194 72.194 69.805 2.389 RESID 27 (T): H 7.877 7.877 7.614 0.263 RESID 28 (T): N 108.952 108.952 116.085 -7.133 RESID 28 (T): HA 5.353 5.353 4.528 0.825 RESID 28 (T): CA 59.143 59.143 61.503 -2.360 RESID 28 (T): CB 71.706 71.706 69.155 2.551 RESID 28 (T): H 7.732 7.732 8.200 -0.468 RESID 29 (A): N 122.383 122.383 129.598 -7.215 RESID 29 (A): HA 4.621 4.621 4.738 -0.117 RESID 29 (A): CA 51.796 51.796 51.159 0.637 RESID 29 (A): CB 24.556 24.556 21.356 3.200 RESID 29 (A): H 8.634 8.634 8.428 0.206 RESID 30 (T): N 115.881 115.881 114.582 1.299 RESID 30 (T): HA 4.885 4.885 4.840 0.045 RESID 30 (T): CA 62.300 62.300 61.207 1.093 RESID 30 (T): CB 69.265 69.265 70.446 -1.181 RESID 30 (T): H 8.317 8.317 8.101 0.216 RESID 31 (I): N 126.005 126.005 124.558 1.447 RESID 31 (I): HA 4.388 4.388 4.465 -0.077 RESID 31 (I): CA 59.562 59.562 60.455 -0.893 RESID 31 (I): CB 40.634 40.634 41.596 -0.962 RESID 31 (I): H 9.166 9.166 9.014 0.152 RESID 32 (T): N 120.162 120.162 124.502 -4.340 RESID 32 (T): HA 5.300 5.300 4.978 0.322 RESID 32 (T): CA 60.885 60.885 62.231 -1.347 RESID 32 (T): CB 69.867 69.867 69.105 0.762 RESID 32 (T): H 8.441 8.441 8.714 -0.273 RESID 33 (A): N 127.525 127.525 127.790 -0.265 RESID 33 (A): HA 4.644 4.644 4.744 -0.100 RESID 33 (A): CA 51.975 51.975 52.013 -0.038 RESID 33 (A): CB 22.897 22.897 21.421 1.476 RESID 33 (A): H 9.130 9.130 8.858 0.272 RESID 34 (R): N 118.330 118.330 122.094 -3.764 RESID 34 (R): HA 3.814 3.814 4.110 -0.296 RESID 34 (R): CA 57.028 57.028 56.920 0.107 RESID 34 (R): CB 27.337 27.337 28.095 -0.758 RESID 34 (R): H 9.232 9.232 9.327 -0.095 RESID 35 (G): N 104.002 104.002 104.434 -0.432 RESID 35 (G): CA 45.368 45.368 45.251 0.117 RESID 35 (G): H 8.642 8.642 8.505 0.137 RESID 36 (H): N 119.875 119.875 118.948 0.927 RESID 36 (H): HA 4.703 4.703 4.693 0.010 RESID 36 (H): CA 54.376 54.376 55.134 -0.758 RESID 36 (H): CB 32.880 32.880 33.112 -0.232 RESID 36 (H): H 8.188 8.188 7.970 0.218 RESID 37 (E): N 119.578 119.578 123.186 -3.608 RESID 37 (E): HA 5.018 5.018 4.796 0.222 RESID 37 (E): CA 55.092 55.092 54.673 0.419 RESID 37 (E): CB 31.863 31.863 30.184 1.679 RESID 37 (E): H 7.991 7.991 8.321 -0.330 RESID 38 (F): N 121.593 121.593 124.783 -3.190 RESID 38 (F): HA 4.755 4.755 4.761 -0.006 RESID 38 (F): CA 56.442 56.442 56.234 0.208 RESID 38 (F): CB 41.569 41.569 40.660 0.909 RESID 38 (F): H 9.149 9.149 9.086 0.063 RESID 39 (E): N 125.332 125.332 126.218 -0.886 RESID 39 (E): HA 5.186 5.186 4.747 0.439 RESID 39 (E): CA 55.531 55.531 55.554 -0.023 RESID 39 (E): CB 30.309 30.309 30.378 -0.069 RESID 39 (E): H 8.539 8.539 9.036 -0.497 RESID 40 (V): N 120.623 120.623 121.155 -0.532 RESID 40 (V): HA 5.396 5.396 4.958 0.438 RESID 40 (V): CA 58.517 58.517 59.004 -0.487 RESID 40 (V): CB 34.287 34.287 34.211 0.076 RESID 40 (V): H 8.773 8.773 7.594 1.179 RESID 41 (E): N 118.742 118.742 121.951 -3.209 RESID 41 (E): HA 4.553 4.553 4.553 -0.000 RESID 41 (E): CA 54.359 54.359 54.953 -0.594 RESID 41 (E): CB 32.408 32.408 32.139 0.269 RESID 41 (E): H 7.973 7.973 8.524 -0.551 RESID 42 (A): N 132.540 132.540 128.390 4.150 RESID 42 (A): HA 4.662 4.662 4.590 0.073 RESID 42 (A): CA 50.446 50.446 51.350 -0.904 RESID 42 (A): CB 18.015 18.015 20.006 -1.991 RESID 42 (A): H 8.181 8.181 8.460 -0.279 RESID 43 (K): N 125.936 125.936 122.462 3.474 RESID 43 (K): HA 3.955 3.955 4.497 -0.542 RESID 43 (K): CA 59.648 59.648 56.254 3.394 RESID 43 (K): CB 34.670 34.670 33.570 1.100 RESID 43 (K): H 9.029 9.029 8.658 0.371 RESID 44 (D): N 110.443 110.443 116.607 -6.164 RESID 44 (D): HA 4.338 4.338 4.662 -0.324 RESID 44 (D): CA 53.074 53.074 53.752 -0.677 RESID 44 (D): CB 41.337 41.337 42.287 -0.950 RESID 44 (D): H 7.463 7.463 7.708 -0.245 RESID 45 (Q): N 112.575 112.575 117.518 -4.943 RESID 45 (Q): HA 4.064 4.064 3.968 0.096 RESID 45 (Q): CA 57.663 57.663 58.235 -0.572 RESID 45 (Q): CB 28.047 28.047 28.878 -0.831 RESID 45 (Q): H 8.370 8.370 8.362 0.008 RESID 46 (N): N 117.659 117.659 119.325 -1.666 RESID 46 (N): HA 4.536 4.536 4.769 -0.233 RESID 46 (N): CA 55.271 55.271 52.880 2.391 RESID 46 (N): CB 38.046 38.046 37.314 0.732 RESID 46 (N): H 8.704 8.704 8.246 0.458 RESID 47 (C): N 112.520 112.520 122.797 -10.277 RESID 47 (C): HA 4.397 4.397 4.662 -0.265 RESID 47 (C): CA 55.075 55.075 58.490 -3.415 RESID 47 (C): CB 36.199 36.199 29.004 7.195 RESID 47 (C): H 8.486 8.486 7.973 0.513 RESID 48 (K): N 116.117 116.117 123.724 -7.607 RESID 48 (K): HA 4.130 4.130 4.636 -0.506 RESID 48 (K): CA 56.865 56.865 55.357 1.508 RESID 48 (K): CB 32.180 32.180 34.027 -1.847 RESID 48 (K): H 7.970 7.970 8.384 -0.414 RESID 49 (V): N 126.872 126.872 117.255 9.617 RESID 49 (V): HA 3.632 3.632 4.555 -0.923 RESID 49 (V): CA 64.782 64.782 61.827 2.955 RESID 49 (V): CB 30.317 30.317 31.960 -1.643 RESID 49 (V): H 8.951 8.951 8.225 0.726 RESID 50 (I): N 132.487 132.487 126.502 5.985 RESID 50 (I): HA 4.135 4.135 4.657 -0.522 RESID 50 (I): CA 60.535 60.535 60.589 -0.054 RESID 50 (I): CB 41.659 41.659 41.906 -0.247 RESID 50 (I): H 8.666 8.666 7.988 0.678 RESID 51 (L): N 125.179 125.179 123.696 1.483 RESID 51 (L): HA 5.250 5.250 5.319 -0.069 RESID 51 (L): CA 53.245 53.245 53.492 -0.247 RESID 51 (L): CB 41.146 41.146 43.803 -2.657 RESID 51 (L): H 8.789 8.789 8.245 0.544 RESID 52 (T): N 115.511 115.511 115.029 0.482 RESID 52 (T): HA 4.079 4.079 4.347 -0.268 RESID 52 (T): CA 63.822 63.822 62.895 0.927 RESID 52 (T): CB 68.335 68.335 68.971 -0.636 RESID 52 (T): H 8.528 8.528 8.499 0.029 RESID 53 (N): N 116.941 116.941 120.248 -3.307 RESID 53 (N): HA 4.514 4.514 4.856 -0.342 RESID 53 (N): CA 52.740 52.740 52.056 0.684 RESID 53 (N): CB 37.314 37.314 38.083 -0.769 RESID 53 (N): H 8.149 8.149 8.041 0.108 RESID 54 (G): N 106.580 106.580 106.403 0.177 RESID 54 (G): CA 45.735 45.735 45.979 -0.244 RESID 54 (G): H 7.949 7.949 8.532 -0.583 RESID 55 (K): N 120.679 120.679 118.409 2.270 RESID 55 (K): HA 4.251 4.251 4.610 -0.359 RESID 55 (K): CA 55.848 55.848 54.739 1.109 RESID 55 (K): CB 32.595 32.595 35.627 -3.032 RESID 55 (K): H 7.806 7.806 7.842 -0.036 RESID 56 (Q): N 119.471 119.471 119.320 0.151 RESID 56 (Q): HA 4.114 4.114 4.720 -0.606 RESID 56 (Q): CA 55.865 55.865 53.920 1.945 RESID 56 (Q): CB 29.228 29.228 31.359 -2.131 RESID 56 (Q): H 8.241 8.241 8.416 -0.175 RESID 57 (A): N 129.241 129.241 125.416 3.825 RESID 57 (A): HA 4.136 4.136 4.032 0.104 RESID 57 (A): CA 50.210 50.210 51.110 -0.900 RESID 57 (A): CB 18.056 18.056 17.365 0.691 RESID 57 (A): H 8.667 8.667 8.378 0.289 RESID 58 (P): HA 4.181 4.181 4.294 -0.113 RESID 58 (P): CA 62.162 62.162 61.808 0.354 RESID 58 (P): CB 31.226 31.226 31.805 -0.579 RESID 59 (D): N 120.839 120.839 116.975 3.864 RESID 59 (D): HA 4.151 4.151 4.497 -0.346 RESID 59 (D): CA 56.483 56.483 55.273 1.210 RESID 59 (D): CB 40.568 40.568 40.944 -0.376 RESID 59 (D): H 8.576 8.576 8.477 0.099 RESID 60 (W): N 114.095 114.095 117.066 -2.971 RESID 60 (W): HA 4.460 4.460 4.821 -0.361 RESID 60 (W): CA 54.579 54.579 55.025 -0.446 RESID 60 (W): CB 29.366 29.366 28.614 0.751 RESID 60 (W): H 6.701 6.701 7.166 -0.465 RESID 61 (L): N 123.142 123.142 121.379 1.763 RESID 61 (L): HA 4.743 4.743 4.271 0.472 RESID 61 (L): CA 54.839 54.839 53.119 1.720 RESID 61 (L): CB 42.083 42.083 43.229 -1.146 RESID 61 (L): H 6.541 6.541 6.955 -0.414 RESID 62 (A): N 131.106 131.106 126.040 5.066 RESID 62 (A): HA 4.644 4.644 4.520 0.124 RESID 62 (A): CA 50.478 50.478 51.121 -0.643 RESID 62 (A): CB 23.434 23.434 21.734 1.700 RESID 62 (A): H 8.993 8.993 7.677 1.316 RESID 63 (A): N 118.796 118.796 121.477 -2.681 RESID 63 (A): HA 5.633 5.633 4.875 0.758 RESID 63 (A): CA 51.143 51.143 51.974 -0.831 RESID 63 (A): CB 22.490 22.490 21.233 1.257 RESID 63 (A): H 8.139 8.139 8.349 -0.210 RESID 64 (E): N 116.715 116.715 122.913 -6.198 RESID 64 (E): HA 4.902 4.902 5.034 -0.132 RESID 64 (E): CA 53.009 53.009 53.220 -0.211 RESID 64 (E): CB 32.619 32.619 32.595 0.024 RESID 64 (E): H 8.563 8.563 8.106 0.457 RESID 65 (P): HA 5.486 5.486 4.709 0.777 RESID 65 (P): CA 62.878 62.878 63.002 -0.124 RESID 65 (P): CB 32.606 32.606 32.779 -0.173 N HA C CA CB H RESID 3 (A): -2.273 -0.289 ----- 0.920 0.187 -0.224 RESID 4 (R): -3.934 -0.491 ----- 0.407 -0.177 0.667 RESID 5 (F): -1.016 0.524 ----- -0.097 0.468 0.722 RESID 6 (C): -2.827 0.409 ----- -3.976 9.523 0.680 RESID 7 (V): 6.090 -0.035 ----- -0.150 -2.783 0.737 RESID 8 (Y): -1.649 0.520 ----- 0.747 -0.604 0.400 RESID 9 (Y): -2.389 0.418 ----- 0.123 1.753 1.682 RESID 10 (D): -0.169 0.185 ----- 0.070 -3.581 0.564 RESID 11 (G): 5.783 ----- ----- -2.397 ----- 0.510 RESID 12 (H): -7.272 -0.072 ----- 1.831 -1.313 0.280 RESID 13 (L): -1.203 0.515 ----- -2.050 -0.963 -0.252 RESID 14 (P): ----- -0.585 ----- 1.249 -0.021 ----- RESID 15 (A): -6.857 -0.124 ----- 0.338 0.646 -0.047 RESID 16 (T): -10.099 0.153 ----- -0.896 0.754 -0.516 RESID 17 (R): -0.528 0.524 ----- -0.937 -0.684 0.293 RESID 18 (V): 1.515 0.020 ----- 0.437 0.645 -0.005 RESID 19 (L): 3.051 -0.745 ----- 2.151 -0.951 0.139 RESID 20 (L): -2.057 0.233 ----- -0.579 -0.137 0.888 RESID 21 (M): 2.571 -0.169 ----- 0.963 0.565 -0.525 RESID 22 (Y): 2.910 0.167 ----- -0.320 0.209 -0.089 RESID 23 (V): -1.601 -0.020 ----- 0.311 2.458 0.578 RESID 24 (R): 2.064 -0.556 ----- 0.499 -0.640 0.076 RESID 25 (I): 4.262 -0.340 ----- 3.587 1.911 -0.047 RESID 26 (G): 5.136 ----- ----- -0.918 ----- 1.141 RESID 27 (T): -3.633 0.316 ----- -0.261 2.389 0.263 RESID 28 (T): -7.133 0.825 ----- -2.360 2.551 -0.468 RESID 29 (A): -7.215 -0.117 ----- 0.637 3.200 0.206 RESID 30 (T): 1.299 0.045 ----- 1.093 -1.181 0.216 RESID 31 (I): 1.447 -0.077 ----- -0.893 -0.962 0.152 RESID 32 (T): -4.340 0.322 ----- -1.347 0.762 -0.273 RESID 33 (A): -0.265 -0.100 ----- -0.038 1.476 0.272 RESID 34 (R): -3.764 -0.296 ----- 0.107 -0.758 -0.095 RESID 35 (G): -0.432 ----- ----- 0.117 ----- 0.137 RESID 36 (H): 0.927 0.010 ----- -0.758 -0.232 0.218 RESID 37 (E): -3.608 0.222 ----- 0.419 1.679 -0.330 RESID 38 (F): -3.190 -0.006 ----- 0.208 0.909 0.063 RESID 39 (E): -0.886 0.439 ----- -0.023 -0.069 -0.497 RESID 40 (V): -0.532 0.438 ----- -0.487 0.076 1.179 RESID 41 (E): -3.209 -0.000 ----- -0.594 0.269 -0.551 RESID 42 (A): 4.150 0.073 ----- -0.904 -1.991 -0.279 RESID 43 (K): 3.474 -0.542 ----- 3.394 1.100 0.371 RESID 44 (D): -6.164 -0.324 ----- -0.677 -0.950 -0.245 RESID 45 (Q): -4.943 0.096 ----- -0.572 -0.831 0.008 RESID 46 (N): -1.666 -0.233 ----- 2.391 0.732 0.458 RESID 47 (C): -10.277 -0.265 ----- -3.415 7.195 0.513 RESID 48 (K): -7.607 -0.506 ----- 1.508 -1.847 -0.414 RESID 49 (V): 9.617 -0.923 ----- 2.955 -1.643 0.726 RESID 50 (I): 5.985 -0.522 ----- -0.054 -0.247 0.678 RESID 51 (L): 1.483 -0.069 ----- -0.247 -2.657 0.544 RESID 52 (T): 0.482 -0.268 ----- 0.927 -0.636 0.029 RESID 53 (N): -3.307 -0.342 ----- 0.684 -0.769 0.108 RESID 54 (G): 0.177 ----- ----- -0.244 ----- -0.583 RESID 55 (K): 2.270 -0.359 ----- 1.109 -3.032 -0.036 RESID 56 (Q): 0.151 -0.606 ----- 1.945 -2.131 -0.175 RESID 57 (A): 3.825 0.104 ----- -0.900 0.691 0.289 RESID 58 (P): ----- -0.113 ----- 0.354 -0.579 ----- RESID 59 (D): 3.864 -0.346 ----- 1.210 -0.376 0.099 RESID 60 (W): -2.971 -0.361 ----- -0.446 0.751 -0.465 RESID 61 (L): 1.763 0.472 ----- 1.720 -1.146 -0.414 RESID 62 (A): 5.066 0.124 ----- -0.643 1.700 1.316 RESID 63 (A): -2.681 0.758 ----- -0.831 1.257 -0.210 RESID 64 (E): -6.198 -0.132 ----- -0.211 0.024 0.457 RESID 65 (P): ----- 0.777 ----- -0.124 -0.173 ----- DATA CS_STAT_INFO N RMS: 4.283 ppm Count: 60 Average Difference: 0.809 +/- 4.242 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 68 Average Difference: -0.000 +/- 0.392 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: 1.371 ppm Count: 64 Average Difference: -0.093 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 2.071 ppm Count: 60 Average Difference: -0.189 +/- 2.080 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 60 Average Difference: -0.182 +/- 0.497 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.527 -0.141 RESID 2 (P): CA 62.756 62.756 62.184 0.572 RESID 2 (P): CB 32.034 32.034 32.573 -0.539 RESID 3 (A): N 124.343 124.343 123.646 0.697 RESID 3 (A): HA 4.306 4.306 4.380 -0.074 RESID 3 (A): CA 52.756 52.756 51.858 0.899 RESID 3 (A): CB 19.935 19.935 18.980 0.955 RESID 3 (A): H 8.192 8.192 8.258 -0.066 RESID 4 (R): N 119.928 119.928 122.603 -2.675 RESID 4 (R): HA 4.323 4.323 4.615 -0.292 RESID 4 (R): CA 56.231 56.231 54.853 1.378 RESID 4 (R): CB 33.629 33.629 33.611 0.018 RESID 4 (R): H 9.195 9.195 8.501 0.694 RESID 5 (F): N 119.084 119.084 119.366 -0.282 RESID 5 (F): HA 5.321 5.321 4.649 0.672 RESID 5 (F): CA 56.914 56.914 57.127 -0.213 RESID 5 (F): CB 43.554 43.554 43.227 0.327 RESID 5 (F): H 9.242 9.242 8.290 0.952 RESID 6 (C): N 116.173 116.173 118.566 -2.393 RESID 6 (C): HA 5.281 5.281 5.027 0.254 RESID 6 (C): CA 54.262 54.262 58.555 -4.293 RESID 6 (C): CB 39.730 39.730 30.364 9.366 RESID 6 (C): H 9.204 9.204 8.732 0.472 RESID 7 (V): N 126.228 126.228 117.669 8.559 RESID 7 (V): HA 4.314 4.314 4.779 -0.465 RESID 7 (V): CA 60.665 60.665 59.536 1.129 RESID 7 (V): CB 32.359 32.359 34.340 -1.981 RESID 7 (V): H 9.474 9.474 9.113 0.361 RESID 8 (Y): N 123.478 123.478 123.299 0.179 RESID 8 (Y): HA 5.120 5.120 4.738 0.382 RESID 8 (Y): CA 57.174 57.174 56.486 0.688 RESID 8 (Y): CB 40.918 40.918 41.588 -0.670 RESID 8 (Y): H 8.195 8.195 7.724 0.471 RESID 9 (Y): N 119.745 119.745 122.694 -2.949 RESID 9 (Y): HA 5.209 5.209 4.714 0.495 RESID 9 (Y): CA 56.930 56.930 57.006 -0.076 RESID 9 (Y): CB 44.026 44.026 42.154 1.872 RESID 9 (Y): H 9.410 9.410 7.849 1.561 RESID 10 (D): N 118.515 118.515 118.562 -0.047 RESID 10 (D): HA 5.203 5.203 4.992 0.211 RESID 10 (D): CA 52.879 52.879 52.786 0.093 RESID 10 (D): CB 41.522 41.522 45.140 -3.618 RESID 10 (D): H 8.948 8.948 8.577 0.371 RESID 11 (G): N 114.853 114.853 108.673 6.180 RESID 11 (G): CA 44.213 44.213 46.680 -2.467 RESID 11 (G): H 9.014 9.014 8.675 0.339 RESID 12 (H): N 114.423 114.423 121.835 -7.412 RESID 12 (H): HA 4.415 4.415 4.503 -0.088 RESID 12 (H): CA 56.572 56.572 55.285 1.287 RESID 12 (H): CB 32.017 32.017 33.327 -1.310 RESID 12 (H): H 8.133 8.133 7.827 0.306 RESID 13 (L): N 123.763 123.763 124.391 -0.628 RESID 13 (L): HA 4.777 4.777 4.231 0.546 RESID 13 (L): CA 52.049 52.049 54.513 -2.464 RESID 13 (L): CB 41.569 41.569 41.818 -0.249 RESID 13 (L): H 8.385 8.385 8.847 -0.462 RESID 14 (P): HA 3.707 3.707 4.341 -0.634 RESID 14 (P): CA 65.579 65.579 64.382 1.197 RESID 14 (P): CB 31.895 31.895 31.804 0.091 RESID 15 (A): N 115.114 115.114 121.722 -6.608 RESID 15 (A): HA 4.149 4.149 4.254 -0.105 RESID 15 (A): CA 54.628 54.628 53.917 0.710 RESID 15 (A): CB 19.577 19.577 19.178 0.399 RESID 15 (A): H 8.162 8.162 8.108 0.054 RESID 16 (T): N 102.057 102.057 108.750 -6.693 RESID 16 (T): HA 4.553 4.553 4.406 0.147 RESID 16 (T): CA 60.331 60.331 60.829 -0.498 RESID 16 (T): CB 70.574 70.574 69.823 0.751 RESID 16 (T): H 7.153 7.153 7.534 -0.381 RESID 17 (R): N 122.509 122.509 123.081 -0.572 RESID 17 (R): HA 4.716 4.716 4.224 0.492 RESID 17 (R): CA 56.296 56.296 57.611 -1.315 RESID 17 (R): CB 30.021 30.021 30.934 -0.913 RESID 17 (R): H 7.901 7.901 7.579 0.322 RESID 18 (V): N 122.027 122.027 123.140 -1.113 RESID 18 (V): HA 4.293 4.293 4.238 0.055 RESID 18 (V): CA 61.462 61.462 61.166 0.296 RESID 18 (V): CB 35.247 35.247 33.962 1.285 RESID 18 (V): H 8.568 8.568 8.703 -0.135 RESID 19 (L): N 130.327 130.327 127.826 2.501 RESID 19 (L): HA 3.718 3.718 4.204 -0.486 RESID 19 (L): CA 57.467 57.467 55.710 1.757 RESID 19 (L): CB 41.862 41.862 42.619 -0.757 RESID 19 (L): H 8.670 8.670 8.498 0.172 RESID 20 (L): N 126.389 126.389 128.482 -2.093 RESID 20 (L): HA 4.588 4.588 4.332 0.256 RESID 20 (L): CA 55.873 55.873 56.208 -0.335 RESID 20 (L): CB 42.513 42.513 42.751 -0.237 RESID 20 (L): H 9.236 9.236 8.223 1.013 RESID 21 (M): N 114.450 114.450 112.217 2.233 RESID 21 (M): HA 4.423 4.423 4.573 -0.150 RESID 21 (M): CA 56.214 56.214 54.852 1.362 RESID 21 (M): CB 36.964 36.964 36.223 0.741 RESID 21 (M): H 7.022 7.022 7.552 -0.530 RESID 22 (Y): N 123.123 123.123 119.996 3.127 RESID 22 (Y): HA 4.777 4.777 4.589 0.188 RESID 22 (Y): CA 57.988 57.988 58.275 -0.287 RESID 22 (Y): CB 39.356 39.356 39.223 0.133 RESID 22 (Y): H 8.515 8.515 8.596 -0.081 RESID 23 (V): N 123.811 123.811 124.073 -0.262 RESID 23 (V): HA 4.371 4.371 4.430 -0.059 RESID 23 (V): CA 61.503 61.503 61.215 0.288 RESID 23 (V): CB 35.418 35.418 33.171 2.247 RESID 23 (V): H 9.417 9.417 8.732 0.685 RESID 24 (R): N 129.194 129.194 128.019 1.175 RESID 24 (R): HA 3.885 3.885 4.313 -0.428 RESID 24 (R): CA 56.784 56.784 56.317 0.467 RESID 24 (R): CB 30.178 30.178 31.297 -1.119 RESID 24 (R): H 8.892 8.892 8.763 0.129 RESID 25 (I): N 128.158 128.158 126.595 1.563 RESID 25 (I): HA 3.655 3.655 4.009 -0.354 RESID 25 (I): CA 64.879 64.879 61.387 3.492 RESID 25 (I): CB 37.154 37.154 35.408 1.746 RESID 25 (I): H 8.312 8.312 8.352 -0.040 RESID 26 (G): N 115.464 115.464 110.290 5.174 RESID 26 (G): CA 44.352 44.352 45.247 -0.895 RESID 26 (G): H 9.389 9.389 8.239 1.150 RESID 27 (T): N 111.341 111.341 114.955 -3.614 RESID 27 (T): HA 4.926 4.926 4.612 0.314 RESID 27 (T): CA 60.299 60.299 60.459 -0.160 RESID 27 (T): CB 72.194 72.194 69.809 2.385 RESID 27 (T): H 7.877 7.877 7.599 0.278 RESID 28 (T): N 108.952 108.952 116.109 -7.157 RESID 28 (T): HA 5.353 5.353 4.550 0.803 RESID 28 (T): CA 59.143 59.143 61.400 -2.257 RESID 28 (T): CB 71.706 71.706 69.043 2.663 RESID 28 (T): H 7.732 7.732 8.201 -0.469 RESID 29 (A): N 122.383 122.383 129.176 -6.793 RESID 29 (A): HA 4.621 4.621 4.677 -0.056 RESID 29 (A): CA 51.796 51.796 51.120 0.676 RESID 29 (A): CB 24.556 24.556 22.021 2.535 RESID 29 (A): H 8.634 8.634 8.385 0.249 RESID 30 (T): N 115.881 115.881 114.062 1.819 RESID 30 (T): HA 4.885 4.885 4.884 0.001 RESID 30 (T): CA 62.300 62.300 61.420 0.879 RESID 30 (T): CB 69.265 69.265 70.670 -1.405 RESID 30 (T): H 8.317 8.317 8.123 0.194 RESID 31 (I): N 126.005 126.005 124.813 1.192 RESID 31 (I): HA 4.388 4.388 4.470 -0.082 RESID 31 (I): CA 59.562 59.562 60.238 -0.676 RESID 31 (I): CB 40.634 40.634 41.159 -0.525 RESID 31 (I): H 9.166 9.166 9.096 0.070 RESID 32 (T): N 120.162 120.162 122.875 -2.713 RESID 32 (T): HA 5.300 5.300 5.155 0.145 RESID 32 (T): CA 60.885 60.885 61.573 -0.688 RESID 32 (T): CB 69.867 69.867 69.417 0.450 RESID 32 (T): H 8.441 8.441 8.582 -0.141 RESID 33 (A): N 127.525 127.525 127.381 0.144 RESID 33 (A): HA 4.644 4.644 4.743 -0.099 RESID 33 (A): CA 51.975 51.975 51.919 0.056 RESID 33 (A): CB 22.897 22.897 21.480 1.417 RESID 33 (A): H 9.130 9.130 8.596 0.534 RESID 34 (R): N 118.330 118.330 121.471 -3.141 RESID 34 (R): HA 3.814 3.814 4.028 -0.214 RESID 34 (R): CA 57.028 57.028 56.893 0.135 RESID 34 (R): CB 27.337 27.337 28.201 -0.864 RESID 34 (R): H 9.232 9.232 9.221 0.011 RESID 35 (G): N 104.002 104.002 103.196 0.806 RESID 35 (G): CA 45.368 45.368 45.299 0.069 RESID 35 (G): H 8.642 8.642 8.514 0.128 RESID 36 (H): N 119.875 119.875 119.190 0.685 RESID 36 (H): HA 4.703 4.703 4.840 -0.137 RESID 36 (H): CA 54.376 54.376 54.747 -0.371 RESID 36 (H): CB 32.880 32.880 33.717 -0.837 RESID 36 (H): H 8.188 8.188 8.005 0.183 RESID 37 (E): N 119.578 119.578 120.512 -0.934 RESID 37 (E): HA 5.018 5.018 4.779 0.239 RESID 37 (E): CA 55.092 55.092 54.470 0.622 RESID 37 (E): CB 31.863 31.863 30.971 0.892 RESID 37 (E): H 7.991 7.991 8.030 -0.039 RESID 38 (F): N 121.593 121.593 123.882 -2.289 RESID 38 (F): HA 4.755 4.755 4.883 -0.128 RESID 38 (F): CA 56.442 56.442 55.528 0.914 RESID 38 (F): CB 41.569 41.569 40.931 0.638 RESID 38 (F): H 9.149 9.149 9.008 0.141 RESID 39 (E): N 125.332 125.332 126.236 -0.904 RESID 39 (E): HA 5.186 5.186 4.593 0.593 RESID 39 (E): CA 55.531 55.531 55.565 -0.034 RESID 39 (E): CB 30.309 30.309 30.875 -0.566 RESID 39 (E): H 8.539 8.539 9.065 -0.526 RESID 40 (V): N 120.623 120.623 122.324 -1.701 RESID 40 (V): HA 5.396 5.396 4.967 0.429 RESID 40 (V): CA 58.517 58.517 58.685 -0.168 RESID 40 (V): CB 34.287 34.287 34.313 -0.026 RESID 40 (V): H 8.773 8.773 7.537 1.236 RESID 41 (E): N 118.742 118.742 119.939 -1.197 RESID 41 (E): HA 4.553 4.553 4.552 0.001 RESID 41 (E): CA 54.359 54.359 55.220 -0.861 RESID 41 (E): CB 32.408 32.408 32.457 -0.049 RESID 41 (E): H 7.973 7.973 8.525 -0.552 RESID 42 (A): N 132.540 132.540 127.942 4.598 RESID 42 (A): HA 4.662 4.662 4.627 0.035 RESID 42 (A): CA 50.446 50.446 51.288 -0.842 RESID 42 (A): CB 18.015 18.015 19.887 -1.872 RESID 42 (A): H 8.181 8.181 8.440 -0.259 RESID 43 (K): N 125.936 125.936 122.788 3.148 RESID 43 (K): HA 3.955 3.955 4.427 -0.472 RESID 43 (K): CA 59.648 59.648 56.383 3.265 RESID 43 (K): CB 34.670 34.670 33.461 1.209 RESID 43 (K): H 9.029 9.029 8.673 0.356 RESID 44 (D): N 110.443 110.443 115.953 -5.510 RESID 44 (D): HA 4.338 4.338 4.627 -0.289 RESID 44 (D): CA 53.074 53.074 53.493 -0.419 RESID 44 (D): CB 41.337 41.337 41.352 -0.015 RESID 44 (D): H 7.463 7.463 7.567 -0.104 RESID 45 (Q): N 112.575 112.575 115.121 -2.546 RESID 45 (Q): HA 4.064 4.064 3.870 0.194 RESID 45 (Q): CA 57.663 57.663 57.959 -0.296 RESID 45 (Q): CB 28.047 28.047 28.771 -0.724 RESID 45 (Q): H 8.370 8.370 8.397 -0.027 RESID 46 (N): N 117.659 117.659 119.800 -2.141 RESID 46 (N): HA 4.536 4.536 4.724 -0.188 RESID 46 (N): CA 55.271 55.271 53.030 2.241 RESID 46 (N): CB 38.046 38.046 38.060 -0.014 RESID 46 (N): H 8.704 8.704 7.861 0.843 RESID 47 (C): N 112.520 112.520 122.931 -10.411 RESID 47 (C): HA 4.397 4.397 4.631 -0.234 RESID 47 (C): CA 55.075 55.075 58.471 -3.396 RESID 47 (C): CB 36.199 36.199 28.950 7.249 RESID 47 (C): H 8.486 8.486 7.945 0.541 RESID 48 (K): N 116.117 116.117 124.443 -8.326 RESID 48 (K): HA 4.130 4.130 4.556 -0.426 RESID 48 (K): CA 56.865 56.865 54.779 2.086 RESID 48 (K): CB 32.180 32.180 34.682 -2.502 RESID 48 (K): H 7.970 7.970 8.418 -0.448 RESID 49 (V): N 126.872 126.872 120.303 6.569 RESID 49 (V): HA 3.632 3.632 4.063 -0.431 RESID 49 (V): CA 64.782 64.782 62.874 1.908 RESID 49 (V): CB 30.317 30.317 30.699 -0.382 RESID 49 (V): H 8.951 8.951 8.529 0.422 RESID 50 (I): N 132.487 132.487 126.235 6.252 RESID 50 (I): HA 4.135 4.135 4.468 -0.333 RESID 50 (I): CA 60.535 60.535 60.899 -0.364 RESID 50 (I): CB 41.659 41.659 41.703 -0.044 RESID 50 (I): H 8.666 8.666 7.603 1.063 RESID 51 (L): N 125.179 125.179 125.112 0.067 RESID 51 (L): HA 5.250 5.250 5.420 -0.170 RESID 51 (L): CA 53.245 53.245 53.364 -0.119 RESID 51 (L): CB 41.146 41.146 44.858 -3.712 RESID 51 (L): H 8.789 8.789 8.296 0.493 RESID 52 (T): N 115.511 115.511 115.234 0.277 RESID 52 (T): HA 4.079 4.079 4.366 -0.287 RESID 52 (T): CA 63.822 63.822 62.036 1.786 RESID 52 (T): CB 68.335 68.335 68.758 -0.423 RESID 52 (T): H 8.528 8.528 8.361 0.167 RESID 53 (N): N 116.941 116.941 119.578 -2.637 RESID 53 (N): HA 4.514 4.514 4.781 -0.267 RESID 53 (N): CA 52.740 52.740 52.181 0.559 RESID 53 (N): CB 37.314 37.314 37.248 0.066 RESID 53 (N): H 8.149 8.149 7.919 0.230 RESID 54 (G): N 106.580 106.580 108.141 -1.561 RESID 54 (G): CA 45.735 45.735 45.863 -0.128 RESID 54 (G): H 7.949 7.949 8.544 -0.595 RESID 55 (K): N 120.679 120.679 120.412 0.267 RESID 55 (K): HA 4.251 4.251 4.558 -0.307 RESID 55 (K): CA 55.848 55.848 55.176 0.672 RESID 55 (K): CB 32.595 32.595 34.290 -1.695 RESID 55 (K): H 7.806 7.806 7.842 -0.036 RESID 56 (Q): N 119.471 119.471 122.694 -3.223 RESID 56 (Q): HA 4.114 4.114 4.108 0.006 RESID 56 (Q): CA 55.865 55.865 56.248 -0.383 RESID 56 (Q): CB 29.228 29.228 29.416 -0.188 RESID 56 (Q): H 8.241 8.241 8.396 -0.155 RESID 57 (A): N 129.241 129.241 125.183 4.058 RESID 57 (A): HA 4.136 4.136 3.928 0.208 RESID 57 (A): CA 50.210 50.210 51.208 -0.998 RESID 57 (A): CB 18.056 18.056 17.719 0.337 RESID 57 (A): H 8.667 8.667 8.330 0.337 RESID 58 (P): HA 4.181 4.181 4.277 -0.096 RESID 58 (P): CA 62.162 62.162 61.842 0.320 RESID 58 (P): CB 31.226 31.226 31.830 -0.604 RESID 59 (D): N 120.839 120.839 116.993 3.846 RESID 59 (D): HA 4.151 4.151 4.485 -0.334 RESID 59 (D): CA 56.483 56.483 55.386 1.097 RESID 59 (D): CB 40.568 40.568 40.995 -0.427 RESID 59 (D): H 8.576 8.576 8.462 0.114 RESID 60 (W): N 114.095 114.095 117.027 -2.932 RESID 60 (W): HA 4.460 4.460 4.829 -0.369 RESID 60 (W): CA 54.579 54.579 55.062 -0.483 RESID 60 (W): CB 29.366 29.366 28.619 0.747 RESID 60 (W): H 6.701 6.701 7.189 -0.488 RESID 61 (L): N 123.142 123.142 121.194 1.948 RESID 61 (L): HA 4.743 4.743 4.269 0.474 RESID 61 (L): CA 54.839 54.839 53.042 1.797 RESID 61 (L): CB 42.083 42.083 43.470 -1.387 RESID 61 (L): H 6.541 6.541 6.935 -0.394 RESID 62 (A): N 131.106 131.106 125.457 5.649 RESID 62 (A): HA 4.644 4.644 4.522 0.122 RESID 62 (A): CA 50.478 50.478 51.114 -0.636 RESID 62 (A): CB 23.434 23.434 21.721 1.712 RESID 62 (A): H 8.993 8.993 7.579 1.414 RESID 63 (A): N 118.796 118.796 121.775 -2.979 RESID 63 (A): HA 5.633 5.633 4.908 0.725 RESID 63 (A): CA 51.143 51.143 51.973 -0.830 RESID 63 (A): CB 22.490 22.490 20.816 1.674 RESID 63 (A): H 8.139 8.139 8.340 -0.201 RESID 64 (E): N 116.715 116.715 123.892 -7.177 RESID 64 (E): HA 4.902 4.902 4.907 -0.005 RESID 64 (E): CA 53.009 53.009 53.136 -0.128 RESID 64 (E): CB 32.619 32.619 31.375 1.244 RESID 64 (E): H 8.563 8.563 8.186 0.377 RESID 65 (P): HA 5.486 5.486 4.404 1.082 RESID 65 (P): CA 62.878 62.878 63.171 -0.293 RESID 65 (P): CB 32.606 32.606 32.456 0.150 N HA C CA CB H RESID 3 (A): 0.697 -0.074 ----- 0.899 0.955 -0.066 RESID 4 (R): -2.675 -0.292 ----- 1.378 0.018 0.694 RESID 5 (F): -0.282 0.672 ----- -0.213 0.327 0.952 RESID 6 (C): -2.393 0.254 ----- -4.293 9.366 0.472 RESID 7 (V): 8.559 -0.465 ----- 1.129 -1.981 0.361 RESID 8 (Y): 0.179 0.382 ----- 0.688 -0.670 0.471 RESID 9 (Y): -2.949 0.495 ----- -0.076 1.872 1.561 RESID 10 (D): -0.047 0.211 ----- 0.093 -3.618 0.371 RESID 11 (G): 6.180 ----- ----- -2.467 ----- 0.339 RESID 12 (H): -7.412 -0.088 ----- 1.287 -1.310 0.306 RESID 13 (L): -0.628 0.546 ----- -2.464 -0.249 -0.462 RESID 14 (P): ----- -0.634 ----- 1.197 0.091 ----- RESID 15 (A): -6.608 -0.105 ----- 0.710 0.399 0.054 RESID 16 (T): -6.693 0.147 ----- -0.498 0.751 -0.381 RESID 17 (R): -0.572 0.492 ----- -1.315 -0.913 0.322 RESID 18 (V): -1.113 0.055 ----- 0.296 1.285 -0.135 RESID 19 (L): 2.501 -0.486 ----- 1.757 -0.757 0.172 RESID 20 (L): -2.093 0.256 ----- -0.335 -0.237 1.013 RESID 21 (M): 2.233 -0.150 ----- 1.362 0.741 -0.530 RESID 22 (Y): 3.127 0.188 ----- -0.287 0.133 -0.081 RESID 23 (V): -0.262 -0.059 ----- 0.288 2.247 0.685 RESID 24 (R): 1.175 -0.428 ----- 0.467 -1.119 0.129 RESID 25 (I): 1.563 -0.354 ----- 3.492 1.746 -0.040 RESID 26 (G): 5.174 ----- ----- -0.895 ----- 1.150 RESID 27 (T): -3.614 0.314 ----- -0.160 2.385 0.278 RESID 28 (T): -7.157 0.803 ----- -2.257 2.663 -0.469 RESID 29 (A): -6.793 -0.056 ----- 0.676 2.535 0.249 RESID 30 (T): 1.819 0.001 ----- 0.879 -1.405 0.194 RESID 31 (I): 1.192 -0.082 ----- -0.676 -0.525 0.070 RESID 32 (T): -2.713 0.145 ----- -0.688 0.450 -0.141 RESID 33 (A): 0.144 -0.099 ----- 0.056 1.417 0.534 RESID 34 (R): -3.141 -0.214 ----- 0.135 -0.864 0.011 RESID 35 (G): 0.806 ----- ----- 0.069 ----- 0.128 RESID 36 (H): 0.685 -0.137 ----- -0.371 -0.837 0.183 RESID 37 (E): -0.934 0.239 ----- 0.622 0.892 -0.039 RESID 38 (F): -2.289 -0.128 ----- 0.914 0.638 0.141 RESID 39 (E): -0.904 0.593 ----- -0.034 -0.566 -0.526 RESID 40 (V): -1.701 0.429 ----- -0.168 -0.026 1.236 RESID 41 (E): -1.197 0.001 ----- -0.861 -0.049 -0.552 RESID 42 (A): 4.598 0.035 ----- -0.842 -1.872 -0.259 RESID 43 (K): 3.148 -0.472 ----- 3.265 1.209 0.356 RESID 44 (D): -5.510 -0.289 ----- -0.419 -0.015 -0.104 RESID 45 (Q): -2.546 0.194 ----- -0.296 -0.724 -0.027 RESID 46 (N): -2.141 -0.188 ----- 2.241 -0.014 0.843 RESID 47 (C): -10.411 -0.234 ----- -3.396 7.249 0.541 RESID 48 (K): -8.326 -0.426 ----- 2.086 -2.502 -0.448 RESID 49 (V): 6.569 -0.431 ----- 1.908 -0.382 0.422 RESID 50 (I): 6.252 -0.333 ----- -0.364 -0.044 1.063 RESID 51 (L): 0.067 -0.170 ----- -0.119 -3.712 0.493 RESID 52 (T): 0.277 -0.287 ----- 1.786 -0.423 0.167 RESID 53 (N): -2.637 -0.267 ----- 0.559 0.066 0.230 RESID 54 (G): -1.561 ----- ----- -0.128 ----- -0.595 RESID 55 (K): 0.267 -0.307 ----- 0.672 -1.695 -0.036 RESID 56 (Q): -3.223 0.006 ----- -0.383 -0.188 -0.155 RESID 57 (A): 4.058 0.208 ----- -0.998 0.337 0.337 RESID 58 (P): ----- -0.096 ----- 0.320 -0.604 ----- RESID 59 (D): 3.846 -0.334 ----- 1.097 -0.427 0.114 RESID 60 (W): -2.932 -0.369 ----- -0.483 0.747 -0.488 RESID 61 (L): 1.948 0.474 ----- 1.797 -1.387 -0.394 RESID 62 (A): 5.649 0.122 ----- -0.636 1.712 1.414 RESID 63 (A): -2.979 0.725 ----- -0.830 1.674 -0.201 RESID 64 (E): -7.177 -0.005 ----- -0.128 1.244 0.377 RESID 65 (P): ----- 1.082 ----- -0.293 0.150 ----- DATA CS_STAT_INFO N RMS: 4.017 ppm Count: 60 Average Difference: 0.682 +/- 3.992 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 68 Average Difference: -0.035 +/- 0.370 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: 1.348 ppm Count: 64 Average Difference: -0.114 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 2.016 ppm Count: 60 Average Difference: -0.261 +/- 2.016 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 60 Average Difference: -0.205 +/- 0.502 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.545 -0.159 RESID 2 (P): CA 62.756 62.756 62.230 0.526 RESID 2 (P): CB 32.034 32.034 32.399 -0.365 RESID 3 (A): N 124.343 124.343 122.721 1.622 RESID 3 (A): HA 4.306 4.306 4.265 0.041 RESID 3 (A): CA 52.756 52.756 52.504 0.252 RESID 3 (A): CB 19.935 19.935 19.503 0.432 RESID 3 (A): H 8.192 8.192 8.280 -0.088 RESID 4 (R): N 119.928 119.928 119.668 0.260 RESID 4 (R): HA 4.323 4.323 4.664 -0.341 RESID 4 (R): CA 56.231 56.231 55.171 1.060 RESID 4 (R): CB 33.629 33.629 33.587 0.042 RESID 4 (R): H 9.195 9.195 8.380 0.815 RESID 5 (F): N 119.084 119.084 117.961 1.123 RESID 5 (F): HA 5.321 5.321 4.751 0.570 RESID 5 (F): CA 56.914 56.914 56.998 -0.084 RESID 5 (F): CB 43.554 43.554 43.372 0.182 RESID 5 (F): H 9.242 9.242 8.298 0.944 RESID 6 (C): N 116.173 116.173 118.517 -2.344 RESID 6 (C): HA 5.281 5.281 5.097 0.184 RESID 6 (C): CA 54.262 54.262 58.151 -3.889 RESID 6 (C): CB 39.730 39.730 29.714 10.016 RESID 6 (C): H 9.204 9.204 8.560 0.644 RESID 7 (V): N 126.228 126.228 118.330 7.898 RESID 7 (V): HA 4.314 4.314 4.777 -0.463 RESID 7 (V): CA 60.665 60.665 59.007 1.658 RESID 7 (V): CB 32.359 32.359 34.361 -2.002 RESID 7 (V): H 9.474 9.474 8.698 0.776 RESID 8 (Y): N 123.478 123.478 123.280 0.198 RESID 8 (Y): HA 5.120 5.120 4.817 0.303 RESID 8 (Y): CA 57.174 57.174 56.512 0.662 RESID 8 (Y): CB 40.918 40.918 42.023 -1.105 RESID 8 (Y): H 8.195 8.195 7.744 0.451 RESID 9 (Y): N 119.745 119.745 122.648 -2.903 RESID 9 (Y): HA 5.209 5.209 4.776 0.433 RESID 9 (Y): CA 56.930 56.930 56.926 0.004 RESID 9 (Y): CB 44.026 44.026 42.319 1.707 RESID 9 (Y): H 9.410 9.410 7.781 1.629 RESID 10 (D): N 118.515 118.515 119.191 -0.676 RESID 10 (D): HA 5.203 5.203 4.988 0.215 RESID 10 (D): CA 52.879 52.879 52.901 -0.022 RESID 10 (D): CB 41.522 41.522 45.321 -3.799 RESID 10 (D): H 8.948 8.948 8.466 0.482 RESID 11 (G): N 114.853 114.853 108.782 6.071 RESID 11 (G): CA 44.213 44.213 46.596 -2.383 RESID 11 (G): H 9.014 9.014 8.632 0.382 RESID 12 (H): N 114.423 114.423 121.781 -7.358 RESID 12 (H): HA 4.415 4.415 4.516 -0.101 RESID 12 (H): CA 56.572 56.572 54.759 1.813 RESID 12 (H): CB 32.017 32.017 33.525 -1.508 RESID 12 (H): H 8.133 8.133 7.865 0.268 RESID 13 (L): N 123.763 123.763 124.093 -0.330 RESID 13 (L): HA 4.777 4.777 4.249 0.528 RESID 13 (L): CA 52.049 52.049 54.481 -2.432 RESID 13 (L): CB 41.569 41.569 42.250 -0.681 RESID 13 (L): H 8.385 8.385 8.390 -0.005 RESID 14 (P): HA 3.707 3.707 4.353 -0.646 RESID 14 (P): CA 65.579 65.579 64.359 1.220 RESID 14 (P): CB 31.895 31.895 31.756 0.139 RESID 15 (A): N 115.114 115.114 121.287 -6.173 RESID 15 (A): HA 4.149 4.149 4.242 -0.093 RESID 15 (A): CA 54.628 54.628 54.026 0.602 RESID 15 (A): CB 19.577 19.577 19.376 0.201 RESID 15 (A): H 8.162 8.162 8.197 -0.035 RESID 16 (T): N 102.057 102.057 112.369 -10.312 RESID 16 (T): HA 4.553 4.553 4.503 0.050 RESID 16 (T): CA 60.331 60.331 61.187 -0.856 RESID 16 (T): CB 70.574 70.574 69.725 0.849 RESID 16 (T): H 7.153 7.153 7.663 -0.510 RESID 17 (R): N 122.509 122.509 123.548 -1.039 RESID 17 (R): HA 4.716 4.716 4.329 0.387 RESID 17 (R): CA 56.296 56.296 57.920 -1.624 RESID 17 (R): CB 30.021 30.021 31.044 -1.023 RESID 17 (R): H 7.901 7.901 7.563 0.338 RESID 18 (V): N 122.027 122.027 122.771 -0.744 RESID 18 (V): HA 4.293 4.293 4.288 0.005 RESID 18 (V): CA 61.462 61.462 61.569 -0.107 RESID 18 (V): CB 35.247 35.247 34.388 0.859 RESID 18 (V): H 8.568 8.568 8.710 -0.142 RESID 19 (L): N 130.327 130.327 127.399 2.928 RESID 19 (L): HA 3.718 3.718 3.678 0.040 RESID 19 (L): CA 57.467 57.467 55.266 2.201 RESID 19 (L): CB 41.862 41.862 42.461 -0.599 RESID 19 (L): H 8.670 8.670 8.448 0.222 RESID 20 (L): N 126.389 126.389 128.271 -1.882 RESID 20 (L): HA 4.588 4.588 4.249 0.339 RESID 20 (L): CA 55.873 55.873 56.313 -0.440 RESID 20 (L): CB 42.513 42.513 42.624 -0.112 RESID 20 (L): H 9.236 9.236 8.041 1.195 RESID 21 (M): N 114.450 114.450 112.012 2.438 RESID 21 (M): HA 4.423 4.423 4.526 -0.103 RESID 21 (M): CA 56.214 56.214 54.928 1.286 RESID 21 (M): CB 36.964 36.964 36.367 0.597 RESID 21 (M): H 7.022 7.022 7.474 -0.452 RESID 22 (Y): N 123.123 123.123 120.162 2.961 RESID 22 (Y): HA 4.777 4.777 4.608 0.169 RESID 22 (Y): CA 57.988 57.988 58.344 -0.356 RESID 22 (Y): CB 39.356 39.356 39.139 0.216 RESID 22 (Y): H 8.515 8.515 8.612 -0.097 RESID 23 (V): N 123.811 123.811 126.006 -2.195 RESID 23 (V): HA 4.371 4.371 4.373 -0.002 RESID 23 (V): CA 61.503 61.503 61.058 0.445 RESID 23 (V): CB 35.418 35.418 32.947 2.471 RESID 23 (V): H 9.417 9.417 8.789 0.628 RESID 24 (R): N 129.194 129.194 128.144 1.050 RESID 24 (R): HA 3.885 3.885 4.301 -0.416 RESID 24 (R): CA 56.784 56.784 56.241 0.543 RESID 24 (R): CB 30.178 30.178 31.279 -1.101 RESID 24 (R): H 8.892 8.892 8.775 0.117 RESID 25 (I): N 128.158 128.158 126.434 1.724 RESID 25 (I): HA 3.655 3.655 4.021 -0.366 RESID 25 (I): CA 64.879 64.879 61.343 3.536 RESID 25 (I): CB 37.154 37.154 35.439 1.715 RESID 25 (I): H 8.312 8.312 8.349 -0.037 RESID 26 (G): N 115.464 115.464 110.680 4.784 RESID 26 (G): CA 44.352 44.352 45.359 -1.007 RESID 26 (G): H 9.389 9.389 8.268 1.121 RESID 27 (T): N 111.341 111.341 114.647 -3.306 RESID 27 (T): HA 4.926 4.926 4.570 0.356 RESID 27 (T): CA 60.299 60.299 60.948 -0.649 RESID 27 (T): CB 72.194 72.194 70.314 1.881 RESID 27 (T): H 7.877 7.877 7.542 0.335 RESID 28 (T): N 108.952 108.952 116.109 -7.157 RESID 28 (T): HA 5.353 5.353 4.553 0.800 RESID 28 (T): CA 59.143 59.143 61.207 -2.064 RESID 28 (T): CB 71.706 71.706 69.051 2.655 RESID 28 (T): H 7.732 7.732 8.236 -0.504 RESID 29 (A): N 122.383 122.383 128.651 -6.268 RESID 29 (A): HA 4.621 4.621 4.605 0.016 RESID 29 (A): CA 51.796 51.796 51.039 0.757 RESID 29 (A): CB 24.556 24.556 21.447 3.109 RESID 29 (A): H 8.634 8.634 8.238 0.396 RESID 30 (T): N 115.881 115.881 113.812 2.069 RESID 30 (T): HA 4.885 4.885 5.128 -0.243 RESID 30 (T): CA 62.300 62.300 61.011 1.289 RESID 30 (T): CB 69.265 69.265 70.921 -1.656 RESID 30 (T): H 8.317 8.317 8.053 0.264 RESID 31 (I): N 126.005 126.005 123.953 2.052 RESID 31 (I): HA 4.388 4.388 4.392 -0.004 RESID 31 (I): CA 59.562 59.562 60.523 -0.961 RESID 31 (I): CB 40.634 40.634 41.176 -0.542 RESID 31 (I): H 9.166 9.166 9.026 0.140 RESID 32 (T): N 120.162 120.162 121.837 -1.675 RESID 32 (T): HA 5.300 5.300 5.282 0.018 RESID 32 (T): CA 60.885 60.885 60.492 0.393 RESID 32 (T): CB 69.867 69.867 69.076 0.790 RESID 32 (T): H 8.441 8.441 8.542 -0.101 RESID 33 (A): N 127.525 127.525 127.702 -0.177 RESID 33 (A): HA 4.644 4.644 4.754 -0.110 RESID 33 (A): CA 51.975 51.975 51.889 0.086 RESID 33 (A): CB 22.897 22.897 21.758 1.139 RESID 33 (A): H 9.130 9.130 8.980 0.149 RESID 34 (R): N 118.330 118.330 121.745 -3.415 RESID 34 (R): HA 3.814 3.814 3.935 -0.121 RESID 34 (R): CA 57.028 57.028 56.409 0.619 RESID 34 (R): CB 27.337 27.337 28.408 -1.071 RESID 34 (R): H 9.232 9.232 9.197 0.035 RESID 35 (G): N 104.002 104.002 102.077 1.925 RESID 35 (G): CA 45.368 45.368 45.387 -0.019 RESID 35 (G): H 8.642 8.642 8.540 0.102 RESID 36 (H): N 119.875 119.875 118.826 1.049 RESID 36 (H): HA 4.703 4.703 4.628 0.075 RESID 36 (H): CA 54.376 54.376 54.542 -0.166 RESID 36 (H): CB 32.880 32.880 32.687 0.193 RESID 36 (H): H 8.188 8.188 7.992 0.196 RESID 37 (E): N 119.578 119.578 123.130 -3.552 RESID 37 (E): HA 5.018 5.018 4.866 0.152 RESID 37 (E): CA 55.092 55.092 55.532 -0.440 RESID 37 (E): CB 31.863 31.863 30.777 1.086 RESID 37 (E): H 7.991 7.991 8.646 -0.655 RESID 38 (F): N 121.593 121.593 124.521 -2.928 RESID 38 (F): HA 4.755 4.755 4.763 -0.008 RESID 38 (F): CA 56.442 56.442 56.341 0.101 RESID 38 (F): CB 41.569 41.569 41.060 0.509 RESID 38 (F): H 9.149 9.149 9.085 0.064 RESID 39 (E): N 125.332 125.332 125.897 -0.565 RESID 39 (E): HA 5.186 5.186 4.720 0.466 RESID 39 (E): CA 55.531 55.531 55.023 0.508 RESID 39 (E): CB 30.309 30.309 30.934 -0.625 RESID 39 (E): H 8.539 8.539 9.042 -0.503 RESID 40 (V): N 120.623 120.623 120.696 -0.073 RESID 40 (V): HA 5.396 5.396 4.913 0.483 RESID 40 (V): CA 58.517 58.517 58.918 -0.401 RESID 40 (V): CB 34.287 34.287 33.698 0.589 RESID 40 (V): H 8.773 8.773 7.608 1.165 RESID 41 (E): N 118.742 118.742 120.478 -1.736 RESID 41 (E): HA 4.553 4.553 4.509 0.044 RESID 41 (E): CA 54.359 54.359 55.364 -1.005 RESID 41 (E): CB 32.408 32.408 32.158 0.250 RESID 41 (E): H 7.973 7.973 8.502 -0.529 RESID 42 (A): N 132.540 132.540 128.629 3.911 RESID 42 (A): HA 4.662 4.662 4.557 0.105 RESID 42 (A): CA 50.446 50.446 51.561 -1.115 RESID 42 (A): CB 18.015 18.015 19.707 -1.692 RESID 42 (A): H 8.181 8.181 8.471 -0.290 RESID 43 (K): N 125.936 125.936 121.871 4.065 RESID 43 (K): HA 3.955 3.955 4.512 -0.557 RESID 43 (K): CA 59.648 59.648 56.586 3.062 RESID 43 (K): CB 34.670 34.670 33.472 1.198 RESID 43 (K): H 9.029 9.029 8.831 0.198 RESID 44 (D): N 110.443 110.443 116.013 -5.570 RESID 44 (D): HA 4.338 4.338 4.613 -0.275 RESID 44 (D): CA 53.074 53.074 53.421 -0.347 RESID 44 (D): CB 41.337 41.337 41.264 0.073 RESID 44 (D): H 7.463 7.463 7.567 -0.104 RESID 45 (Q): N 112.575 112.575 114.821 -2.246 RESID 45 (Q): HA 4.064 4.064 3.876 0.188 RESID 45 (Q): CA 57.663 57.663 58.080 -0.417 RESID 45 (Q): CB 28.047 28.047 28.637 -0.590 RESID 45 (Q): H 8.370 8.370 8.395 -0.025 RESID 46 (N): N 117.659 117.659 119.625 -1.966 RESID 46 (N): HA 4.536 4.536 4.753 -0.217 RESID 46 (N): CA 55.271 55.271 52.965 2.306 RESID 46 (N): CB 38.046 38.046 37.224 0.822 RESID 46 (N): H 8.704 8.704 7.935 0.769 RESID 47 (C): N 112.520 112.520 121.196 -8.676 RESID 47 (C): HA 4.397 4.397 4.588 -0.191 RESID 47 (C): CA 55.075 55.075 58.660 -3.585 RESID 47 (C): CB 36.199 36.199 28.883 7.316 RESID 47 (C): H 8.486 8.486 7.990 0.496 RESID 48 (K): N 116.117 116.117 124.473 -8.356 RESID 48 (K): HA 4.130 4.130 4.572 -0.442 RESID 48 (K): CA 56.865 56.865 54.815 2.050 RESID 48 (K): CB 32.180 32.180 34.701 -2.521 RESID 48 (K): H 7.970 7.970 8.413 -0.443 RESID 49 (V): N 126.872 126.872 120.253 6.619 RESID 49 (V): HA 3.632 3.632 4.038 -0.406 RESID 49 (V): CA 64.782 64.782 62.883 1.899 RESID 49 (V): CB 30.317 30.317 30.609 -0.292 RESID 49 (V): H 8.951 8.951 8.545 0.406 RESID 50 (I): N 132.487 132.487 126.202 6.285 RESID 50 (I): HA 4.135 4.135 4.456 -0.321 RESID 50 (I): CA 60.535 60.535 60.830 -0.295 RESID 50 (I): CB 41.659 41.659 41.723 -0.064 RESID 50 (I): H 8.666 8.666 7.612 1.054 RESID 51 (L): N 125.179 125.179 124.851 0.328 RESID 51 (L): HA 5.250 5.250 5.436 -0.186 RESID 51 (L): CA 53.245 53.245 53.285 -0.040 RESID 51 (L): CB 41.146 41.146 44.722 -3.576 RESID 51 (L): H 8.789 8.789 8.298 0.491 RESID 52 (T): N 115.511 115.511 116.246 -0.735 RESID 52 (T): HA 4.079 4.079 4.304 -0.225 RESID 52 (T): CA 63.822 63.822 62.992 0.830 RESID 52 (T): CB 68.335 68.335 68.764 -0.429 RESID 52 (T): H 8.528 8.528 8.351 0.177 RESID 53 (N): N 116.941 116.941 119.537 -2.596 RESID 53 (N): HA 4.514 4.514 4.768 -0.254 RESID 53 (N): CA 52.740 52.740 52.079 0.661 RESID 53 (N): CB 37.314 37.314 37.142 0.172 RESID 53 (N): H 8.149 8.149 7.899 0.250 RESID 54 (G): N 106.580 106.580 108.604 -2.024 RESID 54 (G): CA 45.735 45.735 45.773 -0.038 RESID 54 (G): H 7.949 7.949 8.484 -0.535 RESID 55 (K): N 120.679 120.679 120.812 -0.133 RESID 55 (K): HA 4.251 4.251 4.504 -0.253 RESID 55 (K): CA 55.848 55.848 55.140 0.708 RESID 55 (K): CB 32.595 32.595 34.012 -1.417 RESID 55 (K): H 7.806 7.806 7.960 -0.154 RESID 56 (Q): N 119.471 119.471 122.976 -3.505 RESID 56 (Q): HA 4.114 4.114 4.125 -0.011 RESID 56 (Q): CA 55.865 55.865 56.143 -0.278 RESID 56 (Q): CB 29.228 29.228 29.571 -0.343 RESID 56 (Q): H 8.241 8.241 8.366 -0.125 RESID 57 (A): N 129.241 129.241 125.423 3.818 RESID 57 (A): HA 4.136 4.136 4.013 0.123 RESID 57 (A): CA 50.210 50.210 51.348 -1.138 RESID 57 (A): CB 18.056 18.056 17.730 0.326 RESID 57 (A): H 8.667 8.667 8.347 0.320 RESID 58 (P): HA 4.181 4.181 4.311 -0.130 RESID 58 (P): CA 62.162 62.162 61.861 0.301 RESID 58 (P): CB 31.226 31.226 31.871 -0.645 RESID 59 (D): N 120.839 120.839 116.991 3.848 RESID 59 (D): HA 4.151 4.151 4.505 -0.354 RESID 59 (D): CA 56.483 56.483 55.344 1.139 RESID 59 (D): CB 40.568 40.568 40.986 -0.418 RESID 59 (D): H 8.576 8.576 8.498 0.078 RESID 60 (W): N 114.095 114.095 116.966 -2.871 RESID 60 (W): HA 4.460 4.460 4.862 -0.402 RESID 60 (W): CA 54.579 54.579 55.085 -0.506 RESID 60 (W): CB 29.366 29.366 28.690 0.676 RESID 60 (W): H 6.701 6.701 7.214 -0.513 RESID 61 (L): N 123.142 123.142 121.238 1.904 RESID 61 (L): HA 4.743 4.743 4.273 0.470 RESID 61 (L): CA 54.839 54.839 53.078 1.761 RESID 61 (L): CB 42.083 42.083 43.328 -1.245 RESID 61 (L): H 6.541 6.541 6.955 -0.414 RESID 62 (A): N 131.106 131.106 125.258 5.848 RESID 62 (A): HA 4.644 4.644 4.455 0.189 RESID 62 (A): CA 50.478 50.478 51.146 -0.668 RESID 62 (A): CB 23.434 23.434 22.116 1.318 RESID 62 (A): H 8.993 8.993 7.680 1.313 RESID 63 (A): N 118.796 118.796 120.981 -2.185 RESID 63 (A): HA 5.633 5.633 4.799 0.834 RESID 63 (A): CA 51.143 51.143 52.115 -0.972 RESID 63 (A): CB 22.490 22.490 21.217 1.273 RESID 63 (A): H 8.139 8.139 8.201 -0.062 RESID 64 (E): N 116.715 116.715 123.830 -7.115 RESID 64 (E): HA 4.902 4.902 4.857 0.045 RESID 64 (E): CA 53.009 53.009 53.332 -0.323 RESID 64 (E): CB 32.619 32.619 31.306 1.312 RESID 64 (E): H 8.563 8.563 8.323 0.240 RESID 65 (P): HA 5.486 5.486 4.409 1.077 RESID 65 (P): CA 62.878 62.878 63.208 -0.330 RESID 65 (P): CB 32.606 32.606 32.483 0.123 N HA C CA CB H RESID 3 (A): 1.622 0.041 ----- 0.252 0.432 -0.088 RESID 4 (R): 0.260 -0.341 ----- 1.060 0.042 0.815 RESID 5 (F): 1.123 0.570 ----- -0.084 0.182 0.944 RESID 6 (C): -2.344 0.184 ----- -3.889 10.016 0.644 RESID 7 (V): 7.898 -0.463 ----- 1.658 -2.002 0.776 RESID 8 (Y): 0.198 0.303 ----- 0.662 -1.105 0.451 RESID 9 (Y): -2.903 0.433 ----- 0.004 1.707 1.629 RESID 10 (D): -0.676 0.215 ----- -0.022 -3.799 0.482 RESID 11 (G): 6.071 ----- ----- -2.383 ----- 0.382 RESID 12 (H): -7.358 -0.101 ----- 1.813 -1.508 0.268 RESID 13 (L): -0.330 0.528 ----- -2.432 -0.681 -0.005 RESID 14 (P): ----- -0.646 ----- 1.220 0.139 ----- RESID 15 (A): -6.173 -0.093 ----- 0.602 0.201 -0.035 RESID 16 (T): -10.312 0.050 ----- -0.856 0.849 -0.510 RESID 17 (R): -1.039 0.387 ----- -1.624 -1.023 0.338 RESID 18 (V): -0.744 0.005 ----- -0.107 0.859 -0.142 RESID 19 (L): 2.928 0.040 ----- 2.201 -0.599 0.222 RESID 20 (L): -1.882 0.339 ----- -0.440 -0.112 1.195 RESID 21 (M): 2.438 -0.103 ----- 1.286 0.597 -0.452 RESID 22 (Y): 2.961 0.169 ----- -0.356 0.216 -0.097 RESID 23 (V): -2.195 -0.002 ----- 0.445 2.471 0.628 RESID 24 (R): 1.050 -0.416 ----- 0.543 -1.101 0.117 RESID 25 (I): 1.724 -0.366 ----- 3.536 1.715 -0.037 RESID 26 (G): 4.784 ----- ----- -1.007 ----- 1.121 RESID 27 (T): -3.306 0.356 ----- -0.649 1.881 0.335 RESID 28 (T): -7.157 0.800 ----- -2.064 2.655 -0.504 RESID 29 (A): -6.268 0.016 ----- 0.757 3.109 0.396 RESID 30 (T): 2.069 -0.243 ----- 1.289 -1.656 0.264 RESID 31 (I): 2.052 -0.004 ----- -0.961 -0.542 0.140 RESID 32 (T): -1.675 0.018 ----- 0.393 0.790 -0.101 RESID 33 (A): -0.177 -0.110 ----- 0.086 1.139 0.149 RESID 34 (R): -3.415 -0.121 ----- 0.619 -1.071 0.035 RESID 35 (G): 1.925 ----- ----- -0.019 ----- 0.102 RESID 36 (H): 1.049 0.075 ----- -0.166 0.193 0.196 RESID 37 (E): -3.552 0.152 ----- -0.440 1.086 -0.655 RESID 38 (F): -2.928 -0.008 ----- 0.101 0.509 0.064 RESID 39 (E): -0.565 0.466 ----- 0.508 -0.625 -0.503 RESID 40 (V): -0.073 0.483 ----- -0.401 0.589 1.165 RESID 41 (E): -1.736 0.044 ----- -1.005 0.250 -0.529 RESID 42 (A): 3.911 0.105 ----- -1.115 -1.692 -0.290 RESID 43 (K): 4.065 -0.557 ----- 3.062 1.198 0.198 RESID 44 (D): -5.570 -0.275 ----- -0.347 0.073 -0.104 RESID 45 (Q): -2.246 0.188 ----- -0.417 -0.590 -0.025 RESID 46 (N): -1.966 -0.217 ----- 2.306 0.822 0.769 RESID 47 (C): -8.676 -0.191 ----- -3.585 7.316 0.496 RESID 48 (K): -8.356 -0.442 ----- 2.050 -2.521 -0.443 RESID 49 (V): 6.619 -0.406 ----- 1.899 -0.292 0.406 RESID 50 (I): 6.285 -0.321 ----- -0.295 -0.064 1.054 RESID 51 (L): 0.328 -0.186 ----- -0.040 -3.576 0.491 RESID 52 (T): -0.735 -0.225 ----- 0.830 -0.429 0.177 RESID 53 (N): -2.596 -0.254 ----- 0.661 0.172 0.250 RESID 54 (G): -2.024 ----- ----- -0.038 ----- -0.535 RESID 55 (K): -0.133 -0.253 ----- 0.708 -1.417 -0.154 RESID 56 (Q): -3.505 -0.011 ----- -0.278 -0.343 -0.125 RESID 57 (A): 3.818 0.123 ----- -1.138 0.326 0.320 RESID 58 (P): ----- -0.130 ----- 0.301 -0.645 ----- RESID 59 (D): 3.848 -0.354 ----- 1.139 -0.418 0.078 RESID 60 (W): -2.871 -0.402 ----- -0.506 0.676 -0.513 RESID 61 (L): 1.904 0.470 ----- 1.761 -1.245 -0.414 RESID 62 (A): 5.848 0.189 ----- -0.668 1.318 1.313 RESID 63 (A): -2.185 0.834 ----- -0.972 1.273 -0.062 RESID 64 (E): -7.115 0.045 ----- -0.323 1.312 0.240 RESID 65 (P): ----- 1.077 ----- -0.330 0.123 ----- DATA CS_STAT_INFO N RMS: 4.052 ppm Count: 60 Average Difference: 0.633 +/- 4.036 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 68 Average Difference: -0.043 +/- 0.357 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: 1.353 ppm Count: 64 Average Difference: -0.083 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 2.067 ppm Count: 60 Average Difference: -0.280 +/- 2.066 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 60 Average Difference: -0.205 +/- 0.514 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.433 -0.047 RESID 2 (P): CA 62.756 62.756 62.722 0.034 RESID 2 (P): CB 32.034 32.034 31.965 0.069 RESID 3 (A): N 124.343 124.343 127.785 -3.442 RESID 3 (A): HA 4.306 4.306 4.208 0.098 RESID 3 (A): CA 52.756 52.756 52.431 0.325 RESID 3 (A): CB 19.935 19.935 19.151 0.784 RESID 3 (A): H 8.192 8.192 8.321 -0.129 RESID 4 (R): N 119.928 119.928 122.384 -2.456 RESID 4 (R): HA 4.323 4.323 4.611 -0.288 RESID 4 (R): CA 56.231 56.231 54.339 1.892 RESID 4 (R): CB 33.629 33.629 33.393 0.236 RESID 4 (R): H 9.195 9.195 8.206 0.989 RESID 5 (F): N 119.084 119.084 117.762 1.322 RESID 5 (F): HA 5.321 5.321 4.744 0.577 RESID 5 (F): CA 56.914 56.914 57.601 -0.687 RESID 5 (F): CB 43.554 43.554 43.467 0.087 RESID 5 (F): H 9.242 9.242 8.529 0.713 RESID 6 (C): N 116.173 116.173 117.433 -1.260 RESID 6 (C): HA 5.281 5.281 5.023 0.258 RESID 6 (C): CA 54.262 54.262 57.897 -3.635 RESID 6 (C): CB 39.730 39.730 31.438 8.292 RESID 6 (C): H 9.204 9.204 8.582 0.622 RESID 7 (V): N 126.228 126.228 115.014 11.214 RESID 7 (V): HA 4.314 4.314 4.644 -0.330 RESID 7 (V): CA 60.665 60.665 59.556 1.109 RESID 7 (V): CB 32.359 32.359 34.303 -1.944 RESID 7 (V): H 9.474 9.474 8.605 0.869 RESID 8 (Y): N 123.478 123.478 121.253 2.225 RESID 8 (Y): HA 5.120 5.120 4.733 0.387 RESID 8 (Y): CA 57.174 57.174 56.380 0.794 RESID 8 (Y): CB 40.918 40.918 42.642 -1.724 RESID 8 (Y): H 8.195 8.195 7.653 0.542 RESID 9 (Y): N 119.745 119.745 119.597 0.148 RESID 9 (Y): HA 5.209 5.209 4.818 0.391 RESID 9 (Y): CA 56.930 56.930 57.041 -0.111 RESID 9 (Y): CB 44.026 44.026 42.792 1.234 RESID 9 (Y): H 9.410 9.410 7.713 1.697 RESID 10 (D): N 118.515 118.515 119.000 -0.485 RESID 10 (D): HA 5.203 5.203 5.121 0.082 RESID 10 (D): CA 52.879 52.879 52.877 0.002 RESID 10 (D): CB 41.522 41.522 45.132 -3.610 RESID 10 (D): H 8.948 8.948 8.440 0.508 RESID 11 (G): N 114.853 114.853 108.842 6.011 RESID 11 (G): CA 44.213 44.213 46.809 -2.596 RESID 11 (G): H 9.014 9.014 8.889 0.125 RESID 12 (H): N 114.423 114.423 123.373 -8.950 RESID 12 (H): HA 4.415 4.415 4.454 -0.039 RESID 12 (H): CA 56.572 56.572 54.881 1.691 RESID 12 (H): CB 32.017 32.017 32.455 -0.438 RESID 12 (H): H 8.133 8.133 8.107 0.026 RESID 13 (L): N 123.763 123.763 125.287 -1.524 RESID 13 (L): HA 4.777 4.777 4.246 0.531 RESID 13 (L): CA 52.049 52.049 54.360 -2.311 RESID 13 (L): CB 41.569 41.569 42.494 -0.925 RESID 13 (L): H 8.385 8.385 8.772 -0.387 RESID 14 (P): HA 3.707 3.707 4.147 -0.440 RESID 14 (P): CA 65.579 65.579 64.388 1.191 RESID 14 (P): CB 31.895 31.895 31.562 0.333 RESID 15 (A): N 115.114 115.114 121.695 -6.581 RESID 15 (A): HA 4.149 4.149 4.179 -0.030 RESID 15 (A): CA 54.628 54.628 53.850 0.778 RESID 15 (A): CB 19.577 19.577 19.102 0.475 RESID 15 (A): H 8.162 8.162 8.158 0.004 RESID 16 (T): N 102.057 102.057 110.198 -8.141 RESID 16 (T): HA 4.553 4.553 4.389 0.164 RESID 16 (T): CA 60.331 60.331 60.904 -0.573 RESID 16 (T): CB 70.574 70.574 69.528 1.046 RESID 16 (T): H 7.153 7.153 7.457 -0.304 RESID 17 (R): N 122.509 122.509 122.040 0.469 RESID 17 (R): HA 4.716 4.716 3.973 0.743 RESID 17 (R): CA 56.296 56.296 57.241 -0.945 RESID 17 (R): CB 30.021 30.021 30.749 -0.728 RESID 17 (R): H 7.901 7.901 7.517 0.384 RESID 18 (V): N 122.027 122.027 121.822 0.205 RESID 18 (V): HA 4.293 4.293 4.288 0.005 RESID 18 (V): CA 61.462 61.462 61.463 -0.001 RESID 18 (V): CB 35.247 35.247 34.524 0.723 RESID 18 (V): H 8.568 8.568 8.667 -0.099 RESID 19 (L): N 130.327 130.327 126.334 3.993 RESID 19 (L): HA 3.718 3.718 4.396 -0.678 RESID 19 (L): CA 57.467 57.467 55.022 2.445 RESID 19 (L): CB 41.862 41.862 42.798 -0.936 RESID 19 (L): H 8.670 8.670 8.557 0.113 RESID 20 (L): N 126.389 126.389 128.172 -1.783 RESID 20 (L): HA 4.588 4.588 4.331 0.257 RESID 20 (L): CA 55.873 55.873 56.477 -0.604 RESID 20 (L): CB 42.513 42.513 42.707 -0.194 RESID 20 (L): H 9.236 9.236 8.243 0.993 RESID 21 (M): N 114.450 114.450 111.797 2.653 RESID 21 (M): HA 4.423 4.423 4.557 -0.134 RESID 21 (M): CA 56.214 56.214 55.095 1.119 RESID 21 (M): CB 36.964 36.964 36.208 0.756 RESID 21 (M): H 7.022 7.022 7.596 -0.574 RESID 22 (Y): N 123.123 123.123 119.885 3.238 RESID 22 (Y): HA 4.777 4.777 4.601 0.176 RESID 22 (Y): CA 57.988 57.988 58.336 -0.347 RESID 22 (Y): CB 39.356 39.356 39.246 0.110 RESID 22 (Y): H 8.515 8.515 8.598 -0.083 RESID 23 (V): N 123.811 123.811 125.616 -1.805 RESID 23 (V): HA 4.371 4.371 4.363 0.008 RESID 23 (V): CA 61.503 61.503 61.471 0.032 RESID 23 (V): CB 35.418 35.418 33.049 2.369 RESID 23 (V): H 9.417 9.417 8.626 0.791 RESID 24 (R): N 129.194 129.194 126.930 2.264 RESID 24 (R): HA 3.885 3.885 4.536 -0.651 RESID 24 (R): CA 56.784 56.784 56.514 0.270 RESID 24 (R): CB 30.178 30.178 30.447 -0.269 RESID 24 (R): H 8.892 8.892 8.898 -0.006 RESID 25 (I): N 128.158 128.158 124.511 3.647 RESID 25 (I): HA 3.655 3.655 3.993 -0.338 RESID 25 (I): CA 64.879 64.879 61.177 3.702 RESID 25 (I): CB 37.154 37.154 35.088 2.066 RESID 25 (I): H 8.312 8.312 8.608 -0.296 RESID 26 (G): N 115.464 115.464 109.716 5.748 RESID 26 (G): CA 44.352 44.352 45.236 -0.884 RESID 26 (G): H 9.389 9.389 8.070 1.319 RESID 27 (T): N 111.341 111.341 115.353 -4.012 RESID 27 (T): HA 4.926 4.926 4.659 0.267 RESID 27 (T): CA 60.299 60.299 60.621 -0.322 RESID 27 (T): CB 72.194 72.194 70.000 2.194 RESID 27 (T): H 7.877 7.877 7.690 0.187 RESID 28 (T): N 108.952 108.952 115.632 -6.680 RESID 28 (T): HA 5.353 5.353 4.539 0.814 RESID 28 (T): CA 59.143 59.143 61.508 -2.365 RESID 28 (T): CB 71.706 71.706 69.424 2.281 RESID 28 (T): H 7.732 7.732 8.249 -0.517 RESID 29 (A): N 122.383 122.383 128.985 -6.602 RESID 29 (A): HA 4.621 4.621 4.681 -0.060 RESID 29 (A): CA 51.796 51.796 51.330 0.466 RESID 29 (A): CB 24.556 24.556 21.348 3.208 RESID 29 (A): H 8.634 8.634 8.409 0.225 RESID 30 (T): N 115.881 115.881 113.995 1.886 RESID 30 (T): HA 4.885 4.885 4.722 0.163 RESID 30 (T): CA 62.300 62.300 61.474 0.826 RESID 30 (T): CB 69.265 69.265 70.174 -0.909 RESID 30 (T): H 8.317 8.317 8.153 0.164 RESID 31 (I): N 126.005 126.005 124.563 1.442 RESID 31 (I): HA 4.388 4.388 4.374 0.014 RESID 31 (I): CA 59.562 59.562 60.412 -0.850 RESID 31 (I): CB 40.634 40.634 40.572 0.062 RESID 31 (I): H 9.166 9.166 8.902 0.264 RESID 32 (T): N 120.162 120.162 122.824 -2.662 RESID 32 (T): HA 5.300 5.300 5.041 0.259 RESID 32 (T): CA 60.885 60.885 61.176 -0.291 RESID 32 (T): CB 69.867 69.867 68.726 1.141 RESID 32 (T): H 8.441 8.441 8.589 -0.148 RESID 33 (A): N 127.525 127.525 127.312 0.213 RESID 33 (A): HA 4.644 4.644 4.664 -0.020 RESID 33 (A): CA 51.975 51.975 51.823 0.152 RESID 33 (A): CB 22.897 22.897 21.484 1.413 RESID 33 (A): H 9.130 9.130 8.625 0.505 RESID 34 (R): N 118.330 118.330 121.018 -2.688 RESID 34 (R): HA 3.814 3.814 4.054 -0.240 RESID 34 (R): CA 57.028 57.028 56.992 0.035 RESID 34 (R): CB 27.337 27.337 28.668 -1.331 RESID 34 (R): H 9.232 9.232 9.073 0.159 RESID 35 (G): N 104.002 104.002 102.927 1.075 RESID 35 (G): CA 45.368 45.368 45.353 0.015 RESID 35 (G): H 8.642 8.642 8.559 0.083 RESID 36 (H): N 119.875 119.875 116.990 2.885 RESID 36 (H): HA 4.703 4.703 4.693 0.010 RESID 36 (H): CA 54.376 54.376 54.403 -0.027 RESID 36 (H): CB 32.880 32.880 33.548 -0.668 RESID 36 (H): H 8.188 8.188 7.603 0.585 RESID 37 (E): N 119.578 119.578 120.960 -1.382 RESID 37 (E): HA 5.018 5.018 4.952 0.066 RESID 37 (E): CA 55.092 55.092 54.620 0.472 RESID 37 (E): CB 31.863 31.863 30.406 1.457 RESID 37 (E): H 7.991 7.991 8.447 -0.456 RESID 38 (F): N 121.593 121.593 124.688 -3.095 RESID 38 (F): HA 4.755 4.755 4.754 0.001 RESID 38 (F): CA 56.442 56.442 55.630 0.812 RESID 38 (F): CB 41.569 41.569 40.115 1.454 RESID 38 (F): H 9.149 9.149 8.915 0.234 RESID 39 (E): N 125.332 125.332 124.356 0.976 RESID 39 (E): HA 5.186 5.186 4.503 0.683 RESID 39 (E): CA 55.531 55.531 55.941 -0.410 RESID 39 (E): CB 30.309 30.309 30.205 0.104 RESID 39 (E): H 8.539 8.539 8.958 -0.419 RESID 40 (V): N 120.623 120.623 117.787 2.836 RESID 40 (V): HA 5.396 5.396 4.958 0.438 RESID 40 (V): CA 58.517 58.517 59.271 -0.754 RESID 40 (V): CB 34.287 34.287 36.001 -1.714 RESID 40 (V): H 8.773 8.773 7.699 1.074 RESID 41 (E): N 118.742 118.742 120.156 -1.414 RESID 41 (E): HA 4.553 4.553 4.610 -0.057 RESID 41 (E): CA 54.359 54.359 55.448 -1.089 RESID 41 (E): CB 32.408 32.408 32.509 -0.101 RESID 41 (E): H 7.973 7.973 8.559 -0.586 RESID 42 (A): N 132.540 132.540 127.240 5.300 RESID 42 (A): HA 4.662 4.662 4.589 0.073 RESID 42 (A): CA 50.446 50.446 51.333 -0.887 RESID 42 (A): CB 18.015 18.015 19.787 -1.772 RESID 42 (A): H 8.181 8.181 8.499 -0.318 RESID 43 (K): N 125.936 125.936 122.570 3.366 RESID 43 (K): HA 3.955 3.955 4.430 -0.475 RESID 43 (K): CA 59.648 59.648 56.264 3.384 RESID 43 (K): CB 34.670 34.670 33.270 1.400 RESID 43 (K): H 9.029 9.029 8.673 0.356 RESID 44 (D): N 110.443 110.443 116.561 -6.118 RESID 44 (D): HA 4.338 4.338 4.572 -0.234 RESID 44 (D): CA 53.074 53.074 53.314 -0.240 RESID 44 (D): CB 41.337 41.337 41.350 -0.013 RESID 44 (D): H 7.463 7.463 7.582 -0.119 RESID 45 (Q): N 112.575 112.575 118.737 -6.162 RESID 45 (Q): HA 4.064 4.064 4.082 -0.018 RESID 45 (Q): CA 57.663 57.663 58.550 -0.887 RESID 45 (Q): CB 28.047 28.047 29.201 -1.154 RESID 45 (Q): H 8.370 8.370 8.668 -0.298 RESID 46 (N): N 117.659 117.659 118.920 -1.261 RESID 46 (N): HA 4.536 4.536 4.734 -0.198 RESID 46 (N): CA 55.271 55.271 52.958 2.313 RESID 46 (N): CB 38.046 38.046 37.237 0.809 RESID 46 (N): H 8.704 8.704 8.104 0.600 RESID 47 (C): N 112.520 112.520 121.103 -8.583 RESID 47 (C): HA 4.397 4.397 4.614 -0.217 RESID 47 (C): CA 55.075 55.075 58.764 -3.689 RESID 47 (C): CB 36.199 36.199 29.119 7.080 RESID 47 (C): H 8.486 8.486 8.016 0.470 RESID 48 (K): N 116.117 116.117 124.130 -8.013 RESID 48 (K): HA 4.130 4.130 4.569 -0.439 RESID 48 (K): CA 56.865 56.865 54.886 1.979 RESID 48 (K): CB 32.180 32.180 34.921 -2.741 RESID 48 (K): H 7.970 7.970 8.311 -0.341 RESID 49 (V): N 126.872 126.872 120.272 6.600 RESID 49 (V): HA 3.632 3.632 4.047 -0.415 RESID 49 (V): CA 64.782 64.782 63.406 1.376 RESID 49 (V): CB 30.317 30.317 31.446 -1.129 RESID 49 (V): H 8.951 8.951 8.492 0.459 RESID 50 (I): N 132.487 132.487 126.305 6.182 RESID 50 (I): HA 4.135 4.135 4.369 -0.234 RESID 50 (I): CA 60.535 60.535 60.147 0.388 RESID 50 (I): CB 41.659 41.659 41.959 -0.300 RESID 50 (I): H 8.666 8.666 7.629 1.037 RESID 51 (L): N 125.179 125.179 123.000 2.179 RESID 51 (L): HA 5.250 5.250 5.384 -0.134 RESID 51 (L): CA 53.245 53.245 53.080 0.165 RESID 51 (L): CB 41.146 41.146 44.803 -3.657 RESID 51 (L): H 8.789 8.789 8.142 0.647 RESID 52 (T): N 115.511 115.511 112.497 3.014 RESID 52 (T): HA 4.079 4.079 4.359 -0.280 RESID 52 (T): CA 63.822 63.822 63.391 0.431 RESID 52 (T): CB 68.335 68.335 68.900 -0.565 RESID 52 (T): H 8.528 8.528 8.708 -0.180 RESID 53 (N): N 116.941 116.941 119.575 -2.634 RESID 53 (N): HA 4.514 4.514 4.726 -0.212 RESID 53 (N): CA 52.740 52.740 51.585 1.155 RESID 53 (N): CB 37.314 37.314 36.688 0.626 RESID 53 (N): H 8.149 8.149 7.839 0.310 RESID 54 (G): N 106.580 106.580 106.675 -0.095 RESID 54 (G): CA 45.735 45.735 45.906 -0.171 RESID 54 (G): H 7.949 7.949 8.429 -0.480 RESID 55 (K): N 120.679 120.679 118.502 2.177 RESID 55 (K): HA 4.251 4.251 4.592 -0.341 RESID 55 (K): CA 55.848 55.848 54.710 1.138 RESID 55 (K): CB 32.595 32.595 35.914 -3.319 RESID 55 (K): H 7.806 7.806 7.817 -0.011 RESID 56 (Q): N 119.471 119.471 119.829 -0.358 RESID 56 (Q): HA 4.114 4.114 4.562 -0.448 RESID 56 (Q): CA 55.865 55.865 54.065 1.800 RESID 56 (Q): CB 29.228 29.228 31.942 -2.714 RESID 56 (Q): H 8.241 8.241 8.400 -0.159 RESID 57 (A): N 129.241 129.241 125.621 3.620 RESID 57 (A): HA 4.136 4.136 4.039 0.097 RESID 57 (A): CA 50.210 50.210 50.892 -0.682 RESID 57 (A): CB 18.056 18.056 17.461 0.595 RESID 57 (A): H 8.667 8.667 8.353 0.314 RESID 58 (P): HA 4.181 4.181 4.361 -0.180 RESID 58 (P): CA 62.162 62.162 61.946 0.216 RESID 58 (P): CB 31.226 31.226 32.106 -0.880 RESID 59 (D): N 120.839 120.839 117.464 3.375 RESID 59 (D): HA 4.151 4.151 4.479 -0.328 RESID 59 (D): CA 56.483 56.483 55.764 0.719 RESID 59 (D): CB 40.568 40.568 40.941 -0.373 RESID 59 (D): H 8.576 8.576 8.584 -0.008 RESID 60 (W): N 114.095 114.095 116.901 -2.806 RESID 60 (W): HA 4.460 4.460 4.779 -0.319 RESID 60 (W): CA 54.579 54.579 55.413 -0.834 RESID 60 (W): CB 29.366 29.366 28.769 0.597 RESID 60 (W): H 6.701 6.701 7.583 -0.882 RESID 61 (L): N 123.142 123.142 121.253 1.889 RESID 61 (L): HA 4.743 4.743 4.222 0.521 RESID 61 (L): CA 54.839 54.839 53.079 1.760 RESID 61 (L): CB 42.083 42.083 42.845 -0.762 RESID 61 (L): H 6.541 6.541 6.887 -0.346 RESID 62 (A): N 131.106 131.106 126.078 5.028 RESID 62 (A): HA 4.644 4.644 4.520 0.124 RESID 62 (A): CA 50.478 50.478 50.939 -0.461 RESID 62 (A): CB 23.434 23.434 21.900 1.534 RESID 62 (A): H 8.993 8.993 7.680 1.313 RESID 63 (A): N 118.796 118.796 121.303 -2.507 RESID 63 (A): HA 5.633 5.633 4.762 0.871 RESID 63 (A): CA 51.143 51.143 51.976 -0.833 RESID 63 (A): CB 22.490 22.490 21.304 1.186 RESID 63 (A): H 8.139 8.139 8.241 -0.102 RESID 64 (E): N 116.715 116.715 123.325 -6.610 RESID 64 (E): HA 4.902 4.902 4.967 -0.065 RESID 64 (E): CA 53.009 53.009 53.171 -0.162 RESID 64 (E): CB 32.619 32.619 31.475 1.144 RESID 64 (E): H 8.563 8.563 8.092 0.471 RESID 65 (P): HA 5.486 5.486 4.503 0.983 RESID 65 (P): CA 62.878 62.878 62.902 -0.024 RESID 65 (P): CB 32.606 32.606 32.363 0.243 N HA C CA CB H RESID 3 (A): -3.442 0.098 ----- 0.325 0.784 -0.129 RESID 4 (R): -2.456 -0.288 ----- 1.892 0.236 0.989 RESID 5 (F): 1.322 0.577 ----- -0.687 0.087 0.713 RESID 6 (C): -1.260 0.258 ----- -3.635 8.292 0.622 RESID 7 (V): 11.214 -0.330 ----- 1.109 -1.944 0.869 RESID 8 (Y): 2.225 0.387 ----- 0.794 -1.724 0.542 RESID 9 (Y): 0.148 0.391 ----- -0.111 1.234 1.697 RESID 10 (D): -0.485 0.082 ----- 0.002 -3.610 0.508 RESID 11 (G): 6.011 ----- ----- -2.596 ----- 0.125 RESID 12 (H): -8.950 -0.039 ----- 1.691 -0.438 0.026 RESID 13 (L): -1.524 0.531 ----- -2.311 -0.925 -0.387 RESID 14 (P): ----- -0.440 ----- 1.191 0.333 ----- RESID 15 (A): -6.581 -0.030 ----- 0.778 0.475 0.004 RESID 16 (T): -8.141 0.164 ----- -0.573 1.046 -0.304 RESID 17 (R): 0.469 0.743 ----- -0.945 -0.728 0.384 RESID 18 (V): 0.205 0.005 ----- -0.001 0.723 -0.099 RESID 19 (L): 3.993 -0.678 ----- 2.445 -0.936 0.113 RESID 20 (L): -1.783 0.257 ----- -0.604 -0.194 0.993 RESID 21 (M): 2.653 -0.134 ----- 1.119 0.756 -0.574 RESID 22 (Y): 3.238 0.176 ----- -0.347 0.110 -0.083 RESID 23 (V): -1.805 0.008 ----- 0.032 2.369 0.791 RESID 24 (R): 2.264 -0.651 ----- 0.270 -0.269 -0.006 RESID 25 (I): 3.647 -0.338 ----- 3.702 2.066 -0.296 RESID 26 (G): 5.748 ----- ----- -0.884 ----- 1.319 RESID 27 (T): -4.012 0.267 ----- -0.322 2.194 0.187 RESID 28 (T): -6.680 0.814 ----- -2.365 2.281 -0.517 RESID 29 (A): -6.602 -0.060 ----- 0.466 3.208 0.225 RESID 30 (T): 1.886 0.163 ----- 0.826 -0.909 0.164 RESID 31 (I): 1.442 0.014 ----- -0.850 0.062 0.264 RESID 32 (T): -2.662 0.259 ----- -0.291 1.141 -0.148 RESID 33 (A): 0.213 -0.020 ----- 0.152 1.413 0.505 RESID 34 (R): -2.688 -0.240 ----- 0.035 -1.331 0.159 RESID 35 (G): 1.075 ----- ----- 0.015 ----- 0.083 RESID 36 (H): 2.885 0.010 ----- -0.027 -0.668 0.585 RESID 37 (E): -1.382 0.066 ----- 0.472 1.457 -0.456 RESID 38 (F): -3.095 0.001 ----- 0.812 1.454 0.234 RESID 39 (E): 0.976 0.683 ----- -0.410 0.104 -0.419 RESID 40 (V): 2.836 0.438 ----- -0.754 -1.714 1.074 RESID 41 (E): -1.414 -0.057 ----- -1.089 -0.101 -0.586 RESID 42 (A): 5.300 0.073 ----- -0.887 -1.772 -0.318 RESID 43 (K): 3.366 -0.475 ----- 3.384 1.400 0.356 RESID 44 (D): -6.118 -0.234 ----- -0.240 -0.013 -0.119 RESID 45 (Q): -6.162 -0.018 ----- -0.887 -1.154 -0.298 RESID 46 (N): -1.261 -0.198 ----- 2.313 0.809 0.600 RESID 47 (C): -8.583 -0.217 ----- -3.689 7.080 0.470 RESID 48 (K): -8.013 -0.439 ----- 1.979 -2.741 -0.341 RESID 49 (V): 6.600 -0.415 ----- 1.376 -1.129 0.459 RESID 50 (I): 6.182 -0.234 ----- 0.388 -0.300 1.037 RESID 51 (L): 2.179 -0.134 ----- 0.165 -3.657 0.647 RESID 52 (T): 3.014 -0.280 ----- 0.431 -0.565 -0.180 RESID 53 (N): -2.634 -0.212 ----- 1.155 0.626 0.310 RESID 54 (G): -0.095 ----- ----- -0.171 ----- -0.480 RESID 55 (K): 2.177 -0.341 ----- 1.138 -3.319 -0.011 RESID 56 (Q): -0.358 -0.448 ----- 1.800 -2.714 -0.159 RESID 57 (A): 3.620 0.097 ----- -0.682 0.595 0.314 RESID 58 (P): ----- -0.180 ----- 0.216 -0.880 ----- RESID 59 (D): 3.375 -0.328 ----- 0.719 -0.373 -0.008 RESID 60 (W): -2.806 -0.319 ----- -0.834 0.597 -0.882 RESID 61 (L): 1.889 0.521 ----- 1.760 -0.762 -0.346 RESID 62 (A): 5.028 0.124 ----- -0.461 1.534 1.313 RESID 63 (A): -2.507 0.871 ----- -0.833 1.186 -0.102 RESID 64 (E): -6.610 -0.065 ----- -0.162 1.144 0.471 RESID 65 (P): ----- 0.983 ----- -0.024 0.243 ----- DATA CS_STAT_INFO N RMS: 4.284 ppm Count: 60 Average Difference: 0.215 +/- 4.315 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 68 Average Difference: -0.038 +/- 0.373 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: 1.368 ppm Count: 64 Average Difference: -0.114 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 2.023 ppm Count: 60 Average Difference: -0.204 +/- 2.029 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 60 Average Difference: -0.198 +/- 0.537 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.512 -0.126 RESID 2 (P): CA 62.756 62.756 62.649 0.107 RESID 2 (P): CB 32.034 32.034 32.375 -0.341 RESID 3 (A): N 124.343 124.343 125.094 -0.751 RESID 3 (A): HA 4.306 4.306 4.405 -0.099 RESID 3 (A): CA 52.756 52.756 52.327 0.429 RESID 3 (A): CB 19.935 19.935 19.637 0.298 RESID 3 (A): H 8.192 8.192 8.315 -0.123 RESID 4 (R): N 119.928 119.928 121.523 -1.595 RESID 4 (R): HA 4.323 4.323 4.637 -0.314 RESID 4 (R): CA 56.231 56.231 55.523 0.708 RESID 4 (R): CB 33.629 33.629 32.131 1.498 RESID 4 (R): H 9.195 9.195 8.273 0.922 RESID 5 (F): N 119.084 119.084 121.485 -2.401 RESID 5 (F): HA 5.321 5.321 4.818 0.503 RESID 5 (F): CA 56.914 56.914 57.169 -0.255 RESID 5 (F): CB 43.554 43.554 43.160 0.394 RESID 5 (F): H 9.242 9.242 8.518 0.724 RESID 6 (C): N 116.173 116.173 119.509 -3.336 RESID 6 (C): HA 5.281 5.281 4.966 0.315 RESID 6 (C): CA 54.262 54.262 58.205 -3.942 RESID 6 (C): CB 39.730 39.730 30.928 8.802 RESID 6 (C): H 9.204 9.204 8.550 0.654 RESID 7 (V): N 126.228 126.228 119.521 6.707 RESID 7 (V): HA 4.314 4.314 4.384 -0.070 RESID 7 (V): CA 60.665 60.665 60.863 -0.198 RESID 7 (V): CB 32.359 32.359 35.319 -2.960 RESID 7 (V): H 9.474 9.474 9.054 0.420 RESID 8 (Y): N 123.478 123.478 124.121 -0.643 RESID 8 (Y): HA 5.120 5.120 4.768 0.352 RESID 8 (Y): CA 57.174 57.174 56.585 0.589 RESID 8 (Y): CB 40.918 40.918 41.888 -0.970 RESID 8 (Y): H 8.195 8.195 7.855 0.340 RESID 9 (Y): N 119.745 119.745 121.671 -1.926 RESID 9 (Y): HA 5.209 5.209 4.769 0.440 RESID 9 (Y): CA 56.930 56.930 56.874 0.056 RESID 9 (Y): CB 44.026 44.026 42.870 1.156 RESID 9 (Y): H 9.410 9.410 7.781 1.629 RESID 10 (D): N 118.515 118.515 118.735 -0.220 RESID 10 (D): HA 5.203 5.203 5.074 0.129 RESID 10 (D): CA 52.879 52.879 52.829 0.050 RESID 10 (D): CB 41.522 41.522 45.081 -3.559 RESID 10 (D): H 8.948 8.948 8.468 0.480 RESID 11 (G): N 114.853 114.853 109.336 5.517 RESID 11 (G): CA 44.213 44.213 46.756 -2.543 RESID 11 (G): H 9.014 9.014 8.625 0.389 RESID 12 (H): N 114.423 114.423 121.848 -7.425 RESID 12 (H): HA 4.415 4.415 4.506 -0.091 RESID 12 (H): CA 56.572 56.572 54.722 1.850 RESID 12 (H): CB 32.017 32.017 33.432 -1.415 RESID 12 (H): H 8.133 8.133 7.959 0.174 RESID 13 (L): N 123.763 123.763 125.076 -1.313 RESID 13 (L): HA 4.777 4.777 4.227 0.550 RESID 13 (L): CA 52.049 52.049 54.243 -2.194 RESID 13 (L): CB 41.569 41.569 42.318 -0.749 RESID 13 (L): H 8.385 8.385 8.422 -0.037 RESID 14 (P): HA 3.707 3.707 4.332 -0.625 RESID 14 (P): CA 65.579 65.579 64.023 1.556 RESID 14 (P): CB 31.895 31.895 31.947 -0.052 RESID 15 (A): N 115.114 115.114 121.313 -6.199 RESID 15 (A): HA 4.149 4.149 4.223 -0.074 RESID 15 (A): CA 54.628 54.628 54.218 0.410 RESID 15 (A): CB 19.577 19.577 19.253 0.324 RESID 15 (A): H 8.162 8.162 8.108 0.054 RESID 16 (T): N 102.057 102.057 111.924 -9.867 RESID 16 (T): HA 4.553 4.553 4.575 -0.022 RESID 16 (T): CA 60.331 60.331 61.011 -0.680 RESID 16 (T): CB 70.574 70.574 69.491 1.083 RESID 16 (T): H 7.153 7.153 7.558 -0.405 RESID 17 (R): N 122.509 122.509 122.993 -0.484 RESID 17 (R): HA 4.716 4.716 4.343 0.373 RESID 17 (R): CA 56.296 56.296 56.995 -0.699 RESID 17 (R): CB 30.021 30.021 30.749 -0.728 RESID 17 (R): H 7.901 7.901 7.586 0.315 RESID 18 (V): N 122.027 122.027 120.867 1.160 RESID 18 (V): HA 4.293 4.293 4.290 0.003 RESID 18 (V): CA 61.462 61.462 61.486 -0.023 RESID 18 (V): CB 35.247 35.247 33.894 1.353 RESID 18 (V): H 8.568 8.568 8.660 -0.092 RESID 19 (L): N 130.327 130.327 127.418 2.909 RESID 19 (L): HA 3.718 3.718 4.032 -0.314 RESID 19 (L): CA 57.467 57.467 55.225 2.242 RESID 19 (L): CB 41.862 41.862 42.554 -0.692 RESID 19 (L): H 8.670 8.670 8.541 0.129 RESID 20 (L): N 126.389 126.389 128.882 -2.493 RESID 20 (L): HA 4.588 4.588 4.273 0.315 RESID 20 (L): CA 55.873 55.873 56.430 -0.557 RESID 20 (L): CB 42.513 42.513 42.670 -0.157 RESID 20 (L): H 9.236 9.236 8.086 1.150 RESID 21 (M): N 114.450 114.450 112.076 2.374 RESID 21 (M): HA 4.423 4.423 4.636 -0.213 RESID 21 (M): CA 56.214 56.214 54.753 1.461 RESID 21 (M): CB 36.964 36.964 36.409 0.555 RESID 21 (M): H 7.022 7.022 7.544 -0.522 RESID 22 (Y): N 123.123 123.123 120.165 2.958 RESID 22 (Y): HA 4.777 4.777 4.657 0.120 RESID 22 (Y): CA 57.988 57.988 58.267 -0.279 RESID 22 (Y): CB 39.356 39.356 39.474 -0.118 RESID 22 (Y): H 8.515 8.515 8.668 -0.153 RESID 23 (V): N 123.811 123.811 122.951 0.860 RESID 23 (V): HA 4.371 4.371 4.470 -0.099 RESID 23 (V): CA 61.503 61.503 61.305 0.198 RESID 23 (V): CB 35.418 35.418 33.281 2.137 RESID 23 (V): H 9.417 9.417 8.949 0.468 RESID 24 (R): N 129.194 129.194 126.409 2.785 RESID 24 (R): HA 3.885 3.885 4.349 -0.464 RESID 24 (R): CA 56.784 56.784 55.985 0.799 RESID 24 (R): CB 30.178 30.178 30.868 -0.690 RESID 24 (R): H 8.892 8.892 8.888 0.004 RESID 25 (I): N 128.158 128.158 124.345 3.813 RESID 25 (I): HA 3.655 3.655 4.130 -0.475 RESID 25 (I): CA 64.879 64.879 60.007 4.872 RESID 25 (I): CB 37.154 37.154 34.153 3.001 RESID 25 (I): H 8.312 8.312 8.594 -0.282 RESID 26 (G): N 115.464 115.464 111.709 3.755 RESID 26 (G): CA 44.352 44.352 45.703 -1.351 RESID 26 (G): H 9.389 9.389 8.316 1.073 RESID 27 (T): N 111.341 111.341 115.464 -4.123 RESID 27 (T): HA 4.926 4.926 4.638 0.288 RESID 27 (T): CA 60.299 60.299 60.791 -0.492 RESID 27 (T): CB 72.194 72.194 70.011 2.183 RESID 27 (T): H 7.877 7.877 7.665 0.212 RESID 28 (T): N 108.952 108.952 115.735 -6.783 RESID 28 (T): HA 5.353 5.353 4.522 0.831 RESID 28 (T): CA 59.143 59.143 61.448 -2.305 RESID 28 (T): CB 71.706 71.706 69.518 2.188 RESID 28 (T): H 7.732 7.732 8.252 -0.520 RESID 29 (A): N 122.383 122.383 129.392 -7.009 RESID 29 (A): HA 4.621 4.621 4.690 -0.069 RESID 29 (A): CA 51.796 51.796 51.005 0.791 RESID 29 (A): CB 24.556 24.556 21.747 2.809 RESID 29 (A): H 8.634 8.634 8.543 0.091 RESID 30 (T): N 115.881 115.881 114.425 1.456 RESID 30 (T): HA 4.885 4.885 4.712 0.173 RESID 30 (T): CA 62.300 62.300 61.623 0.677 RESID 30 (T): CB 69.265 69.265 70.498 -1.233 RESID 30 (T): H 8.317 8.317 8.083 0.234 RESID 31 (I): N 126.005 126.005 125.369 0.636 RESID 31 (I): HA 4.388 4.388 4.402 -0.014 RESID 31 (I): CA 59.562 59.562 60.197 -0.635 RESID 31 (I): CB 40.634 40.634 40.155 0.479 RESID 31 (I): H 9.166 9.166 8.770 0.396 RESID 32 (T): N 120.162 120.162 121.703 -1.541 RESID 32 (T): HA 5.300 5.300 4.735 0.565 RESID 32 (T): CA 60.885 60.885 60.480 0.405 RESID 32 (T): CB 69.867 69.867 68.675 1.192 RESID 32 (T): H 8.441 8.441 8.621 -0.180 RESID 33 (A): N 127.525 127.525 127.525 0.000 RESID 33 (A): HA 4.644 4.644 4.622 0.022 RESID 33 (A): CA 51.975 51.975 52.016 -0.041 RESID 33 (A): CB 22.897 22.897 21.879 1.018 RESID 33 (A): H 9.130 9.130 8.727 0.403 RESID 34 (R): N 118.330 118.330 121.611 -3.281 RESID 34 (R): HA 3.814 3.814 3.993 -0.179 RESID 34 (R): CA 57.028 57.028 56.830 0.198 RESID 34 (R): CB 27.337 27.337 27.818 -0.481 RESID 34 (R): H 9.232 9.232 9.240 -0.008 RESID 35 (G): N 104.002 104.002 103.076 0.926 RESID 35 (G): CA 45.368 45.368 45.409 -0.041 RESID 35 (G): H 8.642 8.642 8.477 0.165 RESID 36 (H): N 119.875 119.875 118.897 0.978 RESID 36 (H): HA 4.703 4.703 4.675 0.028 RESID 36 (H): CA 54.376 54.376 53.970 0.406 RESID 36 (H): CB 32.880 32.880 32.481 0.399 RESID 36 (H): H 8.188 8.188 7.900 0.288 RESID 37 (E): N 119.578 119.578 123.191 -3.613 RESID 37 (E): HA 5.018 5.018 4.749 0.269 RESID 37 (E): CA 55.092 55.092 54.907 0.185 RESID 37 (E): CB 31.863 31.863 30.628 1.235 RESID 37 (E): H 7.991 7.991 8.557 -0.566 RESID 38 (F): N 121.593 121.593 123.397 -1.804 RESID 38 (F): HA 4.755 4.755 4.749 0.006 RESID 38 (F): CA 56.442 56.442 56.170 0.272 RESID 38 (F): CB 41.569 41.569 41.064 0.505 RESID 38 (F): H 9.149 9.149 9.015 0.134 RESID 39 (E): N 125.332 125.332 126.438 -1.106 RESID 39 (E): HA 5.186 5.186 4.528 0.658 RESID 39 (E): CA 55.531 55.531 55.190 0.341 RESID 39 (E): CB 30.309 30.309 30.482 -0.173 RESID 39 (E): H 8.539 8.539 9.017 -0.478 RESID 40 (V): N 120.623 120.623 121.419 -0.796 RESID 40 (V): HA 5.396 5.396 4.835 0.561 RESID 40 (V): CA 58.517 58.517 59.614 -1.097 RESID 40 (V): CB 34.287 34.287 33.984 0.303 RESID 40 (V): H 8.773 8.773 7.738 1.035 RESID 41 (E): N 118.742 118.742 123.064 -4.322 RESID 41 (E): HA 4.553 4.553 4.535 0.018 RESID 41 (E): CA 54.359 54.359 55.092 -0.733 RESID 41 (E): CB 32.408 32.408 31.438 0.970 RESID 41 (E): H 7.973 7.973 8.571 -0.598 RESID 42 (A): N 132.540 132.540 127.893 4.647 RESID 42 (A): HA 4.662 4.662 4.576 0.086 RESID 42 (A): CA 50.446 50.446 51.261 -0.815 RESID 42 (A): CB 18.015 18.015 19.687 -1.672 RESID 42 (A): H 8.181 8.181 8.619 -0.438 RESID 43 (K): N 125.936 125.936 122.721 3.215 RESID 43 (K): HA 3.955 3.955 4.431 -0.476 RESID 43 (K): CA 59.648 59.648 56.110 3.538 RESID 43 (K): CB 34.670 34.670 33.544 1.126 RESID 43 (K): H 9.029 9.029 8.690 0.339 RESID 44 (D): N 110.443 110.443 116.458 -6.015 RESID 44 (D): HA 4.338 4.338 4.602 -0.264 RESID 44 (D): CA 53.074 53.074 53.586 -0.512 RESID 44 (D): CB 41.337 41.337 40.879 0.459 RESID 44 (D): H 7.463 7.463 7.546 -0.083 RESID 45 (Q): N 112.575 112.575 114.450 -1.875 RESID 45 (Q): HA 4.064 4.064 3.947 0.117 RESID 45 (Q): CA 57.663 57.663 58.071 -0.408 RESID 45 (Q): CB 28.047 28.047 28.805 -0.758 RESID 45 (Q): H 8.370 8.370 8.454 -0.084 RESID 46 (N): N 117.659 117.659 119.749 -2.090 RESID 46 (N): HA 4.536 4.536 4.784 -0.248 RESID 46 (N): CA 55.271 55.271 53.426 1.845 RESID 46 (N): CB 38.046 38.046 37.983 0.063 RESID 46 (N): H 8.704 8.704 7.922 0.782 RESID 47 (C): N 112.520 112.520 120.966 -8.446 RESID 47 (C): HA 4.397 4.397 4.616 -0.219 RESID 47 (C): CA 55.075 55.075 58.479 -3.404 RESID 47 (C): CB 36.199 36.199 28.791 7.408 RESID 47 (C): H 8.486 8.486 7.981 0.505 RESID 48 (K): N 116.117 116.117 124.133 -8.016 RESID 48 (K): HA 4.130 4.130 4.567 -0.437 RESID 48 (K): CA 56.865 56.865 54.854 2.011 RESID 48 (K): CB 32.180 32.180 34.498 -2.318 RESID 48 (K): H 7.970 7.970 8.431 -0.461 RESID 49 (V): N 126.872 126.872 120.804 6.068 RESID 49 (V): HA 3.632 3.632 4.051 -0.419 RESID 49 (V): CA 64.782 64.782 62.460 2.322 RESID 49 (V): CB 30.317 30.317 30.448 -0.131 RESID 49 (V): H 8.951 8.951 8.558 0.393 RESID 50 (I): N 132.487 132.487 127.009 5.478 RESID 50 (I): HA 4.135 4.135 4.362 -0.227 RESID 50 (I): CA 60.535 60.535 60.508 0.028 RESID 50 (I): CB 41.659 41.659 42.127 -0.468 RESID 50 (I): H 8.666 8.666 7.729 0.937 RESID 51 (L): N 125.179 125.179 124.657 0.522 RESID 51 (L): HA 5.250 5.250 5.354 -0.104 RESID 51 (L): CA 53.245 53.245 53.367 -0.122 RESID 51 (L): CB 41.146 41.146 44.509 -3.363 RESID 51 (L): H 8.789 8.789 8.612 0.177 RESID 52 (T): N 115.511 115.511 114.419 1.092 RESID 52 (T): HA 4.079 4.079 4.225 -0.146 RESID 52 (T): CA 63.822 63.822 64.126 -0.304 RESID 52 (T): CB 68.335 68.335 68.840 -0.505 RESID 52 (T): H 8.528 8.528 8.661 -0.133 RESID 53 (N): N 116.941 116.941 119.086 -2.145 RESID 53 (N): HA 4.514 4.514 4.828 -0.314 RESID 53 (N): CA 52.740 52.740 52.613 0.127 RESID 53 (N): CB 37.314 37.314 37.050 0.264 RESID 53 (N): H 8.149 8.149 7.876 0.273 RESID 54 (G): N 106.580 106.580 108.646 -2.066 RESID 54 (G): CA 45.735 45.735 46.078 -0.343 RESID 54 (G): H 7.949 7.949 7.856 0.093 RESID 55 (K): N 120.679 120.679 119.808 0.871 RESID 55 (K): HA 4.251 4.251 4.576 -0.325 RESID 55 (K): CA 55.848 55.848 55.044 0.804 RESID 55 (K): CB 32.595 32.595 34.798 -2.203 RESID 55 (K): H 7.806 7.806 7.647 0.159 RESID 56 (Q): N 119.471 119.471 119.080 0.391 RESID 56 (Q): HA 4.114 4.114 4.491 -0.377 RESID 56 (Q): CA 55.865 55.865 54.378 1.487 RESID 56 (Q): CB 29.228 29.228 30.768 -1.540 RESID 56 (Q): H 8.241 8.241 8.463 -0.222 RESID 57 (A): N 129.241 129.241 127.493 1.748 RESID 57 (A): HA 4.136 4.136 4.000 0.136 RESID 57 (A): CA 50.210 50.210 50.887 -0.677 RESID 57 (A): CB 18.056 18.056 17.472 0.584 RESID 57 (A): H 8.667 8.667 8.353 0.314 RESID 58 (P): HA 4.181 4.181 4.284 -0.103 RESID 58 (P): CA 62.162 62.162 61.714 0.448 RESID 58 (P): CB 31.226 31.226 31.797 -0.571 RESID 59 (D): N 120.839 120.839 117.199 3.640 RESID 59 (D): HA 4.151 4.151 4.521 -0.370 RESID 59 (D): CA 56.483 56.483 55.369 1.114 RESID 59 (D): CB 40.568 40.568 40.931 -0.363 RESID 59 (D): H 8.576 8.576 8.543 0.034 RESID 60 (W): N 114.095 114.095 117.120 -3.025 RESID 60 (W): HA 4.460 4.460 4.860 -0.400 RESID 60 (W): CA 54.579 54.579 55.086 -0.507 RESID 60 (W): CB 29.366 29.366 28.764 0.602 RESID 60 (W): H 6.701 6.701 7.219 -0.518 RESID 61 (L): N 123.142 123.142 121.491 1.651 RESID 61 (L): HA 4.743 4.743 4.315 0.428 RESID 61 (L): CA 54.839 54.839 53.127 1.712 RESID 61 (L): CB 42.083 42.083 43.227 -1.144 RESID 61 (L): H 6.541 6.541 6.951 -0.410 RESID 62 (A): N 131.106 131.106 126.655 4.451 RESID 62 (A): HA 4.644 4.644 4.494 0.150 RESID 62 (A): CA 50.478 50.478 51.177 -0.699 RESID 62 (A): CB 23.434 23.434 21.698 1.736 RESID 62 (A): H 8.993 8.993 7.620 1.373 RESID 63 (A): N 118.796 118.796 121.499 -2.703 RESID 63 (A): HA 5.633 5.633 4.893 0.740 RESID 63 (A): CA 51.143 51.143 51.944 -0.801 RESID 63 (A): CB 22.490 22.490 20.917 1.573 RESID 63 (A): H 8.139 8.139 8.285 -0.146 RESID 64 (E): N 116.715 116.715 123.829 -7.114 RESID 64 (E): HA 4.902 4.902 4.927 -0.025 RESID 64 (E): CA 53.009 53.009 53.310 -0.301 RESID 64 (E): CB 32.619 32.619 31.025 1.594 RESID 64 (E): H 8.563 8.563 8.138 0.425 RESID 65 (P): HA 5.486 5.486 4.510 0.976 RESID 65 (P): CA 62.878 62.878 62.980 -0.102 RESID 65 (P): CB 32.606 32.606 32.571 0.035 N HA C CA CB H RESID 3 (A): -0.751 -0.099 ----- 0.429 0.298 -0.123 RESID 4 (R): -1.595 -0.314 ----- 0.708 1.498 0.922 RESID 5 (F): -2.401 0.503 ----- -0.255 0.394 0.724 RESID 6 (C): -3.336 0.315 ----- -3.942 8.802 0.654 RESID 7 (V): 6.707 -0.070 ----- -0.198 -2.960 0.420 RESID 8 (Y): -0.643 0.352 ----- 0.589 -0.970 0.340 RESID 9 (Y): -1.926 0.440 ----- 0.056 1.156 1.629 RESID 10 (D): -0.220 0.129 ----- 0.050 -3.559 0.480 RESID 11 (G): 5.517 ----- ----- -2.543 ----- 0.389 RESID 12 (H): -7.425 -0.091 ----- 1.850 -1.415 0.174 RESID 13 (L): -1.313 0.550 ----- -2.194 -0.749 -0.037 RESID 14 (P): ----- -0.625 ----- 1.556 -0.052 ----- RESID 15 (A): -6.199 -0.074 ----- 0.410 0.324 0.054 RESID 16 (T): -9.867 -0.022 ----- -0.680 1.083 -0.405 RESID 17 (R): -0.484 0.373 ----- -0.699 -0.728 0.315 RESID 18 (V): 1.160 0.003 ----- -0.023 1.353 -0.092 RESID 19 (L): 2.909 -0.314 ----- 2.242 -0.692 0.129 RESID 20 (L): -2.493 0.315 ----- -0.557 -0.157 1.150 RESID 21 (M): 2.374 -0.213 ----- 1.461 0.555 -0.522 RESID 22 (Y): 2.958 0.120 ----- -0.279 -0.118 -0.153 RESID 23 (V): 0.860 -0.099 ----- 0.198 2.137 0.468 RESID 24 (R): 2.785 -0.464 ----- 0.799 -0.690 0.004 RESID 25 (I): 3.813 -0.475 ----- 4.872 3.001 -0.282 RESID 26 (G): 3.755 ----- ----- -1.351 ----- 1.073 RESID 27 (T): -4.123 0.288 ----- -0.492 2.183 0.212 RESID 28 (T): -6.783 0.831 ----- -2.305 2.188 -0.520 RESID 29 (A): -7.009 -0.069 ----- 0.791 2.809 0.091 RESID 30 (T): 1.456 0.173 ----- 0.677 -1.233 0.234 RESID 31 (I): 0.636 -0.014 ----- -0.635 0.479 0.396 RESID 32 (T): -1.541 0.565 ----- 0.405 1.192 -0.180 RESID 33 (A): 0.000 0.022 ----- -0.041 1.018 0.403 RESID 34 (R): -3.281 -0.179 ----- 0.198 -0.481 -0.008 RESID 35 (G): 0.926 ----- ----- -0.041 ----- 0.165 RESID 36 (H): 0.978 0.028 ----- 0.406 0.399 0.288 RESID 37 (E): -3.613 0.269 ----- 0.185 1.235 -0.566 RESID 38 (F): -1.804 0.006 ----- 0.272 0.505 0.134 RESID 39 (E): -1.106 0.658 ----- 0.341 -0.173 -0.478 RESID 40 (V): -0.796 0.561 ----- -1.097 0.303 1.035 RESID 41 (E): -4.322 0.018 ----- -0.733 0.970 -0.598 RESID 42 (A): 4.647 0.086 ----- -0.815 -1.672 -0.438 RESID 43 (K): 3.215 -0.476 ----- 3.538 1.126 0.339 RESID 44 (D): -6.015 -0.264 ----- -0.512 0.459 -0.083 RESID 45 (Q): -1.875 0.117 ----- -0.408 -0.758 -0.084 RESID 46 (N): -2.090 -0.248 ----- 1.845 0.063 0.782 RESID 47 (C): -8.446 -0.219 ----- -3.404 7.408 0.505 RESID 48 (K): -8.016 -0.437 ----- 2.011 -2.318 -0.461 RESID 49 (V): 6.068 -0.419 ----- 2.322 -0.131 0.393 RESID 50 (I): 5.478 -0.227 ----- 0.028 -0.468 0.937 RESID 51 (L): 0.522 -0.104 ----- -0.122 -3.363 0.177 RESID 52 (T): 1.092 -0.146 ----- -0.304 -0.505 -0.133 RESID 53 (N): -2.145 -0.314 ----- 0.127 0.264 0.273 RESID 54 (G): -2.066 ----- ----- -0.343 ----- 0.093 RESID 55 (K): 0.871 -0.325 ----- 0.804 -2.203 0.159 RESID 56 (Q): 0.391 -0.377 ----- 1.487 -1.540 -0.222 RESID 57 (A): 1.748 0.136 ----- -0.677 0.584 0.314 RESID 58 (P): ----- -0.103 ----- 0.448 -0.571 ----- RESID 59 (D): 3.640 -0.370 ----- 1.114 -0.363 0.034 RESID 60 (W): -3.025 -0.400 ----- -0.507 0.602 -0.518 RESID 61 (L): 1.651 0.428 ----- 1.712 -1.144 -0.410 RESID 62 (A): 4.451 0.150 ----- -0.699 1.736 1.373 RESID 63 (A): -2.703 0.740 ----- -0.801 1.573 -0.146 RESID 64 (E): -7.114 -0.025 ----- -0.301 1.594 0.425 RESID 65 (P): ----- 0.976 ----- -0.102 0.035 ----- DATA CS_STAT_INFO N RMS: 3.920 ppm Count: 60 Average Difference: 0.765 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 68 Average Difference: -0.046 +/- 0.359 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: 1.401 ppm Count: 64 Average Difference: -0.109 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 2.018 ppm Count: 60 Average Difference: -0.333 +/- 2.008 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 60 Average Difference: -0.187 +/- 0.496 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.507 -0.121 RESID 2 (P): CA 62.756 62.756 62.774 -0.018 RESID 2 (P): CB 32.034 32.034 32.671 -0.637 RESID 3 (A): N 124.343 124.343 125.082 -0.739 RESID 3 (A): HA 4.306 4.306 4.373 -0.067 RESID 3 (A): CA 52.756 52.756 52.090 0.666 RESID 3 (A): CB 19.935 19.935 19.530 0.405 RESID 3 (A): H 8.192 8.192 8.279 -0.087 RESID 4 (R): N 119.928 119.928 122.468 -2.540 RESID 4 (R): HA 4.323 4.323 4.694 -0.371 RESID 4 (R): CA 56.231 56.231 55.475 0.756 RESID 4 (R): CB 33.629 33.629 33.602 0.027 RESID 4 (R): H 9.195 9.195 8.402 0.793 RESID 5 (F): N 119.084 119.084 118.267 0.817 RESID 5 (F): HA 5.321 5.321 4.717 0.604 RESID 5 (F): CA 56.914 56.914 56.621 0.293 RESID 5 (F): CB 43.554 43.554 42.605 0.949 RESID 5 (F): H 9.242 9.242 8.324 0.918 RESID 6 (C): N 116.173 116.173 116.160 0.013 RESID 6 (C): HA 5.281 5.281 4.944 0.337 RESID 6 (C): CA 54.262 54.262 58.098 -3.836 RESID 6 (C): CB 39.730 39.730 31.338 8.392 RESID 6 (C): H 9.204 9.204 8.313 0.891 RESID 7 (V): N 126.228 126.228 117.437 8.791 RESID 7 (V): HA 4.314 4.314 4.276 0.038 RESID 7 (V): CA 60.665 60.665 61.404 -0.739 RESID 7 (V): CB 32.359 32.359 35.945 -3.586 RESID 7 (V): H 9.474 9.474 8.628 0.846 RESID 8 (Y): N 123.478 123.478 122.957 0.521 RESID 8 (Y): HA 5.120 5.120 4.793 0.327 RESID 8 (Y): CA 57.174 57.174 56.517 0.657 RESID 8 (Y): CB 40.918 40.918 42.331 -1.413 RESID 8 (Y): H 8.195 8.195 7.860 0.335 RESID 9 (Y): N 119.745 119.745 121.177 -1.432 RESID 9 (Y): HA 5.209 5.209 4.806 0.403 RESID 9 (Y): CA 56.930 56.930 57.035 -0.104 RESID 9 (Y): CB 44.026 44.026 42.515 1.511 RESID 9 (Y): H 9.410 9.410 7.713 1.697 RESID 10 (D): N 118.515 118.515 119.347 -0.832 RESID 10 (D): HA 5.203 5.203 5.048 0.155 RESID 10 (D): CA 52.879 52.879 52.437 0.442 RESID 10 (D): CB 41.522 41.522 45.111 -3.589 RESID 10 (D): H 8.948 8.948 8.470 0.478 RESID 11 (G): N 114.853 114.853 108.820 6.033 RESID 11 (G): CA 44.213 44.213 46.547 -2.334 RESID 11 (G): H 9.014 9.014 8.477 0.537 RESID 12 (H): N 114.423 114.423 121.171 -6.748 RESID 12 (H): HA 4.415 4.415 4.469 -0.054 RESID 12 (H): CA 56.572 56.572 54.807 1.765 RESID 12 (H): CB 32.017 32.017 33.451 -1.434 RESID 12 (H): H 8.133 8.133 7.832 0.301 RESID 13 (L): N 123.763 123.763 124.987 -1.224 RESID 13 (L): HA 4.777 4.777 4.263 0.514 RESID 13 (L): CA 52.049 52.049 54.178 -2.129 RESID 13 (L): CB 41.569 41.569 42.566 -0.997 RESID 13 (L): H 8.385 8.385 8.643 -0.258 RESID 14 (P): HA 3.707 3.707 4.295 -0.588 RESID 14 (P): CA 65.579 65.579 64.165 1.414 RESID 14 (P): CB 31.895 31.895 32.081 -0.186 RESID 15 (A): N 115.114 115.114 119.911 -4.797 RESID 15 (A): HA 4.149 4.149 4.263 -0.114 RESID 15 (A): CA 54.628 54.628 53.932 0.696 RESID 15 (A): CB 19.577 19.577 19.049 0.528 RESID 15 (A): H 8.162 8.162 7.877 0.285 RESID 16 (T): N 102.057 102.057 112.357 -10.300 RESID 16 (T): HA 4.553 4.553 4.443 0.110 RESID 16 (T): CA 60.331 60.331 61.045 -0.714 RESID 16 (T): CB 70.574 70.574 69.795 0.779 RESID 16 (T): H 7.153 7.153 7.539 -0.386 RESID 17 (R): N 122.509 122.509 122.680 -0.171 RESID 17 (R): HA 4.716 4.716 4.225 0.491 RESID 17 (R): CA 56.296 56.296 57.144 -0.848 RESID 17 (R): CB 30.021 30.021 30.748 -0.727 RESID 17 (R): H 7.901 7.901 7.659 0.242 RESID 18 (V): N 122.027 122.027 120.736 1.291 RESID 18 (V): HA 4.293 4.293 4.298 -0.005 RESID 18 (V): CA 61.462 61.462 61.463 -0.001 RESID 18 (V): CB 35.247 35.247 33.885 1.362 RESID 18 (V): H 8.568 8.568 8.682 -0.114 RESID 19 (L): N 130.327 130.327 127.184 3.143 RESID 19 (L): HA 3.718 3.718 4.249 -0.531 RESID 19 (L): CA 57.467 57.467 55.288 2.179 RESID 19 (L): CB 41.862 41.862 42.683 -0.821 RESID 19 (L): H 8.670 8.670 8.578 0.092 RESID 20 (L): N 126.389 126.389 128.572 -2.183 RESID 20 (L): HA 4.588 4.588 4.340 0.248 RESID 20 (L): CA 55.873 55.873 56.353 -0.480 RESID 20 (L): CB 42.513 42.513 42.726 -0.213 RESID 20 (L): H 9.236 9.236 8.143 1.093 RESID 21 (M): N 114.450 114.450 112.151 2.299 RESID 21 (M): HA 4.423 4.423 4.626 -0.203 RESID 21 (M): CA 56.214 56.214 54.985 1.229 RESID 21 (M): CB 36.964 36.964 36.189 0.775 RESID 21 (M): H 7.022 7.022 7.583 -0.561 RESID 22 (Y): N 123.123 123.123 119.892 3.231 RESID 22 (Y): HA 4.777 4.777 4.611 0.166 RESID 22 (Y): CA 57.988 57.988 58.202 -0.214 RESID 22 (Y): CB 39.356 39.356 39.453 -0.097 RESID 22 (Y): H 8.515 8.515 8.644 -0.129 RESID 23 (V): N 123.811 123.811 123.081 0.730 RESID 23 (V): HA 4.371 4.371 4.415 -0.044 RESID 23 (V): CA 61.503 61.503 61.356 0.147 RESID 23 (V): CB 35.418 35.418 33.146 2.272 RESID 23 (V): H 9.417 9.417 8.345 1.072 RESID 24 (R): N 129.194 129.194 126.549 2.645 RESID 24 (R): HA 3.885 3.885 4.308 -0.423 RESID 24 (R): CA 56.784 56.784 55.985 0.799 RESID 24 (R): CB 30.178 30.178 30.833 -0.655 RESID 24 (R): H 8.892 8.892 8.753 0.139 RESID 25 (I): N 128.158 128.158 123.432 4.726 RESID 25 (I): HA 3.655 3.655 4.026 -0.371 RESID 25 (I): CA 64.879 64.879 59.660 5.220 RESID 25 (I): CB 37.154 37.154 34.327 2.827 RESID 25 (I): H 8.312 8.312 8.134 0.178 RESID 26 (G): N 115.464 115.464 110.987 4.477 RESID 26 (G): CA 44.352 44.352 45.428 -1.076 RESID 26 (G): H 9.389 9.389 8.167 1.222 RESID 27 (T): N 111.341 111.341 115.188 -3.847 RESID 27 (T): HA 4.926 4.926 4.607 0.319 RESID 27 (T): CA 60.299 60.299 60.622 -0.323 RESID 27 (T): CB 72.194 72.194 69.911 2.283 RESID 27 (T): H 7.877 7.877 7.638 0.239 RESID 28 (T): N 108.952 108.952 114.956 -6.004 RESID 28 (T): HA 5.353 5.353 4.546 0.807 RESID 28 (T): CA 59.143 59.143 61.447 -2.304 RESID 28 (T): CB 71.706 71.706 69.389 2.317 RESID 28 (T): H 7.732 7.732 8.204 -0.472 RESID 29 (A): N 122.383 122.383 128.649 -6.266 RESID 29 (A): HA 4.621 4.621 4.600 0.021 RESID 29 (A): CA 51.796 51.796 51.099 0.697 RESID 29 (A): CB 24.556 24.556 21.485 3.071 RESID 29 (A): H 8.634 8.634 8.322 0.312 RESID 30 (T): N 115.881 115.881 114.600 1.281 RESID 30 (T): HA 4.885 4.885 4.749 0.136 RESID 30 (T): CA 62.300 62.300 61.741 0.559 RESID 30 (T): CB 69.265 69.265 70.440 -1.175 RESID 30 (T): H 8.317 8.317 8.154 0.163 RESID 31 (I): N 126.005 126.005 123.776 2.229 RESID 31 (I): HA 4.388 4.388 4.457 -0.069 RESID 31 (I): CA 59.562 59.562 60.258 -0.696 RESID 31 (I): CB 40.634 40.634 40.938 -0.304 RESID 31 (I): H 9.166 9.166 9.009 0.157 RESID 32 (T): N 120.162 120.162 120.596 -0.434 RESID 32 (T): HA 5.300 5.300 5.269 0.032 RESID 32 (T): CA 60.885 60.885 60.629 0.256 RESID 32 (T): CB 69.867 69.867 69.766 0.101 RESID 32 (T): H 8.441 8.441 8.486 -0.045 RESID 33 (A): N 127.525 127.525 126.945 0.580 RESID 33 (A): HA 4.644 4.644 4.707 -0.063 RESID 33 (A): CA 51.975 51.975 51.917 0.058 RESID 33 (A): CB 22.897 22.897 21.658 1.239 RESID 33 (A): H 9.130 9.130 8.650 0.480 RESID 34 (R): N 118.330 118.330 121.612 -3.282 RESID 34 (R): HA 3.814 3.814 4.110 -0.296 RESID 34 (R): CA 57.028 57.028 57.051 -0.023 RESID 34 (R): CB 27.337 27.337 28.078 -0.741 RESID 34 (R): H 9.232 9.232 9.317 -0.085 RESID 35 (G): N 104.002 104.002 104.009 -0.007 RESID 35 (G): CA 45.368 45.368 45.174 0.194 RESID 35 (G): H 8.642 8.642 8.472 0.170 RESID 36 (H): N 119.875 119.875 119.210 0.665 RESID 36 (H): HA 4.703 4.703 4.774 -0.071 RESID 36 (H): CA 54.376 54.376 55.257 -0.881 RESID 36 (H): CB 32.880 32.880 33.227 -0.347 RESID 36 (H): H 8.188 8.188 8.077 0.111 RESID 37 (E): N 119.578 119.578 120.344 -0.766 RESID 37 (E): HA 5.018 5.018 4.864 0.154 RESID 37 (E): CA 55.092 55.092 54.700 0.392 RESID 37 (E): CB 31.863 31.863 30.933 0.930 RESID 37 (E): H 7.991 7.991 8.502 -0.511 RESID 38 (F): N 121.593 121.593 124.100 -2.507 RESID 38 (F): HA 4.755 4.755 4.797 -0.042 RESID 38 (F): CA 56.442 56.442 55.827 0.615 RESID 38 (F): CB 41.569 41.569 40.941 0.628 RESID 38 (F): H 9.149 9.149 9.097 0.052 RESID 39 (E): N 125.332 125.332 126.268 -0.936 RESID 39 (E): HA 5.186 5.186 4.571 0.615 RESID 39 (E): CA 55.531 55.531 55.578 -0.047 RESID 39 (E): CB 30.309 30.309 30.875 -0.566 RESID 39 (E): H 8.539 8.539 9.042 -0.503 RESID 40 (V): N 120.623 120.623 121.377 -0.754 RESID 40 (V): HA 5.396 5.396 4.880 0.516 RESID 40 (V): CA 58.517 58.517 58.739 -0.222 RESID 40 (V): CB 34.287 34.287 34.037 0.250 RESID 40 (V): H 8.773 8.773 7.600 1.173 RESID 41 (E): N 118.742 118.742 119.972 -1.230 RESID 41 (E): HA 4.553 4.553 4.500 0.053 RESID 41 (E): CA 54.359 54.359 55.392 -1.034 RESID 41 (E): CB 32.408 32.408 31.979 0.429 RESID 41 (E): H 7.973 7.973 8.441 -0.468 RESID 42 (A): N 132.540 132.540 128.106 4.434 RESID 42 (A): HA 4.662 4.662 4.633 0.029 RESID 42 (A): CA 50.446 50.446 51.305 -0.859 RESID 42 (A): CB 18.015 18.015 19.866 -1.851 RESID 42 (A): H 8.181 8.181 8.451 -0.270 RESID 43 (K): N 125.936 125.936 122.643 3.293 RESID 43 (K): HA 3.955 3.955 4.418 -0.463 RESID 43 (K): CA 59.648 59.648 56.542 3.106 RESID 43 (K): CB 34.670 34.670 33.404 1.266 RESID 43 (K): H 9.029 9.029 8.699 0.330 RESID 44 (D): N 110.443 110.443 116.232 -5.789 RESID 44 (D): HA 4.338 4.338 4.588 -0.250 RESID 44 (D): CA 53.074 53.074 53.853 -0.779 RESID 44 (D): CB 41.337 41.337 42.381 -1.044 RESID 44 (D): H 7.463 7.463 7.679 -0.216 RESID 45 (Q): N 112.575 112.575 118.162 -5.587 RESID 45 (Q): HA 4.064 4.064 3.934 0.130 RESID 45 (Q): CA 57.663 57.663 57.822 -0.159 RESID 45 (Q): CB 28.047 28.047 28.948 -0.901 RESID 45 (Q): H 8.370 8.370 8.532 -0.162 RESID 46 (N): N 117.659 117.659 118.932 -1.273 RESID 46 (N): HA 4.536 4.536 4.729 -0.193 RESID 46 (N): CA 55.271 55.271 52.767 2.504 RESID 46 (N): CB 38.046 38.046 37.357 0.689 RESID 46 (N): H 8.704 8.704 8.270 0.434 RESID 47 (C): N 112.520 112.520 123.334 -10.814 RESID 47 (C): HA 4.397 4.397 4.603 -0.206 RESID 47 (C): CA 55.075 55.075 58.407 -3.332 RESID 47 (C): CB 36.199 36.199 28.844 7.355 RESID 47 (C): H 8.486 8.486 8.038 0.448 RESID 48 (K): N 116.117 116.117 123.777 -7.660 RESID 48 (K): HA 4.130 4.130 4.566 -0.436 RESID 48 (K): CA 56.865 56.865 54.791 2.075 RESID 48 (K): CB 32.180 32.180 34.355 -2.175 RESID 48 (K): H 7.970 7.970 8.447 -0.477 RESID 49 (V): N 126.872 126.872 119.949 6.923 RESID 49 (V): HA 3.632 3.632 4.082 -0.450 RESID 49 (V): CA 64.782 64.782 63.048 1.734 RESID 49 (V): CB 30.317 30.317 31.408 -1.091 RESID 49 (V): H 8.951 8.951 8.514 0.437 RESID 50 (I): N 132.487 132.487 126.577 5.910 RESID 50 (I): HA 4.135 4.135 4.365 -0.230 RESID 50 (I): CA 60.535 60.535 60.302 0.233 RESID 50 (I): CB 41.659 41.659 42.074 -0.415 RESID 50 (I): H 8.666 8.666 7.691 0.975 RESID 51 (L): N 125.179 125.179 124.223 0.956 RESID 51 (L): HA 5.250 5.250 5.290 -0.040 RESID 51 (L): CA 53.245 53.245 53.649 -0.404 RESID 51 (L): CB 41.146 41.146 44.580 -3.434 RESID 51 (L): H 8.789 8.789 8.054 0.735 RESID 52 (T): N 115.511 115.511 114.834 0.677 RESID 52 (T): HA 4.079 4.079 4.354 -0.275 RESID 52 (T): CA 63.822 63.822 61.991 1.831 RESID 52 (T): CB 68.335 68.335 68.656 -0.321 RESID 52 (T): H 8.528 8.528 8.320 0.208 RESID 53 (N): N 116.941 116.941 119.695 -2.754 RESID 53 (N): HA 4.514 4.514 4.829 -0.315 RESID 53 (N): CA 52.740 52.740 52.656 0.084 RESID 53 (N): CB 37.314 37.314 37.877 -0.563 RESID 53 (N): H 8.149 8.149 8.224 -0.075 RESID 54 (G): N 106.580 106.580 106.678 -0.098 RESID 54 (G): CA 45.735 45.735 46.035 -0.300 RESID 54 (G): H 7.949 7.949 8.602 -0.653 RESID 55 (K): N 120.679 120.679 116.339 4.340 RESID 55 (K): HA 4.251 4.251 4.570 -0.319 RESID 55 (K): CA 55.848 55.848 54.181 1.667 RESID 55 (K): CB 32.595 32.595 34.927 -2.332 RESID 55 (K): H 7.806 7.806 7.704 0.102 RESID 56 (Q): N 119.471 119.471 118.814 0.657 RESID 56 (Q): HA 4.114 4.114 4.461 -0.347 RESID 56 (Q): CA 55.865 55.865 54.163 1.702 RESID 56 (Q): CB 29.228 29.228 30.763 -1.535 RESID 56 (Q): H 8.241 8.241 8.430 -0.189 RESID 57 (A): N 129.241 129.241 125.840 3.401 RESID 57 (A): HA 4.136 4.136 3.961 0.175 RESID 57 (A): CA 50.210 50.210 50.923 -0.713 RESID 57 (A): CB 18.056 18.056 17.553 0.503 RESID 57 (A): H 8.667 8.667 8.341 0.326 RESID 58 (P): HA 4.181 4.181 4.263 -0.082 RESID 58 (P): CA 62.162 62.162 61.836 0.326 RESID 58 (P): CB 31.226 31.226 31.780 -0.554 RESID 59 (D): N 120.839 120.839 117.301 3.538 RESID 59 (D): HA 4.151 4.151 4.503 -0.352 RESID 59 (D): CA 56.483 56.483 55.721 0.762 RESID 59 (D): CB 40.568 40.568 41.035 -0.467 RESID 59 (D): H 8.576 8.576 8.522 0.054 RESID 60 (W): N 114.095 114.095 117.549 -3.454 RESID 60 (W): HA 4.460 4.460 4.829 -0.369 RESID 60 (W): CA 54.579 54.579 55.163 -0.584 RESID 60 (W): CB 29.366 29.366 28.761 0.605 RESID 60 (W): H 6.701 6.701 7.184 -0.483 RESID 61 (L): N 123.142 123.142 121.370 1.772 RESID 61 (L): HA 4.743 4.743 4.319 0.424 RESID 61 (L): CA 54.839 54.839 53.172 1.667 RESID 61 (L): CB 42.083 42.083 43.293 -1.210 RESID 61 (L): H 6.541 6.541 6.943 -0.402 RESID 62 (A): N 131.106 131.106 125.353 5.753 RESID 62 (A): HA 4.644 4.644 4.470 0.174 RESID 62 (A): CA 50.478 50.478 51.159 -0.681 RESID 62 (A): CB 23.434 23.434 22.119 1.315 RESID 62 (A): H 8.993 8.993 7.816 1.177 RESID 63 (A): N 118.796 118.796 120.859 -2.063 RESID 63 (A): HA 5.633 5.633 4.754 0.879 RESID 63 (A): CA 51.143 51.143 52.064 -0.921 RESID 63 (A): CB 22.490 22.490 21.413 1.077 RESID 63 (A): H 8.139 8.139 8.222 -0.083 RESID 64 (E): N 116.715 116.715 123.444 -6.729 RESID 64 (E): HA 4.902 4.902 4.928 -0.026 RESID 64 (E): CA 53.009 53.009 53.637 -0.628 RESID 64 (E): CB 32.619 32.619 31.750 0.869 RESID 64 (E): H 8.563 8.563 8.277 0.286 RESID 65 (P): HA 5.486 5.486 4.413 1.073 RESID 65 (P): CA 62.878 62.878 63.141 -0.263 RESID 65 (P): CB 32.606 32.606 32.558 0.048 N HA C CA CB H RESID 3 (A): -0.739 -0.067 ----- 0.666 0.405 -0.087 RESID 4 (R): -2.540 -0.371 ----- 0.756 0.027 0.793 RESID 5 (F): 0.817 0.604 ----- 0.293 0.949 0.918 RESID 6 (C): 0.013 0.337 ----- -3.836 8.392 0.891 RESID 7 (V): 8.791 0.038 ----- -0.739 -3.586 0.846 RESID 8 (Y): 0.521 0.327 ----- 0.657 -1.413 0.335 RESID 9 (Y): -1.432 0.403 ----- -0.104 1.511 1.697 RESID 10 (D): -0.832 0.155 ----- 0.442 -3.589 0.478 RESID 11 (G): 6.033 ----- ----- -2.334 ----- 0.537 RESID 12 (H): -6.748 -0.054 ----- 1.765 -1.434 0.301 RESID 13 (L): -1.224 0.514 ----- -2.129 -0.997 -0.258 RESID 14 (P): ----- -0.588 ----- 1.414 -0.186 ----- RESID 15 (A): -4.797 -0.114 ----- 0.696 0.528 0.285 RESID 16 (T): -10.300 0.110 ----- -0.714 0.779 -0.386 RESID 17 (R): -0.171 0.491 ----- -0.848 -0.727 0.242 RESID 18 (V): 1.291 -0.005 ----- -0.001 1.362 -0.114 RESID 19 (L): 3.143 -0.531 ----- 2.179 -0.821 0.092 RESID 20 (L): -2.183 0.248 ----- -0.480 -0.213 1.093 RESID 21 (M): 2.299 -0.203 ----- 1.229 0.775 -0.561 RESID 22 (Y): 3.231 0.166 ----- -0.214 -0.097 -0.129 RESID 23 (V): 0.730 -0.044 ----- 0.147 2.272 1.072 RESID 24 (R): 2.645 -0.423 ----- 0.799 -0.655 0.139 RESID 25 (I): 4.726 -0.371 ----- 5.220 2.827 0.178 RESID 26 (G): 4.477 ----- ----- -1.076 ----- 1.222 RESID 27 (T): -3.847 0.319 ----- -0.323 2.283 0.239 RESID 28 (T): -6.004 0.807 ----- -2.304 2.317 -0.472 RESID 29 (A): -6.266 0.021 ----- 0.697 3.071 0.312 RESID 30 (T): 1.281 0.136 ----- 0.559 -1.175 0.163 RESID 31 (I): 2.229 -0.069 ----- -0.696 -0.304 0.157 RESID 32 (T): -0.434 0.032 ----- 0.256 0.101 -0.045 RESID 33 (A): 0.580 -0.063 ----- 0.058 1.239 0.480 RESID 34 (R): -3.282 -0.296 ----- -0.023 -0.741 -0.085 RESID 35 (G): -0.007 ----- ----- 0.194 ----- 0.170 RESID 36 (H): 0.665 -0.071 ----- -0.881 -0.347 0.111 RESID 37 (E): -0.766 0.154 ----- 0.392 0.930 -0.511 RESID 38 (F): -2.507 -0.042 ----- 0.615 0.628 0.052 RESID 39 (E): -0.936 0.615 ----- -0.047 -0.566 -0.503 RESID 40 (V): -0.754 0.516 ----- -0.222 0.250 1.173 RESID 41 (E): -1.230 0.053 ----- -1.034 0.429 -0.468 RESID 42 (A): 4.434 0.029 ----- -0.859 -1.851 -0.270 RESID 43 (K): 3.293 -0.463 ----- 3.106 1.266 0.330 RESID 44 (D): -5.789 -0.250 ----- -0.779 -1.044 -0.216 RESID 45 (Q): -5.587 0.130 ----- -0.159 -0.901 -0.162 RESID 46 (N): -1.273 -0.193 ----- 2.504 0.689 0.434 RESID 47 (C): -10.814 -0.206 ----- -3.332 7.355 0.448 RESID 48 (K): -7.660 -0.436 ----- 2.075 -2.175 -0.477 RESID 49 (V): 6.923 -0.450 ----- 1.734 -1.091 0.437 RESID 50 (I): 5.910 -0.230 ----- 0.233 -0.415 0.975 RESID 51 (L): 0.956 -0.040 ----- -0.404 -3.434 0.735 RESID 52 (T): 0.677 -0.275 ----- 1.831 -0.321 0.208 RESID 53 (N): -2.754 -0.315 ----- 0.084 -0.563 -0.075 RESID 54 (G): -0.098 ----- ----- -0.300 ----- -0.653 RESID 55 (K): 4.340 -0.319 ----- 1.667 -2.332 0.102 RESID 56 (Q): 0.657 -0.347 ----- 1.702 -1.535 -0.189 RESID 57 (A): 3.401 0.175 ----- -0.713 0.503 0.326 RESID 58 (P): ----- -0.082 ----- 0.326 -0.554 ----- RESID 59 (D): 3.538 -0.352 ----- 0.762 -0.467 0.054 RESID 60 (W): -3.454 -0.369 ----- -0.584 0.605 -0.483 RESID 61 (L): 1.772 0.424 ----- 1.667 -1.210 -0.402 RESID 62 (A): 5.753 0.174 ----- -0.681 1.315 1.177 RESID 63 (A): -2.063 0.879 ----- -0.921 1.077 -0.083 RESID 64 (E): -6.729 -0.026 ----- -0.628 0.869 0.286 RESID 65 (P): ----- 1.073 ----- -0.263 0.048 ----- DATA CS_STAT_INFO N RMS: 4.095 ppm Count: 60 Average Difference: 0.302 +/- 4.118 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 68 Average Difference: -0.041 +/- 0.367 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: 1.424 ppm Count: 64 Average Difference: -0.142 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 2.011 ppm Count: 60 Average Difference: -0.157 +/- 2.021 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 60 Average Difference: -0.214 +/- 0.526 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.592 -0.206 RESID 2 (P): CA 62.756 62.756 62.720 0.036 RESID 2 (P): CB 32.034 32.034 33.041 -1.007 RESID 3 (A): N 124.343 124.343 123.288 1.055 RESID 3 (A): HA 4.306 4.306 4.582 -0.276 RESID 3 (A): CA 52.756 52.756 51.558 1.198 RESID 3 (A): CB 19.935 19.935 20.592 -0.657 RESID 3 (A): H 8.192 8.192 8.434 -0.242 RESID 4 (R): N 119.928 119.928 120.236 -0.308 RESID 4 (R): HA 4.323 4.323 4.542 -0.219 RESID 4 (R): CA 56.231 56.231 55.773 0.458 RESID 4 (R): CB 33.629 33.629 32.711 0.918 RESID 4 (R): H 9.195 9.195 8.360 0.835 RESID 5 (F): N 119.084 119.084 119.811 -0.727 RESID 5 (F): HA 5.321 5.321 4.670 0.651 RESID 5 (F): CA 56.914 56.914 57.170 -0.256 RESID 5 (F): CB 43.554 43.554 43.462 0.093 RESID 5 (F): H 9.242 9.242 8.246 0.996 RESID 6 (C): N 116.173 116.173 118.770 -2.597 RESID 6 (C): HA 5.281 5.281 5.031 0.250 RESID 6 (C): CA 54.262 54.262 58.592 -4.330 RESID 6 (C): CB 39.730 39.730 29.940 9.790 RESID 6 (C): H 9.204 9.204 8.786 0.418 RESID 7 (V): N 126.228 126.228 119.373 6.855 RESID 7 (V): HA 4.314 4.314 4.726 -0.412 RESID 7 (V): CA 60.665 60.665 58.939 1.726 RESID 7 (V): CB 32.359 32.359 34.038 -1.679 RESID 7 (V): H 9.474 9.474 9.020 0.454 RESID 8 (Y): N 123.478 123.478 123.279 0.199 RESID 8 (Y): HA 5.120 5.120 4.847 0.273 RESID 8 (Y): CA 57.174 57.174 56.512 0.662 RESID 8 (Y): CB 40.918 40.918 42.042 -1.124 RESID 8 (Y): H 8.195 8.195 7.708 0.487 RESID 9 (Y): N 119.745 119.745 122.659 -2.914 RESID 9 (Y): HA 5.209 5.209 4.736 0.473 RESID 9 (Y): CA 56.930 56.930 56.998 -0.068 RESID 9 (Y): CB 44.026 44.026 42.182 1.843 RESID 9 (Y): H 9.410 9.410 7.792 1.618 RESID 10 (D): N 118.515 118.515 118.558 -0.043 RESID 10 (D): HA 5.203 5.203 5.058 0.145 RESID 10 (D): CA 52.879 52.879 52.928 -0.049 RESID 10 (D): CB 41.522 41.522 45.020 -3.498 RESID 10 (D): H 8.948 8.948 8.467 0.481 RESID 11 (G): N 114.853 114.853 109.077 5.776 RESID 11 (G): CA 44.213 44.213 46.701 -2.488 RESID 11 (G): H 9.014 9.014 8.747 0.267 RESID 12 (H): N 114.423 114.423 122.749 -8.326 RESID 12 (H): HA 4.415 4.415 4.504 -0.089 RESID 12 (H): CA 56.572 56.572 55.770 0.802 RESID 12 (H): CB 32.017 32.017 32.598 -0.581 RESID 12 (H): H 8.133 8.133 8.165 -0.032 RESID 13 (L): N 123.763 123.763 124.767 -1.004 RESID 13 (L): HA 4.777 4.777 4.311 0.466 RESID 13 (L): CA 52.049 52.049 54.236 -2.187 RESID 13 (L): CB 41.569 41.569 42.423 -0.855 RESID 13 (L): H 8.385 8.385 8.592 -0.207 RESID 14 (P): HA 3.707 3.707 4.327 -0.620 RESID 14 (P): CA 65.579 65.579 64.207 1.372 RESID 14 (P): CB 31.895 31.895 32.031 -0.136 RESID 15 (A): N 115.114 115.114 121.072 -5.958 RESID 15 (A): HA 4.149 4.149 4.298 -0.149 RESID 15 (A): CA 54.628 54.628 54.129 0.499 RESID 15 (A): CB 19.577 19.577 18.971 0.605 RESID 15 (A): H 8.162 8.162 8.152 0.010 RESID 16 (T): N 102.057 102.057 111.791 -9.734 RESID 16 (T): HA 4.553 4.553 4.430 0.123 RESID 16 (T): CA 60.331 60.331 61.206 -0.875 RESID 16 (T): CB 70.574 70.574 69.953 0.621 RESID 16 (T): H 7.153 7.153 7.714 -0.561 RESID 17 (R): N 122.509 122.509 123.611 -1.102 RESID 17 (R): HA 4.716 4.716 4.218 0.498 RESID 17 (R): CA 56.296 56.296 57.242 -0.946 RESID 17 (R): CB 30.021 30.021 30.722 -0.701 RESID 17 (R): H 7.901 7.901 7.628 0.273 RESID 18 (V): N 122.027 122.027 120.681 1.346 RESID 18 (V): HA 4.293 4.293 4.245 0.048 RESID 18 (V): CA 61.462 61.462 61.842 -0.380 RESID 18 (V): CB 35.247 35.247 34.362 0.885 RESID 18 (V): H 8.568 8.568 8.628 -0.060 RESID 19 (L): N 130.327 130.327 127.236 3.091 RESID 19 (L): HA 3.718 3.718 3.913 -0.195 RESID 19 (L): CA 57.467 57.467 55.306 2.161 RESID 19 (L): CB 41.862 41.862 42.542 -0.680 RESID 19 (L): H 8.670 8.670 8.449 0.221 RESID 20 (L): N 126.389 126.389 128.312 -1.923 RESID 20 (L): HA 4.588 4.588 4.276 0.312 RESID 20 (L): CA 55.873 55.873 56.241 -0.368 RESID 20 (L): CB 42.513 42.513 42.662 -0.149 RESID 20 (L): H 9.236 9.236 7.997 1.239 RESID 21 (M): N 114.450 114.450 112.042 2.408 RESID 21 (M): HA 4.423 4.423 4.550 -0.127 RESID 21 (M): CA 56.214 56.214 54.885 1.329 RESID 21 (M): CB 36.964 36.964 36.569 0.395 RESID 21 (M): H 7.022 7.022 7.481 -0.459 RESID 22 (Y): N 123.123 123.123 120.390 2.733 RESID 22 (Y): HA 4.777 4.777 4.527 0.250 RESID 22 (Y): CA 57.988 57.988 58.455 -0.467 RESID 22 (Y): CB 39.356 39.356 38.810 0.545 RESID 22 (Y): H 8.515 8.515 8.711 -0.196 RESID 23 (V): N 123.811 123.811 124.594 -0.783 RESID 23 (V): HA 4.371 4.371 4.357 0.014 RESID 23 (V): CA 61.503 61.503 61.486 0.017 RESID 23 (V): CB 35.418 35.418 32.373 3.045 RESID 23 (V): H 9.417 9.417 8.408 1.009 RESID 24 (R): N 129.194 129.194 127.225 1.969 RESID 24 (R): HA 3.885 3.885 4.514 -0.629 RESID 24 (R): CA 56.784 56.784 56.057 0.727 RESID 24 (R): CB 30.178 30.178 30.778 -0.600 RESID 24 (R): H 8.892 8.892 8.750 0.142 RESID 25 (I): N 128.158 128.158 123.634 4.524 RESID 25 (I): HA 3.655 3.655 4.013 -0.358 RESID 25 (I): CA 64.879 64.879 61.093 3.785 RESID 25 (I): CB 37.154 37.154 35.312 1.842 RESID 25 (I): H 8.312 8.312 8.322 -0.010 RESID 26 (G): N 115.464 115.464 110.212 5.252 RESID 26 (G): CA 44.352 44.352 45.341 -0.989 RESID 26 (G): H 9.389 9.389 8.113 1.276 RESID 27 (T): N 111.341 111.341 115.180 -3.839 RESID 27 (T): HA 4.926 4.926 4.615 0.311 RESID 27 (T): CA 60.299 60.299 61.028 -0.729 RESID 27 (T): CB 72.194 72.194 70.594 1.600 RESID 27 (T): H 7.877 7.877 7.650 0.227 RESID 28 (T): N 108.952 108.952 115.417 -6.465 RESID 28 (T): HA 5.353 5.353 4.537 0.816 RESID 28 (T): CA 59.143 59.143 61.359 -2.216 RESID 28 (T): CB 71.706 71.706 69.477 2.229 RESID 28 (T): H 7.732 7.732 8.286 -0.554 RESID 29 (A): N 122.383 122.383 129.285 -6.902 RESID 29 (A): HA 4.621 4.621 4.675 -0.054 RESID 29 (A): CA 51.796 51.796 51.258 0.538 RESID 29 (A): CB 24.556 24.556 21.565 2.991 RESID 29 (A): H 8.634 8.634 8.496 0.138 RESID 30 (T): N 115.881 115.881 114.183 1.698 RESID 30 (T): HA 4.885 4.885 4.829 0.056 RESID 30 (T): CA 62.300 62.300 61.288 1.012 RESID 30 (T): CB 69.265 69.265 70.691 -1.426 RESID 30 (T): H 8.317 8.317 8.128 0.189 RESID 31 (I): N 126.005 126.005 123.762 2.243 RESID 31 (I): HA 4.388 4.388 4.380 0.008 RESID 31 (I): CA 59.562 59.562 60.291 -0.729 RESID 31 (I): CB 40.634 40.634 40.439 0.195 RESID 31 (I): H 9.166 9.166 9.034 0.132 RESID 32 (T): N 120.162 120.162 121.698 -1.536 RESID 32 (T): HA 5.300 5.300 5.151 0.149 RESID 32 (T): CA 60.885 60.885 60.640 0.245 RESID 32 (T): CB 69.867 69.867 69.091 0.776 RESID 32 (T): H 8.441 8.441 8.529 -0.088 RESID 33 (A): N 127.525 127.525 127.146 0.379 RESID 33 (A): HA 4.644 4.644 4.699 -0.055 RESID 33 (A): CA 51.975 51.975 52.096 -0.121 RESID 33 (A): CB 22.897 22.897 21.928 0.969 RESID 33 (A): H 9.130 9.130 8.811 0.319 RESID 34 (R): N 118.330 118.330 121.824 -3.494 RESID 34 (R): HA 3.814 3.814 4.118 -0.304 RESID 34 (R): CA 57.028 57.028 56.846 0.182 RESID 34 (R): CB 27.337 27.337 28.034 -0.697 RESID 34 (R): H 9.232 9.232 9.309 -0.077 RESID 35 (G): N 104.002 104.002 104.487 -0.485 RESID 35 (G): CA 45.368 45.368 45.337 0.031 RESID 35 (G): H 8.642 8.642 8.531 0.111 RESID 36 (H): N 119.875 119.875 119.022 0.853 RESID 36 (H): HA 4.703 4.703 4.744 -0.041 RESID 36 (H): CA 54.376 54.376 55.151 -0.775 RESID 36 (H): CB 32.880 32.880 33.268 -0.388 RESID 36 (H): H 8.188 8.188 7.889 0.299 RESID 37 (E): N 119.578 119.578 122.040 -2.462 RESID 37 (E): HA 5.018 5.018 4.897 0.121 RESID 37 (E): CA 55.092 55.092 54.732 0.360 RESID 37 (E): CB 31.863 31.863 30.775 1.088 RESID 37 (E): H 7.991 7.991 8.535 -0.544 RESID 38 (F): N 121.593 121.593 124.402 -2.809 RESID 38 (F): HA 4.755 4.755 4.770 -0.015 RESID 38 (F): CA 56.442 56.442 56.047 0.395 RESID 38 (F): CB 41.569 41.569 40.942 0.627 RESID 38 (F): H 9.149 9.149 9.133 0.016 RESID 39 (E): N 125.332 125.332 125.937 -0.605 RESID 39 (E): HA 5.186 5.186 4.623 0.563 RESID 39 (E): CA 55.531 55.531 55.164 0.366 RESID 39 (E): CB 30.309 30.309 30.455 -0.146 RESID 39 (E): H 8.539 8.539 9.039 -0.500 RESID 40 (V): N 120.623 120.623 120.394 0.229 RESID 40 (V): HA 5.396 5.396 4.807 0.589 RESID 40 (V): CA 58.517 58.517 59.399 -0.882 RESID 40 (V): CB 34.287 34.287 34.495 -0.208 RESID 40 (V): H 8.773 8.773 7.746 1.027 RESID 41 (E): N 118.742 118.742 120.792 -2.050 RESID 41 (E): HA 4.553 4.553 4.594 -0.041 RESID 41 (E): CA 54.359 54.359 55.219 -0.860 RESID 41 (E): CB 32.408 32.408 32.312 0.096 RESID 41 (E): H 7.973 7.973 8.535 -0.562 RESID 42 (A): N 132.540 132.540 127.402 5.138 RESID 42 (A): HA 4.662 4.662 4.588 0.074 RESID 42 (A): CA 50.446 50.446 51.325 -0.879 RESID 42 (A): CB 18.015 18.015 19.683 -1.668 RESID 42 (A): H 8.181 8.181 8.519 -0.338 RESID 43 (K): N 125.936 125.936 122.248 3.688 RESID 43 (K): HA 3.955 3.955 4.411 -0.456 RESID 43 (K): CA 59.648 59.648 56.499 3.149 RESID 43 (K): CB 34.670 34.670 33.332 1.338 RESID 43 (K): H 9.029 9.029 8.907 0.122 RESID 44 (D): N 110.443 110.443 116.390 -5.947 RESID 44 (D): HA 4.338 4.338 4.635 -0.297 RESID 44 (D): CA 53.074 53.074 53.568 -0.494 RESID 44 (D): CB 41.337 41.337 41.784 -0.447 RESID 44 (D): H 7.463 7.463 7.636 -0.173 RESID 45 (Q): N 112.575 112.575 115.106 -2.531 RESID 45 (Q): HA 4.064 4.064 3.908 0.156 RESID 45 (Q): CA 57.663 57.663 57.627 0.036 RESID 45 (Q): CB 28.047 28.047 28.847 -0.800 RESID 45 (Q): H 8.370 8.370 8.353 0.017 RESID 46 (N): N 117.659 117.659 119.843 -2.184 RESID 46 (N): HA 4.536 4.536 4.767 -0.231 RESID 46 (N): CA 55.271 55.271 53.189 2.082 RESID 46 (N): CB 38.046 38.046 37.845 0.201 RESID 46 (N): H 8.704 8.704 7.982 0.722 RESID 47 (C): N 112.520 112.520 122.388 -9.868 RESID 47 (C): HA 4.397 4.397 4.612 -0.215 RESID 47 (C): CA 55.075 55.075 58.451 -3.376 RESID 47 (C): CB 36.199 36.199 28.967 7.232 RESID 47 (C): H 8.486 8.486 7.996 0.490 RESID 48 (K): N 116.117 116.117 124.463 -8.346 RESID 48 (K): HA 4.130 4.130 4.558 -0.428 RESID 48 (K): CA 56.865 56.865 54.856 2.009 RESID 48 (K): CB 32.180 32.180 34.538 -2.358 RESID 48 (K): H 7.970 7.970 8.442 -0.472 RESID 49 (V): N 126.872 126.872 120.304 6.568 RESID 49 (V): HA 3.632 3.632 4.072 -0.440 RESID 49 (V): CA 64.782 64.782 62.879 1.903 RESID 49 (V): CB 30.317 30.317 30.633 -0.316 RESID 49 (V): H 8.951 8.951 8.555 0.396 RESID 50 (I): N 132.487 132.487 126.622 5.865 RESID 50 (I): HA 4.135 4.135 4.354 -0.219 RESID 50 (I): CA 60.535 60.535 60.385 0.150 RESID 50 (I): CB 41.659 41.659 42.100 -0.441 RESID 50 (I): H 8.666 8.666 7.640 1.026 RESID 51 (L): N 125.179 125.179 123.152 2.027 RESID 51 (L): HA 5.250 5.250 5.339 -0.089 RESID 51 (L): CA 53.245 53.245 53.353 -0.108 RESID 51 (L): CB 41.146 41.146 44.647 -3.501 RESID 51 (L): H 8.789 8.789 8.089 0.700 RESID 52 (T): N 115.511 115.511 112.754 2.757 RESID 52 (T): HA 4.079 4.079 4.377 -0.298 RESID 52 (T): CA 63.822 63.822 63.262 0.560 RESID 52 (T): CB 68.335 68.335 68.848 -0.513 RESID 52 (T): H 8.528 8.528 8.679 -0.151 RESID 53 (N): N 116.941 116.941 119.536 -2.595 RESID 53 (N): HA 4.514 4.514 4.748 -0.234 RESID 53 (N): CA 52.740 52.740 51.824 0.916 RESID 53 (N): CB 37.314 37.314 36.932 0.382 RESID 53 (N): H 8.149 8.149 7.843 0.306 RESID 54 (G): N 106.580 106.580 106.742 -0.162 RESID 54 (G): CA 45.735 45.735 45.840 -0.105 RESID 54 (G): H 7.949 7.949 8.468 -0.519 RESID 55 (K): N 120.679 120.679 118.403 2.276 RESID 55 (K): HA 4.251 4.251 4.596 -0.345 RESID 55 (K): CA 55.848 55.848 54.822 1.026 RESID 55 (K): CB 32.595 32.595 35.988 -3.393 RESID 55 (K): H 7.806 7.806 7.759 0.047 RESID 56 (Q): N 119.471 119.471 119.806 -0.335 RESID 56 (Q): HA 4.114 4.114 4.540 -0.426 RESID 56 (Q): CA 55.865 55.865 54.200 1.665 RESID 56 (Q): CB 29.228 29.228 31.069 -1.841 RESID 56 (Q): H 8.241 8.241 8.494 -0.253 RESID 57 (A): N 129.241 129.241 125.579 3.662 RESID 57 (A): HA 4.136 4.136 3.949 0.187 RESID 57 (A): CA 50.210 50.210 50.642 -0.432 RESID 57 (A): CB 18.056 18.056 17.590 0.466 RESID 57 (A): H 8.667 8.667 8.204 0.463 RESID 58 (P): HA 4.181 4.181 4.275 -0.094 RESID 58 (P): CA 62.162 62.162 61.732 0.430 RESID 58 (P): CB 31.226 31.226 31.759 -0.533 RESID 59 (D): N 120.839 120.839 117.000 3.839 RESID 59 (D): HA 4.151 4.151 4.501 -0.350 RESID 59 (D): CA 56.483 56.483 55.176 1.307 RESID 59 (D): CB 40.568 40.568 40.895 -0.327 RESID 59 (D): H 8.576 8.576 8.489 0.087 RESID 60 (W): N 114.095 114.095 117.044 -2.949 RESID 60 (W): HA 4.460 4.460 4.829 -0.369 RESID 60 (W): CA 54.579 54.579 55.043 -0.464 RESID 60 (W): CB 29.366 29.366 28.646 0.720 RESID 60 (W): H 6.701 6.701 7.180 -0.479 RESID 61 (L): N 123.142 123.142 121.191 1.951 RESID 61 (L): HA 4.743 4.743 4.300 0.443 RESID 61 (L): CA 54.839 54.839 53.066 1.773 RESID 61 (L): CB 42.083 42.083 43.506 -1.423 RESID 61 (L): H 6.541 6.541 6.950 -0.409 RESID 62 (A): N 131.106 131.106 125.004 6.102 RESID 62 (A): HA 4.644 4.644 4.463 0.181 RESID 62 (A): CA 50.478 50.478 51.175 -0.697 RESID 62 (A): CB 23.434 23.434 22.148 1.286 RESID 62 (A): H 8.993 8.993 7.720 1.273 RESID 63 (A): N 118.796 118.796 121.203 -2.407 RESID 63 (A): HA 5.633 5.633 4.845 0.788 RESID 63 (A): CA 51.143 51.143 52.138 -0.995 RESID 63 (A): CB 22.490 22.490 21.259 1.231 RESID 63 (A): H 8.139 8.139 8.255 -0.116 RESID 64 (E): N 116.715 116.715 123.736 -7.021 RESID 64 (E): HA 4.902 4.902 4.923 -0.021 RESID 64 (E): CA 53.009 53.009 53.675 -0.666 RESID 64 (E): CB 32.619 32.619 31.345 1.274 RESID 64 (E): H 8.563 8.563 8.229 0.334 RESID 65 (P): HA 5.486 5.486 4.515 0.971 RESID 65 (P): CA 62.878 62.878 63.270 -0.392 RESID 65 (P): CB 32.606 32.606 32.797 -0.191 N HA C CA CB H RESID 3 (A): 1.055 -0.276 ----- 1.198 -0.657 -0.242 RESID 4 (R): -0.308 -0.219 ----- 0.458 0.918 0.835 RESID 5 (F): -0.727 0.651 ----- -0.256 0.093 0.996 RESID 6 (C): -2.597 0.250 ----- -4.330 9.790 0.418 RESID 7 (V): 6.855 -0.412 ----- 1.726 -1.679 0.454 RESID 8 (Y): 0.199 0.273 ----- 0.662 -1.124 0.487 RESID 9 (Y): -2.914 0.473 ----- -0.068 1.843 1.618 RESID 10 (D): -0.043 0.145 ----- -0.049 -3.498 0.481 RESID 11 (G): 5.776 ----- ----- -2.488 ----- 0.267 RESID 12 (H): -8.326 -0.089 ----- 0.802 -0.581 -0.032 RESID 13 (L): -1.004 0.466 ----- -2.187 -0.855 -0.207 RESID 14 (P): ----- -0.620 ----- 1.372 -0.136 ----- RESID 15 (A): -5.958 -0.149 ----- 0.499 0.605 0.010 RESID 16 (T): -9.734 0.123 ----- -0.875 0.621 -0.561 RESID 17 (R): -1.102 0.498 ----- -0.946 -0.701 0.273 RESID 18 (V): 1.346 0.048 ----- -0.380 0.885 -0.060 RESID 19 (L): 3.091 -0.195 ----- 2.161 -0.680 0.221 RESID 20 (L): -1.923 0.312 ----- -0.368 -0.149 1.239 RESID 21 (M): 2.408 -0.127 ----- 1.329 0.395 -0.459 RESID 22 (Y): 2.733 0.250 ----- -0.467 0.545 -0.196 RESID 23 (V): -0.783 0.014 ----- 0.017 3.045 1.009 RESID 24 (R): 1.969 -0.629 ----- 0.727 -0.600 0.142 RESID 25 (I): 4.524 -0.358 ----- 3.785 1.842 -0.010 RESID 26 (G): 5.252 ----- ----- -0.989 ----- 1.276 RESID 27 (T): -3.839 0.311 ----- -0.729 1.600 0.227 RESID 28 (T): -6.465 0.816 ----- -2.216 2.229 -0.554 RESID 29 (A): -6.902 -0.054 ----- 0.538 2.991 0.138 RESID 30 (T): 1.698 0.056 ----- 1.012 -1.426 0.189 RESID 31 (I): 2.243 0.008 ----- -0.729 0.195 0.132 RESID 32 (T): -1.536 0.149 ----- 0.245 0.776 -0.088 RESID 33 (A): 0.379 -0.055 ----- -0.121 0.969 0.319 RESID 34 (R): -3.494 -0.304 ----- 0.182 -0.697 -0.077 RESID 35 (G): -0.485 ----- ----- 0.031 ----- 0.111 RESID 36 (H): 0.853 -0.041 ----- -0.775 -0.388 0.299 RESID 37 (E): -2.462 0.121 ----- 0.360 1.088 -0.544 RESID 38 (F): -2.809 -0.015 ----- 0.395 0.627 0.016 RESID 39 (E): -0.605 0.563 ----- 0.366 -0.146 -0.500 RESID 40 (V): 0.229 0.589 ----- -0.882 -0.208 1.027 RESID 41 (E): -2.050 -0.041 ----- -0.860 0.096 -0.562 RESID 42 (A): 5.138 0.074 ----- -0.879 -1.668 -0.338 RESID 43 (K): 3.688 -0.456 ----- 3.149 1.338 0.122 RESID 44 (D): -5.947 -0.297 ----- -0.494 -0.447 -0.173 RESID 45 (Q): -2.531 0.156 ----- 0.036 -0.800 0.017 RESID 46 (N): -2.184 -0.231 ----- 2.082 0.201 0.722 RESID 47 (C): -9.868 -0.215 ----- -3.376 7.232 0.490 RESID 48 (K): -8.346 -0.428 ----- 2.009 -2.358 -0.472 RESID 49 (V): 6.568 -0.440 ----- 1.903 -0.316 0.396 RESID 50 (I): 5.865 -0.219 ----- 0.150 -0.441 1.026 RESID 51 (L): 2.027 -0.089 ----- -0.108 -3.501 0.700 RESID 52 (T): 2.757 -0.298 ----- 0.560 -0.513 -0.151 RESID 53 (N): -2.595 -0.234 ----- 0.916 0.382 0.306 RESID 54 (G): -0.162 ----- ----- -0.105 ----- -0.519 RESID 55 (K): 2.276 -0.345 ----- 1.026 -3.393 0.047 RESID 56 (Q): -0.335 -0.426 ----- 1.665 -1.841 -0.253 RESID 57 (A): 3.662 0.187 ----- -0.432 0.466 0.463 RESID 58 (P): ----- -0.094 ----- 0.430 -0.533 ----- RESID 59 (D): 3.839 -0.350 ----- 1.307 -0.327 0.087 RESID 60 (W): -2.949 -0.369 ----- -0.464 0.720 -0.479 RESID 61 (L): 1.951 0.443 ----- 1.773 -1.423 -0.409 RESID 62 (A): 6.102 0.181 ----- -0.697 1.286 1.273 RESID 63 (A): -2.407 0.788 ----- -0.995 1.231 -0.116 RESID 64 (E): -7.021 -0.021 ----- -0.666 1.274 0.334 RESID 65 (P): ----- 0.971 ----- -0.392 -0.191 ----- DATA CS_STAT_INFO N RMS: 4.111 ppm Count: 60 Average Difference: 0.432 +/- 4.123 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 68 Average Difference: -0.034 +/- 0.366 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: 1.363 ppm Count: 64 Average Difference: -0.103 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 2.068 ppm Count: 60 Average Difference: -0.217 +/- 2.073 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 60 Average Difference: -0.186 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.534 -0.148 RESID 2 (P): CA 62.756 62.756 62.280 0.476 RESID 2 (P): CB 32.034 32.034 32.404 -0.369 RESID 3 (A): N 124.343 124.343 122.802 1.541 RESID 3 (A): HA 4.306 4.306 4.485 -0.179 RESID 3 (A): CA 52.756 52.756 51.798 0.958 RESID 3 (A): CB 19.935 19.935 19.425 0.510 RESID 3 (A): H 8.192 8.192 8.225 -0.033 RESID 4 (R): N 119.928 119.928 122.869 -2.941 RESID 4 (R): HA 4.323 4.323 4.544 -0.221 RESID 4 (R): CA 56.231 56.231 55.250 0.981 RESID 4 (R): CB 33.629 33.629 31.534 2.095 RESID 4 (R): H 9.195 9.195 8.382 0.813 RESID 5 (F): N 119.084 119.084 120.096 -1.012 RESID 5 (F): HA 5.321 5.321 4.743 0.578 RESID 5 (F): CA 56.914 56.914 57.253 -0.339 RESID 5 (F): CB 43.554 43.554 43.354 0.200 RESID 5 (F): H 9.242 9.242 8.259 0.983 RESID 6 (C): N 116.173 116.173 118.862 -2.689 RESID 6 (C): HA 5.281 5.281 5.023 0.258 RESID 6 (C): CA 54.262 54.262 58.343 -4.081 RESID 6 (C): CB 39.730 39.730 29.872 9.858 RESID 6 (C): H 9.204 9.204 8.657 0.547 RESID 7 (V): N 126.228 126.228 117.739 8.489 RESID 7 (V): HA 4.314 4.314 4.657 -0.343 RESID 7 (V): CA 60.665 60.665 59.791 0.874 RESID 7 (V): CB 32.359 32.359 34.382 -2.023 RESID 7 (V): H 9.474 9.474 8.997 0.477 RESID 8 (Y): N 123.478 123.478 123.719 -0.241 RESID 8 (Y): HA 5.120 5.120 4.766 0.354 RESID 8 (Y): CA 57.174 57.174 56.521 0.653 RESID 8 (Y): CB 40.918 40.918 41.442 -0.524 RESID 8 (Y): H 8.195 8.195 7.720 0.475 RESID 9 (Y): N 119.745 119.745 122.724 -2.979 RESID 9 (Y): HA 5.209 5.209 4.785 0.424 RESID 9 (Y): CA 56.930 56.930 56.863 0.067 RESID 9 (Y): CB 44.026 44.026 42.102 1.924 RESID 9 (Y): H 9.410 9.410 7.680 1.730 RESID 10 (D): N 118.515 118.515 118.564 -0.049 RESID 10 (D): HA 5.203 5.203 5.020 0.183 RESID 10 (D): CA 52.879 52.879 52.843 0.036 RESID 10 (D): CB 41.522 41.522 44.983 -3.461 RESID 10 (D): H 8.948 8.948 8.393 0.555 RESID 11 (G): N 114.853 114.853 108.876 5.977 RESID 11 (G): CA 44.213 44.213 46.686 -2.473 RESID 11 (G): H 9.014 9.014 8.723 0.291 RESID 12 (H): N 114.423 114.423 122.540 -8.117 RESID 12 (H): HA 4.415 4.415 4.460 -0.045 RESID 12 (H): CA 56.572 56.572 55.022 1.550 RESID 12 (H): CB 32.017 32.017 32.694 -0.677 RESID 12 (H): H 8.133 8.133 8.204 -0.071 RESID 13 (L): N 123.763 123.763 125.019 -1.256 RESID 13 (L): HA 4.777 4.777 4.221 0.556 RESID 13 (L): CA 52.049 52.049 54.215 -2.166 RESID 13 (L): CB 41.569 41.569 42.324 -0.755 RESID 13 (L): H 8.385 8.385 8.415 -0.030 RESID 14 (P): HA 3.707 3.707 4.306 -0.599 RESID 14 (P): CA 65.579 65.579 63.936 1.643 RESID 14 (P): CB 31.895 31.895 32.099 -0.204 RESID 15 (A): N 115.114 115.114 120.599 -5.485 RESID 15 (A): HA 4.149 4.149 4.250 -0.101 RESID 15 (A): CA 54.628 54.628 53.782 0.846 RESID 15 (A): CB 19.577 19.577 19.080 0.497 RESID 15 (A): H 8.162 8.162 8.003 0.159 RESID 16 (T): N 102.057 102.057 111.568 -9.511 RESID 16 (T): HA 4.553 4.553 4.537 0.016 RESID 16 (T): CA 60.331 60.331 61.092 -0.761 RESID 16 (T): CB 70.574 70.574 69.752 0.822 RESID 16 (T): H 7.153 7.153 7.596 -0.443 RESID 17 (R): N 122.509 122.509 123.836 -1.327 RESID 17 (R): HA 4.716 4.716 4.289 0.427 RESID 17 (R): CA 56.296 56.296 57.322 -1.026 RESID 17 (R): CB 30.021 30.021 30.751 -0.730 RESID 17 (R): H 7.901 7.901 7.561 0.340 RESID 18 (V): N 122.027 122.027 120.239 1.788 RESID 18 (V): HA 4.293 4.293 4.300 -0.007 RESID 18 (V): CA 61.462 61.462 61.803 -0.341 RESID 18 (V): CB 35.247 35.247 34.876 0.371 RESID 18 (V): H 8.568 8.568 8.590 -0.022 RESID 19 (L): N 130.327 130.327 126.815 3.512 RESID 19 (L): HA 3.718 3.718 4.410 -0.692 RESID 19 (L): CA 57.467 57.467 55.136 2.331 RESID 19 (L): CB 41.862 41.862 42.712 -0.850 RESID 19 (L): H 8.670 8.670 8.485 0.185 RESID 20 (L): N 126.389 126.389 128.820 -2.431 RESID 20 (L): HA 4.588 4.588 4.345 0.243 RESID 20 (L): CA 55.873 55.873 56.281 -0.408 RESID 20 (L): CB 42.513 42.513 42.950 -0.437 RESID 20 (L): H 9.236 9.236 8.162 1.074 RESID 21 (M): N 114.450 114.450 111.857 2.593 RESID 21 (M): HA 4.423 4.423 4.591 -0.168 RESID 21 (M): CA 56.214 56.214 54.882 1.332 RESID 21 (M): CB 36.964 36.964 36.696 0.269 RESID 21 (M): H 7.022 7.022 7.358 -0.336 RESID 22 (Y): N 123.123 123.123 119.974 3.149 RESID 22 (Y): HA 4.777 4.777 4.524 0.253 RESID 22 (Y): CA 57.988 57.988 58.569 -0.581 RESID 22 (Y): CB 39.356 39.356 39.189 0.167 RESID 22 (Y): H 8.515 8.515 8.621 -0.106 RESID 23 (V): N 123.811 123.811 123.285 0.526 RESID 23 (V): HA 4.371 4.371 4.431 -0.060 RESID 23 (V): CA 61.503 61.503 61.347 0.156 RESID 23 (V): CB 35.418 35.418 33.781 1.637 RESID 23 (V): H 9.417 9.417 8.872 0.545 RESID 24 (R): N 129.194 129.194 128.096 1.098 RESID 24 (R): HA 3.885 3.885 4.416 -0.531 RESID 24 (R): CA 56.784 56.784 56.326 0.458 RESID 24 (R): CB 30.178 30.178 31.455 -1.277 RESID 24 (R): H 8.892 8.892 8.813 0.079 RESID 25 (I): N 128.158 128.158 126.696 1.462 RESID 25 (I): HA 3.655 3.655 4.029 -0.374 RESID 25 (I): CA 64.879 64.879 61.373 3.506 RESID 25 (I): CB 37.154 37.154 35.413 1.741 RESID 25 (I): H 8.312 8.312 8.353 -0.041 RESID 26 (G): N 115.464 115.464 110.589 4.875 RESID 26 (G): CA 44.352 44.352 45.364 -1.012 RESID 26 (G): H 9.389 9.389 8.262 1.127 RESID 27 (T): N 111.341 111.341 114.882 -3.541 RESID 27 (T): HA 4.926 4.926 4.574 0.352 RESID 27 (T): CA 60.299 60.299 60.898 -0.599 RESID 27 (T): CB 72.194 72.194 70.448 1.746 RESID 27 (T): H 7.877 7.877 7.591 0.286 RESID 28 (T): N 108.952 108.952 115.370 -6.418 RESID 28 (T): HA 5.353 5.353 4.532 0.821 RESID 28 (T): CA 59.143 59.143 61.331 -2.188 RESID 28 (T): CB 71.706 71.706 69.433 2.272 RESID 28 (T): H 7.732 7.732 8.210 -0.478 RESID 29 (A): N 122.383 122.383 129.526 -7.143 RESID 29 (A): HA 4.621 4.621 4.641 -0.020 RESID 29 (A): CA 51.796 51.796 51.170 0.626 RESID 29 (A): CB 24.556 24.556 21.506 3.050 RESID 29 (A): H 8.634 8.634 8.281 0.353 RESID 30 (T): N 115.881 115.881 114.985 0.896 RESID 30 (T): HA 4.885 4.885 4.761 0.124 RESID 30 (T): CA 62.300 62.300 61.766 0.534 RESID 30 (T): CB 69.265 69.265 69.569 -0.304 RESID 30 (T): H 8.317 8.317 8.196 0.121 RESID 31 (I): N 126.005 126.005 127.684 -1.679 RESID 31 (I): HA 4.388 4.388 4.357 0.031 RESID 31 (I): CA 59.562 59.562 60.671 -1.109 RESID 31 (I): CB 40.634 40.634 39.891 0.743 RESID 31 (I): H 9.166 9.166 9.039 0.127 RESID 32 (T): N 120.162 120.162 120.516 -0.354 RESID 32 (T): HA 5.300 5.300 5.241 0.059 RESID 32 (T): CA 60.885 60.885 60.439 0.446 RESID 32 (T): CB 69.867 69.867 68.758 1.109 RESID 32 (T): H 8.441 8.441 8.425 0.016 RESID 33 (A): N 127.525 127.525 127.713 -0.188 RESID 33 (A): HA 4.644 4.644 4.761 -0.117 RESID 33 (A): CA 51.975 51.975 51.378 0.597 RESID 33 (A): CB 22.897 22.897 21.740 1.157 RESID 33 (A): H 9.130 9.130 8.359 0.771 RESID 34 (R): N 118.330 118.330 121.547 -3.217 RESID 34 (R): HA 3.814 3.814 4.076 -0.262 RESID 34 (R): CA 57.028 57.028 56.709 0.320 RESID 34 (R): CB 27.337 27.337 28.680 -1.343 RESID 34 (R): H 9.232 9.232 9.182 0.050 RESID 35 (G): N 104.002 104.002 103.865 0.137 RESID 35 (G): CA 45.368 45.368 45.502 -0.134 RESID 35 (G): H 8.642 8.642 8.658 -0.016 RESID 36 (H): N 119.875 119.875 118.417 1.458 RESID 36 (H): HA 4.703 4.703 4.662 0.041 RESID 36 (H): CA 54.376 54.376 54.796 -0.420 RESID 36 (H): CB 32.880 32.880 33.242 -0.362 RESID 36 (H): H 8.188 8.188 7.997 0.191 RESID 37 (E): N 119.578 119.578 120.111 -0.533 RESID 37 (E): HA 5.018 5.018 4.874 0.144 RESID 37 (E): CA 55.092 55.092 54.873 0.219 RESID 37 (E): CB 31.863 31.863 31.091 0.772 RESID 37 (E): H 7.991 7.991 8.336 -0.345 RESID 38 (F): N 121.593 121.593 123.691 -2.098 RESID 38 (F): HA 4.755 4.755 4.847 -0.092 RESID 38 (F): CA 56.442 56.442 55.803 0.639 RESID 38 (F): CB 41.569 41.569 41.260 0.309 RESID 38 (F): H 9.149 9.149 9.024 0.125 RESID 39 (E): N 125.332 125.332 126.201 -0.869 RESID 39 (E): HA 5.186 5.186 4.805 0.381 RESID 39 (E): CA 55.531 55.531 54.861 0.670 RESID 39 (E): CB 30.309 30.309 30.316 -0.007 RESID 39 (E): H 8.539 8.539 9.042 -0.503 RESID 40 (V): N 120.623 120.623 120.338 0.285 RESID 40 (V): HA 5.396 5.396 4.976 0.420 RESID 40 (V): CA 58.517 58.517 59.002 -0.485 RESID 40 (V): CB 34.287 34.287 33.970 0.317 RESID 40 (V): H 8.773 8.773 7.641 1.132 RESID 41 (E): N 118.742 118.742 120.757 -2.015 RESID 41 (E): HA 4.553 4.553 4.461 0.092 RESID 41 (E): CA 54.359 54.359 55.411 -1.052 RESID 41 (E): CB 32.408 32.408 32.300 0.108 RESID 41 (E): H 7.973 7.973 8.475 -0.502 RESID 42 (A): N 132.540 132.540 128.136 4.404 RESID 42 (A): HA 4.662 4.662 4.589 0.073 RESID 42 (A): CA 50.446 50.446 51.423 -0.977 RESID 42 (A): CB 18.015 18.015 20.129 -2.114 RESID 42 (A): H 8.181 8.181 8.502 -0.321 RESID 43 (K): N 125.936 125.936 122.112 3.824 RESID 43 (K): HA 3.955 3.955 4.544 -0.589 RESID 43 (K): CA 59.648 59.648 56.501 3.147 RESID 43 (K): CB 34.670 34.670 34.059 0.611 RESID 43 (K): H 9.029 9.029 8.877 0.152 RESID 44 (D): N 110.443 110.443 116.210 -5.767 RESID 44 (D): HA 4.338 4.338 4.720 -0.382 RESID 44 (D): CA 53.074 53.074 53.694 -0.620 RESID 44 (D): CB 41.337 41.337 42.657 -1.320 RESID 44 (D): H 7.463 7.463 7.834 -0.371 RESID 45 (Q): N 112.575 112.575 117.352 -4.777 RESID 45 (Q): HA 4.064 4.064 3.979 0.085 RESID 45 (Q): CA 57.663 57.663 58.114 -0.451 RESID 45 (Q): CB 28.047 28.047 28.850 -0.803 RESID 45 (Q): H 8.370 8.370 8.376 -0.006 RESID 46 (N): N 117.659 117.659 118.971 -1.312 RESID 46 (N): HA 4.536 4.536 4.719 -0.183 RESID 46 (N): CA 55.271 55.271 53.260 2.011 RESID 46 (N): CB 38.046 38.046 38.181 -0.135 RESID 46 (N): H 8.704 8.704 8.224 0.480 RESID 47 (C): N 112.520 112.520 121.871 -9.351 RESID 47 (C): HA 4.397 4.397 4.632 -0.235 RESID 47 (C): CA 55.075 55.075 58.478 -3.403 RESID 47 (C): CB 36.199 36.199 28.082 8.117 RESID 47 (C): H 8.486 8.486 8.105 0.381 RESID 48 (K): N 116.117 116.117 124.042 -7.925 RESID 48 (K): HA 4.130 4.130 4.600 -0.470 RESID 48 (K): CA 56.865 56.865 55.261 1.604 RESID 48 (K): CB 32.180 32.180 33.835 -1.655 RESID 48 (K): H 7.970 7.970 8.472 -0.502 RESID 49 (V): N 126.872 126.872 117.529 9.343 RESID 49 (V): HA 3.632 3.632 4.550 -0.918 RESID 49 (V): CA 64.782 64.782 60.511 4.271 RESID 49 (V): CB 30.317 30.317 30.847 -0.530 RESID 49 (V): H 8.951 8.951 8.273 0.678 RESID 50 (I): N 132.487 132.487 126.285 6.202 RESID 50 (I): HA 4.135 4.135 4.497 -0.362 RESID 50 (I): CA 60.535 60.535 60.703 -0.168 RESID 50 (I): CB 41.659 41.659 41.565 0.094 RESID 50 (I): H 8.666 8.666 8.025 0.641 RESID 51 (L): N 125.179 125.179 124.251 0.928 RESID 51 (L): HA 5.250 5.250 5.295 -0.045 RESID 51 (L): CA 53.245 53.245 53.304 -0.059 RESID 51 (L): CB 41.146 41.146 44.367 -3.221 RESID 51 (L): H 8.789 8.789 8.287 0.502 RESID 52 (T): N 115.511 115.511 116.292 -0.781 RESID 52 (T): HA 4.079 4.079 4.262 -0.183 RESID 52 (T): CA 63.822 63.822 63.200 0.622 RESID 52 (T): CB 68.335 68.335 68.540 -0.205 RESID 52 (T): H 8.528 8.528 8.362 0.166 RESID 53 (N): N 116.941 116.941 119.025 -2.084 RESID 53 (N): HA 4.514 4.514 4.767 -0.253 RESID 53 (N): CA 52.740 52.740 52.507 0.234 RESID 53 (N): CB 37.314 37.314 37.204 0.110 RESID 53 (N): H 8.149 8.149 7.916 0.233 RESID 54 (G): N 106.580 106.580 108.639 -2.059 RESID 54 (G): CA 45.735 45.735 45.792 -0.057 RESID 54 (G): H 7.949 7.949 8.444 -0.495 RESID 55 (K): N 120.679 120.679 120.878 -0.199 RESID 55 (K): HA 4.251 4.251 4.572 -0.321 RESID 55 (K): CA 55.848 55.848 55.013 0.835 RESID 55 (K): CB 32.595 32.595 34.600 -2.006 RESID 55 (K): H 7.806 7.806 7.775 0.031 RESID 56 (Q): N 119.471 119.471 122.888 -3.417 RESID 56 (Q): HA 4.114 4.114 4.221 -0.107 RESID 56 (Q): CA 55.865 55.865 55.345 0.520 RESID 56 (Q): CB 29.228 29.228 29.295 -0.067 RESID 56 (Q): H 8.241 8.241 8.383 -0.142 RESID 57 (A): N 129.241 129.241 125.962 3.279 RESID 57 (A): HA 4.136 4.136 3.966 0.170 RESID 57 (A): CA 50.210 50.210 51.313 -1.103 RESID 57 (A): CB 18.056 18.056 17.567 0.489 RESID 57 (A): H 8.667 8.667 8.217 0.450 RESID 58 (P): HA 4.181 4.181 4.291 -0.110 RESID 58 (P): CA 62.162 62.162 61.923 0.239 RESID 58 (P): CB 31.226 31.226 31.883 -0.657 RESID 59 (D): N 120.839 120.839 116.967 3.872 RESID 59 (D): HA 4.151 4.151 4.495 -0.344 RESID 59 (D): CA 56.483 56.483 55.486 0.997 RESID 59 (D): CB 40.568 40.568 41.059 -0.491 RESID 59 (D): H 8.576 8.576 8.466 0.110 RESID 60 (W): N 114.095 114.095 117.126 -3.031 RESID 60 (W): HA 4.460 4.460 4.868 -0.408 RESID 60 (W): CA 54.579 54.579 55.112 -0.533 RESID 60 (W): CB 29.366 29.366 28.629 0.737 RESID 60 (W): H 6.701 6.701 7.211 -0.510 RESID 61 (L): N 123.142 123.142 121.156 1.986 RESID 61 (L): HA 4.743 4.743 4.297 0.446 RESID 61 (L): CA 54.839 54.839 53.087 1.752 RESID 61 (L): CB 42.083 42.083 43.535 -1.452 RESID 61 (L): H 6.541 6.541 6.968 -0.427 RESID 62 (A): N 131.106 131.106 125.627 5.479 RESID 62 (A): HA 4.644 4.644 4.534 0.110 RESID 62 (A): CA 50.478 50.478 51.102 -0.624 RESID 62 (A): CB 23.434 23.434 21.558 1.876 RESID 62 (A): H 8.993 8.993 7.690 1.303 RESID 63 (A): N 118.796 118.796 121.511 -2.715 RESID 63 (A): HA 5.633 5.633 4.944 0.689 RESID 63 (A): CA 51.143 51.143 52.004 -0.861 RESID 63 (A): CB 22.490 22.490 20.770 1.720 RESID 63 (A): H 8.139 8.139 8.340 -0.201 RESID 64 (E): N 116.715 116.715 123.853 -7.138 RESID 64 (E): HA 4.902 4.902 4.957 -0.055 RESID 64 (E): CA 53.009 53.009 52.976 0.033 RESID 64 (E): CB 32.619 32.619 31.803 0.816 RESID 64 (E): H 8.563 8.563 8.109 0.454 RESID 65 (P): HA 5.486 5.486 4.571 0.915 RESID 65 (P): CA 62.878 62.878 63.134 -0.256 RESID 65 (P): CB 32.606 32.606 32.468 0.138 N HA C CA CB H RESID 3 (A): 1.541 -0.179 ----- 0.958 0.510 -0.033 RESID 4 (R): -2.941 -0.221 ----- 0.981 2.095 0.813 RESID 5 (F): -1.012 0.578 ----- -0.339 0.200 0.983 RESID 6 (C): -2.689 0.258 ----- -4.081 9.858 0.547 RESID 7 (V): 8.489 -0.343 ----- 0.874 -2.023 0.477 RESID 8 (Y): -0.241 0.354 ----- 0.653 -0.524 0.475 RESID 9 (Y): -2.979 0.424 ----- 0.067 1.924 1.730 RESID 10 (D): -0.049 0.183 ----- 0.036 -3.461 0.555 RESID 11 (G): 5.977 ----- ----- -2.473 ----- 0.291 RESID 12 (H): -8.117 -0.045 ----- 1.550 -0.677 -0.071 RESID 13 (L): -1.256 0.556 ----- -2.166 -0.755 -0.030 RESID 14 (P): ----- -0.599 ----- 1.643 -0.204 ----- RESID 15 (A): -5.485 -0.101 ----- 0.846 0.497 0.159 RESID 16 (T): -9.511 0.016 ----- -0.761 0.822 -0.443 RESID 17 (R): -1.327 0.427 ----- -1.026 -0.730 0.340 RESID 18 (V): 1.788 -0.007 ----- -0.341 0.371 -0.022 RESID 19 (L): 3.512 -0.692 ----- 2.331 -0.850 0.185 RESID 20 (L): -2.431 0.243 ----- -0.408 -0.437 1.074 RESID 21 (M): 2.593 -0.168 ----- 1.332 0.269 -0.336 RESID 22 (Y): 3.149 0.253 ----- -0.581 0.167 -0.106 RESID 23 (V): 0.526 -0.060 ----- 0.156 1.637 0.545 RESID 24 (R): 1.098 -0.531 ----- 0.458 -1.277 0.079 RESID 25 (I): 1.462 -0.374 ----- 3.506 1.741 -0.041 RESID 26 (G): 4.875 ----- ----- -1.012 ----- 1.127 RESID 27 (T): -3.541 0.352 ----- -0.599 1.746 0.286 RESID 28 (T): -6.418 0.821 ----- -2.188 2.272 -0.478 RESID 29 (A): -7.143 -0.020 ----- 0.626 3.050 0.353 RESID 30 (T): 0.896 0.124 ----- 0.534 -0.304 0.121 RESID 31 (I): -1.679 0.031 ----- -1.109 0.743 0.127 RESID 32 (T): -0.354 0.059 ----- 0.446 1.109 0.016 RESID 33 (A): -0.188 -0.117 ----- 0.597 1.157 0.771 RESID 34 (R): -3.217 -0.262 ----- 0.320 -1.343 0.050 RESID 35 (G): 0.137 ----- ----- -0.134 ----- -0.016 RESID 36 (H): 1.458 0.041 ----- -0.420 -0.362 0.191 RESID 37 (E): -0.533 0.144 ----- 0.219 0.772 -0.345 RESID 38 (F): -2.098 -0.092 ----- 0.639 0.309 0.125 RESID 39 (E): -0.869 0.381 ----- 0.670 -0.007 -0.503 RESID 40 (V): 0.285 0.420 ----- -0.485 0.317 1.132 RESID 41 (E): -2.015 0.092 ----- -1.052 0.108 -0.502 RESID 42 (A): 4.404 0.073 ----- -0.977 -2.114 -0.321 RESID 43 (K): 3.824 -0.589 ----- 3.147 0.611 0.152 RESID 44 (D): -5.767 -0.382 ----- -0.620 -1.320 -0.371 RESID 45 (Q): -4.777 0.085 ----- -0.451 -0.803 -0.006 RESID 46 (N): -1.312 -0.183 ----- 2.011 -0.135 0.480 RESID 47 (C): -9.351 -0.235 ----- -3.403 8.117 0.381 RESID 48 (K): -7.925 -0.470 ----- 1.604 -1.655 -0.502 RESID 49 (V): 9.343 -0.918 ----- 4.271 -0.530 0.678 RESID 50 (I): 6.202 -0.362 ----- -0.168 0.094 0.641 RESID 51 (L): 0.928 -0.045 ----- -0.059 -3.221 0.502 RESID 52 (T): -0.781 -0.183 ----- 0.622 -0.205 0.166 RESID 53 (N): -2.084 -0.253 ----- 0.234 0.110 0.233 RESID 54 (G): -2.059 ----- ----- -0.057 ----- -0.495 RESID 55 (K): -0.199 -0.321 ----- 0.835 -2.006 0.031 RESID 56 (Q): -3.417 -0.107 ----- 0.520 -0.067 -0.142 RESID 57 (A): 3.279 0.170 ----- -1.103 0.489 0.450 RESID 58 (P): ----- -0.110 ----- 0.239 -0.657 ----- RESID 59 (D): 3.872 -0.344 ----- 0.997 -0.491 0.110 RESID 60 (W): -3.031 -0.408 ----- -0.533 0.737 -0.510 RESID 61 (L): 1.986 0.446 ----- 1.752 -1.452 -0.427 RESID 62 (A): 5.479 0.110 ----- -0.624 1.876 1.303 RESID 63 (A): -2.715 0.689 ----- -0.861 1.720 -0.201 RESID 64 (E): -7.138 -0.055 ----- 0.033 0.816 0.454 RESID 65 (P): ----- 0.915 ----- -0.256 0.138 ----- DATA CS_STAT_INFO N RMS: 4.161 ppm Count: 60 Average Difference: 0.659 +/- 4.143 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 68 Average Difference: -0.012 +/- 0.372 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: 1.403 ppm Count: 64 Average Difference: -0.123 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 2.073 ppm Count: 60 Average Difference: -0.307 +/- 2.068 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 60 Average Difference: -0.204 +/- 0.496 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.646 -0.260 RESID 2 (P): CA 62.756 62.756 62.704 0.052 RESID 2 (P): CB 32.034 32.034 32.991 -0.957 RESID 3 (A): N 124.343 124.343 124.531 -0.188 RESID 3 (A): HA 4.306 4.306 4.728 -0.422 RESID 3 (A): CA 52.756 52.756 51.602 1.155 RESID 3 (A): CB 19.935 19.935 20.725 -0.790 RESID 3 (A): H 8.192 8.192 8.394 -0.202 RESID 4 (R): N 119.928 119.928 121.883 -1.955 RESID 4 (R): HA 4.323 4.323 4.824 -0.501 RESID 4 (R): CA 56.231 56.231 55.422 0.809 RESID 4 (R): CB 33.629 33.629 31.496 2.133 RESID 4 (R): H 9.195 9.195 8.456 0.739 RESID 5 (F): N 119.084 119.084 120.083 -0.999 RESID 5 (F): HA 5.321 5.321 4.824 0.497 RESID 5 (F): CA 56.914 56.914 56.888 0.027 RESID 5 (F): CB 43.554 43.554 42.910 0.644 RESID 5 (F): H 9.242 9.242 8.517 0.725 RESID 6 (C): N 116.173 116.173 119.364 -3.191 RESID 6 (C): HA 5.281 5.281 4.917 0.364 RESID 6 (C): CA 54.262 54.262 58.665 -4.403 RESID 6 (C): CB 39.730 39.730 30.473 9.257 RESID 6 (C): H 9.204 9.204 8.542 0.662 RESID 7 (V): N 126.228 126.228 120.798 5.430 RESID 7 (V): HA 4.314 4.314 4.395 -0.081 RESID 7 (V): CA 60.665 60.665 60.710 -0.045 RESID 7 (V): CB 32.359 32.359 34.808 -2.449 RESID 7 (V): H 9.474 9.474 8.936 0.538 RESID 8 (Y): N 123.478 123.478 123.872 -0.394 RESID 8 (Y): HA 5.120 5.120 4.678 0.442 RESID 8 (Y): CA 57.174 57.174 56.381 0.793 RESID 8 (Y): CB 40.918 40.918 41.978 -1.060 RESID 8 (Y): H 8.195 8.195 7.757 0.438 RESID 9 (Y): N 119.745 119.745 121.694 -1.949 RESID 9 (Y): HA 5.209 5.209 4.798 0.411 RESID 9 (Y): CA 56.930 56.930 56.759 0.171 RESID 9 (Y): CB 44.026 44.026 42.518 1.508 RESID 9 (Y): H 9.410 9.410 7.711 1.699 RESID 10 (D): N 118.515 118.515 118.747 -0.232 RESID 10 (D): HA 5.203 5.203 5.069 0.134 RESID 10 (D): CA 52.879 52.879 52.841 0.038 RESID 10 (D): CB 41.522 41.522 45.193 -3.671 RESID 10 (D): H 8.948 8.948 8.429 0.519 RESID 11 (G): N 114.853 114.853 109.526 5.327 RESID 11 (G): CA 44.213 44.213 46.747 -2.534 RESID 11 (G): H 9.014 9.014 8.785 0.229 RESID 12 (H): N 114.423 114.423 122.710 -8.287 RESID 12 (H): HA 4.415 4.415 4.494 -0.079 RESID 12 (H): CA 56.572 56.572 55.745 0.827 RESID 12 (H): CB 32.017 32.017 32.605 -0.588 RESID 12 (H): H 8.133 8.133 8.152 -0.019 RESID 13 (L): N 123.763 123.763 124.757 -0.994 RESID 13 (L): HA 4.777 4.777 4.302 0.475 RESID 13 (L): CA 52.049 52.049 54.224 -2.175 RESID 13 (L): CB 41.569 41.569 42.413 -0.844 RESID 13 (L): H 8.385 8.385 8.581 -0.196 RESID 14 (P): HA 3.707 3.707 4.316 -0.609 RESID 14 (P): CA 65.579 65.579 64.168 1.411 RESID 14 (P): CB 31.895 31.895 32.014 -0.119 RESID 15 (A): N 115.114 115.114 120.939 -5.825 RESID 15 (A): HA 4.149 4.149 4.288 -0.139 RESID 15 (A): CA 54.628 54.628 54.203 0.424 RESID 15 (A): CB 19.577 19.577 18.989 0.588 RESID 15 (A): H 8.162 8.162 8.115 0.047 RESID 16 (T): N 102.057 102.057 112.019 -9.962 RESID 16 (T): HA 4.553 4.553 4.443 0.110 RESID 16 (T): CA 60.331 60.331 61.080 -0.749 RESID 16 (T): CB 70.574 70.574 69.830 0.744 RESID 16 (T): H 7.153 7.153 7.696 -0.543 RESID 17 (R): N 122.509 122.509 123.517 -1.008 RESID 17 (R): HA 4.716 4.716 4.191 0.525 RESID 17 (R): CA 56.296 56.296 57.089 -0.793 RESID 17 (R): CB 30.021 30.021 30.640 -0.619 RESID 17 (R): H 7.901 7.901 7.643 0.258 RESID 18 (V): N 122.027 122.027 120.524 1.503 RESID 18 (V): HA 4.293 4.293 4.248 0.045 RESID 18 (V): CA 61.462 61.462 61.737 -0.275 RESID 18 (V): CB 35.247 35.247 34.428 0.819 RESID 18 (V): H 8.568 8.568 8.583 -0.015 RESID 19 (L): N 130.327 130.327 127.236 3.091 RESID 19 (L): HA 3.718 3.718 4.424 -0.706 RESID 19 (L): CA 57.467 57.467 55.400 2.067 RESID 19 (L): CB 41.862 41.862 42.718 -0.856 RESID 19 (L): H 8.670 8.670 8.496 0.174 RESID 20 (L): N 126.389 126.389 128.386 -1.997 RESID 20 (L): HA 4.588 4.588 4.314 0.274 RESID 20 (L): CA 55.873 55.873 56.460 -0.587 RESID 20 (L): CB 42.513 42.513 42.776 -0.263 RESID 20 (L): H 9.236 9.236 8.280 0.956 RESID 21 (M): N 114.450 114.450 111.923 2.527 RESID 21 (M): HA 4.423 4.423 4.571 -0.148 RESID 21 (M): CA 56.214 56.214 54.857 1.357 RESID 21 (M): CB 36.964 36.964 36.391 0.573 RESID 21 (M): H 7.022 7.022 7.543 -0.521 RESID 22 (Y): N 123.123 123.123 119.837 3.286 RESID 22 (Y): HA 4.777 4.777 4.573 0.204 RESID 22 (Y): CA 57.988 57.988 58.452 -0.464 RESID 22 (Y): CB 39.356 39.356 39.310 0.046 RESID 22 (Y): H 8.515 8.515 8.564 -0.049 RESID 23 (V): N 123.811 123.811 123.122 0.689 RESID 23 (V): HA 4.371 4.371 4.420 -0.049 RESID 23 (V): CA 61.503 61.503 61.341 0.162 RESID 23 (V): CB 35.418 35.418 33.645 1.773 RESID 23 (V): H 9.417 9.417 8.991 0.426 RESID 24 (R): N 129.194 129.194 125.653 3.541 RESID 24 (R): HA 3.885 3.885 4.361 -0.476 RESID 24 (R): CA 56.784 56.784 54.871 1.913 RESID 24 (R): CB 30.178 30.178 31.291 -1.113 RESID 24 (R): H 8.892 8.892 8.752 0.140 RESID 25 (I): N 128.158 128.158 123.458 4.700 RESID 25 (I): HA 3.655 3.655 4.063 -0.408 RESID 25 (I): CA 64.879 64.879 59.503 5.376 RESID 25 (I): CB 37.154 37.154 34.691 2.463 RESID 25 (I): H 8.312 8.312 8.275 0.037 RESID 26 (G): N 115.464 115.464 110.060 5.404 RESID 26 (G): CA 44.352 44.352 45.501 -1.149 RESID 26 (G): H 9.389 9.389 7.996 1.393 RESID 27 (T): N 111.341 111.341 115.057 -3.716 RESID 27 (T): HA 4.926 4.926 4.652 0.274 RESID 27 (T): CA 60.299 60.299 61.207 -0.908 RESID 27 (T): CB 72.194 72.194 70.541 1.653 RESID 27 (T): H 7.877 7.877 7.604 0.273 RESID 28 (T): N 108.952 108.952 115.915 -6.963 RESID 28 (T): HA 5.353 5.353 4.535 0.818 RESID 28 (T): CA 59.143 59.143 61.495 -2.352 RESID 28 (T): CB 71.706 71.706 69.709 1.997 RESID 28 (T): H 7.732 7.732 8.210 -0.478 RESID 29 (A): N 122.383 122.383 128.334 -5.951 RESID 29 (A): HA 4.621 4.621 4.546 0.075 RESID 29 (A): CA 51.796 51.796 51.203 0.593 RESID 29 (A): CB 24.556 24.556 21.425 3.131 RESID 29 (A): H 8.634 8.634 8.329 0.305 RESID 30 (T): N 115.881 115.881 114.838 1.043 RESID 30 (T): HA 4.885 4.885 4.848 0.037 RESID 30 (T): CA 62.300 62.300 61.625 0.675 RESID 30 (T): CB 69.265 69.265 70.382 -1.117 RESID 30 (T): H 8.317 8.317 8.105 0.212 RESID 31 (I): N 126.005 126.005 126.752 -0.747 RESID 31 (I): HA 4.388 4.388 4.434 -0.046 RESID 31 (I): CA 59.562 59.562 60.669 -1.107 RESID 31 (I): CB 40.634 40.634 40.156 0.478 RESID 31 (I): H 9.166 9.166 8.985 0.181 RESID 32 (T): N 120.162 120.162 122.189 -2.027 RESID 32 (T): HA 5.300 5.300 5.260 0.040 RESID 32 (T): CA 60.885 60.885 60.829 0.056 RESID 32 (T): CB 69.867 69.867 69.537 0.329 RESID 32 (T): H 8.441 8.441 8.460 -0.019 RESID 33 (A): N 127.525 127.525 127.656 -0.131 RESID 33 (A): HA 4.644 4.644 4.736 -0.092 RESID 33 (A): CA 51.975 51.975 51.720 0.255 RESID 33 (A): CB 22.897 22.897 21.788 1.109 RESID 33 (A): H 9.130 9.130 9.000 0.130 RESID 34 (R): N 118.330 118.330 121.175 -2.845 RESID 34 (R): HA 3.814 3.814 4.119 -0.305 RESID 34 (R): CA 57.028 57.028 56.925 0.103 RESID 34 (R): CB 27.337 27.337 28.160 -0.823 RESID 34 (R): H 9.232 9.232 9.293 -0.061 RESID 35 (G): N 104.002 104.002 104.518 -0.516 RESID 35 (G): CA 45.368 45.368 45.242 0.126 RESID 35 (G): H 8.642 8.642 8.485 0.157 RESID 36 (H): N 119.875 119.875 118.590 1.285 RESID 36 (H): HA 4.703 4.703 4.755 -0.052 RESID 36 (H): CA 54.376 54.376 55.120 -0.744 RESID 36 (H): CB 32.880 32.880 33.376 -0.496 RESID 36 (H): H 8.188 8.188 7.938 0.250 RESID 37 (E): N 119.578 119.578 120.638 -1.060 RESID 37 (E): HA 5.018 5.018 4.859 0.159 RESID 37 (E): CA 55.092 55.092 54.603 0.489 RESID 37 (E): CB 31.863 31.863 31.281 0.582 RESID 37 (E): H 7.991 7.991 8.441 -0.450 RESID 38 (F): N 121.593 121.593 122.860 -1.267 RESID 38 (F): HA 4.755 4.755 4.751 0.004 RESID 38 (F): CA 56.442 56.442 56.563 -0.121 RESID 38 (F): CB 41.569 41.569 41.249 0.320 RESID 38 (F): H 9.149 9.149 9.098 0.051 RESID 39 (E): N 125.332 125.332 126.585 -1.253 RESID 39 (E): HA 5.186 5.186 4.707 0.479 RESID 39 (E): CA 55.531 55.531 54.899 0.632 RESID 39 (E): CB 30.309 30.309 30.783 -0.474 RESID 39 (E): H 8.539 8.539 8.972 -0.433 RESID 40 (V): N 120.623 120.623 121.811 -1.188 RESID 40 (V): HA 5.396 5.396 4.901 0.495 RESID 40 (V): CA 58.517 58.517 58.756 -0.239 RESID 40 (V): CB 34.287 34.287 33.762 0.525 RESID 40 (V): H 8.773 8.773 7.781 0.992 RESID 41 (E): N 118.742 118.742 120.987 -2.245 RESID 41 (E): HA 4.553 4.553 4.456 0.097 RESID 41 (E): CA 54.359 54.359 55.247 -0.888 RESID 41 (E): CB 32.408 32.408 31.226 1.183 RESID 41 (E): H 7.973 7.973 8.513 -0.540 RESID 42 (A): N 132.540 132.540 127.941 4.599 RESID 42 (A): HA 4.662 4.662 4.523 0.139 RESID 42 (A): CA 50.446 50.446 51.450 -1.004 RESID 42 (A): CB 18.015 18.015 19.689 -1.673 RESID 42 (A): H 8.181 8.181 8.579 -0.398 RESID 43 (K): N 125.936 125.936 122.127 3.809 RESID 43 (K): HA 3.955 3.955 4.561 -0.606 RESID 43 (K): CA 59.648 59.648 55.845 3.803 RESID 43 (K): CB 34.670 34.670 33.970 0.700 RESID 43 (K): H 9.029 9.029 8.804 0.225 RESID 44 (D): N 110.443 110.443 115.706 -5.263 RESID 44 (D): HA 4.338 4.338 4.738 -0.400 RESID 44 (D): CA 53.074 53.074 53.956 -0.882 RESID 44 (D): CB 41.337 41.337 42.737 -1.400 RESID 44 (D): H 7.463 7.463 7.858 -0.395 RESID 45 (Q): N 112.575 112.575 117.831 -5.256 RESID 45 (Q): HA 4.064 4.064 3.954 0.110 RESID 45 (Q): CA 57.663 57.663 57.545 0.118 RESID 45 (Q): CB 28.047 28.047 29.005 -0.958 RESID 45 (Q): H 8.370 8.370 8.282 0.088 RESID 46 (N): N 117.659 117.659 118.327 -0.668 RESID 46 (N): HA 4.536 4.536 4.740 -0.204 RESID 46 (N): CA 55.271 55.271 52.969 2.302 RESID 46 (N): CB 38.046 38.046 37.630 0.416 RESID 46 (N): H 8.704 8.704 8.322 0.382 RESID 47 (C): N 112.520 112.520 122.311 -9.791 RESID 47 (C): HA 4.397 4.397 4.633 -0.236 RESID 47 (C): CA 55.075 55.075 58.475 -3.400 RESID 47 (C): CB 36.199 36.199 28.931 7.268 RESID 47 (C): H 8.486 8.486 8.031 0.455 RESID 48 (K): N 116.117 116.117 124.115 -7.998 RESID 48 (K): HA 4.130 4.130 4.564 -0.434 RESID 48 (K): CA 56.865 56.865 55.014 1.851 RESID 48 (K): CB 32.180 32.180 34.437 -2.257 RESID 48 (K): H 7.970 7.970 8.388 -0.418 RESID 49 (V): N 126.872 126.872 120.744 6.128 RESID 49 (V): HA 3.632 3.632 4.036 -0.404 RESID 49 (V): CA 64.782 64.782 63.294 1.488 RESID 49 (V): CB 30.317 30.317 31.491 -1.174 RESID 49 (V): H 8.951 8.951 8.539 0.412 RESID 50 (I): N 132.487 132.487 126.287 6.200 RESID 50 (I): HA 4.135 4.135 4.377 -0.242 RESID 50 (I): CA 60.535 60.535 60.277 0.258 RESID 50 (I): CB 41.659 41.659 41.954 -0.295 RESID 50 (I): H 8.666 8.666 7.603 1.063 RESID 51 (L): N 125.179 125.179 123.754 1.425 RESID 51 (L): HA 5.250 5.250 5.361 -0.111 RESID 51 (L): CA 53.245 53.245 53.460 -0.215 RESID 51 (L): CB 41.146 41.146 44.239 -3.093 RESID 51 (L): H 8.789 8.789 8.173 0.616 RESID 52 (T): N 115.511 115.511 116.186 -0.675 RESID 52 (T): HA 4.079 4.079 4.269 -0.190 RESID 52 (T): CA 63.822 63.822 63.288 0.534 RESID 52 (T): CB 68.335 68.335 68.937 -0.602 RESID 52 (T): H 8.528 8.528 8.407 0.121 RESID 53 (N): N 116.941 116.941 120.106 -3.165 RESID 53 (N): HA 4.514 4.514 4.751 -0.237 RESID 53 (N): CA 52.740 52.740 52.002 0.738 RESID 53 (N): CB 37.314 37.314 37.960 -0.646 RESID 53 (N): H 8.149 8.149 8.100 0.049 RESID 54 (G): N 106.580 106.580 106.508 0.072 RESID 54 (G): CA 45.735 45.735 45.958 -0.223 RESID 54 (G): H 7.949 7.949 8.423 -0.474 RESID 55 (K): N 120.679 120.679 118.294 2.385 RESID 55 (K): HA 4.251 4.251 4.594 -0.343 RESID 55 (K): CA 55.848 55.848 54.824 1.024 RESID 55 (K): CB 32.595 32.595 35.693 -3.098 RESID 55 (K): H 7.806 7.806 7.848 -0.042 RESID 56 (Q): N 119.471 119.471 119.092 0.379 RESID 56 (Q): HA 4.114 4.114 4.646 -0.532 RESID 56 (Q): CA 55.865 55.865 53.859 2.006 RESID 56 (Q): CB 29.228 29.228 31.134 -1.906 RESID 56 (Q): H 8.241 8.241 8.373 -0.132 RESID 57 (A): N 129.241 129.241 125.235 4.006 RESID 57 (A): HA 4.136 4.136 4.023 0.113 RESID 57 (A): CA 50.210 50.210 51.136 -0.926 RESID 57 (A): CB 18.056 18.056 17.383 0.673 RESID 57 (A): H 8.667 8.667 8.483 0.184 RESID 58 (P): HA 4.181 4.181 4.281 -0.100 RESID 58 (P): CA 62.162 62.162 61.715 0.447 RESID 58 (P): CB 31.226 31.226 31.811 -0.585 RESID 59 (D): N 120.839 120.839 117.248 3.591 RESID 59 (D): HA 4.151 4.151 4.513 -0.362 RESID 59 (D): CA 56.483 56.483 55.252 1.231 RESID 59 (D): CB 40.568 40.568 40.946 -0.378 RESID 59 (D): H 8.576 8.576 8.530 0.046 RESID 60 (W): N 114.095 114.095 117.272 -3.177 RESID 60 (W): HA 4.460 4.460 4.824 -0.364 RESID 60 (W): CA 54.579 54.579 55.046 -0.467 RESID 60 (W): CB 29.366 29.366 28.657 0.709 RESID 60 (W): H 6.701 6.701 7.184 -0.483 RESID 61 (L): N 123.142 123.142 121.394 1.748 RESID 61 (L): HA 4.743 4.743 4.294 0.449 RESID 61 (L): CA 54.839 54.839 53.112 1.727 RESID 61 (L): CB 42.083 42.083 43.316 -1.233 RESID 61 (L): H 6.541 6.541 6.952 -0.411 RESID 62 (A): N 131.106 131.106 125.959 5.147 RESID 62 (A): HA 4.644 4.644 4.528 0.116 RESID 62 (A): CA 50.478 50.478 51.107 -0.629 RESID 62 (A): CB 23.434 23.434 21.635 1.799 RESID 62 (A): H 8.993 8.993 7.606 1.387 RESID 63 (A): N 118.796 118.796 121.662 -2.866 RESID 63 (A): HA 5.633 5.633 4.910 0.723 RESID 63 (A): CA 51.143 51.143 51.998 -0.855 RESID 63 (A): CB 22.490 22.490 20.697 1.793 RESID 63 (A): H 8.139 8.139 8.344 -0.205 RESID 64 (E): N 116.715 116.715 123.529 -6.814 RESID 64 (E): HA 4.902 4.902 4.947 -0.045 RESID 64 (E): CA 53.009 53.009 52.936 0.073 RESID 64 (E): CB 32.619 32.619 32.153 0.466 RESID 64 (E): H 8.563 8.563 8.205 0.358 RESID 65 (P): HA 5.486 5.486 4.605 0.881 RESID 65 (P): CA 62.878 62.878 62.716 0.162 RESID 65 (P): CB 32.606 32.606 32.774 -0.168 N HA C CA CB H RESID 3 (A): -0.188 -0.422 ----- 1.155 -0.790 -0.202 RESID 4 (R): -1.955 -0.501 ----- 0.809 2.133 0.739 RESID 5 (F): -0.999 0.497 ----- 0.027 0.644 0.725 RESID 6 (C): -3.191 0.364 ----- -4.403 9.257 0.662 RESID 7 (V): 5.430 -0.081 ----- -0.045 -2.449 0.538 RESID 8 (Y): -0.394 0.442 ----- 0.793 -1.060 0.438 RESID 9 (Y): -1.949 0.411 ----- 0.171 1.508 1.699 RESID 10 (D): -0.232 0.134 ----- 0.038 -3.671 0.519 RESID 11 (G): 5.327 ----- ----- -2.534 ----- 0.229 RESID 12 (H): -8.287 -0.079 ----- 0.827 -0.588 -0.019 RESID 13 (L): -0.994 0.475 ----- -2.175 -0.844 -0.196 RESID 14 (P): ----- -0.609 ----- 1.411 -0.119 ----- RESID 15 (A): -5.825 -0.139 ----- 0.424 0.588 0.047 RESID 16 (T): -9.962 0.110 ----- -0.749 0.744 -0.543 RESID 17 (R): -1.008 0.525 ----- -0.793 -0.619 0.258 RESID 18 (V): 1.503 0.045 ----- -0.275 0.819 -0.015 RESID 19 (L): 3.091 -0.706 ----- 2.067 -0.856 0.174 RESID 20 (L): -1.997 0.274 ----- -0.587 -0.263 0.956 RESID 21 (M): 2.527 -0.148 ----- 1.357 0.573 -0.521 RESID 22 (Y): 3.286 0.204 ----- -0.464 0.046 -0.049 RESID 23 (V): 0.689 -0.049 ----- 0.162 1.773 0.426 RESID 24 (R): 3.541 -0.476 ----- 1.913 -1.113 0.140 RESID 25 (I): 4.700 -0.408 ----- 5.376 2.463 0.037 RESID 26 (G): 5.404 ----- ----- -1.149 ----- 1.393 RESID 27 (T): -3.716 0.274 ----- -0.908 1.653 0.273 RESID 28 (T): -6.963 0.818 ----- -2.352 1.997 -0.478 RESID 29 (A): -5.951 0.075 ----- 0.593 3.131 0.305 RESID 30 (T): 1.043 0.037 ----- 0.675 -1.117 0.212 RESID 31 (I): -0.747 -0.046 ----- -1.107 0.478 0.181 RESID 32 (T): -2.027 0.040 ----- 0.056 0.329 -0.019 RESID 33 (A): -0.131 -0.092 ----- 0.255 1.109 0.130 RESID 34 (R): -2.845 -0.305 ----- 0.103 -0.823 -0.061 RESID 35 (G): -0.516 ----- ----- 0.126 ----- 0.157 RESID 36 (H): 1.285 -0.052 ----- -0.744 -0.496 0.250 RESID 37 (E): -1.060 0.159 ----- 0.489 0.582 -0.450 RESID 38 (F): -1.267 0.004 ----- -0.121 0.320 0.051 RESID 39 (E): -1.253 0.479 ----- 0.632 -0.474 -0.433 RESID 40 (V): -1.188 0.495 ----- -0.239 0.525 0.992 RESID 41 (E): -2.245 0.097 ----- -0.888 1.183 -0.540 RESID 42 (A): 4.599 0.139 ----- -1.004 -1.673 -0.398 RESID 43 (K): 3.809 -0.606 ----- 3.803 0.700 0.225 RESID 44 (D): -5.263 -0.400 ----- -0.882 -1.400 -0.395 RESID 45 (Q): -5.256 0.110 ----- 0.118 -0.958 0.088 RESID 46 (N): -0.668 -0.204 ----- 2.302 0.416 0.382 RESID 47 (C): -9.791 -0.236 ----- -3.400 7.268 0.455 RESID 48 (K): -7.998 -0.434 ----- 1.851 -2.257 -0.418 RESID 49 (V): 6.128 -0.404 ----- 1.488 -1.174 0.412 RESID 50 (I): 6.200 -0.242 ----- 0.258 -0.295 1.063 RESID 51 (L): 1.425 -0.111 ----- -0.215 -3.093 0.616 RESID 52 (T): -0.675 -0.190 ----- 0.534 -0.602 0.121 RESID 53 (N): -3.165 -0.237 ----- 0.738 -0.646 0.049 RESID 54 (G): 0.072 ----- ----- -0.223 ----- -0.474 RESID 55 (K): 2.385 -0.343 ----- 1.024 -3.098 -0.042 RESID 56 (Q): 0.379 -0.532 ----- 2.006 -1.906 -0.132 RESID 57 (A): 4.006 0.113 ----- -0.926 0.673 0.184 RESID 58 (P): ----- -0.100 ----- 0.447 -0.585 ----- RESID 59 (D): 3.591 -0.362 ----- 1.231 -0.378 0.046 RESID 60 (W): -3.177 -0.364 ----- -0.467 0.709 -0.483 RESID 61 (L): 1.748 0.449 ----- 1.727 -1.233 -0.411 RESID 62 (A): 5.147 0.116 ----- -0.629 1.799 1.387 RESID 63 (A): -2.866 0.723 ----- -0.855 1.793 -0.205 RESID 64 (E): -6.814 -0.045 ----- 0.073 0.466 0.358 RESID 65 (P): ----- 0.881 ----- 0.162 -0.168 ----- DATA CS_STAT_INFO N RMS: 4.023 ppm Count: 60 Average Difference: 0.587 +/- 4.014 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 68 Average Difference: -0.015 +/- 0.371 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: 1.480 ppm Count: 64 Average Difference: -0.143 +/- 1.485 ppm DATA CS_STAT_INFO CB RMS: 2.046 ppm Count: 60 Average Difference: -0.166 +/- 2.057 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 60 Average Difference: -0.174 +/- 0.501 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.509 -0.123 RESID 2 (P): CA 62.756 62.756 62.735 0.021 RESID 2 (P): CB 32.034 32.034 31.897 0.137 RESID 3 (A): N 124.343 124.343 126.065 -1.722 RESID 3 (A): HA 4.306 4.306 4.659 -0.353 RESID 3 (A): CA 52.756 52.756 51.478 1.278 RESID 3 (A): CB 19.935 19.935 21.056 -1.121 RESID 3 (A): H 8.192 8.192 8.225 -0.033 RESID 4 (R): N 119.928 119.928 120.306 -0.378 RESID 4 (R): HA 4.323 4.323 4.634 -0.311 RESID 4 (R): CA 56.231 56.231 55.568 0.663 RESID 4 (R): CB 33.629 33.629 32.557 1.072 RESID 4 (R): H 9.195 9.195 8.380 0.815 RESID 5 (F): N 119.084 119.084 120.208 -1.124 RESID 5 (F): HA 5.321 5.321 4.745 0.576 RESID 5 (F): CA 56.914 56.914 57.220 -0.306 RESID 5 (F): CB 43.554 43.554 43.514 0.041 RESID 5 (F): H 9.242 9.242 8.508 0.734 RESID 6 (C): N 116.173 116.173 119.285 -3.112 RESID 6 (C): HA 5.281 5.281 4.779 0.502 RESID 6 (C): CA 54.262 54.262 58.300 -4.038 RESID 6 (C): CB 39.730 39.730 29.388 10.342 RESID 6 (C): H 9.204 9.204 8.495 0.709 RESID 7 (V): N 126.228 126.228 120.673 5.555 RESID 7 (V): HA 4.314 4.314 4.228 0.086 RESID 7 (V): CA 60.665 60.665 60.679 -0.014 RESID 7 (V): CB 32.359 32.359 34.689 -2.330 RESID 7 (V): H 9.474 9.474 8.867 0.607 RESID 8 (Y): N 123.478 123.478 124.029 -0.551 RESID 8 (Y): HA 5.120 5.120 4.770 0.350 RESID 8 (Y): CA 57.174 57.174 56.462 0.712 RESID 8 (Y): CB 40.918 40.918 42.426 -1.508 RESID 8 (Y): H 8.195 8.195 7.913 0.282 RESID 9 (Y): N 119.745 119.745 121.562 -1.817 RESID 9 (Y): HA 5.209 5.209 4.800 0.409 RESID 9 (Y): CA 56.930 56.930 56.953 -0.022 RESID 9 (Y): CB 44.026 44.026 42.435 1.591 RESID 9 (Y): H 9.410 9.410 7.756 1.654 RESID 10 (D): N 118.515 118.515 118.836 -0.321 RESID 10 (D): HA 5.203 5.203 5.081 0.122 RESID 10 (D): CA 52.879 52.879 52.868 0.011 RESID 10 (D): CB 41.522 41.522 44.964 -3.442 RESID 10 (D): H 8.948 8.948 8.519 0.429 RESID 11 (G): N 114.853 114.853 108.691 6.162 RESID 11 (G): CA 44.213 44.213 46.659 -2.446 RESID 11 (G): H 9.014 9.014 8.693 0.321 RESID 12 (H): N 114.423 114.423 121.808 -7.385 RESID 12 (H): HA 4.415 4.415 4.446 -0.031 RESID 12 (H): CA 56.572 56.572 55.037 1.535 RESID 12 (H): CB 32.017 32.017 32.630 -0.613 RESID 12 (H): H 8.133 8.133 8.044 0.089 RESID 13 (L): N 123.763 123.763 124.988 -1.225 RESID 13 (L): HA 4.777 4.777 4.255 0.522 RESID 13 (L): CA 52.049 52.049 54.070 -2.021 RESID 13 (L): CB 41.569 41.569 42.520 -0.951 RESID 13 (L): H 8.385 8.385 8.618 -0.233 RESID 14 (P): HA 3.707 3.707 4.316 -0.609 RESID 14 (P): CA 65.579 65.579 64.221 1.358 RESID 14 (P): CB 31.895 31.895 32.019 -0.124 RESID 15 (A): N 115.114 115.114 121.495 -6.381 RESID 15 (A): HA 4.149 4.149 4.264 -0.115 RESID 15 (A): CA 54.628 54.628 54.130 0.498 RESID 15 (A): CB 19.577 19.577 18.966 0.611 RESID 15 (A): H 8.162 8.162 8.128 0.034 RESID 16 (T): N 102.057 102.057 111.682 -9.625 RESID 16 (T): HA 4.553 4.553 4.379 0.174 RESID 16 (T): CA 60.331 60.331 60.680 -0.349 RESID 16 (T): CB 70.574 70.574 69.763 0.811 RESID 16 (T): H 7.153 7.153 7.629 -0.476 RESID 17 (R): N 122.509 122.509 123.062 -0.553 RESID 17 (R): HA 4.716 4.716 4.220 0.496 RESID 17 (R): CA 56.296 56.296 57.054 -0.758 RESID 17 (R): CB 30.021 30.021 30.696 -0.675 RESID 17 (R): H 7.901 7.901 7.630 0.271 RESID 18 (V): N 122.027 122.027 121.050 0.977 RESID 18 (V): HA 4.293 4.293 4.282 0.011 RESID 18 (V): CA 61.462 61.462 61.427 0.035 RESID 18 (V): CB 35.247 35.247 34.340 0.907 RESID 18 (V): H 8.568 8.568 8.640 -0.072 RESID 19 (L): N 130.327 130.327 127.853 2.474 RESID 19 (L): HA 3.718 3.718 4.259 -0.541 RESID 19 (L): CA 57.467 57.467 55.643 1.824 RESID 19 (L): CB 41.862 41.862 42.803 -0.941 RESID 19 (L): H 8.670 8.670 8.559 0.111 RESID 20 (L): N 126.389 126.389 127.805 -1.416 RESID 20 (L): HA 4.588 4.588 4.380 0.208 RESID 20 (L): CA 55.873 55.873 56.546 -0.673 RESID 20 (L): CB 42.513 42.513 42.810 -0.297 RESID 20 (L): H 9.236 9.236 8.460 0.776 RESID 21 (M): N 114.450 114.450 112.684 1.766 RESID 21 (M): HA 4.423 4.423 4.611 -0.188 RESID 21 (M): CA 56.214 56.214 54.869 1.345 RESID 21 (M): CB 36.964 36.964 36.592 0.372 RESID 21 (M): H 7.022 7.022 7.653 -0.631 RESID 22 (Y): N 123.123 123.123 120.808 2.315 RESID 22 (Y): HA 4.777 4.777 4.600 0.177 RESID 22 (Y): CA 57.988 57.988 57.212 0.776 RESID 22 (Y): CB 39.356 39.356 39.382 -0.026 RESID 22 (Y): H 8.515 8.515 8.585 -0.070 RESID 23 (V): N 123.811 123.811 124.506 -0.695 RESID 23 (V): HA 4.371 4.371 4.392 -0.021 RESID 23 (V): CA 61.503 61.503 60.748 0.755 RESID 23 (V): CB 35.418 35.418 32.369 3.049 RESID 23 (V): H 9.417 9.417 8.737 0.680 RESID 24 (R): N 129.194 129.194 127.497 1.697 RESID 24 (R): HA 3.885 3.885 4.523 -0.638 RESID 24 (R): CA 56.784 56.784 56.335 0.449 RESID 24 (R): CB 30.178 30.178 30.549 -0.371 RESID 24 (R): H 8.892 8.892 8.815 0.077 RESID 25 (I): N 128.158 128.158 124.006 4.152 RESID 25 (I): HA 3.655 3.655 4.009 -0.354 RESID 25 (I): CA 64.879 64.879 61.108 3.771 RESID 25 (I): CB 37.154 37.154 35.301 1.853 RESID 25 (I): H 8.312 8.312 8.269 0.043 RESID 26 (G): N 115.464 115.464 110.131 5.333 RESID 26 (G): CA 44.352 44.352 45.401 -1.049 RESID 26 (G): H 9.389 9.389 8.143 1.246 RESID 27 (T): N 111.341 111.341 115.157 -3.816 RESID 27 (T): HA 4.926 4.926 4.637 0.289 RESID 27 (T): CA 60.299 60.299 61.054 -0.755 RESID 27 (T): CB 72.194 72.194 70.396 1.798 RESID 27 (T): H 7.877 7.877 7.647 0.230 RESID 28 (T): N 108.952 108.952 115.932 -6.980 RESID 28 (T): HA 5.353 5.353 4.533 0.820 RESID 28 (T): CA 59.143 59.143 61.311 -2.168 RESID 28 (T): CB 71.706 71.706 69.172 2.534 RESID 28 (T): H 7.732 7.732 8.226 -0.494 RESID 29 (A): N 122.383 122.383 129.355 -6.972 RESID 29 (A): HA 4.621 4.621 4.704 -0.083 RESID 29 (A): CA 51.796 51.796 51.346 0.451 RESID 29 (A): CB 24.556 24.556 21.164 3.392 RESID 29 (A): H 8.634 8.634 8.405 0.229 RESID 30 (T): N 115.881 115.881 113.976 1.905 RESID 30 (T): HA 4.885 4.885 4.778 0.107 RESID 30 (T): CA 62.300 62.300 61.094 1.206 RESID 30 (T): CB 69.265 69.265 70.425 -1.160 RESID 30 (T): H 8.317 8.317 8.140 0.177 RESID 31 (I): N 126.005 126.005 123.133 2.872 RESID 31 (I): HA 4.388 4.388 4.409 -0.021 RESID 31 (I): CA 59.562 59.562 60.288 -0.726 RESID 31 (I): CB 40.634 40.634 40.787 -0.153 RESID 31 (I): H 9.166 9.166 8.912 0.254 RESID 32 (T): N 120.162 120.162 122.100 -1.938 RESID 32 (T): HA 5.300 5.300 5.079 0.221 RESID 32 (T): CA 60.885 60.885 60.977 -0.092 RESID 32 (T): CB 69.867 69.867 69.062 0.805 RESID 32 (T): H 8.441 8.441 8.576 -0.135 RESID 33 (A): N 127.525 127.525 127.463 0.062 RESID 33 (A): HA 4.644 4.644 4.691 -0.047 RESID 33 (A): CA 51.975 51.975 52.005 -0.030 RESID 33 (A): CB 22.897 22.897 21.932 0.965 RESID 33 (A): H 9.130 9.130 8.893 0.237 RESID 34 (R): N 118.330 118.330 121.865 -3.535 RESID 34 (R): HA 3.814 3.814 4.109 -0.295 RESID 34 (R): CA 57.028 57.028 56.868 0.160 RESID 34 (R): CB 27.337 27.337 28.106 -0.769 RESID 34 (R): H 9.232 9.232 9.325 -0.093 RESID 35 (G): N 104.002 104.002 104.667 -0.665 RESID 35 (G): CA 45.368 45.368 45.300 0.068 RESID 35 (G): H 8.642 8.642 8.492 0.149 RESID 36 (H): N 119.875 119.875 119.549 0.326 RESID 36 (H): HA 4.703 4.703 4.775 -0.072 RESID 36 (H): CA 54.376 54.376 55.077 -0.701 RESID 36 (H): CB 32.880 32.880 33.078 -0.198 RESID 36 (H): H 8.188 8.188 7.977 0.211 RESID 37 (E): N 119.578 119.578 122.936 -3.358 RESID 37 (E): HA 5.018 5.018 5.031 -0.013 RESID 37 (E): CA 55.092 55.092 54.617 0.475 RESID 37 (E): CB 31.863 31.863 30.813 1.050 RESID 37 (E): H 7.991 7.991 8.481 -0.490 RESID 38 (F): N 121.593 121.593 123.769 -2.176 RESID 38 (F): HA 4.755 4.755 4.774 -0.019 RESID 38 (F): CA 56.442 56.442 56.000 0.442 RESID 38 (F): CB 41.569 41.569 40.983 0.586 RESID 38 (F): H 9.149 9.149 9.116 0.033 RESID 39 (E): N 125.332 125.332 126.501 -1.169 RESID 39 (E): HA 5.186 5.186 4.774 0.412 RESID 39 (E): CA 55.531 55.531 54.945 0.586 RESID 39 (E): CB 30.309 30.309 30.503 -0.194 RESID 39 (E): H 8.539 8.539 9.077 -0.538 RESID 40 (V): N 120.623 120.623 120.942 -0.319 RESID 40 (V): HA 5.396 5.396 4.995 0.401 RESID 40 (V): CA 58.517 58.517 59.515 -0.998 RESID 40 (V): CB 34.287 34.287 33.952 0.335 RESID 40 (V): H 8.773 8.773 7.705 1.068 RESID 41 (E): N 118.742 118.742 121.637 -2.895 RESID 41 (E): HA 4.553 4.553 4.590 -0.037 RESID 41 (E): CA 54.359 54.359 55.145 -0.786 RESID 41 (E): CB 32.408 32.408 31.986 0.422 RESID 41 (E): H 7.973 7.973 8.533 -0.560 RESID 42 (A): N 132.540 132.540 128.252 4.288 RESID 42 (A): HA 4.662 4.662 4.598 0.064 RESID 42 (A): CA 50.446 50.446 51.362 -0.916 RESID 42 (A): CB 18.015 18.015 20.091 -2.076 RESID 42 (A): H 8.181 8.181 8.541 -0.360 RESID 43 (K): N 125.936 125.936 122.729 3.207 RESID 43 (K): HA 3.955 3.955 4.488 -0.533 RESID 43 (K): CA 59.648 59.648 56.480 3.168 RESID 43 (K): CB 34.670 34.670 33.683 0.987 RESID 43 (K): H 9.029 9.029 8.804 0.225 RESID 44 (D): N 110.443 110.443 116.276 -5.833 RESID 44 (D): HA 4.338 4.338 4.678 -0.340 RESID 44 (D): CA 53.074 53.074 54.022 -0.948 RESID 44 (D): CB 41.337 41.337 42.629 -1.292 RESID 44 (D): H 7.463 7.463 7.653 -0.190 RESID 45 (Q): N 112.575 112.575 117.503 -4.928 RESID 45 (Q): HA 4.064 4.064 4.003 0.061 RESID 45 (Q): CA 57.663 57.663 57.649 0.014 RESID 45 (Q): CB 28.047 28.047 28.942 -0.895 RESID 45 (Q): H 8.370 8.370 8.311 0.059 RESID 46 (N): N 117.659 117.659 117.938 -0.279 RESID 46 (N): HA 4.536 4.536 4.789 -0.253 RESID 46 (N): CA 55.271 55.271 52.589 2.682 RESID 46 (N): CB 38.046 38.046 38.085 -0.039 RESID 46 (N): H 8.704 8.704 8.207 0.497 RESID 47 (C): N 112.520 112.520 123.445 -10.925 RESID 47 (C): HA 4.397 4.397 4.656 -0.259 RESID 47 (C): CA 55.075 55.075 58.483 -3.408 RESID 47 (C): CB 36.199 36.199 28.569 7.630 RESID 47 (C): H 8.486 8.486 8.027 0.459 RESID 48 (K): N 116.117 116.117 123.870 -7.753 RESID 48 (K): HA 4.130 4.130 4.594 -0.464 RESID 48 (K): CA 56.865 56.865 55.049 1.816 RESID 48 (K): CB 32.180 32.180 33.930 -1.750 RESID 48 (K): H 7.970 7.970 8.415 -0.445 RESID 49 (V): N 126.872 126.872 117.632 9.240 RESID 49 (V): HA 3.632 3.632 4.542 -0.910 RESID 49 (V): CA 64.782 64.782 61.340 3.442 RESID 49 (V): CB 30.317 30.317 31.435 -1.118 RESID 49 (V): H 8.951 8.951 8.237 0.714 RESID 50 (I): N 132.487 132.487 126.620 5.867 RESID 50 (I): HA 4.135 4.135 4.629 -0.494 RESID 50 (I): CA 60.535 60.535 60.642 -0.107 RESID 50 (I): CB 41.659 41.659 41.855 -0.195 RESID 50 (I): H 8.666 8.666 8.023 0.643 RESID 51 (L): N 125.179 125.179 123.875 1.304 RESID 51 (L): HA 5.250 5.250 5.287 -0.037 RESID 51 (L): CA 53.245 53.245 53.608 -0.363 RESID 51 (L): CB 41.146 41.146 43.773 -2.627 RESID 51 (L): H 8.789 8.789 8.239 0.550 RESID 52 (T): N 115.511 115.511 115.259 0.252 RESID 52 (T): HA 4.079 4.079 4.346 -0.267 RESID 52 (T): CA 63.822 63.822 63.039 0.783 RESID 52 (T): CB 68.335 68.335 68.936 -0.601 RESID 52 (T): H 8.528 8.528 8.507 0.021 RESID 53 (N): N 116.941 116.941 118.985 -2.044 RESID 53 (N): HA 4.514 4.514 4.788 -0.274 RESID 53 (N): CA 52.740 52.740 52.913 -0.173 RESID 53 (N): CB 37.314 37.314 38.197 -0.883 RESID 53 (N): H 8.149 8.149 8.065 0.084 RESID 54 (G): N 106.580 106.580 106.120 0.460 RESID 54 (G): CA 45.735 45.735 45.791 -0.056 RESID 54 (G): H 7.949 7.949 8.533 -0.584 RESID 55 (K): N 120.679 120.679 118.316 2.363 RESID 55 (K): HA 4.251 4.251 4.568 -0.317 RESID 55 (K): CA 55.848 55.848 54.756 1.092 RESID 55 (K): CB 32.595 32.595 36.102 -3.507 RESID 55 (K): H 7.806 7.806 7.763 0.043 RESID 56 (Q): N 119.471 119.471 118.373 1.098 RESID 56 (Q): HA 4.114 4.114 4.708 -0.594 RESID 56 (Q): CA 55.865 55.865 53.995 1.870 RESID 56 (Q): CB 29.228 29.228 30.906 -1.678 RESID 56 (Q): H 8.241 8.241 8.364 -0.123 RESID 57 (A): N 129.241 129.241 125.684 3.557 RESID 57 (A): HA 4.136 4.136 3.922 0.214 RESID 57 (A): CA 50.210 50.210 51.024 -0.814 RESID 57 (A): CB 18.056 18.056 17.338 0.718 RESID 57 (A): H 8.667 8.667 8.378 0.289 RESID 58 (P): HA 4.181 4.181 4.264 -0.083 RESID 58 (P): CA 62.162 62.162 61.770 0.392 RESID 58 (P): CB 31.226 31.226 31.782 -0.556 RESID 59 (D): N 120.839 120.839 116.936 3.903 RESID 59 (D): HA 4.151 4.151 4.490 -0.339 RESID 59 (D): CA 56.483 56.483 55.249 1.234 RESID 59 (D): CB 40.568 40.568 40.936 -0.368 RESID 59 (D): H 8.576 8.576 8.468 0.108 RESID 60 (W): N 114.095 114.095 116.992 -2.897 RESID 60 (W): HA 4.460 4.460 4.827 -0.367 RESID 60 (W): CA 54.579 54.579 55.023 -0.444 RESID 60 (W): CB 29.366 29.366 28.620 0.746 RESID 60 (W): H 6.701 6.701 7.166 -0.465 RESID 61 (L): N 123.142 123.142 121.403 1.739 RESID 61 (L): HA 4.743 4.743 4.307 0.436 RESID 61 (L): CA 54.839 54.839 53.118 1.720 RESID 61 (L): CB 42.083 42.083 43.275 -1.192 RESID 61 (L): H 6.541 6.541 6.950 -0.409 RESID 62 (A): N 131.106 131.106 125.467 5.639 RESID 62 (A): HA 4.644 4.644 4.462 0.182 RESID 62 (A): CA 50.478 50.478 51.132 -0.654 RESID 62 (A): CB 23.434 23.434 22.167 1.267 RESID 62 (A): H 8.993 8.993 7.687 1.306 RESID 63 (A): N 118.796 118.796 121.048 -2.252 RESID 63 (A): HA 5.633 5.633 4.830 0.803 RESID 63 (A): CA 51.143 51.143 52.206 -1.063 RESID 63 (A): CB 22.490 22.490 21.202 1.288 RESID 63 (A): H 8.139 8.139 8.232 -0.093 RESID 64 (E): N 116.715 116.715 123.305 -6.590 RESID 64 (E): HA 4.902 4.902 4.903 -0.001 RESID 64 (E): CA 53.009 53.009 52.996 0.013 RESID 64 (E): CB 32.619 32.619 32.012 0.607 RESID 64 (E): H 8.563 8.563 8.177 0.386 RESID 65 (P): HA 5.486 5.486 4.508 0.978 RESID 65 (P): CA 62.878 62.878 62.759 0.119 RESID 65 (P): CB 32.606 32.606 32.440 0.166 N HA C CA CB H RESID 3 (A): -1.722 -0.353 ----- 1.278 -1.121 -0.033 RESID 4 (R): -0.378 -0.311 ----- 0.663 1.072 0.815 RESID 5 (F): -1.124 0.576 ----- -0.306 0.041 0.734 RESID 6 (C): -3.112 0.502 ----- -4.038 10.342 0.709 RESID 7 (V): 5.555 0.086 ----- -0.014 -2.330 0.607 RESID 8 (Y): -0.551 0.350 ----- 0.712 -1.508 0.282 RESID 9 (Y): -1.817 0.409 ----- -0.022 1.591 1.654 RESID 10 (D): -0.321 0.122 ----- 0.011 -3.442 0.429 RESID 11 (G): 6.162 ----- ----- -2.446 ----- 0.321 RESID 12 (H): -7.385 -0.031 ----- 1.535 -0.613 0.089 RESID 13 (L): -1.225 0.522 ----- -2.021 -0.951 -0.233 RESID 14 (P): ----- -0.609 ----- 1.358 -0.124 ----- RESID 15 (A): -6.381 -0.115 ----- 0.498 0.611 0.034 RESID 16 (T): -9.625 0.174 ----- -0.349 0.811 -0.476 RESID 17 (R): -0.553 0.496 ----- -0.758 -0.675 0.271 RESID 18 (V): 0.977 0.011 ----- 0.035 0.907 -0.072 RESID 19 (L): 2.474 -0.541 ----- 1.824 -0.941 0.111 RESID 20 (L): -1.416 0.208 ----- -0.673 -0.297 0.776 RESID 21 (M): 1.766 -0.188 ----- 1.345 0.372 -0.631 RESID 22 (Y): 2.315 0.177 ----- 0.776 -0.026 -0.070 RESID 23 (V): -0.695 -0.021 ----- 0.755 3.049 0.680 RESID 24 (R): 1.697 -0.638 ----- 0.449 -0.371 0.077 RESID 25 (I): 4.152 -0.354 ----- 3.771 1.853 0.043 RESID 26 (G): 5.333 ----- ----- -1.049 ----- 1.246 RESID 27 (T): -3.816 0.289 ----- -0.755 1.798 0.230 RESID 28 (T): -6.980 0.820 ----- -2.168 2.534 -0.494 RESID 29 (A): -6.972 -0.083 ----- 0.451 3.392 0.229 RESID 30 (T): 1.905 0.107 ----- 1.206 -1.160 0.177 RESID 31 (I): 2.872 -0.021 ----- -0.726 -0.153 0.254 RESID 32 (T): -1.938 0.221 ----- -0.092 0.805 -0.135 RESID 33 (A): 0.062 -0.047 ----- -0.030 0.965 0.237 RESID 34 (R): -3.535 -0.295 ----- 0.160 -0.769 -0.093 RESID 35 (G): -0.665 ----- ----- 0.068 ----- 0.149 RESID 36 (H): 0.326 -0.072 ----- -0.701 -0.198 0.211 RESID 37 (E): -3.358 -0.013 ----- 0.475 1.050 -0.490 RESID 38 (F): -2.176 -0.019 ----- 0.442 0.586 0.033 RESID 39 (E): -1.169 0.412 ----- 0.586 -0.194 -0.538 RESID 40 (V): -0.319 0.401 ----- -0.998 0.335 1.068 RESID 41 (E): -2.895 -0.037 ----- -0.786 0.422 -0.560 RESID 42 (A): 4.288 0.064 ----- -0.916 -2.076 -0.360 RESID 43 (K): 3.207 -0.533 ----- 3.168 0.987 0.225 RESID 44 (D): -5.833 -0.340 ----- -0.948 -1.292 -0.190 RESID 45 (Q): -4.928 0.061 ----- 0.014 -0.895 0.059 RESID 46 (N): -0.279 -0.253 ----- 2.682 -0.039 0.497 RESID 47 (C): -10.925 -0.259 ----- -3.408 7.630 0.459 RESID 48 (K): -7.753 -0.464 ----- 1.816 -1.750 -0.445 RESID 49 (V): 9.240 -0.910 ----- 3.442 -1.118 0.714 RESID 50 (I): 5.867 -0.494 ----- -0.107 -0.195 0.643 RESID 51 (L): 1.304 -0.037 ----- -0.363 -2.627 0.550 RESID 52 (T): 0.252 -0.267 ----- 0.783 -0.601 0.021 RESID 53 (N): -2.044 -0.274 ----- -0.173 -0.883 0.084 RESID 54 (G): 0.460 ----- ----- -0.056 ----- -0.584 RESID 55 (K): 2.363 -0.317 ----- 1.092 -3.507 0.043 RESID 56 (Q): 1.098 -0.594 ----- 1.870 -1.678 -0.123 RESID 57 (A): 3.557 0.214 ----- -0.814 0.718 0.289 RESID 58 (P): ----- -0.083 ----- 0.392 -0.556 ----- RESID 59 (D): 3.903 -0.339 ----- 1.234 -0.368 0.108 RESID 60 (W): -2.897 -0.367 ----- -0.444 0.746 -0.465 RESID 61 (L): 1.739 0.436 ----- 1.720 -1.192 -0.409 RESID 62 (A): 5.639 0.182 ----- -0.654 1.267 1.306 RESID 63 (A): -2.252 0.803 ----- -1.063 1.288 -0.093 RESID 64 (E): -6.590 -0.001 ----- 0.013 0.607 0.386 RESID 65 (P): ----- 0.978 ----- 0.119 0.166 ----- DATA CS_STAT_INFO N RMS: 4.140 ppm Count: 60 Average Difference: 0.585 +/- 4.133 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 68 Average Difference: -0.014 +/- 0.390 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: 1.398 ppm Count: 64 Average Difference: -0.154 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 2.143 ppm Count: 60 Average Difference: -0.207 +/- 2.151 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 60 Average Difference: -0.173 +/- 0.490 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.386 4.386 4.575 -0.189 RESID 2 (P): CA 62.756 62.756 62.421 0.335 RESID 2 (P): CB 32.034 32.034 32.858 -0.824 RESID 3 (A): N 124.343 124.343 123.614 0.729 RESID 3 (A): HA 4.306 4.306 4.649 -0.343 RESID 3 (A): CA 52.756 52.756 51.492 1.264 RESID 3 (A): CB 19.935 19.935 19.759 0.176 RESID 3 (A): H 8.192 8.192 8.338 -0.146 RESID 4 (R): N 119.928 119.928 123.836 -3.908 RESID 4 (R): HA 4.323 4.323 4.764 -0.441 RESID 4 (R): CA 56.231 56.231 55.250 0.981 RESID 4 (R): CB 33.629 33.629 31.483 2.146 RESID 4 (R): H 9.195 9.195 8.408 0.787 RESID 5 (F): N 119.084 119.084 121.339 -2.255 RESID 5 (F): HA 5.321 5.321 4.856 0.465 RESID 5 (F): CA 56.914 56.914 57.180 -0.266 RESID 5 (F): CB 43.554 43.554 43.259 0.295 RESID 5 (F): H 9.242 9.242 8.433 0.809 RESID 6 (C): N 116.173 116.173 118.703 -2.530 RESID 6 (C): HA 5.281 5.281 4.957 0.324 RESID 6 (C): CA 54.262 54.262 58.173 -3.911 RESID 6 (C): CB 39.730 39.730 30.869 8.861 RESID 6 (C): H 9.204 9.204 8.532 0.672 RESID 7 (V): N 126.228 126.228 118.834 7.394 RESID 7 (V): HA 4.314 4.314 4.346 -0.032 RESID 7 (V): CA 60.665 60.665 60.764 -0.099 RESID 7 (V): CB 32.359 32.359 35.342 -2.983 RESID 7 (V): H 9.474 9.474 9.026 0.448 RESID 8 (Y): N 123.478 123.478 123.569 -0.091 RESID 8 (Y): HA 5.120 5.120 4.716 0.404 RESID 8 (Y): CA 57.174 57.174 56.439 0.735 RESID 8 (Y): CB 40.918 40.918 42.005 -1.087 RESID 8 (Y): H 8.195 8.195 7.800 0.395 RESID 9 (Y): N 119.745 119.745 121.658 -1.913 RESID 9 (Y): HA 5.209 5.209 4.772 0.437 RESID 9 (Y): CA 56.930 56.930 56.824 0.106 RESID 9 (Y): CB 44.026 44.026 42.319 1.706 RESID 9 (Y): H 9.410 9.410 7.658 1.752 RESID 10 (D): N 118.515 118.515 119.507 -0.992 RESID 10 (D): HA 5.203 5.203 4.975 0.228 RESID 10 (D): CA 52.879 52.879 52.966 -0.087 RESID 10 (D): CB 41.522 41.522 45.421 -3.899 RESID 10 (D): H 8.948 8.948 8.391 0.557 RESID 11 (G): N 114.853 114.853 108.988 5.865 RESID 11 (G): CA 44.213 44.213 46.545 -2.332 RESID 11 (G): H 9.014 9.014 8.501 0.513 RESID 12 (H): N 114.423 114.423 122.447 -8.024 RESID 12 (H): HA 4.415 4.415 4.427 -0.012 RESID 12 (H): CA 56.572 56.572 55.021 1.551 RESID 12 (H): CB 32.017 32.017 32.885 -0.868 RESID 12 (H): H 8.133 8.133 8.019 0.114 RESID 13 (L): N 123.763 123.763 125.176 -1.413 RESID 13 (L): HA 4.777 4.777 4.286 0.491 RESID 13 (L): CA 52.049 52.049 54.211 -2.162 RESID 13 (L): CB 41.569 41.569 42.586 -1.017 RESID 13 (L): H 8.385 8.385 8.701 -0.316 RESID 14 (P): HA 3.707 3.707 4.316 -0.609 RESID 14 (P): CA 65.579 65.579 64.188 1.391 RESID 14 (P): CB 31.895 31.895 31.825 0.070 RESID 15 (A): N 115.114 115.114 121.677 -6.563 RESID 15 (A): HA 4.149 4.149 4.236 -0.087 RESID 15 (A): CA 54.628 54.628 53.998 0.630 RESID 15 (A): CB 19.577 19.577 19.395 0.182 RESID 15 (A): H 8.162 8.162 8.139 0.023 RESID 16 (T): N 102.057 102.057 111.524 -9.467 RESID 16 (T): HA 4.553 4.553 4.358 0.195 RESID 16 (T): CA 60.331 60.331 61.389 -1.058 RESID 16 (T): CB 70.574 70.574 69.986 0.588 RESID 16 (T): H 7.153 7.153 7.625 -0.472 RESID 17 (R): N 122.509 122.509 123.567 -1.058 RESID 17 (R): HA 4.716 4.716 4.194 0.522 RESID 17 (R): CA 56.296 56.296 57.814 -1.518 RESID 17 (R): CB 30.021 30.021 30.915 -0.894 RESID 17 (R): H 7.901 7.901 7.668 0.233 RESID 18 (V): N 122.027 122.027 122.341 -0.314 RESID 18 (V): HA 4.293 4.293 4.264 0.029 RESID 18 (V): CA 61.462 61.462 61.063 0.399 RESID 18 (V): CB 35.247 35.247 34.295 0.952 RESID 18 (V): H 8.568 8.568 8.663 -0.095 RESID 19 (L): N 130.327 130.327 127.565 2.762 RESID 19 (L): HA 3.718 3.718 4.195 -0.477 RESID 19 (L): CA 57.467 57.467 55.439 2.028 RESID 19 (L): CB 41.862 41.862 42.688 -0.826 RESID 19 (L): H 8.670 8.670 8.501 0.169 RESID 20 (L): N 126.389 126.389 128.322 -1.933 RESID 20 (L): HA 4.588 4.588 4.301 0.287 RESID 20 (L): CA 55.873 55.873 56.432 -0.559 RESID 20 (L): CB 42.513 42.513 42.618 -0.105 RESID 20 (L): H 9.236 9.236 8.198 1.038 RESID 21 (M): N 114.450 114.450 111.781 2.669 RESID 21 (M): HA 4.423 4.423 4.578 -0.155 RESID 21 (M): CA 56.214 56.214 55.175 1.040 RESID 21 (M): CB 36.964 36.964 36.484 0.480 RESID 21 (M): H 7.022 7.022 7.489 -0.467 RESID 22 (Y): N 123.123 123.123 120.075 3.048 RESID 22 (Y): HA 4.777 4.777 4.641 0.136 RESID 22 (Y): CA 57.988 57.988 58.313 -0.325 RESID 22 (Y): CB 39.356 39.356 39.371 -0.015 RESID 22 (Y): H 8.515 8.515 8.586 -0.071 RESID 23 (V): N 123.811 123.811 124.685 -0.874 RESID 23 (V): HA 4.371 4.371 4.425 -0.054 RESID 23 (V): CA 61.503 61.503 61.270 0.233 RESID 23 (V): CB 35.418 35.418 33.621 1.797 RESID 23 (V): H 9.417 9.417 8.933 0.484 RESID 24 (R): N 129.194 129.194 125.305 3.889 RESID 24 (R): HA 3.885 3.885 4.569 -0.684 RESID 24 (R): CA 56.784 56.784 55.249 1.535 RESID 24 (R): CB 30.178 30.178 31.186 -1.008 RESID 24 (R): H 8.892 8.892 8.856 0.036 RESID 25 (I): N 128.158 128.158 124.523 3.635 RESID 25 (I): HA 3.655 3.655 4.155 -0.500 RESID 25 (I): CA 64.879 64.879 59.793 5.086 RESID 25 (I): CB 37.154 37.154 34.371 2.783 RESID 25 (I): H 8.312 8.312 8.652 -0.340 RESID 26 (G): N 115.464 115.464 111.173 4.291 RESID 26 (G): CA 44.352 44.352 45.701 -1.349 RESID 26 (G): H 9.389 9.389 8.124 1.265 RESID 27 (T): N 111.341 111.341 115.115 -3.774 RESID 27 (T): HA 4.926 4.926 4.607 0.319 RESID 27 (T): CA 60.299 60.299 60.538 -0.240 RESID 27 (T): CB 72.194 72.194 69.897 2.297 RESID 27 (T): H 7.877 7.877 7.678 0.199 RESID 28 (T): N 108.952 108.952 115.425 -6.473 RESID 28 (T): HA 5.353 5.353 4.555 0.798 RESID 28 (T): CA 59.143 59.143 61.368 -2.225 RESID 28 (T): CB 71.706 71.706 69.319 2.387 RESID 28 (T): H 7.732 7.732 8.224 -0.492 RESID 29 (A): N 122.383 122.383 129.209 -6.826 RESID 29 (A): HA 4.621 4.621 4.622 -0.001 RESID 29 (A): CA 51.796 51.796 50.994 0.802 RESID 29 (A): CB 24.556 24.556 21.490 3.066 RESID 29 (A): H 8.634 8.634 8.336 0.298 RESID 30 (T): N 115.881 115.881 113.127 2.754 RESID 30 (T): HA 4.885 4.885 5.001 -0.116 RESID 30 (T): CA 62.300 62.300 60.852 1.448 RESID 30 (T): CB 69.265 69.265 71.032 -1.767 RESID 30 (T): H 8.317 8.317 8.048 0.269 RESID 31 (I): N 126.005 126.005 123.886 2.119 RESID 31 (I): HA 4.388 4.388 4.424 -0.036 RESID 31 (I): CA 59.562 59.562 60.736 -1.174 RESID 31 (I): CB 40.634 40.634 40.923 -0.289 RESID 31 (I): H 9.166 9.166 8.792 0.374 RESID 32 (T): N 120.162 120.162 122.355 -2.193 RESID 32 (T): HA 5.300 5.300 5.460 -0.160 RESID 32 (T): CA 60.885 60.885 60.651 0.234 RESID 32 (T): CB 69.867 69.867 69.103 0.764 RESID 32 (T): H 8.441 8.441 8.610 -0.169 RESID 33 (A): N 127.525 127.525 128.077 -0.552 RESID 33 (A): HA 4.644 4.644 4.841 -0.197 RESID 33 (A): CA 51.975 51.975 51.768 0.207 RESID 33 (A): CB 22.897 22.897 21.738 1.159 RESID 33 (A): H 9.130 9.130 9.277 -0.147 RESID 34 (R): N 118.330 118.330 121.664 -3.334 RESID 34 (R): HA 3.814 3.814 4.000 -0.186 RESID 34 (R): CA 57.028 57.028 56.354 0.674 RESID 34 (R): CB 27.337 27.337 28.567 -1.230 RESID 34 (R): H 9.232 9.232 9.301 -0.069 RESID 35 (G): N 104.002 104.002 102.411 1.591 RESID 35 (G): CA 45.368 45.368 45.818 -0.450 RESID 35 (G): H 8.642 8.642 8.812 -0.170 RESID 36 (H): N 119.875 119.875 119.108 0.767 RESID 36 (H): HA 4.703 4.703 4.748 -0.045 RESID 36 (H): CA 54.376 54.376 54.856 -0.480 RESID 36 (H): CB 32.880 32.880 33.193 -0.313 RESID 36 (H): H 8.188 8.188 8.008 0.180 RESID 37 (E): N 119.578 119.578 121.424 -1.846 RESID 37 (E): HA 5.018 5.018 5.109 -0.091 RESID 37 (E): CA 55.092 55.092 54.816 0.277 RESID 37 (E): CB 31.863 31.863 30.991 0.872 RESID 37 (E): H 7.991 7.991 8.324 -0.333 RESID 38 (F): N 121.593 121.593 124.057 -2.464 RESID 38 (F): HA 4.755 4.755 4.807 -0.052 RESID 38 (F): CA 56.442 56.442 56.816 -0.374 RESID 38 (F): CB 41.569 41.569 41.113 0.456 RESID 38 (F): H 9.149 9.149 9.189 -0.040 RESID 39 (E): N 125.332 125.332 126.670 -1.338 RESID 39 (E): HA 5.186 5.186 4.607 0.579 RESID 39 (E): CA 55.531 55.531 55.531 0.000 RESID 39 (E): CB 30.309 30.309 30.564 -0.255 RESID 39 (E): H 8.539 8.539 8.974 -0.435 RESID 40 (V): N 120.623 120.623 121.633 -1.010 RESID 40 (V): HA 5.396 5.396 4.833 0.563 RESID 40 (V): CA 58.517 58.517 59.136 -0.619 RESID 40 (V): CB 34.287 34.287 34.251 0.036 RESID 40 (V): H 8.773 8.773 7.511 1.262 RESID 41 (E): N 118.742 118.742 121.762 -3.020 RESID 41 (E): HA 4.553 4.553 4.483 0.070 RESID 41 (E): CA 54.359 54.359 55.209 -0.850 RESID 41 (E): CB 32.408 32.408 31.858 0.550 RESID 41 (E): H 7.973 7.973 8.533 -0.560 RESID 42 (A): N 132.540 132.540 128.675 3.865 RESID 42 (A): HA 4.662 4.662 4.577 0.085 RESID 42 (A): CA 50.446 50.446 51.541 -1.095 RESID 42 (A): CB 18.015 18.015 19.641 -1.626 RESID 42 (A): H 8.181 8.181 8.542 -0.361 RESID 43 (K): N 125.936 125.936 122.973 2.963 RESID 43 (K): HA 3.955 3.955 4.430 -0.475 RESID 43 (K): CA 59.648 59.648 56.333 3.315 RESID 43 (K): CB 34.670 34.670 33.823 0.847 RESID 43 (K): H 9.029 9.029 8.724 0.305 RESID 44 (D): N 110.443 110.443 114.539 -4.096 RESID 44 (D): HA 4.338 4.338 4.620 -0.282 RESID 44 (D): CA 53.074 53.074 53.616 -0.542 RESID 44 (D): CB 41.337 41.337 40.967 0.370 RESID 44 (D): H 7.463 7.463 7.760 -0.297 RESID 45 (Q): N 112.575 112.575 116.823 -4.248 RESID 45 (Q): HA 4.064 4.064 3.946 0.118 RESID 45 (Q): CA 57.663 57.663 58.272 -0.609 RESID 45 (Q): CB 28.047 28.047 29.034 -0.987 RESID 45 (Q): H 8.370 8.370 8.377 -0.007 RESID 46 (N): N 117.659 117.659 118.645 -0.986 RESID 46 (N): HA 4.536 4.536 4.725 -0.189 RESID 46 (N): CA 55.271 55.271 53.155 2.116 RESID 46 (N): CB 38.046 38.046 37.529 0.517 RESID 46 (N): H 8.704 8.704 7.961 0.743 RESID 47 (C): N 112.520 112.520 122.331 -9.811 RESID 47 (C): HA 4.397 4.397 4.607 -0.210 RESID 47 (C): CA 55.075 55.075 58.395 -3.320 RESID 47 (C): CB 36.199 36.199 29.133 7.066 RESID 47 (C): H 8.486 8.486 8.000 0.486 RESID 48 (K): N 116.117 116.117 123.457 -7.340 RESID 48 (K): HA 4.130 4.130 4.559 -0.429 RESID 48 (K): CA 56.865 56.865 54.932 1.933 RESID 48 (K): CB 32.180 32.180 34.593 -2.413 RESID 48 (K): H 7.970 7.970 8.374 -0.404 RESID 49 (V): N 126.872 126.872 120.174 6.698 RESID 49 (V): HA 3.632 3.632 4.060 -0.428 RESID 49 (V): CA 64.782 64.782 63.357 1.425 RESID 49 (V): CB 30.317 30.317 31.387 -1.070 RESID 49 (V): H 8.951 8.951 8.504 0.447 RESID 50 (I): N 132.487 132.487 126.740 5.747 RESID 50 (I): HA 4.135 4.135 4.516 -0.381 RESID 50 (I): CA 60.535 60.535 60.666 -0.131 RESID 50 (I): CB 41.659 41.659 41.559 0.099 RESID 50 (I): H 8.666 8.666 7.721 0.945 RESID 51 (L): N 125.179 125.179 124.255 0.924 RESID 51 (L): HA 5.250 5.250 5.409 -0.159 RESID 51 (L): CA 53.245 53.245 53.395 -0.151 RESID 51 (L): CB 41.146 41.146 44.782 -3.636 RESID 51 (L): H 8.789 8.789 8.330 0.459 RESID 52 (T): N 115.511 115.511 115.867 -0.356 RESID 52 (T): HA 4.079 4.079 4.310 -0.231 RESID 52 (T): CA 63.822 63.822 63.157 0.665 RESID 52 (T): CB 68.335 68.335 68.934 -0.599 RESID 52 (T): H 8.528 8.528 8.419 0.109 RESID 53 (N): N 116.941 116.941 119.055 -2.114 RESID 53 (N): HA 4.514 4.514 4.754 -0.240 RESID 53 (N): CA 52.740 52.740 51.964 0.776 RESID 53 (N): CB 37.314 37.314 37.058 0.256 RESID 53 (N): H 8.149 8.149 7.942 0.207 RESID 54 (G): N 106.580 106.580 108.603 -2.023 RESID 54 (G): CA 45.735 45.735 45.793 -0.058 RESID 54 (G): H 7.949 7.949 8.489 -0.540 RESID 55 (K): N 120.679 120.679 121.232 -0.553 RESID 55 (K): HA 4.251 4.251 4.591 -0.340 RESID 55 (K): CA 55.848 55.848 55.043 0.805 RESID 55 (K): CB 32.595 32.595 34.342 -1.747 RESID 55 (K): H 7.806 7.806 7.937 -0.131 RESID 56 (Q): N 119.471 119.471 122.543 -3.072 RESID 56 (Q): HA 4.114 4.114 4.159 -0.045 RESID 56 (Q): CA 55.865 55.865 55.927 -0.062 RESID 56 (Q): CB 29.228 29.228 29.242 -0.014 RESID 56 (Q): H 8.241 8.241 8.320 -0.079 RESID 57 (A): N 129.241 129.241 124.477 4.764 RESID 57 (A): HA 4.136 4.136 4.183 -0.047 RESID 57 (A): CA 50.210 50.210 51.417 -1.207 RESID 57 (A): CB 18.056 18.056 17.789 0.267 RESID 57 (A): H 8.667 8.667 8.450 0.217 RESID 58 (P): HA 4.181 4.181 4.354 -0.173 RESID 58 (P): CA 62.162 62.162 61.967 0.195 RESID 58 (P): CB 31.226 31.226 31.913 -0.687 RESID 59 (D): N 120.839 120.839 116.999 3.840 RESID 59 (D): HA 4.151 4.151 4.503 -0.352 RESID 59 (D): CA 56.483 56.483 55.474 1.009 RESID 59 (D): CB 40.568 40.568 40.989 -0.421 RESID 59 (D): H 8.576 8.576 8.495 0.081 RESID 60 (W): N 114.095 114.095 117.080 -2.985 RESID 60 (W): HA 4.460 4.460 4.832 -0.372 RESID 60 (W): CA 54.579 54.579 55.078 -0.499 RESID 60 (W): CB 29.366 29.366 28.606 0.760 RESID 60 (W): H 6.701 6.701 7.203 -0.502 RESID 61 (L): N 123.142 123.142 121.261 1.881 RESID 61 (L): HA 4.743 4.743 4.260 0.483 RESID 61 (L): CA 54.839 54.839 53.062 1.777 RESID 61 (L): CB 42.083 42.083 43.596 -1.513 RESID 61 (L): H 6.541 6.541 6.957 -0.416 RESID 62 (A): N 131.106 131.106 124.777 6.329 RESID 62 (A): HA 4.644 4.644 4.451 0.193 RESID 62 (A): CA 50.478 50.478 51.140 -0.662 RESID 62 (A): CB 23.434 23.434 22.164 1.270 RESID 62 (A): H 8.993 8.993 7.633 1.360 RESID 63 (A): N 118.796 118.796 121.326 -2.530 RESID 63 (A): HA 5.633 5.633 4.819 0.814 RESID 63 (A): CA 51.143 51.143 52.248 -1.105 RESID 63 (A): CB 22.490 22.490 21.043 1.447 RESID 63 (A): H 8.139 8.139 8.179 -0.040 RESID 64 (E): N 116.715 116.715 123.852 -7.137 RESID 64 (E): HA 4.902 4.902 4.906 -0.004 RESID 64 (E): CA 53.009 53.009 53.462 -0.453 RESID 64 (E): CB 32.619 32.619 31.484 1.135 RESID 64 (E): H 8.563 8.563 8.123 0.440 RESID 65 (P): HA 5.486 5.486 4.476 1.010 RESID 65 (P): CA 62.878 62.878 62.930 -0.052 RESID 65 (P): CB 32.606 32.606 32.921 -0.315 N HA C CA CB H RESID 3 (A): 0.729 -0.343 ----- 1.264 0.176 -0.146 RESID 4 (R): -3.908 -0.441 ----- 0.981 2.146 0.787 RESID 5 (F): -2.255 0.465 ----- -0.266 0.295 0.809 RESID 6 (C): -2.530 0.324 ----- -3.911 8.861 0.672 RESID 7 (V): 7.394 -0.032 ----- -0.099 -2.983 0.448 RESID 8 (Y): -0.091 0.404 ----- 0.735 -1.087 0.395 RESID 9 (Y): -1.913 0.437 ----- 0.106 1.706 1.752 RESID 10 (D): -0.992 0.228 ----- -0.087 -3.899 0.557 RESID 11 (G): 5.865 ----- ----- -2.332 ----- 0.513 RESID 12 (H): -8.024 -0.012 ----- 1.551 -0.868 0.114 RESID 13 (L): -1.413 0.491 ----- -2.162 -1.017 -0.316 RESID 14 (P): ----- -0.609 ----- 1.391 0.070 ----- RESID 15 (A): -6.563 -0.087 ----- 0.630 0.182 0.023 RESID 16 (T): -9.467 0.195 ----- -1.058 0.588 -0.472 RESID 17 (R): -1.058 0.522 ----- -1.518 -0.894 0.233 RESID 18 (V): -0.314 0.029 ----- 0.399 0.952 -0.095 RESID 19 (L): 2.762 -0.477 ----- 2.028 -0.826 0.169 RESID 20 (L): -1.933 0.287 ----- -0.559 -0.105 1.038 RESID 21 (M): 2.669 -0.155 ----- 1.040 0.480 -0.467 RESID 22 (Y): 3.048 0.136 ----- -0.325 -0.015 -0.071 RESID 23 (V): -0.874 -0.054 ----- 0.233 1.797 0.484 RESID 24 (R): 3.889 -0.684 ----- 1.535 -1.008 0.036 RESID 25 (I): 3.635 -0.500 ----- 5.086 2.783 -0.340 RESID 26 (G): 4.291 ----- ----- -1.349 ----- 1.265 RESID 27 (T): -3.774 0.319 ----- -0.240 2.297 0.199 RESID 28 (T): -6.473 0.798 ----- -2.225 2.387 -0.492 RESID 29 (A): -6.826 -0.001 ----- 0.802 3.066 0.298 RESID 30 (T): 2.754 -0.116 ----- 1.448 -1.767 0.269 RESID 31 (I): 2.119 -0.036 ----- -1.174 -0.289 0.374 RESID 32 (T): -2.193 -0.160 ----- 0.234 0.764 -0.169 RESID 33 (A): -0.552 -0.197 ----- 0.207 1.159 -0.147 RESID 34 (R): -3.334 -0.186 ----- 0.674 -1.230 -0.069 RESID 35 (G): 1.591 ----- ----- -0.450 ----- -0.170 RESID 36 (H): 0.767 -0.045 ----- -0.480 -0.313 0.180 RESID 37 (E): -1.846 -0.091 ----- 0.277 0.872 -0.333 RESID 38 (F): -2.464 -0.052 ----- -0.374 0.456 -0.040 RESID 39 (E): -1.338 0.579 ----- 0.000 -0.255 -0.435 RESID 40 (V): -1.010 0.563 ----- -0.619 0.036 1.262 RESID 41 (E): -3.020 0.070 ----- -0.850 0.550 -0.560 RESID 42 (A): 3.865 0.085 ----- -1.095 -1.626 -0.361 RESID 43 (K): 2.963 -0.475 ----- 3.315 0.847 0.305 RESID 44 (D): -4.096 -0.282 ----- -0.542 0.370 -0.297 RESID 45 (Q): -4.248 0.118 ----- -0.609 -0.987 -0.007 RESID 46 (N): -0.986 -0.189 ----- 2.116 0.517 0.743 RESID 47 (C): -9.811 -0.210 ----- -3.320 7.066 0.486 RESID 48 (K): -7.340 -0.429 ----- 1.933 -2.413 -0.404 RESID 49 (V): 6.698 -0.428 ----- 1.425 -1.070 0.447 RESID 50 (I): 5.747 -0.381 ----- -0.131 0.099 0.945 RESID 51 (L): 0.924 -0.159 ----- -0.151 -3.636 0.459 RESID 52 (T): -0.356 -0.231 ----- 0.665 -0.599 0.109 RESID 53 (N): -2.114 -0.240 ----- 0.776 0.256 0.207 RESID 54 (G): -2.023 ----- ----- -0.058 ----- -0.540 RESID 55 (K): -0.553 -0.340 ----- 0.805 -1.747 -0.131 RESID 56 (Q): -3.072 -0.045 ----- -0.062 -0.014 -0.079 RESID 57 (A): 4.764 -0.047 ----- -1.207 0.267 0.217 RESID 58 (P): ----- -0.173 ----- 0.195 -0.687 ----- RESID 59 (D): 3.840 -0.352 ----- 1.009 -0.421 0.081 RESID 60 (W): -2.985 -0.372 ----- -0.499 0.760 -0.502 RESID 61 (L): 1.881 0.483 ----- 1.777 -1.513 -0.416 RESID 62 (A): 6.329 0.193 ----- -0.662 1.270 1.360 RESID 63 (A): -2.530 0.814 ----- -1.105 1.447 -0.040 RESID 64 (E): -7.137 -0.004 ----- -0.453 1.135 0.440 RESID 65 (P): ----- 1.010 ----- -0.052 -0.315 ----- DATA CS_STAT_INFO N RMS: 4.095 ppm Count: 60 Average Difference: 0.715 +/- 4.066 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 68 Average Difference: -0.022 +/- 0.375 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: 1.413 ppm Count: 64 Average Difference: -0.077 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 2.018 ppm Count: 60 Average Difference: -0.221 +/- 2.023 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 60 Average Difference: -0.176 +/- 0.520 ppm