For BMRB entry 18995: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 175.288 1.809 RESID 20 (R): CA 60.100 60.100 55.770 4.330 RESID 20 (R): CB 31.000 31.000 30.996 0.004 RESID 21 (E): N 116.519 116.519 119.599 -3.080 RESID 21 (E): C 175.055 175.055 175.072 -0.017 RESID 21 (E): CA 55.600 55.600 54.653 0.947 RESID 21 (E): CB 35.700 35.700 34.786 0.914 RESID 21 (E): H 9.468 9.468 9.135 0.333 RESID 22 (G): N 122.197 122.197 107.852 14.345 RESID 22 (G): C 180.081 180.081 173.551 6.530 RESID 22 (G): H 10.096 10.096 9.277 0.819 RESID 23 (D): N 113.764 113.764 125.846 -12.082 RESID 23 (D): C 178.957 178.957 175.222 3.735 RESID 23 (D): CA 55.500 55.500 53.439 2.061 RESID 23 (D): H 8.115 8.115 9.297 -1.182 RESID 24 (K): N 131.954 131.954 127.695 4.259 RESID 24 (K): C 176.539 176.539 175.393 1.146 RESID 24 (K): CA 58.200 58.200 54.975 3.225 RESID 24 (K): CB 31.700 31.700 33.287 -1.587 RESID 24 (K): H 9.484 9.484 8.984 0.500 RESID 25 (H): N 119.313 119.313 128.538 -9.225 RESID 25 (H): C 172.815 172.815 174.936 -2.121 RESID 25 (H): CA 55.500 55.500 55.435 0.065 RESID 25 (H): CB 30.800 30.800 31.992 -1.192 RESID 25 (H): H 9.589 9.589 8.836 0.753 RESID 26 (K): N 115.394 115.394 126.261 -10.867 RESID 26 (K): C 174.608 174.608 175.522 -0.914 RESID 26 (K): CA 55.400 55.400 56.949 -1.548 RESID 26 (K): CB 39.100 39.100 32.143 6.957 RESID 26 (K): H 7.095 7.095 8.121 -1.026 RESID 27 (L): N 126.263 126.263 120.195 6.068 RESID 27 (L): C 175.637 175.637 176.379 -0.742 RESID 27 (L): CA 52.800 52.800 54.143 -1.343 RESID 27 (L): CB 43.700 43.700 42.544 1.156 RESID 27 (L): H 9.595 9.595 7.105 2.490 RESID 28 (K): N 124.436 124.436 124.525 -0.089 RESID 28 (K): C 177.395 177.395 176.274 1.121 RESID 28 (K): CA 55.200 55.200 56.563 -1.363 RESID 28 (K): H 9.711 9.711 8.755 0.956 RESID 29 (K): N 121.980 121.980 119.403 2.577 RESID 29 (K): C 177.400 177.400 174.770 2.630 RESID 29 (K): CA 62.700 62.700 55.863 6.837 RESID 29 (K): H 9.084 9.084 7.571 1.513 RESID 30 (S): N 111.519 111.519 113.193 -1.674 RESID 30 (S): C 176.950 176.950 173.232 3.718 RESID 30 (S): CA 61.100 61.100 56.794 4.306 RESID 30 (S): CB 61.300 61.300 65.585 -4.285 RESID 30 (S): H 8.267 8.267 7.148 1.119 RESID 31 (E): N 123.792 123.792 120.347 3.445 RESID 31 (E): C 179.463 179.463 176.895 2.568 RESID 31 (E): CA 60.100 60.100 55.605 4.495 RESID 31 (E): CB 29.200 29.200 31.370 -2.170 RESID 31 (E): H 6.603 6.603 9.618 -3.015 RESID 32 (L): N 121.954 121.954 124.893 -2.939 RESID 32 (L): C 176.995 176.995 175.632 1.363 RESID 32 (L): CA 57.900 57.900 55.380 2.520 RESID 32 (L): CB 42.300 42.300 42.156 0.144 RESID 32 (L): H 8.936 8.936 9.007 -0.071 RESID 33 (K): N 118.576 118.576 128.478 -9.902 RESID 33 (K): C 176.714 176.714 175.141 1.573 RESID 33 (K): CA 60.500 60.500 54.824 5.676 RESID 33 (K): CB 32.900 32.900 34.947 -2.047 RESID 33 (K): H 8.390 8.390 9.248 -0.858 RESID 34 (E): N 116.152 116.152 127.889 -11.737 RESID 34 (E): C 177.689 177.689 175.390 2.299 RESID 34 (E): CA 59.400 59.400 56.023 3.377 RESID 34 (E): CB 29.400 29.400 30.993 -1.593 RESID 34 (E): H 7.326 7.326 8.072 -0.746 RESID 35 (L): N 123.632 123.632 127.562 -3.930 RESID 35 (L): C 178.845 178.845 176.276 2.569 RESID 35 (L): CA 59.800 59.800 52.275 7.525 RESID 35 (L): CB 42.000 42.000 43.622 -1.622 RESID 35 (L): H 7.978 7.978 8.932 -0.954 RESID 36 (I): C 178.328 178.328 176.087 2.241 RESID 36 (I): CA 66.300 66.300 63.241 3.059 RESID 36 (I): CB 38.700 38.700 38.270 0.430 RESID 37 (N): N 118.242 118.242 112.897 5.345 RESID 37 (N): C 177.052 177.052 176.796 0.256 RESID 37 (N): CA 54.800 54.800 53.356 1.444 RESID 37 (N): CB 37.500 37.500 37.889 -0.389 RESID 37 (N): H 8.336 8.336 8.496 -0.160 RESID 38 (N): N 114.845 114.845 118.871 -4.026 RESID 38 (N): C 176.578 176.578 174.630 1.948 RESID 38 (N): CA 55.200 55.200 52.743 2.457 RESID 38 (N): H 8.213 8.213 8.085 0.128 RESID 39 (E): N 113.797 113.797 120.780 -6.983 RESID 39 (E): C 177.689 177.689 174.456 3.233 RESID 39 (E): CA 55.200 55.200 56.540 -1.340 RESID 39 (E): CB 31.300 31.300 31.236 0.064 RESID 39 (E): H 8.522 8.522 8.497 0.025 RESID 40 (L): N 119.982 119.982 121.478 -1.496 RESID 40 (L): C 177.212 177.212 175.620 1.592 RESID 40 (L): CA 54.100 54.100 53.365 0.735 RESID 40 (L): CB 42.700 42.700 44.355 -1.655 RESID 40 (L): H 7.552 7.552 8.537 -0.985 RESID 41 (S): N 114.635 114.635 120.474 -5.839 RESID 41 (S): C 175.688 175.688 172.653 3.035 RESID 41 (S): CA 60.800 60.800 56.956 3.844 RESID 41 (S): CB 64.100 64.100 67.248 -3.148 RESID 41 (S): H 7.592 7.592 9.103 -1.511 RESID 42 (H): N 122.397 122.397 115.879 6.518 RESID 42 (H): C 175.523 175.523 172.715 2.808 RESID 42 (H): CA 58.700 58.700 55.249 3.451 RESID 42 (H): H 10.406 10.406 8.423 1.983 RESID 43 (F): N 117.618 117.618 122.671 -5.053 RESID 43 (F): C 177.431 177.431 175.838 1.593 RESID 43 (F): CA 58.800 58.800 55.605 3.195 RESID 43 (F): H 7.785 7.785 8.392 -0.607 RESID 44 (L): N 120.185 120.185 126.664 -6.479 RESID 44 (L): C 175.829 175.829 176.555 -0.726 RESID 44 (L): CA 53.800 53.800 56.537 -2.737 RESID 44 (L): CB 45.000 45.000 42.612 2.388 RESID 44 (L): H 8.533 8.533 8.822 -0.289 RESID 45 (E): N 121.499 121.499 121.034 0.465 RESID 45 (E): C 175.060 175.060 177.422 -2.362 RESID 45 (E): CA 56.600 56.600 57.059 -0.460 RESID 45 (E): CB 30.600 30.600 28.525 2.075 RESID 45 (E): H 8.130 8.130 8.610 -0.480 RESID 46 (E): N 122.480 122.480 124.959 -2.479 RESID 46 (E): C 176.861 176.861 176.118 0.743 RESID 46 (E): CA 56.800 56.800 57.655 -0.855 RESID 46 (E): CB 30.700 30.700 29.029 1.671 RESID 46 (E): H 8.123 8.123 8.388 -0.265 RESID 47 (I): N 127.680 127.680 119.033 8.647 RESID 47 (I): C 175.931 175.931 175.940 -0.009 RESID 47 (I): CA 62.100 62.100 61.370 0.730 RESID 47 (I): CB 38.600 38.600 37.858 0.742 RESID 47 (I): H 9.897 9.897 7.696 2.201 RESID 48 (K): N 126.846 126.846 123.548 3.298 RESID 48 (K): C 175.896 175.896 175.561 0.335 RESID 48 (K): CA 56.600 56.600 53.855 2.745 RESID 48 (K): CB 34.700 34.700 33.670 1.030 RESID 48 (K): H 9.077 9.077 7.481 1.596 RESID 49 (E): C 179.470 179.470 174.754 4.716 RESID 49 (E): CA 55.600 55.600 56.469 -0.869 RESID 49 (E): CB 31.800 31.800 28.158 3.642 RESID 50 (Q): N 125.850 125.850 117.686 8.164 RESID 50 (Q): C 176.883 176.883 175.573 1.310 RESID 50 (Q): CA 58.500 58.500 55.979 2.521 RESID 50 (Q): CB 28.400 28.400 30.719 -2.319 RESID 50 (Q): H 9.041 9.041 8.067 0.974 RESID 51 (E): N 117.404 117.404 113.726 3.678 RESID 51 (E): C 178.262 178.262 175.435 2.827 RESID 51 (E): CA 59.700 59.700 55.848 3.852 RESID 51 (E): CB 29.300 29.300 30.103 -0.803 RESID 51 (E): H 9.352 9.352 7.311 2.041 RESID 52 (V): N 118.888 118.888 122.806 -3.918 RESID 52 (V): C 177.677 177.677 174.538 3.139 RESID 52 (V): CA 66.100 66.100 61.576 4.524 RESID 52 (V): CB 31.700 31.700 30.468 1.232 RESID 52 (V): H 7.247 7.247 7.809 -0.562 RESID 53 (V): N 119.906 119.906 123.598 -3.692 RESID 53 (V): C 176.742 176.742 174.606 2.136 RESID 53 (V): CA 66.200 66.200 60.768 5.432 RESID 53 (V): CB 31.600 31.600 34.915 -3.315 RESID 53 (V): H 7.264 7.264 9.059 -1.795 RESID 54 (D): N 121.483 121.483 121.221 0.262 RESID 54 (D): C 178.291 178.291 174.346 3.945 RESID 54 (D): CA 58.200 58.200 52.255 5.945 RESID 54 (D): CB 40.000 40.000 44.480 -4.480 RESID 54 (D): H 8.524 8.524 9.124 -0.600 RESID 55 (K): N 120.875 120.875 127.920 -7.045 RESID 55 (K): C 179.054 179.054 176.234 2.820 RESID 55 (K): CA 58.900 58.900 55.765 3.135 RESID 55 (K): CB 32.200 32.200 32.140 0.060 RESID 55 (K): H 7.580 7.580 8.877 -1.297 RESID 56 (V): N 121.960 121.960 123.670 -1.710 RESID 56 (V): C 178.221 178.221 175.331 2.890 RESID 56 (V): CA 67.000 67.000 61.496 5.504 RESID 56 (V): CB 31.700 31.700 32.972 -1.272 RESID 56 (V): H 8.279 8.279 8.423 -0.144 RESID 57 (M): N 118.815 118.815 126.773 -7.958 RESID 57 (M): C 176.888 176.888 175.449 1.439 RESID 57 (M): CA 57.900 57.900 54.678 3.222 RESID 57 (M): CB 32.900 32.900 33.132 -0.232 RESID 57 (M): H 8.467 8.467 8.956 -0.489 RESID 58 (E): N 117.894 117.894 125.326 -7.432 RESID 58 (E): C 178.510 178.510 176.413 2.097 RESID 58 (E): CA 59.400 59.400 57.077 2.323 RESID 58 (E): CB 29.800 29.800 31.034 -1.234 RESID 58 (E): H 8.073 8.073 8.864 -0.791 RESID 59 (T): N 113.244 113.244 112.823 0.421 RESID 59 (T): C 174.778 174.778 172.704 2.074 RESID 59 (T): CA 65.600 65.600 60.038 5.561 RESID 59 (T): CB 69.600 69.600 71.210 -1.610 RESID 59 (T): H 7.739 7.739 7.437 0.302 RESID 60 (L): N 119.636 119.636 123.288 -3.652 RESID 60 (L): C 177.561 177.561 177.295 0.266 RESID 60 (L): CA 55.600 55.600 56.530 -0.930 RESID 60 (L): CB 43.300 43.300 41.104 2.196 RESID 60 (L): H 7.643 7.643 8.685 -1.042 RESID 61 (D): N 117.424 117.424 124.947 -7.523 RESID 61 (D): C 175.915 175.915 174.649 1.266 RESID 61 (D): CA 54.600 54.600 53.855 0.745 RESID 61 (D): H 7.984 7.984 8.603 -0.619 RESID 62 (N): N 127.650 127.650 122.802 4.848 RESID 62 (N): C 175.905 175.905 174.540 1.365 RESID 62 (N): CA 54.900 54.900 53.043 1.857 RESID 62 (N): CB 40.400 40.400 39.112 1.288 RESID 62 (N): H 9.032 9.032 8.048 0.984 RESID 63 (D): N 116.676 116.676 123.650 -6.974 RESID 63 (D): C 177.604 177.604 175.214 2.390 RESID 63 (D): CA 53.400 53.400 50.930 2.470 RESID 63 (D): CB 40.200 40.200 44.592 -4.392 RESID 63 (D): H 8.302 8.302 9.583 -1.281 RESID 64 (G): N 109.334 109.334 112.927 -3.593 RESID 64 (G): C 174.834 174.834 174.747 0.087 RESID 64 (G): CA 47.700 47.700 43.232 4.468 RESID 64 (G): H 7.681 7.681 9.122 -1.441 RESID 65 (D): N 120.960 120.960 128.180 -7.220 RESID 65 (D): C 177.010 177.010 174.991 2.019 RESID 65 (D): CA 53.800 53.800 54.379 -0.579 RESID 65 (D): CB 40.300 40.300 40.390 -0.090 RESID 65 (D): H 8.386 8.386 9.392 -1.006 RESID 66 (G): N 113.875 113.875 117.665 -3.790 RESID 66 (G): C 172.343 172.343 174.166 -1.823 RESID 66 (G): CA 45.900 45.900 42.830 3.070 RESID 66 (G): H 10.212 10.212 9.011 1.201 RESID 67 (E): N 118.701 118.701 125.546 -6.845 RESID 67 (E): C 174.711 174.711 176.234 -1.523 RESID 67 (E): CA 55.200 55.200 55.686 -0.486 RESID 67 (E): H 7.949 7.949 9.042 -1.093 RESID 68 (C): N 124.753 124.753 127.140 -2.387 RESID 68 (C): C 174.411 174.411 176.711 -2.300 RESID 68 (C): CA 57.000 57.000 62.872 -5.872 RESID 68 (C): CB 28.100 28.100 27.881 0.219 RESID 68 (C): H 9.486 9.486 8.884 0.602 RESID 69 (D): N 132.376 132.376 119.515 12.861 RESID 69 (D): C 175.307 175.307 175.280 0.027 RESID 69 (D): CA 53.300 53.300 54.335 -1.035 RESID 69 (D): CB 40.600 40.600 39.361 1.239 RESID 69 (D): H 9.911 9.911 8.610 1.301 RESID 70 (F): N 119.131 119.131 120.212 -1.081 RESID 70 (F): C 176.482 176.482 175.363 1.119 RESID 70 (F): CA 62.900 62.900 58.361 4.539 RESID 70 (F): CB 39.100 39.100 40.377 -1.277 RESID 70 (F): H 9.075 9.075 8.287 0.788 RESID 71 (Q): N 119.323 119.323 118.102 1.221 RESID 71 (Q): C 179.517 179.517 174.055 5.462 RESID 71 (Q): CA 60.100 60.100 57.049 3.051 RESID 71 (Q): CB 28.200 28.200 27.699 0.501 RESID 71 (Q): H 8.047 8.047 8.369 -0.322 RESID 72 (E): N 123.228 123.228 116.210 7.018 RESID 72 (E): C 179.337 179.337 175.367 3.970 RESID 72 (E): CA 58.900 58.900 55.037 3.863 RESID 72 (E): CB 30.300 30.300 32.634 -2.334 RESID 72 (E): H 9.061 9.061 7.301 1.760 RESID 73 (F): N 123.155 123.155 119.633 3.522 RESID 73 (F): C 176.497 176.497 175.520 0.977 RESID 73 (F): CA 60.800 60.800 57.480 3.320 RESID 73 (F): CB 39.700 39.700 40.844 -1.144 RESID 73 (F): H 8.863 8.863 9.419 -0.556 RESID 74 (M): N 119.622 119.622 122.522 -2.900 RESID 74 (M): C 178.476 178.476 174.697 3.779 RESID 74 (M): CA 56.200 56.200 55.706 0.494 RESID 74 (M): CB 30.400 30.400 33.603 -3.203 RESID 74 (M): H 8.217 8.217 9.073 -0.856 RESID 75 (A): N 123.073 123.073 128.843 -5.770 RESID 75 (A): C 180.129 180.129 175.153 4.976 RESID 75 (A): CA 55.200 55.200 50.271 4.929 RESID 75 (A): H 7.490 7.490 9.342 -1.852 RESID 76 (F): N 122.171 122.171 123.251 -1.080 RESID 76 (F): C 176.365 176.365 174.929 1.436 RESID 76 (F): CA 59.800 59.800 57.502 2.298 RESID 76 (F): CB 38.600 38.600 42.521 -3.921 RESID 76 (F): H 7.676 7.676 8.182 -0.506 RESID 77 (V): N 119.765 119.765 123.715 -3.950 RESID 77 (V): C 179.175 179.175 177.736 1.439 RESID 77 (V): CA 66.800 66.800 59.933 6.867 RESID 77 (V): CB 31.200 31.200 32.480 -1.280 RESID 77 (V): H 8.498 8.498 8.572 -0.074 RESID 78 (A): N 123.880 123.880 122.441 1.439 RESID 78 (A): C 178.630 178.630 177.305 1.325 RESID 78 (A): CA 56.100 56.100 54.980 1.120 RESID 78 (A): CB 18.300 18.300 18.550 -0.250 RESID 78 (A): H 8.193 8.193 8.797 -0.604 RESID 79 (M): N 120.537 120.537 113.793 6.744 RESID 79 (M): C 178.430 178.430 176.805 1.625 RESID 79 (M): CA 59.500 59.500 54.820 4.680 RESID 79 (M): CB 32.800 32.800 31.963 0.837 RESID 79 (M): H 7.883 7.883 7.747 0.136 RESID 80 (V): N 120.374 120.374 118.566 1.808 RESID 80 (V): CA 66.200 66.200 61.620 4.580 RESID 80 (V): H 8.299 8.299 7.590 0.709 RESID 82 (T): C 175.144 175.144 172.309 2.835 RESID 82 (T): CA 65.800 65.800 61.068 4.732 RESID 83 (A): N 123.244 123.244 122.960 0.284 RESID 83 (A): C 178.574 178.574 175.262 3.312 RESID 83 (A): CA 53.900 53.900 49.684 4.216 RESID 83 (A): CB 19.000 19.000 21.962 -2.962 RESID 83 (A): H 7.587 7.587 8.522 -0.935 RESID 84 (C): N 116.910 116.910 117.487 -0.577 RESID 84 (C): CA 59.800 59.800 57.014 2.786 RESID 84 (C): CB 27.900 27.900 29.170 -1.270 RESID 84 (C): H 7.788 7.788 8.499 -0.711 RESID 86 (E): CA 58.600 58.600 57.631 0.969 RESID 86 (E): CB 29.400 29.400 30.286 -0.886 RESID 87 (F): N 118.550 118.550 119.559 -1.009 RESID 87 (F): C 175.597 175.597 174.332 1.265 RESID 87 (F): CA 59.100 59.100 57.211 1.889 RESID 87 (F): CB 39.400 39.400 40.951 -1.551 RESID 87 (F): H 7.838 7.838 7.619 0.219 RESID 88 (F): N 118.438 118.438 125.648 -7.210 RESID 88 (F): C 175.241 175.241 175.715 -0.474 RESID 88 (F): CA 58.200 58.200 58.328 -0.128 RESID 88 (F): CB 39.700 39.700 36.994 2.706 RESID 88 (F): H 7.718 7.718 8.556 -0.838 RESID 89 (E): N 121.366 121.366 126.412 -5.046 RESID 89 (E): C 175.437 175.437 176.985 -1.548 RESID 89 (E): CA 56.600 56.600 54.051 2.549 RESID 89 (E): CB 30.300 30.300 31.574 -1.274 RESID 89 (E): H 7.959 7.959 7.893 0.066 RESID 90 (H): N 120.349 120.349 117.217 3.132 RESID 90 (H): C 173.652 173.652 176.124 -2.472 RESID 90 (H): CA 55.800 55.800 58.200 -2.400 RESID 90 (H): CB 30.100 30.100 28.892 1.208 RESID 90 (H): H 8.116 8.116 8.712 -0.596 RESID 91 (E): N 127.965 127.965 118.575 9.390 RESID 91 (E): H 8.235 8.235 7.637 0.598 N HA C CA CB H RESID 21 (E): -3.080 ----- -0.017 0.947 0.914 0.333 RESID 22 (G): 14.345 ----- 6.530 ----- ----- 0.819 RESID 23 (D): -12.082 ----- 3.735 2.061 ----- -1.182 RESID 24 (K): 4.259 ----- 1.146 3.225 -1.587 0.500 RESID 25 (H): -9.225 ----- -2.121 0.065 -1.192 0.753 RESID 26 (K): -10.867 ----- -0.914 -1.548 6.957 -1.026 RESID 27 (L): 6.068 ----- -0.742 -1.343 1.156 2.490 RESID 28 (K): -0.089 ----- 1.121 -1.363 ----- 0.956 RESID 29 (K): 2.577 ----- 2.630 6.837 ----- 1.513 RESID 30 (S): -1.674 ----- 3.718 4.306 -4.285 1.119 RESID 31 (E): 3.445 ----- 2.568 4.495 -2.170 -3.015 RESID 32 (L): -2.939 ----- 1.363 2.520 0.144 -0.071 RESID 33 (K): -9.902 ----- 1.573 5.676 -2.047 -0.858 RESID 34 (E): -11.737 ----- 2.299 3.377 -1.593 -0.746 RESID 35 (L): -3.930 ----- 2.569 7.525 -1.622 -0.954 RESID 36 (I): ----- ----- 2.241 3.059 0.430 ----- RESID 37 (N): 5.345 ----- 0.256 1.444 -0.389 -0.160 RESID 38 (N): -4.026 ----- 1.948 2.457 ----- 0.128 RESID 39 (E): -6.983 ----- 3.233 -1.340 0.064 0.025 RESID 40 (L): -1.496 ----- 1.592 0.735 -1.655 -0.985 RESID 41 (S): -5.839 ----- 3.035 3.844 -3.148 -1.511 RESID 42 (H): 6.518 ----- 2.808 3.451 ----- 1.983 RESID 43 (F): -5.053 ----- 1.593 3.195 ----- -0.607 RESID 44 (L): -6.479 ----- -0.726 -2.737 2.388 -0.289 RESID 45 (E): 0.465 ----- -2.362 -0.460 2.075 -0.480 RESID 46 (E): -2.479 ----- 0.743 -0.855 1.671 -0.265 RESID 47 (I): 8.647 ----- -0.009 0.730 0.742 2.201 RESID 48 (K): 3.298 ----- 0.335 2.745 1.030 1.596 RESID 49 (E): ----- ----- 4.716 -0.869 3.642 ----- RESID 50 (Q): 8.164 ----- 1.310 2.521 -2.319 0.974 RESID 51 (E): 3.678 ----- 2.827 3.852 -0.803 2.041 RESID 52 (V): -3.918 ----- 3.139 4.524 1.232 -0.562 RESID 53 (V): -3.692 ----- 2.136 5.432 -3.315 -1.795 RESID 54 (D): 0.262 ----- 3.945 5.945 -4.480 -0.600 RESID 55 (K): -7.045 ----- 2.820 3.135 0.060 -1.297 RESID 56 (V): -1.710 ----- 2.890 5.504 -1.272 -0.144 RESID 57 (M): -7.958 ----- 1.439 3.222 -0.232 -0.489 RESID 58 (E): -7.432 ----- 2.097 2.323 -1.234 -0.791 RESID 59 (T): 0.421 ----- 2.074 5.561 -1.610 0.302 RESID 60 (L): -3.652 ----- 0.266 -0.930 2.196 -1.042 RESID 61 (D): -7.523 ----- 1.266 0.745 ----- -0.619 RESID 62 (N): 4.848 ----- 1.365 1.857 1.288 0.984 RESID 63 (D): -6.974 ----- 2.390 2.470 -4.392 -1.281 RESID 64 (G): -3.593 ----- 0.087 4.468 ----- -1.441 RESID 65 (D): -7.220 ----- 2.019 -0.579 -0.090 -1.006 RESID 66 (G): -3.790 ----- -1.823 3.070 ----- 1.201 RESID 67 (E): -6.845 ----- -1.523 -0.486 ----- -1.093 RESID 68 (C): -2.387 ----- -2.300 -5.872 0.219 0.602 RESID 69 (D): 12.861 ----- 0.027 -1.035 1.239 1.301 RESID 70 (F): -1.081 ----- 1.119 4.539 -1.277 0.788 RESID 71 (Q): 1.221 ----- 5.462 3.051 0.501 -0.322 RESID 72 (E): 7.018 ----- 3.970 3.863 -2.334 1.760 RESID 73 (F): 3.522 ----- 0.977 3.320 -1.144 -0.556 RESID 74 (M): -2.900 ----- 3.779 0.494 -3.203 -0.856 RESID 75 (A): -5.770 ----- 4.976 4.929 ----- -1.852 RESID 76 (F): -1.080 ----- 1.436 2.298 -3.921 -0.506 RESID 77 (V): -3.950 ----- 1.439 6.867 -1.280 -0.074 RESID 78 (A): 1.439 ----- 1.325 1.120 -0.250 -0.604 RESID 79 (M): 6.744 ----- 1.625 4.680 0.837 0.136 RESID 80 (V): 1.808 ----- ----- 4.580 ----- 0.709 RESID 82 (T): ----- ----- 2.835 4.732 ----- ----- RESID 83 (A): 0.284 ----- 3.312 4.216 -2.962 -0.935 RESID 84 (C): -0.577 ----- ----- 2.786 -1.270 -0.711 RESID 86 (E): ----- ----- ----- 0.969 -0.886 ----- RESID 87 (F): -1.009 ----- 1.265 1.889 -1.551 0.219 RESID 88 (F): -7.210 ----- -0.474 -0.128 2.706 -0.838 RESID 89 (E): -5.046 ----- -1.548 2.549 -1.274 0.066 RESID 90 (H): 3.132 ----- -2.472 -2.400 1.208 -0.596 RESID 91 (E): 9.390 ----- ----- ----- ----- 0.598 DATA CS_STAT_INFO N RMS: 5.952 ppm Count: 65 Average Difference: 1.238 +/- 5.867 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.456 ppm Count: 66 Average Difference: -1.548 +/- 1.922 ppm DATA CS_STAT_INFO CA RMS: 3.468 ppm Count: 68 Average Difference: -2.303 +/- 2.613 ppm DATA CS_STAT_INFO CB RMS: 2.174 ppm Count: 55 Average Difference: 0.511 +/- 2.133 ppm DATA CS_STAT_INFO HN RMS: 1.090 ppm Count: 65 Average Difference: 0.093 +/- 1.094 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 174.964 2.133 RESID 20 (R): CA 60.100 60.100 55.652 4.448 RESID 20 (R): CB 31.000 31.000 30.870 0.130 RESID 21 (E): N 116.519 116.519 121.136 -4.617 RESID 21 (E): C 175.055 175.055 175.534 -0.479 RESID 21 (E): CA 55.600 55.600 54.895 0.705 RESID 21 (E): CB 35.700 35.700 34.466 1.234 RESID 21 (E): H 9.468 9.468 9.229 0.239 RESID 22 (G): N 122.197 122.197 110.050 12.147 RESID 22 (G): C 180.081 180.081 173.875 6.206 RESID 22 (G): H 10.096 10.096 9.207 0.889 RESID 23 (D): N 113.764 113.764 125.835 -12.071 RESID 23 (D): C 178.957 178.957 175.292 3.665 RESID 23 (D): CA 55.500 55.500 53.202 2.298 RESID 23 (D): H 8.115 8.115 9.294 -1.179 RESID 24 (K): N 131.954 131.954 127.683 4.271 RESID 24 (K): C 176.539 176.539 175.658 0.881 RESID 24 (K): CA 58.200 58.200 55.453 2.747 RESID 24 (K): CB 31.700 31.700 33.017 -1.317 RESID 24 (K): H 9.484 9.484 8.983 0.501 RESID 25 (H): N 119.313 119.313 128.983 -9.670 RESID 25 (H): C 172.815 172.815 174.947 -2.132 RESID 25 (H): CA 55.500 55.500 55.497 0.003 RESID 25 (H): CB 30.800 30.800 31.820 -1.020 RESID 25 (H): H 9.589 9.589 8.965 0.624 RESID 26 (K): N 115.394 115.394 126.629 -11.235 RESID 26 (K): C 174.608 174.608 175.657 -1.049 RESID 26 (K): CA 55.400 55.400 57.641 -2.241 RESID 26 (K): CB 39.100 39.100 32.231 6.869 RESID 26 (K): H 7.095 7.095 8.352 -1.257 RESID 27 (L): N 126.263 126.263 119.756 6.507 RESID 27 (L): C 175.637 175.637 176.032 -0.395 RESID 27 (L): CA 52.800 52.800 54.083 -1.283 RESID 27 (L): CB 43.700 43.700 42.358 1.342 RESID 27 (L): H 9.595 9.595 7.102 2.493 RESID 28 (K): N 124.436 124.436 124.402 0.034 RESID 28 (K): C 177.395 177.395 176.190 1.205 RESID 28 (K): CA 55.200 55.200 56.377 -1.177 RESID 28 (K): H 9.711 9.711 8.537 1.174 RESID 29 (K): N 121.980 121.980 118.974 3.006 RESID 29 (K): C 177.400 177.400 174.956 2.444 RESID 29 (K): CA 62.700 62.700 55.957 6.743 RESID 29 (K): H 9.084 9.084 7.449 1.635 RESID 30 (S): N 111.519 111.519 113.317 -1.798 RESID 30 (S): C 176.950 176.950 173.292 3.658 RESID 30 (S): CA 61.100 61.100 57.029 4.071 RESID 30 (S): CB 61.300 61.300 65.262 -3.962 RESID 30 (S): H 8.267 8.267 7.175 1.092 RESID 31 (E): N 123.792 123.792 120.000 3.792 RESID 31 (E): C 179.463 179.463 176.890 2.573 RESID 31 (E): CA 60.100 60.100 55.240 4.859 RESID 31 (E): CB 29.200 29.200 31.110 -1.910 RESID 31 (E): H 6.603 6.603 9.474 -2.871 RESID 32 (L): N 121.954 121.954 124.671 -2.717 RESID 32 (L): C 176.995 176.995 175.783 1.212 RESID 32 (L): CA 57.900 57.900 55.370 2.530 RESID 32 (L): CB 42.300 42.300 42.153 0.147 RESID 32 (L): H 8.936 8.936 8.873 0.063 RESID 33 (K): N 118.576 118.576 128.729 -10.153 RESID 33 (K): C 176.714 176.714 175.129 1.585 RESID 33 (K): CA 60.500 60.500 54.851 5.649 RESID 33 (K): CB 32.900 32.900 34.135 -1.235 RESID 33 (K): H 8.390 8.390 9.287 -0.896 RESID 34 (E): N 116.152 116.152 128.355 -12.203 RESID 34 (E): C 177.689 177.689 175.429 2.260 RESID 34 (E): CA 59.400 59.400 55.991 3.409 RESID 34 (E): CB 29.400 29.400 30.708 -1.308 RESID 34 (E): H 7.326 7.326 8.132 -0.806 RESID 35 (L): N 123.632 123.632 127.580 -3.948 RESID 35 (L): C 178.845 178.845 176.477 2.368 RESID 35 (L): CA 59.800 59.800 52.510 7.290 RESID 35 (L): CB 42.000 42.000 43.322 -1.321 RESID 35 (L): H 7.978 7.978 9.051 -1.073 RESID 36 (I): C 178.328 178.328 175.808 2.520 RESID 36 (I): CA 66.300 66.300 62.974 3.326 RESID 36 (I): CB 38.700 38.700 38.296 0.404 RESID 37 (N): N 118.242 118.242 112.346 5.896 RESID 37 (N): C 177.052 177.052 176.655 0.397 RESID 37 (N): CA 54.800 54.800 52.930 1.870 RESID 37 (N): CB 37.500 37.500 38.088 -0.588 RESID 37 (N): H 8.336 8.336 8.381 -0.045 RESID 38 (N): N 114.845 114.845 119.347 -4.502 RESID 38 (N): C 176.578 176.578 174.630 1.948 RESID 38 (N): CA 55.200 55.200 52.834 2.366 RESID 38 (N): H 8.213 8.213 8.178 0.035 RESID 39 (E): N 113.797 113.797 121.032 -7.235 RESID 39 (E): C 177.689 177.689 174.431 3.258 RESID 39 (E): CA 55.200 55.200 56.891 -1.691 RESID 39 (E): CB 31.300 31.300 30.823 0.477 RESID 39 (E): H 8.522 8.522 7.851 0.671 RESID 40 (L): N 119.982 119.982 123.374 -3.392 RESID 40 (L): C 177.212 177.212 175.423 1.789 RESID 40 (L): CA 54.100 54.100 53.527 0.573 RESID 40 (L): CB 42.700 42.700 44.148 -1.448 RESID 40 (L): H 7.552 7.552 8.458 -0.906 RESID 41 (S): N 114.635 114.635 120.413 -5.778 RESID 41 (S): C 175.688 175.688 172.392 3.296 RESID 41 (S): CA 60.800 60.800 56.491 4.309 RESID 41 (S): CB 64.100 64.100 65.780 -1.680 RESID 41 (S): H 7.592 7.592 8.943 -1.351 RESID 42 (H): N 122.397 122.397 115.418 6.979 RESID 42 (H): C 175.523 175.523 172.855 2.668 RESID 42 (H): CA 58.700 58.700 55.064 3.636 RESID 42 (H): H 10.406 10.406 8.237 2.169 RESID 43 (F): N 117.618 117.618 120.639 -3.021 RESID 43 (F): C 177.431 177.431 175.128 2.303 RESID 43 (F): CA 58.800 58.800 55.988 2.812 RESID 43 (F): H 7.785 7.785 8.395 -0.610 RESID 44 (L): N 120.185 120.185 124.747 -4.562 RESID 44 (L): C 175.829 175.829 176.433 -0.604 RESID 44 (L): CA 53.800 53.800 55.535 -1.735 RESID 44 (L): CB 45.000 45.000 42.588 2.412 RESID 44 (L): H 8.533 8.533 8.627 -0.094 RESID 45 (E): N 121.499 121.499 118.901 2.598 RESID 45 (E): C 175.060 175.060 177.465 -2.405 RESID 45 (E): CA 56.600 56.600 56.728 -0.129 RESID 45 (E): CB 30.600 30.600 28.735 1.865 RESID 45 (E): H 8.130 8.130 8.164 -0.034 RESID 46 (E): N 122.480 122.480 125.474 -2.994 RESID 46 (E): C 176.861 176.861 176.166 0.695 RESID 46 (E): CA 56.800 56.800 57.799 -0.999 RESID 46 (E): CB 30.700 30.700 29.262 1.438 RESID 46 (E): H 8.123 8.123 8.749 -0.626 RESID 47 (I): N 127.680 127.680 119.086 8.594 RESID 47 (I): C 175.931 175.931 175.718 0.213 RESID 47 (I): CA 62.100 62.100 61.090 1.010 RESID 47 (I): CB 38.600 38.600 37.956 0.644 RESID 47 (I): H 9.897 9.897 7.755 2.142 RESID 48 (K): N 126.846 126.846 124.158 2.688 RESID 48 (K): C 175.896 175.896 176.063 -0.167 RESID 48 (K): CA 56.600 56.600 54.090 2.510 RESID 48 (K): CB 34.700 34.700 33.834 0.866 RESID 48 (K): H 9.077 9.077 7.455 1.622 RESID 49 (E): C 179.470 179.470 176.775 2.695 RESID 49 (E): CA 55.600 55.600 57.346 -1.746 RESID 49 (E): CB 31.800 31.800 29.606 2.194 RESID 50 (Q): N 125.850 125.850 119.866 5.984 RESID 50 (Q): C 176.883 176.883 177.119 -0.236 RESID 50 (Q): CA 58.500 58.500 57.434 1.066 RESID 50 (Q): CB 28.400 28.400 28.385 0.015 RESID 50 (Q): H 9.041 9.041 8.860 0.181 RESID 51 (E): N 117.404 117.404 112.489 4.915 RESID 51 (E): C 178.262 178.262 175.325 2.937 RESID 51 (E): CA 59.700 59.700 55.727 3.973 RESID 51 (E): CB 29.300 29.300 29.866 -0.566 RESID 51 (E): H 9.352 9.352 7.441 1.911 RESID 52 (V): N 118.888 118.888 122.141 -3.253 RESID 52 (V): C 177.677 177.677 174.575 3.102 RESID 52 (V): CA 66.100 66.100 61.748 4.353 RESID 52 (V): CB 31.700 31.700 31.202 0.498 RESID 52 (V): H 7.247 7.247 7.205 0.042 RESID 53 (V): N 119.906 119.906 123.472 -3.566 RESID 53 (V): C 176.742 176.742 174.663 2.079 RESID 53 (V): CA 66.200 66.200 60.615 5.585 RESID 53 (V): CB 31.600 31.600 34.755 -3.155 RESID 53 (V): H 7.264 7.264 8.508 -1.244 RESID 54 (D): N 121.483 121.483 120.959 0.524 RESID 54 (D): C 178.291 178.291 174.642 3.649 RESID 54 (D): CA 58.200 58.200 52.380 5.820 RESID 54 (D): CB 40.000 40.000 44.314 -4.314 RESID 54 (D): H 8.524 8.524 9.094 -0.570 RESID 55 (K): N 120.875 120.875 128.083 -7.208 RESID 55 (K): C 179.054 179.054 175.964 3.090 RESID 55 (K): CA 58.900 58.900 55.479 3.421 RESID 55 (K): CB 32.200 32.200 31.835 0.365 RESID 55 (K): H 7.580 7.580 9.091 -1.511 RESID 56 (V): N 121.960 121.960 123.370 -1.410 RESID 56 (V): C 178.221 178.221 175.183 3.038 RESID 56 (V): CA 67.000 67.000 61.376 5.624 RESID 56 (V): CB 31.700 31.700 33.165 -1.465 RESID 56 (V): H 8.279 8.279 8.491 -0.212 RESID 57 (M): N 118.815 118.815 126.828 -8.013 RESID 57 (M): C 176.888 176.888 175.538 1.350 RESID 57 (M): CA 57.900 57.900 54.609 3.291 RESID 57 (M): CB 32.900 32.900 32.939 -0.039 RESID 57 (M): H 8.467 8.467 8.992 -0.525 RESID 58 (E): N 117.894 117.894 125.990 -8.096 RESID 58 (E): C 178.510 178.510 176.589 1.921 RESID 58 (E): CA 59.400 59.400 57.484 1.916 RESID 58 (E): CB 29.800 29.800 30.741 -0.941 RESID 58 (E): H 8.073 8.073 8.789 -0.716 RESID 59 (T): N 113.244 113.244 112.511 0.733 RESID 59 (T): C 174.778 174.778 172.620 2.158 RESID 59 (T): CA 65.600 65.600 60.047 5.553 RESID 59 (T): CB 69.600 69.600 71.433 -1.833 RESID 59 (T): H 7.739 7.739 7.523 0.216 RESID 60 (L): N 119.636 119.636 123.792 -4.156 RESID 60 (L): C 177.561 177.561 177.432 0.129 RESID 60 (L): CA 55.600 55.600 57.107 -1.507 RESID 60 (L): CB 43.300 43.300 41.350 1.950 RESID 60 (L): H 7.643 7.643 8.768 -1.125 RESID 61 (D): N 117.424 117.424 125.155 -7.731 RESID 61 (D): C 175.915 175.915 174.819 1.096 RESID 61 (D): CA 54.600 54.600 53.889 0.711 RESID 61 (D): H 7.984 7.984 8.741 -0.757 RESID 62 (N): N 127.650 127.650 121.413 6.237 RESID 62 (N): C 175.905 175.905 174.309 1.596 RESID 62 (N): CA 54.900 54.900 52.973 1.927 RESID 62 (N): CB 40.400 40.400 40.152 0.248 RESID 62 (N): H 9.032 9.032 8.324 0.708 RESID 63 (D): N 116.676 116.676 123.254 -6.578 RESID 63 (D): C 177.604 177.604 174.883 2.721 RESID 63 (D): CA 53.400 53.400 50.782 2.618 RESID 63 (D): CB 40.200 40.200 45.014 -4.814 RESID 63 (D): H 8.302 8.302 9.701 -1.399 RESID 64 (G): N 109.334 109.334 110.911 -1.577 RESID 64 (G): C 174.834 174.834 174.768 0.066 RESID 64 (G): CA 47.700 47.700 43.409 4.291 RESID 64 (G): H 7.681 7.681 9.182 -1.501 RESID 65 (D): N 120.960 120.960 127.214 -6.254 RESID 65 (D): C 177.010 177.010 174.787 2.223 RESID 65 (D): CA 53.800 53.800 54.061 -0.261 RESID 65 (D): CB 40.300 40.300 40.915 -0.615 RESID 65 (D): H 8.386 8.386 9.062 -0.676 RESID 66 (G): N 113.875 113.875 117.203 -3.328 RESID 66 (G): C 172.343 172.343 174.012 -1.669 RESID 66 (G): CA 45.900 45.900 42.758 3.142 RESID 66 (G): H 10.212 10.212 8.789 1.423 RESID 67 (E): N 118.701 118.701 125.179 -6.478 RESID 67 (E): C 174.711 174.711 176.308 -1.597 RESID 67 (E): CA 55.200 55.200 55.914 -0.714 RESID 67 (E): H 7.949 7.949 8.964 -1.015 RESID 68 (C): N 124.753 124.753 126.066 -1.313 RESID 68 (C): C 174.411 174.411 175.826 -1.415 RESID 68 (C): CA 57.000 57.000 62.201 -5.201 RESID 68 (C): CB 28.100 28.100 27.841 0.259 RESID 68 (C): H 9.486 9.486 8.705 0.781 RESID 69 (D): N 132.376 132.376 116.786 15.590 RESID 69 (D): C 175.307 175.307 176.448 -1.141 RESID 69 (D): CA 53.300 53.300 54.945 -1.645 RESID 69 (D): CB 40.600 40.600 41.280 -0.680 RESID 69 (D): H 9.911 9.911 8.335 1.576 RESID 70 (F): N 119.131 119.131 120.236 -1.105 RESID 70 (F): C 176.482 176.482 175.546 0.936 RESID 70 (F): CA 62.900 62.900 58.049 4.851 RESID 70 (F): CB 39.100 39.100 40.476 -1.376 RESID 70 (F): H 9.075 9.075 7.219 1.856 RESID 71 (Q): N 119.323 119.323 117.200 2.123 RESID 71 (Q): C 179.517 179.517 174.123 5.394 RESID 71 (Q): CA 60.100 60.100 57.102 2.998 RESID 71 (Q): CB 28.200 28.200 27.705 0.495 RESID 71 (Q): H 8.047 8.047 8.406 -0.359 RESID 72 (E): N 123.228 123.228 115.656 7.572 RESID 72 (E): C 179.337 179.337 175.123 4.214 RESID 72 (E): CA 58.900 58.900 55.023 3.877 RESID 72 (E): CB 30.300 30.300 33.095 -2.795 RESID 72 (E): H 9.061 9.061 7.295 1.766 RESID 73 (F): N 123.155 123.155 118.698 4.457 RESID 73 (F): C 176.497 176.497 175.458 1.039 RESID 73 (F): CA 60.800 60.800 57.587 3.213 RESID 73 (F): CB 39.700 39.700 40.872 -1.172 RESID 73 (F): H 8.863 8.863 9.399 -0.536 RESID 74 (M): N 119.622 119.622 122.529 -2.907 RESID 74 (M): C 178.476 178.476 174.689 3.787 RESID 74 (M): CA 56.200 56.200 55.562 0.638 RESID 74 (M): CB 30.400 30.400 33.541 -3.141 RESID 74 (M): H 8.217 8.217 9.046 -0.829 RESID 75 (A): N 123.073 123.073 129.036 -5.963 RESID 75 (A): C 180.129 180.129 175.227 4.902 RESID 75 (A): CA 55.200 55.200 50.263 4.937 RESID 75 (A): H 7.490 7.490 9.380 -1.890 RESID 76 (F): N 122.171 122.171 123.020 -0.849 RESID 76 (F): C 176.365 176.365 175.039 1.326 RESID 76 (F): CA 59.800 59.800 57.540 2.260 RESID 76 (F): CB 38.600 38.600 42.562 -3.962 RESID 76 (F): H 7.676 7.676 8.254 -0.578 RESID 77 (V): N 119.765 119.765 124.020 -4.255 RESID 77 (V): C 179.175 179.175 177.544 1.631 RESID 77 (V): CA 66.800 66.800 60.308 6.492 RESID 77 (V): CB 31.200 31.200 32.358 -1.158 RESID 77 (V): H 8.498 8.498 8.688 -0.190 RESID 78 (A): N 123.880 123.880 123.211 0.669 RESID 78 (A): C 178.630 178.630 177.680 0.950 RESID 78 (A): CA 56.100 56.100 55.284 0.816 RESID 78 (A): CB 18.300 18.300 18.673 -0.373 RESID 78 (A): H 8.193 8.193 8.843 -0.650 RESID 79 (M): N 120.537 120.537 114.541 5.996 RESID 79 (M): C 178.430 178.430 176.795 1.635 RESID 79 (M): CA 59.500 59.500 54.903 4.597 RESID 79 (M): CB 32.800 32.800 32.465 0.335 RESID 79 (M): H 7.883 7.883 7.867 0.016 RESID 80 (V): N 120.374 120.374 119.549 0.825 RESID 80 (V): CA 66.200 66.200 61.565 4.635 RESID 80 (V): H 8.299 8.299 7.967 0.332 RESID 82 (T): C 175.144 175.144 172.745 2.399 RESID 82 (T): CA 65.800 65.800 61.309 4.490 RESID 83 (A): N 123.244 123.244 122.815 0.429 RESID 83 (A): C 178.574 178.574 175.208 3.366 RESID 83 (A): CA 53.900 53.900 50.057 3.842 RESID 83 (A): CB 19.000 19.000 21.750 -2.750 RESID 83 (A): H 7.587 7.587 8.741 -1.154 RESID 84 (C): N 116.910 116.910 117.636 -0.726 RESID 84 (C): CA 59.800 59.800 57.108 2.692 RESID 84 (C): CB 27.900 27.900 29.065 -1.165 RESID 84 (C): H 7.788 7.788 8.451 -0.663 RESID 86 (E): CA 58.600 58.600 57.861 0.739 RESID 86 (E): CB 29.400 29.400 30.166 -0.766 RESID 87 (F): N 118.550 118.550 119.757 -1.207 RESID 87 (F): C 175.597 175.597 174.779 0.818 RESID 87 (F): CA 59.100 59.100 57.281 1.819 RESID 87 (F): CB 39.400 39.400 40.135 -0.735 RESID 87 (F): H 7.838 7.838 7.629 0.209 RESID 88 (F): N 118.438 118.438 126.111 -7.673 RESID 88 (F): C 175.241 175.241 175.977 -0.736 RESID 88 (F): CA 58.200 58.200 57.990 0.210 RESID 88 (F): CB 39.700 39.700 37.254 2.446 RESID 88 (F): H 7.718 7.718 8.532 -0.814 RESID 89 (E): N 121.366 121.366 126.320 -4.954 RESID 89 (E): C 175.437 175.437 177.110 -1.673 RESID 89 (E): CA 56.600 56.600 54.191 2.409 RESID 89 (E): CB 30.300 30.300 31.571 -1.271 RESID 89 (E): H 7.959 7.959 7.951 0.008 RESID 90 (H): N 120.349 120.349 116.655 3.694 RESID 90 (H): C 173.652 173.652 176.024 -2.372 RESID 90 (H): CA 55.800 55.800 58.459 -2.659 RESID 90 (H): CB 30.100 30.100 29.071 1.029 RESID 90 (H): H 8.116 8.116 8.733 -0.617 RESID 91 (E): N 127.965 127.965 118.639 9.326 RESID 91 (E): H 8.235 8.235 7.739 0.496 N HA C CA CB H RESID 21 (E): -4.617 ----- -0.479 0.705 1.234 0.239 RESID 22 (G): 12.147 ----- 6.206 ----- ----- 0.889 RESID 23 (D): -12.071 ----- 3.665 2.298 ----- -1.179 RESID 24 (K): 4.271 ----- 0.881 2.747 -1.317 0.501 RESID 25 (H): -9.670 ----- -2.132 0.003 -1.020 0.624 RESID 26 (K): -11.235 ----- -1.049 -2.241 6.869 -1.257 RESID 27 (L): 6.507 ----- -0.395 -1.283 1.342 2.493 RESID 28 (K): 0.034 ----- 1.205 -1.177 ----- 1.174 RESID 29 (K): 3.006 ----- 2.444 6.743 ----- 1.635 RESID 30 (S): -1.798 ----- 3.658 4.071 -3.962 1.092 RESID 31 (E): 3.792 ----- 2.573 4.859 -1.910 -2.871 RESID 32 (L): -2.717 ----- 1.212 2.530 0.147 0.063 RESID 33 (K): -10.153 ----- 1.585 5.649 -1.235 -0.896 RESID 34 (E): -12.203 ----- 2.260 3.409 -1.308 -0.806 RESID 35 (L): -3.948 ----- 2.368 7.290 -1.321 -1.073 RESID 36 (I): ----- ----- 2.520 3.326 0.404 ----- RESID 37 (N): 5.896 ----- 0.397 1.870 -0.588 -0.045 RESID 38 (N): -4.502 ----- 1.948 2.366 ----- 0.035 RESID 39 (E): -7.235 ----- 3.258 -1.691 0.477 0.671 RESID 40 (L): -3.392 ----- 1.789 0.573 -1.448 -0.906 RESID 41 (S): -5.778 ----- 3.296 4.309 -1.680 -1.351 RESID 42 (H): 6.979 ----- 2.668 3.636 ----- 2.169 RESID 43 (F): -3.021 ----- 2.303 2.812 ----- -0.610 RESID 44 (L): -4.562 ----- -0.604 -1.735 2.412 -0.094 RESID 45 (E): 2.598 ----- -2.405 -0.129 1.865 -0.034 RESID 46 (E): -2.994 ----- 0.695 -0.999 1.438 -0.626 RESID 47 (I): 8.594 ----- 0.213 1.010 0.644 2.142 RESID 48 (K): 2.688 ----- -0.167 2.510 0.866 1.622 RESID 49 (E): ----- ----- 2.695 -1.746 2.194 ----- RESID 50 (Q): 5.984 ----- -0.236 1.066 0.015 0.181 RESID 51 (E): 4.915 ----- 2.937 3.973 -0.566 1.911 RESID 52 (V): -3.253 ----- 3.102 4.353 0.498 0.042 RESID 53 (V): -3.566 ----- 2.079 5.585 -3.155 -1.244 RESID 54 (D): 0.524 ----- 3.649 5.820 -4.314 -0.570 RESID 55 (K): -7.208 ----- 3.090 3.421 0.365 -1.511 RESID 56 (V): -1.410 ----- 3.038 5.624 -1.465 -0.212 RESID 57 (M): -8.013 ----- 1.350 3.291 -0.039 -0.525 RESID 58 (E): -8.096 ----- 1.921 1.916 -0.941 -0.716 RESID 59 (T): 0.733 ----- 2.158 5.553 -1.833 0.216 RESID 60 (L): -4.156 ----- 0.129 -1.507 1.950 -1.125 RESID 61 (D): -7.731 ----- 1.096 0.711 ----- -0.757 RESID 62 (N): 6.237 ----- 1.596 1.927 0.248 0.708 RESID 63 (D): -6.578 ----- 2.721 2.618 -4.814 -1.399 RESID 64 (G): -1.577 ----- 0.066 4.291 ----- -1.501 RESID 65 (D): -6.254 ----- 2.223 -0.261 -0.615 -0.676 RESID 66 (G): -3.328 ----- -1.669 3.142 ----- 1.423 RESID 67 (E): -6.478 ----- -1.597 -0.714 ----- -1.015 RESID 68 (C): -1.313 ----- -1.415 -5.201 0.259 0.781 RESID 69 (D): 15.590 ----- -1.141 -1.645 -0.680 1.576 RESID 70 (F): -1.105 ----- 0.936 4.851 -1.376 1.856 RESID 71 (Q): 2.123 ----- 5.394 2.998 0.495 -0.359 RESID 72 (E): 7.572 ----- 4.214 3.877 -2.795 1.766 RESID 73 (F): 4.457 ----- 1.039 3.213 -1.172 -0.536 RESID 74 (M): -2.907 ----- 3.787 0.638 -3.141 -0.829 RESID 75 (A): -5.963 ----- 4.902 4.937 ----- -1.890 RESID 76 (F): -0.849 ----- 1.326 2.260 -3.962 -0.578 RESID 77 (V): -4.255 ----- 1.631 6.492 -1.158 -0.190 RESID 78 (A): 0.669 ----- 0.950 0.816 -0.373 -0.650 RESID 79 (M): 5.996 ----- 1.635 4.597 0.335 0.016 RESID 80 (V): 0.825 ----- ----- 4.635 ----- 0.332 RESID 82 (T): ----- ----- 2.399 4.490 ----- ----- RESID 83 (A): 0.429 ----- 3.366 3.842 -2.750 -1.154 RESID 84 (C): -0.726 ----- ----- 2.692 -1.165 -0.663 RESID 86 (E): ----- ----- ----- 0.739 -0.766 ----- RESID 87 (F): -1.207 ----- 0.818 1.819 -0.735 0.209 RESID 88 (F): -7.673 ----- -0.736 0.210 2.446 -0.814 RESID 89 (E): -4.954 ----- -1.673 2.409 -1.271 0.008 RESID 90 (H): 3.694 ----- -2.372 -2.659 1.029 -0.617 RESID 91 (E): 9.326 ----- ----- ----- ----- 0.496 DATA CS_STAT_INFO N RMS: 6.025 ppm Count: 65 Average Difference: 1.122 +/- 5.966 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.394 ppm Count: 66 Average Difference: -1.477 +/- 1.899 ppm DATA CS_STAT_INFO CA RMS: 3.432 ppm Count: 68 Average Difference: -2.250 +/- 2.611 ppm DATA CS_STAT_INFO CB RMS: 2.007 ppm Count: 55 Average Difference: 0.495 +/- 1.962 ppm DATA CS_STAT_INFO HN RMS: 1.107 ppm Count: 65 Average Difference: 0.068 +/- 1.114 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 175.078 2.019 RESID 20 (R): CA 60.100 60.100 55.838 4.262 RESID 20 (R): CB 31.000 31.000 30.788 0.212 RESID 21 (E): N 116.519 116.519 121.161 -4.642 RESID 21 (E): C 175.055 175.055 175.574 -0.519 RESID 21 (E): CA 55.600 55.600 54.596 1.004 RESID 21 (E): CB 35.700 35.700 34.220 1.480 RESID 21 (E): H 9.468 9.468 9.105 0.363 RESID 22 (G): N 122.197 122.197 110.545 11.652 RESID 22 (G): C 180.081 180.081 173.763 6.318 RESID 22 (G): H 10.096 10.096 9.243 0.853 RESID 23 (D): N 113.764 113.764 126.207 -12.443 RESID 23 (D): C 178.957 178.957 175.380 3.577 RESID 23 (D): CA 55.500 55.500 53.495 2.006 RESID 23 (D): H 8.115 8.115 9.309 -1.194 RESID 24 (K): N 131.954 131.954 128.039 3.915 RESID 24 (K): C 176.539 176.539 175.329 1.210 RESID 24 (K): CA 58.200 58.200 55.126 3.074 RESID 24 (K): CB 31.700 31.700 33.633 -1.933 RESID 24 (K): H 9.484 9.484 9.163 0.321 RESID 25 (H): N 119.313 119.313 128.186 -8.873 RESID 25 (H): C 172.815 172.815 174.177 -1.362 RESID 25 (H): CA 55.500 55.500 54.087 1.413 RESID 25 (H): CB 30.800 30.800 32.064 -1.264 RESID 25 (H): H 9.589 9.589 9.001 0.588 RESID 26 (K): N 115.394 115.394 127.893 -12.499 RESID 26 (K): C 174.608 174.608 174.252 0.356 RESID 26 (K): CA 55.400 55.400 55.661 -0.261 RESID 26 (K): CB 39.100 39.100 30.712 8.388 RESID 26 (K): H 7.095 7.095 8.085 -0.990 RESID 27 (L): N 126.263 126.263 121.174 5.089 RESID 27 (L): C 175.637 175.637 175.836 -0.199 RESID 27 (L): CA 52.800 52.800 54.438 -1.638 RESID 27 (L): CB 43.700 43.700 42.129 1.571 RESID 27 (L): H 9.595 9.595 7.263 2.332 RESID 28 (K): N 124.436 124.436 121.304 3.132 RESID 28 (K): C 177.395 177.395 176.104 1.291 RESID 28 (K): CA 55.200 55.200 56.295 -1.095 RESID 28 (K): H 9.711 9.711 8.418 1.293 RESID 29 (K): N 121.980 121.980 118.954 3.026 RESID 29 (K): C 177.400 177.400 174.624 2.776 RESID 29 (K): CA 62.700 62.700 56.013 6.687 RESID 29 (K): H 9.084 9.084 7.571 1.513 RESID 30 (S): N 111.519 111.519 114.296 -2.777 RESID 30 (S): C 176.950 176.950 172.611 4.339 RESID 30 (S): CA 61.100 61.100 56.574 4.526 RESID 30 (S): CB 61.300 61.300 67.299 -5.999 RESID 30 (S): H 8.267 8.267 7.178 1.089 RESID 31 (E): N 123.792 123.792 119.991 3.801 RESID 31 (E): C 179.463 179.463 176.693 2.770 RESID 31 (E): CA 60.100 60.100 55.242 4.858 RESID 31 (E): CB 29.200 29.200 31.709 -2.510 RESID 31 (E): H 6.603 6.603 9.602 -2.999 RESID 32 (L): N 121.954 121.954 125.174 -3.220 RESID 32 (L): C 176.995 176.995 175.546 1.449 RESID 32 (L): CA 57.900 57.900 55.461 2.439 RESID 32 (L): CB 42.300 42.300 42.377 -0.077 RESID 32 (L): H 8.936 8.936 9.001 -0.065 RESID 33 (K): N 118.576 118.576 128.468 -9.892 RESID 33 (K): C 176.714 176.714 174.976 1.738 RESID 33 (K): CA 60.500 60.500 54.735 5.765 RESID 33 (K): CB 32.900 32.900 35.273 -2.373 RESID 33 (K): H 8.390 8.390 9.330 -0.940 RESID 34 (E): N 116.152 116.152 128.192 -12.040 RESID 34 (E): C 177.689 177.689 175.777 1.912 RESID 34 (E): CA 59.400 59.400 55.797 3.603 RESID 34 (E): CB 29.400 29.400 31.320 -1.920 RESID 34 (E): H 7.326 7.326 8.312 -0.986 RESID 35 (L): N 123.632 123.632 128.439 -4.807 RESID 35 (L): C 178.845 178.845 176.334 2.511 RESID 35 (L): CA 59.800 59.800 52.360 7.440 RESID 35 (L): CB 42.000 42.000 43.025 -1.024 RESID 35 (L): H 7.978 7.978 9.152 -1.174 RESID 36 (I): C 178.328 178.328 175.691 2.637 RESID 36 (I): CA 66.300 66.300 63.390 2.910 RESID 36 (I): CB 38.700 38.700 38.080 0.620 RESID 37 (N): N 118.242 118.242 112.159 6.083 RESID 37 (N): C 177.052 177.052 176.499 0.553 RESID 37 (N): CA 54.800 54.800 52.486 2.314 RESID 37 (N): CB 37.500 37.500 37.500 0.000 RESID 37 (N): H 8.336 8.336 8.337 -0.001 RESID 38 (N): N 114.845 114.845 118.551 -3.706 RESID 38 (N): C 176.578 176.578 174.762 1.816 RESID 38 (N): CA 55.200 55.200 52.748 2.452 RESID 38 (N): H 8.213 8.213 7.985 0.228 RESID 39 (E): N 113.797 113.797 120.691 -6.894 RESID 39 (E): C 177.689 177.689 174.321 3.368 RESID 39 (E): CA 55.200 55.200 56.452 -1.252 RESID 39 (E): CB 31.300 31.300 31.183 0.117 RESID 39 (E): H 8.522 8.522 8.546 -0.024 RESID 40 (L): N 119.982 119.982 123.170 -3.188 RESID 40 (L): C 177.212 177.212 175.583 1.629 RESID 40 (L): CA 54.100 54.100 53.314 0.786 RESID 40 (L): CB 42.700 42.700 44.153 -1.453 RESID 40 (L): H 7.552 7.552 8.474 -0.922 RESID 41 (S): N 114.635 114.635 120.002 -5.367 RESID 41 (S): C 175.688 175.688 172.616 3.072 RESID 41 (S): CA 60.800 60.800 57.134 3.666 RESID 41 (S): CB 64.100 64.100 66.966 -2.866 RESID 41 (S): H 7.592 7.592 9.049 -1.457 RESID 42 (H): N 122.397 122.397 115.682 6.715 RESID 42 (H): C 175.523 175.523 172.613 2.910 RESID 42 (H): CA 58.700 58.700 55.216 3.484 RESID 42 (H): H 10.406 10.406 8.553 1.853 RESID 43 (F): N 117.618 117.618 121.710 -4.092 RESID 43 (F): C 177.431 177.431 176.002 1.429 RESID 43 (F): CA 58.800 58.800 55.466 3.334 RESID 43 (F): H 7.785 7.785 8.833 -1.048 RESID 44 (L): N 120.185 120.185 127.146 -6.961 RESID 44 (L): C 175.829 175.829 176.405 -0.576 RESID 44 (L): CA 53.800 53.800 56.857 -3.057 RESID 44 (L): CB 45.000 45.000 42.336 2.664 RESID 44 (L): H 8.533 8.533 8.754 -0.221 RESID 45 (E): N 121.499 121.499 119.541 1.958 RESID 45 (E): C 175.060 175.060 177.202 -2.142 RESID 45 (E): CA 56.600 56.600 56.306 0.294 RESID 45 (E): CB 30.600 30.600 29.484 1.116 RESID 45 (E): H 8.130 8.130 8.330 -0.200 RESID 46 (E): N 122.480 122.480 124.955 -2.475 RESID 46 (E): C 176.861 176.861 176.004 0.857 RESID 46 (E): CA 56.800 56.800 57.181 -0.381 RESID 46 (E): CB 30.700 30.700 28.814 1.887 RESID 46 (E): H 8.123 8.123 8.658 -0.535 RESID 47 (I): N 127.680 127.680 119.123 8.557 RESID 47 (I): C 175.931 175.931 176.007 -0.076 RESID 47 (I): CA 62.100 62.100 61.451 0.649 RESID 47 (I): CB 38.600 38.600 37.756 0.844 RESID 47 (I): H 9.897 9.897 7.776 2.121 RESID 48 (K): N 126.846 126.846 123.693 3.153 RESID 48 (K): C 175.896 175.896 175.872 0.024 RESID 48 (K): CA 56.600 56.600 53.868 2.732 RESID 48 (K): CB 34.700 34.700 33.993 0.707 RESID 48 (K): H 9.077 9.077 7.426 1.651 RESID 49 (E): C 179.470 179.470 176.600 2.870 RESID 49 (E): CA 55.600 55.600 57.212 -1.613 RESID 49 (E): CB 31.800 31.800 29.668 2.132 RESID 50 (Q): N 125.850 125.850 119.476 6.374 RESID 50 (Q): C 176.883 176.883 176.460 0.423 RESID 50 (Q): CA 58.500 58.500 57.934 0.565 RESID 50 (Q): CB 28.400 28.400 28.258 0.142 RESID 50 (Q): H 9.041 9.041 8.925 0.116 RESID 51 (E): N 117.404 117.404 112.482 4.922 RESID 51 (E): C 178.262 178.262 175.286 2.976 RESID 51 (E): CA 59.700 59.700 55.581 4.119 RESID 51 (E): CB 29.300 29.300 30.187 -0.887 RESID 51 (E): H 9.352 9.352 7.431 1.921 RESID 52 (V): N 118.888 118.888 122.103 -3.215 RESID 52 (V): C 177.677 177.677 174.795 2.882 RESID 52 (V): CA 66.100 66.100 61.889 4.211 RESID 52 (V): CB 31.700 31.700 30.733 0.967 RESID 52 (V): H 7.247 7.247 7.241 0.006 RESID 53 (V): N 119.906 119.906 123.346 -3.440 RESID 53 (V): C 176.742 176.742 174.936 1.806 RESID 53 (V): CA 66.200 66.200 60.545 5.655 RESID 53 (V): CB 31.600 31.600 34.951 -3.351 RESID 53 (V): H 7.264 7.264 8.787 -1.523 RESID 54 (D): N 121.483 121.483 119.901 1.582 RESID 54 (D): C 178.291 178.291 174.373 3.918 RESID 54 (D): CA 58.200 58.200 52.288 5.912 RESID 54 (D): CB 40.000 40.000 44.631 -4.631 RESID 54 (D): H 8.524 8.524 9.010 -0.486 RESID 55 (K): N 120.875 120.875 127.582 -6.707 RESID 55 (K): C 179.054 179.054 176.215 2.839 RESID 55 (K): CA 58.900 58.900 55.249 3.651 RESID 55 (K): CB 32.200 32.200 32.256 -0.056 RESID 55 (K): H 7.580 7.580 8.833 -1.253 RESID 56 (V): N 121.960 121.960 123.388 -1.428 RESID 56 (V): C 178.221 178.221 175.065 3.156 RESID 56 (V): CA 67.000 67.000 61.232 5.768 RESID 56 (V): CB 31.700 31.700 33.305 -1.605 RESID 56 (V): H 8.279 8.279 8.311 -0.032 RESID 57 (M): N 118.815 118.815 126.177 -7.362 RESID 57 (M): C 176.888 176.888 175.526 1.362 RESID 57 (M): CA 57.900 57.900 54.462 3.438 RESID 57 (M): CB 32.900 32.900 32.911 -0.011 RESID 57 (M): H 8.467 8.467 8.918 -0.451 RESID 58 (E): N 117.894 117.894 125.695 -7.801 RESID 58 (E): C 178.510 178.510 176.429 2.081 RESID 58 (E): CA 59.400 59.400 57.338 2.062 RESID 58 (E): CB 29.800 29.800 30.712 -0.912 RESID 58 (E): H 8.073 8.073 8.738 -0.665 RESID 59 (T): N 113.244 113.244 112.508 0.736 RESID 59 (T): C 174.778 174.778 172.620 2.158 RESID 59 (T): CA 65.600 65.600 60.094 5.505 RESID 59 (T): CB 69.600 69.600 71.285 -1.685 RESID 59 (T): H 7.739 7.739 7.458 0.281 RESID 60 (L): N 119.636 119.636 123.210 -3.574 RESID 60 (L): C 177.561 177.561 177.335 0.226 RESID 60 (L): CA 55.600 55.600 56.695 -1.095 RESID 60 (L): CB 43.300 43.300 41.243 2.057 RESID 60 (L): H 7.643 7.643 8.721 -1.078 RESID 61 (D): N 117.424 117.424 125.319 -7.895 RESID 61 (D): C 175.915 175.915 174.788 1.127 RESID 61 (D): CA 54.600 54.600 54.032 0.568 RESID 61 (D): H 7.984 7.984 8.738 -0.754 RESID 62 (N): N 127.650 127.650 122.079 5.571 RESID 62 (N): C 175.905 175.905 174.468 1.437 RESID 62 (N): CA 54.900 54.900 52.898 2.002 RESID 62 (N): CB 40.400 40.400 39.336 1.064 RESID 62 (N): H 9.032 9.032 8.148 0.884 RESID 63 (D): N 116.676 116.676 123.806 -7.130 RESID 63 (D): C 177.604 177.604 175.198 2.406 RESID 63 (D): CA 53.400 53.400 50.676 2.724 RESID 63 (D): CB 40.200 40.200 44.827 -4.627 RESID 63 (D): H 8.302 8.302 9.607 -1.305 RESID 64 (G): N 109.334 109.334 111.200 -1.866 RESID 64 (G): C 174.834 174.834 174.891 -0.057 RESID 64 (G): CA 47.700 47.700 43.339 4.361 RESID 64 (G): H 7.681 7.681 9.137 -1.456 RESID 65 (D): N 120.960 120.960 126.978 -6.018 RESID 65 (D): C 177.010 177.010 174.808 2.202 RESID 65 (D): CA 53.800 53.800 54.191 -0.391 RESID 65 (D): CB 40.300 40.300 40.516 -0.216 RESID 65 (D): H 8.386 8.386 9.156 -0.770 RESID 66 (G): N 113.875 113.875 117.477 -3.602 RESID 66 (G): C 172.343 172.343 174.080 -1.737 RESID 66 (G): CA 45.900 45.900 42.825 3.075 RESID 66 (G): H 10.212 10.212 9.005 1.208 RESID 67 (E): N 118.701 118.701 125.208 -6.507 RESID 67 (E): C 174.711 174.711 176.128 -1.417 RESID 67 (E): CA 55.200 55.200 55.626 -0.426 RESID 67 (E): H 7.949 7.949 9.058 -1.109 RESID 68 (C): N 124.753 124.753 127.077 -2.324 RESID 68 (C): C 174.411 174.411 176.742 -2.331 RESID 68 (C): CA 57.000 57.000 62.829 -5.829 RESID 68 (C): CB 28.100 28.100 27.894 0.206 RESID 68 (C): H 9.486 9.486 8.430 1.056 RESID 69 (D): N 132.376 132.376 119.717 12.659 RESID 69 (D): C 175.307 175.307 174.912 0.395 RESID 69 (D): CA 53.300 53.300 54.281 -0.981 RESID 69 (D): CB 40.600 40.600 39.095 1.505 RESID 69 (D): H 9.911 9.911 8.513 1.398 RESID 70 (F): N 119.131 119.131 119.344 -0.213 RESID 70 (F): C 176.482 176.482 174.483 1.999 RESID 70 (F): CA 62.900 62.900 58.313 4.587 RESID 70 (F): CB 39.100 39.100 40.536 -1.436 RESID 70 (F): H 9.075 9.075 7.963 1.112 RESID 71 (Q): N 119.323 119.323 117.699 1.624 RESID 71 (Q): C 179.517 179.517 174.232 5.285 RESID 71 (Q): CA 60.100 60.100 57.075 3.025 RESID 71 (Q): CB 28.200 28.200 27.805 0.395 RESID 71 (Q): H 8.047 8.047 8.374 -0.327 RESID 72 (E): N 123.228 123.228 115.963 7.265 RESID 72 (E): C 179.337 179.337 175.098 4.239 RESID 72 (E): CA 58.900 58.900 55.160 3.740 RESID 72 (E): CB 30.300 30.300 32.707 -2.407 RESID 72 (E): H 9.061 9.061 7.265 1.796 RESID 73 (F): N 123.155 123.155 118.998 4.157 RESID 73 (F): C 176.497 176.497 175.195 1.302 RESID 73 (F): CA 60.800 60.800 57.362 3.438 RESID 73 (F): CB 39.700 39.700 40.875 -1.175 RESID 73 (F): H 8.863 8.863 9.363 -0.500 RESID 74 (M): N 119.622 119.622 122.899 -3.277 RESID 74 (M): C 178.476 178.476 174.737 3.739 RESID 74 (M): CA 56.200 56.200 55.702 0.498 RESID 74 (M): CB 30.400 30.400 33.408 -3.008 RESID 74 (M): H 8.217 8.217 9.072 -0.855 RESID 75 (A): N 123.073 123.073 128.765 -5.692 RESID 75 (A): C 180.129 180.129 175.110 5.019 RESID 75 (A): CA 55.200 55.200 50.295 4.905 RESID 75 (A): H 7.490 7.490 9.281 -1.791 RESID 76 (F): N 122.171 122.171 122.535 -0.364 RESID 76 (F): C 176.365 176.365 175.094 1.271 RESID 76 (F): CA 59.800 59.800 57.417 2.383 RESID 76 (F): CB 38.600 38.600 42.689 -4.089 RESID 76 (F): H 7.676 7.676 8.227 -0.551 RESID 77 (V): N 119.765 119.765 124.214 -4.449 RESID 77 (V): C 179.175 179.175 177.795 1.380 RESID 77 (V): CA 66.800 66.800 60.155 6.645 RESID 77 (V): CB 31.200 31.200 32.397 -1.197 RESID 77 (V): H 8.498 8.498 8.640 -0.142 RESID 78 (A): N 123.880 123.880 122.249 1.631 RESID 78 (A): C 178.630 178.630 177.302 1.328 RESID 78 (A): CA 56.100 56.100 54.914 1.185 RESID 78 (A): CB 18.300 18.300 18.682 -0.382 RESID 78 (A): H 8.193 8.193 8.768 -0.575 RESID 79 (M): N 120.537 120.537 114.078 6.459 RESID 79 (M): C 178.430 178.430 176.766 1.664 RESID 79 (M): CA 59.500 59.500 54.327 5.173 RESID 79 (M): CB 32.800 32.800 31.724 1.076 RESID 79 (M): H 7.883 7.883 7.755 0.128 RESID 80 (V): N 120.374 120.374 119.209 1.165 RESID 80 (V): CA 66.200 66.200 61.670 4.530 RESID 80 (V): H 8.299 8.299 7.502 0.797 RESID 82 (T): C 175.144 175.144 172.322 2.822 RESID 82 (T): CA 65.800 65.800 61.083 4.717 RESID 83 (A): N 123.244 123.244 122.870 0.374 RESID 83 (A): C 178.574 178.574 175.144 3.430 RESID 83 (A): CA 53.900 53.900 50.179 3.721 RESID 83 (A): CB 19.000 19.000 21.878 -2.878 RESID 83 (A): H 7.587 7.587 8.659 -1.072 RESID 84 (C): N 116.910 116.910 117.313 -0.403 RESID 84 (C): CA 59.800 59.800 57.444 2.356 RESID 84 (C): CB 27.900 27.900 28.787 -0.887 RESID 84 (C): H 7.788 7.788 8.446 -0.658 RESID 86 (E): CA 58.600 58.600 58.257 0.343 RESID 86 (E): CB 29.400 29.400 30.193 -0.793 RESID 87 (F): N 118.550 118.550 117.893 0.657 RESID 87 (F): C 175.597 175.597 174.897 0.700 RESID 87 (F): CA 59.100 59.100 57.730 1.370 RESID 87 (F): CB 39.400 39.400 39.931 -0.531 RESID 87 (F): H 7.838 7.838 7.810 0.028 RESID 88 (F): N 118.438 118.438 125.107 -6.669 RESID 88 (F): C 175.241 175.241 175.917 -0.676 RESID 88 (F): CA 58.200 58.200 57.490 0.710 RESID 88 (F): CB 39.700 39.700 37.585 2.115 RESID 88 (F): H 7.718 7.718 8.435 -0.717 RESID 89 (E): N 121.366 121.366 125.794 -4.428 RESID 89 (E): C 175.437 175.437 177.054 -1.617 RESID 89 (E): CA 56.600 56.600 54.347 2.253 RESID 89 (E): CB 30.300 30.300 31.105 -0.805 RESID 89 (E): H 7.959 7.959 7.895 0.064 RESID 90 (H): N 120.349 120.349 116.179 4.170 RESID 90 (H): C 173.652 173.652 175.272 -1.620 RESID 90 (H): CA 55.800 55.800 57.892 -2.092 RESID 90 (H): CB 30.100 30.100 29.428 0.672 RESID 90 (H): H 8.116 8.116 8.619 -0.503 RESID 91 (E): N 127.965 127.965 117.689 10.276 RESID 91 (E): H 8.235 8.235 7.511 0.724 N HA C CA CB H RESID 21 (E): -4.642 ----- -0.519 1.004 1.480 0.363 RESID 22 (G): 11.652 ----- 6.318 ----- ----- 0.853 RESID 23 (D): -12.443 ----- 3.577 2.006 ----- -1.194 RESID 24 (K): 3.915 ----- 1.210 3.074 -1.933 0.321 RESID 25 (H): -8.873 ----- -1.362 1.413 -1.264 0.588 RESID 26 (K): -12.499 ----- 0.356 -0.261 8.388 -0.990 RESID 27 (L): 5.089 ----- -0.199 -1.638 1.571 2.332 RESID 28 (K): 3.132 ----- 1.291 -1.095 ----- 1.293 RESID 29 (K): 3.026 ----- 2.776 6.687 ----- 1.513 RESID 30 (S): -2.777 ----- 4.339 4.526 -5.999 1.089 RESID 31 (E): 3.801 ----- 2.770 4.858 -2.510 -2.999 RESID 32 (L): -3.220 ----- 1.449 2.439 -0.077 -0.065 RESID 33 (K): -9.892 ----- 1.738 5.765 -2.373 -0.940 RESID 34 (E): -12.040 ----- 1.912 3.603 -1.920 -0.986 RESID 35 (L): -4.807 ----- 2.511 7.440 -1.024 -1.174 RESID 36 (I): ----- ----- 2.637 2.910 0.620 ----- RESID 37 (N): 6.083 ----- 0.553 2.314 0.000 -0.001 RESID 38 (N): -3.706 ----- 1.816 2.452 ----- 0.228 RESID 39 (E): -6.894 ----- 3.368 -1.252 0.117 -0.024 RESID 40 (L): -3.188 ----- 1.629 0.786 -1.453 -0.922 RESID 41 (S): -5.367 ----- 3.072 3.666 -2.866 -1.457 RESID 42 (H): 6.715 ----- 2.910 3.484 ----- 1.853 RESID 43 (F): -4.092 ----- 1.429 3.334 ----- -1.048 RESID 44 (L): -6.961 ----- -0.576 -3.057 2.664 -0.221 RESID 45 (E): 1.958 ----- -2.142 0.294 1.116 -0.200 RESID 46 (E): -2.475 ----- 0.857 -0.381 1.887 -0.535 RESID 47 (I): 8.557 ----- -0.076 0.649 0.844 2.121 RESID 48 (K): 3.153 ----- 0.024 2.732 0.707 1.651 RESID 49 (E): ----- ----- 2.870 -1.613 2.132 ----- RESID 50 (Q): 6.374 ----- 0.423 0.565 0.142 0.116 RESID 51 (E): 4.922 ----- 2.976 4.119 -0.887 1.921 RESID 52 (V): -3.215 ----- 2.882 4.211 0.967 0.006 RESID 53 (V): -3.440 ----- 1.806 5.655 -3.351 -1.523 RESID 54 (D): 1.582 ----- 3.918 5.912 -4.631 -0.486 RESID 55 (K): -6.707 ----- 2.839 3.651 -0.056 -1.253 RESID 56 (V): -1.428 ----- 3.156 5.768 -1.605 -0.032 RESID 57 (M): -7.362 ----- 1.362 3.438 -0.011 -0.451 RESID 58 (E): -7.801 ----- 2.081 2.062 -0.912 -0.665 RESID 59 (T): 0.736 ----- 2.158 5.505 -1.685 0.281 RESID 60 (L): -3.574 ----- 0.226 -1.095 2.057 -1.078 RESID 61 (D): -7.895 ----- 1.127 0.568 ----- -0.754 RESID 62 (N): 5.571 ----- 1.437 2.002 1.064 0.884 RESID 63 (D): -7.130 ----- 2.406 2.724 -4.627 -1.305 RESID 64 (G): -1.866 ----- -0.057 4.361 ----- -1.456 RESID 65 (D): -6.018 ----- 2.202 -0.391 -0.216 -0.770 RESID 66 (G): -3.602 ----- -1.737 3.075 ----- 1.208 RESID 67 (E): -6.507 ----- -1.417 -0.426 ----- -1.109 RESID 68 (C): -2.324 ----- -2.331 -5.829 0.206 1.056 RESID 69 (D): 12.659 ----- 0.395 -0.981 1.505 1.398 RESID 70 (F): -0.213 ----- 1.999 4.587 -1.436 1.112 RESID 71 (Q): 1.624 ----- 5.285 3.025 0.395 -0.327 RESID 72 (E): 7.265 ----- 4.239 3.740 -2.407 1.796 RESID 73 (F): 4.157 ----- 1.302 3.438 -1.175 -0.500 RESID 74 (M): -3.277 ----- 3.739 0.498 -3.008 -0.855 RESID 75 (A): -5.692 ----- 5.019 4.905 ----- -1.791 RESID 76 (F): -0.364 ----- 1.271 2.383 -4.089 -0.551 RESID 77 (V): -4.449 ----- 1.380 6.645 -1.197 -0.142 RESID 78 (A): 1.631 ----- 1.328 1.185 -0.382 -0.575 RESID 79 (M): 6.459 ----- 1.664 5.173 1.076 0.128 RESID 80 (V): 1.165 ----- ----- 4.530 ----- 0.797 RESID 82 (T): ----- ----- 2.822 4.717 ----- ----- RESID 83 (A): 0.374 ----- 3.430 3.721 -2.878 -1.072 RESID 84 (C): -0.403 ----- ----- 2.356 -0.887 -0.658 RESID 86 (E): ----- ----- ----- 0.343 -0.793 ----- RESID 87 (F): 0.657 ----- 0.700 1.370 -0.531 0.028 RESID 88 (F): -6.669 ----- -0.676 0.710 2.115 -0.717 RESID 89 (E): -4.428 ----- -1.617 2.253 -0.805 0.064 RESID 90 (H): 4.170 ----- -1.620 -2.092 0.672 -0.503 RESID 91 (E): 10.276 ----- ----- ----- ----- 0.724 DATA CS_STAT_INFO N RMS: 5.930 ppm Count: 65 Average Difference: 1.101 +/- 5.872 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.412 ppm Count: 66 Average Difference: -1.586 +/- 1.832 ppm DATA CS_STAT_INFO CA RMS: 3.468 ppm Count: 68 Average Difference: -2.335 +/- 2.583 ppm DATA CS_STAT_INFO CB RMS: 2.275 ppm Count: 55 Average Difference: 0.492 +/- 2.242 ppm DATA CS_STAT_INFO HN RMS: 1.080 ppm Count: 65 Average Difference: 0.086 +/- 1.085 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 175.066 2.031 RESID 20 (R): CA 60.100 60.100 55.858 4.242 RESID 20 (R): CB 31.000 31.000 30.885 0.115 RESID 21 (E): N 116.519 116.519 120.581 -4.062 RESID 21 (E): C 175.055 175.055 175.392 -0.337 RESID 21 (E): CA 55.600 55.600 54.511 1.089 RESID 21 (E): CB 35.700 35.700 34.171 1.529 RESID 21 (E): H 9.468 9.468 9.121 0.347 RESID 22 (G): N 122.197 122.197 109.850 12.347 RESID 22 (G): C 180.081 180.081 173.702 6.379 RESID 22 (G): H 10.096 10.096 9.183 0.913 RESID 23 (D): N 113.764 113.764 126.209 -12.445 RESID 23 (D): C 178.957 178.957 175.536 3.421 RESID 23 (D): CA 55.500 55.500 53.539 1.961 RESID 23 (D): H 8.115 8.115 9.302 -1.187 RESID 24 (K): N 131.954 131.954 127.647 4.307 RESID 24 (K): C 176.539 176.539 175.073 1.466 RESID 24 (K): CA 58.200 58.200 55.434 2.766 RESID 24 (K): CB 31.700 31.700 33.832 -2.132 RESID 24 (K): H 9.484 9.484 8.975 0.509 RESID 25 (H): N 119.313 119.313 127.889 -8.576 RESID 25 (H): C 172.815 172.815 174.329 -1.514 RESID 25 (H): CA 55.500 55.500 54.336 1.164 RESID 25 (H): CB 30.800 30.800 32.314 -1.514 RESID 25 (H): H 9.589 9.589 8.676 0.913 RESID 26 (K): N 115.394 115.394 125.895 -10.501 RESID 26 (K): C 174.608 174.608 175.036 -0.428 RESID 26 (K): CA 55.400 55.400 56.905 -1.505 RESID 26 (K): CB 39.100 39.100 32.221 6.879 RESID 26 (K): H 7.095 7.095 8.184 -1.089 RESID 27 (L): N 126.263 126.263 119.555 6.708 RESID 27 (L): C 175.637 175.637 176.528 -0.891 RESID 27 (L): CA 52.800 52.800 53.861 -1.061 RESID 27 (L): CB 43.700 43.700 42.033 1.667 RESID 27 (L): H 9.595 9.595 6.965 2.630 RESID 28 (K): N 124.436 124.436 124.816 -0.380 RESID 28 (K): C 177.395 177.395 175.841 1.554 RESID 28 (K): CA 55.200 55.200 56.398 -1.198 RESID 28 (K): H 9.711 9.711 8.451 1.260 RESID 29 (K): N 121.980 121.980 118.633 3.347 RESID 29 (K): C 177.400 177.400 174.844 2.556 RESID 29 (K): CA 62.700 62.700 55.769 6.931 RESID 29 (K): H 9.084 9.084 7.369 1.715 RESID 30 (S): N 111.519 111.519 113.556 -2.037 RESID 30 (S): C 176.950 176.950 173.304 3.646 RESID 30 (S): CA 61.100 61.100 56.266 4.834 RESID 30 (S): CB 61.300 61.300 64.894 -3.594 RESID 30 (S): H 8.267 8.267 6.964 1.303 RESID 31 (E): N 123.792 123.792 119.913 3.879 RESID 31 (E): C 179.463 179.463 176.928 2.535 RESID 31 (E): CA 60.100 60.100 55.246 4.854 RESID 31 (E): CB 29.200 29.200 31.059 -1.859 RESID 31 (E): H 6.603 6.603 9.398 -2.795 RESID 32 (L): N 121.954 121.954 125.251 -3.297 RESID 32 (L): C 176.995 176.995 175.742 1.253 RESID 32 (L): CA 57.900 57.900 55.480 2.420 RESID 32 (L): CB 42.300 42.300 42.162 0.138 RESID 32 (L): H 8.936 8.936 9.065 -0.129 RESID 33 (K): N 118.576 118.576 128.670 -10.094 RESID 33 (K): C 176.714 176.714 175.144 1.570 RESID 33 (K): CA 60.500 60.500 54.802 5.698 RESID 33 (K): CB 32.900 32.900 34.161 -1.262 RESID 33 (K): H 8.390 8.390 9.248 -0.858 RESID 34 (E): N 116.152 116.152 128.351 -12.199 RESID 34 (E): C 177.689 177.689 175.327 2.362 RESID 34 (E): CA 59.400 59.400 56.000 3.400 RESID 34 (E): CB 29.400 29.400 30.627 -1.227 RESID 34 (E): H 7.326 7.326 8.383 -1.057 RESID 35 (L): N 123.632 123.632 127.889 -4.257 RESID 35 (L): C 178.845 178.845 176.556 2.289 RESID 35 (L): CA 59.800 59.800 53.040 6.760 RESID 35 (L): CB 42.000 42.000 43.141 -1.141 RESID 35 (L): H 7.978 7.978 9.019 -1.041 RESID 36 (I): C 178.328 178.328 176.149 2.179 RESID 36 (I): CA 66.300 66.300 62.988 3.312 RESID 36 (I): CB 38.700 38.700 38.381 0.319 RESID 37 (N): N 118.242 118.242 113.188 5.054 RESID 37 (N): C 177.052 177.052 176.651 0.401 RESID 37 (N): CA 54.800 54.800 53.558 1.242 RESID 37 (N): CB 37.500 37.500 38.325 -0.825 RESID 37 (N): H 8.336 8.336 8.473 -0.137 RESID 38 (N): N 114.845 114.845 118.975 -4.130 RESID 38 (N): C 176.578 176.578 174.627 1.951 RESID 38 (N): CA 55.200 55.200 52.738 2.462 RESID 38 (N): H 8.213 8.213 8.007 0.206 RESID 39 (E): N 113.797 113.797 121.225 -7.428 RESID 39 (E): C 177.689 177.689 174.650 3.039 RESID 39 (E): CA 55.200 55.200 56.829 -1.629 RESID 39 (E): CB 31.300 31.300 31.011 0.289 RESID 39 (E): H 8.522 8.522 8.487 0.035 RESID 40 (L): N 119.982 119.982 122.383 -2.401 RESID 40 (L): C 177.212 177.212 175.559 1.653 RESID 40 (L): CA 54.100 54.100 53.524 0.576 RESID 40 (L): CB 42.700 42.700 44.236 -1.536 RESID 40 (L): H 7.552 7.552 8.585 -1.033 RESID 41 (S): N 114.635 114.635 120.372 -5.737 RESID 41 (S): C 175.688 175.688 172.655 3.033 RESID 41 (S): CA 60.800 60.800 56.954 3.846 RESID 41 (S): CB 64.100 64.100 67.179 -3.079 RESID 41 (S): H 7.592 7.592 9.170 -1.578 RESID 42 (H): N 122.397 122.397 115.541 6.856 RESID 42 (H): C 175.523 175.523 172.300 3.223 RESID 42 (H): CA 58.700 58.700 55.385 3.316 RESID 42 (H): H 10.406 10.406 8.365 2.041 RESID 43 (F): N 117.618 117.618 121.698 -4.080 RESID 43 (F): C 177.431 177.431 176.018 1.413 RESID 43 (F): CA 58.800 58.800 55.411 3.389 RESID 43 (F): H 7.785 7.785 8.263 -0.478 RESID 44 (L): N 120.185 120.185 125.794 -5.609 RESID 44 (L): C 175.829 175.829 176.288 -0.459 RESID 44 (L): CA 53.800 53.800 56.007 -2.207 RESID 44 (L): CB 45.000 45.000 42.629 2.371 RESID 44 (L): H 8.533 8.533 8.844 -0.311 RESID 45 (E): N 121.499 121.499 119.993 1.506 RESID 45 (E): C 175.060 175.060 177.278 -2.218 RESID 45 (E): CA 56.600 56.600 56.355 0.245 RESID 45 (E): CB 30.600 30.600 29.656 0.944 RESID 45 (E): H 8.130 8.130 8.374 -0.244 RESID 46 (E): N 122.480 122.480 125.550 -3.070 RESID 46 (E): C 176.861 176.861 176.061 0.800 RESID 46 (E): CA 56.800 56.800 57.349 -0.549 RESID 46 (E): CB 30.700 30.700 29.155 1.545 RESID 46 (E): H 8.123 8.123 8.777 -0.654 RESID 47 (I): N 127.680 127.680 118.831 8.849 RESID 47 (I): C 175.931 175.931 175.746 0.185 RESID 47 (I): CA 62.100 62.100 61.816 0.284 RESID 47 (I): CB 38.600 38.600 37.815 0.785 RESID 47 (I): H 9.897 9.897 7.811 2.086 RESID 48 (K): N 126.846 126.846 123.841 3.005 RESID 48 (K): C 175.896 175.896 175.971 -0.075 RESID 48 (K): CA 56.600 56.600 54.302 2.298 RESID 48 (K): CB 34.700 34.700 34.366 0.334 RESID 48 (K): H 9.077 9.077 7.380 1.697 RESID 49 (E): C 179.470 179.470 176.641 2.829 RESID 49 (E): CA 55.600 55.600 57.343 -1.742 RESID 49 (E): CB 31.800 31.800 29.642 2.159 RESID 50 (Q): N 125.850 125.850 118.978 6.872 RESID 50 (Q): C 176.883 176.883 176.195 0.688 RESID 50 (Q): CA 58.500 58.500 58.010 0.490 RESID 50 (Q): CB 28.400 28.400 28.359 0.041 RESID 50 (Q): H 9.041 9.041 8.837 0.204 RESID 51 (E): N 117.404 117.404 112.195 5.209 RESID 51 (E): C 178.262 178.262 175.650 2.612 RESID 51 (E): CA 59.700 59.700 55.488 4.212 RESID 51 (E): CB 29.300 29.300 30.220 -0.920 RESID 51 (E): H 9.352 9.352 7.329 2.023 RESID 52 (V): N 118.888 118.888 122.713 -3.825 RESID 52 (V): C 177.677 177.677 174.807 2.870 RESID 52 (V): CA 66.100 66.100 61.723 4.377 RESID 52 (V): CB 31.700 31.700 30.585 1.115 RESID 52 (V): H 7.247 7.247 7.235 0.012 RESID 53 (V): N 119.906 119.906 123.448 -3.542 RESID 53 (V): C 176.742 176.742 174.777 1.965 RESID 53 (V): CA 66.200 66.200 60.650 5.550 RESID 53 (V): CB 31.600 31.600 34.621 -3.022 RESID 53 (V): H 7.264 7.264 8.919 -1.655 RESID 54 (D): N 121.483 121.483 120.545 0.938 RESID 54 (D): C 178.291 178.291 174.588 3.703 RESID 54 (D): CA 58.200 58.200 52.248 5.952 RESID 54 (D): CB 40.000 40.000 44.067 -4.067 RESID 54 (D): H 8.524 8.524 9.069 -0.545 RESID 55 (K): N 120.875 120.875 127.731 -6.856 RESID 55 (K): C 179.054 179.054 176.214 2.840 RESID 55 (K): CA 58.900 58.900 55.322 3.578 RESID 55 (K): CB 32.200 32.200 31.681 0.519 RESID 55 (K): H 7.580 7.580 8.871 -1.291 RESID 56 (V): N 121.960 121.960 122.878 -0.918 RESID 56 (V): C 178.221 178.221 175.029 3.192 RESID 56 (V): CA 67.000 67.000 61.700 5.300 RESID 56 (V): CB 31.700 31.700 33.255 -1.555 RESID 56 (V): H 8.279 8.279 7.946 0.333 RESID 57 (M): N 118.815 118.815 125.550 -6.735 RESID 57 (M): C 176.888 176.888 175.365 1.523 RESID 57 (M): CA 57.900 57.900 54.164 3.736 RESID 57 (M): CB 32.900 32.900 33.264 -0.364 RESID 57 (M): H 8.467 8.467 8.785 -0.318 RESID 58 (E): N 117.894 117.894 125.535 -7.641 RESID 58 (E): C 178.510 178.510 176.566 1.944 RESID 58 (E): CA 59.400 59.400 57.560 1.840 RESID 58 (E): CB 29.800 29.800 30.841 -1.041 RESID 58 (E): H 8.073 8.073 8.717 -0.644 RESID 59 (T): N 113.244 113.244 112.828 0.416 RESID 59 (T): C 174.778 174.778 172.793 1.985 RESID 59 (T): CA 65.600 65.600 59.751 5.849 RESID 59 (T): CB 69.600 69.600 71.167 -1.567 RESID 59 (T): H 7.739 7.739 7.509 0.230 RESID 60 (L): N 119.636 119.636 123.290 -3.654 RESID 60 (L): C 177.561 177.561 177.280 0.281 RESID 60 (L): CA 55.600 55.600 56.495 -0.895 RESID 60 (L): CB 43.300 43.300 41.153 2.147 RESID 60 (L): H 7.643 7.643 8.675 -1.032 RESID 61 (D): N 117.424 117.424 124.952 -7.528 RESID 61 (D): C 175.915 175.915 174.644 1.271 RESID 61 (D): CA 54.600 54.600 53.823 0.777 RESID 61 (D): H 7.984 7.984 8.604 -0.620 RESID 62 (N): N 127.650 127.650 122.194 5.456 RESID 62 (N): C 175.905 175.905 174.463 1.442 RESID 62 (N): CA 54.900 54.900 52.883 2.017 RESID 62 (N): CB 40.400 40.400 39.498 0.902 RESID 62 (N): H 9.032 9.032 8.147 0.885 RESID 63 (D): N 116.676 116.676 123.067 -6.391 RESID 63 (D): C 177.604 177.604 174.897 2.707 RESID 63 (D): CA 53.400 53.400 50.898 2.502 RESID 63 (D): CB 40.200 40.200 44.990 -4.790 RESID 63 (D): H 8.302 8.302 9.658 -1.356 RESID 64 (G): N 109.334 109.334 110.459 -1.125 RESID 64 (G): C 174.834 174.834 174.260 0.574 RESID 64 (G): CA 47.700 47.700 43.762 3.938 RESID 64 (G): H 7.681 7.681 9.102 -1.421 RESID 65 (D): N 120.960 120.960 126.856 -5.896 RESID 65 (D): C 177.010 177.010 174.611 2.399 RESID 65 (D): CA 53.800 53.800 54.062 -0.262 RESID 65 (D): CB 40.300 40.300 40.712 -0.411 RESID 65 (D): H 8.386 8.386 9.274 -0.888 RESID 66 (G): N 113.875 113.875 117.435 -3.560 RESID 66 (G): C 172.343 172.343 174.194 -1.851 RESID 66 (G): CA 45.900 45.900 42.763 3.137 RESID 66 (G): H 10.212 10.212 8.855 1.357 RESID 67 (E): N 118.701 118.701 126.038 -7.337 RESID 67 (E): C 174.711 174.711 176.250 -1.539 RESID 67 (E): CA 55.200 55.200 56.103 -0.903 RESID 67 (E): H 7.949 7.949 9.002 -1.053 RESID 68 (C): N 124.753 124.753 127.143 -2.390 RESID 68 (C): C 174.411 174.411 175.617 -1.206 RESID 68 (C): CA 57.000 57.000 62.339 -5.339 RESID 68 (C): CB 28.100 28.100 27.885 0.215 RESID 68 (C): H 9.486 9.486 8.521 0.965 RESID 69 (D): N 132.376 132.376 118.115 14.261 RESID 69 (D): C 175.307 175.307 175.182 0.125 RESID 69 (D): CA 53.300 53.300 54.939 -1.639 RESID 69 (D): CB 40.600 40.600 40.661 -0.061 RESID 69 (D): H 9.911 9.911 8.232 1.679 RESID 70 (F): N 119.131 119.131 118.295 0.836 RESID 70 (F): C 176.482 176.482 174.908 1.574 RESID 70 (F): CA 62.900 62.900 58.027 4.873 RESID 70 (F): CB 39.100 39.100 40.774 -1.674 RESID 70 (F): H 9.075 9.075 7.200 1.875 RESID 71 (Q): N 119.323 119.323 118.448 0.875 RESID 71 (Q): C 179.517 179.517 173.787 5.730 RESID 71 (Q): CA 60.100 60.100 56.927 3.173 RESID 71 (Q): CB 28.200 28.200 27.489 0.711 RESID 71 (Q): H 8.047 8.047 8.436 -0.389 RESID 72 (E): N 123.228 123.228 115.927 7.301 RESID 72 (E): C 179.337 179.337 174.840 4.497 RESID 72 (E): CA 58.900 58.900 55.058 3.842 RESID 72 (E): CB 30.300 30.300 33.649 -3.349 RESID 72 (E): H 9.061 9.061 7.305 1.756 RESID 73 (F): N 123.155 123.155 120.087 3.068 RESID 73 (F): C 176.497 176.497 175.587 0.910 RESID 73 (F): CA 60.800 60.800 57.774 3.026 RESID 73 (F): CB 39.700 39.700 40.659 -0.959 RESID 73 (F): H 8.863 8.863 9.426 -0.563 RESID 74 (M): N 119.622 119.622 122.968 -3.346 RESID 74 (M): C 178.476 178.476 174.729 3.747 RESID 74 (M): CA 56.200 56.200 55.548 0.652 RESID 74 (M): CB 30.400 30.400 33.500 -3.100 RESID 74 (M): H 8.217 8.217 9.059 -0.842 RESID 75 (A): N 123.073 123.073 128.687 -5.614 RESID 75 (A): C 180.129 180.129 175.150 4.979 RESID 75 (A): CA 55.200 55.200 50.337 4.863 RESID 75 (A): H 7.490 7.490 9.271 -1.781 RESID 76 (F): N 122.171 122.171 121.786 0.385 RESID 76 (F): C 176.365 176.365 175.075 1.290 RESID 76 (F): CA 59.800 59.800 57.217 2.583 RESID 76 (F): CB 38.600 38.600 43.070 -4.470 RESID 76 (F): H 7.676 7.676 8.274 -0.598 RESID 77 (V): N 119.765 119.765 124.223 -4.458 RESID 77 (V): C 179.175 179.175 177.630 1.545 RESID 77 (V): CA 66.800 66.800 60.449 6.351 RESID 77 (V): CB 31.200 31.200 32.404 -1.204 RESID 77 (V): H 8.498 8.498 8.754 -0.256 RESID 78 (A): N 123.880 123.880 122.433 1.447 RESID 78 (A): C 178.630 178.630 177.509 1.121 RESID 78 (A): CA 56.100 56.100 55.189 0.911 RESID 78 (A): CB 18.300 18.300 18.683 -0.383 RESID 78 (A): H 8.193 8.193 8.807 -0.614 RESID 79 (M): N 120.537 120.537 114.139 6.398 RESID 79 (M): C 178.430 178.430 176.863 1.567 RESID 79 (M): CA 59.500 59.500 54.470 5.030 RESID 79 (M): CB 32.800 32.800 31.832 0.968 RESID 79 (M): H 7.883 7.883 7.780 0.103 RESID 80 (V): N 120.374 120.374 119.628 0.746 RESID 80 (V): CA 66.200 66.200 61.791 4.409 RESID 80 (V): H 8.299 8.299 7.774 0.525 RESID 82 (T): C 175.144 175.144 172.608 2.536 RESID 82 (T): CA 65.800 65.800 61.263 4.537 RESID 83 (A): N 123.244 123.244 123.244 0.000 RESID 83 (A): C 178.574 178.574 175.320 3.254 RESID 83 (A): CA 53.900 53.900 49.747 4.153 RESID 83 (A): CB 19.000 19.000 21.888 -2.888 RESID 83 (A): H 7.587 7.587 8.742 -1.155 RESID 84 (C): N 116.910 116.910 117.204 -0.294 RESID 84 (C): CA 59.800 59.800 57.292 2.508 RESID 84 (C): CB 27.900 27.900 29.712 -1.812 RESID 84 (C): H 7.788 7.788 8.512 -0.724 RESID 86 (E): CA 58.600 58.600 58.282 0.318 RESID 86 (E): CB 29.400 29.400 30.094 -0.694 RESID 87 (F): N 118.550 118.550 120.542 -1.992 RESID 87 (F): C 175.597 175.597 175.089 0.508 RESID 87 (F): CA 59.100 59.100 57.801 1.298 RESID 87 (F): CB 39.400 39.400 39.506 -0.106 RESID 87 (F): H 7.838 7.838 7.603 0.235 RESID 88 (F): N 118.438 118.438 128.007 -9.569 RESID 88 (F): C 175.241 175.241 176.173 -0.932 RESID 88 (F): CA 58.200 58.200 58.103 0.097 RESID 88 (F): CB 39.700 39.700 37.252 2.448 RESID 88 (F): H 7.718 7.718 8.645 -0.927 RESID 89 (E): N 121.366 121.366 126.391 -5.025 RESID 89 (E): C 175.437 175.437 177.169 -1.732 RESID 89 (E): CA 56.600 56.600 54.346 2.255 RESID 89 (E): CB 30.300 30.300 31.506 -1.206 RESID 89 (E): H 7.959 7.959 8.020 -0.061 RESID 90 (H): N 120.349 120.349 115.754 4.595 RESID 90 (H): C 173.652 173.652 175.000 -1.348 RESID 90 (H): CA 55.800 55.800 57.390 -1.590 RESID 90 (H): CB 30.100 30.100 28.769 1.331 RESID 90 (H): H 8.116 8.116 8.680 -0.564 RESID 91 (E): N 127.965 127.965 116.696 11.269 RESID 91 (E): H 8.235 8.235 7.488 0.747 N HA C CA CB H RESID 21 (E): -4.062 ----- -0.337 1.089 1.529 0.347 RESID 22 (G): 12.347 ----- 6.379 ----- ----- 0.913 RESID 23 (D): -12.445 ----- 3.421 1.961 ----- -1.187 RESID 24 (K): 4.307 ----- 1.466 2.766 -2.132 0.509 RESID 25 (H): -8.576 ----- -1.514 1.164 -1.514 0.913 RESID 26 (K): -10.501 ----- -0.428 -1.505 6.879 -1.089 RESID 27 (L): 6.708 ----- -0.891 -1.061 1.667 2.630 RESID 28 (K): -0.380 ----- 1.554 -1.198 ----- 1.260 RESID 29 (K): 3.347 ----- 2.556 6.931 ----- 1.715 RESID 30 (S): -2.037 ----- 3.646 4.834 -3.594 1.303 RESID 31 (E): 3.879 ----- 2.535 4.854 -1.859 -2.795 RESID 32 (L): -3.297 ----- 1.253 2.420 0.138 -0.129 RESID 33 (K): -10.094 ----- 1.570 5.698 -1.262 -0.858 RESID 34 (E): -12.199 ----- 2.362 3.400 -1.227 -1.057 RESID 35 (L): -4.257 ----- 2.289 6.760 -1.141 -1.041 RESID 36 (I): ----- ----- 2.179 3.312 0.319 ----- RESID 37 (N): 5.054 ----- 0.401 1.242 -0.825 -0.137 RESID 38 (N): -4.130 ----- 1.951 2.462 ----- 0.206 RESID 39 (E): -7.428 ----- 3.039 -1.629 0.289 0.035 RESID 40 (L): -2.401 ----- 1.653 0.576 -1.536 -1.033 RESID 41 (S): -5.737 ----- 3.033 3.846 -3.079 -1.578 RESID 42 (H): 6.856 ----- 3.223 3.316 ----- 2.041 RESID 43 (F): -4.080 ----- 1.413 3.389 ----- -0.478 RESID 44 (L): -5.609 ----- -0.459 -2.207 2.371 -0.311 RESID 45 (E): 1.506 ----- -2.218 0.245 0.944 -0.244 RESID 46 (E): -3.070 ----- 0.800 -0.549 1.545 -0.654 RESID 47 (I): 8.849 ----- 0.185 0.284 0.785 2.086 RESID 48 (K): 3.005 ----- -0.075 2.298 0.334 1.697 RESID 49 (E): ----- ----- 2.829 -1.742 2.159 ----- RESID 50 (Q): 6.872 ----- 0.688 0.490 0.041 0.204 RESID 51 (E): 5.209 ----- 2.612 4.212 -0.920 2.023 RESID 52 (V): -3.825 ----- 2.870 4.377 1.115 0.012 RESID 53 (V): -3.542 ----- 1.965 5.550 -3.022 -1.655 RESID 54 (D): 0.938 ----- 3.703 5.952 -4.067 -0.545 RESID 55 (K): -6.856 ----- 2.840 3.578 0.519 -1.291 RESID 56 (V): -0.918 ----- 3.192 5.300 -1.555 0.333 RESID 57 (M): -6.735 ----- 1.523 3.736 -0.364 -0.318 RESID 58 (E): -7.641 ----- 1.944 1.840 -1.041 -0.644 RESID 59 (T): 0.416 ----- 1.985 5.849 -1.567 0.230 RESID 60 (L): -3.654 ----- 0.281 -0.895 2.147 -1.032 RESID 61 (D): -7.528 ----- 1.271 0.777 ----- -0.620 RESID 62 (N): 5.456 ----- 1.442 2.017 0.902 0.885 RESID 63 (D): -6.391 ----- 2.707 2.502 -4.790 -1.356 RESID 64 (G): -1.125 ----- 0.574 3.938 ----- -1.421 RESID 65 (D): -5.896 ----- 2.399 -0.262 -0.411 -0.888 RESID 66 (G): -3.560 ----- -1.851 3.137 ----- 1.357 RESID 67 (E): -7.337 ----- -1.539 -0.903 ----- -1.053 RESID 68 (C): -2.390 ----- -1.206 -5.339 0.215 0.965 RESID 69 (D): 14.261 ----- 0.125 -1.639 -0.061 1.679 RESID 70 (F): 0.836 ----- 1.574 4.873 -1.674 1.875 RESID 71 (Q): 0.875 ----- 5.730 3.173 0.711 -0.389 RESID 72 (E): 7.301 ----- 4.497 3.842 -3.349 1.756 RESID 73 (F): 3.068 ----- 0.910 3.026 -0.959 -0.563 RESID 74 (M): -3.346 ----- 3.747 0.652 -3.100 -0.842 RESID 75 (A): -5.614 ----- 4.979 4.863 ----- -1.781 RESID 76 (F): 0.385 ----- 1.290 2.583 -4.470 -0.598 RESID 77 (V): -4.458 ----- 1.545 6.351 -1.204 -0.256 RESID 78 (A): 1.447 ----- 1.121 0.911 -0.383 -0.614 RESID 79 (M): 6.398 ----- 1.567 5.030 0.968 0.103 RESID 80 (V): 0.746 ----- ----- 4.409 ----- 0.525 RESID 82 (T): ----- ----- 2.536 4.537 ----- ----- RESID 83 (A): 0.000 ----- 3.254 4.153 -2.888 -1.155 RESID 84 (C): -0.294 ----- ----- 2.508 -1.812 -0.724 RESID 86 (E): ----- ----- ----- 0.318 -0.694 ----- RESID 87 (F): -1.992 ----- 0.508 1.298 -0.106 0.235 RESID 88 (F): -9.569 ----- -0.932 0.097 2.448 -0.927 RESID 89 (E): -5.025 ----- -1.732 2.255 -1.206 -0.061 RESID 90 (H): 4.595 ----- -1.348 -1.590 1.331 -0.564 RESID 91 (E): 11.269 ----- ----- ----- ----- 0.747 DATA CS_STAT_INFO N RMS: 6.023 ppm Count: 65 Average Difference: 1.109 +/- 5.966 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.379 ppm Count: 66 Average Difference: -1.555 +/- 1.814 ppm DATA CS_STAT_INFO CA RMS: 3.414 ppm Count: 68 Average Difference: -2.275 +/- 2.565 ppm DATA CS_STAT_INFO CB RMS: 2.083 ppm Count: 55 Average Difference: 0.515 +/- 2.037 ppm DATA CS_STAT_INFO HN RMS: 1.131 ppm Count: 65 Average Difference: 0.051 +/- 1.139 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 175.043 2.054 RESID 20 (R): CA 60.100 60.100 55.758 4.341 RESID 20 (R): CB 31.000 31.000 30.970 0.031 RESID 21 (E): N 116.519 116.519 120.345 -3.826 RESID 21 (E): C 175.055 175.055 175.901 -0.846 RESID 21 (E): CA 55.600 55.600 54.375 1.225 RESID 21 (E): CB 35.700 35.700 33.707 1.993 RESID 21 (E): H 9.468 9.468 9.094 0.374 RESID 22 (G): N 122.197 122.197 110.633 11.564 RESID 22 (G): C 180.081 180.081 174.419 5.662 RESID 22 (G): H 10.096 10.096 9.205 0.891 RESID 23 (D): N 113.764 113.764 126.283 -12.519 RESID 23 (D): C 178.957 178.957 175.491 3.466 RESID 23 (D): CA 55.500 55.500 53.723 1.777 RESID 23 (D): H 8.115 8.115 9.242 -1.127 RESID 24 (K): N 131.954 131.954 127.793 4.161 RESID 24 (K): C 176.539 176.539 175.241 1.298 RESID 24 (K): CA 58.200 58.200 55.215 2.985 RESID 24 (K): CB 31.700 31.700 34.469 -2.769 RESID 24 (K): H 9.484 9.484 8.992 0.492 RESID 25 (H): N 119.313 119.313 128.347 -9.034 RESID 25 (H): C 172.815 172.815 174.515 -1.700 RESID 25 (H): CA 55.500 55.500 54.180 1.320 RESID 25 (H): CB 30.800 30.800 31.997 -1.198 RESID 25 (H): H 9.589 9.589 8.590 0.999 RESID 26 (K): N 115.394 115.394 126.526 -11.132 RESID 26 (K): C 174.608 174.608 175.753 -1.145 RESID 26 (K): CA 55.400 55.400 57.670 -2.270 RESID 26 (K): CB 39.100 39.100 32.238 6.862 RESID 26 (K): H 7.095 7.095 8.071 -0.976 RESID 27 (L): N 126.263 126.263 119.483 6.780 RESID 27 (L): C 175.637 175.637 176.711 -1.074 RESID 27 (L): CA 52.800 52.800 54.656 -1.856 RESID 27 (L): CB 43.700 43.700 42.256 1.444 RESID 27 (L): H 9.595 9.595 7.062 2.533 RESID 28 (K): N 124.436 124.436 125.607 -1.171 RESID 28 (K): C 177.395 177.395 176.096 1.299 RESID 28 (K): CA 55.200 55.200 56.539 -1.339 RESID 28 (K): H 9.711 9.711 8.717 0.994 RESID 29 (K): N 121.980 121.980 119.252 2.728 RESID 29 (K): C 177.400 177.400 174.917 2.483 RESID 29 (K): CA 62.700 62.700 56.094 6.606 RESID 29 (K): H 9.084 9.084 7.450 1.634 RESID 30 (S): N 111.519 111.519 112.877 -1.358 RESID 30 (S): C 176.950 176.950 172.836 4.114 RESID 30 (S): CA 61.100 61.100 56.550 4.550 RESID 30 (S): CB 61.300 61.300 66.306 -5.006 RESID 30 (S): H 8.267 8.267 7.115 1.152 RESID 31 (E): N 123.792 123.792 119.306 4.486 RESID 31 (E): C 179.463 179.463 176.658 2.805 RESID 31 (E): CA 60.100 60.100 55.246 4.854 RESID 31 (E): CB 29.200 29.200 31.667 -2.467 RESID 31 (E): H 6.603 6.603 9.570 -2.967 RESID 32 (L): N 121.954 121.954 124.873 -2.919 RESID 32 (L): C 176.995 176.995 175.599 1.396 RESID 32 (L): CA 57.900 57.900 55.512 2.388 RESID 32 (L): CB 42.300 42.300 42.291 0.009 RESID 32 (L): H 8.936 8.936 9.062 -0.126 RESID 33 (K): N 118.576 118.576 128.603 -10.027 RESID 33 (K): C 176.714 176.714 174.867 1.847 RESID 33 (K): CA 60.500 60.500 54.557 5.943 RESID 33 (K): CB 32.900 32.900 34.765 -1.865 RESID 33 (K): H 8.390 8.390 9.223 -0.833 RESID 34 (E): N 116.152 116.152 128.031 -11.879 RESID 34 (E): C 177.689 177.689 175.259 2.430 RESID 34 (E): CA 59.400 59.400 55.907 3.493 RESID 34 (E): CB 29.400 29.400 30.993 -1.593 RESID 34 (E): H 7.326 7.326 8.110 -0.784 RESID 35 (L): N 123.632 123.632 127.048 -3.416 RESID 35 (L): C 178.845 178.845 176.331 2.514 RESID 35 (L): CA 59.800 59.800 52.771 7.029 RESID 35 (L): CB 42.000 42.000 43.392 -1.392 RESID 35 (L): H 7.978 7.978 8.834 -0.856 RESID 36 (I): C 178.328 178.328 175.675 2.653 RESID 36 (I): CA 66.300 66.300 62.821 3.479 RESID 36 (I): CB 38.700 38.700 38.319 0.381 RESID 37 (N): N 118.242 118.242 112.483 5.759 RESID 37 (N): C 177.052 177.052 176.523 0.529 RESID 37 (N): CA 54.800 54.800 52.992 1.808 RESID 37 (N): CB 37.500 37.500 37.739 -0.239 RESID 37 (N): H 8.336 8.336 8.334 0.002 RESID 38 (N): N 114.845 114.845 118.601 -3.756 RESID 38 (N): C 176.578 176.578 174.619 1.959 RESID 38 (N): CA 55.200 55.200 52.696 2.504 RESID 38 (N): H 8.213 8.213 7.967 0.246 RESID 39 (E): N 113.797 113.797 120.941 -7.144 RESID 39 (E): C 177.689 177.689 174.549 3.140 RESID 39 (E): CA 55.200 55.200 56.524 -1.324 RESID 39 (E): CB 31.300 31.300 31.410 -0.110 RESID 39 (E): H 8.522 8.522 8.659 -0.137 RESID 40 (L): N 119.982 119.982 122.688 -2.706 RESID 40 (L): C 177.212 177.212 175.690 1.522 RESID 40 (L): CA 54.100 54.100 53.498 0.602 RESID 40 (L): CB 42.700 42.700 44.371 -1.671 RESID 40 (L): H 7.552 7.552 8.678 -1.126 RESID 41 (S): N 114.635 114.635 120.350 -5.715 RESID 41 (S): C 175.688 175.688 172.624 3.064 RESID 41 (S): CA 60.800 60.800 57.107 3.693 RESID 41 (S): CB 64.100 64.100 66.870 -2.770 RESID 41 (S): H 7.592 7.592 9.186 -1.594 RESID 42 (H): N 122.397 122.397 115.642 6.755 RESID 42 (H): C 175.523 175.523 172.607 2.916 RESID 42 (H): CA 58.700 58.700 55.236 3.465 RESID 42 (H): H 10.406 10.406 8.235 2.171 RESID 43 (F): N 117.618 117.618 121.479 -3.861 RESID 43 (F): C 177.431 177.431 175.926 1.505 RESID 43 (F): CA 58.800 58.800 55.546 3.254 RESID 43 (F): H 7.785 7.785 8.647 -0.862 RESID 44 (L): N 120.185 120.185 125.892 -5.707 RESID 44 (L): C 175.829 175.829 176.294 -0.465 RESID 44 (L): CA 53.800 53.800 56.081 -2.281 RESID 44 (L): CB 45.000 45.000 42.682 2.318 RESID 44 (L): H 8.533 8.533 8.756 -0.223 RESID 45 (E): N 121.499 121.499 120.743 0.756 RESID 45 (E): C 175.060 175.060 177.358 -2.298 RESID 45 (E): CA 56.600 56.600 56.199 0.401 RESID 45 (E): CB 30.600 30.600 29.092 1.508 RESID 45 (E): H 8.130 8.130 8.473 -0.343 RESID 46 (E): N 122.480 122.480 125.429 -2.949 RESID 46 (E): C 176.861 176.861 176.068 0.793 RESID 46 (E): CA 56.800 56.800 57.697 -0.897 RESID 46 (E): CB 30.700 30.700 29.065 1.635 RESID 46 (E): H 8.123 8.123 8.733 -0.610 RESID 47 (I): N 127.680 127.680 118.743 8.937 RESID 47 (I): C 175.931 175.931 176.084 -0.153 RESID 47 (I): CA 62.100 62.100 61.224 0.876 RESID 47 (I): CB 38.600 38.600 37.827 0.773 RESID 47 (I): H 9.897 9.897 7.717 2.180 RESID 48 (K): N 126.846 126.846 124.152 2.694 RESID 48 (K): C 175.896 175.896 175.988 -0.092 RESID 48 (K): CA 56.600 56.600 54.081 2.519 RESID 48 (K): CB 34.700 34.700 33.992 0.708 RESID 48 (K): H 9.077 9.077 7.439 1.638 RESID 49 (E): C 179.470 179.470 176.694 2.776 RESID 49 (E): CA 55.600 55.600 57.217 -1.617 RESID 49 (E): CB 31.800 31.800 29.674 2.126 RESID 50 (Q): N 125.850 125.850 120.278 5.572 RESID 50 (Q): C 176.883 176.883 177.204 -0.321 RESID 50 (Q): CA 58.500 58.500 57.550 0.950 RESID 50 (Q): CB 28.400 28.400 28.612 -0.212 RESID 50 (Q): H 9.041 9.041 8.789 0.252 RESID 51 (E): N 117.404 117.404 113.012 4.392 RESID 51 (E): C 178.262 178.262 175.405 2.857 RESID 51 (E): CA 59.700 59.700 55.871 3.829 RESID 51 (E): CB 29.300 29.300 29.941 -0.641 RESID 51 (E): H 9.352 9.352 7.382 1.970 RESID 52 (V): N 118.888 118.888 122.231 -3.343 RESID 52 (V): C 177.677 177.677 174.844 2.833 RESID 52 (V): CA 66.100 66.100 61.899 4.201 RESID 52 (V): CB 31.700 31.700 31.064 0.636 RESID 52 (V): H 7.247 7.247 7.201 0.046 RESID 53 (V): N 119.906 119.906 123.448 -3.542 RESID 53 (V): C 176.742 176.742 174.775 1.967 RESID 53 (V): CA 66.200 66.200 60.514 5.686 RESID 53 (V): CB 31.600 31.600 34.543 -2.943 RESID 53 (V): H 7.264 7.264 8.890 -1.626 RESID 54 (D): N 121.483 121.483 121.166 0.317 RESID 54 (D): C 178.291 178.291 174.722 3.569 RESID 54 (D): CA 58.200 58.200 52.378 5.822 RESID 54 (D): CB 40.000 40.000 43.259 -3.259 RESID 54 (D): H 8.524 8.524 9.080 -0.556 RESID 55 (K): N 120.875 120.875 128.327 -7.452 RESID 55 (K): C 179.054 179.054 176.355 2.699 RESID 55 (K): CA 58.900 58.900 55.417 3.483 RESID 55 (K): CB 32.200 32.200 32.369 -0.169 RESID 55 (K): H 7.580 7.580 8.899 -1.319 RESID 56 (V): N 121.960 121.960 124.141 -2.181 RESID 56 (V): C 178.221 178.221 174.938 3.283 RESID 56 (V): CA 67.000 67.000 61.213 5.787 RESID 56 (V): CB 31.700 31.700 33.505 -1.805 RESID 56 (V): H 8.279 8.279 8.814 -0.535 RESID 57 (M): N 118.815 118.815 126.327 -7.512 RESID 57 (M): C 176.888 176.888 175.283 1.605 RESID 57 (M): CA 57.900 57.900 54.400 3.500 RESID 57 (M): CB 32.900 32.900 32.791 0.109 RESID 57 (M): H 8.467 8.467 8.957 -0.490 RESID 58 (E): N 117.894 117.894 125.859 -7.965 RESID 58 (E): C 178.510 178.510 176.435 2.075 RESID 58 (E): CA 59.400 59.400 57.412 1.988 RESID 58 (E): CB 29.800 29.800 30.615 -0.815 RESID 58 (E): H 8.073 8.073 8.708 -0.635 RESID 59 (T): N 113.244 113.244 112.906 0.338 RESID 59 (T): C 174.778 174.778 172.937 1.841 RESID 59 (T): CA 65.600 65.600 59.840 5.760 RESID 59 (T): CB 69.600 69.600 70.625 -1.025 RESID 59 (T): H 7.739 7.739 7.433 0.306 RESID 60 (L): N 119.636 119.636 123.525 -3.889 RESID 60 (L): C 177.561 177.561 177.218 0.343 RESID 60 (L): CA 55.600 55.600 56.292 -0.692 RESID 60 (L): CB 43.300 43.300 41.010 2.291 RESID 60 (L): H 7.643 7.643 8.624 -0.981 RESID 61 (D): N 117.424 117.424 125.092 -7.668 RESID 61 (D): C 175.915 175.915 174.382 1.533 RESID 61 (D): CA 54.600 54.600 53.731 0.869 RESID 61 (D): H 7.984 7.984 8.556 -0.572 RESID 62 (N): N 127.650 127.650 122.346 5.304 RESID 62 (N): C 175.905 175.905 174.371 1.534 RESID 62 (N): CA 54.900 54.900 52.887 2.013 RESID 62 (N): CB 40.400 40.400 39.075 1.325 RESID 62 (N): H 9.032 9.032 7.925 1.107 RESID 63 (D): N 116.676 116.676 123.462 -6.786 RESID 63 (D): C 177.604 177.604 175.046 2.558 RESID 63 (D): CA 53.400 53.400 50.580 2.821 RESID 63 (D): CB 40.200 40.200 45.137 -4.937 RESID 63 (D): H 8.302 8.302 9.629 -1.327 RESID 64 (G): N 109.334 109.334 109.670 -0.336 RESID 64 (G): C 174.834 174.834 174.505 0.329 RESID 64 (G): CA 47.700 47.700 43.255 4.445 RESID 64 (G): H 7.681 7.681 9.059 -1.378 RESID 65 (D): N 120.960 120.960 125.371 -4.411 RESID 65 (D): C 177.010 177.010 174.593 2.417 RESID 65 (D): CA 53.800 53.800 53.808 -0.008 RESID 65 (D): CB 40.300 40.300 41.249 -0.949 RESID 65 (D): H 8.386 8.386 9.160 -0.774 RESID 66 (G): N 113.875 113.875 117.204 -3.329 RESID 66 (G): C 172.343 172.343 174.204 -1.861 RESID 66 (G): CA 45.900 45.900 42.790 3.110 RESID 66 (G): H 10.212 10.212 8.832 1.380 RESID 67 (E): N 118.701 118.701 125.607 -6.906 RESID 67 (E): C 174.711 174.711 176.183 -1.472 RESID 67 (E): CA 55.200 55.200 56.028 -0.827 RESID 67 (E): H 7.949 7.949 8.963 -1.014 RESID 68 (C): N 124.753 124.753 126.492 -1.739 RESID 68 (C): C 174.411 174.411 176.115 -1.704 RESID 68 (C): CA 57.000 57.000 62.012 -5.012 RESID 68 (C): CB 28.100 28.100 27.926 0.174 RESID 68 (C): H 9.486 9.486 8.442 1.044 RESID 69 (D): N 132.376 132.376 116.704 15.672 RESID 69 (D): C 175.307 175.307 175.968 -0.661 RESID 69 (D): CA 53.300 53.300 54.412 -1.112 RESID 69 (D): CB 40.600 40.600 40.869 -0.269 RESID 69 (D): H 9.911 9.911 8.452 1.459 RESID 70 (F): N 119.131 119.131 120.395 -1.264 RESID 70 (F): C 176.482 176.482 175.150 1.332 RESID 70 (F): CA 62.900 62.900 58.019 4.881 RESID 70 (F): CB 39.100 39.100 40.910 -1.810 RESID 70 (F): H 9.075 9.075 7.398 1.677 RESID 71 (Q): N 119.323 119.323 118.050 1.273 RESID 71 (Q): C 179.517 179.517 173.887 5.630 RESID 71 (Q): CA 60.100 60.100 56.971 3.128 RESID 71 (Q): CB 28.200 28.200 27.617 0.583 RESID 71 (Q): H 8.047 8.047 8.396 -0.349 RESID 72 (E): N 123.228 123.228 115.683 7.545 RESID 72 (E): C 179.337 179.337 175.010 4.327 RESID 72 (E): CA 58.900 58.900 54.955 3.945 RESID 72 (E): CB 30.300 30.300 33.222 -2.922 RESID 72 (E): H 9.061 9.061 7.224 1.837 RESID 73 (F): N 123.155 123.155 118.954 4.201 RESID 73 (F): C 176.497 176.497 175.600 0.897 RESID 73 (F): CA 60.800 60.800 57.196 3.604 RESID 73 (F): CB 39.700 39.700 40.445 -0.745 RESID 73 (F): H 8.863 8.863 9.362 -0.499 RESID 74 (M): N 119.622 119.622 123.073 -3.451 RESID 74 (M): C 178.476 178.476 174.771 3.705 RESID 74 (M): CA 56.200 56.200 55.765 0.435 RESID 74 (M): CB 30.400 30.400 33.591 -3.191 RESID 74 (M): H 8.217 8.217 8.973 -0.756 RESID 75 (A): N 123.073 123.073 128.210 -5.137 RESID 75 (A): C 180.129 180.129 175.105 5.024 RESID 75 (A): CA 55.200 55.200 50.556 4.644 RESID 75 (A): H 7.490 7.490 9.241 -1.751 RESID 76 (F): N 122.171 122.171 122.227 -0.056 RESID 76 (F): C 176.365 176.365 174.843 1.522 RESID 76 (F): CA 59.800 59.800 57.315 2.485 RESID 76 (F): CB 38.600 38.600 42.757 -4.157 RESID 76 (F): H 7.676 7.676 8.294 -0.618 RESID 77 (V): N 119.765 119.765 123.545 -3.780 RESID 77 (V): C 179.175 179.175 177.784 1.391 RESID 77 (V): CA 66.800 66.800 59.846 6.954 RESID 77 (V): CB 31.200 31.200 32.636 -1.436 RESID 77 (V): H 8.498 8.498 8.622 -0.124 RESID 78 (A): N 123.880 123.880 122.438 1.442 RESID 78 (A): C 178.630 178.630 177.428 1.202 RESID 78 (A): CA 56.100 56.100 55.200 0.900 RESID 78 (A): CB 18.300 18.300 18.760 -0.460 RESID 78 (A): H 8.193 8.193 8.760 -0.567 RESID 79 (M): N 120.537 120.537 114.533 6.004 RESID 79 (M): C 178.430 178.430 176.767 1.663 RESID 79 (M): CA 59.500 59.500 54.601 4.899 RESID 79 (M): CB 32.800 32.800 31.908 0.892 RESID 79 (M): H 7.883 7.883 7.726 0.157 RESID 80 (V): N 120.374 120.374 120.071 0.303 RESID 80 (V): CA 66.200 66.200 61.952 4.248 RESID 80 (V): H 8.299 8.299 8.007 0.292 RESID 82 (T): C 175.144 175.144 172.720 2.424 RESID 82 (T): CA 65.800 65.800 61.088 4.712 RESID 83 (A): N 123.244 123.244 123.021 0.223 RESID 83 (A): C 178.574 178.574 175.096 3.478 RESID 83 (A): CA 53.900 53.900 50.239 3.662 RESID 83 (A): CB 19.000 19.000 21.899 -2.899 RESID 83 (A): H 7.587 7.587 8.783 -1.196 RESID 84 (C): N 116.910 116.910 116.799 0.111 RESID 84 (C): CA 59.800 59.800 57.367 2.433 RESID 84 (C): CB 27.900 27.900 29.705 -1.805 RESID 84 (C): H 7.788 7.788 8.610 -0.822 RESID 86 (E): CA 58.600 58.600 57.655 0.945 RESID 86 (E): CB 29.400 29.400 30.265 -0.865 RESID 87 (F): N 118.550 118.550 119.576 -1.026 RESID 87 (F): C 175.597 175.597 174.649 0.948 RESID 87 (F): CA 59.100 59.100 57.540 1.560 RESID 87 (F): CB 39.400 39.400 40.335 -0.935 RESID 87 (F): H 7.838 7.838 7.720 0.118 RESID 88 (F): N 118.438 118.438 125.067 -6.629 RESID 88 (F): C 175.241 175.241 176.110 -0.869 RESID 88 (F): CA 58.200 58.200 57.788 0.412 RESID 88 (F): CB 39.700 39.700 37.818 1.882 RESID 88 (F): H 7.718 7.718 8.469 -0.751 RESID 89 (E): N 121.366 121.366 126.609 -5.243 RESID 89 (E): C 175.437 175.437 177.217 -1.780 RESID 89 (E): CA 56.600 56.600 54.331 2.269 RESID 89 (E): CB 30.300 30.300 31.346 -1.046 RESID 89 (E): H 7.959 7.959 8.075 -0.116 RESID 90 (H): N 120.349 120.349 115.980 4.369 RESID 90 (H): C 173.652 173.652 175.457 -1.805 RESID 90 (H): CA 55.800 55.800 57.869 -2.069 RESID 90 (H): CB 30.100 30.100 29.189 0.911 RESID 90 (H): H 8.116 8.116 8.686 -0.570 RESID 91 (E): N 127.965 127.965 117.558 10.407 RESID 91 (E): H 8.235 8.235 7.559 0.676 N HA C CA CB H RESID 21 (E): -3.826 ----- -0.846 1.225 1.993 0.374 RESID 22 (G): 11.564 ----- 5.662 ----- ----- 0.891 RESID 23 (D): -12.519 ----- 3.466 1.777 ----- -1.127 RESID 24 (K): 4.161 ----- 1.298 2.985 -2.769 0.492 RESID 25 (H): -9.034 ----- -1.700 1.320 -1.198 0.999 RESID 26 (K): -11.132 ----- -1.145 -2.270 6.862 -0.976 RESID 27 (L): 6.780 ----- -1.074 -1.856 1.444 2.533 RESID 28 (K): -1.171 ----- 1.299 -1.339 ----- 0.994 RESID 29 (K): 2.728 ----- 2.483 6.606 ----- 1.634 RESID 30 (S): -1.358 ----- 4.114 4.550 -5.006 1.152 RESID 31 (E): 4.486 ----- 2.805 4.854 -2.467 -2.967 RESID 32 (L): -2.919 ----- 1.396 2.388 0.009 -0.126 RESID 33 (K): -10.027 ----- 1.847 5.943 -1.865 -0.833 RESID 34 (E): -11.879 ----- 2.430 3.493 -1.593 -0.784 RESID 35 (L): -3.416 ----- 2.514 7.029 -1.392 -0.856 RESID 36 (I): ----- ----- 2.653 3.479 0.381 ----- RESID 37 (N): 5.759 ----- 0.529 1.808 -0.239 0.002 RESID 38 (N): -3.756 ----- 1.959 2.504 ----- 0.246 RESID 39 (E): -7.144 ----- 3.140 -1.324 -0.110 -0.137 RESID 40 (L): -2.706 ----- 1.522 0.602 -1.671 -1.126 RESID 41 (S): -5.715 ----- 3.064 3.693 -2.770 -1.594 RESID 42 (H): 6.755 ----- 2.916 3.465 ----- 2.171 RESID 43 (F): -3.861 ----- 1.505 3.254 ----- -0.862 RESID 44 (L): -5.707 ----- -0.465 -2.281 2.318 -0.223 RESID 45 (E): 0.756 ----- -2.298 0.401 1.508 -0.343 RESID 46 (E): -2.949 ----- 0.793 -0.897 1.635 -0.610 RESID 47 (I): 8.937 ----- -0.153 0.876 0.773 2.180 RESID 48 (K): 2.694 ----- -0.092 2.519 0.708 1.638 RESID 49 (E): ----- ----- 2.776 -1.617 2.126 ----- RESID 50 (Q): 5.572 ----- -0.321 0.950 -0.212 0.252 RESID 51 (E): 4.392 ----- 2.857 3.829 -0.641 1.970 RESID 52 (V): -3.343 ----- 2.833 4.201 0.636 0.046 RESID 53 (V): -3.542 ----- 1.967 5.686 -2.943 -1.626 RESID 54 (D): 0.317 ----- 3.569 5.822 -3.259 -0.556 RESID 55 (K): -7.452 ----- 2.699 3.483 -0.169 -1.319 RESID 56 (V): -2.181 ----- 3.283 5.787 -1.805 -0.535 RESID 57 (M): -7.512 ----- 1.605 3.500 0.109 -0.490 RESID 58 (E): -7.965 ----- 2.075 1.988 -0.815 -0.635 RESID 59 (T): 0.338 ----- 1.841 5.760 -1.025 0.306 RESID 60 (L): -3.889 ----- 0.343 -0.692 2.291 -0.981 RESID 61 (D): -7.668 ----- 1.533 0.869 ----- -0.572 RESID 62 (N): 5.304 ----- 1.534 2.013 1.325 1.107 RESID 63 (D): -6.786 ----- 2.558 2.821 -4.937 -1.327 RESID 64 (G): -0.336 ----- 0.329 4.445 ----- -1.378 RESID 65 (D): -4.411 ----- 2.417 -0.008 -0.949 -0.774 RESID 66 (G): -3.329 ----- -1.861 3.110 ----- 1.380 RESID 67 (E): -6.906 ----- -1.472 -0.827 ----- -1.014 RESID 68 (C): -1.739 ----- -1.704 -5.012 0.174 1.044 RESID 69 (D): 15.672 ----- -0.661 -1.112 -0.269 1.459 RESID 70 (F): -1.264 ----- 1.332 4.881 -1.810 1.677 RESID 71 (Q): 1.273 ----- 5.630 3.128 0.583 -0.349 RESID 72 (E): 7.545 ----- 4.327 3.945 -2.922 1.837 RESID 73 (F): 4.201 ----- 0.897 3.604 -0.745 -0.499 RESID 74 (M): -3.451 ----- 3.705 0.435 -3.191 -0.756 RESID 75 (A): -5.137 ----- 5.024 4.644 ----- -1.751 RESID 76 (F): -0.056 ----- 1.522 2.485 -4.157 -0.618 RESID 77 (V): -3.780 ----- 1.391 6.954 -1.436 -0.124 RESID 78 (A): 1.442 ----- 1.202 0.900 -0.460 -0.567 RESID 79 (M): 6.004 ----- 1.663 4.899 0.892 0.157 RESID 80 (V): 0.303 ----- ----- 4.248 ----- 0.292 RESID 82 (T): ----- ----- 2.424 4.712 ----- ----- RESID 83 (A): 0.223 ----- 3.478 3.662 -2.899 -1.196 RESID 84 (C): 0.111 ----- ----- 2.433 -1.805 -0.822 RESID 86 (E): ----- ----- ----- 0.945 -0.865 ----- RESID 87 (F): -1.026 ----- 0.948 1.560 -0.935 0.118 RESID 88 (F): -6.629 ----- -0.869 0.412 1.882 -0.751 RESID 89 (E): -5.243 ----- -1.780 2.269 -1.046 -0.116 RESID 90 (H): 4.369 ----- -1.805 -2.069 0.911 -0.570 RESID 91 (E): 10.407 ----- ----- ----- ----- 0.676 DATA CS_STAT_INFO N RMS: 5.939 ppm Count: 65 Average Difference: 1.087 +/- 5.884 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.392 ppm Count: 66 Average Difference: -1.499 +/- 1.878 ppm DATA CS_STAT_INFO CA RMS: 3.453 ppm Count: 68 Average Difference: -2.326 +/- 2.571 ppm DATA CS_STAT_INFO CB RMS: 2.121 ppm Count: 55 Average Difference: 0.578 +/- 2.060 ppm DATA CS_STAT_INFO HN RMS: 1.117 ppm Count: 65 Average Difference: 0.066 +/- 1.124 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 174.777 2.320 RESID 20 (R): CA 60.100 60.100 55.598 4.502 RESID 20 (R): CB 31.000 31.000 30.921 0.079 RESID 21 (E): N 116.519 116.519 121.018 -4.499 RESID 21 (E): C 175.055 175.055 176.076 -1.021 RESID 21 (E): CA 55.600 55.600 54.821 0.779 RESID 21 (E): CB 35.700 35.700 33.262 2.438 RESID 21 (E): H 9.468 9.468 9.009 0.459 RESID 22 (G): N 122.197 122.197 113.150 9.047 RESID 22 (G): C 180.081 180.081 174.010 6.071 RESID 22 (G): H 10.096 10.096 9.265 0.831 RESID 23 (D): N 113.764 113.764 126.345 -12.581 RESID 23 (D): C 178.957 178.957 175.308 3.649 RESID 23 (D): CA 55.500 55.500 53.561 1.939 RESID 23 (D): H 8.115 8.115 9.285 -1.170 RESID 24 (K): N 131.954 131.954 128.073 3.881 RESID 24 (K): C 176.539 176.539 175.287 1.252 RESID 24 (K): CA 58.200 58.200 55.071 3.129 RESID 24 (K): CB 31.700 31.700 33.670 -1.970 RESID 24 (K): H 9.484 9.484 9.268 0.216 RESID 25 (H): N 119.313 119.313 128.080 -8.767 RESID 25 (H): C 172.815 172.815 174.369 -1.554 RESID 25 (H): CA 55.500 55.500 54.698 0.802 RESID 25 (H): CB 30.800 30.800 32.206 -1.406 RESID 25 (H): H 9.589 9.589 8.899 0.690 RESID 26 (K): N 115.394 115.394 125.989 -10.595 RESID 26 (K): C 174.608 174.608 175.144 -0.536 RESID 26 (K): CA 55.400 55.400 55.884 -0.484 RESID 26 (K): CB 39.100 39.100 31.897 7.203 RESID 26 (K): H 7.095 7.095 8.265 -1.170 RESID 27 (L): N 126.263 126.263 120.781 5.482 RESID 27 (L): C 175.637 175.637 176.221 -0.584 RESID 27 (L): CA 52.800 52.800 53.717 -0.917 RESID 27 (L): CB 43.700 43.700 41.717 1.983 RESID 27 (L): H 9.595 9.595 6.968 2.627 RESID 28 (K): N 124.436 124.436 123.526 0.910 RESID 28 (K): C 177.395 177.395 175.876 1.519 RESID 28 (K): CA 55.200 55.200 56.217 -1.017 RESID 28 (K): H 9.711 9.711 8.224 1.487 RESID 29 (K): N 121.980 121.980 119.349 2.631 RESID 29 (K): C 177.400 177.400 174.593 2.807 RESID 29 (K): CA 62.700 62.700 55.772 6.928 RESID 29 (K): H 9.084 9.084 7.321 1.763 RESID 30 (S): N 111.519 111.519 112.883 -1.364 RESID 30 (S): C 176.950 176.950 172.916 4.034 RESID 30 (S): CA 61.100 61.100 56.158 4.942 RESID 30 (S): CB 61.300 61.300 65.815 -4.515 RESID 30 (S): H 8.267 8.267 7.004 1.263 RESID 31 (E): N 123.792 123.792 119.688 4.104 RESID 31 (E): C 179.463 179.463 176.869 2.594 RESID 31 (E): CA 60.100 60.100 55.314 4.786 RESID 31 (E): CB 29.200 29.200 31.403 -2.203 RESID 31 (E): H 6.603 6.603 9.547 -2.944 RESID 32 (L): N 121.954 121.954 124.888 -2.934 RESID 32 (L): C 176.995 176.995 175.709 1.286 RESID 32 (L): CA 57.900 57.900 55.310 2.590 RESID 32 (L): CB 42.300 42.300 42.100 0.200 RESID 32 (L): H 8.936 8.936 9.006 -0.070 RESID 33 (K): N 118.576 118.576 128.630 -10.054 RESID 33 (K): C 176.714 176.714 175.151 1.563 RESID 33 (K): CA 60.500 60.500 54.926 5.574 RESID 33 (K): CB 32.900 32.900 34.163 -1.263 RESID 33 (K): H 8.390 8.390 9.183 -0.793 RESID 34 (E): N 116.152 116.152 128.012 -11.860 RESID 34 (E): C 177.689 177.689 175.451 2.238 RESID 34 (E): CA 59.400 59.400 56.052 3.348 RESID 34 (E): CB 29.400 29.400 30.817 -1.417 RESID 34 (E): H 7.326 7.326 8.243 -0.917 RESID 35 (L): N 123.632 123.632 126.855 -3.223 RESID 35 (L): C 178.845 178.845 176.410 2.435 RESID 35 (L): CA 59.800 59.800 51.642 8.158 RESID 35 (L): CB 42.000 42.000 42.974 -0.974 RESID 35 (L): H 7.978 7.978 8.689 -0.711 RESID 36 (I): C 178.328 178.328 176.007 2.321 RESID 36 (I): CA 66.300 66.300 62.739 3.561 RESID 36 (I): CB 38.700 38.700 38.334 0.366 RESID 37 (N): N 118.242 118.242 113.324 4.918 RESID 37 (N): C 177.052 177.052 176.744 0.308 RESID 37 (N): CA 54.800 54.800 53.145 1.655 RESID 37 (N): CB 37.500 37.500 37.868 -0.368 RESID 37 (N): H 8.336 8.336 8.471 -0.135 RESID 38 (N): N 114.845 114.845 119.181 -4.336 RESID 38 (N): C 176.578 176.578 174.547 2.031 RESID 38 (N): CA 55.200 55.200 52.867 2.333 RESID 38 (N): H 8.213 8.213 7.955 0.258 RESID 39 (E): N 113.797 113.797 120.791 -6.994 RESID 39 (E): C 177.689 177.689 174.251 3.438 RESID 39 (E): CA 55.200 55.200 56.320 -1.120 RESID 39 (E): CB 31.300 31.300 31.374 -0.074 RESID 39 (E): H 8.522 8.522 8.477 0.045 RESID 40 (L): N 119.982 119.982 121.992 -2.010 RESID 40 (L): C 177.212 177.212 175.450 1.762 RESID 40 (L): CA 54.100 54.100 53.049 1.051 RESID 40 (L): CB 42.700 42.700 44.336 -1.636 RESID 40 (L): H 7.552 7.552 8.425 -0.873 RESID 41 (S): N 114.635 114.635 119.383 -4.748 RESID 41 (S): C 175.688 175.688 172.642 3.046 RESID 41 (S): CA 60.800 60.800 57.031 3.769 RESID 41 (S): CB 64.100 64.100 66.936 -2.836 RESID 41 (S): H 7.592 7.592 8.967 -1.375 RESID 42 (H): N 122.397 122.397 115.921 6.476 RESID 42 (H): C 175.523 175.523 172.914 2.609 RESID 42 (H): CA 58.700 58.700 55.307 3.393 RESID 42 (H): H 10.406 10.406 8.361 2.045 RESID 43 (F): N 117.618 117.618 123.292 -5.674 RESID 43 (F): C 177.431 177.431 175.958 1.473 RESID 43 (F): CA 58.800 58.800 55.536 3.264 RESID 43 (F): H 7.785 7.785 8.426 -0.641 RESID 44 (L): N 120.185 120.185 125.666 -5.481 RESID 44 (L): C 175.829 175.829 176.269 -0.440 RESID 44 (L): CA 53.800 53.800 56.427 -2.627 RESID 44 (L): CB 45.000 45.000 42.763 2.237 RESID 44 (L): H 8.533 8.533 8.835 -0.302 RESID 45 (E): N 121.499 121.499 118.934 2.565 RESID 45 (E): C 175.060 175.060 177.467 -2.407 RESID 45 (E): CA 56.600 56.600 56.790 -0.190 RESID 45 (E): CB 30.600 30.600 28.170 2.430 RESID 45 (E): H 8.130 8.130 8.235 -0.105 RESID 46 (E): N 122.480 122.480 125.149 -2.669 RESID 46 (E): C 176.861 176.861 176.206 0.655 RESID 46 (E): CA 56.800 56.800 57.617 -0.817 RESID 46 (E): CB 30.700 30.700 29.233 1.467 RESID 46 (E): H 8.123 8.123 8.367 -0.244 RESID 47 (I): N 127.680 127.680 118.325 9.355 RESID 47 (I): C 175.931 175.931 175.599 0.332 RESID 47 (I): CA 62.100 62.100 61.073 1.027 RESID 47 (I): CB 38.600 38.600 37.846 0.754 RESID 47 (I): H 9.897 9.897 7.720 2.177 RESID 48 (K): N 126.846 126.846 124.449 2.397 RESID 48 (K): C 175.896 175.896 175.966 -0.070 RESID 48 (K): CA 56.600 56.600 53.965 2.635 RESID 48 (K): CB 34.700 34.700 34.403 0.297 RESID 48 (K): H 9.077 9.077 7.448 1.629 RESID 49 (E): C 179.470 179.470 176.779 2.691 RESID 49 (E): CA 55.600 55.600 57.458 -1.857 RESID 49 (E): CB 31.800 31.800 29.648 2.152 RESID 50 (Q): N 125.850 125.850 119.001 6.849 RESID 50 (Q): C 176.883 176.883 176.878 0.005 RESID 50 (Q): CA 58.500 58.500 58.720 -0.220 RESID 50 (Q): CB 28.400 28.400 28.844 -0.444 RESID 50 (Q): H 9.041 9.041 8.835 0.206 RESID 51 (E): N 117.404 117.404 112.253 5.151 RESID 51 (E): C 178.262 178.262 175.665 2.597 RESID 51 (E): CA 59.700 59.700 55.650 4.050 RESID 51 (E): CB 29.300 29.300 29.944 -0.644 RESID 51 (E): H 9.352 9.352 7.476 1.876 RESID 52 (V): N 118.888 118.888 122.713 -3.825 RESID 52 (V): C 177.677 177.677 174.623 3.054 RESID 52 (V): CA 66.100 66.100 61.573 4.527 RESID 52 (V): CB 31.700 31.700 31.028 0.672 RESID 52 (V): H 7.247 7.247 7.318 -0.071 RESID 53 (V): N 119.906 119.906 123.535 -3.629 RESID 53 (V): C 176.742 176.742 175.107 1.635 RESID 53 (V): CA 66.200 66.200 60.763 5.437 RESID 53 (V): CB 31.600 31.600 34.264 -2.664 RESID 53 (V): H 7.264 7.264 8.067 -0.803 RESID 54 (D): N 121.483 121.483 120.846 0.637 RESID 54 (D): C 178.291 178.291 174.555 3.736 RESID 54 (D): CA 58.200 58.200 52.278 5.922 RESID 54 (D): CB 40.000 40.000 44.080 -4.080 RESID 54 (D): H 8.524 8.524 9.073 -0.549 RESID 55 (K): N 120.875 120.875 127.941 -7.066 RESID 55 (K): C 179.054 179.054 176.216 2.838 RESID 55 (K): CA 58.900 58.900 55.461 3.439 RESID 55 (K): CB 32.200 32.200 32.111 0.089 RESID 55 (K): H 7.580 7.580 8.899 -1.319 RESID 56 (V): N 121.960 121.960 123.646 -1.686 RESID 56 (V): C 178.221 178.221 175.235 2.986 RESID 56 (V): CA 67.000 67.000 61.378 5.622 RESID 56 (V): CB 31.700 31.700 33.469 -1.769 RESID 56 (V): H 8.279 8.279 8.557 -0.278 RESID 57 (M): N 118.815 118.815 126.770 -7.955 RESID 57 (M): C 176.888 176.888 175.334 1.554 RESID 57 (M): CA 57.900 57.900 54.959 2.941 RESID 57 (M): CB 32.900 32.900 33.002 -0.102 RESID 57 (M): H 8.467 8.467 8.984 -0.517 RESID 58 (E): N 117.894 117.894 125.349 -7.455 RESID 58 (E): C 178.510 178.510 176.389 2.121 RESID 58 (E): CA 59.400 59.400 57.148 2.252 RESID 58 (E): CB 29.800 29.800 31.166 -1.366 RESID 58 (E): H 8.073 8.073 8.896 -0.823 RESID 59 (T): N 113.244 113.244 112.955 0.289 RESID 59 (T): C 174.778 174.778 172.726 2.052 RESID 59 (T): CA 65.600 65.600 60.026 5.574 RESID 59 (T): CB 69.600 69.600 71.374 -1.774 RESID 59 (T): H 7.739 7.739 7.549 0.190 RESID 60 (L): N 119.636 119.636 123.339 -3.703 RESID 60 (L): C 177.561 177.561 177.278 0.283 RESID 60 (L): CA 55.600 55.600 56.479 -0.879 RESID 60 (L): CB 43.300 43.300 41.033 2.267 RESID 60 (L): H 7.643 7.643 8.682 -1.039 RESID 61 (D): N 117.424 117.424 124.794 -7.370 RESID 61 (D): C 175.915 175.915 174.621 1.294 RESID 61 (D): CA 54.600 54.600 53.849 0.751 RESID 61 (D): H 7.984 7.984 8.605 -0.621 RESID 62 (N): N 127.650 127.650 121.933 5.717 RESID 62 (N): C 175.905 175.905 174.465 1.440 RESID 62 (N): CA 54.900 54.900 52.745 2.155 RESID 62 (N): CB 40.400 40.400 39.796 0.604 RESID 62 (N): H 9.032 9.032 8.101 0.931 RESID 63 (D): N 116.676 116.676 122.841 -6.165 RESID 63 (D): C 177.604 177.604 174.991 2.613 RESID 63 (D): CA 53.400 53.400 50.909 2.491 RESID 63 (D): CB 40.200 40.200 44.940 -4.739 RESID 63 (D): H 8.302 8.302 9.675 -1.373 RESID 64 (G): N 109.334 109.334 111.569 -2.235 RESID 64 (G): C 174.834 174.834 174.647 0.187 RESID 64 (G): CA 47.700 47.700 43.698 4.002 RESID 64 (G): H 7.681 7.681 9.233 -1.552 RESID 65 (D): N 120.960 120.960 127.473 -6.513 RESID 65 (D): C 177.010 177.010 174.603 2.407 RESID 65 (D): CA 53.800 53.800 53.998 -0.198 RESID 65 (D): CB 40.300 40.300 40.732 -0.432 RESID 65 (D): H 8.386 8.386 9.252 -0.866 RESID 66 (G): N 113.875 113.875 117.271 -3.396 RESID 66 (G): C 172.343 172.343 174.029 -1.686 RESID 66 (G): CA 45.900 45.900 42.655 3.245 RESID 66 (G): H 10.212 10.212 8.804 1.408 RESID 67 (E): N 118.701 118.701 125.150 -6.449 RESID 67 (E): C 174.711 174.711 176.229 -1.518 RESID 67 (E): CA 55.200 55.200 55.724 -0.524 RESID 67 (E): H 7.949 7.949 8.807 -0.858 RESID 68 (C): N 124.753 124.753 126.688 -1.935 RESID 68 (C): C 174.411 174.411 176.708 -2.297 RESID 68 (C): CA 57.000 57.000 62.868 -5.869 RESID 68 (C): CB 28.100 28.100 27.918 0.183 RESID 68 (C): H 9.486 9.486 8.952 0.534 RESID 69 (D): N 132.376 132.376 119.796 12.580 RESID 69 (D): C 175.307 175.307 174.721 0.586 RESID 69 (D): CA 53.300 53.300 54.334 -1.034 RESID 69 (D): CB 40.600 40.600 39.273 1.327 RESID 69 (D): H 9.911 9.911 8.512 1.399 RESID 70 (F): N 119.131 119.131 119.949 -0.818 RESID 70 (F): C 176.482 176.482 174.672 1.810 RESID 70 (F): CA 62.900 62.900 58.474 4.426 RESID 70 (F): CB 39.100 39.100 40.454 -1.354 RESID 70 (F): H 9.075 9.075 8.170 0.905 RESID 71 (Q): N 119.323 119.323 119.211 0.112 RESID 71 (Q): C 179.517 179.517 173.832 5.685 RESID 71 (Q): CA 60.100 60.100 56.895 3.205 RESID 71 (Q): CB 28.200 28.200 27.342 0.858 RESID 71 (Q): H 8.047 8.047 8.409 -0.362 RESID 72 (E): N 123.228 123.228 115.807 7.421 RESID 72 (E): C 179.337 179.337 174.921 4.416 RESID 72 (E): CA 58.900 58.900 55.047 3.853 RESID 72 (E): CB 30.300 30.300 33.647 -3.347 RESID 72 (E): H 9.061 9.061 7.274 1.787 RESID 73 (F): N 123.155 123.155 119.746 3.409 RESID 73 (F): C 176.497 176.497 175.502 0.995 RESID 73 (F): CA 60.800 60.800 57.657 3.143 RESID 73 (F): CB 39.700 39.700 40.564 -0.864 RESID 73 (F): H 8.863 8.863 9.352 -0.489 RESID 74 (M): N 119.622 119.622 123.186 -3.564 RESID 74 (M): C 178.476 178.476 174.715 3.761 RESID 74 (M): CA 56.200 56.200 55.806 0.394 RESID 74 (M): CB 30.400 30.400 33.623 -3.223 RESID 74 (M): H 8.217 8.217 9.092 -0.875 RESID 75 (A): N 123.073 123.073 128.436 -5.363 RESID 75 (A): C 180.129 180.129 175.174 4.955 RESID 75 (A): CA 55.200 55.200 50.372 4.828 RESID 75 (A): H 7.490 7.490 9.329 -1.839 RESID 76 (F): N 122.171 122.171 122.602 -0.431 RESID 76 (F): C 176.365 176.365 175.078 1.287 RESID 76 (F): CA 59.800 59.800 57.238 2.562 RESID 76 (F): CB 38.600 38.600 42.782 -4.182 RESID 76 (F): H 7.676 7.676 8.224 -0.548 RESID 77 (V): N 119.765 119.765 124.359 -4.594 RESID 77 (V): C 179.175 179.175 177.639 1.536 RESID 77 (V): CA 66.800 66.800 60.672 6.128 RESID 77 (V): CB 31.200 31.200 32.210 -1.010 RESID 77 (V): H 8.498 8.498 8.617 -0.119 RESID 78 (A): N 123.880 123.880 122.256 1.624 RESID 78 (A): C 178.630 178.630 177.703 0.927 RESID 78 (A): CA 56.100 56.100 55.215 0.885 RESID 78 (A): CB 18.300 18.300 18.623 -0.323 RESID 78 (A): H 8.193 8.193 8.757 -0.564 RESID 79 (M): N 120.537 120.537 114.042 6.495 RESID 79 (M): C 178.430 178.430 176.818 1.612 RESID 79 (M): CA 59.500 59.500 55.085 4.415 RESID 79 (M): CB 32.800 32.800 32.596 0.204 RESID 79 (M): H 7.883 7.883 8.013 -0.130 RESID 80 (V): N 120.374 120.374 119.139 1.235 RESID 80 (V): CA 66.200 66.200 61.695 4.505 RESID 80 (V): H 8.299 8.299 7.571 0.728 RESID 82 (T): C 175.144 175.144 172.343 2.801 RESID 82 (T): CA 65.800 65.800 61.066 4.734 RESID 83 (A): N 123.244 123.244 123.134 0.110 RESID 83 (A): C 178.574 178.574 175.171 3.403 RESID 83 (A): CA 53.900 53.900 49.926 3.974 RESID 83 (A): CB 19.000 19.000 21.768 -2.768 RESID 83 (A): H 7.587 7.587 8.673 -1.086 RESID 84 (C): N 116.910 116.910 117.457 -0.547 RESID 84 (C): CA 59.800 59.800 57.133 2.667 RESID 84 (C): CB 27.900 27.900 29.221 -1.321 RESID 84 (C): H 7.788 7.788 8.461 -0.673 RESID 86 (E): CA 58.600 58.600 57.307 1.293 RESID 86 (E): CB 29.400 29.400 30.247 -0.847 RESID 87 (F): N 118.550 118.550 120.227 -1.677 RESID 87 (F): C 175.597 175.597 174.592 1.005 RESID 87 (F): CA 59.100 59.100 56.882 2.219 RESID 87 (F): CB 39.400 39.400 40.748 -1.347 RESID 87 (F): H 7.838 7.838 7.713 0.125 RESID 88 (F): N 118.438 118.438 127.244 -8.806 RESID 88 (F): C 175.241 175.241 176.040 -0.799 RESID 88 (F): CA 58.200 58.200 58.230 -0.030 RESID 88 (F): CB 39.700 39.700 36.797 2.903 RESID 88 (F): H 7.718 7.718 8.686 -0.968 RESID 89 (E): N 121.366 121.366 126.245 -4.879 RESID 89 (E): C 175.437 175.437 177.002 -1.565 RESID 89 (E): CA 56.600 56.600 54.377 2.223 RESID 89 (E): CB 30.300 30.300 31.191 -0.891 RESID 89 (E): H 7.959 7.959 7.891 0.068 RESID 90 (H): N 120.349 120.349 115.424 4.925 RESID 90 (H): C 173.652 173.652 175.079 -1.427 RESID 90 (H): CA 55.800 55.800 57.555 -1.755 RESID 90 (H): CB 30.100 30.100 29.222 0.878 RESID 90 (H): H 8.116 8.116 8.632 -0.516 RESID 91 (E): N 127.965 127.965 117.439 10.526 RESID 91 (E): H 8.235 8.235 7.435 0.800 N HA C CA CB H RESID 21 (E): -4.499 ----- -1.021 0.779 2.438 0.459 RESID 22 (G): 9.047 ----- 6.071 ----- ----- 0.831 RESID 23 (D): -12.581 ----- 3.649 1.939 ----- -1.170 RESID 24 (K): 3.881 ----- 1.252 3.129 -1.970 0.216 RESID 25 (H): -8.767 ----- -1.554 0.802 -1.406 0.690 RESID 26 (K): -10.595 ----- -0.536 -0.484 7.203 -1.170 RESID 27 (L): 5.482 ----- -0.584 -0.917 1.983 2.627 RESID 28 (K): 0.910 ----- 1.519 -1.017 ----- 1.487 RESID 29 (K): 2.631 ----- 2.807 6.928 ----- 1.763 RESID 30 (S): -1.364 ----- 4.034 4.942 -4.515 1.263 RESID 31 (E): 4.104 ----- 2.594 4.786 -2.203 -2.944 RESID 32 (L): -2.934 ----- 1.286 2.590 0.200 -0.070 RESID 33 (K): -10.054 ----- 1.563 5.574 -1.263 -0.793 RESID 34 (E): -11.860 ----- 2.238 3.348 -1.417 -0.917 RESID 35 (L): -3.223 ----- 2.435 8.158 -0.974 -0.711 RESID 36 (I): ----- ----- 2.321 3.561 0.366 ----- RESID 37 (N): 4.918 ----- 0.308 1.655 -0.368 -0.135 RESID 38 (N): -4.336 ----- 2.031 2.333 ----- 0.258 RESID 39 (E): -6.994 ----- 3.438 -1.120 -0.074 0.045 RESID 40 (L): -2.010 ----- 1.762 1.051 -1.636 -0.873 RESID 41 (S): -4.748 ----- 3.046 3.769 -2.836 -1.375 RESID 42 (H): 6.476 ----- 2.609 3.393 ----- 2.045 RESID 43 (F): -5.674 ----- 1.473 3.264 ----- -0.641 RESID 44 (L): -5.481 ----- -0.440 -2.627 2.237 -0.302 RESID 45 (E): 2.565 ----- -2.407 -0.190 2.430 -0.105 RESID 46 (E): -2.669 ----- 0.655 -0.817 1.467 -0.244 RESID 47 (I): 9.355 ----- 0.332 1.027 0.754 2.177 RESID 48 (K): 2.397 ----- -0.070 2.635 0.297 1.629 RESID 49 (E): ----- ----- 2.691 -1.857 2.152 ----- RESID 50 (Q): 6.849 ----- 0.005 -0.220 -0.444 0.206 RESID 51 (E): 5.151 ----- 2.597 4.050 -0.644 1.876 RESID 52 (V): -3.825 ----- 3.054 4.527 0.672 -0.071 RESID 53 (V): -3.629 ----- 1.635 5.437 -2.664 -0.803 RESID 54 (D): 0.637 ----- 3.736 5.922 -4.080 -0.549 RESID 55 (K): -7.066 ----- 2.838 3.439 0.089 -1.319 RESID 56 (V): -1.686 ----- 2.986 5.622 -1.769 -0.278 RESID 57 (M): -7.955 ----- 1.554 2.941 -0.102 -0.517 RESID 58 (E): -7.455 ----- 2.121 2.252 -1.366 -0.823 RESID 59 (T): 0.289 ----- 2.052 5.574 -1.774 0.190 RESID 60 (L): -3.703 ----- 0.283 -0.879 2.267 -1.039 RESID 61 (D): -7.370 ----- 1.294 0.751 ----- -0.621 RESID 62 (N): 5.717 ----- 1.440 2.155 0.604 0.931 RESID 63 (D): -6.165 ----- 2.613 2.491 -4.739 -1.373 RESID 64 (G): -2.235 ----- 0.187 4.002 ----- -1.552 RESID 65 (D): -6.513 ----- 2.407 -0.198 -0.432 -0.866 RESID 66 (G): -3.396 ----- -1.686 3.245 ----- 1.408 RESID 67 (E): -6.449 ----- -1.518 -0.524 ----- -0.858 RESID 68 (C): -1.935 ----- -2.297 -5.869 0.183 0.534 RESID 69 (D): 12.580 ----- 0.586 -1.034 1.327 1.399 RESID 70 (F): -0.818 ----- 1.810 4.426 -1.354 0.905 RESID 71 (Q): 0.112 ----- 5.685 3.205 0.858 -0.362 RESID 72 (E): 7.421 ----- 4.416 3.853 -3.347 1.787 RESID 73 (F): 3.409 ----- 0.995 3.143 -0.864 -0.489 RESID 74 (M): -3.564 ----- 3.761 0.394 -3.223 -0.875 RESID 75 (A): -5.363 ----- 4.955 4.828 ----- -1.839 RESID 76 (F): -0.431 ----- 1.287 2.562 -4.182 -0.548 RESID 77 (V): -4.594 ----- 1.536 6.128 -1.010 -0.119 RESID 78 (A): 1.624 ----- 0.927 0.885 -0.323 -0.564 RESID 79 (M): 6.495 ----- 1.612 4.415 0.204 -0.130 RESID 80 (V): 1.235 ----- ----- 4.505 ----- 0.728 RESID 82 (T): ----- ----- 2.801 4.734 ----- ----- RESID 83 (A): 0.110 ----- 3.403 3.974 -2.768 -1.086 RESID 84 (C): -0.547 ----- ----- 2.667 -1.321 -0.673 RESID 86 (E): ----- ----- ----- 1.293 -0.847 ----- RESID 87 (F): -1.677 ----- 1.005 2.219 -1.347 0.125 RESID 88 (F): -8.806 ----- -0.799 -0.030 2.903 -0.968 RESID 89 (E): -4.879 ----- -1.565 2.223 -0.891 0.068 RESID 90 (H): 4.925 ----- -1.427 -1.755 0.878 -0.516 RESID 91 (E): 10.526 ----- ----- ----- ----- 0.800 DATA CS_STAT_INFO N RMS: 5.820 ppm Count: 65 Average Difference: 1.215 +/- 5.736 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.405 ppm Count: 66 Average Difference: -1.547 +/- 1.856 ppm DATA CS_STAT_INFO CA RMS: 3.459 ppm Count: 68 Average Difference: -2.331 +/- 2.575 ppm DATA CS_STAT_INFO CB RMS: 2.154 ppm Count: 55 Average Difference: 0.483 +/- 2.119 ppm DATA CS_STAT_INFO HN RMS: 1.084 ppm Count: 65 Average Difference: 0.059 +/- 1.091 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 175.004 2.093 RESID 20 (R): CA 60.100 60.100 55.728 4.372 RESID 20 (R): CB 31.000 31.000 31.038 -0.038 RESID 21 (E): N 116.519 116.519 120.256 -3.737 RESID 21 (E): C 175.055 175.055 176.128 -1.073 RESID 21 (E): CA 55.600 55.600 54.441 1.159 RESID 21 (E): CB 35.700 35.700 33.334 2.366 RESID 21 (E): H 9.468 9.468 9.120 0.348 RESID 22 (G): N 122.197 122.197 112.313 9.884 RESID 22 (G): C 180.081 180.081 174.144 5.937 RESID 22 (G): H 10.096 10.096 9.186 0.910 RESID 23 (D): N 113.764 113.764 126.621 -12.857 RESID 23 (D): C 178.957 178.957 175.474 3.483 RESID 23 (D): CA 55.500 55.500 53.656 1.844 RESID 23 (D): H 8.115 8.115 9.267 -1.152 RESID 24 (K): N 131.954 131.954 127.827 4.127 RESID 24 (K): C 176.539 176.539 175.297 1.242 RESID 24 (K): CA 58.200 58.200 55.224 2.976 RESID 24 (K): CB 31.700 31.700 33.924 -2.224 RESID 24 (K): H 9.484 9.484 9.004 0.480 RESID 25 (H): N 119.313 119.313 128.358 -9.045 RESID 25 (H): C 172.815 172.815 174.603 -1.788 RESID 25 (H): CA 55.500 55.500 54.494 1.006 RESID 25 (H): CB 30.800 30.800 32.072 -1.272 RESID 25 (H): H 9.589 9.589 8.641 0.948 RESID 26 (K): N 115.394 115.394 126.022 -10.628 RESID 26 (K): C 174.608 174.608 175.365 -0.757 RESID 26 (K): CA 55.400 55.400 56.706 -1.306 RESID 26 (K): CB 39.100 39.100 32.039 7.061 RESID 26 (K): H 7.095 7.095 8.057 -0.962 RESID 27 (L): N 126.263 126.263 120.147 6.116 RESID 27 (L): C 175.637 175.637 175.976 -0.339 RESID 27 (L): CA 52.800 52.800 53.992 -1.192 RESID 27 (L): CB 43.700 43.700 42.430 1.270 RESID 27 (L): H 9.595 9.595 7.084 2.511 RESID 28 (K): N 124.436 124.436 124.400 0.036 RESID 28 (K): C 177.395 177.395 175.932 1.463 RESID 28 (K): CA 55.200 55.200 56.209 -1.009 RESID 28 (K): H 9.711 9.711 8.599 1.112 RESID 29 (K): N 121.980 121.980 118.656 3.324 RESID 29 (K): C 177.400 177.400 174.836 2.564 RESID 29 (K): CA 62.700 62.700 55.964 6.736 RESID 29 (K): H 9.084 9.084 7.456 1.628 RESID 30 (S): N 111.519 111.519 113.182 -1.663 RESID 30 (S): C 176.950 176.950 173.196 3.754 RESID 30 (S): CA 61.100 61.100 56.573 4.527 RESID 30 (S): CB 61.300 61.300 65.252 -3.952 RESID 30 (S): H 8.267 8.267 7.223 1.044 RESID 31 (E): N 123.792 123.792 120.214 3.578 RESID 31 (E): C 179.463 179.463 176.841 2.622 RESID 31 (E): CA 60.100 60.100 55.405 4.695 RESID 31 (E): CB 29.200 29.200 31.645 -2.445 RESID 31 (E): H 6.603 6.603 9.623 -3.020 RESID 32 (L): N 121.954 121.954 124.828 -2.874 RESID 32 (L): C 176.995 176.995 175.606 1.389 RESID 32 (L): CA 57.900 57.900 55.506 2.394 RESID 32 (L): CB 42.300 42.300 42.235 0.065 RESID 32 (L): H 8.936 8.936 9.019 -0.083 RESID 33 (K): N 118.576 118.576 128.569 -9.993 RESID 33 (K): C 176.714 176.714 175.023 1.691 RESID 33 (K): CA 60.500 60.500 54.676 5.824 RESID 33 (K): CB 32.900 32.900 34.507 -1.607 RESID 33 (K): H 8.390 8.390 9.319 -0.929 RESID 34 (E): N 116.152 116.152 128.475 -12.323 RESID 34 (E): C 177.689 177.689 175.723 1.966 RESID 34 (E): CA 59.400 59.400 56.047 3.353 RESID 34 (E): CB 29.400 29.400 30.811 -1.411 RESID 34 (E): H 7.326 7.326 8.013 -0.687 RESID 35 (L): N 123.632 123.632 128.295 -4.663 RESID 35 (L): C 178.845 178.845 176.303 2.542 RESID 35 (L): CA 59.800 59.800 52.767 7.033 RESID 35 (L): CB 42.000 42.000 43.178 -1.178 RESID 35 (L): H 7.978 7.978 8.967 -0.989 RESID 36 (I): C 178.328 178.328 176.181 2.147 RESID 36 (I): CA 66.300 66.300 63.135 3.165 RESID 36 (I): CB 38.700 38.700 38.277 0.423 RESID 37 (N): N 118.242 118.242 113.210 5.032 RESID 37 (N): C 177.052 177.052 176.744 0.308 RESID 37 (N): CA 54.800 54.800 53.587 1.213 RESID 37 (N): CB 37.500 37.500 38.274 -0.774 RESID 37 (N): H 8.336 8.336 8.491 -0.155 RESID 38 (N): N 114.845 114.845 119.053 -4.208 RESID 38 (N): C 176.578 176.578 174.497 2.081 RESID 38 (N): CA 55.200 55.200 52.746 2.454 RESID 38 (N): H 8.213 8.213 8.181 0.032 RESID 39 (E): N 113.797 113.797 121.129 -7.332 RESID 39 (E): C 177.689 177.689 174.580 3.109 RESID 39 (E): CA 55.200 55.200 56.648 -1.448 RESID 39 (E): CB 31.300 31.300 31.055 0.245 RESID 39 (E): H 8.522 8.522 8.219 0.303 RESID 40 (L): N 119.982 119.982 122.983 -3.001 RESID 40 (L): C 177.212 177.212 175.559 1.653 RESID 40 (L): CA 54.100 54.100 53.645 0.455 RESID 40 (L): CB 42.700 42.700 43.946 -1.246 RESID 40 (L): H 7.552 7.552 8.608 -1.056 RESID 41 (S): N 114.635 114.635 120.888 -6.253 RESID 41 (S): C 175.688 175.688 172.614 3.074 RESID 41 (S): CA 60.800 60.800 56.848 3.952 RESID 41 (S): CB 64.100 64.100 67.184 -3.084 RESID 41 (S): H 7.592 7.592 9.096 -1.504 RESID 42 (H): N 122.397 122.397 115.606 6.791 RESID 42 (H): C 175.523 175.523 172.564 2.959 RESID 42 (H): CA 58.700 58.700 55.196 3.504 RESID 42 (H): H 10.406 10.406 8.278 2.128 RESID 43 (F): N 117.618 117.618 121.787 -4.169 RESID 43 (F): C 177.431 177.431 175.903 1.528 RESID 43 (F): CA 58.800 58.800 55.663 3.137 RESID 43 (F): H 7.785 7.785 8.527 -0.742 RESID 44 (L): N 120.185 120.185 127.091 -6.906 RESID 44 (L): C 175.829 175.829 176.631 -0.802 RESID 44 (L): CA 53.800 53.800 56.886 -3.086 RESID 44 (L): CB 45.000 45.000 42.528 2.472 RESID 44 (L): H 8.533 8.533 8.807 -0.274 RESID 45 (E): N 121.499 121.499 120.451 1.048 RESID 45 (E): C 175.060 175.060 177.384 -2.324 RESID 45 (E): CA 56.600 56.600 56.845 -0.245 RESID 45 (E): CB 30.600 30.600 29.257 1.343 RESID 45 (E): H 8.130 8.130 8.506 -0.376 RESID 46 (E): N 122.480 122.480 125.638 -3.158 RESID 46 (E): C 176.861 176.861 176.110 0.751 RESID 46 (E): CA 56.800 56.800 57.373 -0.573 RESID 46 (E): CB 30.700 30.700 28.974 1.726 RESID 46 (E): H 8.123 8.123 8.683 -0.560 RESID 47 (I): N 127.680 127.680 119.484 8.196 RESID 47 (I): C 175.931 175.931 176.042 -0.111 RESID 47 (I): CA 62.100 62.100 62.725 -0.625 RESID 47 (I): CB 38.600 38.600 37.832 0.768 RESID 47 (I): H 9.897 9.897 7.803 2.094 RESID 48 (K): N 126.846 126.846 123.160 3.686 RESID 48 (K): C 175.896 175.896 175.568 0.328 RESID 48 (K): CA 56.600 56.600 54.345 2.255 RESID 48 (K): CB 34.700 34.700 33.917 0.783 RESID 48 (K): H 9.077 9.077 7.375 1.702 RESID 49 (E): C 179.470 179.470 176.743 2.727 RESID 49 (E): CA 55.600 55.600 57.155 -1.555 RESID 49 (E): CB 31.800 31.800 29.668 2.132 RESID 50 (Q): N 125.850 125.850 119.152 6.698 RESID 50 (Q): C 176.883 176.883 176.998 -0.115 RESID 50 (Q): CA 58.500 58.500 57.736 0.764 RESID 50 (Q): CB 28.400 28.400 28.287 0.113 RESID 50 (Q): H 9.041 9.041 8.900 0.141 RESID 51 (E): N 117.404 117.404 112.285 5.119 RESID 51 (E): C 178.262 178.262 175.806 2.456 RESID 51 (E): CA 59.700 59.700 55.605 4.095 RESID 51 (E): CB 29.300 29.300 29.974 -0.673 RESID 51 (E): H 9.352 9.352 7.365 1.987 RESID 52 (V): N 118.888 118.888 122.694 -3.806 RESID 52 (V): C 177.677 177.677 174.652 3.025 RESID 52 (V): CA 66.100 66.100 61.478 4.622 RESID 52 (V): CB 31.700 31.700 30.731 0.969 RESID 52 (V): H 7.247 7.247 7.325 -0.078 RESID 53 (V): N 119.906 119.906 122.787 -2.881 RESID 53 (V): C 176.742 176.742 175.201 1.541 RESID 53 (V): CA 66.200 66.200 60.754 5.446 RESID 53 (V): CB 31.600 31.600 34.068 -2.468 RESID 53 (V): H 7.264 7.264 7.988 -0.724 RESID 54 (D): N 121.483 121.483 120.121 1.362 RESID 54 (D): C 178.291 178.291 174.607 3.684 RESID 54 (D): CA 58.200 58.200 52.272 5.928 RESID 54 (D): CB 40.000 40.000 44.261 -4.261 RESID 54 (D): H 8.524 8.524 9.145 -0.621 RESID 55 (K): N 120.875 120.875 127.643 -6.768 RESID 55 (K): C 179.054 179.054 176.474 2.580 RESID 55 (K): CA 58.900 58.900 55.505 3.395 RESID 55 (K): CB 32.200 32.200 31.846 0.354 RESID 55 (K): H 7.580 7.580 8.846 -1.266 RESID 56 (V): N 121.960 121.960 123.526 -1.566 RESID 56 (V): C 178.221 178.221 175.045 3.176 RESID 56 (V): CA 67.000 67.000 61.749 5.251 RESID 56 (V): CB 31.700 31.700 33.884 -2.184 RESID 56 (V): H 8.279 8.279 8.568 -0.289 RESID 57 (M): N 118.815 118.815 123.509 -4.694 RESID 57 (M): C 176.888 176.888 174.937 1.951 RESID 57 (M): CA 57.900 57.900 54.094 3.806 RESID 57 (M): CB 32.900 32.900 33.858 -0.958 RESID 57 (M): H 8.467 8.467 8.612 -0.145 RESID 58 (E): N 117.894 117.894 124.854 -6.960 RESID 58 (E): C 178.510 178.510 176.268 2.242 RESID 58 (E): CA 59.400 59.400 56.893 2.507 RESID 58 (E): CB 29.800 29.800 31.148 -1.348 RESID 58 (E): H 8.073 8.073 8.791 -0.718 RESID 59 (T): N 113.244 113.244 113.288 -0.044 RESID 59 (T): C 174.778 174.778 172.843 1.935 RESID 59 (T): CA 65.600 65.600 59.792 5.808 RESID 59 (T): CB 69.600 69.600 70.775 -1.175 RESID 59 (T): H 7.739 7.739 7.484 0.255 RESID 60 (L): N 119.636 119.636 123.487 -3.851 RESID 60 (L): C 177.561 177.561 177.218 0.343 RESID 60 (L): CA 55.600 55.600 56.400 -0.800 RESID 60 (L): CB 43.300 43.300 41.039 2.261 RESID 60 (L): H 7.643 7.643 8.647 -1.004 RESID 61 (D): N 117.424 117.424 125.136 -7.712 RESID 61 (D): C 175.915 175.915 174.397 1.518 RESID 61 (D): CA 54.600 54.600 53.736 0.864 RESID 61 (D): H 7.984 7.984 8.543 -0.559 RESID 62 (N): N 127.650 127.650 122.784 4.866 RESID 62 (N): C 175.905 175.905 174.455 1.450 RESID 62 (N): CA 54.900 54.900 53.008 1.892 RESID 62 (N): CB 40.400 40.400 38.942 1.458 RESID 62 (N): H 9.032 9.032 7.967 1.065 RESID 63 (D): N 116.676 116.676 123.421 -6.745 RESID 63 (D): C 177.604 177.604 174.860 2.744 RESID 63 (D): CA 53.400 53.400 50.677 2.723 RESID 63 (D): CB 40.200 40.200 45.027 -4.827 RESID 63 (D): H 8.302 8.302 9.629 -1.327 RESID 64 (G): N 109.334 109.334 109.800 -0.466 RESID 64 (G): C 174.834 174.834 174.255 0.579 RESID 64 (G): CA 47.700 47.700 43.700 4.000 RESID 64 (G): H 7.681 7.681 9.046 -1.365 RESID 65 (D): N 120.960 120.960 126.967 -6.007 RESID 65 (D): C 177.010 177.010 174.551 2.459 RESID 65 (D): CA 53.800 53.800 53.969 -0.169 RESID 65 (D): CB 40.300 40.300 40.861 -0.561 RESID 65 (D): H 8.386 8.386 9.411 -1.025 RESID 66 (G): N 113.875 113.875 117.440 -3.565 RESID 66 (G): C 172.343 172.343 174.155 -1.812 RESID 66 (G): CA 45.900 45.900 42.802 3.098 RESID 66 (G): H 10.212 10.212 9.018 1.194 RESID 67 (E): N 118.701 118.701 125.659 -6.958 RESID 67 (E): C 174.711 174.711 176.180 -1.469 RESID 67 (E): CA 55.200 55.200 55.898 -0.698 RESID 67 (E): H 7.949 7.949 8.975 -1.026 RESID 68 (C): N 124.753 124.753 126.679 -1.926 RESID 68 (C): C 174.411 174.411 176.189 -1.778 RESID 68 (C): CA 57.000 57.000 61.967 -4.967 RESID 68 (C): CB 28.100 28.100 27.850 0.250 RESID 68 (C): H 9.486 9.486 8.609 0.877 RESID 69 (D): N 132.376 132.376 117.130 15.246 RESID 69 (D): C 175.307 175.307 176.213 -0.906 RESID 69 (D): CA 53.300 53.300 54.847 -1.547 RESID 69 (D): CB 40.600 40.600 40.882 -0.282 RESID 69 (D): H 9.911 9.911 8.361 1.550 RESID 70 (F): N 119.131 119.131 119.790 -0.659 RESID 70 (F): C 176.482 176.482 175.199 1.283 RESID 70 (F): CA 62.900 62.900 57.951 4.949 RESID 70 (F): CB 39.100 39.100 40.906 -1.806 RESID 70 (F): H 9.075 9.075 7.384 1.691 RESID 71 (Q): N 119.323 119.323 117.691 1.632 RESID 71 (Q): C 179.517 179.517 173.970 5.547 RESID 71 (Q): CA 60.100 60.100 57.002 3.098 RESID 71 (Q): CB 28.200 28.200 27.582 0.618 RESID 71 (Q): H 8.047 8.047 8.475 -0.428 RESID 72 (E): N 123.228 123.228 115.734 7.494 RESID 72 (E): C 179.337 179.337 175.015 4.322 RESID 72 (E): CA 58.900 58.900 54.941 3.958 RESID 72 (E): CB 30.300 30.300 33.188 -2.888 RESID 72 (E): H 9.061 9.061 7.193 1.868 RESID 73 (F): N 123.155 123.155 118.944 4.211 RESID 73 (F): C 176.497 176.497 175.609 0.888 RESID 73 (F): CA 60.800 60.800 57.160 3.640 RESID 73 (F): CB 39.700 39.700 40.349 -0.649 RESID 73 (F): H 8.863 8.863 9.409 -0.546 RESID 74 (M): N 119.622 119.622 123.197 -3.575 RESID 74 (M): C 178.476 178.476 174.828 3.648 RESID 74 (M): CA 56.200 56.200 56.081 0.119 RESID 74 (M): CB 30.400 30.400 33.411 -3.011 RESID 74 (M): H 8.217 8.217 9.060 -0.843 RESID 75 (A): N 123.073 123.073 128.591 -5.518 RESID 75 (A): C 180.129 180.129 175.230 4.899 RESID 75 (A): CA 55.200 55.200 50.385 4.815 RESID 75 (A): H 7.490 7.490 9.276 -1.786 RESID 76 (F): N 122.171 122.171 122.774 -0.603 RESID 76 (F): C 176.365 176.365 174.907 1.458 RESID 76 (F): CA 59.800 59.800 57.123 2.677 RESID 76 (F): CB 38.600 38.600 43.290 -4.690 RESID 76 (F): H 7.676 7.676 8.383 -0.707 RESID 77 (V): N 119.765 119.765 124.798 -5.033 RESID 77 (V): C 179.175 179.175 177.528 1.647 RESID 77 (V): CA 66.800 66.800 60.578 6.222 RESID 77 (V): CB 31.200 31.200 32.321 -1.121 RESID 77 (V): H 8.498 8.498 8.850 -0.352 RESID 78 (A): N 123.880 123.880 122.578 1.302 RESID 78 (A): C 178.630 178.630 177.312 1.318 RESID 78 (A): CA 56.100 56.100 54.972 1.128 RESID 78 (A): CB 18.300 18.300 18.608 -0.308 RESID 78 (A): H 8.193 8.193 8.793 -0.600 RESID 79 (M): N 120.537 120.537 113.957 6.580 RESID 79 (M): C 178.430 178.430 176.748 1.682 RESID 79 (M): CA 59.500 59.500 54.567 4.933 RESID 79 (M): CB 32.800 32.800 32.277 0.523 RESID 79 (M): H 7.883 7.883 7.739 0.144 RESID 80 (V): N 120.374 120.374 119.517 0.857 RESID 80 (V): CA 66.200 66.200 61.599 4.601 RESID 80 (V): H 8.299 8.299 7.859 0.440 RESID 82 (T): C 175.144 175.144 172.558 2.586 RESID 82 (T): CA 65.800 65.800 61.230 4.570 RESID 83 (A): N 123.244 123.244 123.141 0.103 RESID 83 (A): C 178.574 178.574 175.258 3.316 RESID 83 (A): CA 53.900 53.900 49.906 3.994 RESID 83 (A): CB 19.000 19.000 21.750 -2.750 RESID 83 (A): H 7.587 7.587 8.863 -1.276 RESID 84 (C): N 116.910 116.910 117.026 -0.116 RESID 84 (C): CA 59.800 59.800 57.202 2.598 RESID 84 (C): CB 27.900 27.900 29.443 -1.543 RESID 84 (C): H 7.788 7.788 8.432 -0.644 RESID 86 (E): CA 58.600 58.600 57.644 0.956 RESID 86 (E): CB 29.400 29.400 30.205 -0.805 RESID 87 (F): N 118.550 118.550 119.322 -0.772 RESID 87 (F): C 175.597 175.597 174.733 0.864 RESID 87 (F): CA 59.100 59.100 56.711 2.389 RESID 87 (F): CB 39.400 39.400 40.757 -1.357 RESID 87 (F): H 7.838 7.838 7.547 0.291 RESID 88 (F): N 118.438 118.438 123.181 -4.743 RESID 88 (F): C 175.241 175.241 175.466 -0.225 RESID 88 (F): CA 58.200 58.200 57.446 0.754 RESID 88 (F): CB 39.700 39.700 36.842 2.858 RESID 88 (F): H 7.718 7.718 8.373 -0.655 RESID 89 (E): N 121.366 121.366 126.208 -4.842 RESID 89 (E): C 175.437 175.437 177.482 -2.045 RESID 89 (E): CA 56.600 56.600 55.282 1.318 RESID 89 (E): CB 30.300 30.300 30.813 -0.513 RESID 89 (E): H 7.959 7.959 7.720 0.239 RESID 90 (H): N 120.349 120.349 118.593 1.756 RESID 90 (H): C 173.652 173.652 176.012 -2.360 RESID 90 (H): CA 55.800 55.800 58.875 -3.075 RESID 90 (H): CB 30.100 30.100 29.213 0.887 RESID 90 (H): H 8.116 8.116 8.865 -0.749 RESID 91 (E): N 127.965 127.965 115.773 12.192 RESID 91 (E): H 8.235 8.235 8.223 0.012 N HA C CA CB H RESID 21 (E): -3.737 ----- -1.073 1.159 2.366 0.348 RESID 22 (G): 9.884 ----- 5.937 ----- ----- 0.910 RESID 23 (D): -12.857 ----- 3.483 1.844 ----- -1.152 RESID 24 (K): 4.127 ----- 1.242 2.976 -2.224 0.480 RESID 25 (H): -9.045 ----- -1.788 1.006 -1.272 0.948 RESID 26 (K): -10.628 ----- -0.757 -1.306 7.061 -0.962 RESID 27 (L): 6.116 ----- -0.339 -1.192 1.270 2.511 RESID 28 (K): 0.036 ----- 1.463 -1.009 ----- 1.112 RESID 29 (K): 3.324 ----- 2.564 6.736 ----- 1.628 RESID 30 (S): -1.663 ----- 3.754 4.527 -3.952 1.044 RESID 31 (E): 3.578 ----- 2.622 4.695 -2.445 -3.020 RESID 32 (L): -2.874 ----- 1.389 2.394 0.065 -0.083 RESID 33 (K): -9.993 ----- 1.691 5.824 -1.607 -0.929 RESID 34 (E): -12.323 ----- 1.966 3.353 -1.411 -0.687 RESID 35 (L): -4.663 ----- 2.542 7.033 -1.178 -0.989 RESID 36 (I): ----- ----- 2.147 3.165 0.423 ----- RESID 37 (N): 5.032 ----- 0.308 1.213 -0.774 -0.155 RESID 38 (N): -4.208 ----- 2.081 2.454 ----- 0.032 RESID 39 (E): -7.332 ----- 3.109 -1.448 0.245 0.303 RESID 40 (L): -3.001 ----- 1.653 0.455 -1.246 -1.056 RESID 41 (S): -6.253 ----- 3.074 3.952 -3.084 -1.504 RESID 42 (H): 6.791 ----- 2.959 3.504 ----- 2.128 RESID 43 (F): -4.169 ----- 1.528 3.137 ----- -0.742 RESID 44 (L): -6.906 ----- -0.802 -3.086 2.472 -0.274 RESID 45 (E): 1.048 ----- -2.324 -0.245 1.343 -0.376 RESID 46 (E): -3.158 ----- 0.751 -0.573 1.726 -0.560 RESID 47 (I): 8.196 ----- -0.111 -0.625 0.768 2.094 RESID 48 (K): 3.686 ----- 0.328 2.255 0.783 1.702 RESID 49 (E): ----- ----- 2.727 -1.555 2.132 ----- RESID 50 (Q): 6.698 ----- -0.115 0.764 0.113 0.141 RESID 51 (E): 5.119 ----- 2.456 4.095 -0.673 1.987 RESID 52 (V): -3.806 ----- 3.025 4.622 0.969 -0.078 RESID 53 (V): -2.881 ----- 1.541 5.446 -2.468 -0.724 RESID 54 (D): 1.362 ----- 3.684 5.928 -4.261 -0.621 RESID 55 (K): -6.768 ----- 2.580 3.395 0.354 -1.266 RESID 56 (V): -1.566 ----- 3.176 5.251 -2.184 -0.289 RESID 57 (M): -4.694 ----- 1.951 3.806 -0.958 -0.145 RESID 58 (E): -6.960 ----- 2.242 2.507 -1.348 -0.718 RESID 59 (T): -0.044 ----- 1.935 5.808 -1.175 0.255 RESID 60 (L): -3.851 ----- 0.343 -0.800 2.261 -1.004 RESID 61 (D): -7.712 ----- 1.518 0.864 ----- -0.559 RESID 62 (N): 4.866 ----- 1.450 1.892 1.458 1.065 RESID 63 (D): -6.745 ----- 2.744 2.723 -4.827 -1.327 RESID 64 (G): -0.466 ----- 0.579 4.000 ----- -1.365 RESID 65 (D): -6.007 ----- 2.459 -0.169 -0.561 -1.025 RESID 66 (G): -3.565 ----- -1.812 3.098 ----- 1.194 RESID 67 (E): -6.958 ----- -1.469 -0.698 ----- -1.026 RESID 68 (C): -1.926 ----- -1.778 -4.967 0.250 0.877 RESID 69 (D): 15.246 ----- -0.906 -1.547 -0.282 1.550 RESID 70 (F): -0.659 ----- 1.283 4.949 -1.806 1.691 RESID 71 (Q): 1.632 ----- 5.547 3.098 0.618 -0.428 RESID 72 (E): 7.494 ----- 4.322 3.958 -2.888 1.868 RESID 73 (F): 4.211 ----- 0.888 3.640 -0.649 -0.546 RESID 74 (M): -3.575 ----- 3.648 0.119 -3.011 -0.843 RESID 75 (A): -5.518 ----- 4.899 4.815 ----- -1.786 RESID 76 (F): -0.603 ----- 1.458 2.677 -4.690 -0.707 RESID 77 (V): -5.033 ----- 1.647 6.222 -1.121 -0.352 RESID 78 (A): 1.302 ----- 1.318 1.128 -0.308 -0.600 RESID 79 (M): 6.580 ----- 1.682 4.933 0.523 0.144 RESID 80 (V): 0.857 ----- ----- 4.601 ----- 0.440 RESID 82 (T): ----- ----- 2.586 4.570 ----- ----- RESID 83 (A): 0.103 ----- 3.316 3.994 -2.750 -1.276 RESID 84 (C): -0.116 ----- ----- 2.598 -1.543 -0.644 RESID 86 (E): ----- ----- ----- 0.956 -0.805 ----- RESID 87 (F): -0.772 ----- 0.864 2.389 -1.357 0.291 RESID 88 (F): -4.743 ----- -0.225 0.754 2.858 -0.655 RESID 89 (E): -4.842 ----- -2.045 1.318 -0.513 0.239 RESID 90 (H): 1.756 ----- -2.360 -3.075 0.887 -0.749 RESID 91 (E): 12.192 ----- ----- ----- ----- 0.012 DATA CS_STAT_INFO N RMS: 5.902 ppm Count: 65 Average Difference: 1.098 +/- 5.844 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.382 ppm Count: 66 Average Difference: -1.495 +/- 1.869 ppm DATA CS_STAT_INFO CA RMS: 3.441 ppm Count: 68 Average Difference: -2.275 +/- 2.601 ppm DATA CS_STAT_INFO CB RMS: 2.141 ppm Count: 55 Average Difference: 0.517 +/- 2.097 ppm DATA CS_STAT_INFO HN RMS: 1.099 ppm Count: 65 Average Difference: 0.065 +/- 1.106 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 174.777 2.320 RESID 20 (R): CA 60.100 60.100 55.779 4.321 RESID 20 (R): CB 31.000 31.000 31.227 -0.227 RESID 21 (E): N 116.519 116.519 119.496 -2.977 RESID 21 (E): C 175.055 175.055 175.597 -0.542 RESID 21 (E): CA 55.600 55.600 54.754 0.846 RESID 21 (E): CB 35.700 35.700 34.581 1.119 RESID 21 (E): H 9.468 9.468 9.055 0.413 RESID 22 (G): N 122.197 122.197 109.926 12.271 RESID 22 (G): C 180.081 180.081 173.835 6.246 RESID 22 (G): H 10.096 10.096 9.194 0.902 RESID 23 (D): N 113.764 113.764 126.073 -12.309 RESID 23 (D): C 178.957 178.957 175.331 3.626 RESID 23 (D): CA 55.500 55.500 53.339 2.162 RESID 23 (D): H 8.115 8.115 9.303 -1.188 RESID 24 (K): N 131.954 131.954 127.848 4.106 RESID 24 (K): C 176.539 176.539 175.424 1.115 RESID 24 (K): CA 58.200 58.200 55.649 2.551 RESID 24 (K): CB 31.700 31.700 33.354 -1.654 RESID 24 (K): H 9.484 9.484 9.183 0.301 RESID 25 (H): N 119.313 119.313 128.090 -8.777 RESID 25 (H): C 172.815 172.815 175.491 -2.676 RESID 25 (H): CA 55.500 55.500 54.467 1.034 RESID 25 (H): CB 30.800 30.800 31.451 -0.651 RESID 25 (H): H 9.589 9.589 8.899 0.690 RESID 26 (K): N 115.394 115.394 129.721 -14.327 RESID 26 (K): C 174.608 174.608 174.085 0.523 RESID 26 (K): CA 55.400 55.400 55.858 -0.458 RESID 26 (K): CB 39.100 39.100 30.064 9.036 RESID 26 (K): H 7.095 7.095 8.273 -1.178 RESID 27 (L): N 126.263 126.263 120.046 6.217 RESID 27 (L): C 175.637 175.637 176.127 -0.490 RESID 27 (L): CA 52.800 52.800 55.067 -2.267 RESID 27 (L): CB 43.700 43.700 42.811 0.889 RESID 27 (L): H 9.595 9.595 7.265 2.330 RESID 28 (K): N 124.436 124.436 123.528 0.908 RESID 28 (K): C 177.395 177.395 176.177 1.218 RESID 28 (K): CA 55.200 55.200 56.469 -1.269 RESID 28 (K): H 9.711 9.711 8.659 1.052 RESID 29 (K): N 121.980 121.980 118.477 3.503 RESID 29 (K): C 177.400 177.400 174.801 2.599 RESID 29 (K): CA 62.700 62.700 55.934 6.766 RESID 29 (K): H 9.084 9.084 7.519 1.565 RESID 30 (S): N 111.519 111.519 113.109 -1.590 RESID 30 (S): C 176.950 176.950 173.015 3.935 RESID 30 (S): CA 61.100 61.100 56.142 4.958 RESID 30 (S): CB 61.300 61.300 65.903 -4.603 RESID 30 (S): H 8.267 8.267 7.122 1.145 RESID 31 (E): N 123.792 123.792 119.826 3.966 RESID 31 (E): C 179.463 179.463 176.727 2.736 RESID 31 (E): CA 60.100 60.100 55.420 4.680 RESID 31 (E): CB 29.200 29.200 31.620 -2.420 RESID 31 (E): H 6.603 6.603 9.537 -2.934 RESID 32 (L): N 121.954 121.954 124.926 -2.972 RESID 32 (L): C 176.995 176.995 175.571 1.424 RESID 32 (L): CA 57.900 57.900 55.675 2.225 RESID 32 (L): CB 42.300 42.300 42.288 0.012 RESID 32 (L): H 8.936 8.936 9.090 -0.154 RESID 33 (K): N 118.576 118.576 128.621 -10.045 RESID 33 (K): C 176.714 176.714 174.853 1.861 RESID 33 (K): CA 60.500 60.500 54.655 5.845 RESID 33 (K): CB 32.900 32.900 34.978 -2.078 RESID 33 (K): H 8.390 8.390 9.352 -0.962 RESID 34 (E): N 116.152 116.152 127.966 -11.814 RESID 34 (E): C 177.689 177.689 175.074 2.615 RESID 34 (E): CA 59.400 59.400 55.765 3.635 RESID 34 (E): CB 29.400 29.400 31.145 -1.745 RESID 34 (E): H 7.326 7.326 8.460 -1.134 RESID 35 (L): N 123.632 123.632 127.479 -3.847 RESID 35 (L): C 178.845 178.845 176.265 2.580 RESID 35 (L): CA 59.800 59.800 52.907 6.893 RESID 35 (L): CB 42.000 42.000 43.333 -1.333 RESID 35 (L): H 7.978 7.978 8.919 -0.941 RESID 36 (I): C 178.328 178.328 176.043 2.285 RESID 36 (I): CA 66.300 66.300 63.161 3.139 RESID 36 (I): CB 38.700 38.700 38.273 0.427 RESID 37 (N): N 118.242 118.242 113.026 5.216 RESID 37 (N): C 177.052 177.052 176.662 0.390 RESID 37 (N): CA 54.800 54.800 53.565 1.235 RESID 37 (N): CB 37.500 37.500 38.209 -0.709 RESID 37 (N): H 8.336 8.336 8.458 -0.122 RESID 38 (N): N 114.845 114.845 118.812 -3.967 RESID 38 (N): C 176.578 176.578 174.601 1.977 RESID 38 (N): CA 55.200 55.200 52.674 2.526 RESID 38 (N): H 8.213 8.213 7.993 0.220 RESID 39 (E): N 113.797 113.797 121.161 -7.364 RESID 39 (E): C 177.689 177.689 174.599 3.090 RESID 39 (E): CA 55.200 55.200 56.998 -1.798 RESID 39 (E): CB 31.300 31.300 30.970 0.330 RESID 39 (E): H 8.522 8.522 8.303 0.219 RESID 40 (L): N 119.982 119.982 123.064 -3.082 RESID 40 (L): C 177.212 177.212 175.619 1.593 RESID 40 (L): CA 54.100 54.100 53.540 0.560 RESID 40 (L): CB 42.700 42.700 44.293 -1.593 RESID 40 (L): H 7.552 7.552 8.579 -1.027 RESID 41 (S): N 114.635 114.635 120.549 -5.914 RESID 41 (S): C 175.688 175.688 172.391 3.297 RESID 41 (S): CA 60.800 60.800 56.848 3.952 RESID 41 (S): CB 64.100 64.100 66.640 -2.540 RESID 41 (S): H 7.592 7.592 9.174 -1.582 RESID 42 (H): N 122.397 122.397 115.397 7.000 RESID 42 (H): C 175.523 175.523 172.440 3.083 RESID 42 (H): CA 58.700 58.700 55.152 3.548 RESID 42 (H): H 10.406 10.406 8.131 2.275 RESID 43 (F): N 117.618 117.618 120.766 -3.148 RESID 43 (F): C 177.431 177.431 176.081 1.350 RESID 43 (F): CA 58.800 58.800 55.456 3.344 RESID 43 (F): H 7.785 7.785 8.497 -0.712 RESID 44 (L): N 120.185 120.185 126.834 -6.649 RESID 44 (L): C 175.829 175.829 176.585 -0.756 RESID 44 (L): CA 53.800 53.800 56.805 -3.005 RESID 44 (L): CB 45.000 45.000 42.396 2.604 RESID 44 (L): H 8.533 8.533 8.796 -0.263 RESID 45 (E): N 121.499 121.499 119.795 1.704 RESID 45 (E): C 175.060 175.060 177.422 -2.362 RESID 45 (E): CA 56.600 56.600 56.824 -0.224 RESID 45 (E): CB 30.600 30.600 29.530 1.070 RESID 45 (E): H 8.130 8.130 8.325 -0.195 RESID 46 (E): N 122.480 122.480 123.991 -1.511 RESID 46 (E): C 176.861 176.861 175.810 1.051 RESID 46 (E): CA 56.800 56.800 57.021 -0.221 RESID 46 (E): CB 30.700 30.700 29.015 1.685 RESID 46 (E): H 8.123 8.123 8.533 -0.410 RESID 47 (I): N 127.680 127.680 118.515 9.165 RESID 47 (I): C 175.931 175.931 175.598 0.333 RESID 47 (I): CA 62.100 62.100 60.700 1.400 RESID 47 (I): CB 38.600 38.600 37.996 0.604 RESID 47 (I): H 9.897 9.897 7.715 2.182 RESID 48 (K): N 126.846 126.846 124.721 2.125 RESID 48 (K): C 175.896 175.896 175.875 0.021 RESID 48 (K): CA 56.600 56.600 53.832 2.768 RESID 48 (K): CB 34.700 34.700 34.287 0.413 RESID 48 (K): H 9.077 9.077 7.512 1.565 RESID 49 (E): C 179.470 179.470 175.951 3.519 RESID 49 (E): CA 55.600 55.600 57.183 -1.583 RESID 49 (E): CB 31.800 31.800 29.643 2.157 RESID 50 (Q): N 125.850 125.850 117.055 8.795 RESID 50 (Q): C 176.883 176.883 176.614 0.269 RESID 50 (Q): CA 58.500 58.500 57.462 1.038 RESID 50 (Q): CB 28.400 28.400 28.813 -0.413 RESID 50 (Q): H 9.041 9.041 8.807 0.234 RESID 51 (E): N 117.404 117.404 112.570 4.834 RESID 51 (E): C 178.262 178.262 175.201 3.061 RESID 51 (E): CA 59.700 59.700 55.605 4.095 RESID 51 (E): CB 29.300 29.300 30.030 -0.730 RESID 51 (E): H 9.352 9.352 7.457 1.895 RESID 52 (V): N 118.888 118.888 121.987 -3.099 RESID 52 (V): C 177.677 177.677 174.620 3.057 RESID 52 (V): CA 66.100 66.100 61.674 4.426 RESID 52 (V): CB 31.700 31.700 31.135 0.565 RESID 52 (V): H 7.247 7.247 7.221 0.026 RESID 53 (V): N 119.906 119.906 123.913 -4.007 RESID 53 (V): C 176.742 176.742 174.897 1.845 RESID 53 (V): CA 66.200 66.200 60.694 5.506 RESID 53 (V): CB 31.600 31.600 34.456 -2.856 RESID 53 (V): H 7.264 7.264 8.502 -1.238 RESID 54 (D): N 121.483 121.483 121.507 -0.024 RESID 54 (D): C 178.291 178.291 174.476 3.815 RESID 54 (D): CA 58.200 58.200 52.322 5.878 RESID 54 (D): CB 40.000 40.000 44.130 -4.130 RESID 54 (D): H 8.524 8.524 9.104 -0.580 RESID 55 (K): N 120.875 120.875 127.731 -6.856 RESID 55 (K): C 179.054 179.054 176.343 2.711 RESID 55 (K): CA 58.900 58.900 55.580 3.320 RESID 55 (K): CB 32.200 32.200 32.897 -0.697 RESID 55 (K): H 7.580 7.580 8.829 -1.249 RESID 56 (V): N 121.960 121.960 124.366 -2.406 RESID 56 (V): C 178.221 178.221 174.964 3.257 RESID 56 (V): CA 67.000 67.000 61.153 5.847 RESID 56 (V): CB 31.700 31.700 33.563 -1.863 RESID 56 (V): H 8.279 8.279 8.763 -0.484 RESID 57 (M): N 118.815 118.815 126.041 -7.226 RESID 57 (M): C 176.888 176.888 175.318 1.570 RESID 57 (M): CA 57.900 57.900 54.273 3.627 RESID 57 (M): CB 32.900 32.900 33.182 -0.282 RESID 57 (M): H 8.467 8.467 8.948 -0.481 RESID 58 (E): N 117.894 117.894 125.812 -7.918 RESID 58 (E): C 178.510 178.510 176.435 2.075 RESID 58 (E): CA 59.400 59.400 57.284 2.116 RESID 58 (E): CB 29.800 29.800 30.745 -0.945 RESID 58 (E): H 8.073 8.073 8.792 -0.719 RESID 59 (T): N 113.244 113.244 113.076 0.168 RESID 59 (T): C 174.778 174.778 172.869 1.909 RESID 59 (T): CA 65.600 65.600 59.843 5.757 RESID 59 (T): CB 69.600 69.600 70.858 -1.258 RESID 59 (T): H 7.739 7.739 7.574 0.165 RESID 60 (L): N 119.636 119.636 123.753 -4.117 RESID 60 (L): C 177.561 177.561 177.414 0.147 RESID 60 (L): CA 55.600 55.600 56.989 -1.389 RESID 60 (L): CB 43.300 43.300 41.081 2.219 RESID 60 (L): H 7.643 7.643 8.798 -1.155 RESID 61 (D): N 117.424 117.424 125.098 -7.674 RESID 61 (D): C 175.915 175.915 174.796 1.119 RESID 61 (D): CA 54.600 54.600 53.812 0.788 RESID 61 (D): H 7.984 7.984 8.652 -0.668 RESID 62 (N): N 127.650 127.650 122.499 5.151 RESID 62 (N): C 175.905 175.905 174.387 1.518 RESID 62 (N): CA 54.900 54.900 53.187 1.714 RESID 62 (N): CB 40.400 40.400 39.900 0.500 RESID 62 (N): H 9.032 9.032 8.313 0.719 RESID 63 (D): N 116.676 116.676 123.551 -6.875 RESID 63 (D): C 177.604 177.604 174.815 2.789 RESID 63 (D): CA 53.400 53.400 50.622 2.778 RESID 63 (D): CB 40.200 40.200 45.282 -5.082 RESID 63 (D): H 8.302 8.302 9.686 -1.384 RESID 64 (G): N 109.334 109.334 109.685 -0.351 RESID 64 (G): C 174.834 174.834 174.464 0.370 RESID 64 (G): CA 47.700 47.700 43.317 4.383 RESID 64 (G): H 7.681 7.681 9.032 -1.351 RESID 65 (D): N 120.960 120.960 125.986 -5.026 RESID 65 (D): C 177.010 177.010 174.709 2.301 RESID 65 (D): CA 53.800 53.800 53.901 -0.101 RESID 65 (D): CB 40.300 40.300 41.173 -0.873 RESID 65 (D): H 8.386 8.386 9.400 -1.014 RESID 66 (G): N 113.875 113.875 117.202 -3.327 RESID 66 (G): C 172.343 172.343 174.098 -1.755 RESID 66 (G): CA 45.900 45.900 42.848 3.052 RESID 66 (G): H 10.212 10.212 9.051 1.161 RESID 67 (E): N 118.701 118.701 125.666 -6.965 RESID 67 (E): C 174.711 174.711 176.137 -1.426 RESID 67 (E): CA 55.200 55.200 55.800 -0.600 RESID 67 (E): H 7.949 7.949 8.888 -0.939 RESID 68 (C): N 124.753 124.753 127.170 -2.417 RESID 68 (C): C 174.411 174.411 176.791 -2.380 RESID 68 (C): CA 57.000 57.000 62.995 -5.995 RESID 68 (C): CB 28.100 28.100 27.842 0.258 RESID 68 (C): H 9.486 9.486 8.815 0.671 RESID 69 (D): N 132.376 132.376 119.012 13.364 RESID 69 (D): C 175.307 175.307 174.502 0.805 RESID 69 (D): CA 53.300 53.300 53.960 -0.660 RESID 69 (D): CB 40.600 40.600 38.849 1.751 RESID 69 (D): H 9.911 9.911 8.481 1.430 RESID 70 (F): N 119.131 119.131 120.060 -0.929 RESID 70 (F): C 176.482 176.482 174.775 1.707 RESID 70 (F): CA 62.900 62.900 58.347 4.553 RESID 70 (F): CB 39.100 39.100 40.093 -0.993 RESID 70 (F): H 9.075 9.075 8.089 0.986 RESID 71 (Q): N 119.323 119.323 118.265 1.058 RESID 71 (Q): C 179.517 179.517 173.996 5.521 RESID 71 (Q): CA 60.100 60.100 57.040 3.060 RESID 71 (Q): CB 28.200 28.200 27.625 0.576 RESID 71 (Q): H 8.047 8.047 8.459 -0.412 RESID 72 (E): N 123.228 123.228 115.758 7.470 RESID 72 (E): C 179.337 179.337 174.876 4.461 RESID 72 (E): CA 58.900 58.900 54.963 3.937 RESID 72 (E): CB 30.300 30.300 33.294 -2.994 RESID 72 (E): H 9.061 9.061 7.183 1.878 RESID 73 (F): N 123.155 123.155 118.596 4.559 RESID 73 (F): C 176.497 176.497 175.369 1.128 RESID 73 (F): CA 60.800 60.800 57.010 3.790 RESID 73 (F): CB 39.700 39.700 40.689 -0.989 RESID 73 (F): H 8.863 8.863 9.389 -0.526 RESID 74 (M): N 119.622 119.622 122.758 -3.136 RESID 74 (M): C 178.476 178.476 174.844 3.632 RESID 74 (M): CA 56.200 56.200 55.792 0.408 RESID 74 (M): CB 30.400 30.400 33.470 -3.070 RESID 74 (M): H 8.217 8.217 8.976 -0.759 RESID 75 (A): N 123.073 123.073 128.621 -5.548 RESID 75 (A): C 180.129 180.129 175.160 4.969 RESID 75 (A): CA 55.200 55.200 50.318 4.882 RESID 75 (A): H 7.490 7.490 9.347 -1.857 RESID 76 (F): N 122.171 122.171 122.397 -0.226 RESID 76 (F): C 176.365 176.365 175.076 1.289 RESID 76 (F): CA 59.800 59.800 57.361 2.439 RESID 76 (F): CB 38.600 38.600 42.705 -4.105 RESID 76 (F): H 7.676 7.676 8.211 -0.535 RESID 77 (V): N 119.765 119.765 123.853 -4.088 RESID 77 (V): C 179.175 179.175 177.732 1.443 RESID 77 (V): CA 66.800 66.800 60.501 6.299 RESID 77 (V): CB 31.200 31.200 32.287 -1.087 RESID 77 (V): H 8.498 8.498 8.631 -0.133 RESID 78 (A): N 123.880 123.880 121.926 1.954 RESID 78 (A): C 178.630 178.630 177.561 1.069 RESID 78 (A): CA 56.100 56.100 54.843 1.257 RESID 78 (A): CB 18.300 18.300 18.573 -0.273 RESID 78 (A): H 8.193 8.193 8.693 -0.500 RESID 79 (M): N 120.537 120.537 114.805 5.732 RESID 79 (M): C 178.430 178.430 176.597 1.833 RESID 79 (M): CA 59.500 59.500 54.788 4.712 RESID 79 (M): CB 32.800 32.800 32.240 0.560 RESID 79 (M): H 7.883 7.883 7.923 -0.040 RESID 80 (V): N 120.374 120.374 119.167 1.207 RESID 80 (V): CA 66.200 66.200 61.552 4.648 RESID 80 (V): H 8.299 8.299 7.425 0.874 RESID 82 (T): C 175.144 175.144 173.002 2.142 RESID 82 (T): CA 65.800 65.800 61.124 4.676 RESID 83 (A): N 123.244 123.244 123.503 -0.259 RESID 83 (A): C 178.574 178.574 175.241 3.333 RESID 83 (A): CA 53.900 53.900 49.790 4.110 RESID 83 (A): CB 19.000 19.000 21.447 -2.447 RESID 83 (A): H 7.587 7.587 8.653 -1.066 RESID 84 (C): N 116.910 116.910 117.685 -0.775 RESID 84 (C): CA 59.800 59.800 57.193 2.607 RESID 84 (C): CB 27.900 27.900 28.792 -0.892 RESID 84 (C): H 7.788 7.788 8.349 -0.561 RESID 86 (E): CA 58.600 58.600 58.245 0.355 RESID 86 (E): CB 29.400 29.400 30.172 -0.773 RESID 87 (F): N 118.550 118.550 119.341 -0.791 RESID 87 (F): C 175.597 175.597 174.387 1.210 RESID 87 (F): CA 59.100 59.100 57.269 1.831 RESID 87 (F): CB 39.400 39.400 40.423 -1.023 RESID 87 (F): H 7.838 7.838 7.647 0.191 RESID 88 (F): N 118.438 118.438 125.251 -6.813 RESID 88 (F): C 175.241 175.241 176.013 -0.772 RESID 88 (F): CA 58.200 58.200 58.227 -0.027 RESID 88 (F): CB 39.700 39.700 37.504 2.196 RESID 88 (F): H 7.718 7.718 8.493 -0.775 RESID 89 (E): N 121.366 121.366 126.727 -5.361 RESID 89 (E): C 175.437 175.437 177.005 -1.568 RESID 89 (E): CA 56.600 56.600 54.156 2.444 RESID 89 (E): CB 30.300 30.300 31.826 -1.526 RESID 89 (E): H 7.959 7.959 8.108 -0.149 RESID 90 (H): N 120.349 120.349 116.539 3.810 RESID 90 (H): C 173.652 173.652 176.060 -2.408 RESID 90 (H): CA 55.800 55.800 58.369 -2.569 RESID 90 (H): CB 30.100 30.100 28.935 1.165 RESID 90 (H): H 8.116 8.116 8.752 -0.636 RESID 91 (E): N 127.965 127.965 118.910 9.055 RESID 91 (E): H 8.235 8.235 7.639 0.596 N HA C CA CB H RESID 21 (E): -2.977 ----- -0.542 0.846 1.119 0.413 RESID 22 (G): 12.271 ----- 6.246 ----- ----- 0.902 RESID 23 (D): -12.309 ----- 3.626 2.162 ----- -1.188 RESID 24 (K): 4.106 ----- 1.115 2.551 -1.654 0.301 RESID 25 (H): -8.777 ----- -2.676 1.034 -0.651 0.690 RESID 26 (K): -14.327 ----- 0.523 -0.458 9.036 -1.178 RESID 27 (L): 6.217 ----- -0.490 -2.267 0.889 2.330 RESID 28 (K): 0.908 ----- 1.218 -1.269 ----- 1.052 RESID 29 (K): 3.503 ----- 2.599 6.766 ----- 1.565 RESID 30 (S): -1.590 ----- 3.935 4.958 -4.603 1.145 RESID 31 (E): 3.966 ----- 2.736 4.680 -2.420 -2.934 RESID 32 (L): -2.972 ----- 1.424 2.225 0.012 -0.154 RESID 33 (K): -10.045 ----- 1.861 5.845 -2.078 -0.962 RESID 34 (E): -11.814 ----- 2.615 3.635 -1.745 -1.134 RESID 35 (L): -3.847 ----- 2.580 6.893 -1.333 -0.941 RESID 36 (I): ----- ----- 2.285 3.139 0.427 ----- RESID 37 (N): 5.216 ----- 0.390 1.235 -0.709 -0.122 RESID 38 (N): -3.967 ----- 1.977 2.526 ----- 0.220 RESID 39 (E): -7.364 ----- 3.090 -1.798 0.330 0.219 RESID 40 (L): -3.082 ----- 1.593 0.560 -1.593 -1.027 RESID 41 (S): -5.914 ----- 3.297 3.952 -2.540 -1.582 RESID 42 (H): 7.000 ----- 3.083 3.548 ----- 2.275 RESID 43 (F): -3.148 ----- 1.350 3.344 ----- -0.712 RESID 44 (L): -6.649 ----- -0.756 -3.005 2.604 -0.263 RESID 45 (E): 1.704 ----- -2.362 -0.224 1.070 -0.195 RESID 46 (E): -1.511 ----- 1.051 -0.221 1.685 -0.410 RESID 47 (I): 9.165 ----- 0.333 1.400 0.604 2.182 RESID 48 (K): 2.125 ----- 0.021 2.768 0.413 1.565 RESID 49 (E): ----- ----- 3.519 -1.583 2.157 ----- RESID 50 (Q): 8.795 ----- 0.269 1.038 -0.413 0.234 RESID 51 (E): 4.834 ----- 3.061 4.095 -0.730 1.895 RESID 52 (V): -3.099 ----- 3.057 4.426 0.565 0.026 RESID 53 (V): -4.007 ----- 1.845 5.506 -2.856 -1.238 RESID 54 (D): -0.024 ----- 3.815 5.878 -4.130 -0.580 RESID 55 (K): -6.856 ----- 2.711 3.320 -0.697 -1.249 RESID 56 (V): -2.406 ----- 3.257 5.847 -1.863 -0.484 RESID 57 (M): -7.226 ----- 1.570 3.627 -0.282 -0.481 RESID 58 (E): -7.918 ----- 2.075 2.116 -0.945 -0.719 RESID 59 (T): 0.168 ----- 1.909 5.757 -1.258 0.165 RESID 60 (L): -4.117 ----- 0.147 -1.389 2.219 -1.155 RESID 61 (D): -7.674 ----- 1.119 0.788 ----- -0.668 RESID 62 (N): 5.151 ----- 1.518 1.714 0.500 0.719 RESID 63 (D): -6.875 ----- 2.789 2.778 -5.082 -1.384 RESID 64 (G): -0.351 ----- 0.370 4.383 ----- -1.351 RESID 65 (D): -5.026 ----- 2.301 -0.101 -0.873 -1.014 RESID 66 (G): -3.327 ----- -1.755 3.052 ----- 1.161 RESID 67 (E): -6.965 ----- -1.426 -0.600 ----- -0.939 RESID 68 (C): -2.417 ----- -2.380 -5.995 0.258 0.671 RESID 69 (D): 13.364 ----- 0.805 -0.660 1.751 1.430 RESID 70 (F): -0.929 ----- 1.707 4.553 -0.993 0.986 RESID 71 (Q): 1.058 ----- 5.521 3.060 0.576 -0.412 RESID 72 (E): 7.470 ----- 4.461 3.937 -2.994 1.878 RESID 73 (F): 4.559 ----- 1.128 3.790 -0.989 -0.526 RESID 74 (M): -3.136 ----- 3.632 0.408 -3.070 -0.759 RESID 75 (A): -5.548 ----- 4.969 4.882 ----- -1.857 RESID 76 (F): -0.226 ----- 1.289 2.439 -4.105 -0.535 RESID 77 (V): -4.088 ----- 1.443 6.299 -1.087 -0.133 RESID 78 (A): 1.954 ----- 1.069 1.257 -0.273 -0.500 RESID 79 (M): 5.732 ----- 1.833 4.712 0.560 -0.040 RESID 80 (V): 1.207 ----- ----- 4.648 ----- 0.874 RESID 82 (T): ----- ----- 2.142 4.676 ----- ----- RESID 83 (A): -0.259 ----- 3.333 4.110 -2.447 -1.066 RESID 84 (C): -0.775 ----- ----- 2.607 -0.892 -0.561 RESID 86 (E): ----- ----- ----- 0.355 -0.773 ----- RESID 87 (F): -0.791 ----- 1.210 1.831 -1.023 0.191 RESID 88 (F): -6.813 ----- -0.772 -0.027 2.196 -0.775 RESID 89 (E): -5.361 ----- -1.568 2.444 -1.526 -0.149 RESID 90 (H): 3.810 ----- -2.408 -2.569 1.165 -0.636 RESID 91 (E): 9.055 ----- ----- ----- ----- 0.596 DATA CS_STAT_INFO N RMS: 6.004 ppm Count: 65 Average Difference: 1.126 +/- 5.943 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.463 ppm Count: 66 Average Difference: -1.576 +/- 1.907 ppm DATA CS_STAT_INFO CA RMS: 3.485 ppm Count: 68 Average Difference: -2.302 +/- 2.636 ppm DATA CS_STAT_INFO CB RMS: 2.226 ppm Count: 55 Average Difference: 0.522 +/- 2.184 ppm DATA CS_STAT_INFO HN RMS: 1.083 ppm Count: 65 Average Difference: 0.097 +/- 1.087 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 174.788 2.309 RESID 20 (R): CA 60.100 60.100 55.574 4.526 RESID 20 (R): CB 31.000 31.000 30.947 0.053 RESID 21 (E): N 116.519 116.519 120.504 -3.985 RESID 21 (E): C 175.055 175.055 175.649 -0.594 RESID 21 (E): CA 55.600 55.600 54.305 1.295 RESID 21 (E): CB 35.700 35.700 34.046 1.654 RESID 21 (E): H 9.468 9.468 9.245 0.223 RESID 22 (G): N 122.197 122.197 109.767 12.430 RESID 22 (G): C 180.081 180.081 173.815 6.266 RESID 22 (G): H 10.096 10.096 9.296 0.800 RESID 23 (D): N 113.764 113.764 126.374 -12.610 RESID 23 (D): C 178.957 178.957 175.469 3.488 RESID 23 (D): CA 55.500 55.500 53.549 1.951 RESID 23 (D): H 8.115 8.115 9.349 -1.234 RESID 24 (K): N 131.954 131.954 127.725 4.229 RESID 24 (K): C 176.539 176.539 175.251 1.288 RESID 24 (K): CA 58.200 58.200 55.171 3.029 RESID 24 (K): CB 31.700 31.700 33.262 -1.562 RESID 24 (K): H 9.484 9.484 9.060 0.424 RESID 25 (H): N 119.313 119.313 128.655 -9.342 RESID 25 (H): C 172.815 172.815 174.649 -1.834 RESID 25 (H): CA 55.500 55.500 54.918 0.582 RESID 25 (H): CB 30.800 30.800 31.946 -1.146 RESID 25 (H): H 9.589 9.589 8.767 0.822 RESID 26 (K): N 115.394 115.394 126.157 -10.763 RESID 26 (K): C 174.608 174.608 175.068 -0.460 RESID 26 (K): CA 55.400 55.400 56.775 -1.375 RESID 26 (K): CB 39.100 39.100 32.088 7.012 RESID 26 (K): H 7.095 7.095 7.944 -0.849 RESID 27 (L): N 126.263 126.263 119.681 6.582 RESID 27 (L): C 175.637 175.637 176.281 -0.644 RESID 27 (L): CA 52.800 52.800 53.762 -0.962 RESID 27 (L): CB 43.700 43.700 42.001 1.699 RESID 27 (L): H 9.595 9.595 7.064 2.531 RESID 28 (K): N 124.436 124.436 124.090 0.346 RESID 28 (K): C 177.395 177.395 176.168 1.227 RESID 28 (K): CA 55.200 55.200 56.423 -1.223 RESID 28 (K): H 9.711 9.711 8.539 1.172 RESID 29 (K): N 121.980 121.980 118.715 3.265 RESID 29 (K): C 177.400 177.400 175.097 2.303 RESID 29 (K): CA 62.700 62.700 55.923 6.777 RESID 29 (K): H 9.084 9.084 7.495 1.589 RESID 30 (S): N 111.519 111.519 113.636 -2.117 RESID 30 (S): C 176.950 176.950 173.399 3.551 RESID 30 (S): CA 61.100 61.100 57.186 3.914 RESID 30 (S): CB 61.300 61.300 65.088 -3.788 RESID 30 (S): H 8.267 8.267 7.193 1.074 RESID 31 (E): N 123.792 123.792 120.178 3.614 RESID 31 (E): C 179.463 179.463 177.131 2.332 RESID 31 (E): CA 60.100 60.100 55.301 4.799 RESID 31 (E): CB 29.200 29.200 31.707 -2.507 RESID 31 (E): H 6.603 6.603 9.671 -3.068 RESID 32 (L): N 121.954 121.954 124.838 -2.884 RESID 32 (L): C 176.995 176.995 175.621 1.374 RESID 32 (L): CA 57.900 57.900 55.403 2.497 RESID 32 (L): CB 42.300 42.300 42.287 0.013 RESID 32 (L): H 8.936 8.936 8.631 0.305 RESID 33 (K): N 118.576 118.576 128.660 -10.084 RESID 33 (K): C 176.714 176.714 175.199 1.515 RESID 33 (K): CA 60.500 60.500 54.732 5.768 RESID 33 (K): CB 32.900 32.900 34.236 -1.336 RESID 33 (K): H 8.390 8.390 9.298 -0.908 RESID 34 (E): N 116.152 116.152 128.487 -12.335 RESID 34 (E): C 177.689 177.689 175.572 2.117 RESID 34 (E): CA 59.400 59.400 56.110 3.290 RESID 34 (E): CB 29.400 29.400 30.674 -1.274 RESID 34 (E): H 7.326 7.326 8.091 -0.765 RESID 35 (L): N 123.632 123.632 127.457 -3.825 RESID 35 (L): C 178.845 178.845 176.442 2.403 RESID 35 (L): CA 59.800 59.800 52.115 7.685 RESID 35 (L): CB 42.000 42.000 43.149 -1.149 RESID 35 (L): H 7.978 7.978 8.978 -1.000 RESID 36 (I): C 178.328 178.328 175.698 2.630 RESID 36 (I): CA 66.300 66.300 62.951 3.349 RESID 36 (I): CB 38.700 38.700 38.213 0.487 RESID 37 (N): N 118.242 118.242 112.834 5.408 RESID 37 (N): C 177.052 177.052 176.575 0.477 RESID 37 (N): CA 54.800 54.800 53.173 1.627 RESID 37 (N): CB 37.500 37.500 38.512 -1.012 RESID 37 (N): H 8.336 8.336 8.417 -0.081 RESID 38 (N): N 114.845 114.845 118.992 -4.147 RESID 38 (N): C 176.578 176.578 174.500 2.078 RESID 38 (N): CA 55.200 55.200 52.709 2.491 RESID 38 (N): H 8.213 8.213 7.985 0.228 RESID 39 (E): N 113.797 113.797 120.890 -7.093 RESID 39 (E): C 177.689 177.689 174.336 3.353 RESID 39 (E): CA 55.200 55.200 56.609 -1.409 RESID 39 (E): CB 31.300 31.300 31.069 0.231 RESID 39 (E): H 8.522 8.522 8.372 0.150 RESID 40 (L): N 119.982 119.982 122.720 -2.738 RESID 40 (L): C 177.212 177.212 175.494 1.718 RESID 40 (L): CA 54.100 54.100 53.380 0.720 RESID 40 (L): CB 42.700 42.700 44.349 -1.649 RESID 40 (L): H 7.552 7.552 8.486 -0.934 RESID 41 (S): N 114.635 114.635 120.663 -6.028 RESID 41 (S): C 175.688 175.688 172.721 2.967 RESID 41 (S): CA 60.800 60.800 56.784 4.016 RESID 41 (S): CB 64.100 64.100 66.992 -2.892 RESID 41 (S): H 7.592 7.592 9.009 -1.417 RESID 42 (H): N 122.397 122.397 115.671 6.726 RESID 42 (H): C 175.523 175.523 172.919 2.604 RESID 42 (H): CA 58.700 58.700 55.005 3.695 RESID 42 (H): H 10.406 10.406 8.274 2.132 RESID 43 (F): N 117.618 117.618 122.127 -4.509 RESID 43 (F): C 177.431 177.431 175.799 1.632 RESID 43 (F): CA 58.800 58.800 55.638 3.162 RESID 43 (F): H 7.785 7.785 8.816 -1.031 RESID 44 (L): N 120.185 120.185 127.727 -7.542 RESID 44 (L): C 175.829 175.829 176.187 -0.358 RESID 44 (L): CA 53.800 53.800 56.531 -2.731 RESID 44 (L): CB 45.000 45.000 42.555 2.445 RESID 44 (L): H 8.533 8.533 8.810 -0.277 RESID 45 (E): N 121.499 121.499 118.396 3.103 RESID 45 (E): C 175.060 175.060 177.250 -2.190 RESID 45 (E): CA 56.600 56.600 57.081 -0.481 RESID 45 (E): CB 30.600 30.600 29.061 1.539 RESID 45 (E): H 8.130 8.130 8.190 -0.060 RESID 46 (E): N 122.480 122.480 124.397 -1.917 RESID 46 (E): C 176.861 176.861 175.809 1.052 RESID 46 (E): CA 56.800 56.800 57.094 -0.294 RESID 46 (E): CB 30.700 30.700 29.212 1.488 RESID 46 (E): H 8.123 8.123 8.562 -0.439 RESID 47 (I): N 127.680 127.680 119.208 8.472 RESID 47 (I): C 175.931 175.931 175.227 0.704 RESID 47 (I): CA 62.100 62.100 61.427 0.673 RESID 47 (I): CB 38.600 38.600 37.806 0.794 RESID 47 (I): H 9.897 9.897 7.764 2.133 RESID 48 (K): N 126.846 126.846 123.545 3.301 RESID 48 (K): C 175.896 175.896 175.910 -0.014 RESID 48 (K): CA 56.600 56.600 53.777 2.823 RESID 48 (K): CB 34.700 34.700 34.468 0.232 RESID 48 (K): H 9.077 9.077 7.336 1.741 RESID 49 (E): C 179.470 179.470 176.695 2.775 RESID 49 (E): CA 55.600 55.600 57.393 -1.793 RESID 49 (E): CB 31.800 31.800 29.493 2.307 RESID 50 (Q): N 125.850 125.850 119.716 6.134 RESID 50 (Q): C 176.883 176.883 177.094 -0.211 RESID 50 (Q): CA 58.500 58.500 57.236 1.264 RESID 50 (Q): CB 28.400 28.400 28.523 -0.123 RESID 50 (Q): H 9.041 9.041 8.786 0.255 RESID 51 (E): N 117.404 117.404 112.514 4.890 RESID 51 (E): C 178.262 178.262 175.246 3.016 RESID 51 (E): CA 59.700 59.700 55.670 4.030 RESID 51 (E): CB 29.300 29.300 29.865 -0.565 RESID 51 (E): H 9.352 9.352 7.510 1.842 RESID 52 (V): N 118.888 118.888 121.966 -3.078 RESID 52 (V): C 177.677 177.677 174.643 3.034 RESID 52 (V): CA 66.100 66.100 61.688 4.412 RESID 52 (V): CB 31.700 31.700 30.796 0.904 RESID 52 (V): H 7.247 7.247 7.251 -0.004 RESID 53 (V): N 119.906 119.906 123.403 -3.497 RESID 53 (V): C 176.742 176.742 174.771 1.971 RESID 53 (V): CA 66.200 66.200 60.713 5.487 RESID 53 (V): CB 31.600 31.600 34.745 -3.146 RESID 53 (V): H 7.264 7.264 8.764 -1.500 RESID 54 (D): N 121.483 121.483 121.126 0.357 RESID 54 (D): C 178.291 178.291 174.587 3.704 RESID 54 (D): CA 58.200 58.200 52.144 6.056 RESID 54 (D): CB 40.000 40.000 44.372 -4.372 RESID 54 (D): H 8.524 8.524 9.148 -0.624 RESID 55 (K): N 120.875 120.875 127.768 -6.893 RESID 55 (K): C 179.054 179.054 176.313 2.741 RESID 55 (K): CA 58.900 58.900 55.567 3.333 RESID 55 (K): CB 32.200 32.200 32.445 -0.245 RESID 55 (K): H 7.580 7.580 8.882 -1.302 RESID 56 (V): N 121.960 121.960 123.785 -1.825 RESID 56 (V): C 178.221 178.221 175.192 3.029 RESID 56 (V): CA 67.000 67.000 61.237 5.763 RESID 56 (V): CB 31.700 31.700 33.550 -1.850 RESID 56 (V): H 8.279 8.279 8.803 -0.524 RESID 57 (M): N 118.815 118.815 126.408 -7.593 RESID 57 (M): C 176.888 176.888 175.150 1.738 RESID 57 (M): CA 57.900 57.900 54.735 3.165 RESID 57 (M): CB 32.900 32.900 33.010 -0.110 RESID 57 (M): H 8.467 8.467 8.984 -0.517 RESID 58 (E): N 117.894 117.894 125.777 -7.883 RESID 58 (E): C 178.510 178.510 176.362 2.148 RESID 58 (E): CA 59.400 59.400 57.012 2.388 RESID 58 (E): CB 29.800 29.800 31.155 -1.355 RESID 58 (E): H 8.073 8.073 8.748 -0.675 RESID 59 (T): N 113.244 113.244 113.544 -0.300 RESID 59 (T): C 174.778 174.778 172.926 1.852 RESID 59 (T): CA 65.600 65.600 59.930 5.670 RESID 59 (T): CB 69.600 69.600 70.935 -1.335 RESID 59 (T): H 7.739 7.739 7.510 0.229 RESID 60 (L): N 119.636 119.636 124.100 -4.464 RESID 60 (L): C 177.561 177.561 177.208 0.353 RESID 60 (L): CA 55.600 55.600 56.247 -0.647 RESID 60 (L): CB 43.300 43.300 40.886 2.414 RESID 60 (L): H 7.643 7.643 8.698 -1.055 RESID 61 (D): N 117.424 117.424 125.017 -7.593 RESID 61 (D): C 175.915 175.915 174.437 1.478 RESID 61 (D): CA 54.600 54.600 53.799 0.801 RESID 61 (D): H 7.984 7.984 8.633 -0.649 RESID 62 (N): N 127.650 127.650 122.090 5.560 RESID 62 (N): C 175.905 175.905 174.240 1.665 RESID 62 (N): CA 54.900 54.900 52.776 2.124 RESID 62 (N): CB 40.400 40.400 39.511 0.889 RESID 62 (N): H 9.032 9.032 8.071 0.961 RESID 63 (D): N 116.676 116.676 123.387 -6.711 RESID 63 (D): C 177.604 177.604 175.053 2.551 RESID 63 (D): CA 53.400 53.400 50.569 2.831 RESID 63 (D): CB 40.200 40.200 45.039 -4.839 RESID 63 (D): H 8.302 8.302 9.495 -1.193 RESID 64 (G): N 109.334 109.334 110.162 -0.828 RESID 64 (G): C 174.834 174.834 174.782 0.052 RESID 64 (G): CA 47.700 47.700 43.368 4.332 RESID 64 (G): H 7.681 7.681 9.042 -1.361 RESID 65 (D): N 120.960 120.960 126.408 -5.448 RESID 65 (D): C 177.010 177.010 174.727 2.283 RESID 65 (D): CA 53.800 53.800 54.118 -0.318 RESID 65 (D): CB 40.300 40.300 40.728 -0.428 RESID 65 (D): H 8.386 8.386 9.329 -0.943 RESID 66 (G): N 113.875 113.875 117.447 -3.572 RESID 66 (G): C 172.343 172.343 174.187 -1.844 RESID 66 (G): CA 45.900 45.900 42.942 2.958 RESID 66 (G): H 10.212 10.212 8.959 1.253 RESID 67 (E): N 118.701 118.701 125.471 -6.770 RESID 67 (E): C 174.711 174.711 176.322 -1.611 RESID 67 (E): CA 55.200 55.200 55.873 -0.673 RESID 67 (E): H 7.949 7.949 8.991 -1.042 RESID 68 (C): N 124.753 124.753 126.301 -1.548 RESID 68 (C): C 174.411 174.411 175.679 -1.268 RESID 68 (C): CA 57.000 57.000 62.162 -5.162 RESID 68 (C): CB 28.100 28.100 27.827 0.273 RESID 68 (C): H 9.486 9.486 8.818 0.668 RESID 69 (D): N 132.376 132.376 118.740 13.636 RESID 69 (D): C 175.307 175.307 176.611 -1.304 RESID 69 (D): CA 53.300 53.300 55.806 -2.506 RESID 69 (D): CB 40.600 40.600 41.265 -0.665 RESID 69 (D): H 9.911 9.911 8.067 1.844 RESID 70 (F): N 119.131 119.131 119.516 -0.385 RESID 70 (F): C 176.482 176.482 174.875 1.607 RESID 70 (F): CA 62.900 62.900 57.840 5.060 RESID 70 (F): CB 39.100 39.100 40.070 -0.970 RESID 70 (F): H 9.075 9.075 8.071 1.004 RESID 71 (Q): N 119.323 119.323 116.494 2.829 RESID 71 (Q): C 179.517 179.517 174.112 5.405 RESID 71 (Q): CA 60.100 60.100 56.965 3.135 RESID 71 (Q): CB 28.200 28.200 27.485 0.715 RESID 71 (Q): H 8.047 8.047 8.282 -0.235 RESID 72 (E): N 123.228 123.228 115.393 7.835 RESID 72 (E): C 179.337 179.337 175.070 4.267 RESID 72 (E): CA 58.900 58.900 54.799 4.101 RESID 72 (E): CB 30.300 30.300 32.914 -2.614 RESID 72 (E): H 9.061 9.061 7.190 1.871 RESID 73 (F): N 123.155 123.155 118.305 4.850 RESID 73 (F): C 176.497 176.497 175.442 1.055 RESID 73 (F): CA 60.800 60.800 57.255 3.545 RESID 73 (F): CB 39.700 39.700 40.229 -0.529 RESID 73 (F): H 8.863 8.863 9.245 -0.382 RESID 74 (M): N 119.622 119.622 122.898 -3.276 RESID 74 (M): C 178.476 178.476 174.895 3.581 RESID 74 (M): CA 56.200 56.200 55.780 0.420 RESID 74 (M): CB 30.400 30.400 33.668 -3.268 RESID 74 (M): H 8.217 8.217 9.084 -0.867 RESID 75 (A): N 123.073 123.073 127.780 -4.707 RESID 75 (A): C 180.129 180.129 175.093 5.036 RESID 75 (A): CA 55.200 55.200 50.591 4.609 RESID 75 (A): H 7.490 7.490 9.264 -1.774 RESID 76 (F): N 122.171 122.171 121.411 0.760 RESID 76 (F): C 176.365 176.365 174.780 1.585 RESID 76 (F): CA 59.800 59.800 57.228 2.572 RESID 76 (F): CB 38.600 38.600 43.089 -4.489 RESID 76 (F): H 7.676 7.676 8.304 -0.628 RESID 77 (V): N 119.765 119.765 125.134 -5.369 RESID 77 (V): C 179.175 179.175 177.697 1.478 RESID 77 (V): CA 66.800 66.800 60.899 5.901 RESID 77 (V): CB 31.200 31.200 32.174 -0.974 RESID 77 (V): H 8.498 8.498 8.914 -0.416 RESID 78 (A): N 123.880 123.880 121.907 1.973 RESID 78 (A): C 178.630 178.630 177.573 1.057 RESID 78 (A): CA 56.100 56.100 55.179 0.921 RESID 78 (A): CB 18.300 18.300 18.746 -0.446 RESID 78 (A): H 8.193 8.193 8.872 -0.679 RESID 79 (M): N 120.537 120.537 113.520 7.017 RESID 79 (M): C 178.430 178.430 176.990 1.440 RESID 79 (M): CA 59.500 59.500 54.444 5.056 RESID 79 (M): CB 32.800 32.800 32.172 0.628 RESID 79 (M): H 7.883 7.883 7.874 0.009 RESID 80 (V): N 120.374 120.374 118.983 1.391 RESID 80 (V): CA 66.200 66.200 61.778 4.422 RESID 80 (V): H 8.299 8.299 7.919 0.380 RESID 82 (T): C 175.144 175.144 172.880 2.264 RESID 82 (T): CA 65.800 65.800 61.444 4.356 RESID 83 (A): N 123.244 123.244 122.436 0.808 RESID 83 (A): C 178.574 178.574 175.062 3.512 RESID 83 (A): CA 53.900 53.900 50.335 3.565 RESID 83 (A): CB 19.000 19.000 21.487 -2.487 RESID 83 (A): H 7.587 7.587 8.686 -1.099 RESID 84 (C): N 116.910 116.910 117.101 -0.191 RESID 84 (C): CA 59.800 59.800 57.209 2.591 RESID 84 (C): CB 27.900 27.900 29.333 -1.433 RESID 84 (C): H 7.788 7.788 8.579 -0.791 RESID 86 (E): CA 58.600 58.600 56.808 1.792 RESID 86 (E): CB 29.400 29.400 30.280 -0.880 RESID 87 (F): N 118.550 118.550 119.818 -1.268 RESID 87 (F): C 175.597 175.597 174.978 0.619 RESID 87 (F): CA 59.100 59.100 56.971 2.129 RESID 87 (F): CB 39.400 39.400 40.886 -1.486 RESID 87 (F): H 7.838 7.838 7.726 0.112 RESID 88 (F): N 118.438 118.438 124.077 -5.639 RESID 88 (F): C 175.241 175.241 175.277 -0.036 RESID 88 (F): CA 58.200 58.200 57.133 1.067 RESID 88 (F): CB 39.700 39.700 36.564 3.136 RESID 88 (F): H 7.718 7.718 8.404 -0.686 RESID 89 (E): N 121.366 121.366 125.073 -3.707 RESID 89 (E): C 175.437 175.437 177.570 -2.133 RESID 89 (E): CA 56.600 56.600 56.103 0.497 RESID 89 (E): CB 30.300 30.300 30.639 -0.339 RESID 89 (E): H 7.959 7.959 7.695 0.264 RESID 90 (H): N 120.349 120.349 118.512 1.837 RESID 90 (H): C 173.652 173.652 176.063 -2.411 RESID 90 (H): CA 55.800 55.800 58.883 -3.083 RESID 90 (H): CB 30.100 30.100 29.284 0.816 RESID 90 (H): H 8.116 8.116 8.853 -0.737 RESID 91 (E): N 127.965 127.965 116.254 11.711 RESID 91 (E): H 8.235 8.235 8.269 -0.034 N HA C CA CB H RESID 21 (E): -3.985 ----- -0.594 1.295 1.654 0.223 RESID 22 (G): 12.430 ----- 6.266 ----- ----- 0.800 RESID 23 (D): -12.610 ----- 3.488 1.951 ----- -1.234 RESID 24 (K): 4.229 ----- 1.288 3.029 -1.562 0.424 RESID 25 (H): -9.342 ----- -1.834 0.582 -1.146 0.822 RESID 26 (K): -10.763 ----- -0.460 -1.375 7.012 -0.849 RESID 27 (L): 6.582 ----- -0.644 -0.962 1.699 2.531 RESID 28 (K): 0.346 ----- 1.227 -1.223 ----- 1.172 RESID 29 (K): 3.265 ----- 2.303 6.777 ----- 1.589 RESID 30 (S): -2.117 ----- 3.551 3.914 -3.788 1.074 RESID 31 (E): 3.614 ----- 2.332 4.799 -2.507 -3.068 RESID 32 (L): -2.884 ----- 1.374 2.497 0.013 0.305 RESID 33 (K): -10.084 ----- 1.515 5.768 -1.336 -0.908 RESID 34 (E): -12.335 ----- 2.117 3.290 -1.274 -0.765 RESID 35 (L): -3.825 ----- 2.403 7.685 -1.149 -1.000 RESID 36 (I): ----- ----- 2.630 3.349 0.487 ----- RESID 37 (N): 5.408 ----- 0.477 1.627 -1.012 -0.081 RESID 38 (N): -4.147 ----- 2.078 2.491 ----- 0.228 RESID 39 (E): -7.093 ----- 3.353 -1.409 0.231 0.150 RESID 40 (L): -2.738 ----- 1.718 0.720 -1.649 -0.934 RESID 41 (S): -6.028 ----- 2.967 4.016 -2.892 -1.417 RESID 42 (H): 6.726 ----- 2.604 3.695 ----- 2.132 RESID 43 (F): -4.509 ----- 1.632 3.162 ----- -1.031 RESID 44 (L): -7.542 ----- -0.358 -2.731 2.445 -0.277 RESID 45 (E): 3.103 ----- -2.190 -0.481 1.539 -0.060 RESID 46 (E): -1.917 ----- 1.052 -0.294 1.488 -0.439 RESID 47 (I): 8.472 ----- 0.704 0.673 0.794 2.133 RESID 48 (K): 3.301 ----- -0.014 2.823 0.232 1.741 RESID 49 (E): ----- ----- 2.775 -1.793 2.307 ----- RESID 50 (Q): 6.134 ----- -0.211 1.264 -0.123 0.255 RESID 51 (E): 4.890 ----- 3.016 4.030 -0.565 1.842 RESID 52 (V): -3.078 ----- 3.034 4.412 0.904 -0.004 RESID 53 (V): -3.497 ----- 1.971 5.487 -3.146 -1.500 RESID 54 (D): 0.357 ----- 3.704 6.056 -4.372 -0.624 RESID 55 (K): -6.893 ----- 2.741 3.333 -0.245 -1.302 RESID 56 (V): -1.825 ----- 3.029 5.763 -1.850 -0.524 RESID 57 (M): -7.593 ----- 1.738 3.165 -0.110 -0.517 RESID 58 (E): -7.883 ----- 2.148 2.388 -1.355 -0.675 RESID 59 (T): -0.300 ----- 1.852 5.670 -1.335 0.229 RESID 60 (L): -4.464 ----- 0.353 -0.647 2.414 -1.055 RESID 61 (D): -7.593 ----- 1.478 0.801 ----- -0.649 RESID 62 (N): 5.560 ----- 1.665 2.124 0.889 0.961 RESID 63 (D): -6.711 ----- 2.551 2.831 -4.839 -1.193 RESID 64 (G): -0.828 ----- 0.052 4.332 ----- -1.361 RESID 65 (D): -5.448 ----- 2.283 -0.318 -0.428 -0.943 RESID 66 (G): -3.572 ----- -1.844 2.958 ----- 1.253 RESID 67 (E): -6.770 ----- -1.611 -0.673 ----- -1.042 RESID 68 (C): -1.548 ----- -1.268 -5.162 0.273 0.668 RESID 69 (D): 13.636 ----- -1.304 -2.506 -0.665 1.844 RESID 70 (F): -0.385 ----- 1.607 5.060 -0.970 1.004 RESID 71 (Q): 2.829 ----- 5.405 3.135 0.715 -0.235 RESID 72 (E): 7.835 ----- 4.267 4.101 -2.614 1.871 RESID 73 (F): 4.850 ----- 1.055 3.545 -0.529 -0.382 RESID 74 (M): -3.276 ----- 3.581 0.420 -3.268 -0.867 RESID 75 (A): -4.707 ----- 5.036 4.609 ----- -1.774 RESID 76 (F): 0.760 ----- 1.585 2.572 -4.489 -0.628 RESID 77 (V): -5.369 ----- 1.478 5.901 -0.974 -0.416 RESID 78 (A): 1.973 ----- 1.057 0.921 -0.446 -0.679 RESID 79 (M): 7.017 ----- 1.440 5.056 0.628 0.009 RESID 80 (V): 1.391 ----- ----- 4.422 ----- 0.380 RESID 82 (T): ----- ----- 2.264 4.356 ----- ----- RESID 83 (A): 0.808 ----- 3.512 3.565 -2.487 -1.099 RESID 84 (C): -0.191 ----- ----- 2.591 -1.433 -0.791 RESID 86 (E): ----- ----- ----- 1.792 -0.880 ----- RESID 87 (F): -1.268 ----- 0.619 2.129 -1.486 0.112 RESID 88 (F): -5.639 ----- -0.036 1.067 3.136 -0.686 RESID 89 (E): -3.707 ----- -2.133 0.497 -0.339 0.264 RESID 90 (H): 1.837 ----- -2.411 -3.083 0.816 -0.737 RESID 91 (E): 11.711 ----- ----- ----- ----- -0.034 DATA CS_STAT_INFO N RMS: 6.002 ppm Count: 65 Average Difference: 1.006 +/- 5.963 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.385 ppm Count: 66 Average Difference: -1.512 +/- 1.859 ppm DATA CS_STAT_INFO CA RMS: 3.466 ppm Count: 68 Average Difference: -2.299 +/- 2.612 ppm DATA CS_STAT_INFO CB RMS: 2.105 ppm Count: 55 Average Difference: 0.501 +/- 2.063 ppm DATA CS_STAT_INFO HN RMS: 1.097 ppm Count: 65 Average Difference: 0.089 +/- 1.102 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 20 (R): C 177.097 177.097 175.085 2.012 RESID 20 (R): CA 60.100 60.100 55.751 4.349 RESID 20 (R): CB 31.000 31.000 30.778 0.222 RESID 21 (E): N 116.519 116.519 122.178 -5.659 RESID 21 (E): C 175.055 175.055 175.796 -0.741 RESID 21 (E): CA 55.600 55.600 54.353 1.247 RESID 21 (E): CB 35.700 35.700 33.863 1.837 RESID 21 (E): H 9.468 9.468 9.159 0.309 RESID 22 (G): N 122.197 122.197 111.168 11.029 RESID 22 (G): C 180.081 180.081 174.290 5.791 RESID 22 (G): H 10.096 10.096 9.198 0.898 RESID 23 (D): N 113.764 113.764 126.364 -12.600 RESID 23 (D): C 178.957 178.957 175.411 3.546 RESID 23 (D): CA 55.500 55.500 53.808 1.692 RESID 23 (D): H 8.115 8.115 9.314 -1.199 RESID 24 (K): N 131.954 131.954 127.754 4.200 RESID 24 (K): C 176.539 176.539 175.081 1.458 RESID 24 (K): CA 58.200 58.200 55.196 3.004 RESID 24 (K): CB 31.700 31.700 33.415 -1.715 RESID 24 (K): H 9.484 9.484 9.044 0.440 RESID 25 (H): N 119.313 119.313 127.833 -8.520 RESID 25 (H): C 172.815 172.815 174.385 -1.570 RESID 25 (H): CA 55.500 55.500 54.343 1.157 RESID 25 (H): CB 30.800 30.800 32.382 -1.582 RESID 25 (H): H 9.589 9.589 8.782 0.807 RESID 26 (K): N 115.394 115.394 125.392 -9.998 RESID 26 (K): C 174.608 174.608 175.327 -0.719 RESID 26 (K): CA 55.400 55.400 56.756 -1.356 RESID 26 (K): CB 39.100 39.100 32.198 6.902 RESID 26 (K): H 7.095 7.095 7.936 -0.841 RESID 27 (L): N 126.263 126.263 120.184 6.079 RESID 27 (L): C 175.637 175.637 176.714 -1.077 RESID 27 (L): CA 52.800 52.800 53.908 -1.108 RESID 27 (L): CB 43.700 43.700 41.911 1.789 RESID 27 (L): H 9.595 9.595 7.032 2.563 RESID 28 (K): N 124.436 124.436 125.248 -0.812 RESID 28 (K): C 177.395 177.395 176.198 1.197 RESID 28 (K): CA 55.200 55.200 56.662 -1.462 RESID 28 (K): H 9.711 9.711 8.455 1.256 RESID 29 (K): N 121.980 121.980 118.874 3.106 RESID 29 (K): C 177.400 177.400 174.633 2.767 RESID 29 (K): CA 62.700 62.700 55.836 6.864 RESID 29 (K): H 9.084 9.084 7.558 1.526 RESID 30 (S): N 111.519 111.519 112.996 -1.477 RESID 30 (S): C 176.950 176.950 173.183 3.767 RESID 30 (S): CA 61.100 61.100 56.552 4.548 RESID 30 (S): CB 61.300 61.300 66.049 -4.749 RESID 30 (S): H 8.267 8.267 7.094 1.173 RESID 31 (E): N 123.792 123.792 120.241 3.551 RESID 31 (E): C 179.463 179.463 176.816 2.647 RESID 31 (E): CA 60.100 60.100 55.557 4.543 RESID 31 (E): CB 29.200 29.200 31.442 -2.242 RESID 31 (E): H 6.603 6.603 9.682 -3.079 RESID 32 (L): N 121.954 121.954 124.833 -2.879 RESID 32 (L): C 176.995 176.995 175.801 1.194 RESID 32 (L): CA 57.900 57.900 55.379 2.521 RESID 32 (L): CB 42.300 42.300 42.005 0.295 RESID 32 (L): H 8.936 8.936 9.042 -0.106 RESID 33 (K): N 118.576 118.576 128.665 -10.089 RESID 33 (K): C 176.714 176.714 175.245 1.469 RESID 33 (K): CA 60.500 60.500 55.012 5.488 RESID 33 (K): CB 32.900 32.900 34.159 -1.259 RESID 33 (K): H 8.390 8.390 9.214 -0.824 RESID 34 (E): N 116.152 116.152 128.153 -12.001 RESID 34 (E): C 177.689 177.689 175.516 2.173 RESID 34 (E): CA 59.400 59.400 56.026 3.374 RESID 34 (E): CB 29.400 29.400 30.636 -1.236 RESID 34 (E): H 7.326 7.326 8.312 -0.986 RESID 35 (L): N 123.632 123.632 127.655 -4.023 RESID 35 (L): C 178.845 178.845 176.559 2.286 RESID 35 (L): CA 59.800 59.800 51.908 7.892 RESID 35 (L): CB 42.000 42.000 43.047 -1.046 RESID 35 (L): H 7.978 7.978 8.774 -0.796 RESID 36 (I): C 178.328 178.328 175.875 2.453 RESID 36 (I): CA 66.300 66.300 63.145 3.155 RESID 36 (I): CB 38.700 38.700 38.176 0.524 RESID 37 (N): N 118.242 118.242 112.594 5.648 RESID 37 (N): C 177.052 177.052 176.549 0.503 RESID 37 (N): CA 54.800 54.800 53.100 1.700 RESID 37 (N): CB 37.500 37.500 38.047 -0.547 RESID 37 (N): H 8.336 8.336 8.370 -0.034 RESID 38 (N): N 114.845 114.845 119.063 -4.218 RESID 38 (N): C 176.578 176.578 174.509 2.069 RESID 38 (N): CA 55.200 55.200 52.773 2.427 RESID 38 (N): H 8.213 8.213 8.039 0.174 RESID 39 (E): N 113.797 113.797 121.225 -7.428 RESID 39 (E): C 177.689 177.689 174.380 3.309 RESID 39 (E): CA 55.200 55.200 56.568 -1.368 RESID 39 (E): CB 31.300 31.300 31.038 0.262 RESID 39 (E): H 8.522 8.522 8.237 0.285 RESID 40 (L): N 119.982 119.982 123.534 -3.552 RESID 40 (L): C 177.212 177.212 175.565 1.647 RESID 40 (L): CA 54.100 54.100 53.310 0.790 RESID 40 (L): CB 42.700 42.700 44.032 -1.333 RESID 40 (L): H 7.552 7.552 8.504 -0.952 RESID 41 (S): N 114.635 114.635 120.183 -5.548 RESID 41 (S): C 175.688 175.688 172.635 3.053 RESID 41 (S): CA 60.800 60.800 56.916 3.884 RESID 41 (S): CB 64.100 64.100 66.525 -2.425 RESID 41 (S): H 7.592 7.592 8.994 -1.402 RESID 42 (H): N 122.397 122.397 115.752 6.645 RESID 42 (H): C 175.523 175.523 172.723 2.800 RESID 42 (H): CA 58.700 58.700 55.286 3.414 RESID 42 (H): H 10.406 10.406 8.262 2.144 RESID 43 (F): N 117.618 117.618 120.435 -2.817 RESID 43 (F): C 177.431 177.431 175.296 2.135 RESID 43 (F): CA 58.800 58.800 55.788 3.012 RESID 43 (F): H 7.785 7.785 8.308 -0.523 RESID 44 (L): N 120.185 120.185 123.448 -3.263 RESID 44 (L): C 175.829 175.829 176.397 -0.568 RESID 44 (L): CA 53.800 53.800 55.621 -1.821 RESID 44 (L): CB 45.000 45.000 42.929 2.071 RESID 44 (L): H 8.533 8.533 8.650 -0.117 RESID 45 (E): N 121.499 121.499 119.355 2.144 RESID 45 (E): C 175.060 175.060 177.274 -2.214 RESID 45 (E): CA 56.600 56.600 56.975 -0.375 RESID 45 (E): CB 30.600 30.600 28.597 2.003 RESID 45 (E): H 8.130 8.130 8.213 -0.083 RESID 46 (E): N 122.480 122.480 125.706 -3.226 RESID 46 (E): C 176.861 176.861 175.997 0.864 RESID 46 (E): CA 56.800 56.800 57.681 -0.881 RESID 46 (E): CB 30.700 30.700 29.213 1.487 RESID 46 (E): H 8.123 8.123 8.660 -0.537 RESID 47 (I): N 127.680 127.680 118.377 9.303 RESID 47 (I): C 175.931 175.931 175.790 0.141 RESID 47 (I): CA 62.100 62.100 61.969 0.131 RESID 47 (I): CB 38.600 38.600 37.731 0.869 RESID 47 (I): H 9.897 9.897 7.745 2.152 RESID 48 (K): N 126.846 126.846 124.096 2.750 RESID 48 (K): C 175.896 175.896 175.913 -0.017 RESID 48 (K): CA 56.600 56.600 53.950 2.650 RESID 48 (K): CB 34.700 34.700 34.216 0.484 RESID 48 (K): H 9.077 9.077 7.418 1.659 RESID 49 (E): C 179.470 179.470 176.905 2.565 RESID 49 (E): CA 55.600 55.600 57.362 -1.762 RESID 49 (E): CB 31.800 31.800 29.657 2.143 RESID 50 (Q): N 125.850 125.850 118.898 6.952 RESID 50 (Q): C 176.883 176.883 176.574 0.309 RESID 50 (Q): CA 58.500 58.500 58.529 -0.029 RESID 50 (Q): CB 28.400 28.400 28.458 -0.058 RESID 50 (Q): H 9.041 9.041 8.815 0.226 RESID 51 (E): N 117.404 117.404 113.104 4.300 RESID 51 (E): C 178.262 178.262 175.314 2.948 RESID 51 (E): CA 59.700 59.700 55.833 3.867 RESID 51 (E): CB 29.300 29.300 29.947 -0.647 RESID 51 (E): H 9.352 9.352 7.509 1.843 RESID 52 (V): N 118.888 118.888 122.285 -3.397 RESID 52 (V): C 177.677 177.677 174.940 2.737 RESID 52 (V): CA 66.100 66.100 62.197 3.903 RESID 52 (V): CB 31.700 31.700 31.394 0.306 RESID 52 (V): H 7.247 7.247 7.191 0.056 RESID 53 (V): N 119.906 119.906 123.280 -3.374 RESID 53 (V): C 176.742 176.742 174.655 2.087 RESID 53 (V): CA 66.200 66.200 60.473 5.727 RESID 53 (V): CB 31.600 31.600 35.039 -3.439 RESID 53 (V): H 7.264 7.264 8.941 -1.677 RESID 54 (D): N 121.483 121.483 120.567 0.916 RESID 54 (D): C 178.291 178.291 174.782 3.509 RESID 54 (D): CA 58.200 58.200 52.282 5.918 RESID 54 (D): CB 40.000 40.000 43.627 -3.627 RESID 54 (D): H 8.524 8.524 9.060 -0.536 RESID 55 (K): N 120.875 120.875 128.101 -7.226 RESID 55 (K): C 179.054 179.054 176.114 2.940 RESID 55 (K): CA 58.900 58.900 55.445 3.455 RESID 55 (K): CB 32.200 32.200 31.620 0.580 RESID 55 (K): H 7.580 7.580 8.950 -1.370 RESID 56 (V): N 121.960 121.960 122.518 -0.558 RESID 56 (V): C 178.221 178.221 175.353 2.868 RESID 56 (V): CA 67.000 67.000 61.362 5.638 RESID 56 (V): CB 31.700 31.700 32.880 -1.180 RESID 56 (V): H 8.279 8.279 7.840 0.439 RESID 57 (M): N 118.815 118.815 126.788 -7.973 RESID 57 (M): C 176.888 176.888 175.357 1.531 RESID 57 (M): CA 57.900 57.900 55.045 2.855 RESID 57 (M): CB 32.900 32.900 33.007 -0.107 RESID 57 (M): H 8.467 8.467 8.953 -0.486 RESID 58 (E): N 117.894 117.894 125.030 -7.136 RESID 58 (E): C 178.510 178.510 176.383 2.127 RESID 58 (E): CA 59.400 59.400 57.138 2.262 RESID 58 (E): CB 29.800 29.800 31.066 -1.266 RESID 58 (E): H 8.073 8.073 8.775 -0.702 RESID 59 (T): N 113.244 113.244 112.915 0.329 RESID 59 (T): C 174.778 174.778 172.572 2.206 RESID 59 (T): CA 65.600 65.600 60.061 5.539 RESID 59 (T): CB 69.600 69.600 71.270 -1.670 RESID 59 (T): H 7.739 7.739 7.506 0.233 RESID 60 (L): N 119.636 119.636 123.162 -3.526 RESID 60 (L): C 177.561 177.561 177.257 0.304 RESID 60 (L): CA 55.600 55.600 56.663 -1.063 RESID 60 (L): CB 43.300 43.300 41.131 2.169 RESID 60 (L): H 7.643 7.643 8.668 -1.025 RESID 61 (D): N 117.424 117.424 125.017 -7.593 RESID 61 (D): C 175.915 175.915 174.484 1.431 RESID 61 (D): CA 54.600 54.600 53.954 0.646 RESID 61 (D): H 7.984 7.984 8.642 -0.658 RESID 62 (N): N 127.650 127.650 121.629 6.021 RESID 62 (N): C 175.905 175.905 174.496 1.409 RESID 62 (N): CA 54.900 54.900 52.536 2.364 RESID 62 (N): CB 40.400 40.400 39.300 1.100 RESID 62 (N): H 9.032 9.032 7.945 1.087 RESID 63 (D): N 116.676 116.676 122.787 -6.111 RESID 63 (D): C 177.604 177.604 174.876 2.728 RESID 63 (D): CA 53.400 53.400 50.983 2.417 RESID 63 (D): CB 40.200 40.200 44.793 -4.593 RESID 63 (D): H 8.302 8.302 9.635 -1.333 RESID 64 (G): N 109.334 109.334 111.246 -1.912 RESID 64 (G): C 174.834 174.834 174.720 0.114 RESID 64 (G): CA 47.700 47.700 43.775 3.925 RESID 64 (G): H 7.681 7.681 8.995 -1.314 RESID 65 (D): N 120.960 120.960 127.207 -6.247 RESID 65 (D): C 177.010 177.010 174.664 2.346 RESID 65 (D): CA 53.800 53.800 54.314 -0.514 RESID 65 (D): CB 40.300 40.300 40.709 -0.409 RESID 65 (D): H 8.386 8.386 9.241 -0.855 RESID 66 (G): N 113.875 113.875 117.169 -3.294 RESID 66 (G): C 172.343 172.343 173.937 -1.594 RESID 66 (G): CA 45.900 45.900 42.763 3.137 RESID 66 (G): H 10.212 10.212 8.388 1.824 RESID 67 (E): N 118.701 118.701 125.082 -6.381 RESID 67 (E): C 174.711 174.711 176.348 -1.637 RESID 67 (E): CA 55.200 55.200 55.861 -0.660 RESID 67 (E): H 7.949 7.949 8.830 -0.881 RESID 68 (C): N 124.753 124.753 126.428 -1.675 RESID 68 (C): C 174.411 174.411 175.773 -1.362 RESID 68 (C): CA 57.000 57.000 62.611 -5.611 RESID 68 (C): CB 28.100 28.100 27.969 0.131 RESID 68 (C): H 9.486 9.486 8.430 1.056 RESID 69 (D): N 132.376 132.376 117.752 14.624 RESID 69 (D): C 175.307 175.307 175.479 -0.172 RESID 69 (D): CA 53.300 53.300 54.712 -1.412 RESID 69 (D): CB 40.600 40.600 40.702 -0.102 RESID 69 (D): H 9.911 9.911 8.328 1.583 RESID 70 (F): N 119.131 119.131 119.361 -0.230 RESID 70 (F): C 176.482 176.482 175.252 1.230 RESID 70 (F): CA 62.900 62.900 57.939 4.961 RESID 70 (F): CB 39.100 39.100 40.538 -1.438 RESID 70 (F): H 9.075 9.075 7.347 1.728 RESID 71 (Q): N 119.323 119.323 118.305 1.018 RESID 71 (Q): C 179.517 179.517 173.954 5.563 RESID 71 (Q): CA 60.100 60.100 56.992 3.108 RESID 71 (Q): CB 28.200 28.200 27.229 0.971 RESID 71 (Q): H 8.047 8.047 8.375 -0.328 RESID 72 (E): N 123.228 123.228 115.760 7.468 RESID 72 (E): C 179.337 179.337 175.008 4.329 RESID 72 (E): CA 58.900 58.900 55.064 3.836 RESID 72 (E): CB 30.300 30.300 33.506 -3.206 RESID 72 (E): H 9.061 9.061 7.297 1.764 RESID 73 (F): N 123.155 123.155 120.069 3.086 RESID 73 (F): C 176.497 176.497 175.480 1.017 RESID 73 (F): CA 60.800 60.800 57.998 2.802 RESID 73 (F): CB 39.700 39.700 40.618 -0.918 RESID 73 (F): H 8.863 8.863 9.422 -0.559 RESID 74 (M): N 119.622 119.622 123.074 -3.452 RESID 74 (M): C 178.476 178.476 174.640 3.836 RESID 74 (M): CA 56.200 56.200 55.698 0.502 RESID 74 (M): CB 30.400 30.400 33.708 -3.308 RESID 74 (M): H 8.217 8.217 9.040 -0.823 RESID 75 (A): N 123.073 123.073 128.339 -5.266 RESID 75 (A): C 180.129 180.129 175.189 4.940 RESID 75 (A): CA 55.200 55.200 50.422 4.778 RESID 75 (A): H 7.490 7.490 9.285 -1.795 RESID 76 (F): N 122.171 122.171 123.516 -1.345 RESID 76 (F): C 176.365 176.365 175.104 1.261 RESID 76 (F): CA 59.800 59.800 57.520 2.280 RESID 76 (F): CB 38.600 38.600 42.412 -3.812 RESID 76 (F): H 7.676 7.676 8.355 -0.679 RESID 77 (V): N 119.765 119.765 124.502 -4.737 RESID 77 (V): C 179.175 179.175 177.902 1.273 RESID 77 (V): CA 66.800 66.800 60.361 6.439 RESID 77 (V): CB 31.200 31.200 32.267 -1.067 RESID 77 (V): H 8.498 8.498 8.626 -0.128 RESID 78 (A): N 123.880 123.880 122.318 1.562 RESID 78 (A): C 178.630 178.630 177.669 0.961 RESID 78 (A): CA 56.100 56.100 55.156 0.944 RESID 78 (A): CB 18.300 18.300 18.652 -0.352 RESID 78 (A): H 8.193 8.193 8.737 -0.544 RESID 79 (M): N 120.537 120.537 114.871 5.666 RESID 79 (M): C 178.430 178.430 176.797 1.633 RESID 79 (M): CA 59.500 59.500 54.890 4.610 RESID 79 (M): CB 32.800 32.800 32.269 0.531 RESID 79 (M): H 7.883 7.883 7.952 -0.069 RESID 80 (V): N 120.374 120.374 119.308 1.066 RESID 80 (V): CA 66.200 66.200 61.595 4.605 RESID 80 (V): H 8.299 8.299 7.605 0.694 RESID 82 (T): C 175.144 175.144 172.456 2.688 RESID 82 (T): CA 65.800 65.800 61.297 4.503 RESID 83 (A): N 123.244 123.244 123.179 0.065 RESID 83 (A): C 178.574 178.574 175.104 3.470 RESID 83 (A): CA 53.900 53.900 50.110 3.790 RESID 83 (A): CB 19.000 19.000 21.959 -2.959 RESID 83 (A): H 7.587 7.587 8.747 -1.160 RESID 84 (C): N 116.910 116.910 116.703 0.207 RESID 84 (C): CA 59.800 59.800 57.447 2.353 RESID 84 (C): CB 27.900 27.900 29.609 -1.709 RESID 84 (C): H 7.788 7.788 8.575 -0.787 RESID 86 (E): CA 58.600 58.600 57.109 1.491 RESID 86 (E): CB 29.400 29.400 30.108 -0.708 RESID 87 (F): N 118.550 118.550 120.196 -1.646 RESID 87 (F): C 175.597 175.597 174.749 0.848 RESID 87 (F): CA 59.100 59.100 57.205 1.895 RESID 87 (F): CB 39.400 39.400 40.139 -0.739 RESID 87 (F): H 7.838 7.838 7.541 0.297 RESID 88 (F): N 118.438 118.438 126.298 -7.860 RESID 88 (F): C 175.241 175.241 176.030 -0.789 RESID 88 (F): CA 58.200 58.200 57.616 0.584 RESID 88 (F): CB 39.700 39.700 37.473 2.227 RESID 88 (F): H 7.718 7.718 8.503 -0.785 RESID 89 (E): N 121.366 121.366 126.117 -4.751 RESID 89 (E): C 175.437 175.437 176.925 -1.488 RESID 89 (E): CA 56.600 56.600 54.289 2.311 RESID 89 (E): CB 30.300 30.300 31.083 -0.783 RESID 89 (E): H 7.959 7.959 7.885 0.074 RESID 90 (H): N 120.349 120.349 115.815 4.534 RESID 90 (H): C 173.652 173.652 175.419 -1.767 RESID 90 (H): CA 55.800 55.800 58.020 -2.220 RESID 90 (H): CB 30.100 30.100 28.962 1.138 RESID 90 (H): H 8.116 8.116 8.599 -0.483 RESID 91 (E): N 127.965 127.965 117.817 10.148 RESID 91 (E): H 8.235 8.235 7.430 0.805 N HA C CA CB H RESID 21 (E): -5.659 ----- -0.741 1.247 1.837 0.309 RESID 22 (G): 11.029 ----- 5.791 ----- ----- 0.898 RESID 23 (D): -12.600 ----- 3.546 1.692 ----- -1.199 RESID 24 (K): 4.200 ----- 1.458 3.004 -1.715 0.440 RESID 25 (H): -8.520 ----- -1.570 1.157 -1.582 0.807 RESID 26 (K): -9.998 ----- -0.719 -1.356 6.902 -0.841 RESID 27 (L): 6.079 ----- -1.077 -1.108 1.789 2.563 RESID 28 (K): -0.812 ----- 1.197 -1.462 ----- 1.256 RESID 29 (K): 3.106 ----- 2.767 6.864 ----- 1.526 RESID 30 (S): -1.477 ----- 3.767 4.548 -4.749 1.173 RESID 31 (E): 3.551 ----- 2.647 4.543 -2.242 -3.079 RESID 32 (L): -2.879 ----- 1.194 2.521 0.295 -0.106 RESID 33 (K): -10.089 ----- 1.469 5.488 -1.259 -0.824 RESID 34 (E): -12.001 ----- 2.173 3.374 -1.236 -0.986 RESID 35 (L): -4.023 ----- 2.286 7.892 -1.046 -0.796 RESID 36 (I): ----- ----- 2.453 3.155 0.524 ----- RESID 37 (N): 5.648 ----- 0.503 1.700 -0.547 -0.034 RESID 38 (N): -4.218 ----- 2.069 2.427 ----- 0.174 RESID 39 (E): -7.428 ----- 3.309 -1.368 0.262 0.285 RESID 40 (L): -3.552 ----- 1.647 0.790 -1.333 -0.952 RESID 41 (S): -5.548 ----- 3.053 3.884 -2.425 -1.402 RESID 42 (H): 6.645 ----- 2.800 3.414 ----- 2.144 RESID 43 (F): -2.817 ----- 2.135 3.012 ----- -0.523 RESID 44 (L): -3.263 ----- -0.568 -1.821 2.071 -0.117 RESID 45 (E): 2.144 ----- -2.214 -0.375 2.003 -0.083 RESID 46 (E): -3.226 ----- 0.864 -0.881 1.487 -0.537 RESID 47 (I): 9.303 ----- 0.141 0.131 0.869 2.152 RESID 48 (K): 2.750 ----- -0.017 2.650 0.484 1.659 RESID 49 (E): ----- ----- 2.565 -1.762 2.143 ----- RESID 50 (Q): 6.952 ----- 0.309 -0.029 -0.058 0.226 RESID 51 (E): 4.300 ----- 2.948 3.867 -0.647 1.843 RESID 52 (V): -3.397 ----- 2.737 3.903 0.306 0.056 RESID 53 (V): -3.374 ----- 2.087 5.727 -3.439 -1.677 RESID 54 (D): 0.916 ----- 3.509 5.918 -3.627 -0.536 RESID 55 (K): -7.226 ----- 2.940 3.455 0.580 -1.370 RESID 56 (V): -0.558 ----- 2.868 5.638 -1.180 0.439 RESID 57 (M): -7.973 ----- 1.531 2.855 -0.107 -0.486 RESID 58 (E): -7.136 ----- 2.127 2.262 -1.266 -0.702 RESID 59 (T): 0.329 ----- 2.206 5.539 -1.670 0.233 RESID 60 (L): -3.526 ----- 0.304 -1.063 2.169 -1.025 RESID 61 (D): -7.593 ----- 1.431 0.646 ----- -0.658 RESID 62 (N): 6.021 ----- 1.409 2.364 1.100 1.087 RESID 63 (D): -6.111 ----- 2.728 2.417 -4.593 -1.333 RESID 64 (G): -1.912 ----- 0.114 3.925 ----- -1.314 RESID 65 (D): -6.247 ----- 2.346 -0.514 -0.409 -0.855 RESID 66 (G): -3.294 ----- -1.594 3.137 ----- 1.824 RESID 67 (E): -6.381 ----- -1.637 -0.660 ----- -0.881 RESID 68 (C): -1.675 ----- -1.362 -5.611 0.131 1.056 RESID 69 (D): 14.624 ----- -0.172 -1.412 -0.102 1.583 RESID 70 (F): -0.230 ----- 1.230 4.961 -1.438 1.728 RESID 71 (Q): 1.018 ----- 5.563 3.108 0.971 -0.328 RESID 72 (E): 7.468 ----- 4.329 3.836 -3.206 1.764 RESID 73 (F): 3.086 ----- 1.017 2.802 -0.918 -0.559 RESID 74 (M): -3.452 ----- 3.836 0.502 -3.308 -0.823 RESID 75 (A): -5.266 ----- 4.940 4.778 ----- -1.795 RESID 76 (F): -1.345 ----- 1.261 2.280 -3.812 -0.679 RESID 77 (V): -4.737 ----- 1.273 6.439 -1.067 -0.128 RESID 78 (A): 1.562 ----- 0.961 0.944 -0.352 -0.544 RESID 79 (M): 5.666 ----- 1.633 4.610 0.531 -0.069 RESID 80 (V): 1.066 ----- ----- 4.605 ----- 0.694 RESID 82 (T): ----- ----- 2.688 4.503 ----- ----- RESID 83 (A): 0.065 ----- 3.470 3.790 -2.959 -1.160 RESID 84 (C): 0.207 ----- ----- 2.353 -1.709 -0.787 RESID 86 (E): ----- ----- ----- 1.491 -0.708 ----- RESID 87 (F): -1.646 ----- 0.848 1.895 -0.739 0.297 RESID 88 (F): -7.860 ----- -0.789 0.584 2.227 -0.785 RESID 89 (E): -4.751 ----- -1.488 2.311 -0.783 0.074 RESID 90 (H): 4.534 ----- -1.767 -2.220 1.138 -0.483 RESID 91 (E): 10.148 ----- ----- ----- ----- 0.805 DATA CS_STAT_INFO N RMS: 5.876 ppm Count: 65 Average Difference: 1.098 +/- 5.817 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.365 ppm Count: 66 Average Difference: -1.527 +/- 1.820 ppm DATA CS_STAT_INFO CA RMS: 3.416 ppm Count: 68 Average Difference: -2.259 +/- 2.581 ppm DATA CS_STAT_INFO CB RMS: 2.069 ppm Count: 55 Average Difference: 0.476 +/- 2.032 ppm DATA CS_STAT_INFO HN RMS: 1.125 ppm Count: 65 Average Difference: 0.021 +/- 1.134 ppm