For BMRB entry 18657: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.883 -0.180 RESID 1 (N): C 174.258 174.258 174.234 0.024 RESID 1 (N): CA 53.192 53.192 53.007 0.185 RESID 1 (N): CB 38.954 38.954 39.421 -0.467 RESID 2 (Q): N 120.041 120.041 123.236 -3.195 RESID 2 (Q): HA 4.323 4.323 4.277 0.046 RESID 2 (Q): C 176.004 176.004 175.503 0.501 RESID 2 (Q): CA 55.835 55.835 55.556 0.279 RESID 2 (Q): CB 29.640 29.640 29.130 0.510 RESID 2 (Q): H 8.597 8.597 8.626 -0.029 RESID 3 (E): N 124.166 124.166 126.902 -2.736 RESID 3 (E): HA 4.294 4.294 4.532 -0.238 RESID 3 (E): C 177.305 177.305 175.346 1.959 RESID 3 (E): CA 56.597 56.597 55.605 0.992 RESID 3 (E): CB 32.196 32.196 31.193 1.003 RESID 3 (E): H 9.025 9.025 8.779 0.246 RESID 4 (S): N 118.222 118.222 120.153 -1.931 RESID 4 (S): HA 5.412 5.412 5.129 0.283 RESID 4 (S): C 171.713 171.713 174.052 -2.339 RESID 4 (S): CA 57.271 57.271 57.820 -0.549 RESID 4 (S): CB 66.319 66.319 65.317 1.002 RESID 4 (S): H 8.925 8.925 8.185 0.740 RESID 5 (V): N 122.304 122.304 123.404 -1.100 RESID 5 (V): HA 4.156 4.156 4.456 -0.300 RESID 5 (V): C 174.325 174.325 175.580 -1.255 RESID 5 (V): CA 63.408 63.408 63.751 -0.343 RESID 5 (V): CB 31.916 31.916 32.160 -0.244 RESID 5 (V): H 8.506 8.506 8.763 -0.257 RESID 6 (V): N 126.068 126.068 126.626 -0.558 RESID 6 (V): HA 4.512 4.512 4.286 0.226 RESID 6 (V): C 174.958 174.958 174.875 0.083 RESID 6 (V): CA 59.365 59.365 60.210 -0.845 RESID 6 (V): CB 36.189 36.189 34.460 1.729 RESID 6 (V): H 8.637 8.637 8.398 0.239 RESID 7 (A): N 126.887 126.887 129.782 -2.895 RESID 7 (A): HA 4.441 4.441 4.296 0.145 RESID 7 (A): C 178.642 178.642 177.962 0.680 RESID 7 (A): CA 53.079 53.079 52.497 0.582 RESID 7 (A): CB 19.055 19.055 18.712 0.343 RESID 7 (A): H 8.318 8.318 8.007 0.311 RESID 8 (A): N 129.962 129.962 127.725 2.237 RESID 8 (A): HA 4.162 4.162 4.117 0.045 RESID 8 (A): C 174.975 174.975 177.045 -2.070 RESID 8 (A): CA 52.229 52.229 53.909 -1.680 RESID 8 (A): CB 19.350 19.350 19.268 0.082 RESID 8 (A): H 9.248 9.248 8.247 1.001 RESID 9 (Q): N 111.285 111.285 112.634 -1.349 RESID 9 (Q): HA 4.510 4.510 4.400 0.110 RESID 9 (Q): C 172.373 172.373 174.350 -1.977 RESID 9 (Q): CA 52.613 52.613 53.721 -1.108 RESID 9 (Q): CB 32.673 32.673 30.620 2.053 RESID 9 (Q): H 7.709 7.709 7.514 0.195 RESID 10 (L): N 120.553 120.553 122.034 -1.481 RESID 10 (L): HA 4.541 4.541 4.195 0.346 RESID 10 (L): C 177.120 177.120 175.629 1.491 RESID 10 (L): CA 56.329 56.329 56.417 -0.088 RESID 10 (L): CB 41.176 41.176 42.338 -1.162 RESID 10 (L): H 8.501 8.501 8.526 -0.025 RESID 11 (I): N 132.775 132.775 126.790 5.985 RESID 11 (I): HA 4.604 4.604 4.569 0.035 RESID 11 (I): CA 59.247 59.247 57.881 1.366 RESID 11 (I): CB 39.630 39.630 41.348 -1.718 RESID 11 (I): H 9.329 9.329 8.543 0.786 RESID 12 (P): HA 4.392 4.392 4.468 -0.076 RESID 12 (P): C 176.644 176.644 176.269 0.375 RESID 12 (P): CA 61.904 61.904 61.675 0.229 RESID 12 (P): CB 32.576 32.576 32.217 0.359 RESID 13 (I): N 121.774 121.774 119.968 1.806 RESID 13 (I): HA 3.380 3.380 3.778 -0.398 RESID 13 (I): C 173.621 173.621 176.265 -2.644 RESID 13 (I): CA 63.705 63.705 62.629 1.076 RESID 13 (I): CB 38.836 38.836 38.572 0.264 RESID 13 (I): H 7.938 7.938 8.137 -0.199 RESID 14 (N): N 117.013 117.013 122.583 -5.570 RESID 14 (N): HA 4.565 4.565 4.468 0.097 RESID 14 (N): C 173.943 173.943 173.938 0.005 RESID 14 (N): CA 55.344 55.344 54.868 0.476 RESID 14 (N): CB 37.014 37.014 36.009 1.005 RESID 14 (N): H 7.240 7.240 9.036 -1.796 RESID 15 (T): N 116.580 116.580 115.992 0.588 RESID 15 (T): HA 3.966 3.966 4.397 -0.431 RESID 15 (T): C 172.956 172.956 173.801 -0.845 RESID 15 (T): CA 64.332 64.332 61.733 2.599 RESID 15 (T): CB 69.532 69.532 69.970 -0.438 RESID 15 (T): H 7.313 7.313 7.529 -0.216 RESID 16 (A): N 128.035 128.035 131.228 -3.193 RESID 16 (A): HA 4.246 4.246 4.127 0.119 RESID 16 (A): C 176.643 176.643 177.083 -0.440 RESID 16 (A): CA 50.750 50.750 52.285 -1.534 RESID 16 (A): CB 18.653 18.653 18.503 0.150 RESID 16 (A): H 8.545 8.545 8.778 -0.233 RESID 17 (L): N 125.094 125.094 126.505 -1.411 RESID 17 (L): HA 4.505 4.505 4.294 0.211 RESID 17 (L): C 178.848 178.848 177.043 1.805 RESID 17 (L): CA 56.127 56.127 55.600 0.527 RESID 17 (L): CB 42.573 42.573 42.694 -0.121 RESID 17 (L): H 9.114 9.114 8.325 0.789 RESID 18 (T): N 113.568 113.568 112.987 0.581 RESID 18 (T): HA 4.623 4.623 4.436 0.187 RESID 18 (T): C 175.028 175.028 174.592 0.436 RESID 18 (T): CA 58.935 58.935 60.575 -1.641 RESID 18 (T): CB 71.185 71.185 71.266 -0.081 RESID 18 (T): H 7.980 7.980 7.957 0.024 RESID 19 (L): N 121.118 121.118 121.588 -0.470 RESID 19 (L): HA 3.817 3.817 4.303 -0.486 RESID 19 (L): C 179.309 179.309 176.482 2.827 RESID 19 (L): CA 58.710 58.710 56.290 2.420 RESID 19 (L): CB 42.213 42.213 41.989 0.224 RESID 19 (L): H 8.882 8.882 8.544 0.338 RESID 20 (V): N 110.454 110.454 109.495 0.959 RESID 20 (V): HA 4.021 4.021 4.117 -0.096 RESID 20 (V): C 176.778 176.778 176.010 0.768 RESID 20 (V): CA 63.377 63.377 62.775 0.602 RESID 20 (V): CB 31.558 31.558 31.910 -0.352 RESID 20 (V): H 7.528 7.528 7.589 -0.061 RESID 21 (M): N 116.848 116.848 118.150 -1.302 RESID 21 (M): HA 3.940 3.940 4.601 -0.661 RESID 21 (M): C 175.514 175.514 175.063 0.451 RESID 21 (M): CA 57.965 57.965 55.605 2.360 RESID 21 (M): CB 32.889 32.889 34.886 -1.997 RESID 21 (M): H 7.518 7.518 8.069 -0.551 RESID 22 (M): N 116.986 116.986 117.334 -0.348 RESID 22 (M): HA 4.893 4.893 4.829 0.064 RESID 22 (M): C 173.981 173.981 174.826 -0.845 RESID 22 (M): CA 55.373 55.373 54.707 0.666 RESID 22 (M): CB 37.383 37.383 36.976 0.407 RESID 22 (M): H 7.709 7.709 7.376 0.333 RESID 23 (T): N 118.163 118.163 113.143 5.020 RESID 23 (T): HA 4.788 4.788 4.675 0.113 RESID 23 (T): C 172.307 172.307 172.264 0.043 RESID 23 (T): CA 58.678 58.678 61.038 -2.360 RESID 23 (T): CB 69.836 69.836 70.899 -1.063 RESID 23 (T): H 9.041 9.041 8.241 0.800 RESID 24 (T): N 111.374 111.374 113.110 -1.736 RESID 24 (T): HA 5.691 5.691 5.274 0.417 RESID 24 (T): C 174.035 174.035 173.653 0.382 RESID 24 (T): CA 58.843 58.843 60.374 -1.532 RESID 24 (T): CB 71.456 71.456 71.667 -0.211 RESID 24 (T): H 8.139 8.139 8.315 -0.176 RESID 25 (R): N 119.402 119.402 123.932 -4.530 RESID 25 (R): HA 4.575 4.575 4.481 0.094 RESID 25 (R): C 174.979 174.979 173.589 1.390 RESID 25 (R): CA 55.085 55.085 55.358 -0.274 RESID 25 (R): CB 35.806 35.806 34.113 1.693 RESID 25 (R): H 8.626 8.626 8.368 0.258 RESID 26 (V): N 124.668 124.668 124.803 -0.135 RESID 26 (V): HA 4.132 4.132 4.025 0.107 RESID 26 (V): C 174.893 174.893 176.303 -1.410 RESID 26 (V): CA 64.085 64.085 62.991 1.094 RESID 26 (V): CB 30.450 30.450 30.223 0.227 RESID 26 (V): H 9.050 9.050 8.466 0.584 RESID 27 (V): N 123.136 123.136 122.376 0.760 RESID 27 (V): HA 4.649 4.649 4.575 0.074 RESID 27 (V): C 174.747 174.747 173.908 0.839 RESID 27 (V): CA 59.232 59.232 59.755 -0.523 RESID 27 (V): CB 36.205 36.205 35.522 0.683 RESID 27 (V): H 8.266 8.266 7.815 0.451 RESID 28 (S): N 116.564 116.564 116.276 0.288 RESID 28 (S): HA 4.535 4.535 4.921 -0.386 RESID 28 (S): CA 54.880 54.880 55.128 -0.248 RESID 28 (S): CB 64.922 64.922 64.361 0.561 RESID 28 (S): H 8.302 8.302 8.305 -0.003 RESID 29 (P): HA 4.774 4.774 4.684 0.090 RESID 29 (P): C 176.324 176.324 175.944 0.380 RESID 29 (P): CA 62.543 62.543 62.701 -0.158 RESID 29 (P): CB 34.561 34.561 32.257 2.304 RESID 30 (T): N 113.418 113.418 112.273 1.145 RESID 30 (T): HA 3.830 3.830 4.341 -0.511 RESID 30 (T): C 174.556 174.556 174.423 0.133 RESID 30 (T): CA 62.846 62.846 61.927 0.919 RESID 30 (T): CB 69.384 69.384 69.770 -0.386 RESID 30 (T): H 8.492 8.492 8.236 0.256 RESID 31 (G): N 109.224 109.224 109.245 -0.021 RESID 31 (G): C 174.722 174.722 173.369 1.353 RESID 31 (G): CA 44.844 44.844 43.560 1.284 RESID 31 (G): H 8.054 8.054 7.970 0.084 RESID 32 (I): N 128.549 128.549 122.534 6.015 RESID 32 (I): HA 3.959 3.959 3.983 -0.024 RESID 32 (I): CA 61.251 61.251 62.128 -0.877 RESID 32 (I): CB 39.665 39.665 37.547 2.118 RESID 32 (I): H 8.820 8.820 8.084 0.736 RESID 33 (P): HA 4.777 4.777 4.593 0.184 RESID 33 (P): C 177.878 177.878 177.316 0.562 RESID 33 (P): CA 63.110 63.110 62.418 0.692 RESID 33 (P): CB 32.793 32.793 32.180 0.613 RESID 34 (A): N 123.151 123.151 125.931 -2.780 RESID 34 (A): HA 3.722 3.722 4.042 -0.320 RESID 34 (A): C 179.547 179.547 179.489 0.058 RESID 34 (A): CA 54.835 54.835 54.867 -0.032 RESID 34 (A): CB 19.974 19.974 18.553 1.421 RESID 34 (A): H 7.973 7.973 8.733 -0.760 RESID 35 (E): N 116.421 116.421 117.313 -0.892 RESID 35 (E): HA 4.022 4.022 4.128 -0.106 RESID 35 (E): C 176.479 176.479 176.414 0.065 RESID 35 (E): CA 58.966 58.966 58.171 0.795 RESID 35 (E): CB 28.642 28.642 29.094 -0.452 RESID 35 (E): H 9.247 9.247 8.601 0.646 RESID 36 (D): N 118.097 118.097 118.837 -0.740 RESID 36 (D): HA 4.955 4.955 4.883 0.072 RESID 36 (D): C 176.823 176.823 176.712 0.111 RESID 36 (D): CA 54.568 54.568 53.877 0.692 RESID 36 (D): CB 40.971 40.971 40.529 0.442 RESID 36 (D): H 8.146 8.146 8.306 -0.160 RESID 37 (I): N 121.429 121.429 122.721 -1.292 RESID 37 (I): HA 3.636 3.636 3.961 -0.325 RESID 37 (I): CA 68.859 68.859 67.548 1.311 RESID 37 (I): CB 35.859 35.859 36.385 -0.526 RESID 37 (I): H 7.520 7.520 7.916 -0.396 RESID 38 (P): HA 4.183 4.183 4.407 -0.224 RESID 38 (P): C 179.052 179.052 176.950 2.102 RESID 38 (P): CA 65.906 65.906 64.567 1.339 RESID 38 (P): CB 31.030 31.030 31.018 0.012 RESID 39 (R): N 115.064 115.064 116.881 -1.817 RESID 39 (R): HA 4.237 4.237 4.385 -0.148 RESID 39 (R): C 176.002 176.002 177.858 -1.856 RESID 39 (R): CA 57.362 57.362 57.979 -0.617 RESID 39 (R): CB 30.510 30.510 31.316 -0.806 RESID 39 (R): H 7.367 7.367 7.955 -0.588 RESID 40 (L): N 118.158 118.158 118.624 -0.466 RESID 40 (L): HA 4.080 4.080 4.361 -0.281 RESID 40 (L): C 177.804 177.804 177.104 0.700 RESID 40 (L): CA 55.770 55.770 55.423 0.347 RESID 40 (L): CB 42.782 42.782 41.746 1.036 RESID 40 (L): H 7.782 7.782 8.317 -0.535 RESID 41 (I): N 115.608 115.608 118.246 -2.638 RESID 41 (I): HA 3.345 3.345 3.766 -0.421 RESID 41 (I): C 178.078 178.078 176.301 1.777 RESID 41 (I): CA 62.606 62.606 63.222 -0.616 RESID 41 (I): CB 36.606 36.606 36.470 0.136 RESID 41 (I): H 6.799 6.799 7.539 -0.740 RESID 42 (S): N 121.395 121.395 118.596 2.799 RESID 42 (S): HA 3.991 3.991 4.157 -0.166 RESID 42 (S): C 173.816 173.816 173.680 0.136 RESID 42 (S): CA 62.348 62.348 60.646 1.702 RESID 42 (S): CB 62.947 62.947 63.420 -0.473 RESID 42 (S): H 9.328 9.328 8.915 0.413 RESID 43 (M): N 123.672 123.672 121.382 2.290 RESID 43 (M): HA 4.449 4.449 4.677 -0.228 RESID 43 (M): C 175.128 175.128 176.087 -0.959 RESID 43 (M): CA 57.119 57.119 55.123 1.996 RESID 43 (M): CB 32.831 32.831 33.333 -0.502 RESID 43 (M): H 8.806 8.806 8.015 0.791 RESID 44 (Q): N 118.463 118.463 122.899 -4.436 RESID 44 (Q): HA 5.256 5.256 4.719 0.537 RESID 44 (Q): C 177.035 177.035 175.784 1.251 RESID 44 (Q): CA 54.304 54.304 55.102 -0.798 RESID 44 (Q): CB 32.083 32.083 29.994 2.088 RESID 44 (Q): H 8.947 8.947 8.707 0.240 RESID 45 (V): N 111.238 111.238 114.468 -3.230 RESID 45 (V): HA 5.297 5.297 4.595 0.702 RESID 45 (V): C 177.962 177.962 175.541 2.421 RESID 45 (V): CA 59.950 59.950 59.311 0.639 RESID 45 (V): CB 33.437 33.437 33.863 -0.426 RESID 45 (V): H 7.564 7.564 8.074 -0.510 RESID 46 (N): N 118.782 118.782 119.831 -1.049 RESID 46 (N): HA 4.716 4.716 4.813 -0.097 RESID 46 (N): C 174.812 174.812 174.788 0.024 RESID 46 (N): CA 51.680 51.680 51.999 -0.320 RESID 46 (N): CB 39.469 39.469 39.201 0.268 RESID 46 (N): H 8.556 8.556 8.415 0.141 RESID 47 (Q): N 112.810 112.810 117.016 -4.206 RESID 47 (Q): HA 4.549 4.549 4.281 0.268 RESID 47 (Q): C 172.365 172.365 173.896 -1.531 RESID 47 (Q): CA 53.013 53.013 55.027 -2.014 RESID 47 (Q): CB 32.841 32.841 32.205 0.636 RESID 47 (Q): H 7.663 7.663 7.622 0.041 RESID 48 (V): N 118.841 118.841 124.131 -5.290 RESID 48 (V): HA 4.184 4.184 3.972 0.212 RESID 48 (V): C 176.865 176.865 175.660 1.205 RESID 48 (V): CA 62.932 62.932 63.721 -0.789 RESID 48 (V): CB 31.788 31.788 31.575 0.213 RESID 48 (V): H 8.407 8.407 8.496 -0.089 RESID 49 (V): N 130.600 130.600 128.709 1.891 RESID 49 (V): HA 4.547 4.547 4.515 0.032 RESID 49 (V): CA 59.419 59.419 59.293 0.126 RESID 49 (V): CB 33.236 33.236 33.273 -0.037 RESID 49 (V): H 9.165 9.165 9.058 0.107 RESID 50 (P): HA 4.227 4.227 4.485 -0.258 RESID 50 (P): C 176.512 176.512 176.201 0.311 RESID 50 (P): CA 62.220 62.220 61.659 0.561 RESID 50 (P): CB 32.282 32.282 32.530 -0.248 RESID 51 (M): N 123.146 123.146 119.861 3.285 RESID 51 (M): HA 3.322 3.322 3.940 -0.618 RESID 51 (M): C 176.953 176.953 177.809 -0.856 RESID 51 (M): CA 58.534 58.534 57.792 0.742 RESID 51 (M): CB 32.593 32.593 32.926 -0.333 RESID 51 (M): H 8.598 8.598 8.347 0.251 RESID 52 (G): N 114.707 114.707 114.592 0.115 RESID 52 (G): C 173.693 173.693 174.362 -0.669 RESID 52 (G): CA 45.046 45.046 45.800 -0.754 RESID 52 (G): H 8.852 8.852 9.157 -0.305 RESID 53 (T): N 119.372 119.372 120.533 -1.161 RESID 53 (T): HA 4.143 4.143 4.365 -0.222 RESID 53 (T): C 173.482 173.482 174.669 -1.187 RESID 53 (T): CA 63.363 63.363 62.947 0.416 RESID 53 (T): CB 69.448 69.448 68.600 0.847 RESID 53 (T): H 7.706 7.706 7.813 -0.107 RESID 54 (T): N 125.168 125.168 122.941 2.227 RESID 54 (T): HA 4.137 4.137 4.153 -0.016 RESID 54 (T): C 173.018 173.018 174.155 -1.137 RESID 54 (T): CA 63.314 63.314 64.170 -0.856 RESID 54 (T): CB 68.846 68.846 69.353 -0.506 RESID 54 (T): H 8.914 8.914 8.551 0.363 RESID 55 (L): N 131.166 131.166 127.132 4.034 RESID 55 (L): HA 4.298 4.298 4.431 -0.133 RESID 55 (L): C 174.234 174.234 175.776 -1.542 RESID 55 (L): CA 55.132 55.132 54.487 0.645 RESID 55 (L): CB 42.317 42.317 43.141 -0.824 RESID 55 (L): H 9.006 9.006 8.779 0.227 RESID 56 (M): N 126.627 126.627 122.237 4.390 RESID 56 (M): HA 5.043 5.043 4.858 0.185 RESID 56 (M): CA 51.058 51.058 52.445 -1.387 RESID 56 (M): CB 31.593 31.593 33.099 -1.506 RESID 56 (M): H 8.028 8.028 8.610 -0.582 RESID 57 (P): HA 3.695 3.695 3.531 0.164 RESID 57 (P): C 176.780 176.780 176.293 0.487 RESID 57 (P): CA 66.142 66.142 64.360 1.782 RESID 57 (P): CB 32.795 32.795 31.588 1.207 RESID 58 (D): N 110.360 110.360 116.373 -6.013 RESID 58 (D): HA 4.436 4.436 4.727 -0.291 RESID 58 (D): C 176.945 176.945 175.643 1.302 RESID 58 (D): CA 54.660 54.660 54.597 0.063 RESID 58 (D): CB 39.716 39.716 40.513 -0.797 RESID 58 (D): H 8.036 8.036 8.530 -0.494 RESID 59 (M): N 116.951 116.951 117.145 -0.194 RESID 59 (M): HA 4.642 4.642 4.849 -0.207 RESID 59 (M): C 174.817 174.817 174.587 0.230 RESID 59 (M): CA 56.757 56.757 55.479 1.278 RESID 59 (M): CB 33.587 33.587 34.987 -1.400 RESID 59 (M): H 8.066 8.066 7.388 0.678 RESID 60 (V): N 117.470 117.470 120.535 -3.065 RESID 60 (V): HA 4.351 4.351 4.399 -0.048 RESID 60 (V): C 176.067 176.067 175.033 1.034 RESID 60 (V): CA 61.229 61.229 60.766 0.463 RESID 60 (V): CB 33.146 33.146 34.346 -1.200 RESID 60 (V): H 7.109 7.109 7.263 -0.154 RESID 61 (K): N 128.839 128.839 128.251 0.588 RESID 61 (K): HA 4.122 4.122 4.361 -0.239 RESID 61 (K): C 177.652 177.652 176.985 0.667 RESID 61 (K): CA 58.146 58.146 56.706 1.440 RESID 61 (K): CB 32.336 32.336 33.097 -0.761 RESID 61 (K): H 9.069 9.069 8.452 0.617 RESID 62 (G): N 113.363 113.363 111.817 1.546 RESID 62 (G): C 174.621 174.621 174.383 0.238 RESID 62 (G): CA 45.506 45.506 45.337 0.169 RESID 62 (G): H 9.094 9.094 8.669 0.425 RESID 63 (Y): N 120.959 120.959 119.818 1.141 RESID 63 (Y): HA 3.971 3.971 4.585 -0.614 RESID 63 (Y): C 174.228 174.228 174.590 -0.362 RESID 63 (Y): CA 60.374 60.374 57.879 2.495 RESID 63 (Y): CB 39.040 39.040 40.089 -1.049 RESID 63 (Y): H 7.564 7.564 7.449 0.115 RESID 64 (A): N 129.533 129.533 122.895 6.638 RESID 64 (A): HA 4.425 4.425 4.408 0.017 RESID 64 (A): CA 49.480 49.480 50.928 -1.448 RESID 64 (A): CB 19.620 19.620 18.678 0.942 RESID 64 (A): H 7.546 7.546 6.732 0.814 RESID 65 (P): HA 4.250 4.250 4.483 -0.233 RESID 65 (P): C 175.380 175.380 176.654 -1.274 RESID 65 (P): CA 62.712 62.712 62.411 0.301 RESID 65 (P): CB 32.210 32.210 32.358 -0.148 N HA C CA CB H RESID 2 (Q): -3.195 0.046 0.501 0.279 0.510 -0.029 RESID 3 (E): -2.736 -0.238 1.959 0.992 1.003 0.246 RESID 4 (S): -1.931 0.283 -2.339 -0.549 1.002 0.740 RESID 5 (V): -1.100 -0.300 -1.255 -0.343 -0.244 -0.257 RESID 6 (V): -0.558 0.226 0.083 -0.845 1.729 0.239 RESID 7 (A): -2.895 0.145 0.680 0.582 0.343 0.311 RESID 8 (A): 2.237 0.045 -2.070 -1.680 0.082 1.001 RESID 9 (Q): -1.349 0.110 -1.977 -1.108 2.053 0.195 RESID 10 (L): -1.481 0.346 1.491 -0.088 -1.162 -0.025 RESID 11 (I): 5.985 0.035 ----- 1.366 -1.718 0.786 RESID 12 (P): ----- -0.076 0.375 0.229 0.359 ----- RESID 13 (I): 1.806 -0.398 -2.644 1.076 0.264 -0.199 RESID 14 (N): -5.570 0.097 0.005 0.476 1.005 -1.796 RESID 15 (T): 0.588 -0.431 -0.845 2.599 -0.438 -0.216 RESID 16 (A): -3.193 0.119 -0.440 -1.534 0.150 -0.233 RESID 17 (L): -1.411 0.211 1.805 0.527 -0.121 0.789 RESID 18 (T): 0.581 0.187 0.436 -1.641 -0.081 0.024 RESID 19 (L): -0.470 -0.486 2.827 2.420 0.224 0.338 RESID 20 (V): 0.959 -0.096 0.768 0.602 -0.352 -0.061 RESID 21 (M): -1.302 -0.661 0.451 2.360 -1.997 -0.551 RESID 22 (M): -0.348 0.064 -0.845 0.666 0.407 0.333 RESID 23 (T): 5.020 0.113 0.043 -2.360 -1.063 0.800 RESID 24 (T): -1.736 0.417 0.382 -1.532 -0.211 -0.176 RESID 25 (R): -4.530 0.094 1.390 -0.274 1.693 0.258 RESID 26 (V): -0.135 0.107 -1.410 1.094 0.227 0.584 RESID 27 (V): 0.760 0.074 0.839 -0.523 0.683 0.451 RESID 28 (S): 0.288 -0.386 ----- -0.248 0.561 -0.003 RESID 29 (P): ----- 0.090 0.380 -0.158 2.304 ----- RESID 30 (T): 1.145 -0.511 0.133 0.919 -0.386 0.256 RESID 31 (G): -0.021 ----- 1.353 1.284 ----- 0.084 RESID 32 (I): 6.015 -0.024 ----- -0.877 2.118 0.736 RESID 33 (P): ----- 0.184 0.562 0.692 0.613 ----- RESID 34 (A): -2.780 -0.320 0.058 -0.032 1.421 -0.760 RESID 35 (E): -0.892 -0.106 0.065 0.795 -0.452 0.646 RESID 36 (D): -0.740 0.072 0.111 0.692 0.442 -0.160 RESID 37 (I): -1.292 -0.325 ----- 1.311 -0.526 -0.396 RESID 38 (P): ----- -0.224 2.102 1.339 0.012 ----- RESID 39 (R): -1.817 -0.148 -1.856 -0.617 -0.806 -0.588 RESID 40 (L): -0.466 -0.281 0.700 0.347 1.036 -0.535 RESID 41 (I): -2.638 -0.421 1.777 -0.616 0.136 -0.740 RESID 42 (S): 2.799 -0.166 0.136 1.702 -0.473 0.413 RESID 43 (M): 2.290 -0.228 -0.959 1.996 -0.502 0.791 RESID 44 (Q): -4.436 0.537 1.251 -0.798 2.088 0.240 RESID 45 (V): -3.230 0.702 2.421 0.639 -0.426 -0.510 RESID 46 (N): -1.049 -0.097 0.024 -0.320 0.268 0.141 RESID 47 (Q): -4.206 0.268 -1.531 -2.014 0.636 0.041 RESID 48 (V): -5.290 0.212 1.205 -0.789 0.213 -0.089 RESID 49 (V): 1.891 0.032 ----- 0.126 -0.037 0.107 RESID 50 (P): ----- -0.258 0.311 0.561 -0.248 ----- RESID 51 (M): 3.285 -0.618 -0.856 0.742 -0.333 0.251 RESID 52 (G): 0.115 ----- -0.669 -0.754 ----- -0.305 RESID 53 (T): -1.161 -0.222 -1.187 0.416 0.847 -0.107 RESID 54 (T): 2.227 -0.016 -1.137 -0.856 -0.506 0.363 RESID 55 (L): 4.034 -0.133 -1.542 0.645 -0.824 0.227 RESID 56 (M): 4.390 0.185 ----- -1.387 -1.506 -0.582 RESID 57 (P): ----- 0.164 0.487 1.782 1.207 ----- RESID 58 (D): -6.013 -0.291 1.302 0.063 -0.797 -0.494 RESID 59 (M): -0.194 -0.207 0.230 1.278 -1.400 0.678 RESID 60 (V): -3.065 -0.048 1.034 0.463 -1.200 -0.154 RESID 61 (K): 0.588 -0.239 0.667 1.440 -0.761 0.617 RESID 62 (G): 1.546 ----- 0.238 0.169 ----- 0.425 RESID 63 (Y): 1.141 -0.614 -0.362 2.495 -1.049 0.115 RESID 64 (A): 6.638 0.017 ----- -1.448 0.942 0.814 RESID 65 (P): ----- -0.233 -1.274 0.301 -0.148 ----- DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 57 Average Difference: 0.297 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 68 Average Difference: 0.050 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 58 Average Difference: -0.093 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 65 Average Difference: -0.219 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 62 Average Difference: -0.102 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 57 Average Difference: -0.089 +/- 0.511 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.971 -0.268 RESID 1 (N): C 174.258 174.258 174.060 0.198 RESID 1 (N): CA 53.192 53.192 53.129 0.063 RESID 1 (N): CB 38.954 38.954 39.571 -0.617 RESID 2 (Q): N 120.041 120.041 123.795 -3.754 RESID 2 (Q): HA 4.323 4.323 4.406 -0.083 RESID 2 (Q): C 176.004 176.004 175.481 0.523 RESID 2 (Q): CA 55.835 55.835 55.270 0.565 RESID 2 (Q): CB 29.640 29.640 29.432 0.208 RESID 2 (Q): H 8.597 8.597 8.571 0.026 RESID 3 (E): N 124.166 124.166 127.468 -3.302 RESID 3 (E): HA 4.294 4.294 4.484 -0.190 RESID 3 (E): C 177.305 177.305 175.453 1.852 RESID 3 (E): CA 56.597 56.597 55.872 0.725 RESID 3 (E): CB 32.196 32.196 30.747 1.449 RESID 3 (E): H 9.025 9.025 8.853 0.172 RESID 4 (S): N 118.222 118.222 120.478 -2.256 RESID 4 (S): HA 5.412 5.412 5.049 0.363 RESID 4 (S): C 171.713 171.713 173.857 -2.144 RESID 4 (S): CA 57.271 57.271 57.977 -0.706 RESID 4 (S): CB 66.319 66.319 65.052 1.267 RESID 4 (S): H 8.925 8.925 8.124 0.801 RESID 5 (V): N 122.304 122.304 123.637 -1.333 RESID 5 (V): HA 4.156 4.156 4.503 -0.347 RESID 5 (V): C 174.325 174.325 175.796 -1.471 RESID 5 (V): CA 63.408 63.408 63.319 0.089 RESID 5 (V): CB 31.916 31.916 31.441 0.475 RESID 5 (V): H 8.506 8.506 8.737 -0.231 RESID 6 (V): N 126.068 126.068 125.675 0.393 RESID 6 (V): HA 4.512 4.512 4.292 0.220 RESID 6 (V): C 174.958 174.958 174.730 0.228 RESID 6 (V): CA 59.365 59.365 60.197 -0.832 RESID 6 (V): CB 36.189 36.189 34.914 1.275 RESID 6 (V): H 8.637 8.637 8.469 0.168 RESID 7 (A): N 126.887 126.887 129.089 -2.202 RESID 7 (A): HA 4.441 4.441 4.282 0.159 RESID 7 (A): C 178.642 178.642 177.850 0.792 RESID 7 (A): CA 53.079 53.079 52.586 0.493 RESID 7 (A): CB 19.055 19.055 18.560 0.495 RESID 7 (A): H 8.318 8.318 8.234 0.084 RESID 8 (A): N 129.962 129.962 127.652 2.310 RESID 8 (A): HA 4.162 4.162 4.117 0.045 RESID 8 (A): C 174.975 174.975 177.054 -2.079 RESID 8 (A): CA 52.229 52.229 53.961 -1.732 RESID 8 (A): CB 19.350 19.350 19.234 0.116 RESID 8 (A): H 9.248 9.248 8.229 1.019 RESID 9 (Q): N 111.285 111.285 112.486 -1.201 RESID 9 (Q): HA 4.510 4.510 4.392 0.118 RESID 9 (Q): C 172.373 172.373 174.278 -1.905 RESID 9 (Q): CA 52.613 52.613 53.832 -1.219 RESID 9 (Q): CB 32.673 32.673 30.592 2.081 RESID 9 (Q): H 7.709 7.709 7.470 0.239 RESID 10 (L): N 120.553 120.553 122.061 -1.508 RESID 10 (L): HA 4.541 4.541 4.257 0.284 RESID 10 (L): C 177.120 177.120 175.577 1.543 RESID 10 (L): CA 56.329 56.329 56.206 0.123 RESID 10 (L): CB 41.176 41.176 42.230 -1.054 RESID 10 (L): H 8.501 8.501 8.496 0.005 RESID 11 (I): N 132.775 132.775 128.166 4.609 RESID 11 (I): HA 4.604 4.604 4.610 -0.006 RESID 11 (I): CA 59.247 59.247 57.735 1.512 RESID 11 (I): CB 39.630 39.630 40.873 -1.242 RESID 11 (I): H 9.329 9.329 8.917 0.412 RESID 12 (P): HA 4.392 4.392 4.448 -0.056 RESID 12 (P): C 176.644 176.644 176.186 0.458 RESID 12 (P): CA 61.904 61.904 61.703 0.201 RESID 12 (P): CB 32.576 32.576 32.223 0.353 RESID 13 (I): N 121.774 121.774 120.476 1.298 RESID 13 (I): HA 3.380 3.380 3.714 -0.334 RESID 13 (I): C 173.621 173.621 176.109 -2.488 RESID 13 (I): CA 63.705 63.705 62.437 1.268 RESID 13 (I): CB 38.836 38.836 38.599 0.237 RESID 13 (I): H 7.938 7.938 8.068 -0.130 RESID 14 (N): N 117.013 117.013 121.662 -4.649 RESID 14 (N): HA 4.565 4.565 4.477 0.088 RESID 14 (N): C 173.943 173.943 174.130 -0.187 RESID 14 (N): CA 55.344 55.344 54.794 0.550 RESID 14 (N): CB 37.014 37.014 36.694 0.320 RESID 14 (N): H 7.240 7.240 8.995 -1.755 RESID 15 (T): N 116.580 116.580 116.259 0.321 RESID 15 (T): HA 3.966 3.966 4.438 -0.472 RESID 15 (T): C 172.956 172.956 173.821 -0.865 RESID 15 (T): CA 64.332 64.332 61.121 3.211 RESID 15 (T): CB 69.532 69.532 69.384 0.148 RESID 15 (T): H 7.313 7.313 7.474 -0.161 RESID 16 (A): N 128.035 128.035 131.050 -3.015 RESID 16 (A): HA 4.246 4.246 4.203 0.043 RESID 16 (A): C 176.643 176.643 177.130 -0.487 RESID 16 (A): CA 50.750 50.750 52.195 -1.445 RESID 16 (A): CB 18.653 18.653 18.488 0.165 RESID 16 (A): H 8.545 8.545 8.707 -0.162 RESID 17 (L): N 125.094 125.094 126.395 -1.301 RESID 17 (L): HA 4.505 4.505 4.260 0.245 RESID 17 (L): C 178.848 178.848 177.135 1.713 RESID 17 (L): CA 56.127 56.127 55.722 0.405 RESID 17 (L): CB 42.573 42.573 42.690 -0.117 RESID 17 (L): H 9.114 9.114 8.309 0.805 RESID 18 (T): N 113.568 113.568 112.808 0.760 RESID 18 (T): HA 4.623 4.623 4.436 0.187 RESID 18 (T): C 175.028 175.028 174.607 0.421 RESID 18 (T): CA 58.935 58.935 60.591 -1.656 RESID 18 (T): CB 71.185 71.185 71.219 -0.035 RESID 18 (T): H 7.980 7.980 7.952 0.028 RESID 19 (L): N 121.118 121.118 121.636 -0.518 RESID 19 (L): HA 3.817 3.817 4.302 -0.485 RESID 19 (L): C 179.309 179.309 176.501 2.808 RESID 19 (L): CA 58.710 58.710 56.316 2.393 RESID 19 (L): CB 42.213 42.213 42.002 0.211 RESID 19 (L): H 8.882 8.882 8.538 0.344 RESID 20 (V): N 110.454 110.454 109.500 0.954 RESID 20 (V): HA 4.021 4.021 4.111 -0.090 RESID 20 (V): C 176.778 176.778 175.983 0.795 RESID 20 (V): CA 63.377 63.377 62.809 0.569 RESID 20 (V): CB 31.558 31.558 31.864 -0.306 RESID 20 (V): H 7.528 7.528 7.603 -0.075 RESID 21 (M): N 116.848 116.848 118.113 -1.265 RESID 21 (M): HA 3.940 3.940 4.596 -0.656 RESID 21 (M): C 175.514 175.514 175.084 0.430 RESID 21 (M): CA 57.965 57.965 55.592 2.373 RESID 21 (M): CB 32.889 32.889 34.899 -2.010 RESID 21 (M): H 7.518 7.518 8.069 -0.551 RESID 22 (M): N 116.986 116.986 117.596 -0.610 RESID 22 (M): HA 4.893 4.893 4.891 0.002 RESID 22 (M): C 173.981 173.981 174.659 -0.678 RESID 22 (M): CA 55.373 55.373 54.645 0.728 RESID 22 (M): CB 37.383 37.383 37.286 0.097 RESID 22 (M): H 7.709 7.709 7.380 0.329 RESID 23 (T): N 118.163 118.163 113.325 4.838 RESID 23 (T): HA 4.788 4.788 4.636 0.152 RESID 23 (T): C 172.307 172.307 172.581 -0.274 RESID 23 (T): CA 58.678 58.678 60.562 -1.884 RESID 23 (T): CB 69.836 69.836 70.412 -0.576 RESID 23 (T): H 9.041 9.041 8.197 0.844 RESID 24 (T): N 111.374 111.374 113.044 -1.670 RESID 24 (T): HA 5.691 5.691 5.136 0.555 RESID 24 (T): C 174.035 174.035 173.522 0.513 RESID 24 (T): CA 58.843 58.843 60.220 -1.377 RESID 24 (T): CB 71.456 71.456 71.422 0.034 RESID 24 (T): H 8.139 8.139 8.177 -0.038 RESID 25 (R): N 119.402 119.402 123.360 -3.958 RESID 25 (R): HA 4.575 4.575 4.501 0.074 RESID 25 (R): C 174.979 174.979 173.655 1.324 RESID 25 (R): CA 55.085 55.085 55.479 -0.394 RESID 25 (R): CB 35.806 35.806 33.859 1.947 RESID 25 (R): H 8.626 8.626 8.382 0.244 RESID 26 (V): N 124.668 124.668 125.078 -0.410 RESID 26 (V): HA 4.132 4.132 4.009 0.123 RESID 26 (V): C 174.893 174.893 176.052 -1.159 RESID 26 (V): CA 64.085 64.085 63.368 0.717 RESID 26 (V): CB 30.450 30.450 30.434 0.016 RESID 26 (V): H 9.050 9.050 8.528 0.522 RESID 27 (V): N 123.136 123.136 122.658 0.478 RESID 27 (V): HA 4.649 4.649 4.513 0.136 RESID 27 (V): C 174.747 174.747 174.087 0.660 RESID 27 (V): CA 59.232 59.232 59.824 -0.592 RESID 27 (V): CB 36.205 36.205 35.112 1.093 RESID 27 (V): H 8.266 8.266 7.867 0.399 RESID 28 (S): N 116.564 116.564 116.113 0.451 RESID 28 (S): HA 4.535 4.535 4.953 -0.418 RESID 28 (S): CA 54.880 54.880 55.498 -0.619 RESID 28 (S): CB 64.922 64.922 64.737 0.185 RESID 28 (S): H 8.302 8.302 8.326 -0.024 RESID 29 (P): HA 4.774 4.774 4.644 0.130 RESID 29 (P): C 176.324 176.324 176.132 0.192 RESID 29 (P): CA 62.543 62.543 62.579 -0.036 RESID 29 (P): CB 34.561 34.561 32.282 2.279 RESID 30 (T): N 113.418 113.418 112.613 0.805 RESID 30 (T): HA 3.830 3.830 4.311 -0.481 RESID 30 (T): C 174.556 174.556 174.274 0.282 RESID 30 (T): CA 62.846 62.846 61.947 0.899 RESID 30 (T): CB 69.384 69.384 69.526 -0.142 RESID 30 (T): H 8.492 8.492 8.258 0.234 RESID 31 (G): N 109.224 109.224 108.892 0.332 RESID 31 (G): C 174.722 174.722 173.430 1.292 RESID 31 (G): CA 44.844 44.844 43.640 1.204 RESID 31 (G): H 8.054 8.054 7.970 0.084 RESID 32 (I): N 128.549 128.549 122.633 5.916 RESID 32 (I): HA 3.959 3.959 4.052 -0.093 RESID 32 (I): CA 61.251 61.251 62.059 -0.808 RESID 32 (I): CB 39.665 39.665 37.547 2.119 RESID 32 (I): H 8.820 8.820 8.279 0.541 RESID 33 (P): HA 4.777 4.777 4.568 0.209 RESID 33 (P): C 177.878 177.878 177.252 0.626 RESID 33 (P): CA 63.110 63.110 62.438 0.672 RESID 33 (P): CB 32.793 32.793 32.124 0.669 RESID 34 (A): N 123.151 123.151 126.006 -2.855 RESID 34 (A): HA 3.722 3.722 4.045 -0.323 RESID 34 (A): C 179.547 179.547 179.488 0.059 RESID 34 (A): CA 54.835 54.835 54.849 -0.014 RESID 34 (A): CB 19.974 19.974 18.545 1.429 RESID 34 (A): H 7.973 7.973 8.519 -0.546 RESID 35 (E): N 116.421 116.421 116.352 0.069 RESID 35 (E): HA 4.022 4.022 4.122 -0.100 RESID 35 (E): C 176.479 176.479 176.811 -0.332 RESID 35 (E): CA 58.966 58.966 57.868 1.097 RESID 35 (E): CB 28.642 28.642 29.130 -0.488 RESID 35 (E): H 9.247 9.247 8.706 0.541 RESID 36 (D): N 118.097 118.097 118.050 0.047 RESID 36 (D): HA 4.955 4.955 4.898 0.057 RESID 36 (D): C 176.823 176.823 176.467 0.356 RESID 36 (D): CA 54.568 54.568 53.956 0.612 RESID 36 (D): CB 40.971 40.971 41.405 -0.434 RESID 36 (D): H 8.146 8.146 8.129 0.017 RESID 37 (I): N 121.429 121.429 122.524 -1.095 RESID 37 (I): HA 3.636 3.636 3.922 -0.286 RESID 37 (I): CA 68.859 68.859 67.548 1.311 RESID 37 (I): CB 35.859 35.859 36.274 -0.415 RESID 37 (I): H 7.520 7.520 7.794 -0.274 RESID 38 (P): HA 4.183 4.183 4.395 -0.212 RESID 38 (P): C 179.052 179.052 177.208 1.844 RESID 38 (P): CA 65.906 65.906 64.777 1.129 RESID 38 (P): CB 31.030 31.030 31.152 -0.122 RESID 39 (R): N 115.064 115.064 116.659 -1.595 RESID 39 (R): HA 4.237 4.237 4.283 -0.046 RESID 39 (R): C 176.002 176.002 177.890 -1.888 RESID 39 (R): CA 57.362 57.362 58.346 -0.984 RESID 39 (R): CB 30.510 30.510 30.956 -0.446 RESID 39 (R): H 7.367 7.367 7.916 -0.549 RESID 40 (L): N 118.158 118.158 118.185 -0.027 RESID 40 (L): HA 4.080 4.080 4.383 -0.303 RESID 40 (L): C 177.804 177.804 177.115 0.689 RESID 40 (L): CA 55.770 55.770 55.468 0.302 RESID 40 (L): CB 42.782 42.782 42.030 0.752 RESID 40 (L): H 7.782 7.782 8.282 -0.500 RESID 41 (I): N 115.608 115.608 118.495 -2.887 RESID 41 (I): HA 3.345 3.345 3.771 -0.426 RESID 41 (I): C 178.078 178.078 176.313 1.765 RESID 41 (I): CA 62.606 62.606 63.209 -0.603 RESID 41 (I): CB 36.606 36.606 36.469 0.137 RESID 41 (I): H 6.799 6.799 7.439 -0.640 RESID 42 (S): N 121.395 121.395 118.406 2.989 RESID 42 (S): HA 3.991 3.991 4.163 -0.172 RESID 42 (S): C 173.816 173.816 173.627 0.189 RESID 42 (S): CA 62.348 62.348 60.641 1.707 RESID 42 (S): CB 62.947 62.947 63.394 -0.447 RESID 42 (S): H 9.328 9.328 8.915 0.413 RESID 43 (M): N 123.672 123.672 121.561 2.111 RESID 43 (M): HA 4.449 4.449 4.666 -0.217 RESID 43 (M): C 175.128 175.128 176.171 -1.043 RESID 43 (M): CA 57.119 57.119 55.123 1.996 RESID 43 (M): CB 32.831 32.831 33.115 -0.284 RESID 43 (M): H 8.806 8.806 8.042 0.764 RESID 44 (Q): N 118.463 118.463 123.363 -4.900 RESID 44 (Q): HA 5.256 5.256 4.665 0.591 RESID 44 (Q): C 177.035 177.035 175.723 1.312 RESID 44 (Q): CA 54.304 54.304 55.368 -1.064 RESID 44 (Q): CB 32.083 32.083 29.855 2.228 RESID 44 (Q): H 8.947 8.947 8.739 0.208 RESID 45 (V): N 111.238 111.238 113.999 -2.761 RESID 45 (V): HA 5.297 5.297 4.621 0.676 RESID 45 (V): C 177.962 177.962 175.358 2.604 RESID 45 (V): CA 59.950 59.950 59.154 0.796 RESID 45 (V): CB 33.437 33.437 34.326 -0.889 RESID 45 (V): H 7.564 7.564 8.098 -0.534 RESID 46 (N): N 118.782 118.782 119.532 -0.750 RESID 46 (N): HA 4.716 4.716 4.826 -0.110 RESID 46 (N): C 174.812 174.812 174.783 0.029 RESID 46 (N): CA 51.680 51.680 51.970 -0.290 RESID 46 (N): CB 39.469 39.469 39.075 0.394 RESID 46 (N): H 8.556 8.556 8.535 0.021 RESID 47 (Q): N 112.810 112.810 117.380 -4.570 RESID 47 (Q): HA 4.549 4.549 4.310 0.239 RESID 47 (Q): C 172.365 172.365 173.726 -1.361 RESID 47 (Q): CA 53.013 53.013 55.045 -2.033 RESID 47 (Q): CB 32.841 32.841 31.862 0.979 RESID 47 (Q): H 7.663 7.663 7.594 0.069 RESID 48 (V): N 118.841 118.841 124.717 -5.876 RESID 48 (V): HA 4.184 4.184 3.923 0.261 RESID 48 (V): C 176.865 176.865 175.538 1.327 RESID 48 (V): CA 62.932 62.932 63.894 -0.962 RESID 48 (V): CB 31.788 31.788 31.806 -0.018 RESID 48 (V): H 8.407 8.407 8.489 -0.082 RESID 49 (V): N 130.600 130.600 128.174 2.426 RESID 49 (V): HA 4.547 4.547 4.563 -0.016 RESID 49 (V): CA 59.419 59.419 59.120 0.298 RESID 49 (V): CB 33.236 33.236 33.066 0.170 RESID 49 (V): H 9.165 9.165 8.920 0.245 RESID 50 (P): HA 4.227 4.227 4.477 -0.250 RESID 50 (P): C 176.512 176.512 176.130 0.382 RESID 50 (P): CA 62.220 62.220 61.625 0.595 RESID 50 (P): CB 32.282 32.282 32.516 -0.234 RESID 51 (M): N 123.146 123.146 118.717 4.429 RESID 51 (M): HA 3.322 3.322 4.069 -0.747 RESID 51 (M): C 176.953 176.953 177.853 -0.900 RESID 51 (M): CA 58.534 58.534 57.560 0.974 RESID 51 (M): CB 32.593 32.593 33.194 -0.601 RESID 51 (M): H 8.598 8.598 8.262 0.336 RESID 52 (G): N 114.707 114.707 113.412 1.295 RESID 52 (G): C 173.693 173.693 174.219 -0.526 RESID 52 (G): CA 45.046 45.046 45.694 -0.648 RESID 52 (G): H 8.852 8.852 9.032 -0.180 RESID 53 (T): N 119.372 119.372 119.731 -0.359 RESID 53 (T): HA 4.143 4.143 4.327 -0.184 RESID 53 (T): C 173.482 173.482 174.623 -1.141 RESID 53 (T): CA 63.363 63.363 61.959 1.404 RESID 53 (T): CB 69.448 69.448 69.200 0.248 RESID 53 (T): H 7.706 7.706 7.572 0.134 RESID 54 (T): N 125.168 125.168 123.791 1.377 RESID 54 (T): HA 4.137 4.137 4.079 0.058 RESID 54 (T): C 173.018 173.018 173.823 -0.805 RESID 54 (T): CA 63.314 63.314 64.105 -0.791 RESID 54 (T): CB 68.846 68.846 69.428 -0.582 RESID 54 (T): H 8.914 8.914 8.678 0.236 RESID 55 (L): N 131.166 131.166 126.846 4.320 RESID 55 (L): HA 4.298 4.298 4.521 -0.223 RESID 55 (L): C 174.234 174.234 175.362 -1.128 RESID 55 (L): CA 55.132 55.132 53.682 1.450 RESID 55 (L): CB 42.317 42.317 42.266 0.051 RESID 55 (L): H 9.006 9.006 8.808 0.198 RESID 56 (M): N 126.627 126.627 124.703 1.924 RESID 56 (M): HA 5.043 5.043 4.871 0.172 RESID 56 (M): CA 51.058 51.058 52.435 -1.377 RESID 56 (M): CB 31.593 31.593 32.872 -1.279 RESID 56 (M): H 8.028 8.028 8.756 -0.728 RESID 57 (P): HA 3.695 3.695 3.451 0.244 RESID 57 (P): C 176.780 176.780 176.553 0.227 RESID 57 (P): CA 66.142 66.142 64.451 1.691 RESID 57 (P): CB 32.795 32.795 31.360 1.435 RESID 58 (D): N 110.360 110.360 116.235 -5.875 RESID 58 (D): HA 4.436 4.436 4.628 -0.192 RESID 58 (D): C 176.945 176.945 176.030 0.915 RESID 58 (D): CA 54.660 54.660 54.061 0.599 RESID 58 (D): CB 39.716 39.716 40.497 -0.781 RESID 58 (D): H 8.036 8.036 8.518 -0.482 RESID 59 (M): N 116.951 116.951 116.959 -0.008 RESID 59 (M): HA 4.642 4.642 4.797 -0.155 RESID 59 (M): C 174.817 174.817 174.617 0.200 RESID 59 (M): CA 56.757 56.757 55.252 1.505 RESID 59 (M): CB 33.587 33.587 34.787 -1.200 RESID 59 (M): H 8.066 8.066 7.339 0.727 RESID 60 (V): N 117.470 117.470 120.556 -3.086 RESID 60 (V): HA 4.351 4.351 4.456 -0.105 RESID 60 (V): C 176.067 176.067 175.065 1.002 RESID 60 (V): CA 61.229 61.229 60.823 0.406 RESID 60 (V): CB 33.146 33.146 34.101 -0.955 RESID 60 (V): H 7.109 7.109 7.223 -0.114 RESID 61 (K): N 128.839 128.839 128.069 0.770 RESID 61 (K): HA 4.122 4.122 4.357 -0.235 RESID 61 (K): C 177.652 177.652 177.050 0.602 RESID 61 (K): CA 58.146 58.146 56.699 1.447 RESID 61 (K): CB 32.336 32.336 33.189 -0.853 RESID 61 (K): H 9.069 9.069 8.399 0.670 RESID 62 (G): N 113.363 113.363 111.493 1.870 RESID 62 (G): C 174.621 174.621 174.406 0.215 RESID 62 (G): CA 45.506 45.506 45.428 0.078 RESID 62 (G): H 9.094 9.094 8.676 0.418 RESID 63 (Y): N 120.959 120.959 119.649 1.310 RESID 63 (Y): HA 3.971 3.971 4.594 -0.623 RESID 63 (Y): C 174.228 174.228 174.545 -0.317 RESID 63 (Y): CA 60.374 60.374 57.870 2.503 RESID 63 (Y): CB 39.040 39.040 40.076 -1.036 RESID 63 (Y): H 7.564 7.564 7.432 0.132 RESID 64 (A): N 129.533 129.533 122.876 6.657 RESID 64 (A): HA 4.425 4.425 4.514 -0.089 RESID 64 (A): CA 49.480 49.480 50.847 -1.367 RESID 64 (A): CB 19.620 19.620 19.153 0.467 RESID 64 (A): H 7.546 7.546 6.648 0.898 RESID 65 (P): HA 4.250 4.250 4.482 -0.232 RESID 65 (P): C 175.380 175.380 176.471 -1.091 RESID 65 (P): CA 62.712 62.712 62.645 0.067 RESID 65 (P): CB 32.210 32.210 32.361 -0.151 N HA C CA CB H RESID 2 (Q): -3.754 -0.083 0.523 0.565 0.208 0.026 RESID 3 (E): -3.302 -0.190 1.852 0.725 1.449 0.172 RESID 4 (S): -2.256 0.363 -2.144 -0.706 1.267 0.801 RESID 5 (V): -1.333 -0.347 -1.471 0.089 0.475 -0.231 RESID 6 (V): 0.393 0.220 0.228 -0.832 1.275 0.168 RESID 7 (A): -2.202 0.159 0.792 0.493 0.495 0.084 RESID 8 (A): 2.310 0.045 -2.079 -1.732 0.116 1.019 RESID 9 (Q): -1.201 0.118 -1.905 -1.219 2.081 0.239 RESID 10 (L): -1.508 0.284 1.543 0.123 -1.054 0.005 RESID 11 (I): 4.609 -0.006 ----- 1.512 -1.242 0.412 RESID 12 (P): ----- -0.056 0.458 0.201 0.353 ----- RESID 13 (I): 1.298 -0.334 -2.488 1.268 0.237 -0.130 RESID 14 (N): -4.649 0.088 -0.187 0.550 0.320 -1.755 RESID 15 (T): 0.321 -0.472 -0.865 3.211 0.148 -0.161 RESID 16 (A): -3.015 0.043 -0.487 -1.445 0.165 -0.162 RESID 17 (L): -1.301 0.245 1.713 0.405 -0.117 0.805 RESID 18 (T): 0.760 0.187 0.421 -1.656 -0.035 0.028 RESID 19 (L): -0.518 -0.485 2.808 2.393 0.211 0.344 RESID 20 (V): 0.954 -0.090 0.795 0.569 -0.306 -0.075 RESID 21 (M): -1.265 -0.656 0.430 2.373 -2.010 -0.551 RESID 22 (M): -0.610 0.002 -0.678 0.728 0.097 0.329 RESID 23 (T): 4.838 0.152 -0.274 -1.884 -0.576 0.844 RESID 24 (T): -1.670 0.555 0.513 -1.377 0.034 -0.038 RESID 25 (R): -3.958 0.074 1.324 -0.394 1.947 0.244 RESID 26 (V): -0.410 0.123 -1.159 0.717 0.016 0.522 RESID 27 (V): 0.478 0.136 0.660 -0.592 1.093 0.399 RESID 28 (S): 0.451 -0.418 ----- -0.619 0.185 -0.024 RESID 29 (P): ----- 0.130 0.192 -0.036 2.279 ----- RESID 30 (T): 0.805 -0.481 0.282 0.899 -0.142 0.234 RESID 31 (G): 0.332 ----- 1.292 1.204 ----- 0.084 RESID 32 (I): 5.916 -0.093 ----- -0.808 2.119 0.541 RESID 33 (P): ----- 0.209 0.626 0.672 0.669 ----- RESID 34 (A): -2.855 -0.323 0.059 -0.014 1.429 -0.546 RESID 35 (E): 0.069 -0.100 -0.332 1.097 -0.488 0.541 RESID 36 (D): 0.047 0.057 0.356 0.612 -0.434 0.017 RESID 37 (I): -1.095 -0.286 ----- 1.311 -0.415 -0.274 RESID 38 (P): ----- -0.212 1.844 1.129 -0.122 ----- RESID 39 (R): -1.595 -0.046 -1.888 -0.984 -0.446 -0.549 RESID 40 (L): -0.027 -0.303 0.689 0.302 0.752 -0.500 RESID 41 (I): -2.887 -0.426 1.765 -0.603 0.137 -0.640 RESID 42 (S): 2.989 -0.172 0.189 1.707 -0.447 0.413 RESID 43 (M): 2.111 -0.217 -1.043 1.996 -0.284 0.764 RESID 44 (Q): -4.900 0.591 1.312 -1.064 2.228 0.208 RESID 45 (V): -2.761 0.676 2.604 0.796 -0.889 -0.534 RESID 46 (N): -0.750 -0.110 0.029 -0.290 0.394 0.021 RESID 47 (Q): -4.570 0.239 -1.361 -2.033 0.979 0.069 RESID 48 (V): -5.876 0.261 1.327 -0.962 -0.018 -0.082 RESID 49 (V): 2.426 -0.016 ----- 0.298 0.170 0.245 RESID 50 (P): ----- -0.250 0.382 0.595 -0.234 ----- RESID 51 (M): 4.429 -0.747 -0.900 0.974 -0.601 0.336 RESID 52 (G): 1.295 ----- -0.526 -0.648 ----- -0.180 RESID 53 (T): -0.359 -0.184 -1.141 1.404 0.248 0.134 RESID 54 (T): 1.377 0.058 -0.805 -0.791 -0.582 0.236 RESID 55 (L): 4.320 -0.223 -1.128 1.450 0.051 0.198 RESID 56 (M): 1.924 0.172 ----- -1.377 -1.279 -0.728 RESID 57 (P): ----- 0.244 0.227 1.691 1.435 ----- RESID 58 (D): -5.875 -0.192 0.915 0.599 -0.781 -0.482 RESID 59 (M): -0.008 -0.155 0.200 1.505 -1.200 0.727 RESID 60 (V): -3.086 -0.105 1.002 0.406 -0.955 -0.114 RESID 61 (K): 0.770 -0.235 0.602 1.447 -0.853 0.670 RESID 62 (G): 1.870 ----- 0.215 0.078 ----- 0.418 RESID 63 (Y): 1.310 -0.623 -0.317 2.503 -1.036 0.132 RESID 64 (A): 6.657 -0.089 ----- -1.367 0.467 0.898 RESID 65 (P): ----- -0.232 -1.091 0.067 -0.151 ----- DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 57 Average Difference: 0.255 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 68 Average Difference: 0.048 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 58 Average Difference: -0.105 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 65 Average Difference: -0.266 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 62 Average Difference: -0.132 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 57 Average Difference: -0.098 +/- 0.485 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.781 -0.078 RESID 1 (N): C 174.258 174.258 174.860 -0.602 RESID 1 (N): CA 53.192 53.192 53.287 -0.095 RESID 1 (N): CB 38.954 38.954 39.184 -0.230 RESID 2 (Q): N 120.041 120.041 124.066 -4.025 RESID 2 (Q): HA 4.323 4.323 4.106 0.217 RESID 2 (Q): C 176.004 176.004 174.904 1.100 RESID 2 (Q): CA 55.835 55.835 56.856 -1.021 RESID 2 (Q): CB 29.640 29.640 29.140 0.500 RESID 2 (Q): H 8.597 8.597 8.610 -0.013 RESID 3 (E): N 124.166 124.166 126.356 -2.190 RESID 3 (E): HA 4.294 4.294 4.514 -0.220 RESID 3 (E): C 177.305 177.305 175.356 1.949 RESID 3 (E): CA 56.597 56.597 55.361 1.236 RESID 3 (E): CB 32.196 32.196 31.221 0.975 RESID 3 (E): H 9.025 9.025 8.750 0.275 RESID 4 (S): N 118.222 118.222 120.495 -2.273 RESID 4 (S): HA 5.412 5.412 5.124 0.288 RESID 4 (S): C 171.713 171.713 174.112 -2.399 RESID 4 (S): CA 57.271 57.271 57.897 -0.626 RESID 4 (S): CB 66.319 66.319 65.147 1.173 RESID 4 (S): H 8.925 8.925 8.203 0.722 RESID 5 (V): N 122.304 122.304 123.949 -1.645 RESID 5 (V): HA 4.156 4.156 4.338 -0.182 RESID 5 (V): C 174.325 174.325 175.630 -1.305 RESID 5 (V): CA 63.408 63.408 63.910 -0.502 RESID 5 (V): CB 31.916 31.916 32.126 -0.210 RESID 5 (V): H 8.506 8.506 8.767 -0.261 RESID 6 (V): N 126.068 126.068 126.594 -0.526 RESID 6 (V): HA 4.512 4.512 4.302 0.210 RESID 6 (V): C 174.958 174.958 174.813 0.145 RESID 6 (V): CA 59.365 59.365 60.050 -0.685 RESID 6 (V): CB 36.189 36.189 34.962 1.226 RESID 6 (V): H 8.637 8.637 8.247 0.390 RESID 7 (A): N 126.887 126.887 129.359 -2.472 RESID 7 (A): HA 4.441 4.441 4.304 0.137 RESID 7 (A): C 178.642 178.642 177.856 0.786 RESID 7 (A): CA 53.079 53.079 52.518 0.561 RESID 7 (A): CB 19.055 19.055 18.705 0.350 RESID 7 (A): H 8.318 8.318 8.143 0.175 RESID 8 (A): N 129.962 129.962 127.723 2.239 RESID 8 (A): HA 4.162 4.162 4.143 0.019 RESID 8 (A): C 174.975 174.975 176.952 -1.977 RESID 8 (A): CA 52.229 52.229 54.027 -1.798 RESID 8 (A): CB 19.350 19.350 19.279 0.071 RESID 8 (A): H 9.248 9.248 8.374 0.874 RESID 9 (Q): N 111.285 111.285 112.449 -1.164 RESID 9 (Q): HA 4.510 4.510 4.435 0.075 RESID 9 (Q): C 172.373 172.373 174.348 -1.975 RESID 9 (Q): CA 52.613 52.613 53.360 -0.747 RESID 9 (Q): CB 32.673 32.673 30.718 1.955 RESID 9 (Q): H 7.709 7.709 7.533 0.176 RESID 10 (L): N 120.553 120.553 122.261 -1.708 RESID 10 (L): HA 4.541 4.541 4.282 0.260 RESID 10 (L): C 177.120 177.120 175.580 1.540 RESID 10 (L): CA 56.329 56.329 56.165 0.164 RESID 10 (L): CB 41.176 41.176 42.169 -0.993 RESID 10 (L): H 8.501 8.501 8.427 0.074 RESID 11 (I): N 132.775 132.775 127.235 5.540 RESID 11 (I): HA 4.604 4.604 4.641 -0.037 RESID 11 (I): CA 59.247 59.247 57.523 1.724 RESID 11 (I): CB 39.630 39.630 39.695 -0.065 RESID 11 (I): H 9.329 9.329 8.881 0.448 RESID 12 (P): HA 4.392 4.392 4.532 -0.140 RESID 12 (P): C 176.644 176.644 176.291 0.353 RESID 12 (P): CA 61.904 61.904 61.335 0.569 RESID 12 (P): CB 32.576 32.576 32.395 0.181 RESID 13 (I): N 121.774 121.774 120.311 1.463 RESID 13 (I): HA 3.380 3.380 3.624 -0.244 RESID 13 (I): C 173.621 173.621 176.197 -2.576 RESID 13 (I): CA 63.705 63.705 62.989 0.716 RESID 13 (I): CB 38.836 38.836 38.567 0.269 RESID 13 (I): H 7.938 7.938 8.146 -0.208 RESID 14 (N): N 117.013 117.013 121.363 -4.350 RESID 14 (N): HA 4.565 4.565 4.419 0.146 RESID 14 (N): C 173.943 173.943 173.929 0.014 RESID 14 (N): CA 55.344 55.344 54.965 0.379 RESID 14 (N): CB 37.014 37.014 36.260 0.754 RESID 14 (N): H 7.240 7.240 9.006 -1.766 RESID 15 (T): N 116.580 116.580 115.912 0.668 RESID 15 (T): HA 3.966 3.966 4.422 -0.456 RESID 15 (T): C 172.956 172.956 173.706 -0.750 RESID 15 (T): CA 64.332 64.332 61.535 2.797 RESID 15 (T): CB 69.532 69.532 69.951 -0.419 RESID 15 (T): H 7.313 7.313 7.477 -0.164 RESID 16 (A): N 128.035 128.035 131.632 -3.597 RESID 16 (A): HA 4.246 4.246 4.172 0.074 RESID 16 (A): C 176.643 176.643 176.777 -0.134 RESID 16 (A): CA 50.750 50.750 52.306 -1.556 RESID 16 (A): CB 18.653 18.653 18.466 0.187 RESID 16 (A): H 8.545 8.545 8.689 -0.144 RESID 17 (L): N 125.094 125.094 125.551 -0.457 RESID 17 (L): HA 4.505 4.505 4.231 0.274 RESID 17 (L): C 178.848 178.848 176.996 1.852 RESID 17 (L): CA 56.127 56.127 55.879 0.248 RESID 17 (L): CB 42.573 42.573 42.615 -0.042 RESID 17 (L): H 9.114 9.114 8.181 0.933 RESID 18 (T): N 113.568 113.568 112.208 1.360 RESID 18 (T): HA 4.623 4.623 4.453 0.170 RESID 18 (T): C 175.028 175.028 174.620 0.408 RESID 18 (T): CA 58.935 58.935 59.910 -0.974 RESID 18 (T): CB 71.185 71.185 71.566 -0.381 RESID 18 (T): H 7.980 7.980 7.986 -0.006 RESID 19 (L): N 121.118 121.118 121.597 -0.479 RESID 19 (L): HA 3.817 3.817 4.260 -0.443 RESID 19 (L): C 179.309 179.309 176.580 2.729 RESID 19 (L): CA 58.710 58.710 56.706 2.004 RESID 19 (L): CB 42.213 42.213 41.848 0.365 RESID 19 (L): H 8.882 8.882 8.612 0.270 RESID 20 (V): N 110.454 110.454 110.453 0.001 RESID 20 (V): HA 4.021 4.021 4.126 -0.105 RESID 20 (V): C 176.778 176.778 175.848 0.930 RESID 20 (V): CA 63.377 63.377 62.982 0.395 RESID 20 (V): CB 31.558 31.558 31.804 -0.246 RESID 20 (V): H 7.528 7.528 7.667 -0.139 RESID 21 (M): N 116.848 116.848 117.750 -0.902 RESID 21 (M): HA 3.940 3.940 4.575 -0.635 RESID 21 (M): C 175.514 175.514 175.231 0.283 RESID 21 (M): CA 57.965 57.965 55.659 2.306 RESID 21 (M): CB 32.889 32.889 34.639 -1.750 RESID 21 (M): H 7.518 7.518 8.022 -0.504 RESID 22 (M): N 116.986 116.986 116.977 0.009 RESID 22 (M): HA 4.893 4.893 4.876 0.017 RESID 22 (M): C 173.981 173.981 174.799 -0.818 RESID 22 (M): CA 55.373 55.373 54.724 0.649 RESID 22 (M): CB 37.383 37.383 37.156 0.227 RESID 22 (M): H 7.709 7.709 7.388 0.321 RESID 23 (T): N 118.163 118.163 113.147 5.016 RESID 23 (T): HA 4.788 4.788 4.669 0.119 RESID 23 (T): C 172.307 172.307 172.441 -0.134 RESID 23 (T): CA 58.678 58.678 61.060 -2.382 RESID 23 (T): CB 69.836 69.836 70.207 -0.371 RESID 23 (T): H 9.041 9.041 8.170 0.871 RESID 24 (T): N 111.374 111.374 113.501 -2.127 RESID 24 (T): HA 5.691 5.691 5.148 0.543 RESID 24 (T): C 174.035 174.035 173.566 0.469 RESID 24 (T): CA 58.843 58.843 60.433 -1.590 RESID 24 (T): CB 71.456 71.456 71.582 -0.126 RESID 24 (T): H 8.139 8.139 8.335 -0.196 RESID 25 (R): N 119.402 119.402 123.344 -3.942 RESID 25 (R): HA 4.575 4.575 4.451 0.124 RESID 25 (R): C 174.979 174.979 173.723 1.256 RESID 25 (R): CA 55.085 55.085 55.651 -0.566 RESID 25 (R): CB 35.806 35.806 33.800 2.006 RESID 25 (R): H 8.626 8.626 8.205 0.421 RESID 26 (V): N 124.668 124.668 124.591 0.077 RESID 26 (V): HA 4.132 4.132 4.018 0.114 RESID 26 (V): C 174.893 174.893 176.187 -1.294 RESID 26 (V): CA 64.085 64.085 63.431 0.654 RESID 26 (V): CB 30.450 30.450 31.216 -0.766 RESID 26 (V): H 9.050 9.050 8.440 0.610 RESID 27 (V): N 123.136 123.136 122.231 0.905 RESID 27 (V): HA 4.649 4.649 4.593 0.056 RESID 27 (V): C 174.747 174.747 173.958 0.789 RESID 27 (V): CA 59.232 59.232 59.382 -0.150 RESID 27 (V): CB 36.205 36.205 35.153 1.052 RESID 27 (V): H 8.266 8.266 7.905 0.361 RESID 28 (S): N 116.564 116.564 116.618 -0.054 RESID 28 (S): HA 4.535 4.535 4.934 -0.399 RESID 28 (S): CA 54.880 54.880 55.854 -0.974 RESID 28 (S): CB 64.922 64.922 64.750 0.172 RESID 28 (S): H 8.302 8.302 8.249 0.053 RESID 29 (P): HA 4.774 4.774 4.728 0.046 RESID 29 (P): C 176.324 176.324 175.741 0.583 RESID 29 (P): CA 62.543 62.543 62.451 0.092 RESID 29 (P): CB 34.561 34.561 32.690 1.871 RESID 30 (T): N 113.418 113.418 111.912 1.506 RESID 30 (T): HA 3.830 3.830 4.349 -0.519 RESID 30 (T): C 174.556 174.556 174.106 0.450 RESID 30 (T): CA 62.846 62.846 61.651 1.195 RESID 30 (T): CB 69.384 69.384 69.772 -0.388 RESID 30 (T): H 8.492 8.492 8.186 0.306 RESID 31 (G): N 109.224 109.224 109.633 -0.409 RESID 31 (G): C 174.722 174.722 173.387 1.335 RESID 31 (G): CA 44.844 44.844 43.381 1.463 RESID 31 (G): H 8.054 8.054 8.096 -0.042 RESID 32 (I): N 128.549 128.549 122.538 6.011 RESID 32 (I): HA 3.959 3.959 3.973 -0.014 RESID 32 (I): CA 61.251 61.251 62.173 -0.922 RESID 32 (I): CB 39.665 39.665 37.593 2.072 RESID 32 (I): H 8.820 8.820 8.021 0.799 RESID 33 (P): HA 4.777 4.777 4.589 0.188 RESID 33 (P): C 177.878 177.878 177.289 0.589 RESID 33 (P): CA 63.110 63.110 62.458 0.652 RESID 33 (P): CB 32.793 32.793 32.160 0.633 RESID 34 (A): N 123.151 123.151 126.282 -3.131 RESID 34 (A): HA 3.722 3.722 4.044 -0.322 RESID 34 (A): C 179.547 179.547 179.492 0.055 RESID 34 (A): CA 54.835 54.835 54.879 -0.044 RESID 34 (A): CB 19.974 19.974 18.566 1.408 RESID 34 (A): H 7.973 7.973 8.955 -0.982 RESID 35 (E): N 116.421 116.421 117.335 -0.914 RESID 35 (E): HA 4.022 4.022 4.128 -0.106 RESID 35 (E): C 176.479 176.479 176.438 0.041 RESID 35 (E): CA 58.966 58.966 58.168 0.798 RESID 35 (E): CB 28.642 28.642 29.126 -0.484 RESID 35 (E): H 9.247 9.247 8.622 0.625 RESID 36 (D): N 118.097 118.097 118.837 -0.740 RESID 36 (D): HA 4.955 4.955 4.878 0.077 RESID 36 (D): C 176.823 176.823 176.697 0.126 RESID 36 (D): CA 54.568 54.568 53.788 0.779 RESID 36 (D): CB 40.971 40.971 40.468 0.503 RESID 36 (D): H 8.146 8.146 8.292 -0.146 RESID 37 (I): N 121.429 121.429 122.756 -1.327 RESID 37 (I): HA 3.636 3.636 3.960 -0.324 RESID 37 (I): CA 68.859 68.859 67.542 1.317 RESID 37 (I): CB 35.859 35.859 36.400 -0.541 RESID 37 (I): H 7.520 7.520 7.915 -0.395 RESID 38 (P): HA 4.183 4.183 4.403 -0.220 RESID 38 (P): C 179.052 179.052 176.980 2.072 RESID 38 (P): CA 65.906 65.906 64.575 1.331 RESID 38 (P): CB 31.030 31.030 31.033 -0.003 RESID 39 (R): N 115.064 115.064 116.844 -1.780 RESID 39 (R): HA 4.237 4.237 4.388 -0.151 RESID 39 (R): C 176.002 176.002 177.818 -1.816 RESID 39 (R): CA 57.362 57.362 57.902 -0.540 RESID 39 (R): CB 30.510 30.510 31.473 -0.963 RESID 39 (R): H 7.367 7.367 7.993 -0.626 RESID 40 (L): N 118.158 118.158 118.579 -0.421 RESID 40 (L): HA 4.080 4.080 4.376 -0.296 RESID 40 (L): C 177.804 177.804 177.075 0.729 RESID 40 (L): CA 55.770 55.770 55.450 0.320 RESID 40 (L): CB 42.782 42.782 41.914 0.868 RESID 40 (L): H 7.782 7.782 8.320 -0.538 RESID 41 (I): N 115.608 115.608 118.034 -2.426 RESID 41 (I): HA 3.345 3.345 3.760 -0.415 RESID 41 (I): C 178.078 178.078 176.285 1.793 RESID 41 (I): CA 62.606 62.606 63.266 -0.660 RESID 41 (I): CB 36.606 36.606 36.498 0.108 RESID 41 (I): H 6.799 6.799 7.539 -0.740 RESID 42 (S): N 121.395 121.395 118.447 2.948 RESID 42 (S): HA 3.991 3.991 4.139 -0.148 RESID 42 (S): C 173.816 173.816 173.723 0.093 RESID 42 (S): CA 62.348 62.348 60.599 1.749 RESID 42 (S): CB 62.947 62.947 63.426 -0.479 RESID 42 (S): H 9.328 9.328 8.899 0.429 RESID 43 (M): N 123.672 123.672 120.759 2.913 RESID 43 (M): HA 4.449 4.449 4.632 -0.183 RESID 43 (M): C 175.128 175.128 176.039 -0.911 RESID 43 (M): CA 57.119 57.119 55.115 2.004 RESID 43 (M): CB 32.831 32.831 33.352 -0.521 RESID 43 (M): H 8.806 8.806 8.043 0.763 RESID 44 (Q): N 118.463 118.463 123.090 -4.627 RESID 44 (Q): HA 5.256 5.256 4.709 0.547 RESID 44 (Q): C 177.035 177.035 175.828 1.207 RESID 44 (Q): CA 54.304 54.304 55.435 -1.131 RESID 44 (Q): CB 32.083 32.083 29.883 2.200 RESID 44 (Q): H 8.947 8.947 8.744 0.203 RESID 45 (V): N 111.238 111.238 112.765 -1.527 RESID 45 (V): HA 5.297 5.297 4.735 0.562 RESID 45 (V): C 177.962 177.962 175.507 2.455 RESID 45 (V): CA 59.950 59.950 59.138 0.812 RESID 45 (V): CB 33.437 33.437 34.452 -1.015 RESID 45 (V): H 7.564 7.564 7.991 -0.427 RESID 46 (N): N 118.782 118.782 121.252 -2.470 RESID 46 (N): HA 4.716 4.716 4.715 0.001 RESID 46 (N): C 174.812 174.812 174.951 -0.139 RESID 46 (N): CA 51.680 51.680 52.245 -0.565 RESID 46 (N): CB 39.469 39.469 38.792 0.677 RESID 46 (N): H 8.556 8.556 8.347 0.209 RESID 47 (Q): N 112.810 112.810 116.738 -3.928 RESID 47 (Q): HA 4.549 4.549 4.260 0.289 RESID 47 (Q): C 172.365 172.365 173.908 -1.543 RESID 47 (Q): CA 53.013 53.013 54.982 -1.969 RESID 47 (Q): CB 32.841 32.841 32.102 0.739 RESID 47 (Q): H 7.663 7.663 7.631 0.032 RESID 48 (V): N 118.841 118.841 124.091 -5.250 RESID 48 (V): HA 4.184 4.184 4.039 0.145 RESID 48 (V): C 176.865 176.865 175.441 1.424 RESID 48 (V): CA 62.932 62.932 63.828 -0.896 RESID 48 (V): CB 31.788 31.788 31.704 0.084 RESID 48 (V): H 8.407 8.407 8.492 -0.085 RESID 49 (V): N 130.600 130.600 128.999 1.601 RESID 49 (V): HA 4.547 4.547 4.563 -0.016 RESID 49 (V): CA 59.419 59.419 58.338 1.081 RESID 49 (V): CB 33.236 33.236 33.417 -0.181 RESID 49 (V): H 9.165 9.165 9.036 0.129 RESID 50 (P): HA 4.227 4.227 4.604 -0.377 RESID 50 (P): C 176.512 176.512 176.187 0.325 RESID 50 (P): CA 62.220 62.220 61.465 0.755 RESID 50 (P): CB 32.282 32.282 32.632 -0.350 RESID 51 (M): N 123.146 123.146 118.584 4.562 RESID 51 (M): HA 3.322 3.322 4.080 -0.758 RESID 51 (M): C 176.953 176.953 177.874 -0.921 RESID 51 (M): CA 58.534 58.534 57.554 0.980 RESID 51 (M): CB 32.593 32.593 33.240 -0.647 RESID 51 (M): H 8.598 8.598 8.247 0.351 RESID 52 (G): N 114.707 114.707 113.013 1.694 RESID 52 (G): C 173.693 173.693 174.169 -0.476 RESID 52 (G): CA 45.046 45.046 45.767 -0.721 RESID 52 (G): H 8.852 8.852 9.001 -0.149 RESID 53 (T): N 119.372 119.372 119.974 -0.602 RESID 53 (T): HA 4.143 4.143 4.378 -0.235 RESID 53 (T): C 173.482 173.482 174.339 -0.857 RESID 53 (T): CA 63.363 63.363 61.576 1.787 RESID 53 (T): CB 69.448 69.448 69.421 0.027 RESID 53 (T): H 7.706 7.706 7.531 0.175 RESID 54 (T): N 125.168 125.168 123.579 1.589 RESID 54 (T): HA 4.137 4.137 4.168 -0.031 RESID 54 (T): C 173.018 173.018 174.169 -1.151 RESID 54 (T): CA 63.314 63.314 64.876 -1.562 RESID 54 (T): CB 68.846 68.846 69.375 -0.529 RESID 54 (T): H 8.914 8.914 8.690 0.224 RESID 55 (L): N 131.166 131.166 126.287 4.879 RESID 55 (L): HA 4.298 4.298 4.510 -0.212 RESID 55 (L): C 174.234 174.234 175.728 -1.494 RESID 55 (L): CA 55.132 55.132 54.374 0.758 RESID 55 (L): CB 42.317 42.317 43.830 -1.513 RESID 55 (L): H 9.006 9.006 8.911 0.095 RESID 56 (M): N 126.627 126.627 122.964 3.663 RESID 56 (M): HA 5.043 5.043 4.868 0.175 RESID 56 (M): CA 51.058 51.058 52.481 -1.423 RESID 56 (M): CB 31.593 31.593 33.157 -1.564 RESID 56 (M): H 8.028 8.028 8.518 -0.490 RESID 57 (P): HA 3.695 3.695 3.521 0.174 RESID 57 (P): C 176.780 176.780 176.364 0.416 RESID 57 (P): CA 66.142 66.142 64.466 1.676 RESID 57 (P): CB 32.795 32.795 31.404 1.391 RESID 58 (D): N 110.360 110.360 116.122 -5.762 RESID 58 (D): HA 4.436 4.436 4.636 -0.200 RESID 58 (D): C 176.945 176.945 175.980 0.965 RESID 58 (D): CA 54.660 54.660 53.973 0.687 RESID 58 (D): CB 39.716 39.716 40.620 -0.903 RESID 58 (D): H 8.036 8.036 8.485 -0.449 RESID 59 (M): N 116.951 116.951 117.138 -0.187 RESID 59 (M): HA 4.642 4.642 4.816 -0.174 RESID 59 (M): C 174.817 174.817 174.508 0.309 RESID 59 (M): CA 56.757 56.757 55.226 1.531 RESID 59 (M): CB 33.587 33.587 34.841 -1.254 RESID 59 (M): H 8.066 8.066 7.359 0.707 RESID 60 (V): N 117.470 117.470 120.522 -3.052 RESID 60 (V): HA 4.351 4.351 4.507 -0.156 RESID 60 (V): C 176.067 176.067 175.615 0.452 RESID 60 (V): CA 61.229 61.229 59.644 1.585 RESID 60 (V): CB 33.146 33.146 33.931 -0.785 RESID 60 (V): H 7.109 7.109 7.265 -0.156 RESID 61 (K): N 128.839 128.839 128.318 0.521 RESID 61 (K): HA 4.122 4.122 4.433 -0.311 RESID 61 (K): C 177.652 177.652 176.997 0.655 RESID 61 (K): CA 58.146 58.146 56.054 2.092 RESID 61 (K): CB 32.336 32.336 32.584 -0.248 RESID 61 (K): H 9.069 9.069 8.192 0.877 RESID 62 (G): N 113.363 113.363 109.211 4.152 RESID 62 (G): C 174.621 174.621 174.500 0.121 RESID 62 (G): CA 45.506 45.506 46.266 -0.760 RESID 62 (G): H 9.094 9.094 8.670 0.424 RESID 63 (Y): N 120.959 120.959 119.563 1.396 RESID 63 (Y): HA 3.971 3.971 4.474 -0.503 RESID 63 (Y): C 174.228 174.228 174.763 -0.535 RESID 63 (Y): CA 60.374 60.374 58.271 2.103 RESID 63 (Y): CB 39.040 39.040 39.894 -0.854 RESID 63 (Y): H 7.564 7.564 7.393 0.171 RESID 64 (A): N 129.533 129.533 122.812 6.721 RESID 64 (A): HA 4.425 4.425 4.518 -0.093 RESID 64 (A): CA 49.480 49.480 50.838 -1.358 RESID 64 (A): CB 19.620 19.620 19.090 0.530 RESID 64 (A): H 7.546 7.546 6.677 0.869 RESID 65 (P): HA 4.250 4.250 4.482 -0.232 RESID 65 (P): C 175.380 175.380 176.645 -1.265 RESID 65 (P): CA 62.712 62.712 62.376 0.337 RESID 65 (P): CB 32.210 32.210 32.457 -0.247 N HA C CA CB H RESID 2 (Q): -4.025 0.217 1.100 -1.021 0.500 -0.013 RESID 3 (E): -2.190 -0.220 1.949 1.236 0.975 0.275 RESID 4 (S): -2.273 0.288 -2.399 -0.626 1.173 0.722 RESID 5 (V): -1.645 -0.182 -1.305 -0.502 -0.210 -0.261 RESID 6 (V): -0.526 0.210 0.145 -0.685 1.226 0.390 RESID 7 (A): -2.472 0.137 0.786 0.561 0.350 0.175 RESID 8 (A): 2.239 0.019 -1.977 -1.798 0.071 0.874 RESID 9 (Q): -1.164 0.075 -1.975 -0.747 1.955 0.176 RESID 10 (L): -1.708 0.260 1.540 0.164 -0.993 0.074 RESID 11 (I): 5.540 -0.037 ----- 1.724 -0.065 0.448 RESID 12 (P): ----- -0.140 0.353 0.569 0.181 ----- RESID 13 (I): 1.463 -0.244 -2.576 0.716 0.269 -0.208 RESID 14 (N): -4.350 0.146 0.014 0.379 0.754 -1.766 RESID 15 (T): 0.668 -0.456 -0.750 2.797 -0.419 -0.164 RESID 16 (A): -3.597 0.074 -0.134 -1.556 0.187 -0.144 RESID 17 (L): -0.457 0.274 1.852 0.248 -0.042 0.933 RESID 18 (T): 1.360 0.170 0.408 -0.974 -0.381 -0.006 RESID 19 (L): -0.479 -0.443 2.729 2.004 0.365 0.270 RESID 20 (V): 0.001 -0.105 0.930 0.395 -0.246 -0.139 RESID 21 (M): -0.902 -0.635 0.283 2.306 -1.750 -0.504 RESID 22 (M): 0.009 0.017 -0.818 0.649 0.227 0.321 RESID 23 (T): 5.016 0.119 -0.134 -2.382 -0.371 0.871 RESID 24 (T): -2.127 0.543 0.469 -1.590 -0.126 -0.196 RESID 25 (R): -3.942 0.124 1.256 -0.566 2.006 0.421 RESID 26 (V): 0.077 0.114 -1.294 0.654 -0.766 0.610 RESID 27 (V): 0.905 0.056 0.789 -0.150 1.052 0.361 RESID 28 (S): -0.054 -0.399 ----- -0.974 0.172 0.053 RESID 29 (P): ----- 0.046 0.583 0.092 1.871 ----- RESID 30 (T): 1.506 -0.519 0.450 1.195 -0.388 0.306 RESID 31 (G): -0.409 ----- 1.335 1.463 ----- -0.042 RESID 32 (I): 6.011 -0.014 ----- -0.922 2.072 0.799 RESID 33 (P): ----- 0.188 0.589 0.652 0.633 ----- RESID 34 (A): -3.131 -0.322 0.055 -0.044 1.408 -0.982 RESID 35 (E): -0.914 -0.106 0.041 0.798 -0.484 0.625 RESID 36 (D): -0.740 0.077 0.126 0.779 0.503 -0.146 RESID 37 (I): -1.327 -0.324 ----- 1.317 -0.541 -0.395 RESID 38 (P): ----- -0.220 2.072 1.331 -0.003 ----- RESID 39 (R): -1.780 -0.151 -1.816 -0.540 -0.963 -0.626 RESID 40 (L): -0.421 -0.296 0.729 0.320 0.868 -0.538 RESID 41 (I): -2.426 -0.415 1.793 -0.660 0.108 -0.740 RESID 42 (S): 2.948 -0.148 0.093 1.749 -0.479 0.429 RESID 43 (M): 2.913 -0.183 -0.911 2.004 -0.521 0.763 RESID 44 (Q): -4.627 0.547 1.207 -1.131 2.200 0.203 RESID 45 (V): -1.527 0.562 2.455 0.812 -1.015 -0.427 RESID 46 (N): -2.470 0.001 -0.139 -0.565 0.677 0.209 RESID 47 (Q): -3.928 0.289 -1.543 -1.969 0.739 0.032 RESID 48 (V): -5.250 0.145 1.424 -0.896 0.084 -0.085 RESID 49 (V): 1.601 -0.016 ----- 1.081 -0.181 0.129 RESID 50 (P): ----- -0.377 0.325 0.755 -0.350 ----- RESID 51 (M): 4.562 -0.758 -0.921 0.980 -0.647 0.351 RESID 52 (G): 1.694 ----- -0.476 -0.721 ----- -0.149 RESID 53 (T): -0.602 -0.235 -0.857 1.787 0.027 0.175 RESID 54 (T): 1.589 -0.031 -1.151 -1.562 -0.529 0.224 RESID 55 (L): 4.879 -0.212 -1.494 0.758 -1.513 0.095 RESID 56 (M): 3.663 0.175 ----- -1.423 -1.564 -0.490 RESID 57 (P): ----- 0.174 0.416 1.676 1.391 ----- RESID 58 (D): -5.762 -0.200 0.965 0.687 -0.903 -0.449 RESID 59 (M): -0.187 -0.174 0.309 1.531 -1.254 0.707 RESID 60 (V): -3.052 -0.156 0.452 1.585 -0.785 -0.156 RESID 61 (K): 0.521 -0.311 0.655 2.092 -0.248 0.877 RESID 62 (G): 4.152 ----- 0.121 -0.760 ----- 0.424 RESID 63 (Y): 1.396 -0.503 -0.535 2.103 -0.854 0.171 RESID 64 (A): 6.721 -0.093 ----- -1.358 0.530 0.869 RESID 65 (P): ----- -0.232 -1.265 0.337 -0.247 ----- DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 57 Average Difference: 0.158 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 68 Average Difference: 0.051 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 58 Average Difference: -0.099 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 65 Average Difference: -0.247 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 62 Average Difference: -0.089 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 57 Average Difference: -0.101 +/- 0.514 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.785 -0.082 RESID 1 (N): C 174.258 174.258 173.241 1.017 RESID 1 (N): CA 53.192 53.192 52.686 0.506 RESID 1 (N): CB 38.954 38.954 40.421 -1.467 RESID 2 (Q): N 120.041 120.041 122.387 -2.346 RESID 2 (Q): HA 4.323 4.323 4.265 0.058 RESID 2 (Q): C 176.004 176.004 175.423 0.581 RESID 2 (Q): CA 55.835 55.835 55.686 0.149 RESID 2 (Q): CB 29.640 29.640 29.006 0.634 RESID 2 (Q): H 8.597 8.597 8.580 0.017 RESID 3 (E): N 124.166 124.166 126.838 -2.672 RESID 3 (E): HA 4.294 4.294 4.520 -0.226 RESID 3 (E): C 177.305 177.305 175.349 1.956 RESID 3 (E): CA 56.597 56.597 55.656 0.941 RESID 3 (E): CB 32.196 32.196 31.122 1.074 RESID 3 (E): H 9.025 9.025 8.762 0.263 RESID 4 (S): N 118.222 118.222 120.344 -2.122 RESID 4 (S): HA 5.412 5.412 5.143 0.269 RESID 4 (S): C 171.713 171.713 174.085 -2.372 RESID 4 (S): CA 57.271 57.271 57.757 -0.486 RESID 4 (S): CB 66.319 66.319 65.313 1.006 RESID 4 (S): H 8.925 8.925 8.122 0.803 RESID 5 (V): N 122.304 122.304 123.729 -1.425 RESID 5 (V): HA 4.156 4.156 4.283 -0.127 RESID 5 (V): C 174.325 174.325 175.600 -1.275 RESID 5 (V): CA 63.408 63.408 63.580 -0.172 RESID 5 (V): CB 31.916 31.916 32.119 -0.203 RESID 5 (V): H 8.506 8.506 8.734 -0.228 RESID 6 (V): N 126.068 126.068 126.471 -0.403 RESID 6 (V): HA 4.512 4.512 4.294 0.218 RESID 6 (V): C 174.958 174.958 174.943 0.015 RESID 6 (V): CA 59.365 59.365 60.154 -0.789 RESID 6 (V): CB 36.189 36.189 35.060 1.129 RESID 6 (V): H 8.637 8.637 7.655 0.982 RESID 7 (A): N 126.887 126.887 129.314 -2.427 RESID 7 (A): HA 4.441 4.441 4.348 0.093 RESID 7 (A): C 178.642 178.642 177.813 0.829 RESID 7 (A): CA 53.079 53.079 52.403 0.676 RESID 7 (A): CB 19.055 19.055 18.764 0.291 RESID 7 (A): H 8.318 8.318 8.123 0.195 RESID 8 (A): N 129.962 129.962 127.899 2.063 RESID 8 (A): HA 4.162 4.162 4.135 0.027 RESID 8 (A): C 174.975 174.975 177.161 -2.186 RESID 8 (A): CA 52.229 52.229 54.051 -1.823 RESID 8 (A): CB 19.350 19.350 19.278 0.072 RESID 8 (A): H 9.248 9.248 8.381 0.867 RESID 9 (Q): N 111.285 111.285 113.473 -2.188 RESID 9 (Q): HA 4.510 4.510 4.475 0.035 RESID 9 (Q): C 172.373 172.373 174.357 -1.984 RESID 9 (Q): CA 52.613 52.613 53.104 -0.491 RESID 9 (Q): CB 32.673 32.673 31.283 1.390 RESID 9 (Q): H 7.709 7.709 7.703 0.006 RESID 10 (L): N 120.553 120.553 123.015 -2.462 RESID 10 (L): HA 4.541 4.541 4.380 0.161 RESID 10 (L): C 177.120 177.120 175.688 1.432 RESID 10 (L): CA 56.329 56.329 55.803 0.526 RESID 10 (L): CB 41.176 41.176 41.923 -0.747 RESID 10 (L): H 8.501 8.501 8.426 0.075 RESID 11 (I): N 132.775 132.775 128.132 4.643 RESID 11 (I): HA 4.604 4.604 4.616 -0.012 RESID 11 (I): CA 59.247 59.247 57.751 1.496 RESID 11 (I): CB 39.630 39.630 38.800 0.830 RESID 11 (I): H 9.329 9.329 9.014 0.315 RESID 12 (P): HA 4.392 4.392 4.506 -0.114 RESID 12 (P): C 176.644 176.644 176.286 0.358 RESID 12 (P): CA 61.904 61.904 61.334 0.570 RESID 12 (P): CB 32.576 32.576 32.382 0.194 RESID 13 (I): N 121.774 121.774 120.068 1.706 RESID 13 (I): HA 3.380 3.380 3.678 -0.298 RESID 13 (I): C 173.621 173.621 175.783 -2.162 RESID 13 (I): CA 63.705 63.705 62.428 1.277 RESID 13 (I): CB 38.836 38.836 38.557 0.279 RESID 13 (I): H 7.938 7.938 8.045 -0.107 RESID 14 (N): N 117.013 117.013 121.624 -4.611 RESID 14 (N): HA 4.565 4.565 4.468 0.097 RESID 14 (N): C 173.943 173.943 174.016 -0.073 RESID 14 (N): CA 55.344 55.344 54.276 1.068 RESID 14 (N): CB 37.014 37.014 36.990 0.024 RESID 14 (N): H 7.240 7.240 8.824 -1.584 RESID 15 (T): N 116.580 116.580 115.479 1.101 RESID 15 (T): HA 3.966 3.966 4.467 -0.501 RESID 15 (T): C 172.956 172.956 173.980 -1.024 RESID 15 (T): CA 64.332 64.332 61.215 3.117 RESID 15 (T): CB 69.532 69.532 70.326 -0.794 RESID 15 (T): H 7.313 7.313 7.546 -0.233 RESID 16 (A): N 128.035 128.035 131.690 -3.655 RESID 16 (A): HA 4.246 4.246 4.153 0.093 RESID 16 (A): C 176.643 176.643 176.807 -0.164 RESID 16 (A): CA 50.750 50.750 52.411 -1.661 RESID 16 (A): CB 18.653 18.653 18.337 0.316 RESID 16 (A): H 8.545 8.545 8.693 -0.148 RESID 17 (L): N 125.094 125.094 125.440 -0.346 RESID 17 (L): HA 4.505 4.505 4.201 0.304 RESID 17 (L): C 178.848 178.848 176.916 1.932 RESID 17 (L): CA 56.127 56.127 56.066 0.061 RESID 17 (L): CB 42.573 42.573 42.499 0.074 RESID 17 (L): H 9.114 9.114 8.399 0.715 RESID 18 (T): N 113.568 113.568 113.091 0.477 RESID 18 (T): HA 4.623 4.623 4.423 0.200 RESID 18 (T): C 175.028 175.028 174.849 0.179 RESID 18 (T): CA 58.935 58.935 60.177 -1.242 RESID 18 (T): CB 71.185 71.185 71.595 -0.410 RESID 18 (T): H 7.980 7.980 8.015 -0.035 RESID 19 (L): N 121.118 121.118 122.208 -1.090 RESID 19 (L): HA 3.817 3.817 4.248 -0.431 RESID 19 (L): C 179.309 179.309 177.213 2.096 RESID 19 (L): CA 58.710 58.710 57.149 1.561 RESID 19 (L): CB 42.213 42.213 41.369 0.844 RESID 19 (L): H 8.882 8.882 8.635 0.247 RESID 20 (V): N 110.454 110.454 112.046 -1.592 RESID 20 (V): HA 4.021 4.021 4.150 -0.129 RESID 20 (V): C 176.778 176.778 175.624 1.154 RESID 20 (V): CA 63.377 63.377 63.709 -0.332 RESID 20 (V): CB 31.558 31.558 31.839 -0.281 RESID 20 (V): H 7.528 7.528 7.826 -0.298 RESID 21 (M): N 116.848 116.848 117.500 -0.652 RESID 21 (M): HA 3.940 3.940 4.591 -0.651 RESID 21 (M): C 175.514 175.514 175.230 0.284 RESID 21 (M): CA 57.965 57.965 55.736 2.229 RESID 21 (M): CB 32.889 32.889 34.791 -1.902 RESID 21 (M): H 7.518 7.518 8.014 -0.496 RESID 22 (M): N 116.986 116.986 116.876 0.110 RESID 22 (M): HA 4.893 4.893 4.872 0.021 RESID 22 (M): C 173.981 173.981 174.828 -0.847 RESID 22 (M): CA 55.373 55.373 54.877 0.496 RESID 22 (M): CB 37.383 37.383 36.958 0.425 RESID 22 (M): H 7.709 7.709 7.437 0.272 RESID 23 (T): N 118.163 118.163 113.105 5.058 RESID 23 (T): HA 4.788 4.788 4.619 0.169 RESID 23 (T): C 172.307 172.307 172.456 -0.149 RESID 23 (T): CA 58.678 58.678 60.574 -1.895 RESID 23 (T): CB 69.836 69.836 69.786 0.050 RESID 23 (T): H 9.041 9.041 8.049 0.992 RESID 24 (T): N 111.374 111.374 112.540 -1.166 RESID 24 (T): HA 5.691 5.691 5.202 0.489 RESID 24 (T): C 174.035 174.035 173.186 0.849 RESID 24 (T): CA 58.843 58.843 59.793 -0.950 RESID 24 (T): CB 71.456 71.456 71.477 -0.021 RESID 24 (T): H 8.139 8.139 8.266 -0.127 RESID 25 (R): N 119.402 119.402 122.713 -3.311 RESID 25 (R): HA 4.575 4.575 4.472 0.103 RESID 25 (R): C 174.979 174.979 173.713 1.266 RESID 25 (R): CA 55.085 55.085 55.540 -0.455 RESID 25 (R): CB 35.806 35.806 34.148 1.658 RESID 25 (R): H 8.626 8.626 8.205 0.421 RESID 26 (V): N 124.668 124.668 124.019 0.649 RESID 26 (V): HA 4.132 4.132 4.058 0.074 RESID 26 (V): C 174.893 174.893 176.093 -1.200 RESID 26 (V): CA 64.085 64.085 63.189 0.896 RESID 26 (V): CB 30.450 30.450 31.199 -0.749 RESID 26 (V): H 9.050 9.050 8.387 0.663 RESID 27 (V): N 123.136 123.136 123.575 -0.439 RESID 27 (V): HA 4.649 4.649 4.574 0.075 RESID 27 (V): C 174.747 174.747 174.033 0.714 RESID 27 (V): CA 59.232 59.232 59.229 0.003 RESID 27 (V): CB 36.205 36.205 35.402 0.803 RESID 27 (V): H 8.266 8.266 7.895 0.371 RESID 28 (S): N 116.564 116.564 116.439 0.125 RESID 28 (S): HA 4.535 4.535 4.955 -0.420 RESID 28 (S): CA 54.880 54.880 55.315 -0.435 RESID 28 (S): CB 64.922 64.922 64.680 0.242 RESID 28 (S): H 8.302 8.302 8.347 -0.045 RESID 29 (P): HA 4.774 4.774 4.674 0.100 RESID 29 (P): C 176.324 176.324 176.034 0.290 RESID 29 (P): CA 62.543 62.543 62.552 -0.009 RESID 29 (P): CB 34.561 34.561 32.441 2.120 RESID 30 (T): N 113.418 113.418 112.359 1.059 RESID 30 (T): HA 3.830 3.830 4.308 -0.478 RESID 30 (T): C 174.556 174.556 174.274 0.282 RESID 30 (T): CA 62.846 62.846 62.063 0.783 RESID 30 (T): CB 69.384 69.384 69.524 -0.140 RESID 30 (T): H 8.492 8.492 8.204 0.288 RESID 31 (G): N 109.224 109.224 109.065 0.159 RESID 31 (G): C 174.722 174.722 173.350 1.372 RESID 31 (G): CA 44.844 44.844 43.435 1.409 RESID 31 (G): H 8.054 8.054 8.031 0.023 RESID 32 (I): N 128.549 128.549 122.561 5.988 RESID 32 (I): HA 3.959 3.959 3.981 -0.022 RESID 32 (I): CA 61.251 61.251 62.184 -0.933 RESID 32 (I): CB 39.665 39.665 37.593 2.072 RESID 32 (I): H 8.820 8.820 8.042 0.778 RESID 33 (P): HA 4.777 4.777 4.588 0.189 RESID 33 (P): C 177.878 177.878 177.306 0.572 RESID 33 (P): CA 63.110 63.110 62.430 0.680 RESID 33 (P): CB 32.793 32.793 32.169 0.624 RESID 34 (A): N 123.151 123.151 125.624 -2.473 RESID 34 (A): HA 3.722 3.722 4.085 -0.363 RESID 34 (A): C 179.547 179.547 179.651 -0.104 RESID 34 (A): CA 54.835 54.835 54.669 0.166 RESID 34 (A): CB 19.974 19.974 18.741 1.233 RESID 34 (A): H 7.973 7.973 8.765 -0.792 RESID 35 (E): N 116.421 116.421 116.309 0.112 RESID 35 (E): HA 4.022 4.022 4.110 -0.088 RESID 35 (E): C 176.479 176.479 176.824 -0.345 RESID 35 (E): CA 58.966 58.966 57.874 1.092 RESID 35 (E): CB 28.642 28.642 29.119 -0.477 RESID 35 (E): H 9.247 9.247 8.727 0.520 RESID 36 (D): N 118.097 118.097 118.035 0.062 RESID 36 (D): HA 4.955 4.955 4.910 0.045 RESID 36 (D): C 176.823 176.823 176.401 0.422 RESID 36 (D): CA 54.568 54.568 53.830 0.739 RESID 36 (D): CB 40.971 40.971 41.335 -0.364 RESID 36 (D): H 8.146 8.146 8.123 0.023 RESID 37 (I): N 121.429 121.429 122.753 -1.324 RESID 37 (I): HA 3.636 3.636 3.950 -0.314 RESID 37 (I): CA 68.859 68.859 67.607 1.252 RESID 37 (I): CB 35.859 35.859 36.343 -0.483 RESID 37 (I): H 7.520 7.520 7.923 -0.403 RESID 38 (P): HA 4.183 4.183 4.403 -0.220 RESID 38 (P): C 179.052 179.052 176.978 2.074 RESID 38 (P): CA 65.906 65.906 64.578 1.328 RESID 38 (P): CB 31.030 31.030 31.031 -0.001 RESID 39 (R): N 115.064 115.064 116.822 -1.758 RESID 39 (R): HA 4.237 4.237 4.389 -0.152 RESID 39 (R): C 176.002 176.002 177.790 -1.788 RESID 39 (R): CA 57.362 57.362 57.917 -0.555 RESID 39 (R): CB 30.510 30.510 31.478 -0.968 RESID 39 (R): H 7.367 7.367 7.989 -0.622 RESID 40 (L): N 118.158 118.158 118.508 -0.350 RESID 40 (L): HA 4.080 4.080 4.383 -0.303 RESID 40 (L): C 177.804 177.804 177.067 0.737 RESID 40 (L): CA 55.770 55.770 55.404 0.366 RESID 40 (L): CB 42.782 42.782 41.947 0.835 RESID 40 (L): H 7.782 7.782 8.307 -0.525 RESID 41 (I): N 115.608 115.608 118.130 -2.522 RESID 41 (I): HA 3.345 3.345 3.764 -0.419 RESID 41 (I): C 178.078 178.078 176.299 1.779 RESID 41 (I): CA 62.606 62.606 63.246 -0.640 RESID 41 (I): CB 36.606 36.606 36.500 0.106 RESID 41 (I): H 6.799 6.799 7.544 -0.745 RESID 42 (S): N 121.395 121.395 118.393 3.002 RESID 42 (S): HA 3.991 3.991 4.147 -0.156 RESID 42 (S): C 173.816 173.816 173.705 0.111 RESID 42 (S): CA 62.348 62.348 60.661 1.687 RESID 42 (S): CB 62.947 62.947 63.424 -0.477 RESID 42 (S): H 9.328 9.328 8.894 0.434 RESID 43 (M): N 123.672 123.672 120.781 2.891 RESID 43 (M): HA 4.449 4.449 4.629 -0.180 RESID 43 (M): C 175.128 175.128 176.057 -0.929 RESID 43 (M): CA 57.119 57.119 55.087 2.032 RESID 43 (M): CB 32.831 32.831 33.313 -0.482 RESID 43 (M): H 8.806 8.806 8.041 0.765 RESID 44 (Q): N 118.463 118.463 123.047 -4.584 RESID 44 (Q): HA 5.256 5.256 4.736 0.520 RESID 44 (Q): C 177.035 177.035 175.819 1.216 RESID 44 (Q): CA 54.304 54.304 55.851 -1.547 RESID 44 (Q): CB 32.083 32.083 29.805 2.278 RESID 44 (Q): H 8.947 8.947 8.800 0.147 RESID 45 (V): N 111.238 111.238 113.932 -2.694 RESID 45 (V): HA 5.297 5.297 4.638 0.659 RESID 45 (V): C 177.962 177.962 175.373 2.589 RESID 45 (V): CA 59.950 59.950 59.146 0.804 RESID 45 (V): CB 33.437 33.437 33.686 -0.249 RESID 45 (V): H 7.564 7.564 8.578 -1.014 RESID 46 (N): N 118.782 118.782 120.480 -1.698 RESID 46 (N): HA 4.716 4.716 4.760 -0.044 RESID 46 (N): C 174.812 174.812 174.372 0.440 RESID 46 (N): CA 51.680 51.680 52.442 -0.762 RESID 46 (N): CB 39.469 39.469 38.905 0.564 RESID 46 (N): H 8.556 8.556 8.598 -0.042 RESID 47 (Q): N 112.810 112.810 117.059 -4.249 RESID 47 (Q): HA 4.549 4.549 4.273 0.276 RESID 47 (Q): C 172.365 172.365 173.875 -1.510 RESID 47 (Q): CA 53.013 53.013 55.010 -1.997 RESID 47 (Q): CB 32.841 32.841 32.237 0.604 RESID 47 (Q): H 7.663 7.663 7.678 -0.015 RESID 48 (V): N 118.841 118.841 124.262 -5.421 RESID 48 (V): HA 4.184 4.184 4.058 0.126 RESID 48 (V): C 176.865 176.865 175.671 1.194 RESID 48 (V): CA 62.932 62.932 63.763 -0.831 RESID 48 (V): CB 31.788 31.788 31.623 0.165 RESID 48 (V): H 8.407 8.407 8.491 -0.084 RESID 49 (V): N 130.600 130.600 128.857 1.743 RESID 49 (V): HA 4.547 4.547 4.553 -0.006 RESID 49 (V): CA 59.419 59.419 59.036 0.383 RESID 49 (V): CB 33.236 33.236 33.434 -0.198 RESID 49 (V): H 9.165 9.165 9.141 0.024 RESID 50 (P): HA 4.227 4.227 4.501 -0.274 RESID 50 (P): C 176.512 176.512 176.105 0.407 RESID 50 (P): CA 62.220 62.220 61.650 0.570 RESID 50 (P): CB 32.282 32.282 32.555 -0.273 RESID 51 (M): N 123.146 123.146 119.923 3.223 RESID 51 (M): HA 3.322 3.322 4.044 -0.722 RESID 51 (M): C 176.953 176.953 177.944 -0.991 RESID 51 (M): CA 58.534 58.534 57.724 0.810 RESID 51 (M): CB 32.593 32.593 33.021 -0.428 RESID 51 (M): H 8.598 8.598 8.245 0.353 RESID 52 (G): N 114.707 114.707 113.226 1.481 RESID 52 (G): C 173.693 173.693 174.316 -0.623 RESID 52 (G): CA 45.046 45.046 45.809 -0.763 RESID 52 (G): H 8.852 8.852 9.009 -0.157 RESID 53 (T): N 119.372 119.372 119.882 -0.510 RESID 53 (T): HA 4.143 4.143 4.451 -0.308 RESID 53 (T): C 173.482 173.482 174.458 -0.976 RESID 53 (T): CA 63.363 63.363 62.400 0.963 RESID 53 (T): CB 69.448 69.448 68.881 0.567 RESID 53 (T): H 7.706 7.706 7.763 -0.057 RESID 54 (T): N 125.168 125.168 123.483 1.685 RESID 54 (T): HA 4.137 4.137 4.040 0.097 RESID 54 (T): C 173.018 173.018 173.904 -0.886 RESID 54 (T): CA 63.314 63.314 64.460 -1.146 RESID 54 (T): CB 68.846 68.846 69.438 -0.592 RESID 54 (T): H 8.914 8.914 8.601 0.313 RESID 55 (L): N 131.166 131.166 127.003 4.163 RESID 55 (L): HA 4.298 4.298 4.503 -0.205 RESID 55 (L): C 174.234 174.234 175.457 -1.223 RESID 55 (L): CA 55.132 55.132 54.394 0.738 RESID 55 (L): CB 42.317 42.317 43.767 -1.450 RESID 55 (L): H 9.006 9.006 8.845 0.161 RESID 56 (M): N 126.627 126.627 123.176 3.451 RESID 56 (M): HA 5.043 5.043 4.869 0.174 RESID 56 (M): CA 51.058 51.058 52.548 -1.490 RESID 56 (M): CB 31.593 31.593 33.398 -1.806 RESID 56 (M): H 8.028 8.028 8.560 -0.532 RESID 57 (P): HA 3.695 3.695 3.497 0.198 RESID 57 (P): C 176.780 176.780 176.382 0.398 RESID 57 (P): CA 66.142 66.142 64.341 1.801 RESID 57 (P): CB 32.795 32.795 31.579 1.216 RESID 58 (D): N 110.360 110.360 116.607 -6.247 RESID 58 (D): HA 4.436 4.436 4.690 -0.254 RESID 58 (D): C 176.945 176.945 175.690 1.255 RESID 58 (D): CA 54.660 54.660 54.743 -0.083 RESID 58 (D): CB 39.716 39.716 40.510 -0.794 RESID 58 (D): H 8.036 8.036 8.552 -0.516 RESID 59 (M): N 116.951 116.951 117.030 -0.079 RESID 59 (M): HA 4.642 4.642 4.793 -0.151 RESID 59 (M): C 174.817 174.817 174.509 0.308 RESID 59 (M): CA 56.757 56.757 55.395 1.362 RESID 59 (M): CB 33.587 33.587 35.059 -1.472 RESID 59 (M): H 8.066 8.066 7.367 0.699 RESID 60 (V): N 117.470 117.470 120.090 -2.620 RESID 60 (V): HA 4.351 4.351 4.519 -0.168 RESID 60 (V): C 176.067 176.067 175.487 0.580 RESID 60 (V): CA 61.229 61.229 59.637 1.592 RESID 60 (V): CB 33.146 33.146 33.882 -0.736 RESID 60 (V): H 7.109 7.109 7.203 -0.094 RESID 61 (K): N 128.839 128.839 127.826 1.013 RESID 61 (K): HA 4.122 4.122 4.381 -0.259 RESID 61 (K): C 177.652 177.652 177.013 0.639 RESID 61 (K): CA 58.146 58.146 56.254 1.892 RESID 61 (K): CB 32.336 32.336 33.473 -1.137 RESID 61 (K): H 9.069 9.069 8.107 0.962 RESID 62 (G): N 113.363 113.363 109.998 3.365 RESID 62 (G): C 174.621 174.621 174.562 0.059 RESID 62 (G): CA 45.506 45.506 46.254 -0.748 RESID 62 (G): H 9.094 9.094 8.596 0.498 RESID 63 (Y): N 120.959 120.959 119.501 1.458 RESID 63 (Y): HA 3.971 3.971 4.479 -0.508 RESID 63 (Y): C 174.228 174.228 174.780 -0.552 RESID 63 (Y): CA 60.374 60.374 58.224 2.150 RESID 63 (Y): CB 39.040 39.040 39.895 -0.855 RESID 63 (Y): H 7.564 7.564 7.447 0.117 RESID 64 (A): N 129.533 129.533 122.869 6.664 RESID 64 (A): HA 4.425 4.425 4.511 -0.086 RESID 64 (A): CA 49.480 49.480 50.855 -1.375 RESID 64 (A): CB 19.620 19.620 19.004 0.616 RESID 64 (A): H 7.546 7.546 6.699 0.847 RESID 65 (P): HA 4.250 4.250 4.463 -0.213 RESID 65 (P): C 175.380 175.380 176.622 -1.242 RESID 65 (P): CA 62.712 62.712 62.399 0.313 RESID 65 (P): CB 32.210 32.210 32.359 -0.150 N HA C CA CB H RESID 2 (Q): -2.346 0.058 0.581 0.149 0.634 0.017 RESID 3 (E): -2.672 -0.226 1.956 0.941 1.074 0.263 RESID 4 (S): -2.122 0.269 -2.372 -0.486 1.006 0.803 RESID 5 (V): -1.425 -0.127 -1.275 -0.172 -0.203 -0.228 RESID 6 (V): -0.403 0.218 0.015 -0.789 1.129 0.982 RESID 7 (A): -2.427 0.093 0.829 0.676 0.291 0.195 RESID 8 (A): 2.063 0.027 -2.186 -1.823 0.072 0.867 RESID 9 (Q): -2.188 0.035 -1.984 -0.491 1.390 0.006 RESID 10 (L): -2.462 0.161 1.432 0.526 -0.747 0.075 RESID 11 (I): 4.643 -0.012 ----- 1.496 0.830 0.315 RESID 12 (P): ----- -0.114 0.358 0.570 0.194 ----- RESID 13 (I): 1.706 -0.298 -2.162 1.277 0.279 -0.107 RESID 14 (N): -4.611 0.097 -0.073 1.068 0.024 -1.584 RESID 15 (T): 1.101 -0.501 -1.024 3.117 -0.794 -0.233 RESID 16 (A): -3.655 0.093 -0.164 -1.661 0.316 -0.148 RESID 17 (L): -0.346 0.304 1.932 0.061 0.074 0.715 RESID 18 (T): 0.477 0.200 0.179 -1.242 -0.410 -0.035 RESID 19 (L): -1.090 -0.431 2.096 1.561 0.844 0.247 RESID 20 (V): -1.592 -0.129 1.154 -0.332 -0.281 -0.298 RESID 21 (M): -0.652 -0.651 0.284 2.229 -1.902 -0.496 RESID 22 (M): 0.110 0.021 -0.847 0.496 0.425 0.272 RESID 23 (T): 5.058 0.169 -0.149 -1.895 0.050 0.992 RESID 24 (T): -1.166 0.489 0.849 -0.950 -0.021 -0.127 RESID 25 (R): -3.311 0.103 1.266 -0.455 1.658 0.421 RESID 26 (V): 0.649 0.074 -1.200 0.896 -0.749 0.663 RESID 27 (V): -0.439 0.075 0.714 0.003 0.803 0.371 RESID 28 (S): 0.125 -0.420 ----- -0.435 0.242 -0.045 RESID 29 (P): ----- 0.100 0.290 -0.009 2.120 ----- RESID 30 (T): 1.059 -0.478 0.282 0.783 -0.140 0.288 RESID 31 (G): 0.159 ----- 1.372 1.409 ----- 0.023 RESID 32 (I): 5.988 -0.022 ----- -0.933 2.072 0.778 RESID 33 (P): ----- 0.189 0.572 0.680 0.624 ----- RESID 34 (A): -2.473 -0.363 -0.104 0.166 1.233 -0.792 RESID 35 (E): 0.112 -0.088 -0.345 1.092 -0.477 0.520 RESID 36 (D): 0.062 0.045 0.422 0.739 -0.364 0.023 RESID 37 (I): -1.324 -0.314 ----- 1.252 -0.483 -0.403 RESID 38 (P): ----- -0.220 2.074 1.328 -0.001 ----- RESID 39 (R): -1.758 -0.152 -1.788 -0.555 -0.968 -0.622 RESID 40 (L): -0.350 -0.303 0.737 0.366 0.835 -0.525 RESID 41 (I): -2.522 -0.419 1.779 -0.640 0.106 -0.745 RESID 42 (S): 3.002 -0.156 0.111 1.687 -0.477 0.434 RESID 43 (M): 2.891 -0.180 -0.929 2.032 -0.482 0.765 RESID 44 (Q): -4.584 0.520 1.216 -1.547 2.278 0.147 RESID 45 (V): -2.694 0.659 2.589 0.804 -0.249 -1.014 RESID 46 (N): -1.698 -0.044 0.440 -0.762 0.564 -0.042 RESID 47 (Q): -4.249 0.276 -1.510 -1.997 0.604 -0.015 RESID 48 (V): -5.421 0.126 1.194 -0.831 0.165 -0.084 RESID 49 (V): 1.743 -0.006 ----- 0.383 -0.198 0.024 RESID 50 (P): ----- -0.274 0.407 0.570 -0.273 ----- RESID 51 (M): 3.223 -0.722 -0.991 0.810 -0.428 0.353 RESID 52 (G): 1.481 ----- -0.623 -0.763 ----- -0.157 RESID 53 (T): -0.510 -0.308 -0.976 0.963 0.567 -0.057 RESID 54 (T): 1.685 0.097 -0.886 -1.146 -0.592 0.313 RESID 55 (L): 4.163 -0.205 -1.223 0.738 -1.450 0.161 RESID 56 (M): 3.451 0.174 ----- -1.490 -1.806 -0.532 RESID 57 (P): ----- 0.198 0.398 1.801 1.216 ----- RESID 58 (D): -6.247 -0.254 1.255 -0.083 -0.794 -0.516 RESID 59 (M): -0.079 -0.151 0.308 1.362 -1.472 0.699 RESID 60 (V): -2.620 -0.168 0.580 1.592 -0.736 -0.094 RESID 61 (K): 1.013 -0.259 0.639 1.892 -1.137 0.962 RESID 62 (G): 3.365 ----- 0.059 -0.748 ----- 0.498 RESID 63 (Y): 1.458 -0.508 -0.552 2.150 -0.855 0.117 RESID 64 (A): 6.664 -0.086 ----- -1.375 0.616 0.847 RESID 65 (P): ----- -0.213 -1.242 0.313 -0.150 ----- DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 57 Average Difference: 0.210 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 68 Average Difference: 0.052 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 58 Average Difference: -0.117 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 65 Average Difference: -0.260 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 62 Average Difference: -0.068 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 57 Average Difference: -0.092 +/- 0.526 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.827 -0.124 RESID 1 (N): C 174.258 174.258 173.446 0.812 RESID 1 (N): CA 53.192 53.192 53.156 0.036 RESID 1 (N): CB 38.954 38.954 39.628 -0.674 RESID 2 (Q): N 120.041 120.041 124.417 -4.376 RESID 2 (Q): HA 4.323 4.323 4.218 0.105 RESID 2 (Q): C 176.004 176.004 175.474 0.530 RESID 2 (Q): CA 55.835 55.835 55.899 -0.064 RESID 2 (Q): CB 29.640 29.640 29.107 0.533 RESID 2 (Q): H 8.597 8.597 8.566 0.031 RESID 3 (E): N 124.166 124.166 126.890 -2.724 RESID 3 (E): HA 4.294 4.294 4.541 -0.247 RESID 3 (E): C 177.305 177.305 175.339 1.966 RESID 3 (E): CA 56.597 56.597 55.469 1.128 RESID 3 (E): CB 32.196 32.196 31.359 0.837 RESID 3 (E): H 9.025 9.025 8.768 0.257 RESID 4 (S): N 118.222 118.222 120.274 -2.052 RESID 4 (S): HA 5.412 5.412 5.089 0.323 RESID 4 (S): C 171.713 171.713 174.097 -2.384 RESID 4 (S): CA 57.271 57.271 57.825 -0.554 RESID 4 (S): CB 66.319 66.319 65.184 1.135 RESID 4 (S): H 8.925 8.925 8.241 0.684 RESID 5 (V): N 122.304 122.304 123.764 -1.460 RESID 5 (V): HA 4.156 4.156 4.396 -0.240 RESID 5 (V): C 174.325 174.325 175.612 -1.287 RESID 5 (V): CA 63.408 63.408 64.066 -0.658 RESID 5 (V): CB 31.916 31.916 32.108 -0.192 RESID 5 (V): H 8.506 8.506 8.789 -0.283 RESID 6 (V): N 126.068 126.068 126.170 -0.102 RESID 6 (V): HA 4.512 4.512 4.291 0.221 RESID 6 (V): C 174.958 174.958 174.780 0.178 RESID 6 (V): CA 59.365 59.365 60.386 -1.021 RESID 6 (V): CB 36.189 36.189 34.981 1.208 RESID 6 (V): H 8.637 8.637 8.715 -0.078 RESID 7 (A): N 126.887 126.887 129.533 -2.646 RESID 7 (A): HA 4.441 4.441 4.308 0.133 RESID 7 (A): C 178.642 178.642 177.921 0.721 RESID 7 (A): CA 53.079 53.079 52.538 0.541 RESID 7 (A): CB 19.055 19.055 18.679 0.376 RESID 7 (A): H 8.318 8.318 8.177 0.141 RESID 8 (A): N 129.962 129.962 127.828 2.134 RESID 8 (A): HA 4.162 4.162 4.115 0.047 RESID 8 (A): C 174.975 174.975 177.080 -2.105 RESID 8 (A): CA 52.229 52.229 53.929 -1.700 RESID 8 (A): CB 19.350 19.350 19.285 0.065 RESID 8 (A): H 9.248 9.248 8.242 1.006 RESID 9 (Q): N 111.285 111.285 112.554 -1.269 RESID 9 (Q): HA 4.510 4.510 4.411 0.099 RESID 9 (Q): C 172.373 172.373 174.278 -1.905 RESID 9 (Q): CA 52.613 52.613 53.631 -1.018 RESID 9 (Q): CB 32.673 32.673 30.700 1.973 RESID 9 (Q): H 7.709 7.709 7.455 0.254 RESID 10 (L): N 120.553 120.553 122.350 -1.797 RESID 10 (L): HA 4.541 4.541 4.262 0.279 RESID 10 (L): C 177.120 177.120 175.560 1.560 RESID 10 (L): CA 56.329 56.329 56.117 0.212 RESID 10 (L): CB 41.176 41.176 42.121 -0.945 RESID 10 (L): H 8.501 8.501 8.504 -0.003 RESID 11 (I): N 132.775 132.775 128.571 4.204 RESID 11 (I): HA 4.604 4.604 4.608 -0.004 RESID 11 (I): CA 59.247 59.247 57.740 1.507 RESID 11 (I): CB 39.630 39.630 40.564 -0.934 RESID 11 (I): H 9.329 9.329 8.953 0.376 RESID 12 (P): HA 4.392 4.392 4.523 -0.131 RESID 12 (P): C 176.644 176.644 176.269 0.375 RESID 12 (P): CA 61.904 61.904 61.373 0.531 RESID 12 (P): CB 32.576 32.576 32.398 0.178 RESID 13 (I): N 121.774 121.774 120.188 1.586 RESID 13 (I): HA 3.380 3.380 3.598 -0.218 RESID 13 (I): C 173.621 173.621 175.856 -2.235 RESID 13 (I): CA 63.705 63.705 62.644 1.061 RESID 13 (I): CB 38.836 38.836 38.567 0.269 RESID 13 (I): H 7.938 7.938 8.132 -0.194 RESID 14 (N): N 117.013 117.013 121.861 -4.848 RESID 14 (N): HA 4.565 4.565 4.402 0.163 RESID 14 (N): C 173.943 173.943 173.828 0.115 RESID 14 (N): CA 55.344 55.344 54.971 0.373 RESID 14 (N): CB 37.014 37.014 36.319 0.695 RESID 14 (N): H 7.240 7.240 9.020 -1.780 RESID 15 (T): N 116.580 116.580 115.730 0.850 RESID 15 (T): HA 3.966 3.966 4.431 -0.465 RESID 15 (T): C 172.956 172.956 173.906 -0.950 RESID 15 (T): CA 64.332 64.332 61.828 2.504 RESID 15 (T): CB 69.532 69.532 69.737 -0.205 RESID 15 (T): H 7.313 7.313 7.457 -0.144 RESID 16 (A): N 128.035 128.035 131.637 -3.602 RESID 16 (A): HA 4.246 4.246 4.144 0.102 RESID 16 (A): C 176.643 176.643 176.789 -0.146 RESID 16 (A): CA 50.750 50.750 52.350 -1.600 RESID 16 (A): CB 18.653 18.653 18.285 0.367 RESID 16 (A): H 8.545 8.545 8.744 -0.199 RESID 17 (L): N 125.094 125.094 125.598 -0.504 RESID 17 (L): HA 4.505 4.505 4.211 0.294 RESID 17 (L): C 178.848 178.848 177.077 1.771 RESID 17 (L): CA 56.127 56.127 55.946 0.181 RESID 17 (L): CB 42.573 42.573 42.601 -0.028 RESID 17 (L): H 9.114 9.114 8.199 0.915 RESID 18 (T): N 113.568 113.568 112.145 1.423 RESID 18 (T): HA 4.623 4.623 4.448 0.175 RESID 18 (T): C 175.028 175.028 174.665 0.363 RESID 18 (T): CA 58.935 58.935 59.824 -0.889 RESID 18 (T): CB 71.185 71.185 71.683 -0.498 RESID 18 (T): H 7.980 7.980 8.004 -0.024 RESID 19 (L): N 121.118 121.118 121.613 -0.495 RESID 19 (L): HA 3.817 3.817 4.245 -0.428 RESID 19 (L): C 179.309 179.309 176.633 2.676 RESID 19 (L): CA 58.710 58.710 56.679 2.031 RESID 19 (L): CB 42.213 42.213 41.805 0.408 RESID 19 (L): H 8.882 8.882 8.633 0.249 RESID 20 (V): N 110.454 110.454 110.345 0.109 RESID 20 (V): HA 4.021 4.021 4.110 -0.089 RESID 20 (V): C 176.778 176.778 175.901 0.877 RESID 20 (V): CA 63.377 63.377 63.225 0.152 RESID 20 (V): CB 31.558 31.558 31.856 -0.298 RESID 20 (V): H 7.528 7.528 7.647 -0.119 RESID 21 (M): N 116.848 116.848 117.581 -0.733 RESID 21 (M): HA 3.940 3.940 4.606 -0.666 RESID 21 (M): C 175.514 175.514 175.287 0.227 RESID 21 (M): CA 57.965 57.965 55.756 2.209 RESID 21 (M): CB 32.889 32.889 35.019 -2.130 RESID 21 (M): H 7.518 7.518 8.046 -0.528 RESID 22 (M): N 116.986 116.986 117.786 -0.800 RESID 22 (M): HA 4.893 4.893 4.852 0.041 RESID 22 (M): C 173.981 173.981 174.876 -0.895 RESID 22 (M): CA 55.373 55.373 54.842 0.531 RESID 22 (M): CB 37.383 37.383 36.947 0.436 RESID 22 (M): H 7.709 7.709 7.544 0.165 RESID 23 (T): N 118.163 118.163 112.820 5.343 RESID 23 (T): HA 4.788 4.788 4.635 0.153 RESID 23 (T): C 172.307 172.307 172.530 -0.223 RESID 23 (T): CA 58.678 58.678 60.247 -1.569 RESID 23 (T): CB 69.836 69.836 70.781 -0.946 RESID 23 (T): H 9.041 9.041 8.203 0.838 RESID 24 (T): N 111.374 111.374 112.688 -1.314 RESID 24 (T): HA 5.691 5.691 5.105 0.586 RESID 24 (T): C 174.035 174.035 173.658 0.377 RESID 24 (T): CA 58.843 58.843 59.838 -0.995 RESID 24 (T): CB 71.456 71.456 71.438 0.019 RESID 24 (T): H 8.139 8.139 8.290 -0.151 RESID 25 (R): N 119.402 119.402 123.555 -4.153 RESID 25 (R): HA 4.575 4.575 4.507 0.068 RESID 25 (R): C 174.979 174.979 173.910 1.069 RESID 25 (R): CA 55.085 55.085 55.778 -0.693 RESID 25 (R): CB 35.806 35.806 34.131 1.675 RESID 25 (R): H 8.626 8.626 8.257 0.369 RESID 26 (V): N 124.668 124.668 125.541 -0.873 RESID 26 (V): HA 4.132 4.132 4.008 0.124 RESID 26 (V): C 174.893 174.893 176.004 -1.111 RESID 26 (V): CA 64.085 64.085 63.418 0.667 RESID 26 (V): CB 30.450 30.450 30.951 -0.501 RESID 26 (V): H 9.050 9.050 8.511 0.539 RESID 27 (V): N 123.136 123.136 123.341 -0.205 RESID 27 (V): HA 4.649 4.649 4.537 0.112 RESID 27 (V): C 174.747 174.747 174.094 0.653 RESID 27 (V): CA 59.232 59.232 59.163 0.069 RESID 27 (V): CB 36.205 36.205 34.931 1.274 RESID 27 (V): H 8.266 8.266 7.899 0.367 RESID 28 (S): N 116.564 116.564 116.846 -0.282 RESID 28 (S): HA 4.535 4.535 4.911 -0.376 RESID 28 (S): CA 54.880 54.880 55.739 -0.858 RESID 28 (S): CB 64.922 64.922 64.655 0.267 RESID 28 (S): H 8.302 8.302 8.234 0.068 RESID 29 (P): HA 4.774 4.774 4.727 0.047 RESID 29 (P): C 176.324 176.324 175.845 0.479 RESID 29 (P): CA 62.543 62.543 62.471 0.072 RESID 29 (P): CB 34.561 34.561 32.687 1.874 RESID 30 (T): N 113.418 113.418 112.230 1.188 RESID 30 (T): HA 3.830 3.830 4.303 -0.473 RESID 30 (T): C 174.556 174.556 174.279 0.277 RESID 30 (T): CA 62.846 62.846 61.965 0.881 RESID 30 (T): CB 69.384 69.384 69.392 -0.008 RESID 30 (T): H 8.492 8.492 8.257 0.235 RESID 31 (G): N 109.224 109.224 109.093 0.131 RESID 31 (G): C 174.722 174.722 173.385 1.337 RESID 31 (G): CA 44.844 44.844 43.514 1.331 RESID 31 (G): H 8.054 8.054 8.020 0.034 RESID 32 (I): N 128.549 128.549 122.699 5.850 RESID 32 (I): HA 3.959 3.959 4.002 -0.043 RESID 32 (I): CA 61.251 61.251 62.069 -0.818 RESID 32 (I): CB 39.665 39.665 37.591 2.074 RESID 32 (I): H 8.820 8.820 8.085 0.735 RESID 33 (P): HA 4.777 4.777 4.577 0.200 RESID 33 (P): C 177.878 177.878 177.260 0.618 RESID 33 (P): CA 63.110 63.110 62.462 0.648 RESID 33 (P): CB 32.793 32.793 32.147 0.646 RESID 34 (A): N 123.151 123.151 126.222 -3.071 RESID 34 (A): HA 3.722 3.722 4.042 -0.320 RESID 34 (A): C 179.547 179.547 179.474 0.073 RESID 34 (A): CA 54.835 54.835 54.869 -0.034 RESID 34 (A): CB 19.974 19.974 18.561 1.413 RESID 34 (A): H 7.973 7.973 8.787 -0.814 RESID 35 (E): N 116.421 116.421 117.255 -0.834 RESID 35 (E): HA 4.022 4.022 4.133 -0.111 RESID 35 (E): C 176.479 176.479 176.378 0.101 RESID 35 (E): CA 58.966 58.966 58.143 0.823 RESID 35 (E): CB 28.642 28.642 29.092 -0.450 RESID 35 (E): H 9.247 9.247 8.613 0.634 RESID 36 (D): N 118.097 118.097 118.823 -0.726 RESID 36 (D): HA 4.955 4.955 4.886 0.069 RESID 36 (D): C 176.823 176.823 176.694 0.129 RESID 36 (D): CA 54.568 54.568 53.802 0.766 RESID 36 (D): CB 40.971 40.971 40.505 0.466 RESID 36 (D): H 8.146 8.146 8.300 -0.154 RESID 37 (I): N 121.429 121.429 122.748 -1.319 RESID 37 (I): HA 3.636 3.636 3.974 -0.338 RESID 37 (I): CA 68.859 68.859 67.466 1.393 RESID 37 (I): CB 35.859 35.859 36.447 -0.588 RESID 37 (I): H 7.520 7.520 7.863 -0.343 RESID 38 (P): HA 4.183 4.183 4.403 -0.220 RESID 38 (P): C 179.052 179.052 176.999 2.053 RESID 38 (P): CA 65.906 65.906 64.592 1.314 RESID 38 (P): CB 31.030 31.030 31.050 -0.020 RESID 39 (R): N 115.064 115.064 116.925 -1.861 RESID 39 (R): HA 4.237 4.237 4.378 -0.141 RESID 39 (R): C 176.002 176.002 177.861 -1.859 RESID 39 (R): CA 57.362 57.362 57.956 -0.594 RESID 39 (R): CB 30.510 30.510 31.427 -0.917 RESID 39 (R): H 7.367 7.367 7.987 -0.620 RESID 40 (L): N 118.158 118.158 118.520 -0.362 RESID 40 (L): HA 4.080 4.080 4.366 -0.286 RESID 40 (L): C 177.804 177.804 177.084 0.720 RESID 40 (L): CA 55.770 55.770 55.494 0.276 RESID 40 (L): CB 42.782 42.782 41.876 0.906 RESID 40 (L): H 7.782 7.782 8.324 -0.542 RESID 41 (I): N 115.608 115.608 117.703 -2.095 RESID 41 (I): HA 3.345 3.345 3.763 -0.418 RESID 41 (I): C 178.078 178.078 176.318 1.760 RESID 41 (I): CA 62.606 62.606 63.306 -0.700 RESID 41 (I): CB 36.606 36.606 36.471 0.135 RESID 41 (I): H 6.799 6.799 7.530 -0.731 RESID 42 (S): N 121.395 121.395 118.536 2.859 RESID 42 (S): HA 3.991 3.991 4.098 -0.107 RESID 42 (S): C 173.816 173.816 173.794 0.022 RESID 42 (S): CA 62.348 62.348 59.879 2.469 RESID 42 (S): CB 62.947 62.947 63.347 -0.400 RESID 42 (S): H 9.328 9.328 8.919 0.409 RESID 43 (M): N 123.672 123.672 120.776 2.896 RESID 43 (M): HA 4.449 4.449 4.630 -0.181 RESID 43 (M): C 175.128 175.128 176.054 -0.926 RESID 43 (M): CA 57.119 57.119 55.135 1.984 RESID 43 (M): CB 32.831 32.831 33.320 -0.489 RESID 43 (M): H 8.806 8.806 8.036 0.770 RESID 44 (Q): N 118.463 118.463 123.174 -4.711 RESID 44 (Q): HA 5.256 5.256 4.676 0.580 RESID 44 (Q): C 177.035 177.035 175.836 1.199 RESID 44 (Q): CA 54.304 54.304 55.514 -1.210 RESID 44 (Q): CB 32.083 32.083 29.812 2.271 RESID 44 (Q): H 8.947 8.947 8.737 0.210 RESID 45 (V): N 111.238 111.238 112.689 -1.451 RESID 45 (V): HA 5.297 5.297 4.741 0.556 RESID 45 (V): C 177.962 177.962 175.503 2.459 RESID 45 (V): CA 59.950 59.950 59.096 0.854 RESID 45 (V): CB 33.437 33.437 34.535 -1.098 RESID 45 (V): H 7.564 7.564 7.989 -0.425 RESID 46 (N): N 118.782 118.782 121.068 -2.286 RESID 46 (N): HA 4.716 4.716 4.721 -0.005 RESID 46 (N): C 174.812 174.812 174.953 -0.141 RESID 46 (N): CA 51.680 51.680 52.358 -0.678 RESID 46 (N): CB 39.469 39.469 38.925 0.544 RESID 46 (N): H 8.556 8.556 8.317 0.239 RESID 47 (Q): N 112.810 112.810 116.691 -3.881 RESID 47 (Q): HA 4.549 4.549 4.259 0.290 RESID 47 (Q): C 172.365 172.365 173.888 -1.523 RESID 47 (Q): CA 53.013 53.013 54.986 -1.973 RESID 47 (Q): CB 32.841 32.841 32.048 0.793 RESID 47 (Q): H 7.663 7.663 7.630 0.033 RESID 48 (V): N 118.841 118.841 124.095 -5.254 RESID 48 (V): HA 4.184 4.184 4.050 0.134 RESID 48 (V): C 176.865 176.865 175.623 1.242 RESID 48 (V): CA 62.932 62.932 63.835 -0.903 RESID 48 (V): CB 31.788 31.788 31.628 0.160 RESID 48 (V): H 8.407 8.407 8.477 -0.070 RESID 49 (V): N 130.600 130.600 128.893 1.707 RESID 49 (V): HA 4.547 4.547 4.553 -0.006 RESID 49 (V): CA 59.419 59.419 59.092 0.327 RESID 49 (V): CB 33.236 33.236 33.501 -0.265 RESID 49 (V): H 9.165 9.165 9.162 0.003 RESID 50 (P): HA 4.227 4.227 4.487 -0.260 RESID 50 (P): C 176.512 176.512 176.138 0.374 RESID 50 (P): CA 62.220 62.220 61.608 0.612 RESID 50 (P): CB 32.282 32.282 32.509 -0.227 RESID 51 (M): N 123.146 123.146 118.971 4.175 RESID 51 (M): HA 3.322 3.322 4.067 -0.745 RESID 51 (M): C 176.953 176.953 177.833 -0.880 RESID 51 (M): CA 58.534 58.534 57.636 0.898 RESID 51 (M): CB 32.593 32.593 33.062 -0.469 RESID 51 (M): H 8.598 8.598 8.291 0.307 RESID 52 (G): N 114.707 114.707 114.178 0.529 RESID 52 (G): C 173.693 173.693 174.320 -0.627 RESID 52 (G): CA 45.046 45.046 45.825 -0.779 RESID 52 (G): H 8.852 8.852 9.115 -0.263 RESID 53 (T): N 119.372 119.372 120.311 -0.939 RESID 53 (T): HA 4.143 4.143 4.371 -0.228 RESID 53 (T): C 173.482 173.482 174.598 -1.116 RESID 53 (T): CA 63.363 63.363 62.913 0.450 RESID 53 (T): CB 69.448 69.448 68.702 0.746 RESID 53 (T): H 7.706 7.706 7.658 0.048 RESID 54 (T): N 125.168 125.168 123.256 1.912 RESID 54 (T): HA 4.137 4.137 4.112 0.025 RESID 54 (T): C 173.018 173.018 173.807 -0.789 RESID 54 (T): CA 63.314 63.314 64.199 -0.885 RESID 54 (T): CB 68.846 68.846 69.379 -0.533 RESID 54 (T): H 8.914 8.914 8.563 0.351 RESID 55 (L): N 131.166 131.166 126.289 4.877 RESID 55 (L): HA 4.298 4.298 4.497 -0.199 RESID 55 (L): C 174.234 174.234 175.617 -1.383 RESID 55 (L): CA 55.132 55.132 53.911 1.220 RESID 55 (L): CB 42.317 42.317 42.608 -0.290 RESID 55 (L): H 9.006 9.006 8.806 0.200 RESID 56 (M): N 126.627 126.627 123.503 3.124 RESID 56 (M): HA 5.043 5.043 4.853 0.190 RESID 56 (M): CA 51.058 51.058 52.475 -1.417 RESID 56 (M): CB 31.593 31.593 33.218 -1.625 RESID 56 (M): H 8.028 8.028 8.609 -0.581 RESID 57 (P): HA 3.695 3.695 3.506 0.189 RESID 57 (P): C 176.780 176.780 176.112 0.668 RESID 57 (P): CA 66.142 66.142 64.303 1.839 RESID 57 (P): CB 32.795 32.795 31.148 1.647 RESID 58 (D): N 110.360 110.360 113.824 -3.464 RESID 58 (D): HA 4.436 4.436 4.638 -0.202 RESID 58 (D): C 176.945 176.945 176.259 0.686 RESID 58 (D): CA 54.660 54.660 54.608 0.052 RESID 58 (D): CB 39.716 39.716 40.142 -0.426 RESID 58 (D): H 8.036 8.036 8.551 -0.515 RESID 59 (M): N 116.951 116.951 118.269 -1.318 RESID 59 (M): HA 4.642 4.642 4.809 -0.167 RESID 59 (M): C 174.817 174.817 174.768 0.049 RESID 59 (M): CA 56.757 56.757 55.598 1.159 RESID 59 (M): CB 33.587 33.587 34.339 -0.752 RESID 59 (M): H 8.066 8.066 7.343 0.723 RESID 60 (V): N 117.470 117.470 120.364 -2.894 RESID 60 (V): HA 4.351 4.351 4.502 -0.151 RESID 60 (V): C 176.067 176.067 175.544 0.523 RESID 60 (V): CA 61.229 61.229 59.552 1.677 RESID 60 (V): CB 33.146 33.146 33.902 -0.756 RESID 60 (V): H 7.109 7.109 7.226 -0.117 RESID 61 (K): N 128.839 128.839 128.538 0.301 RESID 61 (K): HA 4.122 4.122 4.421 -0.299 RESID 61 (K): C 177.652 177.652 177.023 0.629 RESID 61 (K): CA 58.146 58.146 56.147 2.000 RESID 61 (K): CB 32.336 32.336 32.584 -0.248 RESID 61 (K): H 9.069 9.069 8.160 0.909 RESID 62 (G): N 113.363 113.363 109.237 4.126 RESID 62 (G): C 174.621 174.621 174.499 0.122 RESID 62 (G): CA 45.506 45.506 46.263 -0.757 RESID 62 (G): H 9.094 9.094 8.673 0.421 RESID 63 (Y): N 120.959 120.959 119.477 1.482 RESID 63 (Y): HA 3.971 3.971 4.468 -0.497 RESID 63 (Y): C 174.228 174.228 174.727 -0.499 RESID 63 (Y): CA 60.374 60.374 58.293 2.081 RESID 63 (Y): CB 39.040 39.040 39.872 -0.832 RESID 63 (Y): H 7.564 7.564 7.390 0.174 RESID 64 (A): N 129.533 129.533 122.915 6.618 RESID 64 (A): HA 4.425 4.425 4.492 -0.067 RESID 64 (A): CA 49.480 49.480 50.788 -1.308 RESID 64 (A): CB 19.620 19.620 19.145 0.475 RESID 64 (A): H 7.546 7.546 6.641 0.905 RESID 65 (P): HA 4.250 4.250 4.501 -0.251 RESID 65 (P): C 175.380 175.380 176.956 -1.576 RESID 65 (P): CA 62.712 62.712 62.276 0.436 RESID 65 (P): CB 32.210 32.210 32.389 -0.179 N HA C CA CB H RESID 2 (Q): -4.376 0.105 0.530 -0.064 0.533 0.031 RESID 3 (E): -2.724 -0.247 1.966 1.128 0.837 0.257 RESID 4 (S): -2.052 0.323 -2.384 -0.554 1.135 0.684 RESID 5 (V): -1.460 -0.240 -1.287 -0.658 -0.192 -0.283 RESID 6 (V): -0.102 0.221 0.178 -1.021 1.208 -0.078 RESID 7 (A): -2.646 0.133 0.721 0.541 0.376 0.141 RESID 8 (A): 2.134 0.047 -2.105 -1.700 0.065 1.006 RESID 9 (Q): -1.269 0.099 -1.905 -1.018 1.973 0.254 RESID 10 (L): -1.797 0.279 1.560 0.212 -0.945 -0.003 RESID 11 (I): 4.204 -0.004 ----- 1.507 -0.934 0.376 RESID 12 (P): ----- -0.131 0.375 0.531 0.178 ----- RESID 13 (I): 1.586 -0.218 -2.235 1.061 0.269 -0.194 RESID 14 (N): -4.848 0.163 0.115 0.373 0.695 -1.780 RESID 15 (T): 0.850 -0.465 -0.950 2.504 -0.205 -0.144 RESID 16 (A): -3.602 0.102 -0.146 -1.600 0.367 -0.199 RESID 17 (L): -0.504 0.294 1.771 0.181 -0.028 0.915 RESID 18 (T): 1.423 0.175 0.363 -0.889 -0.498 -0.024 RESID 19 (L): -0.495 -0.428 2.676 2.031 0.408 0.249 RESID 20 (V): 0.109 -0.089 0.877 0.152 -0.298 -0.119 RESID 21 (M): -0.733 -0.666 0.227 2.209 -2.130 -0.528 RESID 22 (M): -0.800 0.041 -0.895 0.531 0.436 0.165 RESID 23 (T): 5.343 0.153 -0.223 -1.569 -0.946 0.838 RESID 24 (T): -1.314 0.586 0.377 -0.995 0.019 -0.151 RESID 25 (R): -4.153 0.068 1.069 -0.693 1.675 0.369 RESID 26 (V): -0.873 0.124 -1.111 0.667 -0.501 0.539 RESID 27 (V): -0.205 0.112 0.653 0.069 1.274 0.367 RESID 28 (S): -0.282 -0.376 ----- -0.858 0.267 0.068 RESID 29 (P): ----- 0.047 0.479 0.072 1.874 ----- RESID 30 (T): 1.188 -0.473 0.277 0.881 -0.008 0.235 RESID 31 (G): 0.131 ----- 1.337 1.331 ----- 0.034 RESID 32 (I): 5.850 -0.043 ----- -0.818 2.074 0.735 RESID 33 (P): ----- 0.200 0.618 0.648 0.646 ----- RESID 34 (A): -3.071 -0.320 0.073 -0.034 1.413 -0.814 RESID 35 (E): -0.834 -0.111 0.101 0.823 -0.450 0.634 RESID 36 (D): -0.726 0.069 0.129 0.766 0.466 -0.154 RESID 37 (I): -1.319 -0.338 ----- 1.393 -0.588 -0.343 RESID 38 (P): ----- -0.220 2.053 1.314 -0.020 ----- RESID 39 (R): -1.861 -0.141 -1.859 -0.594 -0.917 -0.620 RESID 40 (L): -0.362 -0.286 0.720 0.276 0.906 -0.542 RESID 41 (I): -2.095 -0.418 1.760 -0.700 0.135 -0.731 RESID 42 (S): 2.859 -0.107 0.022 2.469 -0.400 0.409 RESID 43 (M): 2.896 -0.181 -0.926 1.984 -0.489 0.770 RESID 44 (Q): -4.711 0.580 1.199 -1.210 2.271 0.210 RESID 45 (V): -1.451 0.556 2.459 0.854 -1.098 -0.425 RESID 46 (N): -2.286 -0.005 -0.141 -0.678 0.544 0.239 RESID 47 (Q): -3.881 0.290 -1.523 -1.973 0.793 0.033 RESID 48 (V): -5.254 0.134 1.242 -0.903 0.160 -0.070 RESID 49 (V): 1.707 -0.006 ----- 0.327 -0.265 0.003 RESID 50 (P): ----- -0.260 0.374 0.612 -0.227 ----- RESID 51 (M): 4.175 -0.745 -0.880 0.898 -0.469 0.307 RESID 52 (G): 0.529 ----- -0.627 -0.779 ----- -0.263 RESID 53 (T): -0.939 -0.228 -1.116 0.450 0.746 0.048 RESID 54 (T): 1.912 0.025 -0.789 -0.885 -0.533 0.351 RESID 55 (L): 4.877 -0.199 -1.383 1.220 -0.290 0.200 RESID 56 (M): 3.124 0.190 ----- -1.417 -1.625 -0.581 RESID 57 (P): ----- 0.189 0.668 1.839 1.647 ----- RESID 58 (D): -3.464 -0.202 0.686 0.052 -0.426 -0.515 RESID 59 (M): -1.318 -0.167 0.049 1.159 -0.752 0.723 RESID 60 (V): -2.894 -0.151 0.523 1.677 -0.756 -0.117 RESID 61 (K): 0.301 -0.299 0.629 2.000 -0.248 0.909 RESID 62 (G): 4.126 ----- 0.122 -0.757 ----- 0.421 RESID 63 (Y): 1.482 -0.497 -0.499 2.081 -0.832 0.174 RESID 64 (A): 6.618 -0.067 ----- -1.308 0.475 0.905 RESID 65 (P): ----- -0.251 -1.576 0.436 -0.179 ----- DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 57 Average Difference: 0.233 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 68 Average Difference: 0.044 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 58 Average Difference: -0.090 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 65 Average Difference: -0.240 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 62 Average Difference: -0.128 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 57 Average Difference: -0.086 +/- 0.511 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.915 -0.212 RESID 1 (N): C 174.258 174.258 174.360 -0.102 RESID 1 (N): CA 53.192 53.192 53.211 -0.019 RESID 1 (N): CB 38.954 38.954 39.520 -0.566 RESID 2 (Q): N 120.041 120.041 122.797 -2.756 RESID 2 (Q): HA 4.323 4.323 4.428 -0.105 RESID 2 (Q): C 176.004 176.004 175.086 0.918 RESID 2 (Q): CA 55.835 55.835 55.352 0.483 RESID 2 (Q): CB 29.640 29.640 29.378 0.262 RESID 2 (Q): H 8.597 8.597 8.530 0.067 RESID 3 (E): N 124.166 124.166 126.930 -2.764 RESID 3 (E): HA 4.294 4.294 4.544 -0.250 RESID 3 (E): C 177.305 177.305 175.419 1.886 RESID 3 (E): CA 56.597 56.597 55.647 0.950 RESID 3 (E): CB 32.196 32.196 31.099 1.097 RESID 3 (E): H 9.025 9.025 8.837 0.188 RESID 4 (S): N 118.222 118.222 120.609 -2.387 RESID 4 (S): HA 5.412 5.412 5.077 0.335 RESID 4 (S): C 171.713 171.713 173.931 -2.218 RESID 4 (S): CA 57.271 57.271 57.954 -0.683 RESID 4 (S): CB 66.319 66.319 65.015 1.304 RESID 4 (S): H 8.925 8.925 8.315 0.610 RESID 5 (V): N 122.304 122.304 123.215 -0.911 RESID 5 (V): HA 4.156 4.156 4.540 -0.384 RESID 5 (V): C 174.325 174.325 176.010 -1.685 RESID 5 (V): CA 63.408 63.408 63.594 -0.187 RESID 5 (V): CB 31.916 31.916 31.527 0.389 RESID 5 (V): H 8.506 8.506 8.788 -0.282 RESID 6 (V): N 126.068 126.068 125.831 0.237 RESID 6 (V): HA 4.512 4.512 4.268 0.244 RESID 6 (V): C 174.958 174.958 174.593 0.365 RESID 6 (V): CA 59.365 59.365 60.586 -1.221 RESID 6 (V): CB 36.189 36.189 34.821 1.368 RESID 6 (V): H 8.637 8.637 8.858 -0.221 RESID 7 (A): N 126.887 126.887 129.787 -2.900 RESID 7 (A): HA 4.441 4.441 4.390 0.051 RESID 7 (A): C 178.642 178.642 177.906 0.736 RESID 7 (A): CA 53.079 53.079 52.285 0.793 RESID 7 (A): CB 19.055 19.055 18.648 0.406 RESID 7 (A): H 8.318 8.318 8.217 0.101 RESID 8 (A): N 129.962 129.962 128.356 1.606 RESID 8 (A): HA 4.162 4.162 4.132 0.030 RESID 8 (A): C 174.975 174.975 177.232 -2.257 RESID 8 (A): CA 52.229 52.229 54.096 -1.867 RESID 8 (A): CB 19.350 19.350 19.277 0.073 RESID 8 (A): H 9.248 9.248 8.405 0.843 RESID 9 (Q): N 111.285 111.285 113.582 -2.297 RESID 9 (Q): HA 4.510 4.510 4.470 0.040 RESID 9 (Q): C 172.373 172.373 174.579 -2.206 RESID 9 (Q): CA 52.613 52.613 53.142 -0.528 RESID 9 (Q): CB 32.673 32.673 31.473 1.200 RESID 9 (Q): H 7.709 7.709 7.663 0.046 RESID 10 (L): N 120.553 120.553 122.893 -2.340 RESID 10 (L): HA 4.541 4.541 4.310 0.231 RESID 10 (L): C 177.120 177.120 175.564 1.556 RESID 10 (L): CA 56.329 56.329 56.158 0.171 RESID 10 (L): CB 41.176 41.176 42.082 -0.906 RESID 10 (L): H 8.501 8.501 8.435 0.066 RESID 11 (I): N 132.775 132.775 127.399 5.376 RESID 11 (I): HA 4.604 4.604 4.647 -0.043 RESID 11 (I): CA 59.247 59.247 57.547 1.700 RESID 11 (I): CB 39.630 39.630 39.547 0.083 RESID 11 (I): H 9.329 9.329 8.930 0.399 RESID 12 (P): HA 4.392 4.392 4.537 -0.145 RESID 12 (P): C 176.644 176.644 176.456 0.188 RESID 12 (P): CA 61.904 61.904 61.307 0.597 RESID 12 (P): CB 32.576 32.576 32.331 0.245 RESID 13 (I): N 121.774 121.774 120.273 1.501 RESID 13 (I): HA 3.380 3.380 3.648 -0.268 RESID 13 (I): C 173.621 173.621 175.866 -2.245 RESID 13 (I): CA 63.705 63.705 63.069 0.636 RESID 13 (I): CB 38.836 38.836 38.353 0.483 RESID 13 (I): H 7.938 7.938 8.148 -0.210 RESID 14 (N): N 117.013 117.013 122.294 -5.281 RESID 14 (N): HA 4.565 4.565 4.498 0.067 RESID 14 (N): C 173.943 173.943 173.998 -0.055 RESID 14 (N): CA 55.344 55.344 54.853 0.491 RESID 14 (N): CB 37.014 37.014 36.662 0.352 RESID 14 (N): H 7.240 7.240 8.762 -1.522 RESID 15 (T): N 116.580 116.580 114.674 1.906 RESID 15 (T): HA 3.966 3.966 4.447 -0.481 RESID 15 (T): C 172.956 172.956 173.777 -0.821 RESID 15 (T): CA 64.332 64.332 61.499 2.833 RESID 15 (T): CB 69.532 69.532 70.514 -0.982 RESID 15 (T): H 7.313 7.313 7.543 -0.230 RESID 16 (A): N 128.035 128.035 131.024 -2.989 RESID 16 (A): HA 4.246 4.246 4.148 0.098 RESID 16 (A): C 176.643 176.643 177.115 -0.472 RESID 16 (A): CA 50.750 50.750 52.362 -1.612 RESID 16 (A): CB 18.653 18.653 18.478 0.175 RESID 16 (A): H 8.545 8.545 8.773 -0.228 RESID 17 (L): N 125.094 125.094 126.821 -1.727 RESID 17 (L): HA 4.505 4.505 4.307 0.198 RESID 17 (L): C 178.848 178.848 177.303 1.545 RESID 17 (L): CA 56.127 56.127 55.532 0.595 RESID 17 (L): CB 42.573 42.573 42.597 -0.024 RESID 17 (L): H 9.114 9.114 8.435 0.679 RESID 18 (T): N 113.568 113.568 112.077 1.491 RESID 18 (T): HA 4.623 4.623 4.457 0.166 RESID 18 (T): C 175.028 175.028 174.700 0.328 RESID 18 (T): CA 58.935 58.935 59.742 -0.807 RESID 18 (T): CB 71.185 71.185 71.797 -0.612 RESID 18 (T): H 7.980 7.980 8.014 -0.034 RESID 19 (L): N 121.118 121.118 122.233 -1.115 RESID 19 (L): HA 3.817 3.817 4.241 -0.424 RESID 19 (L): C 179.309 179.309 177.323 1.986 RESID 19 (L): CA 58.710 58.710 57.058 1.652 RESID 19 (L): CB 42.213 42.213 41.272 0.941 RESID 19 (L): H 8.882 8.882 8.702 0.180 RESID 20 (V): N 110.454 110.454 112.155 -1.701 RESID 20 (V): HA 4.021 4.021 4.118 -0.097 RESID 20 (V): C 176.778 176.778 175.693 1.085 RESID 20 (V): CA 63.377 63.377 63.888 -0.511 RESID 20 (V): CB 31.558 31.558 31.813 -0.255 RESID 20 (V): H 7.528 7.528 7.871 -0.343 RESID 21 (M): N 116.848 116.848 117.724 -0.876 RESID 21 (M): HA 3.940 3.940 4.630 -0.690 RESID 21 (M): C 175.514 175.514 174.868 0.646 RESID 21 (M): CA 57.965 57.965 55.325 2.639 RESID 21 (M): CB 32.889 32.889 34.396 -1.507 RESID 21 (M): H 7.518 7.518 7.973 -0.455 RESID 22 (M): N 116.986 116.986 117.400 -0.414 RESID 22 (M): HA 4.893 4.893 4.907 -0.014 RESID 22 (M): C 173.981 173.981 175.032 -1.051 RESID 22 (M): CA 55.373 55.373 54.680 0.693 RESID 22 (M): CB 37.383 37.383 37.104 0.279 RESID 22 (M): H 7.709 7.709 7.206 0.503 RESID 23 (T): N 118.163 118.163 113.196 4.967 RESID 23 (T): HA 4.788 4.788 4.644 0.144 RESID 23 (T): C 172.307 172.307 172.390 -0.083 RESID 23 (T): CA 58.678 58.678 60.148 -1.470 RESID 23 (T): CB 69.836 69.836 70.861 -1.025 RESID 23 (T): H 9.041 9.041 8.315 0.726 RESID 24 (T): N 111.374 111.374 113.044 -1.670 RESID 24 (T): HA 5.691 5.691 5.150 0.541 RESID 24 (T): C 174.035 174.035 173.737 0.298 RESID 24 (T): CA 58.843 58.843 59.620 -0.777 RESID 24 (T): CB 71.456 71.456 71.203 0.253 RESID 24 (T): H 8.139 8.139 8.305 -0.166 RESID 25 (R): N 119.402 119.402 124.479 -5.077 RESID 25 (R): HA 4.575 4.575 4.487 0.088 RESID 25 (R): C 174.979 174.979 173.880 1.099 RESID 25 (R): CA 55.085 55.085 55.487 -0.402 RESID 25 (R): CB 35.806 35.806 34.317 1.489 RESID 25 (R): H 8.626 8.626 8.408 0.218 RESID 26 (V): N 124.668 124.668 125.964 -1.296 RESID 26 (V): HA 4.132 4.132 3.988 0.144 RESID 26 (V): C 174.893 174.893 175.993 -1.100 RESID 26 (V): CA 64.085 64.085 63.438 0.646 RESID 26 (V): CB 30.450 30.450 30.266 0.184 RESID 26 (V): H 9.050 9.050 8.440 0.610 RESID 27 (V): N 123.136 123.136 123.347 -0.211 RESID 27 (V): HA 4.649 4.649 4.568 0.081 RESID 27 (V): C 174.747 174.747 173.953 0.794 RESID 27 (V): CA 59.232 59.232 59.043 0.189 RESID 27 (V): CB 36.205 36.205 35.056 1.149 RESID 27 (V): H 8.266 8.266 7.808 0.458 RESID 28 (S): N 116.564 116.564 116.394 0.170 RESID 28 (S): HA 4.535 4.535 4.906 -0.371 RESID 28 (S): CA 54.880 54.880 55.164 -0.284 RESID 28 (S): CB 64.922 64.922 64.464 0.458 RESID 28 (S): H 8.302 8.302 8.310 -0.008 RESID 29 (P): HA 4.774 4.774 4.661 0.113 RESID 29 (P): C 176.324 176.324 176.175 0.149 RESID 29 (P): CA 62.543 62.543 62.574 -0.031 RESID 29 (P): CB 34.561 34.561 32.335 2.226 RESID 30 (T): N 113.418 113.418 112.127 1.291 RESID 30 (T): HA 3.830 3.830 4.317 -0.487 RESID 30 (T): C 174.556 174.556 174.091 0.465 RESID 30 (T): CA 62.846 62.846 61.963 0.883 RESID 30 (T): CB 69.384 69.384 69.652 -0.268 RESID 30 (T): H 8.492 8.492 8.217 0.275 RESID 31 (G): N 109.224 109.224 109.530 -0.306 RESID 31 (G): C 174.722 174.722 173.383 1.339 RESID 31 (G): CA 44.844 44.844 43.440 1.404 RESID 31 (G): H 8.054 8.054 8.075 -0.021 RESID 32 (I): N 128.549 128.549 122.599 5.950 RESID 32 (I): HA 3.959 3.959 4.002 -0.043 RESID 32 (I): CA 61.251 61.251 62.152 -0.901 RESID 32 (I): CB 39.665 39.665 37.608 2.057 RESID 32 (I): H 8.820 8.820 8.213 0.607 RESID 33 (P): HA 4.777 4.777 4.581 0.196 RESID 33 (P): C 177.878 177.878 177.294 0.584 RESID 33 (P): CA 63.110 63.110 62.434 0.676 RESID 33 (P): CB 32.793 32.793 32.155 0.638 RESID 34 (A): N 123.151 123.151 126.153 -3.002 RESID 34 (A): HA 3.722 3.722 4.041 -0.319 RESID 34 (A): C 179.547 179.547 179.483 0.064 RESID 34 (A): CA 54.835 54.835 54.879 -0.044 RESID 34 (A): CB 19.974 19.974 18.553 1.421 RESID 34 (A): H 7.973 7.973 8.681 -0.708 RESID 35 (E): N 116.421 116.421 117.309 -0.888 RESID 35 (E): HA 4.022 4.022 4.127 -0.105 RESID 35 (E): C 176.479 176.479 176.385 0.094 RESID 35 (E): CA 58.966 58.966 58.172 0.794 RESID 35 (E): CB 28.642 28.642 29.092 -0.450 RESID 35 (E): H 9.247 9.247 8.607 0.640 RESID 36 (D): N 118.097 118.097 118.772 -0.675 RESID 36 (D): HA 4.955 4.955 4.883 0.072 RESID 36 (D): C 176.823 176.823 176.717 0.106 RESID 36 (D): CA 54.568 54.568 53.838 0.730 RESID 36 (D): CB 40.971 40.971 40.513 0.458 RESID 36 (D): H 8.146 8.146 8.296 -0.150 RESID 37 (I): N 121.429 121.429 122.739 -1.310 RESID 37 (I): HA 3.636 3.636 3.973 -0.337 RESID 37 (I): CA 68.859 68.859 67.490 1.369 RESID 37 (I): CB 35.859 35.859 36.433 -0.574 RESID 37 (I): H 7.520 7.520 7.907 -0.387 RESID 38 (P): HA 4.183 4.183 4.404 -0.221 RESID 38 (P): C 179.052 179.052 176.977 2.075 RESID 38 (P): CA 65.906 65.906 64.572 1.334 RESID 38 (P): CB 31.030 31.030 31.030 -0.000 RESID 39 (R): N 115.064 115.064 116.932 -1.868 RESID 39 (R): HA 4.237 4.237 4.386 -0.149 RESID 39 (R): C 176.002 176.002 177.844 -1.842 RESID 39 (R): CA 57.362 57.362 57.904 -0.542 RESID 39 (R): CB 30.510 30.510 31.467 -0.957 RESID 39 (R): H 7.367 7.367 7.991 -0.624 RESID 40 (L): N 118.158 118.158 118.565 -0.407 RESID 40 (L): HA 4.080 4.080 4.362 -0.282 RESID 40 (L): C 177.804 177.804 177.098 0.706 RESID 40 (L): CA 55.770 55.770 55.534 0.236 RESID 40 (L): CB 42.782 42.782 41.882 0.900 RESID 40 (L): H 7.782 7.782 8.313 -0.531 RESID 41 (I): N 115.608 115.608 118.382 -2.774 RESID 41 (I): HA 3.345 3.345 3.764 -0.419 RESID 41 (I): C 178.078 178.078 176.341 1.737 RESID 41 (I): CA 62.606 62.606 63.192 -0.586 RESID 41 (I): CB 36.606 36.606 36.577 0.029 RESID 41 (I): H 6.799 6.799 7.554 -0.755 RESID 42 (S): N 121.395 121.395 118.386 3.009 RESID 42 (S): HA 3.991 3.991 4.168 -0.177 RESID 42 (S): C 173.816 173.816 173.580 0.236 RESID 42 (S): CA 62.348 62.348 60.562 1.786 RESID 42 (S): CB 62.947 62.947 63.371 -0.424 RESID 42 (S): H 9.328 9.328 8.903 0.425 RESID 43 (M): N 123.672 123.672 120.701 2.971 RESID 43 (M): HA 4.449 4.449 4.609 -0.160 RESID 43 (M): C 175.128 175.128 175.865 -0.737 RESID 43 (M): CA 57.119 57.119 55.182 1.937 RESID 43 (M): CB 32.831 32.831 33.427 -0.596 RESID 43 (M): H 8.806 8.806 8.048 0.758 RESID 44 (Q): N 118.463 118.463 122.981 -4.518 RESID 44 (Q): HA 5.256 5.256 4.767 0.489 RESID 44 (Q): C 177.035 177.035 175.957 1.078 RESID 44 (Q): CA 54.304 54.304 55.232 -0.928 RESID 44 (Q): CB 32.083 32.083 30.034 2.049 RESID 44 (Q): H 8.947 8.947 8.765 0.182 RESID 45 (V): N 111.238 111.238 115.206 -3.968 RESID 45 (V): HA 5.297 5.297 4.579 0.718 RESID 45 (V): C 177.962 177.962 175.510 2.452 RESID 45 (V): CA 59.950 59.950 59.192 0.758 RESID 45 (V): CB 33.437 33.437 33.452 -0.015 RESID 45 (V): H 7.564 7.564 8.028 -0.464 RESID 46 (N): N 118.782 118.782 119.578 -0.796 RESID 46 (N): HA 4.716 4.716 4.811 -0.095 RESID 46 (N): C 174.812 174.812 174.738 0.074 RESID 46 (N): CA 51.680 51.680 52.023 -0.343 RESID 46 (N): CB 39.469 39.469 39.361 0.108 RESID 46 (N): H 8.556 8.556 8.366 0.190 RESID 47 (Q): N 112.810 112.810 117.109 -4.299 RESID 47 (Q): HA 4.549 4.549 4.275 0.274 RESID 47 (Q): C 172.365 172.365 173.855 -1.490 RESID 47 (Q): CA 53.013 53.013 54.811 -1.798 RESID 47 (Q): CB 32.841 32.841 32.242 0.599 RESID 47 (Q): H 7.663 7.663 7.750 -0.087 RESID 48 (V): N 118.841 118.841 124.555 -5.714 RESID 48 (V): HA 4.184 4.184 4.055 0.129 RESID 48 (V): C 176.865 176.865 175.271 1.594 RESID 48 (V): CA 62.932 62.932 63.981 -1.049 RESID 48 (V): CB 31.788 31.788 31.408 0.380 RESID 48 (V): H 8.407 8.407 8.479 -0.072 RESID 49 (V): N 130.600 130.600 128.986 1.614 RESID 49 (V): HA 4.547 4.547 4.605 -0.058 RESID 49 (V): CA 59.419 59.419 58.428 0.991 RESID 49 (V): CB 33.236 33.236 33.161 0.075 RESID 49 (V): H 9.165 9.165 9.101 0.064 RESID 50 (P): HA 4.227 4.227 4.597 -0.370 RESID 50 (P): C 176.512 176.512 176.096 0.416 RESID 50 (P): CA 62.220 62.220 61.428 0.792 RESID 50 (P): CB 32.282 32.282 32.540 -0.258 RESID 51 (M): N 123.146 123.146 119.217 3.929 RESID 51 (M): HA 3.322 3.322 4.045 -0.723 RESID 51 (M): C 176.953 176.953 177.899 -0.946 RESID 51 (M): CA 58.534 58.534 57.692 0.842 RESID 51 (M): CB 32.593 32.593 33.021 -0.428 RESID 51 (M): H 8.598 8.598 8.229 0.369 RESID 52 (G): N 114.707 114.707 113.192 1.515 RESID 52 (G): C 173.693 173.693 174.494 -0.801 RESID 52 (G): CA 45.046 45.046 45.822 -0.775 RESID 52 (G): H 8.852 8.852 9.190 -0.338 RESID 53 (T): N 119.372 119.372 119.632 -0.260 RESID 53 (T): HA 4.143 4.143 4.367 -0.224 RESID 53 (T): C 173.482 173.482 174.701 -1.219 RESID 53 (T): CA 63.363 63.363 62.691 0.672 RESID 53 (T): CB 69.448 69.448 68.765 0.683 RESID 53 (T): H 7.706 7.706 7.758 -0.052 RESID 54 (T): N 125.168 125.168 123.512 1.656 RESID 54 (T): HA 4.137 4.137 4.107 0.030 RESID 54 (T): C 173.018 173.018 173.878 -0.860 RESID 54 (T): CA 63.314 63.314 64.180 -0.866 RESID 54 (T): CB 68.846 68.846 69.425 -0.579 RESID 54 (T): H 8.914 8.914 8.601 0.313 RESID 55 (L): N 131.166 131.166 126.607 4.559 RESID 55 (L): HA 4.298 4.298 4.459 -0.161 RESID 55 (L): C 174.234 174.234 175.641 -1.407 RESID 55 (L): CA 55.132 55.132 54.229 0.903 RESID 55 (L): CB 42.317 42.317 42.191 0.126 RESID 55 (L): H 9.006 9.006 8.782 0.224 RESID 56 (M): N 126.627 126.627 123.073 3.554 RESID 56 (M): HA 5.043 5.043 4.853 0.190 RESID 56 (M): CA 51.058 51.058 52.497 -1.439 RESID 56 (M): CB 31.593 31.593 33.385 -1.792 RESID 56 (M): H 8.028 8.028 8.606 -0.578 RESID 57 (P): HA 3.695 3.695 3.477 0.218 RESID 57 (P): C 176.780 176.780 176.164 0.616 RESID 57 (P): CA 66.142 66.142 64.209 1.933 RESID 57 (P): CB 32.795 32.795 31.379 1.416 RESID 58 (D): N 110.360 110.360 115.144 -4.784 RESID 58 (D): HA 4.436 4.436 4.647 -0.211 RESID 58 (D): C 176.945 176.945 175.760 1.185 RESID 58 (D): CA 54.660 54.660 54.478 0.182 RESID 58 (D): CB 39.716 39.716 40.069 -0.353 RESID 58 (D): H 8.036 8.036 8.599 -0.563 RESID 59 (M): N 116.951 116.951 118.025 -1.074 RESID 59 (M): HA 4.642 4.642 4.857 -0.215 RESID 59 (M): C 174.817 174.817 174.593 0.224 RESID 59 (M): CA 56.757 56.757 55.507 1.250 RESID 59 (M): CB 33.587 33.587 34.939 -1.352 RESID 59 (M): H 8.066 8.066 7.395 0.671 RESID 60 (V): N 117.470 117.470 120.327 -2.857 RESID 60 (V): HA 4.351 4.351 4.420 -0.069 RESID 60 (V): C 176.067 176.067 175.165 0.902 RESID 60 (V): CA 61.229 61.229 60.730 0.499 RESID 60 (V): CB 33.146 33.146 34.561 -1.415 RESID 60 (V): H 7.109 7.109 7.236 -0.127 RESID 61 (K): N 128.839 128.839 127.675 1.164 RESID 61 (K): HA 4.122 4.122 4.404 -0.282 RESID 61 (K): C 177.652 177.652 177.069 0.583 RESID 61 (K): CA 58.146 58.146 56.359 1.787 RESID 61 (K): CB 32.336 32.336 33.473 -1.137 RESID 61 (K): H 9.069 9.069 8.416 0.653 RESID 62 (G): N 113.363 113.363 109.831 3.532 RESID 62 (G): C 174.621 174.621 174.549 0.072 RESID 62 (G): CA 45.506 45.506 46.291 -0.785 RESID 62 (G): H 9.094 9.094 8.594 0.500 RESID 63 (Y): N 120.959 120.959 119.635 1.324 RESID 63 (Y): HA 3.971 3.971 4.495 -0.524 RESID 63 (Y): C 174.228 174.228 174.715 -0.487 RESID 63 (Y): CA 60.374 60.374 58.210 2.164 RESID 63 (Y): CB 39.040 39.040 39.916 -0.876 RESID 63 (Y): H 7.564 7.564 7.463 0.101 RESID 64 (A): N 129.533 129.533 122.782 6.751 RESID 64 (A): HA 4.425 4.425 4.523 -0.098 RESID 64 (A): CA 49.480 49.480 50.840 -1.360 RESID 64 (A): CB 19.620 19.620 19.212 0.408 RESID 64 (A): H 7.546 7.546 6.624 0.922 RESID 65 (P): HA 4.250 4.250 4.501 -0.251 RESID 65 (P): C 175.380 175.380 176.868 -1.488 RESID 65 (P): CA 62.712 62.712 62.298 0.414 RESID 65 (P): CB 32.210 32.210 32.404 -0.194 N HA C CA CB H RESID 2 (Q): -2.756 -0.105 0.918 0.483 0.262 0.067 RESID 3 (E): -2.764 -0.250 1.886 0.950 1.097 0.188 RESID 4 (S): -2.387 0.335 -2.218 -0.683 1.304 0.610 RESID 5 (V): -0.911 -0.384 -1.685 -0.187 0.389 -0.282 RESID 6 (V): 0.237 0.244 0.365 -1.221 1.368 -0.221 RESID 7 (A): -2.900 0.051 0.736 0.793 0.406 0.101 RESID 8 (A): 1.606 0.030 -2.257 -1.867 0.073 0.843 RESID 9 (Q): -2.297 0.040 -2.206 -0.528 1.200 0.046 RESID 10 (L): -2.340 0.231 1.556 0.171 -0.906 0.066 RESID 11 (I): 5.376 -0.043 ----- 1.700 0.083 0.399 RESID 12 (P): ----- -0.145 0.188 0.597 0.245 ----- RESID 13 (I): 1.501 -0.268 -2.245 0.636 0.483 -0.210 RESID 14 (N): -5.281 0.067 -0.055 0.491 0.352 -1.522 RESID 15 (T): 1.906 -0.481 -0.821 2.833 -0.982 -0.230 RESID 16 (A): -2.989 0.098 -0.472 -1.612 0.175 -0.228 RESID 17 (L): -1.727 0.198 1.545 0.595 -0.024 0.679 RESID 18 (T): 1.491 0.166 0.328 -0.807 -0.612 -0.034 RESID 19 (L): -1.115 -0.424 1.986 1.652 0.941 0.180 RESID 20 (V): -1.701 -0.097 1.085 -0.511 -0.255 -0.343 RESID 21 (M): -0.876 -0.690 0.646 2.639 -1.507 -0.455 RESID 22 (M): -0.414 -0.014 -1.051 0.693 0.279 0.503 RESID 23 (T): 4.967 0.144 -0.083 -1.470 -1.025 0.726 RESID 24 (T): -1.670 0.541 0.298 -0.777 0.253 -0.166 RESID 25 (R): -5.077 0.088 1.099 -0.402 1.489 0.218 RESID 26 (V): -1.296 0.144 -1.100 0.646 0.184 0.610 RESID 27 (V): -0.211 0.081 0.794 0.189 1.149 0.458 RESID 28 (S): 0.170 -0.371 ----- -0.284 0.458 -0.008 RESID 29 (P): ----- 0.113 0.149 -0.031 2.226 ----- RESID 30 (T): 1.291 -0.487 0.465 0.883 -0.268 0.275 RESID 31 (G): -0.306 ----- 1.339 1.404 ----- -0.021 RESID 32 (I): 5.950 -0.043 ----- -0.901 2.057 0.607 RESID 33 (P): ----- 0.196 0.584 0.676 0.638 ----- RESID 34 (A): -3.002 -0.319 0.064 -0.044 1.421 -0.708 RESID 35 (E): -0.888 -0.105 0.094 0.794 -0.450 0.640 RESID 36 (D): -0.675 0.072 0.106 0.730 0.458 -0.150 RESID 37 (I): -1.310 -0.337 ----- 1.369 -0.574 -0.387 RESID 38 (P): ----- -0.221 2.075 1.334 -0.000 ----- RESID 39 (R): -1.868 -0.149 -1.842 -0.542 -0.957 -0.624 RESID 40 (L): -0.407 -0.282 0.706 0.236 0.900 -0.531 RESID 41 (I): -2.774 -0.419 1.737 -0.586 0.029 -0.755 RESID 42 (S): 3.009 -0.177 0.236 1.786 -0.424 0.425 RESID 43 (M): 2.971 -0.160 -0.737 1.937 -0.596 0.758 RESID 44 (Q): -4.518 0.489 1.078 -0.928 2.049 0.182 RESID 45 (V): -3.968 0.718 2.452 0.758 -0.015 -0.464 RESID 46 (N): -0.796 -0.095 0.074 -0.343 0.108 0.190 RESID 47 (Q): -4.299 0.274 -1.490 -1.798 0.599 -0.087 RESID 48 (V): -5.714 0.129 1.594 -1.049 0.380 -0.072 RESID 49 (V): 1.614 -0.058 ----- 0.991 0.075 0.064 RESID 50 (P): ----- -0.370 0.416 0.792 -0.258 ----- RESID 51 (M): 3.929 -0.723 -0.946 0.842 -0.428 0.369 RESID 52 (G): 1.515 ----- -0.801 -0.775 ----- -0.338 RESID 53 (T): -0.260 -0.224 -1.219 0.672 0.683 -0.052 RESID 54 (T): 1.656 0.030 -0.860 -0.866 -0.579 0.313 RESID 55 (L): 4.559 -0.161 -1.407 0.903 0.126 0.224 RESID 56 (M): 3.554 0.190 ----- -1.439 -1.792 -0.578 RESID 57 (P): ----- 0.218 0.616 1.933 1.416 ----- RESID 58 (D): -4.784 -0.211 1.185 0.182 -0.353 -0.563 RESID 59 (M): -1.074 -0.215 0.224 1.250 -1.352 0.671 RESID 60 (V): -2.857 -0.069 0.902 0.499 -1.415 -0.127 RESID 61 (K): 1.164 -0.282 0.583 1.787 -1.137 0.653 RESID 62 (G): 3.532 ----- 0.072 -0.785 ----- 0.500 RESID 63 (Y): 1.324 -0.524 -0.487 2.164 -0.876 0.101 RESID 64 (A): 6.751 -0.098 ----- -1.360 0.408 0.922 RESID 65 (P): ----- -0.251 -1.488 0.414 -0.194 ----- DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 57 Average Difference: 0.318 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 68 Average Difference: 0.061 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 58 Average Difference: -0.079 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 65 Average Difference: -0.271 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 62 Average Difference: -0.133 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 57 Average Difference: -0.060 +/- 0.478 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.863 -0.160 RESID 1 (N): C 174.258 174.258 174.224 0.034 RESID 1 (N): CA 53.192 53.192 52.712 0.480 RESID 1 (N): CB 38.954 38.954 39.482 -0.528 RESID 2 (Q): N 120.041 120.041 123.052 -3.011 RESID 2 (Q): HA 4.323 4.323 4.216 0.107 RESID 2 (Q): C 176.004 176.004 175.549 0.455 RESID 2 (Q): CA 55.835 55.835 55.963 -0.128 RESID 2 (Q): CB 29.640 29.640 29.070 0.570 RESID 2 (Q): H 8.597 8.597 8.637 -0.040 RESID 3 (E): N 124.166 124.166 127.187 -3.021 RESID 3 (E): HA 4.294 4.294 4.502 -0.208 RESID 3 (E): C 177.305 177.305 175.311 1.994 RESID 3 (E): CA 56.597 56.597 55.602 0.994 RESID 3 (E): CB 32.196 32.196 31.152 1.044 RESID 3 (E): H 9.025 9.025 8.727 0.298 RESID 4 (S): N 118.222 118.222 120.543 -2.321 RESID 4 (S): HA 5.412 5.412 5.064 0.348 RESID 4 (S): C 171.713 171.713 173.878 -2.165 RESID 4 (S): CA 57.271 57.271 57.898 -0.627 RESID 4 (S): CB 66.319 66.319 65.030 1.289 RESID 4 (S): H 8.925 8.925 8.151 0.774 RESID 5 (V): N 122.304 122.304 123.712 -1.408 RESID 5 (V): HA 4.156 4.156 4.508 -0.352 RESID 5 (V): C 174.325 174.325 175.817 -1.492 RESID 5 (V): CA 63.408 63.408 63.338 0.070 RESID 5 (V): CB 31.916 31.916 31.457 0.459 RESID 5 (V): H 8.506 8.506 8.777 -0.271 RESID 6 (V): N 126.068 126.068 125.564 0.504 RESID 6 (V): HA 4.512 4.512 4.291 0.221 RESID 6 (V): C 174.958 174.958 174.697 0.261 RESID 6 (V): CA 59.365 59.365 60.221 -0.856 RESID 6 (V): CB 36.189 36.189 35.075 1.114 RESID 6 (V): H 8.637 8.637 8.364 0.273 RESID 7 (A): N 126.887 126.887 128.920 -2.033 RESID 7 (A): HA 4.441 4.441 4.296 0.145 RESID 7 (A): C 178.642 178.642 177.850 0.792 RESID 7 (A): CA 53.079 53.079 52.550 0.529 RESID 7 (A): CB 19.055 19.055 18.569 0.486 RESID 7 (A): H 8.318 8.318 8.212 0.106 RESID 8 (A): N 129.962 129.962 127.759 2.203 RESID 8 (A): HA 4.162 4.162 4.143 0.019 RESID 8 (A): C 174.975 174.975 176.960 -1.985 RESID 8 (A): CA 52.229 52.229 54.069 -1.840 RESID 8 (A): CB 19.350 19.350 19.270 0.080 RESID 8 (A): H 9.248 9.248 8.345 0.903 RESID 9 (Q): N 111.285 111.285 112.516 -1.231 RESID 9 (Q): HA 4.510 4.510 4.393 0.117 RESID 9 (Q): C 172.373 172.373 174.293 -1.920 RESID 9 (Q): CA 52.613 52.613 53.938 -1.325 RESID 9 (Q): CB 32.673 32.673 30.527 2.146 RESID 9 (Q): H 7.709 7.709 7.453 0.256 RESID 10 (L): N 120.553 120.553 122.073 -1.520 RESID 10 (L): HA 4.541 4.541 4.280 0.261 RESID 10 (L): C 177.120 177.120 175.623 1.497 RESID 10 (L): CA 56.329 56.329 56.123 0.206 RESID 10 (L): CB 41.176 41.176 42.184 -1.008 RESID 10 (L): H 8.501 8.501 8.401 0.100 RESID 11 (I): N 132.775 132.775 127.119 5.656 RESID 11 (I): HA 4.604 4.604 4.643 -0.039 RESID 11 (I): CA 59.247 59.247 57.558 1.689 RESID 11 (I): CB 39.630 39.630 39.817 -0.187 RESID 11 (I): H 9.329 9.329 8.894 0.435 RESID 12 (P): HA 4.392 4.392 4.531 -0.139 RESID 12 (P): C 176.644 176.644 176.246 0.398 RESID 12 (P): CA 61.904 61.904 61.304 0.600 RESID 12 (P): CB 32.576 32.576 32.424 0.152 RESID 13 (I): N 121.774 121.774 120.460 1.314 RESID 13 (I): HA 3.380 3.380 3.603 -0.223 RESID 13 (I): C 173.621 173.621 175.773 -2.152 RESID 13 (I): CA 63.705 63.705 62.791 0.915 RESID 13 (I): CB 38.836 38.836 38.449 0.387 RESID 13 (I): H 7.938 7.938 8.157 -0.219 RESID 14 (N): N 117.013 117.013 121.394 -4.381 RESID 14 (N): HA 4.565 4.565 4.397 0.168 RESID 14 (N): C 173.943 173.943 173.826 0.117 RESID 14 (N): CA 55.344 55.344 54.844 0.500 RESID 14 (N): CB 37.014 37.014 36.040 0.974 RESID 14 (N): H 7.240 7.240 8.797 -1.557 RESID 15 (T): N 116.580 116.580 115.749 0.831 RESID 15 (T): HA 3.966 3.966 4.419 -0.453 RESID 15 (T): C 172.956 172.956 173.818 -0.862 RESID 15 (T): CA 64.332 64.332 61.513 2.819 RESID 15 (T): CB 69.532 69.532 70.035 -0.503 RESID 15 (T): H 7.313 7.313 7.471 -0.158 RESID 16 (A): N 128.035 128.035 131.619 -3.584 RESID 16 (A): HA 4.246 4.246 4.177 0.069 RESID 16 (A): C 176.643 176.643 176.733 -0.090 RESID 16 (A): CA 50.750 50.750 52.318 -1.568 RESID 16 (A): CB 18.653 18.653 18.486 0.167 RESID 16 (A): H 8.545 8.545 8.679 -0.134 RESID 17 (L): N 125.094 125.094 125.675 -0.581 RESID 17 (L): HA 4.505 4.505 4.243 0.262 RESID 17 (L): C 178.848 178.848 176.861 1.987 RESID 17 (L): CA 56.127 56.127 55.816 0.310 RESID 17 (L): CB 42.573 42.573 42.549 0.024 RESID 17 (L): H 9.114 9.114 8.274 0.840 RESID 18 (T): N 113.568 113.568 112.481 1.087 RESID 18 (T): HA 4.623 4.623 4.564 0.059 RESID 18 (T): C 175.028 175.028 175.123 -0.095 RESID 18 (T): CA 58.935 58.935 60.141 -1.206 RESID 18 (T): CB 71.185 71.185 70.925 0.260 RESID 18 (T): H 7.980 7.980 8.075 -0.095 RESID 19 (L): N 121.118 121.118 121.528 -0.410 RESID 19 (L): HA 3.817 3.817 4.300 -0.483 RESID 19 (L): C 179.309 179.309 176.565 2.744 RESID 19 (L): CA 58.710 58.710 56.617 2.093 RESID 19 (L): CB 42.213 42.213 41.772 0.442 RESID 19 (L): H 8.882 8.882 8.534 0.348 RESID 20 (V): N 110.454 110.454 110.905 -0.451 RESID 20 (V): HA 4.021 4.021 4.116 -0.095 RESID 20 (V): C 176.778 176.778 175.699 1.079 RESID 20 (V): CA 63.377 63.377 62.988 0.389 RESID 20 (V): CB 31.558 31.558 31.719 -0.161 RESID 20 (V): H 7.528 7.528 7.754 -0.226 RESID 21 (M): N 116.848 116.848 117.874 -1.026 RESID 21 (M): HA 3.940 3.940 4.594 -0.654 RESID 21 (M): C 175.514 175.514 175.181 0.333 RESID 21 (M): CA 57.965 57.965 55.685 2.280 RESID 21 (M): CB 32.889 32.889 34.725 -1.836 RESID 21 (M): H 7.518 7.518 7.919 -0.401 RESID 22 (M): N 116.986 116.986 117.372 -0.386 RESID 22 (M): HA 4.893 4.893 4.874 0.019 RESID 22 (M): C 173.981 173.981 174.839 -0.858 RESID 22 (M): CA 55.373 55.373 54.702 0.671 RESID 22 (M): CB 37.383 37.383 37.053 0.330 RESID 22 (M): H 7.709 7.709 7.376 0.333 RESID 23 (T): N 118.163 118.163 112.944 5.219 RESID 23 (T): HA 4.788 4.788 4.581 0.207 RESID 23 (T): C 172.307 172.307 172.463 -0.156 RESID 23 (T): CA 58.678 58.678 60.161 -1.483 RESID 23 (T): CB 69.836 69.836 70.480 -0.644 RESID 23 (T): H 9.041 9.041 8.316 0.725 RESID 24 (T): N 111.374 111.374 113.246 -1.872 RESID 24 (T): HA 5.691 5.691 5.053 0.638 RESID 24 (T): C 174.035 174.035 173.635 0.400 RESID 24 (T): CA 58.843 58.843 59.964 -1.121 RESID 24 (T): CB 71.456 71.456 71.041 0.415 RESID 24 (T): H 8.139 8.139 8.288 -0.149 RESID 25 (R): N 119.402 119.402 123.143 -3.741 RESID 25 (R): HA 4.575 4.575 4.428 0.147 RESID 25 (R): C 174.979 174.979 173.709 1.270 RESID 25 (R): CA 55.085 55.085 55.473 -0.388 RESID 25 (R): CB 35.806 35.806 33.713 2.093 RESID 25 (R): H 8.626 8.626 8.365 0.261 RESID 26 (V): N 124.668 124.668 125.345 -0.677 RESID 26 (V): HA 4.132 4.132 4.053 0.079 RESID 26 (V): C 174.893 174.893 176.335 -1.442 RESID 26 (V): CA 64.085 64.085 62.841 1.244 RESID 26 (V): CB 30.450 30.450 29.934 0.516 RESID 26 (V): H 9.050 9.050 8.418 0.632 RESID 27 (V): N 123.136 123.136 122.186 0.950 RESID 27 (V): HA 4.649 4.649 4.600 0.049 RESID 27 (V): C 174.747 174.747 173.988 0.759 RESID 27 (V): CA 59.232 59.232 59.403 -0.171 RESID 27 (V): CB 36.205 36.205 34.670 1.535 RESID 27 (V): H 8.266 8.266 7.776 0.490 RESID 28 (S): N 116.564 116.564 115.708 0.856 RESID 28 (S): HA 4.535 4.535 4.938 -0.403 RESID 28 (S): CA 54.880 54.880 55.384 -0.504 RESID 28 (S): CB 64.922 64.922 64.720 0.202 RESID 28 (S): H 8.302 8.302 8.376 -0.074 RESID 29 (P): HA 4.774 4.774 4.691 0.083 RESID 29 (P): C 176.324 176.324 176.061 0.263 RESID 29 (P): CA 62.543 62.543 62.655 -0.112 RESID 29 (P): CB 34.561 34.561 32.489 2.072 RESID 30 (T): N 113.418 113.418 111.552 1.866 RESID 30 (T): HA 3.830 3.830 4.333 -0.503 RESID 30 (T): C 174.556 174.556 174.394 0.162 RESID 30 (T): CA 62.846 62.846 62.137 0.709 RESID 30 (T): CB 69.384 69.384 69.862 -0.478 RESID 30 (T): H 8.492 8.492 8.116 0.376 RESID 31 (G): N 109.224 109.224 109.896 -0.672 RESID 31 (G): C 174.722 174.722 173.408 1.314 RESID 31 (G): CA 44.844 44.844 43.878 0.966 RESID 31 (G): H 8.054 8.054 8.093 -0.039 RESID 32 (I): N 128.549 128.549 122.609 5.940 RESID 32 (I): HA 3.959 3.959 4.030 -0.071 RESID 32 (I): CA 61.251 61.251 62.158 -0.907 RESID 32 (I): CB 39.665 39.665 37.594 2.071 RESID 32 (I): H 8.820 8.820 8.270 0.550 RESID 33 (P): HA 4.777 4.777 4.569 0.208 RESID 33 (P): C 177.878 177.878 177.236 0.642 RESID 33 (P): CA 63.110 63.110 62.450 0.660 RESID 33 (P): CB 32.793 32.793 32.121 0.672 RESID 34 (A): N 123.151 123.151 126.146 -2.995 RESID 34 (A): HA 3.722 3.722 4.043 -0.321 RESID 34 (A): C 179.547 179.547 179.452 0.095 RESID 34 (A): CA 54.835 54.835 54.795 0.040 RESID 34 (A): CB 19.974 19.974 18.547 1.427 RESID 34 (A): H 7.973 7.973 8.539 -0.566 RESID 35 (E): N 116.421 116.421 117.224 -0.803 RESID 35 (E): HA 4.022 4.022 4.149 -0.127 RESID 35 (E): C 176.479 176.479 176.304 0.175 RESID 35 (E): CA 58.966 58.966 58.093 0.873 RESID 35 (E): CB 28.642 28.642 29.147 -0.505 RESID 35 (E): H 9.247 9.247 8.557 0.690 RESID 36 (D): N 118.097 118.097 118.864 -0.767 RESID 36 (D): HA 4.955 4.955 4.886 0.069 RESID 36 (D): C 176.823 176.823 176.679 0.144 RESID 36 (D): CA 54.568 54.568 53.855 0.713 RESID 36 (D): CB 40.971 40.971 40.564 0.407 RESID 36 (D): H 8.146 8.146 8.322 -0.176 RESID 37 (I): N 121.429 121.429 122.696 -1.267 RESID 37 (I): HA 3.636 3.636 3.945 -0.309 RESID 37 (I): CA 68.859 68.859 67.546 1.312 RESID 37 (I): CB 35.859 35.859 36.350 -0.491 RESID 37 (I): H 7.520 7.520 7.694 -0.174 RESID 38 (P): HA 4.183 4.183 4.398 -0.215 RESID 38 (P): C 179.052 179.052 177.128 1.924 RESID 38 (P): CA 65.906 65.906 64.716 1.190 RESID 38 (P): CB 31.030 31.030 31.123 -0.093 RESID 39 (R): N 115.064 115.064 116.789 -1.725 RESID 39 (R): HA 4.237 4.237 4.318 -0.081 RESID 39 (R): C 176.002 176.002 177.883 -1.881 RESID 39 (R): CA 57.362 57.362 58.242 -0.880 RESID 39 (R): CB 30.510 30.510 31.165 -0.655 RESID 39 (R): H 7.367 7.367 7.973 -0.606 RESID 40 (L): N 118.158 118.158 118.213 -0.055 RESID 40 (L): HA 4.080 4.080 4.386 -0.306 RESID 40 (L): C 177.804 177.804 177.170 0.634 RESID 40 (L): CA 55.770 55.770 55.278 0.492 RESID 40 (L): CB 42.782 42.782 41.827 0.956 RESID 40 (L): H 7.782 7.782 8.328 -0.546 RESID 41 (I): N 115.608 115.608 119.149 -3.541 RESID 41 (I): HA 3.345 3.345 3.741 -0.396 RESID 41 (I): C 178.078 178.078 176.100 1.978 RESID 41 (I): CA 62.606 62.606 63.414 -0.808 RESID 41 (I): CB 36.606 36.606 36.795 -0.189 RESID 41 (I): H 6.799 6.799 7.582 -0.783 RESID 42 (S): N 121.395 121.395 116.156 5.239 RESID 42 (S): HA 3.991 3.991 4.131 -0.140 RESID 42 (S): C 173.816 173.816 173.641 0.175 RESID 42 (S): CA 62.348 62.348 60.727 1.621 RESID 42 (S): CB 62.947 62.947 62.671 0.276 RESID 42 (S): H 9.328 9.328 9.098 0.230 RESID 43 (M): N 123.672 123.672 121.370 2.302 RESID 43 (M): HA 4.449 4.449 4.602 -0.153 RESID 43 (M): C 175.128 175.128 175.943 -0.815 RESID 43 (M): CA 57.119 57.119 55.066 2.053 RESID 43 (M): CB 32.831 32.831 33.219 -0.388 RESID 43 (M): H 8.806 8.806 8.078 0.728 RESID 44 (Q): N 118.463 118.463 123.254 -4.791 RESID 44 (Q): HA 5.256 5.256 4.637 0.619 RESID 44 (Q): C 177.035 177.035 175.726 1.309 RESID 44 (Q): CA 54.304 54.304 55.937 -1.633 RESID 44 (Q): CB 32.083 32.083 29.748 2.335 RESID 44 (Q): H 8.947 8.947 8.740 0.207 RESID 45 (V): N 111.238 111.238 113.253 -2.015 RESID 45 (V): HA 5.297 5.297 4.600 0.697 RESID 45 (V): C 177.962 177.962 175.535 2.427 RESID 45 (V): CA 59.950 59.950 58.892 1.058 RESID 45 (V): CB 33.437 33.437 34.496 -1.060 RESID 45 (V): H 7.564 7.564 7.962 -0.398 RESID 46 (N): N 118.782 118.782 119.525 -0.743 RESID 46 (N): HA 4.716 4.716 4.807 -0.091 RESID 46 (N): C 174.812 174.812 174.974 -0.162 RESID 46 (N): CA 51.680 51.680 52.143 -0.463 RESID 46 (N): CB 39.469 39.469 39.316 0.153 RESID 46 (N): H 8.556 8.556 8.198 0.358 RESID 47 (Q): N 112.810 112.810 117.003 -4.193 RESID 47 (Q): HA 4.549 4.549 4.266 0.283 RESID 47 (Q): C 172.365 172.365 173.908 -1.543 RESID 47 (Q): CA 53.013 53.013 55.041 -2.028 RESID 47 (Q): CB 32.841 32.841 32.086 0.755 RESID 47 (Q): H 7.663 7.663 7.652 0.011 RESID 48 (V): N 118.841 118.841 124.244 -5.403 RESID 48 (V): HA 4.184 4.184 4.049 0.135 RESID 48 (V): C 176.865 176.865 175.623 1.242 RESID 48 (V): CA 62.932 62.932 63.895 -0.963 RESID 48 (V): CB 31.788 31.788 31.558 0.230 RESID 48 (V): H 8.407 8.407 8.488 -0.081 RESID 49 (V): N 130.600 130.600 128.995 1.605 RESID 49 (V): HA 4.547 4.547 4.530 0.017 RESID 49 (V): CA 59.419 59.419 59.158 0.261 RESID 49 (V): CB 33.236 33.236 33.401 -0.165 RESID 49 (V): H 9.165 9.165 9.080 0.085 RESID 50 (P): HA 4.227 4.227 4.468 -0.241 RESID 50 (P): C 176.512 176.512 176.113 0.399 RESID 50 (P): CA 62.220 62.220 61.638 0.582 RESID 50 (P): CB 32.282 32.282 32.524 -0.242 RESID 51 (M): N 123.146 123.146 118.497 4.649 RESID 51 (M): HA 3.322 3.322 4.120 -0.798 RESID 51 (M): C 176.953 176.953 177.771 -0.818 RESID 51 (M): CA 58.534 58.534 57.413 1.121 RESID 51 (M): CB 32.593 32.593 33.198 -0.605 RESID 51 (M): H 8.598 8.598 8.245 0.353 RESID 52 (G): N 114.707 114.707 113.780 0.927 RESID 52 (G): C 173.693 173.693 174.445 -0.752 RESID 52 (G): CA 45.046 45.046 45.745 -0.699 RESID 52 (G): H 8.852 8.852 9.065 -0.213 RESID 53 (T): N 119.372 119.372 119.989 -0.617 RESID 53 (T): HA 4.143 4.143 4.309 -0.166 RESID 53 (T): C 173.482 173.482 174.693 -1.211 RESID 53 (T): CA 63.363 63.363 63.065 0.298 RESID 53 (T): CB 69.448 69.448 68.840 0.608 RESID 53 (T): H 7.706 7.706 7.572 0.134 RESID 54 (T): N 125.168 125.168 123.565 1.603 RESID 54 (T): HA 4.137 4.137 3.979 0.158 RESID 54 (T): C 173.018 173.018 173.810 -0.792 RESID 54 (T): CA 63.314 63.314 64.206 -0.892 RESID 54 (T): CB 68.846 68.846 69.442 -0.596 RESID 54 (T): H 8.914 8.914 8.655 0.259 RESID 55 (L): N 131.166 131.166 126.841 4.325 RESID 55 (L): HA 4.298 4.298 4.516 -0.218 RESID 55 (L): C 174.234 174.234 175.368 -1.134 RESID 55 (L): CA 55.132 55.132 53.693 1.439 RESID 55 (L): CB 42.317 42.317 42.284 0.033 RESID 55 (L): H 9.006 9.006 8.809 0.197 RESID 56 (M): N 126.627 126.627 124.311 2.316 RESID 56 (M): HA 5.043 5.043 4.846 0.197 RESID 56 (M): CA 51.058 51.058 52.320 -1.262 RESID 56 (M): CB 31.593 31.593 32.526 -0.933 RESID 56 (M): H 8.028 8.028 8.696 -0.668 RESID 57 (P): HA 3.695 3.695 3.466 0.229 RESID 57 (P): C 176.780 176.780 176.216 0.564 RESID 57 (P): CA 66.142 66.142 64.219 1.923 RESID 57 (P): CB 32.795 32.795 31.255 1.540 RESID 58 (D): N 110.360 110.360 113.939 -3.579 RESID 58 (D): HA 4.436 4.436 4.606 -0.170 RESID 58 (D): C 176.945 176.945 175.924 1.021 RESID 58 (D): CA 54.660 54.660 54.498 0.162 RESID 58 (D): CB 39.716 39.716 40.196 -0.480 RESID 58 (D): H 8.036 8.036 8.578 -0.542 RESID 59 (M): N 116.951 116.951 118.442 -1.491 RESID 59 (M): HA 4.642 4.642 4.831 -0.189 RESID 59 (M): C 174.817 174.817 174.551 0.266 RESID 59 (M): CA 56.757 56.757 55.412 1.345 RESID 59 (M): CB 33.587 33.587 34.349 -0.762 RESID 59 (M): H 8.066 8.066 7.336 0.730 RESID 60 (V): N 117.470 117.470 120.252 -2.782 RESID 60 (V): HA 4.351 4.351 4.502 -0.151 RESID 60 (V): C 176.067 176.067 175.213 0.854 RESID 60 (V): CA 61.229 61.229 59.719 1.510 RESID 60 (V): CB 33.146 33.146 33.913 -0.767 RESID 60 (V): H 7.109 7.109 7.247 -0.138 RESID 61 (K): N 128.839 128.839 128.606 0.233 RESID 61 (K): HA 4.122 4.122 4.333 -0.211 RESID 61 (K): C 177.652 177.652 177.039 0.613 RESID 61 (K): CA 58.146 58.146 56.736 1.410 RESID 61 (K): CB 32.336 32.336 33.325 -0.989 RESID 61 (K): H 9.069 9.069 8.354 0.715 RESID 62 (G): N 113.363 113.363 111.226 2.137 RESID 62 (G): C 174.621 174.621 174.433 0.188 RESID 62 (G): CA 45.506 45.506 45.580 -0.074 RESID 62 (G): H 9.094 9.094 8.678 0.416 RESID 63 (Y): N 120.959 120.959 119.507 1.452 RESID 63 (Y): HA 3.971 3.971 4.536 -0.565 RESID 63 (Y): C 174.228 174.228 174.647 -0.419 RESID 63 (Y): CA 60.374 60.374 58.069 2.305 RESID 63 (Y): CB 39.040 39.040 39.978 -0.938 RESID 63 (Y): H 7.564 7.564 7.410 0.154 RESID 64 (A): N 129.533 129.533 122.824 6.709 RESID 64 (A): HA 4.425 4.425 4.489 -0.064 RESID 64 (A): CA 49.480 49.480 50.840 -1.360 RESID 64 (A): CB 19.620 19.620 18.981 0.639 RESID 64 (A): H 7.546 7.546 6.680 0.866 RESID 65 (P): HA 4.250 4.250 4.452 -0.202 RESID 65 (P): C 175.380 175.380 176.222 -0.842 RESID 65 (P): CA 62.712 62.712 62.498 0.214 RESID 65 (P): CB 32.210 32.210 32.417 -0.207 N HA C CA CB H RESID 2 (Q): -3.011 0.107 0.455 -0.128 0.570 -0.040 RESID 3 (E): -3.021 -0.208 1.994 0.994 1.044 0.298 RESID 4 (S): -2.321 0.348 -2.165 -0.627 1.289 0.774 RESID 5 (V): -1.408 -0.352 -1.492 0.070 0.459 -0.271 RESID 6 (V): 0.504 0.221 0.261 -0.856 1.114 0.273 RESID 7 (A): -2.033 0.145 0.792 0.529 0.486 0.106 RESID 8 (A): 2.203 0.019 -1.985 -1.840 0.080 0.903 RESID 9 (Q): -1.231 0.117 -1.920 -1.325 2.146 0.256 RESID 10 (L): -1.520 0.261 1.497 0.206 -1.008 0.100 RESID 11 (I): 5.656 -0.039 ----- 1.689 -0.187 0.435 RESID 12 (P): ----- -0.139 0.398 0.600 0.152 ----- RESID 13 (I): 1.314 -0.223 -2.152 0.915 0.387 -0.219 RESID 14 (N): -4.381 0.168 0.117 0.500 0.974 -1.557 RESID 15 (T): 0.831 -0.453 -0.862 2.819 -0.503 -0.158 RESID 16 (A): -3.584 0.069 -0.090 -1.568 0.167 -0.134 RESID 17 (L): -0.581 0.262 1.987 0.310 0.024 0.840 RESID 18 (T): 1.087 0.059 -0.095 -1.206 0.260 -0.095 RESID 19 (L): -0.410 -0.483 2.744 2.093 0.442 0.348 RESID 20 (V): -0.451 -0.095 1.079 0.389 -0.161 -0.226 RESID 21 (M): -1.026 -0.654 0.333 2.280 -1.836 -0.401 RESID 22 (M): -0.386 0.019 -0.858 0.671 0.330 0.333 RESID 23 (T): 5.219 0.207 -0.156 -1.483 -0.644 0.725 RESID 24 (T): -1.872 0.638 0.400 -1.121 0.415 -0.149 RESID 25 (R): -3.741 0.147 1.270 -0.388 2.093 0.261 RESID 26 (V): -0.677 0.079 -1.442 1.244 0.516 0.632 RESID 27 (V): 0.950 0.049 0.759 -0.171 1.535 0.490 RESID 28 (S): 0.856 -0.403 ----- -0.504 0.202 -0.074 RESID 29 (P): ----- 0.083 0.263 -0.112 2.072 ----- RESID 30 (T): 1.866 -0.503 0.162 0.709 -0.478 0.376 RESID 31 (G): -0.672 ----- 1.314 0.966 ----- -0.039 RESID 32 (I): 5.940 -0.071 ----- -0.907 2.071 0.550 RESID 33 (P): ----- 0.208 0.642 0.660 0.672 ----- RESID 34 (A): -2.995 -0.321 0.095 0.040 1.427 -0.566 RESID 35 (E): -0.803 -0.127 0.175 0.873 -0.505 0.690 RESID 36 (D): -0.767 0.069 0.144 0.713 0.407 -0.176 RESID 37 (I): -1.267 -0.309 ----- 1.312 -0.491 -0.174 RESID 38 (P): ----- -0.215 1.924 1.190 -0.093 ----- RESID 39 (R): -1.725 -0.081 -1.881 -0.880 -0.655 -0.606 RESID 40 (L): -0.055 -0.306 0.634 0.492 0.956 -0.546 RESID 41 (I): -3.541 -0.396 1.978 -0.808 -0.189 -0.783 RESID 42 (S): 5.239 -0.140 0.175 1.621 0.276 0.230 RESID 43 (M): 2.302 -0.153 -0.815 2.053 -0.388 0.728 RESID 44 (Q): -4.791 0.619 1.309 -1.633 2.335 0.207 RESID 45 (V): -2.015 0.697 2.427 1.058 -1.060 -0.398 RESID 46 (N): -0.743 -0.091 -0.162 -0.463 0.153 0.358 RESID 47 (Q): -4.193 0.283 -1.543 -2.028 0.755 0.011 RESID 48 (V): -5.403 0.135 1.242 -0.963 0.230 -0.081 RESID 49 (V): 1.605 0.017 ----- 0.261 -0.165 0.085 RESID 50 (P): ----- -0.241 0.399 0.582 -0.242 ----- RESID 51 (M): 4.649 -0.798 -0.818 1.121 -0.605 0.353 RESID 52 (G): 0.927 ----- -0.752 -0.699 ----- -0.213 RESID 53 (T): -0.617 -0.166 -1.211 0.298 0.608 0.134 RESID 54 (T): 1.603 0.158 -0.792 -0.892 -0.596 0.259 RESID 55 (L): 4.325 -0.218 -1.134 1.439 0.033 0.197 RESID 56 (M): 2.316 0.197 ----- -1.262 -0.933 -0.668 RESID 57 (P): ----- 0.229 0.564 1.923 1.540 ----- RESID 58 (D): -3.579 -0.170 1.021 0.162 -0.480 -0.542 RESID 59 (M): -1.491 -0.189 0.266 1.345 -0.762 0.730 RESID 60 (V): -2.782 -0.151 0.854 1.510 -0.767 -0.138 RESID 61 (K): 0.233 -0.211 0.613 1.410 -0.989 0.715 RESID 62 (G): 2.137 ----- 0.188 -0.074 ----- 0.416 RESID 63 (Y): 1.452 -0.565 -0.419 2.305 -0.938 0.154 RESID 64 (A): 6.709 -0.064 ----- -1.360 0.639 0.866 RESID 65 (P): ----- -0.202 -0.842 0.214 -0.207 ----- DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 57 Average Difference: 0.161 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 68 Average Difference: 0.043 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 58 Average Difference: -0.119 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 65 Average Difference: -0.258 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 62 Average Difference: -0.217 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 57 Average Difference: -0.098 +/- 0.479 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.845 -0.142 RESID 1 (N): C 174.258 174.258 173.320 0.938 RESID 1 (N): CA 53.192 53.192 52.831 0.361 RESID 1 (N): CB 38.954 38.954 40.895 -1.941 RESID 2 (Q): N 120.041 120.041 123.051 -3.010 RESID 2 (Q): HA 4.323 4.323 4.298 0.025 RESID 2 (Q): C 176.004 176.004 175.262 0.742 RESID 2 (Q): CA 55.835 55.835 55.617 0.217 RESID 2 (Q): CB 29.640 29.640 29.084 0.556 RESID 2 (Q): H 8.597 8.597 8.577 0.020 RESID 3 (E): N 124.166 124.166 127.082 -2.916 RESID 3 (E): HA 4.294 4.294 4.447 -0.153 RESID 3 (E): C 177.305 177.305 175.060 2.245 RESID 3 (E): CA 56.597 56.597 55.608 0.989 RESID 3 (E): CB 32.196 32.196 31.430 0.766 RESID 3 (E): H 9.025 9.025 8.713 0.312 RESID 4 (S): N 118.222 118.222 120.165 -1.943 RESID 4 (S): HA 5.412 5.412 5.045 0.367 RESID 4 (S): C 171.713 171.713 174.184 -2.471 RESID 4 (S): CA 57.271 57.271 57.867 -0.596 RESID 4 (S): CB 66.319 66.319 65.078 1.241 RESID 4 (S): H 8.925 8.925 8.383 0.542 RESID 5 (V): N 122.304 122.304 124.039 -1.735 RESID 5 (V): HA 4.156 4.156 4.436 -0.280 RESID 5 (V): C 174.325 174.325 175.602 -1.277 RESID 5 (V): CA 63.408 63.408 63.829 -0.421 RESID 5 (V): CB 31.916 31.916 31.519 0.397 RESID 5 (V): H 8.506 8.506 8.852 -0.346 RESID 6 (V): N 126.068 126.068 125.789 0.279 RESID 6 (V): HA 4.512 4.512 4.300 0.212 RESID 6 (V): C 174.958 174.958 174.893 0.065 RESID 6 (V): CA 59.365 59.365 60.129 -0.764 RESID 6 (V): CB 36.189 36.189 34.594 1.595 RESID 6 (V): H 8.637 8.637 8.456 0.181 RESID 7 (A): N 126.887 126.887 129.243 -2.356 RESID 7 (A): HA 4.441 4.441 4.123 0.318 RESID 7 (A): C 178.642 178.642 177.843 0.799 RESID 7 (A): CA 53.079 53.079 52.684 0.395 RESID 7 (A): CB 19.055 19.055 18.587 0.468 RESID 7 (A): H 8.318 8.318 8.124 0.194 RESID 8 (A): N 129.962 129.962 127.687 2.275 RESID 8 (A): HA 4.162 4.162 4.119 0.043 RESID 8 (A): C 174.975 174.975 177.059 -2.084 RESID 8 (A): CA 52.229 52.229 53.901 -1.673 RESID 8 (A): CB 19.350 19.350 19.267 0.083 RESID 8 (A): H 9.248 9.248 8.233 1.015 RESID 9 (Q): N 111.285 111.285 112.497 -1.212 RESID 9 (Q): HA 4.510 4.510 4.420 0.090 RESID 9 (Q): C 172.373 172.373 174.260 -1.887 RESID 9 (Q): CA 52.613 52.613 53.369 -0.756 RESID 9 (Q): CB 32.673 32.673 30.799 1.874 RESID 9 (Q): H 7.709 7.709 7.545 0.164 RESID 10 (L): N 120.553 120.553 122.323 -1.770 RESID 10 (L): HA 4.541 4.541 4.268 0.273 RESID 10 (L): C 177.120 177.120 175.561 1.559 RESID 10 (L): CA 56.329 56.329 56.140 0.189 RESID 10 (L): CB 41.176 41.176 42.113 -0.937 RESID 10 (L): H 8.501 8.501 8.509 -0.008 RESID 11 (I): N 132.775 132.775 128.565 4.210 RESID 11 (I): HA 4.604 4.604 4.602 0.002 RESID 11 (I): CA 59.247 59.247 57.783 1.464 RESID 11 (I): CB 39.630 39.630 40.363 -0.733 RESID 11 (I): H 9.329 9.329 8.925 0.404 RESID 12 (P): HA 4.392 4.392 4.521 -0.129 RESID 12 (P): C 176.644 176.644 176.415 0.229 RESID 12 (P): CA 61.904 61.904 61.356 0.548 RESID 12 (P): CB 32.576 32.576 32.373 0.202 RESID 13 (I): N 121.774 121.774 119.875 1.899 RESID 13 (I): HA 3.380 3.380 3.642 -0.262 RESID 13 (I): C 173.621 173.621 175.839 -2.218 RESID 13 (I): CA 63.705 63.705 62.588 1.117 RESID 13 (I): CB 38.836 38.836 38.568 0.268 RESID 13 (I): H 7.938 7.938 8.135 -0.197 RESID 14 (N): N 117.013 117.013 121.916 -4.903 RESID 14 (N): HA 4.565 4.565 4.482 0.083 RESID 14 (N): C 173.943 173.943 173.891 0.052 RESID 14 (N): CA 55.344 55.344 54.718 0.626 RESID 14 (N): CB 37.014 37.014 36.359 0.654 RESID 14 (N): H 7.240 7.240 8.800 -1.560 RESID 15 (T): N 116.580 116.580 115.949 0.631 RESID 15 (T): HA 3.966 3.966 4.444 -0.478 RESID 15 (T): C 172.956 172.956 173.763 -0.807 RESID 15 (T): CA 64.332 64.332 61.061 3.271 RESID 15 (T): CB 69.532 69.532 69.622 -0.090 RESID 15 (T): H 7.313 7.313 7.496 -0.183 RESID 16 (A): N 128.035 128.035 130.989 -2.954 RESID 16 (A): HA 4.246 4.246 4.132 0.114 RESID 16 (A): C 176.643 176.643 177.147 -0.504 RESID 16 (A): CA 50.750 50.750 52.201 -1.451 RESID 16 (A): CB 18.653 18.653 18.481 0.172 RESID 16 (A): H 8.545 8.545 8.683 -0.138 RESID 17 (L): N 125.094 125.094 126.448 -1.354 RESID 17 (L): HA 4.505 4.505 4.284 0.221 RESID 17 (L): C 178.848 178.848 177.095 1.753 RESID 17 (L): CA 56.127 56.127 55.639 0.488 RESID 17 (L): CB 42.573 42.573 42.689 -0.116 RESID 17 (L): H 9.114 9.114 8.357 0.757 RESID 18 (T): N 113.568 113.568 112.789 0.779 RESID 18 (T): HA 4.623 4.623 4.435 0.188 RESID 18 (T): C 175.028 175.028 174.585 0.443 RESID 18 (T): CA 58.935 58.935 60.581 -1.646 RESID 18 (T): CB 71.185 71.185 71.267 -0.082 RESID 18 (T): H 7.980 7.980 7.957 0.023 RESID 19 (L): N 121.118 121.118 121.184 -0.066 RESID 19 (L): HA 3.817 3.817 4.325 -0.508 RESID 19 (L): C 179.309 179.309 176.556 2.753 RESID 19 (L): CA 58.710 58.710 56.504 2.207 RESID 19 (L): CB 42.213 42.213 41.990 0.223 RESID 19 (L): H 8.882 8.882 8.536 0.346 RESID 20 (V): N 110.454 110.454 110.230 0.224 RESID 20 (V): HA 4.021 4.021 4.147 -0.126 RESID 20 (V): C 176.778 176.778 175.869 0.909 RESID 20 (V): CA 63.377 63.377 62.990 0.386 RESID 20 (V): CB 31.558 31.558 31.945 -0.387 RESID 20 (V): H 7.528 7.528 7.623 -0.095 RESID 21 (M): N 116.848 116.848 117.977 -1.129 RESID 21 (M): HA 3.940 3.940 4.579 -0.639 RESID 21 (M): C 175.514 175.514 175.199 0.315 RESID 21 (M): CA 57.965 57.965 55.627 2.338 RESID 21 (M): CB 32.889 32.889 34.627 -1.738 RESID 21 (M): H 7.518 7.518 8.050 -0.532 RESID 22 (M): N 116.986 116.986 117.354 -0.368 RESID 22 (M): HA 4.893 4.893 4.833 0.060 RESID 22 (M): C 173.981 173.981 174.829 -0.848 RESID 22 (M): CA 55.373 55.373 54.679 0.694 RESID 22 (M): CB 37.383 37.383 37.016 0.367 RESID 22 (M): H 7.709 7.709 7.376 0.333 RESID 23 (T): N 118.163 118.163 112.913 5.250 RESID 23 (T): HA 4.788 4.788 4.640 0.148 RESID 23 (T): C 172.307 172.307 172.621 -0.314 RESID 23 (T): CA 58.678 58.678 60.257 -1.579 RESID 23 (T): CB 69.836 69.836 70.691 -0.855 RESID 23 (T): H 9.041 9.041 8.113 0.928 RESID 24 (T): N 111.374 111.374 112.511 -1.137 RESID 24 (T): HA 5.691 5.691 4.970 0.721 RESID 24 (T): C 174.035 174.035 173.681 0.354 RESID 24 (T): CA 58.843 58.843 59.955 -1.112 RESID 24 (T): CB 71.456 71.456 71.423 0.033 RESID 24 (T): H 8.139 8.139 8.292 -0.153 RESID 25 (R): N 119.402 119.402 123.833 -4.431 RESID 25 (R): HA 4.575 4.575 4.433 0.142 RESID 25 (R): C 174.979 174.979 174.010 0.969 RESID 25 (R): CA 55.085 55.085 56.332 -1.247 RESID 25 (R): CB 35.806 35.806 32.886 2.920 RESID 25 (R): H 8.626 8.626 8.531 0.095 RESID 26 (V): N 124.668 124.668 126.767 -2.099 RESID 26 (V): HA 4.132 4.132 4.045 0.087 RESID 26 (V): C 174.893 174.893 175.082 -0.189 RESID 26 (V): CA 64.085 64.085 63.641 0.445 RESID 26 (V): CB 30.450 30.450 31.637 -1.187 RESID 26 (V): H 9.050 9.050 8.438 0.612 RESID 27 (V): N 123.136 123.136 121.817 1.319 RESID 27 (V): HA 4.649 4.649 4.521 0.128 RESID 27 (V): C 174.747 174.747 173.934 0.813 RESID 27 (V): CA 59.232 59.232 59.208 0.024 RESID 27 (V): CB 36.205 36.205 34.962 1.243 RESID 27 (V): H 8.266 8.266 7.798 0.468 RESID 28 (S): N 116.564 116.564 115.633 0.931 RESID 28 (S): HA 4.535 4.535 4.977 -0.442 RESID 28 (S): CA 54.880 54.880 55.311 -0.431 RESID 28 (S): CB 64.922 64.922 64.523 0.399 RESID 28 (S): H 8.302 8.302 8.383 -0.081 RESID 29 (P): HA 4.774 4.774 4.635 0.139 RESID 29 (P): C 176.324 176.324 176.076 0.248 RESID 29 (P): CA 62.543 62.543 62.547 -0.004 RESID 29 (P): CB 34.561 34.561 32.319 2.242 RESID 30 (T): N 113.418 113.418 112.715 0.703 RESID 30 (T): HA 3.830 3.830 4.387 -0.557 RESID 30 (T): C 174.556 174.556 174.071 0.485 RESID 30 (T): CA 62.846 62.846 61.924 0.922 RESID 30 (T): CB 69.384 69.384 69.592 -0.208 RESID 30 (T): H 8.492 8.492 8.237 0.255 RESID 31 (G): N 109.224 109.224 109.155 0.069 RESID 31 (G): C 174.722 174.722 173.396 1.326 RESID 31 (G): CA 44.844 44.844 43.433 1.411 RESID 31 (G): H 8.054 8.054 8.051 0.003 RESID 32 (I): N 128.549 128.549 122.565 5.984 RESID 32 (I): HA 3.959 3.959 3.990 -0.031 RESID 32 (I): CA 61.251 61.251 62.101 -0.850 RESID 32 (I): CB 39.665 39.665 37.578 2.087 RESID 32 (I): H 8.820 8.820 8.073 0.747 RESID 33 (P): HA 4.777 4.777 4.595 0.182 RESID 33 (P): C 177.878 177.878 177.292 0.586 RESID 33 (P): CA 63.110 63.110 62.409 0.701 RESID 33 (P): CB 32.793 32.793 32.176 0.617 RESID 34 (A): N 123.151 123.151 125.885 -2.734 RESID 34 (A): HA 3.722 3.722 4.043 -0.321 RESID 34 (A): C 179.547 179.547 179.405 0.142 RESID 34 (A): CA 54.835 54.835 54.745 0.090 RESID 34 (A): CB 19.974 19.974 18.556 1.418 RESID 34 (A): H 7.973 7.973 8.629 -0.656 RESID 35 (E): N 116.421 116.421 117.021 -0.600 RESID 35 (E): HA 4.022 4.022 4.156 -0.134 RESID 35 (E): C 176.479 176.479 176.299 0.180 RESID 35 (E): CA 58.966 58.966 58.014 0.952 RESID 35 (E): CB 28.642 28.642 29.064 -0.422 RESID 35 (E): H 9.247 9.247 8.552 0.695 RESID 36 (D): N 118.097 118.097 118.999 -0.902 RESID 36 (D): HA 4.955 4.955 4.898 0.057 RESID 36 (D): C 176.823 176.823 176.619 0.204 RESID 36 (D): CA 54.568 54.568 53.861 0.707 RESID 36 (D): CB 40.971 40.971 40.611 0.360 RESID 36 (D): H 8.146 8.146 8.372 -0.226 RESID 37 (I): N 121.429 121.429 122.767 -1.338 RESID 37 (I): HA 3.636 3.636 3.968 -0.332 RESID 37 (I): CA 68.859 68.859 67.534 1.325 RESID 37 (I): CB 35.859 35.859 36.408 -0.549 RESID 37 (I): H 7.520 7.520 7.661 -0.141 RESID 38 (P): HA 4.183 4.183 4.410 -0.227 RESID 38 (P): C 179.052 179.052 176.945 2.107 RESID 38 (P): CA 65.906 65.906 64.572 1.334 RESID 38 (P): CB 31.030 31.030 31.006 0.024 RESID 39 (R): N 115.064 115.064 117.027 -1.963 RESID 39 (R): HA 4.237 4.237 4.375 -0.138 RESID 39 (R): C 176.002 176.002 177.897 -1.895 RESID 39 (R): CA 57.362 57.362 57.985 -0.623 RESID 39 (R): CB 30.510 30.510 31.305 -0.795 RESID 39 (R): H 7.367 7.367 7.964 -0.597 RESID 40 (L): N 118.158 118.158 118.539 -0.381 RESID 40 (L): HA 4.080 4.080 4.348 -0.268 RESID 40 (L): C 177.804 177.804 177.152 0.652 RESID 40 (L): CA 55.770 55.770 55.588 0.182 RESID 40 (L): CB 42.782 42.782 41.801 0.981 RESID 40 (L): H 7.782 7.782 8.326 -0.544 RESID 41 (I): N 115.608 115.608 118.372 -2.764 RESID 41 (I): HA 3.345 3.345 3.744 -0.399 RESID 41 (I): C 178.078 178.078 176.286 1.792 RESID 41 (I): CA 62.606 62.606 63.259 -0.653 RESID 41 (I): CB 36.606 36.606 36.494 0.112 RESID 41 (I): H 6.799 6.799 7.562 -0.763 RESID 42 (S): N 121.395 121.395 118.853 2.542 RESID 42 (S): HA 3.991 3.991 4.173 -0.182 RESID 42 (S): C 173.816 173.816 173.691 0.125 RESID 42 (S): CA 62.348 62.348 60.608 1.740 RESID 42 (S): CB 62.947 62.947 63.408 -0.461 RESID 42 (S): H 9.328 9.328 8.924 0.404 RESID 43 (M): N 123.672 123.672 120.821 2.851 RESID 43 (M): HA 4.449 4.449 4.587 -0.138 RESID 43 (M): C 175.128 175.128 176.000 -0.872 RESID 43 (M): CA 57.119 57.119 55.440 1.679 RESID 43 (M): CB 32.831 32.831 33.275 -0.444 RESID 43 (M): H 8.806 8.806 8.015 0.791 RESID 44 (Q): N 118.463 118.463 122.180 -3.717 RESID 44 (Q): HA 5.256 5.256 4.791 0.465 RESID 44 (Q): C 177.035 177.035 175.792 1.243 RESID 44 (Q): CA 54.304 54.304 55.509 -1.205 RESID 44 (Q): CB 32.083 32.083 30.126 1.957 RESID 44 (Q): H 8.947 8.947 8.684 0.263 RESID 45 (V): N 111.238 111.238 113.747 -2.509 RESID 45 (V): HA 5.297 5.297 4.620 0.677 RESID 45 (V): C 177.962 177.962 175.737 2.225 RESID 45 (V): CA 59.950 59.950 59.022 0.928 RESID 45 (V): CB 33.437 33.437 33.910 -0.473 RESID 45 (V): H 7.564 7.564 7.969 -0.405 RESID 46 (N): N 118.782 118.782 119.380 -0.598 RESID 46 (N): HA 4.716 4.716 4.831 -0.115 RESID 46 (N): C 174.812 174.812 174.917 -0.105 RESID 46 (N): CA 51.680 51.680 51.917 -0.237 RESID 46 (N): CB 39.469 39.469 39.194 0.275 RESID 46 (N): H 8.556 8.556 8.360 0.196 RESID 47 (Q): N 112.810 112.810 117.449 -4.639 RESID 47 (Q): HA 4.549 4.549 4.312 0.237 RESID 47 (Q): C 172.365 172.365 173.728 -1.363 RESID 47 (Q): CA 53.013 53.013 55.002 -1.989 RESID 47 (Q): CB 32.841 32.841 31.877 0.964 RESID 47 (Q): H 7.663 7.663 7.582 0.081 RESID 48 (V): N 118.841 118.841 124.673 -5.832 RESID 48 (V): HA 4.184 4.184 3.928 0.256 RESID 48 (V): C 176.865 176.865 175.557 1.308 RESID 48 (V): CA 62.932 62.932 63.871 -0.939 RESID 48 (V): CB 31.788 31.788 31.841 -0.053 RESID 48 (V): H 8.407 8.407 8.490 -0.083 RESID 49 (V): N 130.600 130.600 128.025 2.575 RESID 49 (V): HA 4.547 4.547 4.573 -0.026 RESID 49 (V): CA 59.419 59.419 59.116 0.303 RESID 49 (V): CB 33.236 33.236 33.085 0.151 RESID 49 (V): H 9.165 9.165 8.975 0.190 RESID 50 (P): HA 4.227 4.227 4.487 -0.260 RESID 50 (P): C 176.512 176.512 176.191 0.321 RESID 50 (P): CA 62.220 62.220 61.610 0.610 RESID 50 (P): CB 32.282 32.282 32.518 -0.236 RESID 51 (M): N 123.146 123.146 119.445 3.701 RESID 51 (M): HA 3.322 3.322 4.039 -0.717 RESID 51 (M): C 176.953 176.953 177.845 -0.892 RESID 51 (M): CA 58.534 58.534 57.737 0.797 RESID 51 (M): CB 32.593 32.593 33.025 -0.432 RESID 51 (M): H 8.598 8.598 8.322 0.276 RESID 52 (G): N 114.707 114.707 113.873 0.834 RESID 52 (G): C 173.693 173.693 174.543 -0.850 RESID 52 (G): CA 45.046 45.046 45.725 -0.679 RESID 52 (G): H 8.852 8.852 9.098 -0.246 RESID 53 (T): N 119.372 119.372 120.372 -1.000 RESID 53 (T): HA 4.143 4.143 4.366 -0.223 RESID 53 (T): C 173.482 173.482 174.619 -1.137 RESID 53 (T): CA 63.363 63.363 62.917 0.446 RESID 53 (T): CB 69.448 69.448 68.925 0.522 RESID 53 (T): H 7.706 7.706 7.790 -0.084 RESID 54 (T): N 125.168 125.168 123.185 1.983 RESID 54 (T): HA 4.137 4.137 4.149 -0.012 RESID 54 (T): C 173.018 173.018 174.054 -1.036 RESID 54 (T): CA 63.314 63.314 64.415 -1.101 RESID 54 (T): CB 68.846 68.846 69.377 -0.531 RESID 54 (T): H 8.914 8.914 8.658 0.256 RESID 55 (L): N 131.166 131.166 127.366 3.800 RESID 55 (L): HA 4.298 4.298 4.482 -0.184 RESID 55 (L): C 174.234 174.234 175.502 -1.268 RESID 55 (L): CA 55.132 55.132 54.323 0.809 RESID 55 (L): CB 42.317 42.317 43.729 -1.412 RESID 55 (L): H 9.006 9.006 8.904 0.102 RESID 56 (M): N 126.627 126.627 123.518 3.109 RESID 56 (M): HA 5.043 5.043 4.871 0.172 RESID 56 (M): CA 51.058 51.058 52.456 -1.398 RESID 56 (M): CB 31.593 31.593 33.396 -1.803 RESID 56 (M): H 8.028 8.028 8.611 -0.583 RESID 57 (P): HA 3.695 3.695 3.540 0.155 RESID 57 (P): C 176.780 176.780 176.396 0.384 RESID 57 (P): CA 66.142 66.142 64.346 1.796 RESID 57 (P): CB 32.795 32.795 31.539 1.256 RESID 58 (D): N 110.360 110.360 116.599 -6.239 RESID 58 (D): HA 4.436 4.436 4.707 -0.271 RESID 58 (D): C 176.945 176.945 175.701 1.244 RESID 58 (D): CA 54.660 54.660 54.566 0.094 RESID 58 (D): CB 39.716 39.716 40.461 -0.745 RESID 58 (D): H 8.036 8.036 8.539 -0.503 RESID 59 (M): N 116.951 116.951 117.305 -0.354 RESID 59 (M): HA 4.642 4.642 4.812 -0.170 RESID 59 (M): C 174.817 174.817 174.663 0.154 RESID 59 (M): CA 56.757 56.757 55.315 1.442 RESID 59 (M): CB 33.587 33.587 34.574 -0.987 RESID 59 (M): H 8.066 8.066 7.361 0.705 RESID 60 (V): N 117.470 117.470 120.596 -3.126 RESID 60 (V): HA 4.351 4.351 4.439 -0.088 RESID 60 (V): C 176.067 176.067 175.032 1.035 RESID 60 (V): CA 61.229 61.229 60.750 0.479 RESID 60 (V): CB 33.146 33.146 34.621 -1.475 RESID 60 (V): H 7.109 7.109 7.287 -0.178 RESID 61 (K): N 128.839 128.839 128.506 0.333 RESID 61 (K): HA 4.122 4.122 4.364 -0.242 RESID 61 (K): C 177.652 177.652 177.136 0.516 RESID 61 (K): CA 58.146 58.146 56.806 1.340 RESID 61 (K): CB 32.336 32.336 33.196 -0.860 RESID 61 (K): H 9.069 9.069 8.371 0.698 RESID 62 (G): N 113.363 113.363 111.305 2.058 RESID 62 (G): C 174.621 174.621 174.406 0.215 RESID 62 (G): CA 45.506 45.506 45.600 -0.094 RESID 62 (G): H 9.094 9.094 8.688 0.406 RESID 63 (Y): N 120.959 120.959 119.687 1.272 RESID 63 (Y): HA 3.971 3.971 4.555 -0.584 RESID 63 (Y): C 174.228 174.228 174.670 -0.442 RESID 63 (Y): CA 60.374 60.374 57.933 2.441 RESID 63 (Y): CB 39.040 39.040 40.051 -1.011 RESID 63 (Y): H 7.564 7.564 7.431 0.134 RESID 64 (A): N 129.533 129.533 122.920 6.613 RESID 64 (A): HA 4.425 4.425 4.451 -0.026 RESID 64 (A): CA 49.480 49.480 50.949 -1.469 RESID 64 (A): CB 19.620 19.620 18.730 0.890 RESID 64 (A): H 7.546 7.546 6.737 0.808 RESID 65 (P): HA 4.250 4.250 4.489 -0.239 RESID 65 (P): C 175.380 175.380 176.661 -1.281 RESID 65 (P): CA 62.712 62.712 62.406 0.306 RESID 65 (P): CB 32.210 32.210 32.379 -0.169 N HA C CA CB H RESID 2 (Q): -3.010 0.025 0.742 0.217 0.556 0.020 RESID 3 (E): -2.916 -0.153 2.245 0.989 0.766 0.312 RESID 4 (S): -1.943 0.367 -2.471 -0.596 1.241 0.542 RESID 5 (V): -1.735 -0.280 -1.277 -0.421 0.397 -0.346 RESID 6 (V): 0.279 0.212 0.065 -0.764 1.595 0.181 RESID 7 (A): -2.356 0.318 0.799 0.395 0.468 0.194 RESID 8 (A): 2.275 0.043 -2.084 -1.673 0.083 1.015 RESID 9 (Q): -1.212 0.090 -1.887 -0.756 1.874 0.164 RESID 10 (L): -1.770 0.273 1.559 0.189 -0.937 -0.008 RESID 11 (I): 4.210 0.002 ----- 1.464 -0.733 0.404 RESID 12 (P): ----- -0.129 0.229 0.548 0.202 ----- RESID 13 (I): 1.899 -0.262 -2.218 1.117 0.268 -0.197 RESID 14 (N): -4.903 0.083 0.052 0.626 0.654 -1.560 RESID 15 (T): 0.631 -0.478 -0.807 3.271 -0.090 -0.183 RESID 16 (A): -2.954 0.114 -0.504 -1.451 0.172 -0.138 RESID 17 (L): -1.354 0.221 1.753 0.488 -0.116 0.757 RESID 18 (T): 0.779 0.188 0.443 -1.646 -0.082 0.023 RESID 19 (L): -0.066 -0.508 2.753 2.207 0.223 0.346 RESID 20 (V): 0.224 -0.126 0.909 0.386 -0.387 -0.095 RESID 21 (M): -1.129 -0.639 0.315 2.338 -1.738 -0.532 RESID 22 (M): -0.368 0.060 -0.848 0.694 0.367 0.333 RESID 23 (T): 5.250 0.148 -0.314 -1.579 -0.855 0.928 RESID 24 (T): -1.137 0.721 0.354 -1.112 0.033 -0.153 RESID 25 (R): -4.431 0.142 0.969 -1.247 2.920 0.095 RESID 26 (V): -2.099 0.087 -0.189 0.445 -1.187 0.612 RESID 27 (V): 1.319 0.128 0.813 0.024 1.243 0.468 RESID 28 (S): 0.931 -0.442 ----- -0.431 0.399 -0.081 RESID 29 (P): ----- 0.139 0.248 -0.004 2.242 ----- RESID 30 (T): 0.703 -0.557 0.485 0.922 -0.208 0.255 RESID 31 (G): 0.069 ----- 1.326 1.411 ----- 0.003 RESID 32 (I): 5.984 -0.031 ----- -0.850 2.087 0.747 RESID 33 (P): ----- 0.182 0.586 0.701 0.617 ----- RESID 34 (A): -2.734 -0.321 0.142 0.090 1.418 -0.656 RESID 35 (E): -0.600 -0.134 0.180 0.952 -0.422 0.695 RESID 36 (D): -0.902 0.057 0.204 0.707 0.360 -0.226 RESID 37 (I): -1.338 -0.332 ----- 1.325 -0.549 -0.141 RESID 38 (P): ----- -0.227 2.107 1.334 0.024 ----- RESID 39 (R): -1.963 -0.138 -1.895 -0.623 -0.795 -0.597 RESID 40 (L): -0.381 -0.268 0.652 0.182 0.981 -0.544 RESID 41 (I): -2.764 -0.399 1.792 -0.653 0.112 -0.763 RESID 42 (S): 2.542 -0.182 0.125 1.740 -0.461 0.404 RESID 43 (M): 2.851 -0.138 -0.872 1.679 -0.444 0.791 RESID 44 (Q): -3.717 0.465 1.243 -1.205 1.957 0.263 RESID 45 (V): -2.509 0.677 2.225 0.928 -0.473 -0.405 RESID 46 (N): -0.598 -0.115 -0.105 -0.237 0.275 0.196 RESID 47 (Q): -4.639 0.237 -1.363 -1.989 0.964 0.081 RESID 48 (V): -5.832 0.256 1.308 -0.939 -0.053 -0.083 RESID 49 (V): 2.575 -0.026 ----- 0.303 0.151 0.190 RESID 50 (P): ----- -0.260 0.321 0.610 -0.236 ----- RESID 51 (M): 3.701 -0.717 -0.892 0.797 -0.432 0.276 RESID 52 (G): 0.834 ----- -0.850 -0.679 ----- -0.246 RESID 53 (T): -1.000 -0.223 -1.137 0.446 0.522 -0.084 RESID 54 (T): 1.983 -0.012 -1.036 -1.101 -0.531 0.256 RESID 55 (L): 3.800 -0.184 -1.268 0.809 -1.412 0.102 RESID 56 (M): 3.109 0.172 ----- -1.398 -1.803 -0.583 RESID 57 (P): ----- 0.155 0.384 1.796 1.256 ----- RESID 58 (D): -6.239 -0.271 1.244 0.094 -0.745 -0.503 RESID 59 (M): -0.354 -0.170 0.154 1.442 -0.987 0.705 RESID 60 (V): -3.126 -0.088 1.035 0.479 -1.475 -0.178 RESID 61 (K): 0.333 -0.242 0.516 1.340 -0.860 0.698 RESID 62 (G): 2.058 ----- 0.215 -0.094 ----- 0.406 RESID 63 (Y): 1.272 -0.584 -0.442 2.441 -1.011 0.134 RESID 64 (A): 6.613 -0.026 ----- -1.469 0.890 0.808 RESID 65 (P): ----- -0.239 -1.281 0.306 -0.169 ----- DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 57 Average Difference: 0.278 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 68 Average Difference: 0.046 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 58 Average Difference: -0.133 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 65 Average Difference: -0.241 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 62 Average Difference: -0.100 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 57 Average Difference: -0.090 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.897 -0.194 RESID 1 (N): C 174.258 174.258 174.327 -0.069 RESID 1 (N): CA 53.192 53.192 53.344 -0.152 RESID 1 (N): CB 38.954 38.954 40.044 -1.090 RESID 2 (Q): N 120.041 120.041 123.086 -3.045 RESID 2 (Q): HA 4.323 4.323 4.071 0.252 RESID 2 (Q): C 176.004 176.004 175.061 0.943 RESID 2 (Q): CA 55.835 55.835 56.898 -1.063 RESID 2 (Q): CB 29.640 29.640 29.205 0.435 RESID 2 (Q): H 8.597 8.597 8.629 -0.032 RESID 3 (E): N 124.166 124.166 126.273 -2.107 RESID 3 (E): HA 4.294 4.294 4.358 -0.064 RESID 3 (E): C 177.305 177.305 175.493 1.812 RESID 3 (E): CA 56.597 56.597 55.834 0.763 RESID 3 (E): CB 32.196 32.196 30.808 1.389 RESID 3 (E): H 9.025 9.025 8.739 0.286 RESID 4 (S): N 118.222 118.222 120.131 -1.909 RESID 4 (S): HA 5.412 5.412 5.187 0.225 RESID 4 (S): C 171.713 171.713 174.274 -2.561 RESID 4 (S): CA 57.271 57.271 57.074 0.197 RESID 4 (S): CB 66.319 66.319 65.389 0.930 RESID 4 (S): H 8.925 8.925 8.153 0.772 RESID 5 (V): N 122.304 122.304 123.458 -1.154 RESID 5 (V): HA 4.156 4.156 4.417 -0.261 RESID 5 (V): C 174.325 174.325 175.808 -1.483 RESID 5 (V): CA 63.408 63.408 63.452 -0.044 RESID 5 (V): CB 31.916 31.916 32.060 -0.144 RESID 5 (V): H 8.506 8.506 8.835 -0.329 RESID 6 (V): N 126.068 126.068 125.966 0.102 RESID 6 (V): HA 4.512 4.512 4.259 0.253 RESID 6 (V): C 174.958 174.958 175.121 -0.163 RESID 6 (V): CA 59.365 59.365 59.741 -0.376 RESID 6 (V): CB 36.189 36.189 34.153 2.036 RESID 6 (V): H 8.637 8.637 7.773 0.864 RESID 7 (A): N 126.887 126.887 129.621 -2.734 RESID 7 (A): HA 4.441 4.441 4.235 0.206 RESID 7 (A): C 178.642 178.642 177.976 0.666 RESID 7 (A): CA 53.079 53.079 52.669 0.410 RESID 7 (A): CB 19.055 19.055 18.657 0.398 RESID 7 (A): H 8.318 8.318 8.019 0.299 RESID 8 (A): N 129.962 129.962 127.706 2.256 RESID 8 (A): HA 4.162 4.162 4.117 0.045 RESID 8 (A): C 174.975 174.975 177.076 -2.101 RESID 8 (A): CA 52.229 52.229 53.914 -1.685 RESID 8 (A): CB 19.350 19.350 19.283 0.067 RESID 8 (A): H 9.248 9.248 8.218 1.030 RESID 9 (Q): N 111.285 111.285 112.605 -1.320 RESID 9 (Q): HA 4.510 4.510 4.409 0.101 RESID 9 (Q): C 172.373 172.373 174.258 -1.885 RESID 9 (Q): CA 52.613 52.613 53.542 -0.930 RESID 9 (Q): CB 32.673 32.673 30.755 1.918 RESID 9 (Q): H 7.709 7.709 7.497 0.212 RESID 10 (L): N 120.553 120.553 122.593 -2.040 RESID 10 (L): HA 4.541 4.541 4.278 0.263 RESID 10 (L): C 177.120 177.120 175.669 1.451 RESID 10 (L): CA 56.329 56.329 55.990 0.339 RESID 10 (L): CB 41.176 41.176 41.981 -0.805 RESID 10 (L): H 8.501 8.501 8.521 -0.020 RESID 11 (I): N 132.775 132.775 128.985 3.790 RESID 11 (I): HA 4.604 4.604 4.578 0.026 RESID 11 (I): CA 59.247 59.247 57.892 1.355 RESID 11 (I): CB 39.630 39.630 39.715 -0.085 RESID 11 (I): H 9.329 9.329 8.985 0.344 RESID 12 (P): HA 4.392 4.392 4.489 -0.097 RESID 12 (P): C 176.644 176.644 176.090 0.554 RESID 12 (P): CA 61.904 61.904 61.761 0.143 RESID 12 (P): CB 32.576 32.576 32.355 0.222 RESID 13 (I): N 121.774 121.774 118.723 3.051 RESID 13 (I): HA 3.380 3.380 3.638 -0.258 RESID 13 (I): C 173.621 173.621 176.458 -2.837 RESID 13 (I): CA 63.705 63.705 62.718 0.987 RESID 13 (I): CB 38.836 38.836 38.728 0.108 RESID 13 (I): H 7.938 7.938 8.068 -0.130 RESID 14 (N): N 117.013 117.013 122.273 -5.260 RESID 14 (N): HA 4.565 4.565 4.443 0.122 RESID 14 (N): C 173.943 173.943 174.092 -0.149 RESID 14 (N): CA 55.344 55.344 55.002 0.342 RESID 14 (N): CB 37.014 37.014 36.347 0.667 RESID 14 (N): H 7.240 7.240 9.163 -1.923 RESID 15 (T): N 116.580 116.580 116.415 0.165 RESID 15 (T): HA 3.966 3.966 4.430 -0.464 RESID 15 (T): C 172.956 172.956 173.845 -0.889 RESID 15 (T): CA 64.332 64.332 61.148 3.183 RESID 15 (T): CB 69.532 69.532 69.284 0.248 RESID 15 (T): H 7.313 7.313 7.461 -0.148 RESID 16 (A): N 128.035 128.035 131.384 -3.349 RESID 16 (A): HA 4.246 4.246 4.190 0.056 RESID 16 (A): C 176.643 176.643 177.223 -0.580 RESID 16 (A): CA 50.750 50.750 52.250 -1.500 RESID 16 (A): CB 18.653 18.653 18.456 0.197 RESID 16 (A): H 8.545 8.545 8.598 -0.053 RESID 17 (L): N 125.094 125.094 126.284 -1.190 RESID 17 (L): HA 4.505 4.505 4.184 0.321 RESID 17 (L): C 178.848 178.848 176.895 1.953 RESID 17 (L): CA 56.127 56.127 55.892 0.234 RESID 17 (L): CB 42.573 42.573 42.543 0.030 RESID 17 (L): H 9.114 9.114 8.437 0.677 RESID 18 (T): N 113.568 113.568 113.228 0.340 RESID 18 (T): HA 4.623 4.623 4.424 0.199 RESID 18 (T): C 175.028 175.028 174.812 0.216 RESID 18 (T): CA 58.935 58.935 60.178 -1.243 RESID 18 (T): CB 71.185 71.185 71.409 -0.224 RESID 18 (T): H 7.980 7.980 8.009 -0.029 RESID 19 (L): N 121.118 121.118 123.621 -2.503 RESID 19 (L): HA 3.817 3.817 4.334 -0.517 RESID 19 (L): C 179.309 179.309 176.255 3.054 RESID 19 (L): CA 58.710 58.710 56.544 2.166 RESID 19 (L): CB 42.213 42.213 42.102 0.112 RESID 19 (L): H 8.882 8.882 8.686 0.196 RESID 20 (V): N 110.454 110.454 109.939 0.515 RESID 20 (V): HA 4.021 4.021 4.079 -0.058 RESID 20 (V): C 176.778 176.778 175.714 1.064 RESID 20 (V): CA 63.377 63.377 62.496 0.881 RESID 20 (V): CB 31.558 31.558 31.960 -0.402 RESID 20 (V): H 7.528 7.528 7.587 -0.059 RESID 21 (M): N 116.848 116.848 118.164 -1.316 RESID 21 (M): HA 3.940 3.940 4.602 -0.662 RESID 21 (M): C 175.514 175.514 175.060 0.454 RESID 21 (M): CA 57.965 57.965 55.629 2.336 RESID 21 (M): CB 32.889 32.889 34.954 -2.065 RESID 21 (M): H 7.518 7.518 8.080 -0.562 RESID 22 (M): N 116.986 116.986 117.205 -0.219 RESID 22 (M): HA 4.893 4.893 4.812 0.081 RESID 22 (M): C 173.981 173.981 174.737 -0.756 RESID 22 (M): CA 55.373 55.373 54.823 0.550 RESID 22 (M): CB 37.383 37.383 36.828 0.555 RESID 22 (M): H 7.709 7.709 7.373 0.336 RESID 23 (T): N 118.163 118.163 112.972 5.191 RESID 23 (T): HA 4.788 4.788 4.662 0.126 RESID 23 (T): C 172.307 172.307 172.121 0.186 RESID 23 (T): CA 58.678 58.678 61.143 -2.465 RESID 23 (T): CB 69.836 69.836 70.773 -0.937 RESID 23 (T): H 9.041 9.041 8.132 0.909 RESID 24 (T): N 111.374 111.374 112.596 -1.222 RESID 24 (T): HA 5.691 5.691 5.252 0.439 RESID 24 (T): C 174.035 174.035 173.417 0.618 RESID 24 (T): CA 58.843 58.843 60.559 -1.716 RESID 24 (T): CB 71.456 71.456 71.667 -0.211 RESID 24 (T): H 8.139 8.139 8.232 -0.093 RESID 25 (R): N 119.402 119.402 123.684 -4.282 RESID 25 (R): HA 4.575 4.575 4.504 0.071 RESID 25 (R): C 174.979 174.979 173.503 1.476 RESID 25 (R): CA 55.085 55.085 55.448 -0.363 RESID 25 (R): CB 35.806 35.806 33.789 2.017 RESID 25 (R): H 8.626 8.626 8.383 0.243 RESID 26 (V): N 124.668 124.668 125.201 -0.533 RESID 26 (V): HA 4.132 4.132 4.008 0.124 RESID 26 (V): C 174.893 174.893 175.994 -1.101 RESID 26 (V): CA 64.085 64.085 62.987 1.098 RESID 26 (V): CB 30.450 30.450 30.020 0.430 RESID 26 (V): H 9.050 9.050 8.434 0.616 RESID 27 (V): N 123.136 123.136 123.158 -0.022 RESID 27 (V): HA 4.649 4.649 4.551 0.098 RESID 27 (V): C 174.747 174.747 173.940 0.807 RESID 27 (V): CA 59.232 59.232 59.216 0.016 RESID 27 (V): CB 36.205 36.205 35.498 0.707 RESID 27 (V): H 8.266 8.266 7.865 0.401 RESID 28 (S): N 116.564 116.564 116.504 0.060 RESID 28 (S): HA 4.535 4.535 4.912 -0.377 RESID 28 (S): CA 54.880 54.880 55.557 -0.677 RESID 28 (S): CB 64.922 64.922 64.780 0.142 RESID 28 (S): H 8.302 8.302 8.296 0.006 RESID 29 (P): HA 4.774 4.774 4.668 0.106 RESID 29 (P): C 176.324 176.324 176.089 0.235 RESID 29 (P): CA 62.543 62.543 62.575 -0.032 RESID 29 (P): CB 34.561 34.561 32.313 2.248 RESID 30 (T): N 113.418 113.418 112.120 1.298 RESID 30 (T): HA 3.830 3.830 4.327 -0.497 RESID 30 (T): C 174.556 174.556 173.932 0.624 RESID 30 (T): CA 62.846 62.846 61.805 1.041 RESID 30 (T): CB 69.384 69.384 69.852 -0.468 RESID 30 (T): H 8.492 8.492 8.196 0.296 RESID 31 (G): N 109.224 109.224 110.067 -0.843 RESID 31 (G): C 174.722 174.722 173.487 1.235 RESID 31 (G): CA 44.844 44.844 43.449 1.395 RESID 31 (G): H 8.054 8.054 8.147 -0.093 RESID 32 (I): N 128.549 128.549 122.630 5.919 RESID 32 (I): HA 3.959 3.959 4.003 -0.044 RESID 32 (I): CA 61.251 61.251 62.091 -0.840 RESID 32 (I): CB 39.665 39.665 37.588 2.077 RESID 32 (I): H 8.820 8.820 8.226 0.594 RESID 33 (P): HA 4.777 4.777 4.768 0.009 RESID 33 (P): C 177.878 177.878 177.418 0.460 RESID 33 (P): CA 63.110 63.110 62.336 0.774 RESID 33 (P): CB 32.793 32.793 32.173 0.619 RESID 34 (A): N 123.151 123.151 125.655 -2.504 RESID 34 (A): HA 3.722 3.722 4.081 -0.359 RESID 34 (A): C 179.547 179.547 179.613 -0.066 RESID 34 (A): CA 54.835 54.835 54.728 0.107 RESID 34 (A): CB 19.974 19.974 18.735 1.239 RESID 34 (A): H 7.973 7.973 8.537 -0.564 RESID 35 (E): N 116.421 116.421 116.355 0.066 RESID 35 (E): HA 4.022 4.022 4.104 -0.082 RESID 35 (E): C 176.479 176.479 176.858 -0.379 RESID 35 (E): CA 58.966 58.966 57.887 1.079 RESID 35 (E): CB 28.642 28.642 29.124 -0.482 RESID 35 (E): H 9.247 9.247 8.729 0.518 RESID 36 (D): N 118.097 118.097 118.019 0.078 RESID 36 (D): HA 4.955 4.955 4.903 0.052 RESID 36 (D): C 176.823 176.823 176.414 0.409 RESID 36 (D): CA 54.568 54.568 53.852 0.716 RESID 36 (D): CB 40.971 40.971 41.305 -0.334 RESID 36 (D): H 8.146 8.146 8.120 0.026 RESID 37 (I): N 121.429 121.429 122.747 -1.318 RESID 37 (I): HA 3.636 3.636 3.953 -0.317 RESID 37 (I): CA 68.859 68.859 67.578 1.281 RESID 37 (I): CB 35.859 35.859 36.361 -0.502 RESID 37 (I): H 7.520 7.520 7.970 -0.450 RESID 38 (P): HA 4.183 4.183 4.403 -0.220 RESID 38 (P): C 179.052 179.052 176.976 2.076 RESID 38 (P): CA 65.906 65.906 64.570 1.336 RESID 38 (P): CB 31.030 31.030 31.030 0.000 RESID 39 (R): N 115.064 115.064 116.788 -1.724 RESID 39 (R): HA 4.237 4.237 4.391 -0.154 RESID 39 (R): C 176.002 176.002 177.783 -1.781 RESID 39 (R): CA 57.362 57.362 57.898 -0.535 RESID 39 (R): CB 30.510 30.510 31.484 -0.974 RESID 39 (R): H 7.367 7.367 7.988 -0.621 RESID 40 (L): N 118.158 118.158 118.552 -0.394 RESID 40 (L): HA 4.080 4.080 4.386 -0.306 RESID 40 (L): C 177.804 177.804 177.054 0.750 RESID 40 (L): CA 55.770 55.770 55.393 0.377 RESID 40 (L): CB 42.782 42.782 41.950 0.832 RESID 40 (L): H 7.782 7.782 8.309 -0.527 RESID 41 (I): N 115.608 115.608 118.271 -2.663 RESID 41 (I): HA 3.345 3.345 3.765 -0.420 RESID 41 (I): C 178.078 178.078 176.294 1.784 RESID 41 (I): CA 62.606 62.606 63.224 -0.618 RESID 41 (I): CB 36.606 36.606 36.498 0.108 RESID 41 (I): H 6.799 6.799 7.543 -0.744 RESID 42 (S): N 121.395 121.395 118.444 2.951 RESID 42 (S): HA 3.991 3.991 4.153 -0.162 RESID 42 (S): C 173.816 173.816 173.654 0.162 RESID 42 (S): CA 62.348 62.348 60.672 1.676 RESID 42 (S): CB 62.947 62.947 63.415 -0.468 RESID 42 (S): H 9.328 9.328 8.896 0.432 RESID 43 (M): N 123.672 123.672 120.720 2.952 RESID 43 (M): HA 4.449 4.449 4.631 -0.182 RESID 43 (M): C 175.128 175.128 175.990 -0.862 RESID 43 (M): CA 57.119 57.119 55.094 2.025 RESID 43 (M): CB 32.831 32.831 33.441 -0.610 RESID 43 (M): H 8.806 8.806 8.049 0.757 RESID 44 (Q): N 118.463 118.463 123.228 -4.765 RESID 44 (Q): HA 5.256 5.256 4.683 0.573 RESID 44 (Q): C 177.035 177.035 175.685 1.350 RESID 44 (Q): CA 54.304 54.304 55.405 -1.101 RESID 44 (Q): CB 32.083 32.083 29.864 2.219 RESID 44 (Q): H 8.947 8.947 8.748 0.199 RESID 45 (V): N 111.238 111.238 114.285 -3.047 RESID 45 (V): HA 5.297 5.297 4.655 0.642 RESID 45 (V): C 177.962 177.962 175.338 2.624 RESID 45 (V): CA 59.950 59.950 59.039 0.911 RESID 45 (V): CB 33.437 33.437 34.015 -0.578 RESID 45 (V): H 7.564 7.564 8.048 -0.484 RESID 46 (N): N 118.782 118.782 120.847 -2.065 RESID 46 (N): HA 4.716 4.716 4.737 -0.021 RESID 46 (N): C 174.812 174.812 174.782 0.030 RESID 46 (N): CA 51.680 51.680 52.269 -0.589 RESID 46 (N): CB 39.469 39.469 38.802 0.667 RESID 46 (N): H 8.556 8.556 8.281 0.275 RESID 47 (Q): N 112.810 112.810 116.624 -3.814 RESID 47 (Q): HA 4.549 4.549 4.256 0.293 RESID 47 (Q): C 172.365 172.365 173.872 -1.507 RESID 47 (Q): CA 53.013 53.013 54.999 -1.986 RESID 47 (Q): CB 32.841 32.841 32.085 0.756 RESID 47 (Q): H 7.663 7.663 7.595 0.068 RESID 48 (V): N 118.841 118.841 123.978 -5.137 RESID 48 (V): HA 4.184 4.184 3.962 0.222 RESID 48 (V): C 176.865 176.865 175.550 1.315 RESID 48 (V): CA 62.932 62.932 63.668 -0.736 RESID 48 (V): CB 31.788 31.788 31.660 0.128 RESID 48 (V): H 8.407 8.407 8.466 -0.059 RESID 49 (V): N 130.600 130.600 128.795 1.805 RESID 49 (V): HA 4.547 4.547 4.549 -0.002 RESID 49 (V): CA 59.419 59.419 59.221 0.198 RESID 49 (V): CB 33.236 33.236 33.456 -0.220 RESID 49 (V): H 9.165 9.165 9.205 -0.040 RESID 50 (P): HA 4.227 4.227 4.532 -0.305 RESID 50 (P): C 176.512 176.512 176.190 0.322 RESID 50 (P): CA 62.220 62.220 61.618 0.602 RESID 50 (P): CB 32.282 32.282 32.457 -0.175 RESID 51 (M): N 123.146 123.146 120.309 2.837 RESID 51 (M): HA 3.322 3.322 4.033 -0.711 RESID 51 (M): C 176.953 176.953 177.831 -0.878 RESID 51 (M): CA 58.534 58.534 57.818 0.716 RESID 51 (M): CB 32.593 32.593 32.972 -0.379 RESID 51 (M): H 8.598 8.598 8.361 0.237 RESID 52 (G): N 114.707 114.707 114.347 0.360 RESID 52 (G): C 173.693 173.693 174.299 -0.606 RESID 52 (G): CA 45.046 45.046 45.645 -0.599 RESID 52 (G): H 8.852 8.852 9.085 -0.233 RESID 53 (T): N 119.372 119.372 120.498 -1.126 RESID 53 (T): HA 4.143 4.143 4.321 -0.178 RESID 53 (T): C 173.482 173.482 174.605 -1.123 RESID 53 (T): CA 63.363 63.363 62.086 1.277 RESID 53 (T): CB 69.448 69.448 69.086 0.362 RESID 53 (T): H 7.706 7.706 7.853 -0.147 RESID 54 (T): N 125.168 125.168 123.181 1.987 RESID 54 (T): HA 4.137 4.137 4.151 -0.014 RESID 54 (T): C 173.018 173.018 174.211 -1.193 RESID 54 (T): CA 63.314 63.314 64.435 -1.121 RESID 54 (T): CB 68.846 68.846 69.331 -0.484 RESID 54 (T): H 8.914 8.914 8.635 0.279 RESID 55 (L): N 131.166 131.166 126.976 4.190 RESID 55 (L): HA 4.298 4.298 4.426 -0.128 RESID 55 (L): C 174.234 174.234 175.771 -1.537 RESID 55 (L): CA 55.132 55.132 54.431 0.701 RESID 55 (L): CB 42.317 42.317 43.016 -0.699 RESID 55 (L): H 9.006 9.006 8.838 0.168 RESID 56 (M): N 126.627 126.627 122.351 4.276 RESID 56 (M): HA 5.043 5.043 4.871 0.172 RESID 56 (M): CA 51.058 51.058 52.528 -1.470 RESID 56 (M): CB 31.593 31.593 33.123 -1.530 RESID 56 (M): H 8.028 8.028 8.639 -0.611 RESID 57 (P): HA 3.695 3.695 3.499 0.196 RESID 57 (P): C 176.780 176.780 176.420 0.360 RESID 57 (P): CA 66.142 66.142 64.428 1.714 RESID 57 (P): CB 32.795 32.795 31.379 1.416 RESID 58 (D): N 110.360 110.360 116.346 -5.986 RESID 58 (D): HA 4.436 4.436 4.617 -0.181 RESID 58 (D): C 176.945 176.945 175.918 1.027 RESID 58 (D): CA 54.660 54.660 53.937 0.723 RESID 58 (D): CB 39.716 39.716 40.569 -0.853 RESID 58 (D): H 8.036 8.036 8.502 -0.466 RESID 59 (M): N 116.951 116.951 117.411 -0.460 RESID 59 (M): HA 4.642 4.642 4.846 -0.204 RESID 59 (M): C 174.817 174.817 174.545 0.272 RESID 59 (M): CA 56.757 56.757 55.136 1.621 RESID 59 (M): CB 33.587 33.587 34.651 -1.064 RESID 59 (M): H 8.066 8.066 7.353 0.713 RESID 60 (V): N 117.470 117.470 120.477 -3.007 RESID 60 (V): HA 4.351 4.351 4.505 -0.154 RESID 60 (V): C 176.067 176.067 175.577 0.490 RESID 60 (V): CA 61.229 61.229 59.681 1.548 RESID 60 (V): CB 33.146 33.146 34.105 -0.959 RESID 60 (V): H 7.109 7.109 7.288 -0.179 RESID 61 (K): N 128.839 128.839 128.214 0.625 RESID 61 (K): HA 4.122 4.122 4.430 -0.308 RESID 61 (K): C 177.652 177.652 177.009 0.643 RESID 61 (K): CA 58.146 58.146 56.056 2.090 RESID 61 (K): CB 32.336 32.336 32.628 -0.292 RESID 61 (K): H 9.069 9.069 8.105 0.964 RESID 62 (G): N 113.363 113.363 109.126 4.237 RESID 62 (G): C 174.621 174.621 174.481 0.140 RESID 62 (G): CA 45.506 45.506 46.291 -0.785 RESID 62 (G): H 9.094 9.094 8.673 0.421 RESID 63 (Y): N 120.959 120.959 119.501 1.458 RESID 63 (Y): HA 3.971 3.971 4.487 -0.516 RESID 63 (Y): C 174.228 174.228 174.749 -0.521 RESID 63 (Y): CA 60.374 60.374 58.217 2.157 RESID 63 (Y): CB 39.040 39.040 39.920 -0.880 RESID 63 (Y): H 7.564 7.564 7.392 0.172 RESID 64 (A): N 129.533 129.533 122.874 6.659 RESID 64 (A): HA 4.425 4.425 4.538 -0.113 RESID 64 (A): CA 49.480 49.480 50.843 -1.363 RESID 64 (A): CB 19.620 19.620 19.116 0.504 RESID 64 (A): H 7.546 7.546 6.686 0.860 RESID 65 (P): HA 4.250 4.250 4.503 -0.253 RESID 65 (P): C 175.380 175.380 176.765 -1.385 RESID 65 (P): CA 62.712 62.712 62.334 0.378 RESID 65 (P): CB 32.210 32.210 32.430 -0.220 N HA C CA CB H RESID 2 (Q): -3.045 0.252 0.943 -1.063 0.435 -0.032 RESID 3 (E): -2.107 -0.064 1.812 0.763 1.389 0.286 RESID 4 (S): -1.909 0.225 -2.561 0.197 0.930 0.772 RESID 5 (V): -1.154 -0.261 -1.483 -0.044 -0.144 -0.329 RESID 6 (V): 0.102 0.253 -0.163 -0.376 2.036 0.864 RESID 7 (A): -2.734 0.206 0.666 0.410 0.398 0.299 RESID 8 (A): 2.256 0.045 -2.101 -1.685 0.067 1.030 RESID 9 (Q): -1.320 0.101 -1.885 -0.930 1.918 0.212 RESID 10 (L): -2.040 0.263 1.451 0.339 -0.805 -0.020 RESID 11 (I): 3.790 0.026 ----- 1.355 -0.085 0.344 RESID 12 (P): ----- -0.097 0.554 0.143 0.222 ----- RESID 13 (I): 3.051 -0.258 -2.837 0.987 0.108 -0.130 RESID 14 (N): -5.260 0.122 -0.149 0.342 0.667 -1.923 RESID 15 (T): 0.165 -0.464 -0.889 3.183 0.248 -0.148 RESID 16 (A): -3.349 0.056 -0.580 -1.500 0.197 -0.053 RESID 17 (L): -1.190 0.321 1.953 0.234 0.030 0.677 RESID 18 (T): 0.340 0.199 0.216 -1.243 -0.224 -0.029 RESID 19 (L): -2.503 -0.517 3.054 2.166 0.112 0.196 RESID 20 (V): 0.515 -0.058 1.064 0.881 -0.402 -0.059 RESID 21 (M): -1.316 -0.662 0.454 2.336 -2.065 -0.562 RESID 22 (M): -0.219 0.081 -0.756 0.550 0.555 0.336 RESID 23 (T): 5.191 0.126 0.186 -2.465 -0.937 0.909 RESID 24 (T): -1.222 0.439 0.618 -1.716 -0.211 -0.093 RESID 25 (R): -4.282 0.071 1.476 -0.363 2.017 0.243 RESID 26 (V): -0.533 0.124 -1.101 1.098 0.430 0.616 RESID 27 (V): -0.022 0.098 0.807 0.016 0.707 0.401 RESID 28 (S): 0.060 -0.377 ----- -0.677 0.142 0.006 RESID 29 (P): ----- 0.106 0.235 -0.032 2.248 ----- RESID 30 (T): 1.298 -0.497 0.624 1.041 -0.468 0.296 RESID 31 (G): -0.843 ----- 1.235 1.395 ----- -0.093 RESID 32 (I): 5.919 -0.044 ----- -0.840 2.077 0.594 RESID 33 (P): ----- 0.009 0.460 0.774 0.619 ----- RESID 34 (A): -2.504 -0.359 -0.066 0.107 1.239 -0.564 RESID 35 (E): 0.066 -0.082 -0.379 1.079 -0.482 0.518 RESID 36 (D): 0.078 0.052 0.409 0.716 -0.334 0.026 RESID 37 (I): -1.318 -0.317 ----- 1.281 -0.502 -0.450 RESID 38 (P): ----- -0.220 2.076 1.336 0.000 ----- RESID 39 (R): -1.724 -0.154 -1.781 -0.535 -0.974 -0.621 RESID 40 (L): -0.394 -0.306 0.750 0.377 0.832 -0.527 RESID 41 (I): -2.663 -0.420 1.784 -0.618 0.108 -0.744 RESID 42 (S): 2.951 -0.162 0.162 1.676 -0.468 0.432 RESID 43 (M): 2.952 -0.182 -0.862 2.025 -0.610 0.757 RESID 44 (Q): -4.765 0.573 1.350 -1.101 2.219 0.199 RESID 45 (V): -3.047 0.642 2.624 0.911 -0.578 -0.484 RESID 46 (N): -2.065 -0.021 0.030 -0.589 0.667 0.275 RESID 47 (Q): -3.814 0.293 -1.507 -1.986 0.756 0.068 RESID 48 (V): -5.137 0.222 1.315 -0.736 0.128 -0.059 RESID 49 (V): 1.805 -0.002 ----- 0.198 -0.220 -0.040 RESID 50 (P): ----- -0.305 0.322 0.602 -0.175 ----- RESID 51 (M): 2.837 -0.711 -0.878 0.716 -0.379 0.237 RESID 52 (G): 0.360 ----- -0.606 -0.599 ----- -0.233 RESID 53 (T): -1.126 -0.178 -1.123 1.277 0.362 -0.147 RESID 54 (T): 1.987 -0.014 -1.193 -1.121 -0.484 0.279 RESID 55 (L): 4.190 -0.128 -1.537 0.701 -0.699 0.168 RESID 56 (M): 4.276 0.172 ----- -1.470 -1.530 -0.611 RESID 57 (P): ----- 0.196 0.360 1.714 1.416 ----- RESID 58 (D): -5.986 -0.181 1.027 0.723 -0.853 -0.466 RESID 59 (M): -0.460 -0.204 0.272 1.621 -1.064 0.713 RESID 60 (V): -3.007 -0.154 0.490 1.548 -0.959 -0.179 RESID 61 (K): 0.625 -0.308 0.643 2.090 -0.292 0.964 RESID 62 (G): 4.237 ----- 0.140 -0.785 ----- 0.421 RESID 63 (Y): 1.458 -0.516 -0.521 2.157 -0.880 0.172 RESID 64 (A): 6.659 -0.113 ----- -1.363 0.504 0.860 RESID 65 (P): ----- -0.253 -1.385 0.378 -0.220 ----- DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 57 Average Difference: 0.279 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 68 Average Difference: 0.045 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 58 Average Difference: -0.089 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 65 Average Difference: -0.269 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 62 Average Difference: -0.123 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 57 Average Difference: -0.098 +/- 0.521 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.881 -0.178 RESID 1 (N): C 174.258 174.258 174.459 -0.201 RESID 1 (N): CA 53.192 53.192 53.581 -0.389 RESID 1 (N): CB 38.954 38.954 40.110 -1.156 RESID 2 (Q): N 120.041 120.041 123.406 -3.365 RESID 2 (Q): HA 4.323 4.323 4.019 0.304 RESID 2 (Q): C 176.004 176.004 175.064 0.940 RESID 2 (Q): CA 55.835 55.835 57.010 -1.175 RESID 2 (Q): CB 29.640 29.640 29.168 0.472 RESID 2 (Q): H 8.597 8.597 8.690 -0.093 RESID 3 (E): N 124.166 124.166 126.439 -2.273 RESID 3 (E): HA 4.294 4.294 4.438 -0.144 RESID 3 (E): C 177.305 177.305 175.451 1.854 RESID 3 (E): CA 56.597 56.597 55.597 1.000 RESID 3 (E): CB 32.196 32.196 30.865 1.331 RESID 3 (E): H 9.025 9.025 8.728 0.297 RESID 4 (S): N 118.222 118.222 120.820 -2.598 RESID 4 (S): HA 5.412 5.412 5.100 0.312 RESID 4 (S): C 171.713 171.713 173.932 -2.219 RESID 4 (S): CA 57.271 57.271 57.741 -0.470 RESID 4 (S): CB 66.319 66.319 65.016 1.303 RESID 4 (S): H 8.925 8.925 8.197 0.728 RESID 5 (V): N 122.304 122.304 122.909 -0.605 RESID 5 (V): HA 4.156 4.156 4.432 -0.276 RESID 5 (V): C 174.325 174.325 175.907 -1.582 RESID 5 (V): CA 63.408 63.408 63.504 -0.096 RESID 5 (V): CB 31.916 31.916 31.564 0.352 RESID 5 (V): H 8.506 8.506 8.764 -0.258 RESID 6 (V): N 126.068 126.068 125.225 0.843 RESID 6 (V): HA 4.512 4.512 4.293 0.219 RESID 6 (V): C 174.958 174.958 174.618 0.340 RESID 6 (V): CA 59.365 59.365 60.317 -0.952 RESID 6 (V): CB 36.189 36.189 35.183 1.006 RESID 6 (V): H 8.637 8.637 8.860 -0.223 RESID 7 (A): N 126.887 126.887 129.275 -2.388 RESID 7 (A): HA 4.441 4.441 4.301 0.140 RESID 7 (A): C 178.642 178.642 177.928 0.714 RESID 7 (A): CA 53.079 53.079 52.625 0.454 RESID 7 (A): CB 19.055 19.055 18.661 0.394 RESID 7 (A): H 8.318 8.318 8.313 0.005 RESID 8 (A): N 129.962 129.962 127.799 2.163 RESID 8 (A): HA 4.162 4.162 4.116 0.046 RESID 8 (A): C 174.975 174.975 177.076 -2.101 RESID 8 (A): CA 52.229 52.229 53.934 -1.704 RESID 8 (A): CB 19.350 19.350 19.270 0.080 RESID 8 (A): H 9.248 9.248 8.220 1.028 RESID 9 (Q): N 111.285 111.285 112.558 -1.273 RESID 9 (Q): HA 4.510 4.510 4.408 0.102 RESID 9 (Q): C 172.373 172.373 174.279 -1.906 RESID 9 (Q): CA 52.613 52.613 53.658 -1.045 RESID 9 (Q): CB 32.673 32.673 30.672 2.001 RESID 9 (Q): H 7.709 7.709 7.462 0.247 RESID 10 (L): N 120.553 120.553 122.247 -1.694 RESID 10 (L): HA 4.541 4.541 4.289 0.252 RESID 10 (L): C 177.120 177.120 175.525 1.595 RESID 10 (L): CA 56.329 56.329 56.120 0.209 RESID 10 (L): CB 41.176 41.176 42.114 -0.938 RESID 10 (L): H 8.501 8.501 8.498 0.003 RESID 11 (I): N 132.775 132.775 128.574 4.201 RESID 11 (I): HA 4.604 4.604 4.615 -0.011 RESID 11 (I): CA 59.247 59.247 57.707 1.540 RESID 11 (I): CB 39.630 39.630 40.447 -0.817 RESID 11 (I): H 9.329 9.329 8.918 0.411 RESID 12 (P): HA 4.392 4.392 4.449 -0.057 RESID 12 (P): C 176.644 176.644 176.288 0.356 RESID 12 (P): CA 61.904 61.904 61.762 0.142 RESID 12 (P): CB 32.576 32.576 32.205 0.371 RESID 13 (I): N 121.774 121.774 119.019 2.755 RESID 13 (I): HA 3.380 3.380 3.698 -0.318 RESID 13 (I): C 173.621 173.621 176.711 -3.090 RESID 13 (I): CA 63.705 63.705 62.221 1.484 RESID 13 (I): CB 38.836 38.836 39.024 -0.188 RESID 13 (I): H 7.938 7.938 8.080 -0.142 RESID 14 (N): N 117.013 117.013 123.764 -6.751 RESID 14 (N): HA 4.565 4.565 4.413 0.152 RESID 14 (N): C 173.943 173.943 173.680 0.263 RESID 14 (N): CA 55.344 55.344 55.108 0.236 RESID 14 (N): CB 37.014 37.014 37.151 -0.137 RESID 14 (N): H 7.240 7.240 9.181 -1.941 RESID 15 (T): N 116.580 116.580 115.338 1.242 RESID 15 (T): HA 3.966 3.966 4.430 -0.464 RESID 15 (T): C 172.956 172.956 173.726 -0.770 RESID 15 (T): CA 64.332 64.332 61.902 2.430 RESID 15 (T): CB 69.532 69.532 69.795 -0.263 RESID 15 (T): H 7.313 7.313 7.409 -0.096 RESID 16 (A): N 128.035 128.035 131.281 -3.246 RESID 16 (A): HA 4.246 4.246 4.223 0.023 RESID 16 (A): C 176.643 176.643 177.105 -0.462 RESID 16 (A): CA 50.750 50.750 52.282 -1.532 RESID 16 (A): CB 18.653 18.653 18.514 0.139 RESID 16 (A): H 8.545 8.545 8.827 -0.282 RESID 17 (L): N 125.094 125.094 126.500 -1.406 RESID 17 (L): HA 4.505 4.505 4.278 0.227 RESID 17 (L): C 178.848 178.848 177.143 1.705 RESID 17 (L): CA 56.127 56.127 55.643 0.484 RESID 17 (L): CB 42.573 42.573 42.752 -0.179 RESID 17 (L): H 9.114 9.114 8.312 0.802 RESID 18 (T): N 113.568 113.568 112.839 0.729 RESID 18 (T): HA 4.623 4.623 4.441 0.182 RESID 18 (T): C 175.028 175.028 174.656 0.372 RESID 18 (T): CA 58.935 58.935 60.553 -1.618 RESID 18 (T): CB 71.185 71.185 71.271 -0.086 RESID 18 (T): H 7.980 7.980 7.951 0.029 RESID 19 (L): N 121.118 121.118 122.070 -0.952 RESID 19 (L): HA 3.817 3.817 4.275 -0.458 RESID 19 (L): C 179.309 179.309 177.262 2.047 RESID 19 (L): CA 58.710 58.710 56.955 1.755 RESID 19 (L): CB 42.213 42.213 41.688 0.525 RESID 19 (L): H 8.882 8.882 8.620 0.262 RESID 20 (V): N 110.454 110.454 111.530 -1.076 RESID 20 (V): HA 4.021 4.021 4.121 -0.100 RESID 20 (V): C 176.778 176.778 175.722 1.056 RESID 20 (V): CA 63.377 63.377 63.923 -0.546 RESID 20 (V): CB 31.558 31.558 31.914 -0.356 RESID 20 (V): H 7.528 7.528 7.816 -0.288 RESID 21 (M): N 116.848 116.848 117.597 -0.749 RESID 21 (M): HA 3.940 3.940 4.580 -0.640 RESID 21 (M): C 175.514 175.514 175.243 0.271 RESID 21 (M): CA 57.965 57.965 55.644 2.321 RESID 21 (M): CB 32.889 32.889 34.869 -1.980 RESID 21 (M): H 7.518 7.518 8.029 -0.511 RESID 22 (M): N 116.986 116.986 117.269 -0.283 RESID 22 (M): HA 4.893 4.893 4.862 0.031 RESID 22 (M): C 173.981 173.981 174.796 -0.815 RESID 22 (M): CA 55.373 55.373 54.775 0.598 RESID 22 (M): CB 37.383 37.383 37.096 0.287 RESID 22 (M): H 7.709 7.709 7.318 0.391 RESID 23 (T): N 118.163 118.163 113.037 5.126 RESID 23 (T): HA 4.788 4.788 4.582 0.206 RESID 23 (T): C 172.307 172.307 172.521 -0.214 RESID 23 (T): CA 58.678 58.678 60.269 -1.591 RESID 23 (T): CB 69.836 69.836 69.999 -0.163 RESID 23 (T): H 9.041 9.041 8.261 0.780 RESID 24 (T): N 111.374 111.374 113.507 -2.133 RESID 24 (T): HA 5.691 5.691 5.054 0.637 RESID 24 (T): C 174.035 174.035 173.669 0.366 RESID 24 (T): CA 58.843 58.843 59.901 -1.058 RESID 24 (T): CB 71.456 71.456 70.661 0.795 RESID 24 (T): H 8.139 8.139 8.302 -0.163 RESID 25 (R): N 119.402 119.402 123.111 -3.709 RESID 25 (R): HA 4.575 4.575 4.444 0.131 RESID 25 (R): C 174.979 174.979 173.896 1.083 RESID 25 (R): CA 55.085 55.085 55.717 -0.632 RESID 25 (R): CB 35.806 35.806 33.831 1.975 RESID 25 (R): H 8.626 8.626 8.204 0.422 RESID 26 (V): N 124.668 124.668 125.027 -0.359 RESID 26 (V): HA 4.132 4.132 4.028 0.104 RESID 26 (V): C 174.893 174.893 176.372 -1.479 RESID 26 (V): CA 64.085 64.085 63.434 0.650 RESID 26 (V): CB 30.450 30.450 30.632 -0.182 RESID 26 (V): H 9.050 9.050 8.519 0.531 RESID 27 (V): N 123.136 123.136 122.541 0.595 RESID 27 (V): HA 4.649 4.649 4.511 0.138 RESID 27 (V): C 174.747 174.747 174.285 0.462 RESID 27 (V): CA 59.232 59.232 59.749 -0.517 RESID 27 (V): CB 36.205 36.205 35.265 0.940 RESID 27 (V): H 8.266 8.266 7.970 0.296 RESID 28 (S): N 116.564 116.564 116.176 0.388 RESID 28 (S): HA 4.535 4.535 4.928 -0.393 RESID 28 (S): CA 54.880 54.880 55.644 -0.764 RESID 28 (S): CB 64.922 64.922 64.639 0.283 RESID 28 (S): H 8.302 8.302 8.345 -0.043 RESID 29 (P): HA 4.774 4.774 4.688 0.086 RESID 29 (P): C 176.324 176.324 175.952 0.372 RESID 29 (P): CA 62.543 62.543 62.688 -0.145 RESID 29 (P): CB 34.561 34.561 32.333 2.228 RESID 30 (T): N 113.418 113.418 112.067 1.351 RESID 30 (T): HA 3.830 3.830 4.325 -0.495 RESID 30 (T): C 174.556 174.556 174.556 0.000 RESID 30 (T): CA 62.846 62.846 61.911 0.935 RESID 30 (T): CB 69.384 69.384 69.538 -0.154 RESID 30 (T): H 8.492 8.492 8.233 0.259 RESID 31 (G): N 109.224 109.224 109.393 -0.169 RESID 31 (G): C 174.722 174.722 173.365 1.357 RESID 31 (G): CA 44.844 44.844 43.570 1.274 RESID 31 (G): H 8.054 8.054 7.968 0.086 RESID 32 (I): N 128.549 128.549 122.611 5.938 RESID 32 (I): HA 3.959 3.959 3.992 -0.033 RESID 32 (I): CA 61.251 61.251 62.179 -0.928 RESID 32 (I): CB 39.665 39.665 37.597 2.068 RESID 32 (I): H 8.820 8.820 8.202 0.618 RESID 33 (P): HA 4.777 4.777 4.578 0.199 RESID 33 (P): C 177.878 177.878 177.282 0.596 RESID 33 (P): CA 63.110 63.110 62.439 0.671 RESID 33 (P): CB 32.793 32.793 32.174 0.619 RESID 34 (A): N 123.151 123.151 126.013 -2.862 RESID 34 (A): HA 3.722 3.722 4.044 -0.322 RESID 34 (A): C 179.547 179.547 179.500 0.047 RESID 34 (A): CA 54.835 54.835 54.867 -0.032 RESID 34 (A): CB 19.974 19.974 18.557 1.417 RESID 34 (A): H 7.973 7.973 8.798 -0.825 RESID 35 (E): N 116.421 116.421 117.278 -0.857 RESID 35 (E): HA 4.022 4.022 4.131 -0.109 RESID 35 (E): C 176.479 176.479 176.380 0.099 RESID 35 (E): CA 58.966 58.966 58.156 0.811 RESID 35 (E): CB 28.642 28.642 29.092 -0.450 RESID 35 (E): H 9.247 9.247 8.612 0.635 RESID 36 (D): N 118.097 118.097 118.789 -0.692 RESID 36 (D): HA 4.955 4.955 4.883 0.072 RESID 36 (D): C 176.823 176.823 176.705 0.118 RESID 36 (D): CA 54.568 54.568 53.870 0.698 RESID 36 (D): CB 40.971 40.971 40.541 0.430 RESID 36 (D): H 8.146 8.146 8.310 -0.164 RESID 37 (I): N 121.429 121.429 122.729 -1.300 RESID 37 (I): HA 3.636 3.636 3.976 -0.340 RESID 37 (I): CA 68.859 68.859 67.464 1.395 RESID 37 (I): CB 35.859 35.859 36.452 -0.593 RESID 37 (I): H 7.520 7.520 7.866 -0.346 RESID 38 (P): HA 4.183 4.183 4.403 -0.220 RESID 38 (P): C 179.052 179.052 176.979 2.073 RESID 38 (P): CA 65.906 65.906 64.577 1.329 RESID 38 (P): CB 31.030 31.030 31.037 -0.007 RESID 39 (R): N 115.064 115.064 116.931 -1.867 RESID 39 (R): HA 4.237 4.237 4.385 -0.148 RESID 39 (R): C 176.002 176.002 177.850 -1.848 RESID 39 (R): CA 57.362 57.362 57.912 -0.550 RESID 39 (R): CB 30.510 30.510 31.461 -0.951 RESID 39 (R): H 7.367 7.367 7.993 -0.626 RESID 40 (L): N 118.158 118.158 118.534 -0.376 RESID 40 (L): HA 4.080 4.080 4.364 -0.284 RESID 40 (L): C 177.804 177.804 177.080 0.724 RESID 40 (L): CA 55.770 55.770 55.501 0.269 RESID 40 (L): CB 42.782 42.782 41.872 0.910 RESID 40 (L): H 7.782 7.782 8.322 -0.540 RESID 41 (I): N 115.608 115.608 118.181 -2.573 RESID 41 (I): HA 3.345 3.345 3.791 -0.446 RESID 41 (I): C 178.078 178.078 176.238 1.840 RESID 41 (I): CA 62.606 62.606 63.309 -0.703 RESID 41 (I): CB 36.606 36.606 36.714 -0.108 RESID 41 (I): H 6.799 6.799 7.552 -0.753 RESID 42 (S): N 121.395 121.395 118.474 2.921 RESID 42 (S): HA 3.991 3.991 4.148 -0.157 RESID 42 (S): C 173.816 173.816 173.640 0.176 RESID 42 (S): CA 62.348 62.348 60.276 2.072 RESID 42 (S): CB 62.947 62.947 63.136 -0.189 RESID 42 (S): H 9.328 9.328 8.941 0.387 RESID 43 (M): N 123.672 123.672 122.689 0.983 RESID 43 (M): HA 4.449 4.449 4.649 -0.200 RESID 43 (M): C 175.128 175.128 176.265 -1.137 RESID 43 (M): CA 57.119 57.119 55.117 2.002 RESID 43 (M): CB 32.831 32.831 33.449 -0.618 RESID 43 (M): H 8.806 8.806 8.077 0.729 RESID 44 (Q): N 118.463 118.463 123.055 -4.592 RESID 44 (Q): HA 5.256 5.256 4.695 0.561 RESID 44 (Q): C 177.035 177.035 175.843 1.192 RESID 44 (Q): CA 54.304 54.304 55.528 -1.224 RESID 44 (Q): CB 32.083 32.083 29.838 2.245 RESID 44 (Q): H 8.947 8.947 8.740 0.207 RESID 45 (V): N 111.238 111.238 112.539 -1.301 RESID 45 (V): HA 5.297 5.297 4.746 0.551 RESID 45 (V): C 177.962 177.962 175.480 2.482 RESID 45 (V): CA 59.950 59.950 59.018 0.932 RESID 45 (V): CB 33.437 33.437 34.666 -1.229 RESID 45 (V): H 7.564 7.564 7.963 -0.399 RESID 46 (N): N 118.782 118.782 122.509 -3.727 RESID 46 (N): HA 4.716 4.716 4.763 -0.047 RESID 46 (N): C 174.812 174.812 174.394 0.418 RESID 46 (N): CA 51.680 51.680 52.639 -0.959 RESID 46 (N): CB 39.469 39.469 38.552 0.917 RESID 46 (N): H 8.556 8.556 8.583 -0.027 RESID 47 (Q): N 112.810 112.810 117.147 -4.337 RESID 47 (Q): HA 4.549 4.549 4.302 0.247 RESID 47 (Q): C 172.365 172.365 173.690 -1.325 RESID 47 (Q): CA 53.013 53.013 54.965 -1.952 RESID 47 (Q): CB 32.841 32.841 31.810 1.031 RESID 47 (Q): H 7.663 7.663 7.551 0.112 RESID 48 (V): N 118.841 118.841 124.582 -5.741 RESID 48 (V): HA 4.184 4.184 3.933 0.251 RESID 48 (V): C 176.865 176.865 175.561 1.304 RESID 48 (V): CA 62.932 62.932 63.796 -0.864 RESID 48 (V): CB 31.788 31.788 31.939 -0.151 RESID 48 (V): H 8.407 8.407 8.479 -0.072 RESID 49 (V): N 130.600 130.600 128.127 2.473 RESID 49 (V): HA 4.547 4.547 4.578 -0.031 RESID 49 (V): CA 59.419 59.419 59.051 0.368 RESID 49 (V): CB 33.236 33.236 33.161 0.075 RESID 49 (V): H 9.165 9.165 8.990 0.175 RESID 50 (P): HA 4.227 4.227 4.491 -0.264 RESID 50 (P): C 176.512 176.512 176.151 0.361 RESID 50 (P): CA 62.220 62.220 61.550 0.670 RESID 50 (P): CB 32.282 32.282 32.557 -0.275 RESID 51 (M): N 123.146 123.146 119.453 3.693 RESID 51 (M): HA 3.322 3.322 4.009 -0.687 RESID 51 (M): C 176.953 176.953 177.899 -0.946 RESID 51 (M): CA 58.534 58.534 57.783 0.751 RESID 51 (M): CB 32.593 32.593 32.929 -0.336 RESID 51 (M): H 8.598 8.598 8.273 0.325 RESID 52 (G): N 114.707 114.707 113.707 1.000 RESID 52 (G): C 173.693 173.693 174.381 -0.688 RESID 52 (G): CA 45.046 45.046 45.700 -0.654 RESID 52 (G): H 8.852 8.852 9.108 -0.256 RESID 53 (T): N 119.372 119.372 120.770 -1.398 RESID 53 (T): HA 4.143 4.143 4.271 -0.128 RESID 53 (T): C 173.482 173.482 174.466 -0.984 RESID 53 (T): CA 63.363 63.363 62.267 1.096 RESID 53 (T): CB 69.448 69.448 69.071 0.377 RESID 53 (T): H 7.706 7.706 7.908 -0.202 RESID 54 (T): N 125.168 125.168 123.773 1.395 RESID 54 (T): HA 4.137 4.137 4.141 -0.004 RESID 54 (T): C 173.018 173.018 174.182 -1.164 RESID 54 (T): CA 63.314 63.314 64.658 -1.344 RESID 54 (T): CB 68.846 68.846 69.348 -0.502 RESID 54 (T): H 8.914 8.914 8.650 0.264 RESID 55 (L): N 131.166 131.166 125.864 5.302 RESID 55 (L): HA 4.298 4.298 4.443 -0.145 RESID 55 (L): C 174.234 174.234 175.897 -1.663 RESID 55 (L): CA 55.132 55.132 54.085 1.047 RESID 55 (L): CB 42.317 42.317 42.139 0.178 RESID 55 (L): H 9.006 9.006 8.849 0.157 RESID 56 (M): N 126.627 126.627 123.003 3.624 RESID 56 (M): HA 5.043 5.043 4.853 0.190 RESID 56 (M): CA 51.058 51.058 52.513 -1.455 RESID 56 (M): CB 31.593 31.593 33.470 -1.877 RESID 56 (M): H 8.028 8.028 8.614 -0.586 RESID 57 (P): HA 3.695 3.695 3.521 0.174 RESID 57 (P): C 176.780 176.780 176.249 0.531 RESID 57 (P): CA 66.142 66.142 64.305 1.837 RESID 57 (P): CB 32.795 32.795 31.451 1.343 RESID 58 (D): N 110.360 110.360 116.397 -6.037 RESID 58 (D): HA 4.436 4.436 4.694 -0.258 RESID 58 (D): C 176.945 176.945 175.802 1.143 RESID 58 (D): CA 54.660 54.660 54.892 -0.232 RESID 58 (D): CB 39.716 39.716 40.766 -1.050 RESID 58 (D): H 8.036 8.036 8.497 -0.461 RESID 59 (M): N 116.951 116.951 117.007 -0.056 RESID 59 (M): HA 4.642 4.642 4.797 -0.155 RESID 59 (M): C 174.817 174.817 174.756 0.061 RESID 59 (M): CA 56.757 56.757 55.329 1.428 RESID 59 (M): CB 33.587 33.587 34.501 -0.913 RESID 59 (M): H 8.066 8.066 7.329 0.737 RESID 60 (V): N 117.470 117.470 120.448 -2.978 RESID 60 (V): HA 4.351 4.351 4.412 -0.061 RESID 60 (V): C 176.067 176.067 175.299 0.768 RESID 60 (V): CA 61.229 61.229 60.856 0.373 RESID 60 (V): CB 33.146 33.146 35.095 -1.949 RESID 60 (V): H 7.109 7.109 7.255 -0.146 RESID 61 (K): N 128.839 128.839 128.151 0.688 RESID 61 (K): HA 4.122 4.122 4.473 -0.351 RESID 61 (K): C 177.652 177.652 177.010 0.642 RESID 61 (K): CA 58.146 58.146 56.164 1.982 RESID 61 (K): CB 32.336 32.336 32.764 -0.428 RESID 61 (K): H 9.069 9.069 7.996 1.073 RESID 62 (G): N 113.363 113.363 109.329 4.034 RESID 62 (G): C 174.621 174.621 174.517 0.104 RESID 62 (G): CA 45.506 45.506 46.279 -0.773 RESID 62 (G): H 9.094 9.094 8.676 0.418 RESID 63 (Y): N 120.959 120.959 119.452 1.507 RESID 63 (Y): HA 3.971 3.971 4.464 -0.493 RESID 63 (Y): C 174.228 174.228 174.736 -0.508 RESID 63 (Y): CA 60.374 60.374 58.312 2.062 RESID 63 (Y): CB 39.040 39.040 39.861 -0.821 RESID 63 (Y): H 7.564 7.564 7.408 0.156 RESID 64 (A): N 129.533 129.533 122.984 6.549 RESID 64 (A): HA 4.425 4.425 4.516 -0.091 RESID 64 (A): CA 49.480 49.480 50.777 -1.297 RESID 64 (A): CB 19.620 19.620 19.229 0.391 RESID 64 (A): H 7.546 7.546 6.640 0.906 RESID 65 (P): HA 4.250 4.250 4.512 -0.262 RESID 65 (P): C 175.380 175.380 176.897 -1.517 RESID 65 (P): CA 62.712 62.712 62.279 0.433 RESID 65 (P): CB 32.210 32.210 32.434 -0.224 N HA C CA CB H RESID 2 (Q): -3.365 0.304 0.940 -1.175 0.472 -0.093 RESID 3 (E): -2.273 -0.144 1.854 1.000 1.331 0.297 RESID 4 (S): -2.598 0.312 -2.219 -0.470 1.303 0.728 RESID 5 (V): -0.605 -0.276 -1.582 -0.096 0.352 -0.258 RESID 6 (V): 0.843 0.219 0.340 -0.952 1.006 -0.223 RESID 7 (A): -2.388 0.140 0.714 0.454 0.394 0.005 RESID 8 (A): 2.163 0.046 -2.101 -1.704 0.080 1.028 RESID 9 (Q): -1.273 0.102 -1.906 -1.045 2.001 0.247 RESID 10 (L): -1.694 0.252 1.595 0.209 -0.938 0.003 RESID 11 (I): 4.201 -0.011 ----- 1.540 -0.817 0.411 RESID 12 (P): ----- -0.057 0.356 0.142 0.371 ----- RESID 13 (I): 2.755 -0.318 -3.090 1.484 -0.188 -0.142 RESID 14 (N): -6.751 0.152 0.263 0.236 -0.137 -1.941 RESID 15 (T): 1.242 -0.464 -0.770 2.430 -0.263 -0.096 RESID 16 (A): -3.246 0.023 -0.462 -1.532 0.139 -0.282 RESID 17 (L): -1.406 0.227 1.705 0.484 -0.179 0.802 RESID 18 (T): 0.729 0.182 0.372 -1.618 -0.086 0.029 RESID 19 (L): -0.952 -0.458 2.047 1.755 0.525 0.262 RESID 20 (V): -1.076 -0.100 1.056 -0.546 -0.356 -0.288 RESID 21 (M): -0.749 -0.640 0.271 2.321 -1.980 -0.511 RESID 22 (M): -0.283 0.031 -0.815 0.598 0.287 0.391 RESID 23 (T): 5.126 0.206 -0.214 -1.591 -0.163 0.780 RESID 24 (T): -2.133 0.637 0.366 -1.058 0.795 -0.163 RESID 25 (R): -3.709 0.131 1.083 -0.632 1.975 0.422 RESID 26 (V): -0.359 0.104 -1.479 0.650 -0.182 0.531 RESID 27 (V): 0.595 0.138 0.462 -0.517 0.940 0.296 RESID 28 (S): 0.388 -0.393 ----- -0.764 0.283 -0.043 RESID 29 (P): ----- 0.086 0.372 -0.145 2.228 ----- RESID 30 (T): 1.351 -0.495 0.000 0.935 -0.154 0.259 RESID 31 (G): -0.169 ----- 1.357 1.274 ----- 0.086 RESID 32 (I): 5.938 -0.033 ----- -0.928 2.068 0.618 RESID 33 (P): ----- 0.199 0.596 0.671 0.619 ----- RESID 34 (A): -2.862 -0.322 0.047 -0.032 1.417 -0.825 RESID 35 (E): -0.857 -0.109 0.099 0.811 -0.450 0.635 RESID 36 (D): -0.692 0.072 0.118 0.698 0.430 -0.164 RESID 37 (I): -1.300 -0.340 ----- 1.395 -0.593 -0.346 RESID 38 (P): ----- -0.220 2.073 1.329 -0.007 ----- RESID 39 (R): -1.867 -0.148 -1.848 -0.550 -0.951 -0.626 RESID 40 (L): -0.376 -0.284 0.724 0.269 0.910 -0.540 RESID 41 (I): -2.573 -0.446 1.840 -0.703 -0.108 -0.753 RESID 42 (S): 2.921 -0.157 0.176 2.072 -0.189 0.387 RESID 43 (M): 0.983 -0.200 -1.137 2.002 -0.618 0.729 RESID 44 (Q): -4.592 0.561 1.192 -1.224 2.245 0.207 RESID 45 (V): -1.301 0.551 2.482 0.932 -1.229 -0.399 RESID 46 (N): -3.727 -0.047 0.418 -0.959 0.917 -0.027 RESID 47 (Q): -4.337 0.247 -1.325 -1.952 1.031 0.112 RESID 48 (V): -5.741 0.251 1.304 -0.864 -0.151 -0.072 RESID 49 (V): 2.473 -0.031 ----- 0.368 0.075 0.175 RESID 50 (P): ----- -0.264 0.361 0.670 -0.275 ----- RESID 51 (M): 3.693 -0.687 -0.946 0.751 -0.336 0.325 RESID 52 (G): 1.000 ----- -0.688 -0.654 ----- -0.256 RESID 53 (T): -1.398 -0.128 -0.984 1.096 0.377 -0.202 RESID 54 (T): 1.395 -0.004 -1.164 -1.344 -0.502 0.264 RESID 55 (L): 5.302 -0.145 -1.663 1.047 0.178 0.157 RESID 56 (M): 3.624 0.190 ----- -1.455 -1.877 -0.586 RESID 57 (P): ----- 0.174 0.531 1.837 1.343 ----- RESID 58 (D): -6.037 -0.258 1.143 -0.232 -1.050 -0.461 RESID 59 (M): -0.056 -0.155 0.061 1.428 -0.913 0.737 RESID 60 (V): -2.978 -0.061 0.768 0.373 -1.949 -0.146 RESID 61 (K): 0.688 -0.351 0.642 1.982 -0.428 1.073 RESID 62 (G): 4.034 ----- 0.104 -0.773 ----- 0.418 RESID 63 (Y): 1.507 -0.493 -0.508 2.062 -0.821 0.156 RESID 64 (A): 6.549 -0.091 ----- -1.297 0.391 0.906 RESID 65 (P): ----- -0.262 -1.517 0.433 -0.224 ----- DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 57 Average Difference: 0.285 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 68 Average Difference: 0.041 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 58 Average Difference: -0.055 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 65 Average Difference: -0.162 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 62 Average Difference: -0.116 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 57 Average Difference: -0.071 +/- 0.526 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.815 -0.112 RESID 1 (N): C 174.258 174.258 174.148 0.110 RESID 1 (N): CA 53.192 53.192 53.014 0.179 RESID 1 (N): CB 38.954 38.954 39.026 -0.072 RESID 2 (Q): N 120.041 120.041 123.147 -3.106 RESID 2 (Q): HA 4.323 4.323 4.105 0.218 RESID 2 (Q): C 176.004 176.004 175.217 0.787 RESID 2 (Q): CA 55.835 55.835 56.237 -0.402 RESID 2 (Q): CB 29.640 29.640 29.081 0.559 RESID 2 (Q): H 8.597 8.597 8.589 0.008 RESID 3 (E): N 124.166 124.166 125.755 -1.589 RESID 3 (E): HA 4.294 4.294 4.572 -0.278 RESID 3 (E): C 177.305 177.305 175.150 2.155 RESID 3 (E): CA 56.597 56.597 55.109 1.488 RESID 3 (E): CB 32.196 32.196 31.481 0.715 RESID 3 (E): H 9.025 9.025 8.602 0.423 RESID 4 (S): N 118.222 118.222 120.754 -2.532 RESID 4 (S): HA 5.412 5.412 5.115 0.297 RESID 4 (S): C 171.713 171.713 173.933 -2.220 RESID 4 (S): CA 57.271 57.271 58.039 -0.768 RESID 4 (S): CB 66.319 66.319 65.016 1.303 RESID 4 (S): H 8.925 8.925 8.166 0.759 RESID 5 (V): N 122.304 122.304 124.164 -1.860 RESID 5 (V): HA 4.156 4.156 4.476 -0.320 RESID 5 (V): C 174.325 174.325 175.683 -1.358 RESID 5 (V): CA 63.408 63.408 63.872 -0.464 RESID 5 (V): CB 31.916 31.916 31.893 0.023 RESID 5 (V): H 8.506 8.506 8.783 -0.277 RESID 6 (V): N 126.068 126.068 126.298 -0.230 RESID 6 (V): HA 4.512 4.512 4.277 0.235 RESID 6 (V): C 174.958 174.958 174.807 0.151 RESID 6 (V): CA 59.365 59.365 60.027 -0.662 RESID 6 (V): CB 36.189 36.189 34.518 1.671 RESID 6 (V): H 8.637 8.637 8.580 0.057 RESID 7 (A): N 126.887 126.887 129.439 -2.552 RESID 7 (A): HA 4.441 4.441 4.264 0.177 RESID 7 (A): C 178.642 178.642 177.905 0.737 RESID 7 (A): CA 53.079 53.079 52.623 0.456 RESID 7 (A): CB 19.055 19.055 18.537 0.518 RESID 7 (A): H 8.318 8.318 8.100 0.218 RESID 8 (A): N 129.962 129.962 127.742 2.220 RESID 8 (A): HA 4.162 4.162 4.118 0.044 RESID 8 (A): C 174.975 174.975 177.062 -2.087 RESID 8 (A): CA 52.229 52.229 53.921 -1.692 RESID 8 (A): CB 19.350 19.350 19.264 0.086 RESID 8 (A): H 9.248 9.248 8.225 1.023 RESID 9 (Q): N 111.285 111.285 112.657 -1.372 RESID 9 (Q): HA 4.510 4.510 4.409 0.101 RESID 9 (Q): C 172.373 172.373 174.336 -1.963 RESID 9 (Q): CA 52.613 52.613 53.702 -1.089 RESID 9 (Q): CB 32.673 32.673 30.691 1.982 RESID 9 (Q): H 7.709 7.709 7.479 0.230 RESID 10 (L): N 120.553 120.553 122.063 -1.510 RESID 10 (L): HA 4.541 4.541 4.207 0.334 RESID 10 (L): C 177.120 177.120 175.607 1.513 RESID 10 (L): CA 56.329 56.329 56.375 -0.046 RESID 10 (L): CB 41.176 41.176 42.351 -1.175 RESID 10 (L): H 8.501 8.501 8.522 -0.021 RESID 11 (I): N 132.775 132.775 126.854 5.921 RESID 11 (I): HA 4.604 4.604 4.578 0.026 RESID 11 (I): CA 59.247 59.247 57.841 1.406 RESID 11 (I): CB 39.630 39.630 41.340 -1.710 RESID 11 (I): H 9.329 9.329 8.599 0.730 RESID 12 (P): HA 4.392 4.392 4.472 -0.080 RESID 12 (P): C 176.644 176.644 176.317 0.327 RESID 12 (P): CA 61.904 61.904 61.686 0.218 RESID 12 (P): CB 32.576 32.576 32.211 0.365 RESID 13 (I): N 121.774 121.774 120.337 1.437 RESID 13 (I): HA 3.380 3.380 3.737 -0.357 RESID 13 (I): C 173.621 173.621 176.215 -2.594 RESID 13 (I): CA 63.705 63.705 62.578 1.127 RESID 13 (I): CB 38.836 38.836 38.570 0.266 RESID 13 (I): H 7.938 7.938 8.135 -0.197 RESID 14 (N): N 117.013 117.013 121.760 -4.747 RESID 14 (N): HA 4.565 4.565 4.427 0.138 RESID 14 (N): C 173.943 173.943 174.078 -0.135 RESID 14 (N): CA 55.344 55.344 54.155 1.189 RESID 14 (N): CB 37.014 37.014 36.669 0.345 RESID 14 (N): H 7.240 7.240 9.065 -1.825 RESID 15 (T): N 116.580 116.580 117.024 -0.444 RESID 15 (T): HA 3.966 3.966 4.428 -0.462 RESID 15 (T): C 172.956 172.956 173.871 -0.915 RESID 15 (T): CA 64.332 64.332 62.178 2.154 RESID 15 (T): CB 69.532 69.532 69.751 -0.219 RESID 15 (T): H 7.313 7.313 7.536 -0.223 RESID 16 (A): N 128.035 128.035 131.776 -3.741 RESID 16 (A): HA 4.246 4.246 4.133 0.113 RESID 16 (A): C 176.643 176.643 177.208 -0.565 RESID 16 (A): CA 50.750 50.750 52.242 -1.492 RESID 16 (A): CB 18.653 18.653 18.540 0.113 RESID 16 (A): H 8.545 8.545 8.655 -0.110 RESID 17 (L): N 125.094 125.094 126.441 -1.347 RESID 17 (L): HA 4.505 4.505 4.195 0.310 RESID 17 (L): C 178.848 178.848 176.669 2.179 RESID 17 (L): CA 56.127 56.127 55.904 0.223 RESID 17 (L): CB 42.573 42.573 42.625 -0.052 RESID 17 (L): H 9.114 9.114 8.306 0.808 RESID 18 (T): N 113.568 113.568 112.999 0.569 RESID 18 (T): HA 4.623 4.623 4.437 0.186 RESID 18 (T): C 175.028 175.028 174.586 0.442 RESID 18 (T): CA 58.935 58.935 60.566 -1.631 RESID 18 (T): CB 71.185 71.185 71.275 -0.090 RESID 18 (T): H 7.980 7.980 7.956 0.024 RESID 19 (L): N 121.118 121.118 122.836 -1.718 RESID 19 (L): HA 3.817 3.817 4.371 -0.554 RESID 19 (L): C 179.309 179.309 176.035 3.274 RESID 19 (L): CA 58.710 58.710 56.516 2.194 RESID 19 (L): CB 42.213 42.213 42.021 0.192 RESID 19 (L): H 8.882 8.882 8.635 0.247 RESID 20 (V): N 110.454 110.454 111.074 -0.620 RESID 20 (V): HA 4.021 4.021 4.081 -0.060 RESID 20 (V): C 176.778 176.778 175.420 1.358 RESID 20 (V): CA 63.377 63.377 62.543 0.834 RESID 20 (V): CB 31.558 31.558 31.739 -0.181 RESID 20 (V): H 7.528 7.528 7.597 -0.069 RESID 21 (M): N 116.848 116.848 117.942 -1.094 RESID 21 (M): HA 3.940 3.940 4.603 -0.663 RESID 21 (M): C 175.514 175.514 175.205 0.309 RESID 21 (M): CA 57.965 57.965 55.747 2.218 RESID 21 (M): CB 32.889 32.889 34.692 -1.803 RESID 21 (M): H 7.518 7.518 8.030 -0.512 RESID 22 (M): N 116.986 116.986 117.526 -0.540 RESID 22 (M): HA 4.893 4.893 4.856 0.037 RESID 22 (M): C 173.981 173.981 174.869 -0.888 RESID 22 (M): CA 55.373 55.373 54.745 0.628 RESID 22 (M): CB 37.383 37.383 36.951 0.432 RESID 22 (M): H 7.709 7.709 7.417 0.292 RESID 23 (T): N 118.163 118.163 112.995 5.168 RESID 23 (T): HA 4.788 4.788 4.644 0.144 RESID 23 (T): C 172.307 172.307 172.482 -0.175 RESID 23 (T): CA 58.678 58.678 60.199 -1.521 RESID 23 (T): CB 69.836 69.836 70.657 -0.821 RESID 23 (T): H 9.041 9.041 8.184 0.857 RESID 24 (T): N 111.374 111.374 112.805 -1.431 RESID 24 (T): HA 5.691 5.691 5.168 0.523 RESID 24 (T): C 174.035 174.035 173.649 0.386 RESID 24 (T): CA 58.843 58.843 59.710 -0.867 RESID 24 (T): CB 71.456 71.456 71.381 0.075 RESID 24 (T): H 8.139 8.139 8.307 -0.168 RESID 25 (R): N 119.402 119.402 123.731 -4.329 RESID 25 (R): HA 4.575 4.575 4.468 0.107 RESID 25 (R): C 174.979 174.979 173.840 1.139 RESID 25 (R): CA 55.085 55.085 55.501 -0.416 RESID 25 (R): CB 35.806 35.806 34.269 1.537 RESID 25 (R): H 8.626 8.626 8.319 0.307 RESID 26 (V): N 124.668 124.668 125.700 -1.032 RESID 26 (V): HA 4.132 4.132 4.201 -0.069 RESID 26 (V): C 174.893 174.893 176.180 -1.287 RESID 26 (V): CA 64.085 64.085 62.520 1.565 RESID 26 (V): CB 30.450 30.450 29.915 0.535 RESID 26 (V): H 9.050 9.050 8.434 0.616 RESID 27 (V): N 123.136 123.136 123.708 -0.572 RESID 27 (V): HA 4.649 4.649 4.596 0.053 RESID 27 (V): C 174.747 174.747 174.121 0.626 RESID 27 (V): CA 59.232 59.232 59.170 0.062 RESID 27 (V): CB 36.205 36.205 35.136 1.069 RESID 27 (V): H 8.266 8.266 7.827 0.439 RESID 28 (S): N 116.564 116.564 115.835 0.729 RESID 28 (S): HA 4.535 4.535 4.922 -0.387 RESID 28 (S): CA 54.880 54.880 55.285 -0.405 RESID 28 (S): CB 64.922 64.922 64.602 0.320 RESID 28 (S): H 8.302 8.302 8.304 -0.002 RESID 29 (P): HA 4.774 4.774 4.701 0.073 RESID 29 (P): C 176.324 176.324 176.042 0.282 RESID 29 (P): CA 62.543 62.543 62.580 -0.037 RESID 29 (P): CB 34.561 34.561 32.619 1.942 RESID 30 (T): N 113.418 113.418 111.816 1.602 RESID 30 (T): HA 3.830 3.830 4.341 -0.511 RESID 30 (T): C 174.556 174.556 174.221 0.335 RESID 30 (T): CA 62.846 62.846 61.690 1.156 RESID 30 (T): CB 69.384 69.384 69.712 -0.328 RESID 30 (T): H 8.492 8.492 8.200 0.292 RESID 31 (G): N 109.224 109.224 109.507 -0.283 RESID 31 (G): C 174.722 174.722 173.399 1.323 RESID 31 (G): CA 44.844 44.844 43.434 1.411 RESID 31 (G): H 8.054 8.054 8.076 -0.022 RESID 32 (I): N 128.549 128.549 122.602 5.947 RESID 32 (I): HA 3.959 3.959 3.996 -0.037 RESID 32 (I): CA 61.251 61.251 62.163 -0.912 RESID 32 (I): CB 39.665 39.665 37.586 2.079 RESID 32 (I): H 8.820 8.820 8.131 0.689 RESID 33 (P): HA 4.777 4.777 4.582 0.195 RESID 33 (P): C 177.878 177.878 177.278 0.600 RESID 33 (P): CA 63.110 63.110 62.456 0.654 RESID 33 (P): CB 32.793 32.793 32.157 0.636 RESID 34 (A): N 123.151 123.151 126.175 -3.024 RESID 34 (A): HA 3.722 3.722 4.042 -0.320 RESID 34 (A): C 179.547 179.547 179.489 0.058 RESID 34 (A): CA 54.835 54.835 54.886 -0.051 RESID 34 (A): CB 19.974 19.974 18.556 1.418 RESID 34 (A): H 7.973 7.973 8.825 -0.852 RESID 35 (E): N 116.421 116.421 116.318 0.103 RESID 35 (E): HA 4.022 4.022 4.108 -0.086 RESID 35 (E): C 176.479 176.479 176.820 -0.341 RESID 35 (E): CA 58.966 58.966 57.883 1.083 RESID 35 (E): CB 28.642 28.642 29.115 -0.473 RESID 35 (E): H 9.247 9.247 8.733 0.514 RESID 36 (D): N 118.097 118.097 118.000 0.097 RESID 36 (D): HA 4.955 4.955 4.904 0.051 RESID 36 (D): C 176.823 176.823 176.423 0.400 RESID 36 (D): CA 54.568 54.568 53.863 0.705 RESID 36 (D): CB 40.971 40.971 41.314 -0.343 RESID 36 (D): H 8.146 8.146 8.116 0.030 RESID 37 (I): N 121.429 121.429 122.720 -1.291 RESID 37 (I): HA 3.636 3.636 3.965 -0.329 RESID 37 (I): CA 68.859 68.859 67.516 1.343 RESID 37 (I): CB 35.859 35.859 36.405 -0.546 RESID 37 (I): H 7.520 7.520 7.939 -0.419 RESID 38 (P): HA 4.183 4.183 4.400 -0.217 RESID 38 (P): C 179.052 179.052 177.305 1.747 RESID 38 (P): CA 65.906 65.906 64.116 1.790 RESID 38 (P): CB 31.030 31.030 30.854 0.176 RESID 39 (R): N 115.064 115.064 117.656 -2.592 RESID 39 (R): HA 4.237 4.237 4.360 -0.123 RESID 39 (R): C 176.002 176.002 177.850 -1.848 RESID 39 (R): CA 57.362 57.362 57.493 -0.131 RESID 39 (R): CB 30.510 30.510 30.994 -0.484 RESID 39 (R): H 7.367 7.367 7.956 -0.589 RESID 40 (L): N 118.158 118.158 118.538 -0.380 RESID 40 (L): HA 4.080 4.080 4.375 -0.295 RESID 40 (L): C 177.804 177.804 177.069 0.735 RESID 40 (L): CA 55.770 55.770 55.439 0.331 RESID 40 (L): CB 42.782 42.782 41.910 0.872 RESID 40 (L): H 7.782 7.782 8.312 -0.530 RESID 41 (I): N 115.608 115.608 118.235 -2.627 RESID 41 (I): HA 3.345 3.345 3.805 -0.460 RESID 41 (I): C 178.078 178.078 176.403 1.675 RESID 41 (I): CA 62.606 62.606 63.351 -0.745 RESID 41 (I): CB 36.606 36.606 36.646 -0.040 RESID 41 (I): H 6.799 6.799 7.549 -0.750 RESID 42 (S): N 121.395 121.395 118.164 3.231 RESID 42 (S): HA 3.991 3.991 4.103 -0.112 RESID 42 (S): C 173.816 173.816 173.580 0.236 RESID 42 (S): CA 62.348 62.348 59.943 2.405 RESID 42 (S): CB 62.947 62.947 63.112 -0.166 RESID 42 (S): H 9.328 9.328 8.993 0.335 RESID 43 (M): N 123.672 123.672 122.783 0.889 RESID 43 (M): HA 4.449 4.449 4.659 -0.210 RESID 43 (M): C 175.128 175.128 176.049 -0.921 RESID 43 (M): CA 57.119 57.119 55.159 1.960 RESID 43 (M): CB 32.831 32.831 33.510 -0.679 RESID 43 (M): H 8.806 8.806 8.091 0.715 RESID 44 (Q): N 118.463 118.463 122.575 -4.112 RESID 44 (Q): HA 5.256 5.256 4.752 0.504 RESID 44 (Q): C 177.035 177.035 175.649 1.386 RESID 44 (Q): CA 54.304 54.304 55.521 -1.217 RESID 44 (Q): CB 32.083 32.083 30.049 2.034 RESID 44 (Q): H 8.947 8.947 8.717 0.230 RESID 45 (V): N 111.238 111.238 113.843 -2.605 RESID 45 (V): HA 5.297 5.297 4.668 0.629 RESID 45 (V): C 177.962 177.962 175.668 2.294 RESID 45 (V): CA 59.950 59.950 58.891 1.059 RESID 45 (V): CB 33.437 33.437 34.003 -0.566 RESID 45 (V): H 7.564 7.564 7.990 -0.426 RESID 46 (N): N 118.782 118.782 122.191 -3.409 RESID 46 (N): HA 4.716 4.716 4.802 -0.086 RESID 46 (N): C 174.812 174.812 174.533 0.279 RESID 46 (N): CA 51.680 51.680 52.599 -0.919 RESID 46 (N): CB 39.469 39.469 38.563 0.906 RESID 46 (N): H 8.556 8.556 8.413 0.143 RESID 47 (Q): N 112.810 112.810 117.119 -4.309 RESID 47 (Q): HA 4.549 4.549 4.297 0.252 RESID 47 (Q): C 172.365 172.365 173.674 -1.309 RESID 47 (Q): CA 53.013 53.013 54.825 -1.812 RESID 47 (Q): CB 32.841 32.841 31.793 1.048 RESID 47 (Q): H 7.663 7.663 7.628 0.035 RESID 48 (V): N 118.841 118.841 124.462 -5.621 RESID 48 (V): HA 4.184 4.184 3.975 0.209 RESID 48 (V): C 176.865 176.865 175.370 1.495 RESID 48 (V): CA 62.932 62.932 63.742 -0.810 RESID 48 (V): CB 31.788 31.788 31.367 0.421 RESID 48 (V): H 8.407 8.407 8.468 -0.061 RESID 49 (V): N 130.600 130.600 128.691 1.909 RESID 49 (V): HA 4.547 4.547 4.587 -0.040 RESID 49 (V): CA 59.419 59.419 58.364 1.055 RESID 49 (V): CB 33.236 33.236 32.675 0.561 RESID 49 (V): H 9.165 9.165 9.038 0.127 RESID 50 (P): HA 4.227 4.227 4.573 -0.346 RESID 50 (P): C 176.512 176.512 176.191 0.321 RESID 50 (P): CA 62.220 62.220 61.505 0.715 RESID 50 (P): CB 32.282 32.282 32.520 -0.238 RESID 51 (M): N 123.146 123.146 119.581 3.565 RESID 51 (M): HA 3.322 3.322 3.971 -0.649 RESID 51 (M): C 176.953 176.953 177.764 -0.811 RESID 51 (M): CA 58.534 58.534 57.673 0.861 RESID 51 (M): CB 32.593 32.593 32.990 -0.397 RESID 51 (M): H 8.598 8.598 8.322 0.276 RESID 52 (G): N 114.707 114.707 114.313 0.394 RESID 52 (G): C 173.693 173.693 174.505 -0.812 RESID 52 (G): CA 45.046 45.046 45.716 -0.670 RESID 52 (G): H 8.852 8.852 9.149 -0.297 RESID 53 (T): N 119.372 119.372 120.677 -1.305 RESID 53 (T): HA 4.143 4.143 4.352 -0.209 RESID 53 (T): C 173.482 173.482 174.589 -1.107 RESID 53 (T): CA 63.363 63.363 62.847 0.516 RESID 53 (T): CB 69.448 69.448 68.996 0.452 RESID 53 (T): H 7.706 7.706 7.745 -0.039 RESID 54 (T): N 125.168 125.168 123.423 1.745 RESID 54 (T): HA 4.137 4.137 4.161 -0.024 RESID 54 (T): C 173.018 173.018 174.151 -1.133 RESID 54 (T): CA 63.314 63.314 64.922 -1.608 RESID 54 (T): CB 68.846 68.846 69.336 -0.490 RESID 54 (T): H 8.914 8.914 8.666 0.248 RESID 55 (L): N 131.166 131.166 126.695 4.471 RESID 55 (L): HA 4.298 4.298 4.510 -0.212 RESID 55 (L): C 174.234 174.234 175.668 -1.434 RESID 55 (L): CA 55.132 55.132 54.332 0.800 RESID 55 (L): CB 42.317 42.317 43.707 -1.390 RESID 55 (L): H 9.006 9.006 8.926 0.080 RESID 56 (M): N 126.627 126.627 123.447 3.180 RESID 56 (M): HA 5.043 5.043 4.878 0.165 RESID 56 (M): CA 51.058 51.058 52.485 -1.427 RESID 56 (M): CB 31.593 31.593 33.099 -1.506 RESID 56 (M): H 8.028 8.028 8.590 -0.562 RESID 57 (P): HA 3.695 3.695 3.491 0.204 RESID 57 (P): C 176.780 176.780 176.399 0.381 RESID 57 (P): CA 66.142 66.142 64.398 1.744 RESID 57 (P): CB 32.795 32.795 31.376 1.419 RESID 58 (D): N 110.360 110.360 116.386 -6.026 RESID 58 (D): HA 4.436 4.436 4.617 -0.181 RESID 58 (D): C 176.945 176.945 175.887 1.058 RESID 58 (D): CA 54.660 54.660 53.890 0.770 RESID 58 (D): CB 39.716 39.716 40.591 -0.875 RESID 58 (D): H 8.036 8.036 8.489 -0.453 RESID 59 (M): N 116.951 116.951 117.397 -0.446 RESID 59 (M): HA 4.642 4.642 4.814 -0.172 RESID 59 (M): C 174.817 174.817 174.617 0.200 RESID 59 (M): CA 56.757 56.757 55.155 1.602 RESID 59 (M): CB 33.587 33.587 34.312 -0.725 RESID 59 (M): H 8.066 8.066 7.346 0.720 RESID 60 (V): N 117.470 117.470 120.620 -3.150 RESID 60 (V): HA 4.351 4.351 4.465 -0.114 RESID 60 (V): C 176.067 176.067 175.375 0.692 RESID 60 (V): CA 61.229 61.229 60.577 0.652 RESID 60 (V): CB 33.146 33.146 34.789 -1.643 RESID 60 (V): H 7.109 7.109 7.310 -0.201 RESID 61 (K): N 128.839 128.839 127.906 0.933 RESID 61 (K): HA 4.122 4.122 4.440 -0.318 RESID 61 (K): C 177.652 177.652 177.048 0.604 RESID 61 (K): CA 58.146 58.146 56.237 1.909 RESID 61 (K): CB 32.336 32.336 32.729 -0.393 RESID 61 (K): H 9.069 9.069 8.144 0.925 RESID 62 (G): N 113.363 113.363 109.363 4.000 RESID 62 (G): C 174.621 174.621 174.485 0.136 RESID 62 (G): CA 45.506 45.506 46.270 -0.764 RESID 62 (G): H 9.094 9.094 8.676 0.418 RESID 63 (Y): N 120.959 120.959 119.479 1.480 RESID 63 (Y): HA 3.971 3.971 4.484 -0.513 RESID 63 (Y): C 174.228 174.228 174.723 -0.495 RESID 63 (Y): CA 60.374 60.374 58.236 2.138 RESID 63 (Y): CB 39.040 39.040 39.919 -0.878 RESID 63 (Y): H 7.564 7.564 7.397 0.167 RESID 64 (A): N 129.533 129.533 122.881 6.652 RESID 64 (A): HA 4.425 4.425 4.528 -0.103 RESID 64 (A): CA 49.480 49.480 50.833 -1.353 RESID 64 (A): CB 19.620 19.620 19.137 0.482 RESID 64 (A): H 7.546 7.546 6.663 0.882 RESID 65 (P): HA 4.250 4.250 4.506 -0.256 RESID 65 (P): C 175.380 175.380 176.811 -1.431 RESID 65 (P): CA 62.712 62.712 62.327 0.386 RESID 65 (P): CB 32.210 32.210 32.431 -0.222 N HA C CA CB H RESID 2 (Q): -3.106 0.218 0.787 -0.402 0.559 0.008 RESID 3 (E): -1.589 -0.278 2.155 1.488 0.715 0.423 RESID 4 (S): -2.532 0.297 -2.220 -0.768 1.303 0.759 RESID 5 (V): -1.860 -0.320 -1.358 -0.464 0.023 -0.277 RESID 6 (V): -0.230 0.235 0.151 -0.662 1.671 0.057 RESID 7 (A): -2.552 0.177 0.737 0.456 0.518 0.218 RESID 8 (A): 2.220 0.044 -2.087 -1.692 0.086 1.023 RESID 9 (Q): -1.372 0.101 -1.963 -1.089 1.982 0.230 RESID 10 (L): -1.510 0.334 1.513 -0.046 -1.175 -0.021 RESID 11 (I): 5.921 0.026 ----- 1.406 -1.710 0.730 RESID 12 (P): ----- -0.080 0.327 0.218 0.365 ----- RESID 13 (I): 1.437 -0.357 -2.594 1.127 0.266 -0.197 RESID 14 (N): -4.747 0.138 -0.135 1.189 0.345 -1.825 RESID 15 (T): -0.444 -0.462 -0.915 2.154 -0.219 -0.223 RESID 16 (A): -3.741 0.113 -0.565 -1.492 0.113 -0.110 RESID 17 (L): -1.347 0.310 2.179 0.223 -0.052 0.808 RESID 18 (T): 0.569 0.186 0.442 -1.631 -0.090 0.024 RESID 19 (L): -1.718 -0.554 3.274 2.194 0.192 0.247 RESID 20 (V): -0.620 -0.060 1.358 0.834 -0.181 -0.069 RESID 21 (M): -1.094 -0.663 0.309 2.218 -1.803 -0.512 RESID 22 (M): -0.540 0.037 -0.888 0.628 0.432 0.292 RESID 23 (T): 5.168 0.144 -0.175 -1.521 -0.821 0.857 RESID 24 (T): -1.431 0.523 0.386 -0.867 0.075 -0.168 RESID 25 (R): -4.329 0.107 1.139 -0.416 1.537 0.307 RESID 26 (V): -1.032 -0.069 -1.287 1.565 0.535 0.616 RESID 27 (V): -0.572 0.053 0.626 0.062 1.069 0.439 RESID 28 (S): 0.729 -0.387 ----- -0.405 0.320 -0.002 RESID 29 (P): ----- 0.073 0.282 -0.037 1.942 ----- RESID 30 (T): 1.602 -0.511 0.335 1.156 -0.328 0.292 RESID 31 (G): -0.283 ----- 1.323 1.411 ----- -0.022 RESID 32 (I): 5.947 -0.037 ----- -0.912 2.079 0.689 RESID 33 (P): ----- 0.195 0.600 0.654 0.636 ----- RESID 34 (A): -3.024 -0.320 0.058 -0.051 1.418 -0.852 RESID 35 (E): 0.103 -0.086 -0.341 1.083 -0.473 0.514 RESID 36 (D): 0.097 0.051 0.400 0.705 -0.343 0.030 RESID 37 (I): -1.291 -0.329 ----- 1.343 -0.546 -0.419 RESID 38 (P): ----- -0.217 1.747 1.790 0.176 ----- RESID 39 (R): -2.592 -0.123 -1.848 -0.131 -0.484 -0.589 RESID 40 (L): -0.380 -0.295 0.735 0.331 0.872 -0.530 RESID 41 (I): -2.627 -0.460 1.675 -0.745 -0.040 -0.750 RESID 42 (S): 3.231 -0.112 0.236 2.405 -0.166 0.335 RESID 43 (M): 0.889 -0.210 -0.921 1.960 -0.679 0.715 RESID 44 (Q): -4.112 0.504 1.386 -1.217 2.034 0.230 RESID 45 (V): -2.605 0.629 2.294 1.059 -0.566 -0.426 RESID 46 (N): -3.409 -0.086 0.279 -0.919 0.906 0.143 RESID 47 (Q): -4.309 0.252 -1.309 -1.812 1.048 0.035 RESID 48 (V): -5.621 0.209 1.495 -0.810 0.421 -0.061 RESID 49 (V): 1.909 -0.040 ----- 1.055 0.561 0.127 RESID 50 (P): ----- -0.346 0.321 0.715 -0.238 ----- RESID 51 (M): 3.565 -0.649 -0.811 0.861 -0.397 0.276 RESID 52 (G): 0.394 ----- -0.812 -0.670 ----- -0.297 RESID 53 (T): -1.305 -0.209 -1.107 0.516 0.452 -0.039 RESID 54 (T): 1.745 -0.024 -1.133 -1.608 -0.490 0.248 RESID 55 (L): 4.471 -0.212 -1.434 0.800 -1.390 0.080 RESID 56 (M): 3.180 0.165 ----- -1.427 -1.506 -0.562 RESID 57 (P): ----- 0.204 0.381 1.744 1.419 ----- RESID 58 (D): -6.026 -0.181 1.058 0.770 -0.875 -0.453 RESID 59 (M): -0.446 -0.172 0.200 1.602 -0.725 0.720 RESID 60 (V): -3.150 -0.114 0.692 0.652 -1.643 -0.201 RESID 61 (K): 0.933 -0.318 0.604 1.909 -0.393 0.925 RESID 62 (G): 4.000 ----- 0.136 -0.764 ----- 0.418 RESID 63 (Y): 1.480 -0.513 -0.495 2.138 -0.878 0.167 RESID 64 (A): 6.652 -0.103 ----- -1.353 0.482 0.882 RESID 65 (P): ----- -0.256 -1.431 0.386 -0.222 ----- DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 57 Average Difference: 0.374 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 68 Average Difference: 0.053 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 58 Average Difference: -0.102 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 65 Average Difference: -0.293 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 62 Average Difference: -0.130 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 57 Average Difference: -0.092 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.770 -0.067 RESID 1 (N): C 174.258 174.258 173.063 1.195 RESID 1 (N): CA 53.192 53.192 52.449 0.743 RESID 1 (N): CB 38.954 38.954 39.764 -0.810 RESID 2 (Q): N 120.041 120.041 123.191 -3.150 RESID 2 (Q): HA 4.323 4.323 4.091 0.232 RESID 2 (Q): C 176.004 176.004 175.634 0.370 RESID 2 (Q): CA 55.835 55.835 56.428 -0.593 RESID 2 (Q): CB 29.640 29.640 28.861 0.779 RESID 2 (Q): H 8.597 8.597 8.420 0.177 RESID 3 (E): N 124.166 124.166 126.345 -2.179 RESID 3 (E): HA 4.294 4.294 4.493 -0.199 RESID 3 (E): C 177.305 177.305 175.505 1.800 RESID 3 (E): CA 56.597 56.597 55.464 1.133 RESID 3 (E): CB 32.196 32.196 31.304 0.892 RESID 3 (E): H 9.025 9.025 8.554 0.471 RESID 4 (S): N 118.222 118.222 120.391 -2.169 RESID 4 (S): HA 5.412 5.412 5.104 0.308 RESID 4 (S): C 171.713 171.713 173.854 -2.141 RESID 4 (S): CA 57.271 57.271 57.863 -0.592 RESID 4 (S): CB 66.319 66.319 65.129 1.190 RESID 4 (S): H 8.925 8.925 8.274 0.651 RESID 5 (V): N 122.304 122.304 123.526 -1.222 RESID 5 (V): HA 4.156 4.156 4.498 -0.342 RESID 5 (V): C 174.325 174.325 175.653 -1.328 RESID 5 (V): CA 63.408 63.408 63.626 -0.218 RESID 5 (V): CB 31.916 31.916 31.459 0.458 RESID 5 (V): H 8.506 8.506 8.789 -0.283 RESID 6 (V): N 126.068 126.068 126.797 -0.729 RESID 6 (V): HA 4.512 4.512 4.279 0.233 RESID 6 (V): C 174.958 174.958 174.699 0.259 RESID 6 (V): CA 59.365 59.365 60.223 -0.858 RESID 6 (V): CB 36.189 36.189 34.301 1.888 RESID 6 (V): H 8.637 8.637 8.785 -0.148 RESID 7 (A): N 126.887 126.887 129.826 -2.939 RESID 7 (A): HA 4.441 4.441 4.175 0.266 RESID 7 (A): C 178.642 178.642 177.881 0.761 RESID 7 (A): CA 53.079 53.079 52.500 0.579 RESID 7 (A): CB 19.055 19.055 18.706 0.349 RESID 7 (A): H 8.318 8.318 8.067 0.251 RESID 8 (A): N 129.962 129.962 127.651 2.311 RESID 8 (A): HA 4.162 4.162 4.119 0.043 RESID 8 (A): C 174.975 174.975 177.053 -2.078 RESID 8 (A): CA 52.229 52.229 53.908 -1.679 RESID 8 (A): CB 19.350 19.350 19.252 0.098 RESID 8 (A): H 9.248 9.248 8.226 1.022 RESID 9 (Q): N 111.285 111.285 112.393 -1.108 RESID 9 (Q): HA 4.510 4.510 4.422 0.088 RESID 9 (Q): C 172.373 172.373 174.233 -1.860 RESID 9 (Q): CA 52.613 52.613 53.457 -0.844 RESID 9 (Q): CB 32.673 32.673 30.685 1.988 RESID 9 (Q): H 7.709 7.709 7.553 0.156 RESID 10 (L): N 120.553 120.553 122.234 -1.681 RESID 10 (L): HA 4.541 4.541 4.282 0.259 RESID 10 (L): C 177.120 177.120 175.577 1.543 RESID 10 (L): CA 56.329 56.329 56.173 0.156 RESID 10 (L): CB 41.176 41.176 42.230 -1.054 RESID 10 (L): H 8.501 8.501 8.421 0.080 RESID 11 (I): N 132.775 132.775 126.797 5.978 RESID 11 (I): HA 4.604 4.604 4.644 -0.040 RESID 11 (I): CA 59.247 59.247 57.556 1.691 RESID 11 (I): CB 39.630 39.630 39.960 -0.330 RESID 11 (I): H 9.329 9.329 8.865 0.464 RESID 12 (P): HA 4.392 4.392 4.444 -0.052 RESID 12 (P): C 176.644 176.644 176.281 0.363 RESID 12 (P): CA 61.904 61.904 61.712 0.192 RESID 12 (P): CB 32.576 32.576 32.189 0.387 RESID 13 (I): N 121.774 121.774 119.967 1.807 RESID 13 (I): HA 3.380 3.380 3.688 -0.308 RESID 13 (I): C 173.621 173.621 176.266 -2.645 RESID 13 (I): CA 63.705 63.705 62.689 1.016 RESID 13 (I): CB 38.836 38.836 38.655 0.181 RESID 13 (I): H 7.938 7.938 8.132 -0.194 RESID 14 (N): N 117.013 117.013 123.416 -6.403 RESID 14 (N): HA 4.565 4.565 4.426 0.139 RESID 14 (N): C 173.943 173.943 173.944 -0.001 RESID 14 (N): CA 55.344 55.344 54.814 0.530 RESID 14 (N): CB 37.014 37.014 36.326 0.688 RESID 14 (N): H 7.240 7.240 9.195 -1.955 RESID 15 (T): N 116.580 116.580 115.905 0.675 RESID 15 (T): HA 3.966 3.966 4.440 -0.474 RESID 15 (T): C 172.956 172.956 173.729 -0.773 RESID 15 (T): CA 64.332 64.332 61.094 3.237 RESID 15 (T): CB 69.532 69.532 69.784 -0.252 RESID 15 (T): H 7.313 7.313 7.549 -0.236 RESID 16 (A): N 128.035 128.035 131.911 -3.876 RESID 16 (A): HA 4.246 4.246 4.104 0.142 RESID 16 (A): C 176.643 176.643 176.570 0.073 RESID 16 (A): CA 50.750 50.750 52.432 -1.682 RESID 16 (A): CB 18.653 18.653 18.398 0.255 RESID 16 (A): H 8.545 8.545 8.634 -0.089 RESID 17 (L): N 125.094 125.094 125.512 -0.418 RESID 17 (L): HA 4.505 4.505 4.261 0.244 RESID 17 (L): C 178.848 178.848 177.012 1.836 RESID 17 (L): CA 56.127 56.127 55.787 0.340 RESID 17 (L): CB 42.573 42.573 42.577 -0.004 RESID 17 (L): H 9.114 9.114 8.313 0.801 RESID 18 (T): N 113.568 113.568 111.916 1.652 RESID 18 (T): HA 4.623 4.623 4.569 0.054 RESID 18 (T): C 175.028 175.028 174.988 0.040 RESID 18 (T): CA 58.935 58.935 59.915 -0.980 RESID 18 (T): CB 71.185 71.185 71.276 -0.091 RESID 18 (T): H 7.980 7.980 8.112 -0.132 RESID 19 (L): N 121.118 121.118 121.675 -0.557 RESID 19 (L): HA 3.817 3.817 4.257 -0.440 RESID 19 (L): C 179.309 179.309 176.568 2.741 RESID 19 (L): CA 58.710 58.710 56.548 2.162 RESID 19 (L): CB 42.213 42.213 41.780 0.433 RESID 19 (L): H 8.882 8.882 8.640 0.242 RESID 20 (V): N 110.454 110.454 110.134 0.320 RESID 20 (V): HA 4.021 4.021 4.140 -0.119 RESID 20 (V): C 176.778 176.778 175.913 0.865 RESID 20 (V): CA 63.377 63.377 63.116 0.261 RESID 20 (V): CB 31.558 31.558 31.973 -0.415 RESID 20 (V): H 7.528 7.528 7.608 -0.080 RESID 21 (M): N 116.848 116.848 118.004 -1.156 RESID 21 (M): HA 3.940 3.940 4.586 -0.646 RESID 21 (M): C 175.514 175.514 175.192 0.322 RESID 21 (M): CA 57.965 57.965 55.648 2.317 RESID 21 (M): CB 32.889 32.889 34.717 -1.828 RESID 21 (M): H 7.518 7.518 8.044 -0.526 RESID 22 (M): N 116.986 116.986 117.089 -0.103 RESID 22 (M): HA 4.893 4.893 4.882 0.011 RESID 22 (M): C 173.981 173.981 174.768 -0.787 RESID 22 (M): CA 55.373 55.373 54.780 0.593 RESID 22 (M): CB 37.383 37.383 37.191 0.193 RESID 22 (M): H 7.709 7.709 7.407 0.302 RESID 23 (T): N 118.163 118.163 113.019 5.144 RESID 23 (T): HA 4.788 4.788 4.658 0.130 RESID 23 (T): C 172.307 172.307 172.567 -0.260 RESID 23 (T): CA 58.678 58.678 60.313 -1.635 RESID 23 (T): CB 69.836 69.836 69.993 -0.157 RESID 23 (T): H 9.041 9.041 8.149 0.892 RESID 24 (T): N 111.374 111.374 113.107 -1.733 RESID 24 (T): HA 5.691 5.691 5.187 0.504 RESID 24 (T): C 174.035 174.035 173.595 0.440 RESID 24 (T): CA 58.843 58.843 59.725 -0.882 RESID 24 (T): CB 71.456 71.456 71.239 0.217 RESID 24 (T): H 8.139 8.139 8.335 -0.196 RESID 25 (R): N 119.402 119.402 123.698 -4.296 RESID 25 (R): HA 4.575 4.575 4.559 0.016 RESID 25 (R): C 174.979 174.979 173.861 1.118 RESID 25 (R): CA 55.085 55.085 55.515 -0.430 RESID 25 (R): CB 35.806 35.806 34.134 1.672 RESID 25 (R): H 8.626 8.626 8.299 0.327 RESID 26 (V): N 124.668 124.668 124.916 -0.248 RESID 26 (V): HA 4.132 4.132 4.004 0.128 RESID 26 (V): C 174.893 174.893 175.985 -1.092 RESID 26 (V): CA 64.085 64.085 63.500 0.585 RESID 26 (V): CB 30.450 30.450 30.718 -0.268 RESID 26 (V): H 9.050 9.050 8.411 0.640 RESID 27 (V): N 123.136 123.136 121.913 1.223 RESID 27 (V): HA 4.649 4.649 4.583 0.066 RESID 27 (V): C 174.747 174.747 173.871 0.876 RESID 27 (V): CA 59.232 59.232 59.471 -0.239 RESID 27 (V): CB 36.205 36.205 34.982 1.223 RESID 27 (V): H 8.266 8.266 7.938 0.328 RESID 28 (S): N 116.564 116.564 116.331 0.233 RESID 28 (S): HA 4.535 4.535 4.960 -0.425 RESID 28 (S): CA 54.880 54.880 55.712 -0.831 RESID 28 (S): CB 64.922 64.922 64.856 0.065 RESID 28 (S): H 8.302 8.302 8.382 -0.080 RESID 29 (P): HA 4.774 4.774 4.690 0.084 RESID 29 (P): C 176.324 176.324 175.938 0.386 RESID 29 (P): CA 62.543 62.543 62.716 -0.173 RESID 29 (P): CB 34.561 34.561 32.251 2.310 RESID 30 (T): N 113.418 113.418 112.183 1.235 RESID 30 (T): HA 3.830 3.830 4.344 -0.514 RESID 30 (T): C 174.556 174.556 174.414 0.142 RESID 30 (T): CA 62.846 62.846 61.934 0.912 RESID 30 (T): CB 69.384 69.384 69.796 -0.411 RESID 30 (T): H 8.492 8.492 8.221 0.271 RESID 31 (G): N 109.224 109.224 109.243 -0.019 RESID 31 (G): C 174.722 174.722 173.375 1.347 RESID 31 (G): CA 44.844 44.844 43.583 1.262 RESID 31 (G): H 8.054 8.054 7.981 0.073 RESID 32 (I): N 128.549 128.549 122.480 6.069 RESID 32 (I): HA 3.959 3.959 4.014 -0.055 RESID 32 (I): CA 61.251 61.251 62.175 -0.924 RESID 32 (I): CB 39.665 39.665 37.527 2.138 RESID 32 (I): H 8.820 8.820 7.942 0.878 RESID 33 (P): HA 4.777 4.777 4.596 0.181 RESID 33 (P): C 177.878 177.878 177.358 0.520 RESID 33 (P): CA 63.110 63.110 62.357 0.753 RESID 33 (P): CB 32.793 32.793 32.180 0.613 RESID 34 (A): N 123.151 123.151 125.805 -2.654 RESID 34 (A): HA 3.722 3.722 4.043 -0.321 RESID 34 (A): C 179.547 179.547 179.499 0.048 RESID 34 (A): CA 54.835 54.835 54.857 -0.022 RESID 34 (A): CB 19.974 19.974 18.558 1.417 RESID 34 (A): H 7.973 7.973 8.714 -0.741 RESID 35 (E): N 116.421 116.421 117.307 -0.886 RESID 35 (E): HA 4.022 4.022 4.126 -0.104 RESID 35 (E): C 176.479 176.479 176.407 0.072 RESID 35 (E): CA 58.966 58.966 58.165 0.801 RESID 35 (E): CB 28.642 28.642 29.105 -0.463 RESID 35 (E): H 9.247 9.247 8.605 0.642 RESID 36 (D): N 118.097 118.097 118.788 -0.691 RESID 36 (D): HA 4.955 4.955 4.886 0.069 RESID 36 (D): C 176.823 176.823 176.703 0.120 RESID 36 (D): CA 54.568 54.568 53.836 0.732 RESID 36 (D): CB 40.971 40.971 40.504 0.467 RESID 36 (D): H 8.146 8.146 8.301 -0.155 RESID 37 (I): N 121.429 121.429 122.796 -1.367 RESID 37 (I): HA 3.636 3.636 3.976 -0.340 RESID 37 (I): CA 68.859 68.859 67.567 1.292 RESID 37 (I): CB 35.859 35.859 36.373 -0.514 RESID 37 (I): H 7.520 7.520 7.934 -0.414 RESID 38 (P): HA 4.183 4.183 4.409 -0.226 RESID 38 (P): C 179.052 179.052 177.273 1.779 RESID 38 (P): CA 65.906 65.906 64.165 1.741 RESID 38 (P): CB 31.030 31.030 30.824 0.206 RESID 39 (R): N 115.064 115.064 117.587 -2.523 RESID 39 (R): HA 4.237 4.237 4.347 -0.110 RESID 39 (R): C 176.002 176.002 178.073 -2.071 RESID 39 (R): CA 57.362 57.362 57.755 -0.393 RESID 39 (R): CB 30.510 30.510 30.937 -0.427 RESID 39 (R): H 7.367 7.367 7.885 -0.518 RESID 40 (L): N 118.158 118.158 119.330 -1.172 RESID 40 (L): HA 4.080 4.080 4.318 -0.238 RESID 40 (L): C 177.804 177.804 177.180 0.624 RESID 40 (L): CA 55.770 55.770 55.892 -0.122 RESID 40 (L): CB 42.782 42.782 41.727 1.055 RESID 40 (L): H 7.782 7.782 8.397 -0.615 RESID 41 (I): N 115.608 115.608 118.185 -2.577 RESID 41 (I): HA 3.345 3.345 3.736 -0.391 RESID 41 (I): C 178.078 178.078 175.680 2.398 RESID 41 (I): CA 62.606 62.606 63.775 -1.169 RESID 41 (I): CB 36.606 36.606 36.420 0.186 RESID 41 (I): H 6.799 6.799 7.528 -0.729 RESID 42 (S): N 121.395 121.395 116.802 4.593 RESID 42 (S): HA 3.991 3.991 4.077 -0.086 RESID 42 (S): C 173.816 173.816 174.353 -0.537 RESID 42 (S): CA 62.348 62.348 60.289 2.058 RESID 42 (S): CB 62.947 62.947 62.639 0.307 RESID 42 (S): H 9.328 9.328 9.114 0.214 RESID 43 (M): N 123.672 123.672 122.734 0.938 RESID 43 (M): HA 4.449 4.449 4.458 -0.009 RESID 43 (M): C 175.128 175.128 176.210 -1.082 RESID 43 (M): CA 57.119 57.119 56.041 1.078 RESID 43 (M): CB 32.831 32.831 32.758 0.073 RESID 43 (M): H 8.806 8.806 8.028 0.778 RESID 44 (Q): N 118.463 118.463 121.901 -3.438 RESID 44 (Q): HA 5.256 5.256 4.925 0.331 RESID 44 (Q): C 177.035 177.035 176.112 0.923 RESID 44 (Q): CA 54.304 54.304 54.927 -0.623 RESID 44 (Q): CB 32.083 32.083 30.486 1.597 RESID 44 (Q): H 8.947 8.947 8.637 0.310 RESID 45 (V): N 111.238 111.238 115.184 -3.946 RESID 45 (V): HA 5.297 5.297 4.699 0.598 RESID 45 (V): C 177.962 177.962 175.768 2.194 RESID 45 (V): CA 59.950 59.950 60.017 -0.067 RESID 45 (V): CB 33.437 33.437 33.170 0.266 RESID 45 (V): H 7.564 7.564 7.935 -0.371 RESID 46 (N): N 118.782 118.782 121.472 -2.690 RESID 46 (N): HA 4.716 4.716 4.718 -0.002 RESID 46 (N): C 174.812 174.812 174.902 -0.090 RESID 46 (N): CA 51.680 51.680 52.195 -0.515 RESID 46 (N): CB 39.469 39.469 38.831 0.638 RESID 46 (N): H 8.556 8.556 8.703 -0.147 RESID 47 (Q): N 112.810 112.810 116.867 -4.057 RESID 47 (Q): HA 4.549 4.549 4.276 0.273 RESID 47 (Q): C 172.365 172.365 173.877 -1.512 RESID 47 (Q): CA 53.013 53.013 54.892 -1.879 RESID 47 (Q): CB 32.841 32.841 32.170 0.671 RESID 47 (Q): H 7.663 7.663 7.650 0.013 RESID 48 (V): N 118.841 118.841 124.607 -5.766 RESID 48 (V): HA 4.184 4.184 3.915 0.269 RESID 48 (V): C 176.865 176.865 175.301 1.564 RESID 48 (V): CA 62.932 62.932 63.697 -0.765 RESID 48 (V): CB 31.788 31.788 31.898 -0.110 RESID 48 (V): H 8.407 8.407 8.448 -0.041 RESID 49 (V): N 130.600 130.600 128.212 2.388 RESID 49 (V): HA 4.547 4.547 4.604 -0.057 RESID 49 (V): CA 59.419 59.419 58.188 1.232 RESID 49 (V): CB 33.236 33.236 32.919 0.318 RESID 49 (V): H 9.165 9.165 8.930 0.235 RESID 50 (P): HA 4.227 4.227 4.599 -0.372 RESID 50 (P): C 176.512 176.512 176.187 0.325 RESID 50 (P): CA 62.220 62.220 61.458 0.762 RESID 50 (P): CB 32.282 32.282 32.618 -0.336 RESID 51 (M): N 123.146 123.146 118.485 4.661 RESID 51 (M): HA 3.322 3.322 4.085 -0.763 RESID 51 (M): C 176.953 176.953 177.879 -0.926 RESID 51 (M): CA 58.534 58.534 57.512 1.022 RESID 51 (M): CB 32.593 32.593 33.256 -0.663 RESID 51 (M): H 8.598 8.598 8.241 0.357 RESID 52 (G): N 114.707 114.707 112.905 1.802 RESID 52 (G): C 173.693 173.693 174.396 -0.703 RESID 52 (G): CA 45.046 45.046 45.850 -0.804 RESID 52 (G): H 8.852 8.852 9.037 -0.185 RESID 53 (T): N 119.372 119.372 120.007 -0.635 RESID 53 (T): HA 4.143 4.143 4.411 -0.268 RESID 53 (T): C 173.482 173.482 174.485 -1.003 RESID 53 (T): CA 63.363 63.363 62.361 1.002 RESID 53 (T): CB 69.448 69.448 69.151 0.297 RESID 53 (T): H 7.706 7.706 7.556 0.150 RESID 54 (T): N 125.168 125.168 123.361 1.807 RESID 54 (T): HA 4.137 4.137 4.167 -0.030 RESID 54 (T): C 173.018 173.018 174.268 -1.250 RESID 54 (T): CA 63.314 63.314 64.743 -1.429 RESID 54 (T): CB 68.846 68.846 69.264 -0.418 RESID 54 (T): H 8.914 8.914 8.648 0.266 RESID 55 (L): N 131.166 131.166 126.269 4.897 RESID 55 (L): HA 4.298 4.298 4.414 -0.116 RESID 55 (L): C 174.234 174.234 175.843 -1.609 RESID 55 (L): CA 55.132 55.132 54.406 0.726 RESID 55 (L): CB 42.317 42.317 43.081 -0.763 RESID 55 (L): H 9.006 9.006 8.847 0.159 RESID 56 (M): N 126.627 126.627 121.757 4.870 RESID 56 (M): HA 5.043 5.043 4.867 0.176 RESID 56 (M): CA 51.058 51.058 52.518 -1.460 RESID 56 (M): CB 31.593 31.593 33.431 -1.839 RESID 56 (M): H 8.028 8.028 8.573 -0.545 RESID 57 (P): HA 3.695 3.695 3.561 0.134 RESID 57 (P): C 176.780 176.780 176.291 0.489 RESID 57 (P): CA 66.142 66.142 64.341 1.801 RESID 57 (P): CB 32.795 32.795 31.494 1.301 RESID 58 (D): N 110.360 110.360 116.516 -6.156 RESID 58 (D): HA 4.436 4.436 4.698 -0.262 RESID 58 (D): C 176.945 176.945 175.782 1.163 RESID 58 (D): CA 54.660 54.660 54.866 -0.206 RESID 58 (D): CB 39.716 39.716 40.543 -0.827 RESID 58 (D): H 8.036 8.036 8.528 -0.492 RESID 59 (M): N 116.951 116.951 116.844 0.107 RESID 59 (M): HA 4.642 4.642 4.792 -0.150 RESID 59 (M): C 174.817 174.817 174.583 0.234 RESID 59 (M): CA 56.757 56.757 55.468 1.289 RESID 59 (M): CB 33.587 33.587 34.983 -1.397 RESID 59 (M): H 8.066 8.066 7.368 0.698 RESID 60 (V): N 117.470 117.470 120.327 -2.857 RESID 60 (V): HA 4.351 4.351 4.544 -0.193 RESID 60 (V): C 176.067 176.067 175.816 0.251 RESID 60 (V): CA 61.229 61.229 59.358 1.871 RESID 60 (V): CB 33.146 33.146 33.705 -0.559 RESID 60 (V): H 7.109 7.109 7.252 -0.143 RESID 61 (K): N 128.839 128.839 127.097 1.742 RESID 61 (K): HA 4.122 4.122 4.437 -0.315 RESID 61 (K): C 177.652 177.652 176.944 0.708 RESID 61 (K): CA 58.146 58.146 55.816 2.330 RESID 61 (K): CB 32.336 32.336 32.662 -0.326 RESID 61 (K): H 9.069 9.069 8.620 0.449 RESID 62 (G): N 113.363 113.363 110.005 3.358 RESID 62 (G): C 174.621 174.621 174.359 0.262 RESID 62 (G): CA 45.506 45.506 46.319 -0.813 RESID 62 (G): H 9.094 9.094 8.684 0.410 RESID 63 (Y): N 120.959 120.959 118.950 2.009 RESID 63 (Y): HA 3.971 3.971 4.442 -0.471 RESID 63 (Y): C 174.228 174.228 174.243 -0.015 RESID 63 (Y): CA 60.374 60.374 58.332 2.042 RESID 63 (Y): CB 39.040 39.040 40.050 -1.010 RESID 63 (Y): H 7.564 7.564 7.525 0.039 RESID 64 (A): N 129.533 129.533 123.095 6.438 RESID 64 (A): HA 4.425 4.425 4.595 -0.170 RESID 64 (A): CA 49.480 49.480 50.904 -1.424 RESID 64 (A): CB 19.620 19.620 19.053 0.567 RESID 64 (A): H 7.546 7.546 6.710 0.836 RESID 65 (P): HA 4.250 4.250 4.522 -0.272 RESID 65 (P): C 175.380 175.380 176.893 -1.513 RESID 65 (P): CA 62.712 62.712 62.321 0.391 RESID 65 (P): CB 32.210 32.210 32.368 -0.158 N HA C CA CB H RESID 2 (Q): -3.150 0.232 0.370 -0.593 0.779 0.177 RESID 3 (E): -2.179 -0.199 1.800 1.133 0.892 0.471 RESID 4 (S): -2.169 0.308 -2.141 -0.592 1.190 0.651 RESID 5 (V): -1.222 -0.342 -1.328 -0.218 0.458 -0.283 RESID 6 (V): -0.729 0.233 0.259 -0.858 1.888 -0.148 RESID 7 (A): -2.939 0.266 0.761 0.579 0.349 0.251 RESID 8 (A): 2.311 0.043 -2.078 -1.679 0.098 1.022 RESID 9 (Q): -1.108 0.088 -1.860 -0.844 1.988 0.156 RESID 10 (L): -1.681 0.259 1.543 0.156 -1.054 0.080 RESID 11 (I): 5.978 -0.040 ----- 1.691 -0.330 0.464 RESID 12 (P): ----- -0.052 0.363 0.192 0.387 ----- RESID 13 (I): 1.807 -0.308 -2.645 1.016 0.181 -0.194 RESID 14 (N): -6.403 0.139 -0.001 0.530 0.688 -1.955 RESID 15 (T): 0.675 -0.474 -0.773 3.237 -0.252 -0.236 RESID 16 (A): -3.876 0.142 0.073 -1.682 0.255 -0.089 RESID 17 (L): -0.418 0.244 1.836 0.340 -0.004 0.801 RESID 18 (T): 1.652 0.054 0.040 -0.980 -0.091 -0.132 RESID 19 (L): -0.557 -0.440 2.741 2.162 0.433 0.242 RESID 20 (V): 0.320 -0.119 0.865 0.261 -0.415 -0.080 RESID 21 (M): -1.156 -0.646 0.322 2.317 -1.828 -0.526 RESID 22 (M): -0.103 0.011 -0.787 0.593 0.193 0.302 RESID 23 (T): 5.144 0.130 -0.260 -1.635 -0.157 0.892 RESID 24 (T): -1.733 0.504 0.440 -0.882 0.217 -0.196 RESID 25 (R): -4.296 0.016 1.118 -0.430 1.672 0.327 RESID 26 (V): -0.248 0.128 -1.092 0.585 -0.268 0.640 RESID 27 (V): 1.223 0.066 0.876 -0.239 1.223 0.328 RESID 28 (S): 0.233 -0.425 ----- -0.831 0.065 -0.080 RESID 29 (P): ----- 0.084 0.386 -0.173 2.310 ----- RESID 30 (T): 1.235 -0.514 0.142 0.912 -0.411 0.271 RESID 31 (G): -0.019 ----- 1.347 1.262 ----- 0.073 RESID 32 (I): 6.069 -0.055 ----- -0.924 2.138 0.878 RESID 33 (P): ----- 0.181 0.520 0.753 0.613 ----- RESID 34 (A): -2.654 -0.321 0.048 -0.022 1.417 -0.741 RESID 35 (E): -0.886 -0.104 0.072 0.801 -0.463 0.642 RESID 36 (D): -0.691 0.069 0.120 0.732 0.467 -0.155 RESID 37 (I): -1.367 -0.340 ----- 1.292 -0.514 -0.414 RESID 38 (P): ----- -0.226 1.779 1.741 0.206 ----- RESID 39 (R): -2.523 -0.110 -2.071 -0.393 -0.427 -0.518 RESID 40 (L): -1.172 -0.238 0.624 -0.122 1.055 -0.615 RESID 41 (I): -2.577 -0.391 2.398 -1.169 0.186 -0.729 RESID 42 (S): 4.593 -0.086 -0.537 2.058 0.307 0.214 RESID 43 (M): 0.938 -0.009 -1.082 1.078 0.073 0.778 RESID 44 (Q): -3.438 0.331 0.923 -0.623 1.597 0.310 RESID 45 (V): -3.946 0.598 2.194 -0.067 0.266 -0.371 RESID 46 (N): -2.690 -0.002 -0.090 -0.515 0.638 -0.147 RESID 47 (Q): -4.057 0.273 -1.512 -1.879 0.671 0.013 RESID 48 (V): -5.766 0.269 1.564 -0.765 -0.110 -0.041 RESID 49 (V): 2.388 -0.057 ----- 1.232 0.318 0.235 RESID 50 (P): ----- -0.372 0.325 0.762 -0.336 ----- RESID 51 (M): 4.661 -0.763 -0.926 1.022 -0.663 0.357 RESID 52 (G): 1.802 ----- -0.703 -0.804 ----- -0.185 RESID 53 (T): -0.635 -0.268 -1.003 1.002 0.297 0.150 RESID 54 (T): 1.807 -0.030 -1.250 -1.429 -0.418 0.266 RESID 55 (L): 4.897 -0.116 -1.609 0.726 -0.763 0.159 RESID 56 (M): 4.870 0.176 ----- -1.460 -1.839 -0.545 RESID 57 (P): ----- 0.134 0.489 1.801 1.301 ----- RESID 58 (D): -6.156 -0.262 1.163 -0.206 -0.827 -0.492 RESID 59 (M): 0.107 -0.150 0.234 1.289 -1.397 0.698 RESID 60 (V): -2.857 -0.193 0.251 1.871 -0.559 -0.143 RESID 61 (K): 1.742 -0.315 0.708 2.330 -0.326 0.449 RESID 62 (G): 3.358 ----- 0.262 -0.813 ----- 0.410 RESID 63 (Y): 2.009 -0.471 -0.015 2.042 -1.010 0.039 RESID 64 (A): 6.438 -0.170 ----- -1.424 0.567 0.836 RESID 65 (P): ----- -0.272 -1.513 0.391 -0.158 ----- DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 57 Average Difference: 0.160 +/- 3.119 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 68 Average Difference: 0.054 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 58 Average Difference: -0.084 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 65 Average Difference: -0.252 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 62 Average Difference: -0.193 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 57 Average Difference: -0.080 +/- 0.514 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.563 0.140 RESID 1 (N): C 174.258 174.258 174.260 -0.002 RESID 1 (N): CA 53.192 53.192 53.434 -0.242 RESID 1 (N): CB 38.954 38.954 38.755 0.199 RESID 2 (Q): N 120.041 120.041 123.453 -3.412 RESID 2 (Q): HA 4.323 4.323 4.418 -0.095 RESID 2 (Q): C 176.004 176.004 174.991 1.013 RESID 2 (Q): CA 55.835 55.835 54.795 1.040 RESID 2 (Q): CB 29.640 29.640 28.688 0.952 RESID 2 (Q): H 8.597 8.597 8.453 0.144 RESID 3 (E): N 124.166 124.166 127.990 -3.824 RESID 3 (E): HA 4.294 4.294 4.318 -0.024 RESID 3 (E): C 177.305 177.305 175.407 1.898 RESID 3 (E): CA 56.597 56.597 56.477 0.120 RESID 3 (E): CB 32.196 32.196 30.301 1.895 RESID 3 (E): H 9.025 9.025 8.670 0.355 RESID 4 (S): N 118.222 118.222 120.145 -1.923 RESID 4 (S): HA 5.412 5.412 5.058 0.354 RESID 4 (S): C 171.713 171.713 174.431 -2.718 RESID 4 (S): CA 57.271 57.271 57.433 -0.162 RESID 4 (S): CB 66.319 66.319 64.857 1.462 RESID 4 (S): H 8.925 8.925 8.125 0.800 RESID 5 (V): N 122.304 122.304 123.757 -1.453 RESID 5 (V): HA 4.156 4.156 4.391 -0.235 RESID 5 (V): C 174.325 174.325 175.692 -1.367 RESID 5 (V): CA 63.408 63.408 63.742 -0.334 RESID 5 (V): CB 31.916 31.916 32.025 -0.109 RESID 5 (V): H 8.506 8.506 8.834 -0.328 RESID 6 (V): N 126.068 126.068 125.627 0.441 RESID 6 (V): HA 4.512 4.512 4.290 0.222 RESID 6 (V): C 174.958 174.958 175.154 -0.196 RESID 6 (V): CA 59.365 59.365 59.852 -0.487 RESID 6 (V): CB 36.189 36.189 34.539 1.650 RESID 6 (V): H 8.637 8.637 7.873 0.764 RESID 7 (A): N 126.887 126.887 129.369 -2.482 RESID 7 (A): HA 4.441 4.441 4.225 0.216 RESID 7 (A): C 178.642 178.642 177.842 0.800 RESID 7 (A): CA 53.079 53.079 52.748 0.331 RESID 7 (A): CB 19.055 19.055 18.570 0.485 RESID 7 (A): H 8.318 8.318 8.202 0.116 RESID 8 (A): N 129.962 129.962 127.771 2.191 RESID 8 (A): HA 4.162 4.162 4.121 0.041 RESID 8 (A): C 174.975 174.975 177.089 -2.114 RESID 8 (A): CA 52.229 52.229 53.891 -1.662 RESID 8 (A): CB 19.350 19.350 19.333 0.017 RESID 8 (A): H 9.248 9.248 8.236 1.012 RESID 9 (Q): N 111.285 111.285 112.576 -1.291 RESID 9 (Q): HA 4.510 4.510 4.407 0.103 RESID 9 (Q): C 172.373 172.373 174.304 -1.931 RESID 9 (Q): CA 52.613 52.613 53.661 -1.048 RESID 9 (Q): CB 32.673 32.673 30.703 1.970 RESID 9 (Q): H 7.709 7.709 7.451 0.258 RESID 10 (L): N 120.553 120.553 122.331 -1.778 RESID 10 (L): HA 4.541 4.541 4.227 0.314 RESID 10 (L): C 177.120 177.120 175.577 1.543 RESID 10 (L): CA 56.329 56.329 56.221 0.108 RESID 10 (L): CB 41.176 41.176 42.193 -1.017 RESID 10 (L): H 8.501 8.501 8.516 -0.015 RESID 11 (I): N 132.775 132.775 128.164 4.611 RESID 11 (I): HA 4.604 4.604 4.611 -0.006 RESID 11 (I): CA 59.247 59.247 57.734 1.513 RESID 11 (I): CB 39.630 39.630 41.040 -1.410 RESID 11 (I): H 9.329 9.329 8.925 0.404 RESID 12 (P): HA 4.392 4.392 4.453 -0.061 RESID 12 (P): C 176.644 176.644 176.191 0.453 RESID 12 (P): CA 61.904 61.904 61.692 0.212 RESID 12 (P): CB 32.576 32.576 32.224 0.353 RESID 13 (I): N 121.774 121.774 120.179 1.595 RESID 13 (I): HA 3.380 3.380 3.692 -0.312 RESID 13 (I): C 173.621 173.621 176.003 -2.382 RESID 13 (I): CA 63.705 63.705 62.461 1.244 RESID 13 (I): CB 38.836 38.836 38.518 0.318 RESID 13 (I): H 7.938 7.938 8.175 -0.237 RESID 14 (N): N 117.013 117.013 121.401 -4.388 RESID 14 (N): HA 4.565 4.565 4.452 0.113 RESID 14 (N): C 173.943 173.943 173.800 0.143 RESID 14 (N): CA 55.344 55.344 54.858 0.486 RESID 14 (N): CB 37.014 37.014 36.028 0.986 RESID 14 (N): H 7.240 7.240 8.764 -1.524 RESID 15 (T): N 116.580 116.580 115.753 0.827 RESID 15 (T): HA 3.966 3.966 4.416 -0.450 RESID 15 (T): C 172.956 172.956 173.804 -0.848 RESID 15 (T): CA 64.332 64.332 61.459 2.873 RESID 15 (T): CB 69.532 69.532 70.012 -0.480 RESID 15 (T): H 7.313 7.313 7.453 -0.140 RESID 16 (A): N 128.035 128.035 131.683 -3.648 RESID 16 (A): HA 4.246 4.246 4.167 0.079 RESID 16 (A): C 176.643 176.643 176.783 -0.140 RESID 16 (A): CA 50.750 50.750 52.318 -1.568 RESID 16 (A): CB 18.653 18.653 18.427 0.226 RESID 16 (A): H 8.545 8.545 8.700 -0.155 RESID 17 (L): N 125.094 125.094 125.406 -0.312 RESID 17 (L): HA 4.505 4.505 4.218 0.287 RESID 17 (L): C 178.848 178.848 176.705 2.143 RESID 17 (L): CA 56.127 56.127 55.966 0.161 RESID 17 (L): CB 42.573 42.573 42.622 -0.049 RESID 17 (L): H 9.114 9.114 8.162 0.952 RESID 18 (T): N 113.568 113.568 111.783 1.785 RESID 18 (T): HA 4.623 4.623 4.559 0.064 RESID 18 (T): C 175.028 175.028 174.993 0.035 RESID 18 (T): CA 58.935 58.935 60.600 -1.665 RESID 18 (T): CB 71.185 71.185 70.746 0.439 RESID 18 (T): H 7.980 7.980 8.043 -0.063 RESID 19 (L): N 121.118 121.118 121.278 -0.160 RESID 19 (L): HA 3.817 3.817 4.314 -0.497 RESID 19 (L): C 179.309 179.309 176.619 2.690 RESID 19 (L): CA 58.710 58.710 56.649 2.061 RESID 19 (L): CB 42.213 42.213 42.018 0.195 RESID 19 (L): H 8.882 8.882 8.518 0.364 RESID 20 (V): N 110.454 110.454 110.535 -0.081 RESID 20 (V): HA 4.021 4.021 4.124 -0.103 RESID 20 (V): C 176.778 176.778 175.830 0.948 RESID 20 (V): CA 63.377 63.377 63.035 0.342 RESID 20 (V): CB 31.558 31.558 31.810 -0.252 RESID 20 (V): H 7.528 7.528 7.664 -0.136 RESID 21 (M): N 116.848 116.848 117.549 -0.701 RESID 21 (M): HA 3.940 3.940 4.611 -0.671 RESID 21 (M): C 175.514 175.514 175.256 0.258 RESID 21 (M): CA 57.965 57.965 55.839 2.126 RESID 21 (M): CB 32.889 32.889 35.000 -2.111 RESID 21 (M): H 7.518 7.518 8.042 -0.524 RESID 22 (M): N 116.986 116.986 117.408 -0.422 RESID 22 (M): HA 4.893 4.893 4.821 0.072 RESID 22 (M): C 173.981 173.981 174.694 -0.713 RESID 22 (M): CA 55.373 55.373 54.894 0.479 RESID 22 (M): CB 37.383 37.383 37.079 0.304 RESID 22 (M): H 7.709 7.709 7.609 0.100 RESID 23 (T): N 118.163 118.163 113.566 4.597 RESID 23 (T): HA 4.788 4.788 4.716 0.072 RESID 23 (T): C 172.307 172.307 172.167 0.140 RESID 23 (T): CA 58.678 58.678 61.000 -2.322 RESID 23 (T): CB 69.836 69.836 70.483 -0.646 RESID 23 (T): H 9.041 9.041 8.200 0.841 RESID 24 (T): N 111.374 111.374 112.060 -0.686 RESID 24 (T): HA 5.691 5.691 5.084 0.607 RESID 24 (T): C 174.035 174.035 173.468 0.567 RESID 24 (T): CA 58.843 58.843 60.148 -1.305 RESID 24 (T): CB 71.456 71.456 71.658 -0.202 RESID 24 (T): H 8.139 8.139 8.240 -0.101 RESID 25 (R): N 119.402 119.402 122.762 -3.360 RESID 25 (R): HA 4.575 4.575 4.460 0.115 RESID 25 (R): C 174.979 174.979 173.618 1.361 RESID 25 (R): CA 55.085 55.085 55.547 -0.462 RESID 25 (R): CB 35.806 35.806 33.957 1.849 RESID 25 (R): H 8.626 8.626 8.480 0.146 RESID 26 (V): N 124.668 124.668 125.897 -1.229 RESID 26 (V): HA 4.132 4.132 4.007 0.125 RESID 26 (V): C 174.893 174.893 176.466 -1.573 RESID 26 (V): CA 64.085 64.085 62.952 1.133 RESID 26 (V): CB 30.450 30.450 30.740 -0.290 RESID 26 (V): H 9.050 9.050 8.423 0.627 RESID 27 (V): N 123.136 123.136 122.376 0.760 RESID 27 (V): HA 4.649 4.649 4.573 0.076 RESID 27 (V): C 174.747 174.747 173.920 0.827 RESID 27 (V): CA 59.232 59.232 59.615 -0.383 RESID 27 (V): CB 36.205 36.205 35.565 0.640 RESID 27 (V): H 8.266 8.266 7.795 0.471 RESID 28 (S): N 116.564 116.564 116.092 0.472 RESID 28 (S): HA 4.535 4.535 4.902 -0.367 RESID 28 (S): CA 54.880 54.880 54.878 0.002 RESID 28 (S): CB 64.922 64.922 64.323 0.599 RESID 28 (S): H 8.302 8.302 8.321 -0.019 RESID 29 (P): HA 4.774 4.774 4.685 0.089 RESID 29 (P): C 176.324 176.324 176.031 0.293 RESID 29 (P): CA 62.543 62.543 62.596 -0.054 RESID 29 (P): CB 34.561 34.561 32.426 2.135 RESID 30 (T): N 113.418 113.418 111.734 1.684 RESID 30 (T): HA 3.830 3.830 4.314 -0.484 RESID 30 (T): C 174.556 174.556 174.122 0.434 RESID 30 (T): CA 62.846 62.846 61.805 1.041 RESID 30 (T): CB 69.384 69.384 69.724 -0.340 RESID 30 (T): H 8.492 8.492 8.190 0.302 RESID 31 (G): N 109.224 109.224 110.052 -0.828 RESID 31 (G): C 174.722 174.722 173.519 1.203 RESID 31 (G): CA 44.844 44.844 43.544 1.300 RESID 31 (G): H 8.054 8.054 8.140 -0.086 RESID 32 (I): N 128.549 128.549 122.777 5.772 RESID 32 (I): HA 3.959 3.959 4.036 -0.077 RESID 32 (I): CA 61.251 61.251 61.895 -0.644 RESID 32 (I): CB 39.665 39.665 37.587 2.079 RESID 32 (I): H 8.820 8.820 8.244 0.576 RESID 33 (P): HA 4.777 4.777 4.586 0.191 RESID 33 (P): C 177.878 177.878 177.274 0.604 RESID 33 (P): CA 63.110 63.110 62.456 0.653 RESID 33 (P): CB 32.793 32.793 32.126 0.667 RESID 34 (A): N 123.151 123.151 125.992 -2.841 RESID 34 (A): HA 3.722 3.722 4.070 -0.348 RESID 34 (A): C 179.547 179.547 179.601 -0.054 RESID 34 (A): CA 54.835 54.835 54.725 0.110 RESID 34 (A): CB 19.974 19.974 18.681 1.293 RESID 34 (A): H 7.973 7.973 8.622 -0.649 RESID 35 (E): N 116.421 116.421 116.277 0.144 RESID 35 (E): HA 4.022 4.022 4.111 -0.089 RESID 35 (E): C 176.479 176.479 176.809 -0.330 RESID 35 (E): CA 58.966 58.966 57.885 1.081 RESID 35 (E): CB 28.642 28.642 29.089 -0.447 RESID 35 (E): H 9.247 9.247 8.721 0.526 RESID 36 (D): N 118.097 118.097 118.033 0.064 RESID 36 (D): HA 4.955 4.955 4.913 0.042 RESID 36 (D): C 176.823 176.823 176.434 0.389 RESID 36 (D): CA 54.568 54.568 53.861 0.707 RESID 36 (D): CB 40.971 40.971 41.325 -0.354 RESID 36 (D): H 8.146 8.146 8.139 0.007 RESID 37 (I): N 121.429 121.429 122.743 -1.314 RESID 37 (I): HA 3.636 3.636 3.954 -0.318 RESID 37 (I): CA 68.859 68.859 67.591 1.268 RESID 37 (I): CB 35.859 35.859 36.345 -0.486 RESID 37 (I): H 7.520 7.520 7.934 -0.414 RESID 38 (P): HA 4.183 4.183 4.404 -0.221 RESID 38 (P): C 179.052 179.052 176.980 2.072 RESID 38 (P): CA 65.906 65.906 64.576 1.330 RESID 38 (P): CB 31.030 31.030 31.036 -0.006 RESID 39 (R): N 115.064 115.064 116.857 -1.793 RESID 39 (R): HA 4.237 4.237 4.391 -0.154 RESID 39 (R): C 176.002 176.002 177.833 -1.831 RESID 39 (R): CA 57.362 57.362 57.889 -0.527 RESID 39 (R): CB 30.510 30.510 31.472 -0.962 RESID 39 (R): H 7.367 7.367 7.996 -0.629 RESID 40 (L): N 118.158 118.158 118.646 -0.488 RESID 40 (L): HA 4.080 4.080 4.363 -0.283 RESID 40 (L): C 177.804 177.804 177.153 0.651 RESID 40 (L): CA 55.770 55.770 55.458 0.312 RESID 40 (L): CB 42.782 42.782 41.812 0.970 RESID 40 (L): H 7.782 7.782 8.328 -0.546 RESID 41 (I): N 115.608 115.608 118.936 -3.328 RESID 41 (I): HA 3.345 3.345 3.736 -0.391 RESID 41 (I): C 178.078 178.078 176.074 2.004 RESID 41 (I): CA 62.606 62.606 63.437 -0.831 RESID 41 (I): CB 36.606 36.606 36.794 -0.188 RESID 41 (I): H 6.799 6.799 7.551 -0.752 RESID 42 (S): N 121.395 121.395 115.880 5.515 RESID 42 (S): HA 3.991 3.991 4.119 -0.128 RESID 42 (S): C 173.816 173.816 173.623 0.193 RESID 42 (S): CA 62.348 62.348 60.775 1.573 RESID 42 (S): CB 62.947 62.947 62.700 0.247 RESID 42 (S): H 9.328 9.328 8.935 0.393 RESID 43 (M): N 123.672 123.672 121.926 1.746 RESID 43 (M): HA 4.449 4.449 4.646 -0.197 RESID 43 (M): C 175.128 175.128 176.013 -0.885 RESID 43 (M): CA 57.119 57.119 55.054 2.065 RESID 43 (M): CB 32.831 32.831 33.150 -0.319 RESID 43 (M): H 8.806 8.806 8.042 0.764 RESID 44 (Q): N 118.463 118.463 123.119 -4.656 RESID 44 (Q): HA 5.256 5.256 4.661 0.595 RESID 44 (Q): C 177.035 177.035 175.646 1.389 RESID 44 (Q): CA 54.304 54.304 55.840 -1.536 RESID 44 (Q): CB 32.083 32.083 29.823 2.260 RESID 44 (Q): H 8.947 8.947 8.724 0.223 RESID 45 (V): N 111.238 111.238 113.132 -1.894 RESID 45 (V): HA 5.297 5.297 4.592 0.705 RESID 45 (V): C 177.962 177.962 175.628 2.334 RESID 45 (V): CA 59.950 59.950 58.980 0.970 RESID 45 (V): CB 33.437 33.437 34.587 -1.150 RESID 45 (V): H 7.564 7.564 7.962 -0.398 RESID 46 (N): N 118.782 118.782 119.289 -0.507 RESID 46 (N): HA 4.716 4.716 4.840 -0.124 RESID 46 (N): C 174.812 174.812 174.980 -0.168 RESID 46 (N): CA 51.680 51.680 51.901 -0.221 RESID 46 (N): CB 39.469 39.469 39.268 0.201 RESID 46 (N): H 8.556 8.556 8.432 0.124 RESID 47 (Q): N 112.810 112.810 117.346 -4.536 RESID 47 (Q): HA 4.549 4.549 4.315 0.234 RESID 47 (Q): C 172.365 172.365 173.705 -1.340 RESID 47 (Q): CA 53.013 53.013 55.135 -2.122 RESID 47 (Q): CB 32.841 32.841 31.775 1.066 RESID 47 (Q): H 7.663 7.663 7.564 0.099 RESID 48 (V): N 118.841 118.841 124.367 -5.526 RESID 48 (V): HA 4.184 4.184 3.930 0.254 RESID 48 (V): C 176.865 176.865 175.640 1.225 RESID 48 (V): CA 62.932 62.932 63.806 -0.874 RESID 48 (V): CB 31.788 31.788 31.645 0.143 RESID 48 (V): H 8.407 8.407 8.506 -0.099 RESID 49 (V): N 130.600 130.600 128.940 1.660 RESID 49 (V): HA 4.547 4.547 4.521 0.026 RESID 49 (V): CA 59.419 59.419 59.399 0.020 RESID 49 (V): CB 33.236 33.236 33.455 -0.219 RESID 49 (V): H 9.165 9.165 9.001 0.164 RESID 50 (P): HA 4.227 4.227 4.546 -0.319 RESID 50 (P): C 176.512 176.512 176.184 0.328 RESID 50 (P): CA 62.220 62.220 61.533 0.687 RESID 50 (P): CB 32.282 32.282 32.598 -0.316 RESID 51 (M): N 123.146 123.146 119.092 4.054 RESID 51 (M): HA 3.322 3.322 3.999 -0.677 RESID 51 (M): C 176.953 176.953 177.799 -0.846 RESID 51 (M): CA 58.534 58.534 57.606 0.928 RESID 51 (M): CB 32.593 32.593 33.086 -0.493 RESID 51 (M): H 8.598 8.598 8.291 0.307 RESID 52 (G): N 114.707 114.707 114.156 0.551 RESID 52 (G): C 173.693 173.693 174.301 -0.608 RESID 52 (G): CA 45.046 45.046 45.809 -0.763 RESID 52 (G): H 8.852 8.852 9.088 -0.236 RESID 53 (T): N 119.372 119.372 120.127 -0.755 RESID 53 (T): HA 4.143 4.143 4.386 -0.243 RESID 53 (T): C 173.482 173.482 174.543 -1.061 RESID 53 (T): CA 63.363 63.363 62.798 0.565 RESID 53 (T): CB 69.448 69.448 68.753 0.695 RESID 53 (T): H 7.706 7.706 7.637 0.069 RESID 54 (T): N 125.168 125.168 123.268 1.900 RESID 54 (T): HA 4.137 4.137 4.119 0.018 RESID 54 (T): C 173.018 173.018 173.760 -0.742 RESID 54 (T): CA 63.314 63.314 64.236 -0.922 RESID 54 (T): CB 68.846 68.846 69.396 -0.550 RESID 54 (T): H 8.914 8.914 8.596 0.318 RESID 55 (L): N 131.166 131.166 126.815 4.351 RESID 55 (L): HA 4.298 4.298 4.513 -0.215 RESID 55 (L): C 174.234 174.234 175.421 -1.187 RESID 55 (L): CA 55.132 55.132 53.697 1.435 RESID 55 (L): CB 42.317 42.317 42.439 -0.122 RESID 55 (L): H 9.006 9.006 8.824 0.182 RESID 56 (M): N 126.627 126.627 124.301 2.326 RESID 56 (M): HA 5.043 5.043 4.869 0.174 RESID 56 (M): CA 51.058 51.058 52.447 -1.389 RESID 56 (M): CB 31.593 31.593 33.031 -1.438 RESID 56 (M): H 8.028 8.028 8.732 -0.704 RESID 57 (P): HA 3.695 3.695 3.569 0.126 RESID 57 (P): C 176.780 176.780 176.410 0.370 RESID 57 (P): CA 66.142 66.142 64.438 1.704 RESID 57 (P): CB 32.795 32.795 31.508 1.287 RESID 58 (D): N 110.360 110.360 116.524 -6.164 RESID 58 (D): HA 4.436 4.436 4.707 -0.271 RESID 58 (D): C 176.945 176.945 175.838 1.107 RESID 58 (D): CA 54.660 54.660 54.956 -0.296 RESID 58 (D): CB 39.716 39.716 40.714 -0.998 RESID 58 (D): H 8.036 8.036 8.530 -0.494 RESID 59 (M): N 116.951 116.951 117.003 -0.052 RESID 59 (M): HA 4.642 4.642 4.762 -0.120 RESID 59 (M): C 174.817 174.817 174.763 0.054 RESID 59 (M): CA 56.757 56.757 55.385 1.372 RESID 59 (M): CB 33.587 33.587 34.523 -0.936 RESID 59 (M): H 8.066 8.066 7.326 0.740 RESID 60 (V): N 117.470 117.470 120.271 -2.801 RESID 60 (V): HA 4.351 4.351 4.366 -0.015 RESID 60 (V): C 176.067 176.067 174.971 1.096 RESID 60 (V): CA 61.229 61.229 61.213 0.016 RESID 60 (V): CB 33.146 33.146 34.752 -1.606 RESID 60 (V): H 7.109 7.109 7.209 -0.100 RESID 61 (K): N 128.839 128.839 128.390 0.449 RESID 61 (K): HA 4.122 4.122 4.400 -0.278 RESID 61 (K): C 177.652 177.652 177.081 0.571 RESID 61 (K): CA 58.146 58.146 56.676 1.470 RESID 61 (K): CB 32.336 32.336 33.355 -1.019 RESID 61 (K): H 9.069 9.069 8.251 0.818 RESID 62 (G): N 113.363 113.363 111.593 1.770 RESID 62 (G): C 174.621 174.621 174.410 0.211 RESID 62 (G): CA 45.506 45.506 45.402 0.104 RESID 62 (G): H 9.094 9.094 8.672 0.422 RESID 63 (Y): N 120.959 120.959 119.644 1.315 RESID 63 (Y): HA 3.971 3.971 4.584 -0.613 RESID 63 (Y): C 174.228 174.228 174.588 -0.360 RESID 63 (Y): CA 60.374 60.374 57.909 2.465 RESID 63 (Y): CB 39.040 39.040 40.076 -1.036 RESID 63 (Y): H 7.564 7.564 7.451 0.113 RESID 64 (A): N 129.533 129.533 122.820 6.713 RESID 64 (A): HA 4.425 4.425 4.482 -0.057 RESID 64 (A): CA 49.480 49.480 50.882 -1.402 RESID 64 (A): CB 19.620 19.620 18.971 0.649 RESID 64 (A): H 7.546 7.546 6.672 0.874 RESID 65 (P): HA 4.250 4.250 4.468 -0.218 RESID 65 (P): C 175.380 175.380 176.715 -1.335 RESID 65 (P): CA 62.712 62.712 62.364 0.348 RESID 65 (P): CB 32.210 32.210 32.370 -0.160 N HA C CA CB H RESID 2 (Q): -3.412 -0.095 1.013 1.040 0.952 0.144 RESID 3 (E): -3.824 -0.024 1.898 0.120 1.895 0.355 RESID 4 (S): -1.923 0.354 -2.718 -0.162 1.462 0.800 RESID 5 (V): -1.453 -0.235 -1.367 -0.334 -0.109 -0.328 RESID 6 (V): 0.441 0.222 -0.196 -0.487 1.650 0.764 RESID 7 (A): -2.482 0.216 0.800 0.331 0.485 0.116 RESID 8 (A): 2.191 0.041 -2.114 -1.662 0.017 1.012 RESID 9 (Q): -1.291 0.103 -1.931 -1.048 1.970 0.258 RESID 10 (L): -1.778 0.314 1.543 0.108 -1.017 -0.015 RESID 11 (I): 4.611 -0.006 ----- 1.513 -1.410 0.404 RESID 12 (P): ----- -0.061 0.453 0.212 0.353 ----- RESID 13 (I): 1.595 -0.312 -2.382 1.244 0.318 -0.237 RESID 14 (N): -4.388 0.113 0.143 0.486 0.986 -1.524 RESID 15 (T): 0.827 -0.450 -0.848 2.873 -0.480 -0.140 RESID 16 (A): -3.648 0.079 -0.140 -1.568 0.226 -0.155 RESID 17 (L): -0.312 0.287 2.143 0.161 -0.049 0.952 RESID 18 (T): 1.785 0.064 0.035 -1.665 0.439 -0.063 RESID 19 (L): -0.160 -0.497 2.690 2.061 0.195 0.364 RESID 20 (V): -0.081 -0.103 0.948 0.342 -0.252 -0.136 RESID 21 (M): -0.701 -0.671 0.258 2.126 -2.111 -0.524 RESID 22 (M): -0.422 0.072 -0.713 0.479 0.304 0.100 RESID 23 (T): 4.597 0.072 0.140 -2.322 -0.646 0.841 RESID 24 (T): -0.686 0.607 0.567 -1.305 -0.202 -0.101 RESID 25 (R): -3.360 0.115 1.361 -0.462 1.849 0.146 RESID 26 (V): -1.229 0.125 -1.573 1.133 -0.290 0.627 RESID 27 (V): 0.760 0.076 0.827 -0.383 0.640 0.471 RESID 28 (S): 0.472 -0.367 ----- 0.002 0.599 -0.019 RESID 29 (P): ----- 0.089 0.293 -0.054 2.135 ----- RESID 30 (T): 1.684 -0.484 0.434 1.041 -0.340 0.302 RESID 31 (G): -0.828 ----- 1.203 1.300 ----- -0.086 RESID 32 (I): 5.772 -0.077 ----- -0.644 2.079 0.576 RESID 33 (P): ----- 0.191 0.604 0.653 0.667 ----- RESID 34 (A): -2.841 -0.348 -0.054 0.110 1.293 -0.649 RESID 35 (E): 0.144 -0.089 -0.330 1.081 -0.447 0.526 RESID 36 (D): 0.064 0.042 0.389 0.707 -0.354 0.007 RESID 37 (I): -1.314 -0.318 ----- 1.268 -0.486 -0.414 RESID 38 (P): ----- -0.221 2.072 1.330 -0.006 ----- RESID 39 (R): -1.793 -0.154 -1.831 -0.527 -0.962 -0.629 RESID 40 (L): -0.488 -0.283 0.651 0.312 0.970 -0.546 RESID 41 (I): -3.328 -0.391 2.004 -0.831 -0.188 -0.752 RESID 42 (S): 5.515 -0.128 0.193 1.573 0.247 0.393 RESID 43 (M): 1.746 -0.197 -0.885 2.065 -0.319 0.764 RESID 44 (Q): -4.656 0.595 1.389 -1.536 2.260 0.223 RESID 45 (V): -1.894 0.705 2.334 0.970 -1.150 -0.398 RESID 46 (N): -0.507 -0.124 -0.168 -0.221 0.201 0.124 RESID 47 (Q): -4.536 0.234 -1.340 -2.122 1.066 0.099 RESID 48 (V): -5.526 0.254 1.225 -0.874 0.143 -0.099 RESID 49 (V): 1.660 0.026 ----- 0.020 -0.219 0.164 RESID 50 (P): ----- -0.319 0.328 0.687 -0.316 ----- RESID 51 (M): 4.054 -0.677 -0.846 0.928 -0.493 0.307 RESID 52 (G): 0.551 ----- -0.608 -0.763 ----- -0.236 RESID 53 (T): -0.755 -0.243 -1.061 0.565 0.695 0.069 RESID 54 (T): 1.900 0.018 -0.742 -0.922 -0.550 0.318 RESID 55 (L): 4.351 -0.215 -1.187 1.435 -0.122 0.182 RESID 56 (M): 2.326 0.174 ----- -1.389 -1.438 -0.704 RESID 57 (P): ----- 0.126 0.370 1.704 1.287 ----- RESID 58 (D): -6.164 -0.271 1.107 -0.296 -0.998 -0.494 RESID 59 (M): -0.052 -0.120 0.054 1.372 -0.936 0.740 RESID 60 (V): -2.801 -0.015 1.096 0.016 -1.606 -0.100 RESID 61 (K): 0.449 -0.278 0.571 1.470 -1.019 0.818 RESID 62 (G): 1.770 ----- 0.211 0.104 ----- 0.422 RESID 63 (Y): 1.315 -0.613 -0.360 2.465 -1.036 0.113 RESID 64 (A): 6.713 -0.057 ----- -1.402 0.649 0.874 RESID 65 (P): ----- -0.218 -1.335 0.348 -0.160 ----- DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 57 Average Difference: 0.199 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 68 Average Difference: 0.041 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 58 Average Difference: -0.114 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 65 Average Difference: -0.224 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 62 Average Difference: -0.137 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 57 Average Difference: -0.106 +/- 0.500 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.917 -0.214 RESID 1 (N): C 174.258 174.258 174.265 -0.007 RESID 1 (N): CA 53.192 53.192 53.172 0.020 RESID 1 (N): CB 38.954 38.954 39.737 -0.783 RESID 2 (Q): N 120.041 120.041 123.195 -3.154 RESID 2 (Q): HA 4.323 4.323 4.264 0.059 RESID 2 (Q): C 176.004 176.004 175.527 0.477 RESID 2 (Q): CA 55.835 55.835 55.716 0.119 RESID 2 (Q): CB 29.640 29.640 29.109 0.531 RESID 2 (Q): H 8.597 8.597 8.555 0.042 RESID 3 (E): N 124.166 124.166 127.065 -2.899 RESID 3 (E): HA 4.294 4.294 4.516 -0.222 RESID 3 (E): C 177.305 177.305 175.401 1.904 RESID 3 (E): CA 56.597 56.597 55.660 0.937 RESID 3 (E): CB 32.196 32.196 31.031 1.165 RESID 3 (E): H 9.025 9.025 8.755 0.270 RESID 4 (S): N 118.222 118.222 120.591 -2.369 RESID 4 (S): HA 5.412 5.412 5.151 0.261 RESID 4 (S): C 171.713 171.713 173.925 -2.212 RESID 4 (S): CA 57.271 57.271 57.743 -0.472 RESID 4 (S): CB 66.319 66.319 65.170 1.149 RESID 4 (S): H 8.925 8.925 8.153 0.772 RESID 5 (V): N 122.304 122.304 124.189 -1.885 RESID 5 (V): HA 4.156 4.156 4.347 -0.191 RESID 5 (V): C 174.325 174.325 175.436 -1.111 RESID 5 (V): CA 63.408 63.408 63.654 -0.245 RESID 5 (V): CB 31.916 31.916 31.575 0.341 RESID 5 (V): H 8.506 8.506 8.769 -0.263 RESID 6 (V): N 126.068 126.068 126.287 -0.219 RESID 6 (V): HA 4.512 4.512 4.280 0.232 RESID 6 (V): C 174.958 174.958 174.990 -0.032 RESID 6 (V): CA 59.365 59.365 60.117 -0.751 RESID 6 (V): CB 36.189 36.189 34.416 1.773 RESID 6 (V): H 8.637 8.637 7.681 0.956 RESID 7 (A): N 126.887 126.887 129.260 -2.373 RESID 7 (A): HA 4.441 4.441 4.327 0.114 RESID 7 (A): C 178.642 178.642 177.903 0.739 RESID 7 (A): CA 53.079 53.079 52.454 0.625 RESID 7 (A): CB 19.055 19.055 18.639 0.416 RESID 7 (A): H 8.318 8.318 8.055 0.263 RESID 8 (A): N 129.962 129.962 127.807 2.155 RESID 8 (A): HA 4.162 4.162 4.149 0.013 RESID 8 (A): C 174.975 174.975 176.942 -1.967 RESID 8 (A): CA 52.229 52.229 53.989 -1.760 RESID 8 (A): CB 19.350 19.350 19.284 0.066 RESID 8 (A): H 9.248 9.248 8.343 0.905 RESID 9 (Q): N 111.285 111.285 112.925 -1.640 RESID 9 (Q): HA 4.510 4.510 4.433 0.077 RESID 9 (Q): C 172.373 172.373 174.361 -1.988 RESID 9 (Q): CA 52.613 52.613 53.590 -0.977 RESID 9 (Q): CB 32.673 32.673 30.850 1.823 RESID 9 (Q): H 7.709 7.709 7.500 0.209 RESID 10 (L): N 120.553 120.553 121.976 -1.423 RESID 10 (L): HA 4.541 4.541 4.246 0.295 RESID 10 (L): C 177.120 177.120 175.551 1.569 RESID 10 (L): CA 56.329 56.329 56.312 0.017 RESID 10 (L): CB 41.176 41.176 42.405 -1.229 RESID 10 (L): H 8.501 8.501 8.521 -0.020 RESID 11 (I): N 132.775 132.775 126.652 6.123 RESID 11 (I): HA 4.604 4.604 4.586 0.018 RESID 11 (I): CA 59.247 59.247 57.773 1.474 RESID 11 (I): CB 39.630 39.630 41.431 -1.801 RESID 11 (I): H 9.329 9.329 8.636 0.693 RESID 12 (P): HA 4.392 4.392 4.582 -0.190 RESID 12 (P): C 176.644 176.644 176.135 0.509 RESID 12 (P): CA 61.904 61.904 61.563 0.341 RESID 12 (P): CB 32.576 32.576 32.446 0.130 RESID 13 (I): N 121.774 121.774 118.617 3.157 RESID 13 (I): HA 3.380 3.380 3.655 -0.275 RESID 13 (I): C 173.621 173.621 176.273 -2.652 RESID 13 (I): CA 63.705 63.705 62.829 0.876 RESID 13 (I): CB 38.836 38.836 38.646 0.190 RESID 13 (I): H 7.938 7.938 8.083 -0.145 RESID 14 (N): N 117.013 117.013 123.115 -6.102 RESID 14 (N): HA 4.565 4.565 4.442 0.123 RESID 14 (N): C 173.943 173.943 174.059 -0.116 RESID 14 (N): CA 55.344 55.344 54.707 0.637 RESID 14 (N): CB 37.014 37.014 36.435 0.578 RESID 14 (N): H 7.240 7.240 9.236 -1.996 RESID 15 (T): N 116.580 116.580 116.680 -0.100 RESID 15 (T): HA 3.966 3.966 4.432 -0.466 RESID 15 (T): C 172.956 172.956 173.769 -0.813 RESID 15 (T): CA 64.332 64.332 61.463 2.869 RESID 15 (T): CB 69.532 69.532 69.316 0.216 RESID 15 (T): H 7.313 7.313 7.507 -0.194 RESID 16 (A): N 128.035 128.035 131.549 -3.514 RESID 16 (A): HA 4.246 4.246 4.077 0.169 RESID 16 (A): C 176.643 176.643 176.675 -0.032 RESID 16 (A): CA 50.750 50.750 52.271 -1.521 RESID 16 (A): CB 18.653 18.653 18.413 0.240 RESID 16 (A): H 8.545 8.545 8.669 -0.124 RESID 17 (L): N 125.094 125.094 125.420 -0.326 RESID 17 (L): HA 4.505 4.505 4.238 0.267 RESID 17 (L): C 178.848 178.848 176.612 2.236 RESID 17 (L): CA 56.127 56.127 55.909 0.218 RESID 17 (L): CB 42.573 42.573 42.604 -0.031 RESID 17 (L): H 9.114 9.114 8.179 0.935 RESID 18 (T): N 113.568 113.568 111.986 1.582 RESID 18 (T): HA 4.623 4.623 4.557 0.066 RESID 18 (T): C 175.028 175.028 174.983 0.045 RESID 18 (T): CA 58.935 58.935 60.597 -1.662 RESID 18 (T): CB 71.185 71.185 70.754 0.431 RESID 18 (T): H 7.980 7.980 8.051 -0.071 RESID 19 (L): N 121.118 121.118 122.871 -1.753 RESID 19 (L): HA 3.817 3.817 4.367 -0.550 RESID 19 (L): C 179.309 179.309 176.110 3.199 RESID 19 (L): CA 58.710 58.710 56.578 2.132 RESID 19 (L): CB 42.213 42.213 42.054 0.159 RESID 19 (L): H 8.882 8.882 8.636 0.246 RESID 20 (V): N 110.454 110.454 110.726 -0.272 RESID 20 (V): HA 4.021 4.021 4.080 -0.059 RESID 20 (V): C 176.778 176.778 175.694 1.084 RESID 20 (V): CA 63.377 63.377 63.001 0.376 RESID 20 (V): CB 31.558 31.558 32.166 -0.608 RESID 20 (V): H 7.528 7.528 7.554 -0.026 RESID 21 (M): N 116.848 116.848 117.666 -0.818 RESID 21 (M): HA 3.940 3.940 4.615 -0.675 RESID 21 (M): C 175.514 175.514 175.240 0.274 RESID 21 (M): CA 57.965 57.965 55.773 2.192 RESID 21 (M): CB 32.889 32.889 34.923 -2.034 RESID 21 (M): H 7.518 7.518 8.050 -0.532 RESID 22 (M): N 116.986 116.986 117.197 -0.211 RESID 22 (M): HA 4.893 4.893 4.870 0.023 RESID 22 (M): C 173.981 173.981 174.848 -0.867 RESID 22 (M): CA 55.373 55.373 54.957 0.416 RESID 22 (M): CB 37.383 37.383 36.828 0.555 RESID 22 (M): H 7.709 7.709 7.540 0.169 RESID 23 (T): N 118.163 118.163 113.265 4.898 RESID 23 (T): HA 4.788 4.788 4.651 0.137 RESID 23 (T): C 172.307 172.307 172.371 -0.064 RESID 23 (T): CA 58.678 58.678 61.162 -2.484 RESID 23 (T): CB 69.836 69.836 70.032 -0.196 RESID 23 (T): H 9.041 9.041 8.102 0.939 RESID 24 (T): N 111.374 111.374 112.447 -1.073 RESID 24 (T): HA 5.691 5.691 5.154 0.537 RESID 24 (T): C 174.035 174.035 173.299 0.736 RESID 24 (T): CA 58.843 58.843 60.303 -1.460 RESID 24 (T): CB 71.456 71.456 71.653 -0.198 RESID 24 (T): H 8.139 8.139 8.233 -0.094 RESID 25 (R): N 119.402 119.402 123.022 -3.620 RESID 25 (R): HA 4.575 4.575 4.500 0.075 RESID 25 (R): C 174.979 174.979 173.770 1.209 RESID 25 (R): CA 55.085 55.085 55.417 -0.332 RESID 25 (R): CB 35.806 35.806 34.290 1.516 RESID 25 (R): H 8.626 8.626 8.349 0.277 RESID 26 (V): N 124.668 124.668 125.647 -0.979 RESID 26 (V): HA 4.132 4.132 4.120 0.012 RESID 26 (V): C 174.893 174.893 175.923 -1.030 RESID 26 (V): CA 64.085 64.085 62.194 1.891 RESID 26 (V): CB 30.450 30.450 30.032 0.418 RESID 26 (V): H 9.050 9.050 8.490 0.560 RESID 27 (V): N 123.136 123.136 123.484 -0.348 RESID 27 (V): HA 4.649 4.649 4.588 0.061 RESID 27 (V): C 174.747 174.747 173.943 0.804 RESID 27 (V): CA 59.232 59.232 59.197 0.035 RESID 27 (V): CB 36.205 36.205 35.429 0.776 RESID 27 (V): H 8.266 8.266 7.833 0.433 RESID 28 (S): N 116.564 116.564 116.783 -0.219 RESID 28 (S): HA 4.535 4.535 4.910 -0.375 RESID 28 (S): CA 54.880 54.880 55.665 -0.785 RESID 28 (S): CB 64.922 64.922 64.506 0.416 RESID 28 (S): H 8.302 8.302 8.226 0.076 RESID 29 (P): HA 4.774 4.774 4.730 0.044 RESID 29 (P): C 176.324 176.324 175.728 0.596 RESID 29 (P): CA 62.543 62.543 62.484 0.059 RESID 29 (P): CB 34.561 34.561 32.668 1.893 RESID 30 (T): N 113.418 113.418 111.894 1.524 RESID 30 (T): HA 3.830 3.830 4.339 -0.509 RESID 30 (T): C 174.556 174.556 174.226 0.330 RESID 30 (T): CA 62.846 62.846 61.855 0.992 RESID 30 (T): CB 69.384 69.384 69.763 -0.379 RESID 30 (T): H 8.492 8.492 8.202 0.290 RESID 31 (G): N 109.224 109.224 109.596 -0.372 RESID 31 (G): C 174.722 174.722 173.368 1.354 RESID 31 (G): CA 44.844 44.844 43.380 1.464 RESID 31 (G): H 8.054 8.054 8.031 0.023 RESID 32 (I): N 128.549 128.549 122.330 6.219 RESID 32 (I): HA 3.959 3.959 3.967 -0.008 RESID 32 (I): CA 61.251 61.251 62.355 -1.104 RESID 32 (I): CB 39.665 39.665 37.520 2.145 RESID 32 (I): H 8.820 8.820 7.963 0.857 RESID 33 (P): HA 4.777 4.777 4.577 0.200 RESID 33 (P): C 177.878 177.878 177.271 0.607 RESID 33 (P): CA 63.110 63.110 62.434 0.676 RESID 33 (P): CB 32.793 32.793 32.163 0.630 RESID 34 (A): N 123.151 123.151 125.657 -2.506 RESID 34 (A): HA 3.722 3.722 4.090 -0.368 RESID 34 (A): C 179.547 179.547 179.602 -0.055 RESID 34 (A): CA 54.835 54.835 54.614 0.222 RESID 34 (A): CB 19.974 19.974 18.756 1.218 RESID 34 (A): H 7.973 7.973 8.771 -0.798 RESID 35 (E): N 116.421 116.421 117.084 -0.663 RESID 35 (E): HA 4.022 4.022 4.149 -0.127 RESID 35 (E): C 176.479 176.479 176.320 0.159 RESID 35 (E): CA 58.966 58.966 58.052 0.914 RESID 35 (E): CB 28.642 28.642 29.102 -0.460 RESID 35 (E): H 9.247 9.247 8.592 0.655 RESID 36 (D): N 118.097 118.097 118.923 -0.826 RESID 36 (D): HA 4.955 4.955 4.891 0.064 RESID 36 (D): C 176.823 176.823 176.607 0.216 RESID 36 (D): CA 54.568 54.568 53.657 0.911 RESID 36 (D): CB 40.971 40.971 40.493 0.478 RESID 36 (D): H 8.146 8.146 8.305 -0.159 RESID 37 (I): N 121.429 121.429 122.759 -1.330 RESID 37 (I): HA 3.636 3.636 3.929 -0.293 RESID 37 (I): CA 68.859 68.859 67.655 1.204 RESID 37 (I): CB 35.859 35.859 36.288 -0.429 RESID 37 (I): H 7.520 7.520 7.743 -0.223 RESID 38 (P): HA 4.183 4.183 4.399 -0.216 RESID 38 (P): C 179.052 179.052 177.131 1.921 RESID 38 (P): CA 65.906 65.906 64.711 1.195 RESID 38 (P): CB 31.030 31.030 31.120 -0.090 RESID 39 (R): N 115.064 115.064 116.755 -1.691 RESID 39 (R): HA 4.237 4.237 4.310 -0.073 RESID 39 (R): C 176.002 176.002 177.839 -1.837 RESID 39 (R): CA 57.362 57.362 58.270 -0.908 RESID 39 (R): CB 30.510 30.510 31.179 -0.669 RESID 39 (R): H 7.367 7.367 7.964 -0.597 RESID 40 (L): N 118.158 118.158 118.190 -0.032 RESID 40 (L): HA 4.080 4.080 4.401 -0.321 RESID 40 (L): C 177.804 177.804 177.087 0.717 RESID 40 (L): CA 55.770 55.770 55.297 0.473 RESID 40 (L): CB 42.782 42.782 41.961 0.822 RESID 40 (L): H 7.782 7.782 8.323 -0.541 RESID 41 (I): N 115.608 115.608 119.038 -3.430 RESID 41 (I): HA 3.345 3.345 3.736 -0.391 RESID 41 (I): C 178.078 178.078 176.072 2.006 RESID 41 (I): CA 62.606 62.606 63.473 -0.867 RESID 41 (I): CB 36.606 36.606 36.854 -0.248 RESID 41 (I): H 6.799 6.799 7.569 -0.770 RESID 42 (S): N 121.395 121.395 115.921 5.474 RESID 42 (S): HA 3.991 3.991 4.126 -0.135 RESID 42 (S): C 173.816 173.816 173.629 0.187 RESID 42 (S): CA 62.348 62.348 60.742 1.607 RESID 42 (S): CB 62.947 62.947 62.733 0.214 RESID 42 (S): H 9.328 9.328 8.918 0.410 RESID 43 (M): N 123.672 123.672 121.223 2.449 RESID 43 (M): HA 4.449 4.449 4.623 -0.174 RESID 43 (M): C 175.128 175.128 175.805 -0.677 RESID 43 (M): CA 57.119 57.119 55.095 2.024 RESID 43 (M): CB 32.831 32.831 33.328 -0.497 RESID 43 (M): H 8.806 8.806 8.088 0.718 RESID 44 (Q): N 118.463 118.463 122.972 -4.509 RESID 44 (Q): HA 5.256 5.256 4.729 0.527 RESID 44 (Q): C 177.035 177.035 175.738 1.297 RESID 44 (Q): CA 54.304 54.304 55.143 -0.839 RESID 44 (Q): CB 32.083 32.083 30.000 2.083 RESID 44 (Q): H 8.947 8.947 8.727 0.220 RESID 45 (V): N 111.238 111.238 114.586 -3.348 RESID 45 (V): HA 5.297 5.297 4.746 0.551 RESID 45 (V): C 177.962 177.962 175.292 2.670 RESID 45 (V): CA 59.950 59.950 59.182 0.768 RESID 45 (V): CB 33.437 33.437 33.938 -0.501 RESID 45 (V): H 7.564 7.564 8.027 -0.463 RESID 46 (N): N 118.782 118.782 121.136 -2.354 RESID 46 (N): HA 4.716 4.716 4.714 0.002 RESID 46 (N): C 174.812 174.812 174.798 0.014 RESID 46 (N): CA 51.680 51.680 52.507 -0.827 RESID 46 (N): CB 39.469 39.469 38.798 0.671 RESID 46 (N): H 8.556 8.556 8.430 0.126 RESID 47 (Q): N 112.810 112.810 116.855 -4.045 RESID 47 (Q): HA 4.549 4.549 4.271 0.278 RESID 47 (Q): C 172.365 172.365 173.865 -1.500 RESID 47 (Q): CA 53.013 53.013 54.906 -1.893 RESID 47 (Q): CB 32.841 32.841 32.098 0.743 RESID 47 (Q): H 7.663 7.663 7.654 0.009 RESID 48 (V): N 118.841 118.841 124.531 -5.690 RESID 48 (V): HA 4.184 4.184 3.926 0.258 RESID 48 (V): C 176.865 176.865 175.449 1.416 RESID 48 (V): CA 62.932 62.932 63.686 -0.754 RESID 48 (V): CB 31.788 31.788 31.963 -0.175 RESID 48 (V): H 8.407 8.407 8.453 -0.046 RESID 49 (V): N 130.600 130.600 127.839 2.761 RESID 49 (V): HA 4.547 4.547 4.574 -0.027 RESID 49 (V): CA 59.419 59.419 59.109 0.310 RESID 49 (V): CB 33.236 33.236 32.873 0.363 RESID 49 (V): H 9.165 9.165 8.903 0.262 RESID 50 (P): HA 4.227 4.227 4.566 -0.339 RESID 50 (P): C 176.512 176.512 176.178 0.334 RESID 50 (P): CA 62.220 62.220 61.541 0.679 RESID 50 (P): CB 32.282 32.282 32.626 -0.344 RESID 51 (M): N 123.146 123.146 119.385 3.761 RESID 51 (M): HA 3.322 3.322 4.035 -0.713 RESID 51 (M): C 176.953 176.953 177.866 -0.913 RESID 51 (M): CA 58.534 58.534 57.756 0.778 RESID 51 (M): CB 32.593 32.593 32.956 -0.363 RESID 51 (M): H 8.598 8.598 8.316 0.282 RESID 52 (G): N 114.707 114.707 114.409 0.298 RESID 52 (G): C 173.693 173.693 174.202 -0.509 RESID 52 (G): CA 45.046 45.046 45.612 -0.566 RESID 52 (G): H 8.852 8.852 9.079 -0.227 RESID 53 (T): N 119.372 119.372 120.262 -0.890 RESID 53 (T): HA 4.143 4.143 4.348 -0.205 RESID 53 (T): C 173.482 173.482 174.378 -0.896 RESID 53 (T): CA 63.363 63.363 61.890 1.473 RESID 53 (T): CB 69.448 69.448 69.341 0.107 RESID 53 (T): H 7.706 7.706 7.729 -0.023 RESID 54 (T): N 125.168 125.168 123.533 1.635 RESID 54 (T): HA 4.137 4.137 4.047 0.090 RESID 54 (T): C 173.018 173.018 174.122 -1.104 RESID 54 (T): CA 63.314 63.314 64.985 -1.671 RESID 54 (T): CB 68.846 68.846 69.381 -0.535 RESID 54 (T): H 8.914 8.914 8.694 0.220 RESID 55 (L): N 131.166 131.166 126.525 4.641 RESID 55 (L): HA 4.298 4.298 4.503 -0.205 RESID 55 (L): C 174.234 174.234 175.642 -1.408 RESID 55 (L): CA 55.132 55.132 54.384 0.748 RESID 55 (L): CB 42.317 42.317 43.732 -1.415 RESID 55 (L): H 9.006 9.006 8.908 0.098 RESID 56 (M): N 126.627 126.627 123.216 3.411 RESID 56 (M): HA 5.043 5.043 4.871 0.172 RESID 56 (M): CA 51.058 51.058 52.479 -1.421 RESID 56 (M): CB 31.593 31.593 33.442 -1.849 RESID 56 (M): H 8.028 8.028 8.571 -0.543 RESID 57 (P): HA 3.695 3.695 3.493 0.202 RESID 57 (P): C 176.780 176.780 176.361 0.419 RESID 57 (P): CA 66.142 66.142 64.447 1.695 RESID 57 (P): CB 32.795 32.795 31.425 1.370 RESID 58 (D): N 110.360 110.360 116.126 -5.766 RESID 58 (D): HA 4.436 4.436 4.635 -0.199 RESID 58 (D): C 176.945 176.945 175.954 0.991 RESID 58 (D): CA 54.660 54.660 53.941 0.719 RESID 58 (D): CB 39.716 39.716 40.609 -0.893 RESID 58 (D): H 8.036 8.036 8.480 -0.444 RESID 59 (M): N 116.951 116.951 117.020 -0.069 RESID 59 (M): HA 4.642 4.642 4.855 -0.213 RESID 59 (M): C 174.817 174.817 174.721 0.096 RESID 59 (M): CA 56.757 56.757 55.297 1.460 RESID 59 (M): CB 33.587 33.587 34.563 -0.976 RESID 59 (M): H 8.066 8.066 7.345 0.721 RESID 60 (V): N 117.470 117.470 120.828 -3.358 RESID 60 (V): HA 4.351 4.351 4.500 -0.149 RESID 60 (V): C 176.067 176.067 175.399 0.668 RESID 60 (V): CA 61.229 61.229 60.396 0.833 RESID 60 (V): CB 33.146 33.146 34.691 -1.545 RESID 60 (V): H 7.109 7.109 7.240 -0.131 RESID 61 (K): N 128.839 128.839 128.054 0.785 RESID 61 (K): HA 4.122 4.122 4.435 -0.313 RESID 61 (K): C 177.652 177.652 177.104 0.548 RESID 61 (K): CA 58.146 58.146 56.362 1.784 RESID 61 (K): CB 32.336 32.336 32.720 -0.384 RESID 61 (K): H 9.069 9.069 8.224 0.845 RESID 62 (G): N 113.363 113.363 109.296 4.067 RESID 62 (G): C 174.621 174.621 174.498 0.123 RESID 62 (G): CA 45.506 45.506 46.226 -0.720 RESID 62 (G): H 9.094 9.094 8.674 0.420 RESID 63 (Y): N 120.959 120.959 119.501 1.458 RESID 63 (Y): HA 3.971 3.971 4.484 -0.513 RESID 63 (Y): C 174.228 174.228 174.722 -0.494 RESID 63 (Y): CA 60.374 60.374 58.268 2.106 RESID 63 (Y): CB 39.040 39.040 39.875 -0.835 RESID 63 (Y): H 7.564 7.564 7.370 0.194 RESID 64 (A): N 129.533 129.533 122.927 6.606 RESID 64 (A): HA 4.425 4.425 4.573 -0.148 RESID 64 (A): CA 49.480 49.480 50.846 -1.367 RESID 64 (A): CB 19.620 19.620 19.200 0.420 RESID 64 (A): H 7.546 7.546 6.731 0.815 RESID 65 (P): HA 4.250 4.250 4.509 -0.259 RESID 65 (P): C 175.380 175.380 176.649 -1.269 RESID 65 (P): CA 62.712 62.712 62.376 0.336 RESID 65 (P): CB 32.210 32.210 32.471 -0.261 N HA C CA CB H RESID 2 (Q): -3.154 0.059 0.477 0.119 0.531 0.042 RESID 3 (E): -2.899 -0.222 1.904 0.937 1.165 0.270 RESID 4 (S): -2.369 0.261 -2.212 -0.472 1.149 0.772 RESID 5 (V): -1.885 -0.191 -1.111 -0.245 0.341 -0.263 RESID 6 (V): -0.219 0.232 -0.032 -0.751 1.773 0.956 RESID 7 (A): -2.373 0.114 0.739 0.625 0.416 0.263 RESID 8 (A): 2.155 0.013 -1.967 -1.760 0.066 0.905 RESID 9 (Q): -1.640 0.077 -1.988 -0.977 1.823 0.209 RESID 10 (L): -1.423 0.295 1.569 0.017 -1.229 -0.020 RESID 11 (I): 6.123 0.018 ----- 1.474 -1.801 0.693 RESID 12 (P): ----- -0.190 0.509 0.341 0.130 ----- RESID 13 (I): 3.157 -0.275 -2.652 0.876 0.190 -0.145 RESID 14 (N): -6.102 0.123 -0.116 0.637 0.578 -1.996 RESID 15 (T): -0.100 -0.466 -0.813 2.869 0.216 -0.194 RESID 16 (A): -3.514 0.169 -0.032 -1.521 0.240 -0.124 RESID 17 (L): -0.326 0.267 2.236 0.218 -0.031 0.935 RESID 18 (T): 1.582 0.066 0.045 -1.662 0.431 -0.071 RESID 19 (L): -1.753 -0.550 3.199 2.132 0.159 0.246 RESID 20 (V): -0.272 -0.059 1.084 0.376 -0.608 -0.026 RESID 21 (M): -0.818 -0.675 0.274 2.192 -2.034 -0.532 RESID 22 (M): -0.211 0.023 -0.867 0.416 0.555 0.169 RESID 23 (T): 4.898 0.137 -0.064 -2.484 -0.196 0.939 RESID 24 (T): -1.073 0.537 0.736 -1.460 -0.198 -0.094 RESID 25 (R): -3.620 0.075 1.209 -0.332 1.516 0.277 RESID 26 (V): -0.979 0.012 -1.030 1.891 0.418 0.560 RESID 27 (V): -0.348 0.061 0.804 0.035 0.776 0.433 RESID 28 (S): -0.219 -0.375 ----- -0.785 0.416 0.076 RESID 29 (P): ----- 0.044 0.596 0.059 1.893 ----- RESID 30 (T): 1.524 -0.509 0.330 0.992 -0.379 0.290 RESID 31 (G): -0.372 ----- 1.354 1.464 ----- 0.023 RESID 32 (I): 6.219 -0.008 ----- -1.104 2.145 0.857 RESID 33 (P): ----- 0.200 0.607 0.676 0.630 ----- RESID 34 (A): -2.506 -0.368 -0.055 0.222 1.218 -0.798 RESID 35 (E): -0.663 -0.127 0.159 0.914 -0.460 0.655 RESID 36 (D): -0.826 0.064 0.216 0.911 0.478 -0.159 RESID 37 (I): -1.330 -0.293 ----- 1.204 -0.429 -0.223 RESID 38 (P): ----- -0.216 1.921 1.195 -0.090 ----- RESID 39 (R): -1.691 -0.073 -1.837 -0.908 -0.669 -0.597 RESID 40 (L): -0.032 -0.321 0.717 0.473 0.822 -0.541 RESID 41 (I): -3.430 -0.391 2.006 -0.867 -0.248 -0.770 RESID 42 (S): 5.474 -0.135 0.187 1.607 0.214 0.410 RESID 43 (M): 2.449 -0.174 -0.677 2.024 -0.497 0.718 RESID 44 (Q): -4.509 0.527 1.297 -0.839 2.083 0.220 RESID 45 (V): -3.348 0.551 2.670 0.768 -0.501 -0.463 RESID 46 (N): -2.354 0.002 0.014 -0.827 0.671 0.126 RESID 47 (Q): -4.045 0.278 -1.500 -1.893 0.743 0.009 RESID 48 (V): -5.690 0.258 1.416 -0.754 -0.175 -0.046 RESID 49 (V): 2.761 -0.027 ----- 0.310 0.363 0.262 RESID 50 (P): ----- -0.339 0.334 0.679 -0.344 ----- RESID 51 (M): 3.761 -0.713 -0.913 0.778 -0.363 0.282 RESID 52 (G): 0.298 ----- -0.509 -0.566 ----- -0.227 RESID 53 (T): -0.890 -0.205 -0.896 1.473 0.107 -0.023 RESID 54 (T): 1.635 0.090 -1.104 -1.671 -0.535 0.220 RESID 55 (L): 4.641 -0.205 -1.408 0.748 -1.415 0.098 RESID 56 (M): 3.411 0.172 ----- -1.421 -1.849 -0.543 RESID 57 (P): ----- 0.202 0.419 1.695 1.370 ----- RESID 58 (D): -5.766 -0.199 0.991 0.719 -0.893 -0.444 RESID 59 (M): -0.069 -0.213 0.096 1.460 -0.976 0.721 RESID 60 (V): -3.358 -0.149 0.668 0.833 -1.545 -0.131 RESID 61 (K): 0.785 -0.313 0.548 1.784 -0.384 0.845 RESID 62 (G): 4.067 ----- 0.123 -0.720 ----- 0.420 RESID 63 (Y): 1.458 -0.513 -0.494 2.106 -0.835 0.194 RESID 64 (A): 6.606 -0.148 ----- -1.367 0.420 0.815 RESID 65 (P): ----- -0.259 -1.269 0.336 -0.261 ----- DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 57 Average Difference: 0.231 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 68 Average Difference: 0.056 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 58 Average Difference: -0.136 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 65 Average Difference: -0.234 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 62 Average Difference: -0.102 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 57 Average Difference: -0.114 +/- 0.537 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.888 -0.185 RESID 1 (N): C 174.258 174.258 174.602 -0.344 RESID 1 (N): CA 53.192 53.192 53.053 0.139 RESID 1 (N): CB 38.954 38.954 39.354 -0.400 RESID 2 (Q): N 120.041 120.041 123.431 -3.390 RESID 2 (Q): HA 4.323 4.323 4.378 -0.055 RESID 2 (Q): C 176.004 176.004 175.270 0.734 RESID 2 (Q): CA 55.835 55.835 55.353 0.482 RESID 2 (Q): CB 29.640 29.640 29.267 0.373 RESID 2 (Q): H 8.597 8.597 8.580 0.017 RESID 3 (E): N 124.166 124.166 127.396 -3.230 RESID 3 (E): HA 4.294 4.294 4.506 -0.212 RESID 3 (E): C 177.305 177.305 175.434 1.871 RESID 3 (E): CA 56.597 56.597 55.741 0.856 RESID 3 (E): CB 32.196 32.196 30.983 1.213 RESID 3 (E): H 9.025 9.025 8.823 0.202 RESID 4 (S): N 118.222 118.222 120.685 -2.463 RESID 4 (S): HA 5.412 5.412 5.094 0.318 RESID 4 (S): C 171.713 171.713 173.901 -2.188 RESID 4 (S): CA 57.271 57.271 58.065 -0.794 RESID 4 (S): CB 66.319 66.319 65.103 1.216 RESID 4 (S): H 8.925 8.925 8.129 0.796 RESID 5 (V): N 122.304 122.304 123.330 -1.026 RESID 5 (V): HA 4.156 4.156 4.413 -0.257 RESID 5 (V): C 174.325 174.325 175.664 -1.339 RESID 5 (V): CA 63.408 63.408 63.661 -0.253 RESID 5 (V): CB 31.916 31.916 31.869 0.047 RESID 5 (V): H 8.506 8.506 8.755 -0.249 RESID 6 (V): N 126.068 126.068 126.556 -0.488 RESID 6 (V): HA 4.512 4.512 4.301 0.211 RESID 6 (V): C 174.958 174.958 174.724 0.234 RESID 6 (V): CA 59.365 59.365 60.135 -0.770 RESID 6 (V): CB 36.189 36.189 34.902 1.287 RESID 6 (V): H 8.637 8.637 8.302 0.335 RESID 7 (A): N 126.887 126.887 129.352 -2.465 RESID 7 (A): HA 4.441 4.441 4.165 0.276 RESID 7 (A): C 178.642 178.642 177.904 0.738 RESID 7 (A): CA 53.079 53.079 52.572 0.507 RESID 7 (A): CB 19.055 19.055 18.701 0.354 RESID 7 (A): H 8.318 8.318 8.145 0.173 RESID 8 (A): N 129.962 129.962 127.691 2.271 RESID 8 (A): HA 4.162 4.162 4.116 0.046 RESID 8 (A): C 174.975 174.975 177.077 -2.102 RESID 8 (A): CA 52.229 52.229 53.941 -1.712 RESID 8 (A): CB 19.350 19.350 19.249 0.101 RESID 8 (A): H 9.248 9.248 8.265 0.983 RESID 9 (Q): N 111.285 111.285 112.593 -1.308 RESID 9 (Q): HA 4.510 4.510 4.408 0.102 RESID 9 (Q): C 172.373 172.373 174.265 -1.892 RESID 9 (Q): CA 52.613 52.613 53.612 -0.999 RESID 9 (Q): CB 32.673 32.673 30.726 1.947 RESID 9 (Q): H 7.709 7.709 7.484 0.225 RESID 10 (L): N 120.553 120.553 122.254 -1.701 RESID 10 (L): HA 4.541 4.541 4.278 0.263 RESID 10 (L): C 177.120 177.120 175.561 1.559 RESID 10 (L): CA 56.329 56.329 56.116 0.213 RESID 10 (L): CB 41.176 41.176 42.127 -0.951 RESID 10 (L): H 8.501 8.501 8.506 -0.005 RESID 11 (I): N 132.775 132.775 128.596 4.179 RESID 11 (I): HA 4.604 4.604 4.610 -0.006 RESID 11 (I): CA 59.247 59.247 57.738 1.509 RESID 11 (I): CB 39.630 39.630 40.441 -0.811 RESID 11 (I): H 9.329 9.329 8.945 0.384 RESID 12 (P): HA 4.392 4.392 4.525 -0.133 RESID 12 (P): C 176.644 176.644 176.298 0.346 RESID 12 (P): CA 61.904 61.904 61.389 0.515 RESID 12 (P): CB 32.576 32.576 32.397 0.179 RESID 13 (I): N 121.774 121.774 120.325 1.449 RESID 13 (I): HA 3.380 3.380 3.588 -0.208 RESID 13 (I): C 173.621 173.621 175.900 -2.279 RESID 13 (I): CA 63.705 63.705 62.704 1.001 RESID 13 (I): CB 38.836 38.836 38.555 0.281 RESID 13 (I): H 7.938 7.938 8.148 -0.210 RESID 14 (N): N 117.013 117.013 121.590 -4.577 RESID 14 (N): HA 4.565 4.565 4.398 0.167 RESID 14 (N): C 173.943 173.943 173.832 0.111 RESID 14 (N): CA 55.344 55.344 54.938 0.406 RESID 14 (N): CB 37.014 37.014 36.334 0.680 RESID 14 (N): H 7.240 7.240 9.023 -1.783 RESID 15 (T): N 116.580 116.580 115.855 0.725 RESID 15 (T): HA 3.966 3.966 4.432 -0.466 RESID 15 (T): C 172.956 172.956 173.865 -0.909 RESID 15 (T): CA 64.332 64.332 61.876 2.457 RESID 15 (T): CB 69.532 69.532 69.772 -0.241 RESID 15 (T): H 7.313 7.313 7.467 -0.154 RESID 16 (A): N 128.035 128.035 131.304 -3.269 RESID 16 (A): HA 4.246 4.246 4.223 0.023 RESID 16 (A): C 176.643 176.643 177.137 -0.494 RESID 16 (A): CA 50.750 50.750 52.273 -1.523 RESID 16 (A): CB 18.653 18.653 18.472 0.181 RESID 16 (A): H 8.545 8.545 8.828 -0.283 RESID 17 (L): N 125.094 125.094 126.847 -1.753 RESID 17 (L): HA 4.505 4.505 4.278 0.227 RESID 17 (L): C 178.848 178.848 177.043 1.805 RESID 17 (L): CA 56.127 56.127 55.672 0.455 RESID 17 (L): CB 42.573 42.573 42.560 0.013 RESID 17 (L): H 9.114 9.114 8.411 0.703 RESID 18 (T): N 113.568 113.568 113.582 -0.014 RESID 18 (T): HA 4.623 4.623 4.427 0.196 RESID 18 (T): C 175.028 175.028 174.815 0.213 RESID 18 (T): CA 58.935 58.935 60.178 -1.243 RESID 18 (T): CB 71.185 71.185 71.203 -0.018 RESID 18 (T): H 7.980 7.980 8.001 -0.021 RESID 19 (L): N 121.118 121.118 121.481 -0.363 RESID 19 (L): HA 3.817 3.817 4.291 -0.474 RESID 19 (L): C 179.309 179.309 176.682 2.627 RESID 19 (L): CA 58.710 58.710 56.586 2.124 RESID 19 (L): CB 42.213 42.213 41.834 0.379 RESID 19 (L): H 8.882 8.882 8.544 0.338 RESID 20 (V): N 110.454 110.454 110.146 0.308 RESID 20 (V): HA 4.021 4.021 4.128 -0.107 RESID 20 (V): C 176.778 176.778 175.924 0.854 RESID 20 (V): CA 63.377 63.377 63.159 0.218 RESID 20 (V): CB 31.558 31.558 31.942 -0.384 RESID 20 (V): H 7.528 7.528 7.616 -0.088 RESID 21 (M): N 116.848 116.848 117.952 -1.104 RESID 21 (M): HA 3.940 3.940 4.572 -0.632 RESID 21 (M): C 175.514 175.514 175.173 0.341 RESID 21 (M): CA 57.965 57.965 55.601 2.364 RESID 21 (M): CB 32.889 32.889 34.593 -1.704 RESID 21 (M): H 7.518 7.518 8.048 -0.530 RESID 22 (M): N 116.986 116.986 117.221 -0.235 RESID 22 (M): HA 4.893 4.893 4.844 0.049 RESID 22 (M): C 173.981 173.981 174.819 -0.838 RESID 22 (M): CA 55.373 55.373 54.667 0.706 RESID 22 (M): CB 37.383 37.383 37.040 0.343 RESID 22 (M): H 7.709 7.709 7.349 0.359 RESID 23 (T): N 118.163 118.163 112.976 5.187 RESID 23 (T): HA 4.788 4.788 4.584 0.204 RESID 23 (T): C 172.307 172.307 172.565 -0.258 RESID 23 (T): CA 58.678 58.678 60.194 -1.516 RESID 23 (T): CB 69.836 69.836 70.526 -0.690 RESID 23 (T): H 9.041 9.041 8.186 0.855 RESID 24 (T): N 111.374 111.374 113.096 -1.722 RESID 24 (T): HA 5.691 5.691 5.089 0.602 RESID 24 (T): C 174.035 174.035 173.648 0.387 RESID 24 (T): CA 58.843 58.843 60.081 -1.238 RESID 24 (T): CB 71.456 71.456 71.079 0.377 RESID 24 (T): H 8.139 8.139 8.276 -0.137 RESID 25 (R): N 119.402 119.402 122.951 -3.549 RESID 25 (R): HA 4.575 4.575 4.406 0.169 RESID 25 (R): C 174.979 174.979 173.646 1.333 RESID 25 (R): CA 55.085 55.085 55.478 -0.393 RESID 25 (R): CB 35.806 35.806 33.585 2.221 RESID 25 (R): H 8.626 8.626 8.303 0.323 RESID 26 (V): N 124.668 124.668 124.976 -0.308 RESID 26 (V): HA 4.132 4.132 4.035 0.097 RESID 26 (V): C 174.893 174.893 176.091 -1.198 RESID 26 (V): CA 64.085 64.085 62.562 1.524 RESID 26 (V): CB 30.450 30.450 30.271 0.179 RESID 26 (V): H 9.050 9.050 8.395 0.655 RESID 27 (V): N 123.136 123.136 123.495 -0.359 RESID 27 (V): HA 4.649 4.649 4.594 0.055 RESID 27 (V): C 174.747 174.747 173.851 0.896 RESID 27 (V): CA 59.232 59.232 59.124 0.108 RESID 27 (V): CB 36.205 36.205 35.446 0.759 RESID 27 (V): H 8.266 8.266 7.863 0.403 RESID 28 (S): N 116.564 116.564 116.640 -0.076 RESID 28 (S): HA 4.535 4.535 4.902 -0.367 RESID 28 (S): CA 54.880 54.880 55.524 -0.644 RESID 28 (S): CB 64.922 64.922 64.355 0.567 RESID 28 (S): H 8.302 8.302 8.181 0.121 RESID 29 (P): HA 4.774 4.774 4.718 0.056 RESID 29 (P): C 176.324 176.324 175.726 0.598 RESID 29 (P): CA 62.543 62.543 62.467 0.076 RESID 29 (P): CB 34.561 34.561 32.668 1.893 RESID 30 (T): N 113.418 113.418 111.914 1.504 RESID 30 (T): HA 3.830 3.830 4.350 -0.520 RESID 30 (T): C 174.556 174.556 174.099 0.457 RESID 30 (T): CA 62.846 62.846 61.627 1.219 RESID 30 (T): CB 69.384 69.384 69.788 -0.404 RESID 30 (T): H 8.492 8.492 8.188 0.304 RESID 31 (G): N 109.224 109.224 109.513 -0.289 RESID 31 (G): C 174.722 174.722 173.423 1.299 RESID 31 (G): CA 44.844 44.844 43.414 1.430 RESID 31 (G): H 8.054 8.054 8.101 -0.047 RESID 32 (I): N 128.549 128.549 122.531 6.018 RESID 32 (I): HA 3.959 3.959 4.006 -0.047 RESID 32 (I): CA 61.251 61.251 62.052 -0.801 RESID 32 (I): CB 39.665 39.665 37.495 2.170 RESID 32 (I): H 8.820 8.820 7.966 0.854 RESID 33 (P): HA 4.777 4.777 4.595 0.182 RESID 33 (P): C 177.878 177.878 177.326 0.552 RESID 33 (P): CA 63.110 63.110 62.403 0.707 RESID 33 (P): CB 32.793 32.793 32.181 0.612 RESID 34 (A): N 123.151 123.151 125.827 -2.676 RESID 34 (A): HA 3.722 3.722 4.042 -0.320 RESID 34 (A): C 179.547 179.547 179.497 0.050 RESID 34 (A): CA 54.835 54.835 54.865 -0.031 RESID 34 (A): CB 19.974 19.974 18.551 1.423 RESID 34 (A): H 7.973 7.973 8.740 -0.767 RESID 35 (E): N 116.421 116.421 117.307 -0.886 RESID 35 (E): HA 4.022 4.022 4.127 -0.105 RESID 35 (E): C 176.479 176.479 176.409 0.070 RESID 35 (E): CA 58.966 58.966 58.158 0.808 RESID 35 (E): CB 28.642 28.642 29.092 -0.450 RESID 35 (E): H 9.247 9.247 8.600 0.647 RESID 36 (D): N 118.097 118.097 118.858 -0.761 RESID 36 (D): HA 4.955 4.955 4.876 0.079 RESID 36 (D): C 176.823 176.823 176.713 0.110 RESID 36 (D): CA 54.568 54.568 53.912 0.656 RESID 36 (D): CB 40.971 40.971 40.507 0.464 RESID 36 (D): H 8.146 8.146 8.316 -0.170 RESID 37 (I): N 121.429 121.429 122.732 -1.303 RESID 37 (I): HA 3.636 3.636 3.962 -0.326 RESID 37 (I): CA 68.859 68.859 67.543 1.316 RESID 37 (I): CB 35.859 35.859 36.389 -0.530 RESID 37 (I): H 7.520 7.520 7.902 -0.382 RESID 38 (P): HA 4.183 4.183 4.408 -0.225 RESID 38 (P): C 179.052 179.052 176.940 2.112 RESID 38 (P): CA 65.906 65.906 64.554 1.352 RESID 38 (P): CB 31.030 31.030 31.010 0.020 RESID 39 (R): N 115.064 115.064 117.007 -1.943 RESID 39 (R): HA 4.237 4.237 4.375 -0.138 RESID 39 (R): C 176.002 176.002 177.886 -1.884 RESID 39 (R): CA 57.362 57.362 57.975 -0.613 RESID 39 (R): CB 30.510 30.510 31.305 -0.795 RESID 39 (R): H 7.367 7.367 7.968 -0.601 RESID 40 (L): N 118.158 118.158 118.520 -0.362 RESID 40 (L): HA 4.080 4.080 4.354 -0.274 RESID 40 (L): C 177.804 177.804 177.109 0.695 RESID 40 (L): CA 55.770 55.770 55.570 0.200 RESID 40 (L): CB 42.782 42.782 41.778 1.004 RESID 40 (L): H 7.782 7.782 8.317 -0.535 RESID 41 (I): N 115.608 115.608 117.754 -2.146 RESID 41 (I): HA 3.345 3.345 3.767 -0.422 RESID 41 (I): C 178.078 178.078 176.320 1.758 RESID 41 (I): CA 62.606 62.606 63.251 -0.645 RESID 41 (I): CB 36.606 36.606 36.362 0.244 RESID 41 (I): H 6.799 6.799 7.533 -0.734 RESID 42 (S): N 121.395 121.395 118.640 2.755 RESID 42 (S): HA 3.991 3.991 4.119 -0.128 RESID 42 (S): C 173.816 173.816 173.777 0.039 RESID 42 (S): CA 62.348 62.348 60.251 2.097 RESID 42 (S): CB 62.947 62.947 63.400 -0.453 RESID 42 (S): H 9.328 9.328 8.920 0.408 RESID 43 (M): N 123.672 123.672 120.729 2.943 RESID 43 (M): HA 4.449 4.449 4.633 -0.184 RESID 43 (M): C 175.128 175.128 176.028 -0.900 RESID 43 (M): CA 57.119 57.119 55.159 1.960 RESID 43 (M): CB 32.831 32.831 33.403 -0.572 RESID 43 (M): H 8.806 8.806 8.014 0.792 RESID 44 (Q): N 118.463 118.463 122.879 -4.416 RESID 44 (Q): HA 5.256 5.256 4.729 0.527 RESID 44 (Q): C 177.035 177.035 175.877 1.158 RESID 44 (Q): CA 54.304 54.304 55.362 -1.058 RESID 44 (Q): CB 32.083 32.083 29.912 2.171 RESID 44 (Q): H 8.947 8.947 8.734 0.213 RESID 45 (V): N 111.238 111.238 112.997 -1.759 RESID 45 (V): HA 5.297 5.297 4.704 0.593 RESID 45 (V): C 177.962 177.962 175.539 2.423 RESID 45 (V): CA 59.950 59.950 59.272 0.678 RESID 45 (V): CB 33.437 33.437 34.197 -0.760 RESID 45 (V): H 7.564 7.564 7.996 -0.432 RESID 46 (N): N 118.782 118.782 121.123 -2.341 RESID 46 (N): HA 4.716 4.716 4.713 0.003 RESID 46 (N): C 174.812 174.812 174.921 -0.109 RESID 46 (N): CA 51.680 51.680 52.374 -0.694 RESID 46 (N): CB 39.469 39.469 38.872 0.597 RESID 46 (N): H 8.556 8.556 8.334 0.222 RESID 47 (Q): N 112.810 112.810 116.734 -3.924 RESID 47 (Q): HA 4.549 4.549 4.265 0.284 RESID 47 (Q): C 172.365 172.365 173.862 -1.497 RESID 47 (Q): CA 53.013 53.013 54.899 -1.886 RESID 47 (Q): CB 32.841 32.841 32.070 0.771 RESID 47 (Q): H 7.663 7.663 7.614 0.049 RESID 48 (V): N 118.841 118.841 124.373 -5.532 RESID 48 (V): HA 4.184 4.184 3.925 0.259 RESID 48 (V): C 176.865 176.865 175.372 1.493 RESID 48 (V): CA 62.932 62.932 63.748 -0.816 RESID 48 (V): CB 31.788 31.788 31.980 -0.192 RESID 48 (V): H 8.407 8.407 8.435 -0.028 RESID 49 (V): N 130.600 130.600 127.783 2.817 RESID 49 (V): HA 4.547 4.547 4.623 -0.076 RESID 49 (V): CA 59.419 59.419 58.098 1.321 RESID 49 (V): CB 33.236 33.236 32.721 0.515 RESID 49 (V): H 9.165 9.165 9.005 0.160 RESID 50 (P): HA 4.227 4.227 4.616 -0.389 RESID 50 (P): C 176.512 176.512 176.212 0.300 RESID 50 (P): CA 62.220 62.220 61.424 0.796 RESID 50 (P): CB 32.282 32.282 32.567 -0.285 RESID 51 (M): N 123.146 123.146 119.505 3.641 RESID 51 (M): HA 3.322 3.322 4.051 -0.729 RESID 51 (M): C 176.953 176.953 177.822 -0.869 RESID 51 (M): CA 58.534 58.534 57.712 0.822 RESID 51 (M): CB 32.593 32.593 32.996 -0.403 RESID 51 (M): H 8.598 8.598 8.325 0.273 RESID 52 (G): N 114.707 114.707 114.173 0.534 RESID 52 (G): C 173.693 173.693 174.507 -0.814 RESID 52 (G): CA 45.046 45.046 45.748 -0.702 RESID 52 (G): H 8.852 8.852 9.125 -0.273 RESID 53 (T): N 119.372 119.372 120.657 -1.285 RESID 53 (T): HA 4.143 4.143 4.371 -0.228 RESID 53 (T): C 173.482 173.482 174.582 -1.100 RESID 53 (T): CA 63.363 63.363 62.729 0.634 RESID 53 (T): CB 69.448 69.448 68.972 0.476 RESID 53 (T): H 7.706 7.706 7.765 -0.059 RESID 54 (T): N 125.168 125.168 123.456 1.712 RESID 54 (T): HA 4.137 4.137 4.167 -0.030 RESID 54 (T): C 173.018 173.018 174.160 -1.142 RESID 54 (T): CA 63.314 63.314 64.931 -1.617 RESID 54 (T): CB 68.846 68.846 69.343 -0.497 RESID 54 (T): H 8.914 8.914 8.648 0.266 RESID 55 (L): N 131.166 131.166 126.298 4.868 RESID 55 (L): HA 4.298 4.298 4.507 -0.209 RESID 55 (L): C 174.234 174.234 175.722 -1.488 RESID 55 (L): CA 55.132 55.132 54.326 0.806 RESID 55 (L): CB 42.317 42.317 43.856 -1.539 RESID 55 (L): H 9.006 9.006 8.882 0.124 RESID 56 (M): N 126.627 126.627 123.140 3.487 RESID 56 (M): HA 5.043 5.043 4.859 0.184 RESID 56 (M): CA 51.058 51.058 52.372 -1.314 RESID 56 (M): CB 31.593 31.593 33.156 -1.563 RESID 56 (M): H 8.028 8.028 8.548 -0.520 RESID 57 (P): HA 3.695 3.695 3.486 0.209 RESID 57 (P): C 176.780 176.780 176.131 0.649 RESID 57 (P): CA 66.142 66.142 64.260 1.882 RESID 57 (P): CB 32.795 32.795 31.330 1.465 RESID 58 (D): N 110.360 110.360 113.898 -3.538 RESID 58 (D): HA 4.436 4.436 4.625 -0.189 RESID 58 (D): C 176.945 176.945 175.908 1.037 RESID 58 (D): CA 54.660 54.660 54.469 0.191 RESID 58 (D): CB 39.716 39.716 40.186 -0.470 RESID 58 (D): H 8.036 8.036 8.577 -0.541 RESID 59 (M): N 116.951 116.951 118.097 -1.146 RESID 59 (M): HA 4.642 4.642 4.796 -0.154 RESID 59 (M): C 174.817 174.817 174.489 0.328 RESID 59 (M): CA 56.757 56.757 55.615 1.142 RESID 59 (M): CB 33.587 33.587 34.634 -1.047 RESID 59 (M): H 8.066 8.066 7.347 0.719 RESID 60 (V): N 117.470 117.470 120.135 -2.665 RESID 60 (V): HA 4.351 4.351 4.486 -0.135 RESID 60 (V): C 176.067 176.067 175.530 0.537 RESID 60 (V): CA 61.229 61.229 59.571 1.658 RESID 60 (V): CB 33.146 33.146 34.083 -0.937 RESID 60 (V): H 7.109 7.109 7.225 -0.116 RESID 61 (K): N 128.839 128.839 128.222 0.617 RESID 61 (K): HA 4.122 4.122 4.449 -0.327 RESID 61 (K): C 177.652 177.652 176.964 0.688 RESID 61 (K): CA 58.146 58.146 55.951 2.195 RESID 61 (K): CB 32.336 32.336 32.600 -0.265 RESID 61 (K): H 9.069 9.069 8.231 0.838 RESID 62 (G): N 113.363 113.363 109.204 4.159 RESID 62 (G): C 174.621 174.621 174.462 0.159 RESID 62 (G): CA 45.506 45.506 46.262 -0.756 RESID 62 (G): H 9.094 9.094 8.670 0.424 RESID 63 (Y): N 120.959 120.959 119.655 1.304 RESID 63 (Y): HA 3.971 3.971 4.502 -0.531 RESID 63 (Y): C 174.228 174.228 174.749 -0.521 RESID 63 (Y): CA 60.374 60.374 58.076 2.298 RESID 63 (Y): CB 39.040 39.040 39.969 -0.929 RESID 63 (Y): H 7.564 7.564 7.406 0.158 RESID 64 (A): N 129.533 129.533 122.931 6.602 RESID 64 (A): HA 4.425 4.425 4.455 -0.030 RESID 64 (A): CA 49.480 49.480 50.932 -1.452 RESID 64 (A): CB 19.620 19.620 18.721 0.899 RESID 64 (A): H 7.546 7.546 6.727 0.819 RESID 65 (P): HA 4.250 4.250 4.495 -0.245 RESID 65 (P): C 175.380 175.380 176.645 -1.265 RESID 65 (P): CA 62.712 62.712 62.411 0.301 RESID 65 (P): CB 32.210 32.210 32.376 -0.166 N HA C CA CB H RESID 2 (Q): -3.390 -0.055 0.734 0.482 0.373 0.017 RESID 3 (E): -3.230 -0.212 1.871 0.856 1.213 0.202 RESID 4 (S): -2.463 0.318 -2.188 -0.794 1.216 0.796 RESID 5 (V): -1.026 -0.257 -1.339 -0.253 0.047 -0.249 RESID 6 (V): -0.488 0.211 0.234 -0.770 1.287 0.335 RESID 7 (A): -2.465 0.276 0.738 0.507 0.354 0.173 RESID 8 (A): 2.271 0.046 -2.102 -1.712 0.101 0.983 RESID 9 (Q): -1.308 0.102 -1.892 -0.999 1.947 0.225 RESID 10 (L): -1.701 0.263 1.559 0.213 -0.951 -0.005 RESID 11 (I): 4.179 -0.006 ----- 1.509 -0.811 0.384 RESID 12 (P): ----- -0.133 0.346 0.515 0.179 ----- RESID 13 (I): 1.449 -0.208 -2.279 1.001 0.281 -0.210 RESID 14 (N): -4.577 0.167 0.111 0.406 0.680 -1.783 RESID 15 (T): 0.725 -0.466 -0.909 2.457 -0.241 -0.154 RESID 16 (A): -3.269 0.023 -0.494 -1.523 0.181 -0.283 RESID 17 (L): -1.753 0.227 1.805 0.455 0.013 0.703 RESID 18 (T): -0.014 0.196 0.213 -1.243 -0.018 -0.021 RESID 19 (L): -0.363 -0.474 2.627 2.124 0.379 0.338 RESID 20 (V): 0.308 -0.107 0.854 0.218 -0.384 -0.088 RESID 21 (M): -1.104 -0.632 0.341 2.364 -1.704 -0.530 RESID 22 (M): -0.235 0.049 -0.838 0.706 0.343 0.359 RESID 23 (T): 5.187 0.204 -0.258 -1.516 -0.690 0.855 RESID 24 (T): -1.722 0.602 0.387 -1.238 0.377 -0.137 RESID 25 (R): -3.549 0.169 1.333 -0.393 2.221 0.323 RESID 26 (V): -0.308 0.097 -1.198 1.524 0.179 0.655 RESID 27 (V): -0.359 0.055 0.896 0.108 0.759 0.403 RESID 28 (S): -0.076 -0.367 ----- -0.644 0.567 0.121 RESID 29 (P): ----- 0.056 0.598 0.076 1.893 ----- RESID 30 (T): 1.504 -0.520 0.457 1.219 -0.404 0.304 RESID 31 (G): -0.289 ----- 1.299 1.430 ----- -0.047 RESID 32 (I): 6.018 -0.047 ----- -0.801 2.170 0.854 RESID 33 (P): ----- 0.182 0.552 0.707 0.612 ----- RESID 34 (A): -2.676 -0.320 0.050 -0.031 1.423 -0.767 RESID 35 (E): -0.886 -0.105 0.070 0.808 -0.450 0.647 RESID 36 (D): -0.761 0.079 0.110 0.656 0.464 -0.170 RESID 37 (I): -1.303 -0.326 ----- 1.316 -0.530 -0.382 RESID 38 (P): ----- -0.225 2.112 1.352 0.020 ----- RESID 39 (R): -1.943 -0.138 -1.884 -0.613 -0.795 -0.601 RESID 40 (L): -0.362 -0.274 0.695 0.200 1.004 -0.535 RESID 41 (I): -2.146 -0.422 1.758 -0.645 0.244 -0.734 RESID 42 (S): 2.755 -0.128 0.039 2.097 -0.453 0.408 RESID 43 (M): 2.943 -0.184 -0.900 1.960 -0.572 0.792 RESID 44 (Q): -4.416 0.527 1.158 -1.058 2.171 0.213 RESID 45 (V): -1.759 0.593 2.423 0.678 -0.760 -0.432 RESID 46 (N): -2.341 0.003 -0.109 -0.694 0.597 0.222 RESID 47 (Q): -3.924 0.284 -1.497 -1.886 0.771 0.049 RESID 48 (V): -5.532 0.259 1.493 -0.816 -0.192 -0.028 RESID 49 (V): 2.817 -0.076 ----- 1.321 0.515 0.160 RESID 50 (P): ----- -0.389 0.300 0.796 -0.285 ----- RESID 51 (M): 3.641 -0.729 -0.869 0.822 -0.403 0.273 RESID 52 (G): 0.534 ----- -0.814 -0.702 ----- -0.273 RESID 53 (T): -1.285 -0.228 -1.100 0.634 0.476 -0.059 RESID 54 (T): 1.712 -0.030 -1.142 -1.617 -0.497 0.266 RESID 55 (L): 4.868 -0.209 -1.488 0.806 -1.539 0.124 RESID 56 (M): 3.487 0.184 ----- -1.314 -1.563 -0.520 RESID 57 (P): ----- 0.209 0.649 1.882 1.465 ----- RESID 58 (D): -3.538 -0.189 1.037 0.191 -0.470 -0.541 RESID 59 (M): -1.146 -0.154 0.328 1.142 -1.047 0.719 RESID 60 (V): -2.665 -0.135 0.537 1.658 -0.937 -0.116 RESID 61 (K): 0.617 -0.327 0.688 2.195 -0.265 0.838 RESID 62 (G): 4.159 ----- 0.159 -0.756 ----- 0.424 RESID 63 (Y): 1.304 -0.531 -0.521 2.298 -0.929 0.158 RESID 64 (A): 6.602 -0.030 ----- -1.452 0.899 0.819 RESID 65 (P): ----- -0.245 -1.265 0.301 -0.166 ----- DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 57 Average Difference: 0.233 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 68 Average Difference: 0.049 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 58 Average Difference: -0.088 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 65 Average Difference: -0.287 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 0.923 ppm Count: 62 Average Difference: -0.161 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 57 Average Difference: -0.096 +/- 0.510 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.874 -0.171 RESID 1 (N): C 174.258 174.258 174.553 -0.295 RESID 1 (N): CA 53.192 53.192 52.982 0.210 RESID 1 (N): CB 38.954 38.954 39.786 -0.832 RESID 2 (Q): N 120.041 120.041 122.461 -2.420 RESID 2 (Q): HA 4.323 4.323 4.140 0.183 RESID 2 (Q): C 176.004 176.004 175.123 0.881 RESID 2 (Q): CA 55.835 55.835 56.101 -0.266 RESID 2 (Q): CB 29.640 29.640 29.101 0.539 RESID 2 (Q): H 8.597 8.597 8.538 0.059 RESID 3 (E): N 124.166 124.166 125.784 -1.618 RESID 3 (E): HA 4.294 4.294 4.531 -0.237 RESID 3 (E): C 177.305 177.305 175.096 2.209 RESID 3 (E): CA 56.597 56.597 55.198 1.399 RESID 3 (E): CB 32.196 32.196 31.419 0.776 RESID 3 (E): H 9.025 9.025 8.575 0.450 RESID 4 (S): N 118.222 118.222 120.780 -2.558 RESID 4 (S): HA 5.412 5.412 5.081 0.331 RESID 4 (S): C 171.713 171.713 174.063 -2.350 RESID 4 (S): CA 57.271 57.271 58.064 -0.793 RESID 4 (S): CB 66.319 66.319 64.991 1.328 RESID 4 (S): H 8.925 8.925 8.199 0.726 RESID 5 (V): N 122.304 122.304 124.042 -1.738 RESID 5 (V): HA 4.156 4.156 4.436 -0.280 RESID 5 (V): C 174.325 174.325 175.691 -1.366 RESID 5 (V): CA 63.408 63.408 64.504 -1.097 RESID 5 (V): CB 31.916 31.916 32.121 -0.205 RESID 5 (V): H 8.506 8.506 8.794 -0.288 RESID 6 (V): N 126.068 126.068 126.512 -0.444 RESID 6 (V): HA 4.512 4.512 4.266 0.246 RESID 6 (V): C 174.958 174.958 174.718 0.240 RESID 6 (V): CA 59.365 59.365 60.437 -1.072 RESID 6 (V): CB 36.189 36.189 35.251 0.938 RESID 6 (V): H 8.637 8.637 8.527 0.110 RESID 7 (A): N 126.887 126.887 129.403 -2.516 RESID 7 (A): HA 4.441 4.441 4.345 0.096 RESID 7 (A): C 178.642 178.642 177.851 0.791 RESID 7 (A): CA 53.079 53.079 52.392 0.686 RESID 7 (A): CB 19.055 19.055 18.706 0.349 RESID 7 (A): H 8.318 8.318 8.123 0.195 RESID 8 (A): N 129.962 129.962 128.038 1.924 RESID 8 (A): HA 4.162 4.162 4.132 0.030 RESID 8 (A): C 174.975 174.975 177.155 -2.180 RESID 8 (A): CA 52.229 52.229 54.075 -1.847 RESID 8 (A): CB 19.350 19.350 19.296 0.054 RESID 8 (A): H 9.248 9.248 8.362 0.886 RESID 9 (Q): N 111.285 111.285 113.312 -2.027 RESID 9 (Q): HA 4.510 4.510 4.459 0.051 RESID 9 (Q): C 172.373 172.373 174.313 -1.940 RESID 9 (Q): CA 52.613 52.613 53.235 -0.622 RESID 9 (Q): CB 32.673 32.673 31.249 1.424 RESID 9 (Q): H 7.709 7.709 7.632 0.077 RESID 10 (L): N 120.553 120.553 122.720 -2.167 RESID 10 (L): HA 4.541 4.541 4.379 0.162 RESID 10 (L): C 177.120 177.120 175.550 1.570 RESID 10 (L): CA 56.329 56.329 55.693 0.636 RESID 10 (L): CB 41.176 41.176 41.893 -0.717 RESID 10 (L): H 8.501 8.501 8.439 0.062 RESID 11 (I): N 132.775 132.775 129.101 3.674 RESID 11 (I): HA 4.604 4.604 4.573 0.031 RESID 11 (I): CA 59.247 59.247 57.887 1.360 RESID 11 (I): CB 39.630 39.630 39.761 -0.132 RESID 11 (I): H 9.329 9.329 8.955 0.374 RESID 12 (P): HA 4.392 4.392 4.436 -0.044 RESID 12 (P): C 176.644 176.644 176.314 0.330 RESID 12 (P): CA 61.904 61.904 61.755 0.149 RESID 12 (P): CB 32.576 32.576 32.200 0.376 RESID 13 (I): N 121.774 121.774 119.116 2.658 RESID 13 (I): HA 3.380 3.380 3.720 -0.340 RESID 13 (I): C 173.621 173.621 176.671 -3.050 RESID 13 (I): CA 63.705 63.705 62.022 1.683 RESID 13 (I): CB 38.836 38.836 39.087 -0.251 RESID 13 (I): H 7.938 7.938 8.123 -0.185 RESID 14 (N): N 117.013 117.013 124.174 -7.161 RESID 14 (N): HA 4.565 4.565 4.394 0.171 RESID 14 (N): C 173.943 173.943 173.668 0.275 RESID 14 (N): CA 55.344 55.344 54.622 0.722 RESID 14 (N): CB 37.014 37.014 37.315 -0.301 RESID 14 (N): H 7.240 7.240 9.152 -1.912 RESID 15 (T): N 116.580 116.580 115.204 1.376 RESID 15 (T): HA 3.966 3.966 4.459 -0.493 RESID 15 (T): C 172.956 172.956 173.772 -0.816 RESID 15 (T): CA 64.332 64.332 61.783 2.549 RESID 15 (T): CB 69.532 69.532 70.062 -0.530 RESID 15 (T): H 7.313 7.313 7.466 -0.153 RESID 16 (A): N 128.035 128.035 131.274 -3.239 RESID 16 (A): HA 4.246 4.246 4.211 0.035 RESID 16 (A): C 176.643 176.643 177.099 -0.456 RESID 16 (A): CA 50.750 50.750 52.390 -1.640 RESID 16 (A): CB 18.653 18.653 18.497 0.155 RESID 16 (A): H 8.545 8.545 8.814 -0.269 RESID 17 (L): N 125.094 125.094 126.976 -1.882 RESID 17 (L): HA 4.505 4.505 4.295 0.210 RESID 17 (L): C 178.848 178.848 177.129 1.719 RESID 17 (L): CA 56.127 56.127 55.624 0.502 RESID 17 (L): CB 42.573 42.573 42.610 -0.037 RESID 17 (L): H 9.114 9.114 8.406 0.708 RESID 18 (T): N 113.568 113.568 113.438 0.130 RESID 18 (T): HA 4.623 4.623 4.424 0.199 RESID 18 (T): C 175.028 175.028 174.838 0.190 RESID 18 (T): CA 58.935 58.935 60.205 -1.270 RESID 18 (T): CB 71.185 71.185 71.318 -0.133 RESID 18 (T): H 7.980 7.980 8.004 -0.024 RESID 19 (L): N 121.118 121.118 122.342 -1.224 RESID 19 (L): HA 3.817 3.817 4.270 -0.453 RESID 19 (L): C 179.309 179.309 177.220 2.089 RESID 19 (L): CA 58.710 58.710 56.979 1.731 RESID 19 (L): CB 42.213 42.213 41.425 0.788 RESID 19 (L): H 8.882 8.882 8.618 0.264 RESID 20 (V): N 110.454 110.454 111.433 -0.979 RESID 20 (V): HA 4.021 4.021 4.138 -0.117 RESID 20 (V): C 176.778 176.778 175.717 1.061 RESID 20 (V): CA 63.377 63.377 63.837 -0.460 RESID 20 (V): CB 31.558 31.558 31.951 -0.393 RESID 20 (V): H 7.528 7.528 7.795 -0.267 RESID 21 (M): N 116.848 116.848 117.582 -0.734 RESID 21 (M): HA 3.940 3.940 4.589 -0.649 RESID 21 (M): C 175.514 175.514 175.278 0.236 RESID 21 (M): CA 57.965 57.965 55.645 2.320 RESID 21 (M): CB 32.889 32.889 34.939 -2.050 RESID 21 (M): H 7.518 7.518 8.031 -0.513 RESID 22 (M): N 116.986 116.986 117.708 -0.722 RESID 22 (M): HA 4.893 4.893 4.888 0.005 RESID 22 (M): C 173.981 173.981 174.700 -0.719 RESID 22 (M): CA 55.373 55.373 54.669 0.704 RESID 22 (M): CB 37.383 37.383 37.167 0.216 RESID 22 (M): H 7.709 7.709 7.352 0.357 RESID 23 (T): N 118.163 118.163 113.261 4.902 RESID 23 (T): HA 4.788 4.788 4.645 0.143 RESID 23 (T): C 172.307 172.307 172.397 -0.090 RESID 23 (T): CA 58.678 58.678 60.458 -1.780 RESID 23 (T): CB 69.836 69.836 70.350 -0.514 RESID 23 (T): H 9.041 9.041 8.267 0.774 RESID 24 (T): N 111.374 111.374 113.138 -1.764 RESID 24 (T): HA 5.691 5.691 5.100 0.591 RESID 24 (T): C 174.035 174.035 173.664 0.371 RESID 24 (T): CA 58.843 58.843 60.052 -1.209 RESID 24 (T): CB 71.456 71.456 71.323 0.133 RESID 24 (T): H 8.139 8.139 8.239 -0.100 RESID 25 (R): N 119.402 119.402 123.647 -4.245 RESID 25 (R): HA 4.575 4.575 4.435 0.140 RESID 25 (R): C 174.979 174.979 173.741 1.238 RESID 25 (R): CA 55.085 55.085 55.610 -0.525 RESID 25 (R): CB 35.806 35.806 33.717 2.089 RESID 25 (R): H 8.626 8.626 8.341 0.285 RESID 26 (V): N 124.668 124.668 125.826 -1.158 RESID 26 (V): HA 4.132 4.132 4.191 -0.059 RESID 26 (V): C 174.893 174.893 176.319 -1.426 RESID 26 (V): CA 64.085 64.085 62.310 1.775 RESID 26 (V): CB 30.450 30.450 29.900 0.550 RESID 26 (V): H 9.050 9.050 8.423 0.627 RESID 27 (V): N 123.136 123.136 123.391 -0.255 RESID 27 (V): HA 4.649 4.649 4.552 0.097 RESID 27 (V): C 174.747 174.747 174.177 0.570 RESID 27 (V): CA 59.232 59.232 59.401 -0.169 RESID 27 (V): CB 36.205 36.205 35.225 0.980 RESID 27 (V): H 8.266 8.266 7.966 0.300 RESID 28 (S): N 116.564 116.564 116.467 0.097 RESID 28 (S): HA 4.535 4.535 4.937 -0.402 RESID 28 (S): CA 54.880 54.880 55.482 -0.602 RESID 28 (S): CB 64.922 64.922 64.427 0.495 RESID 28 (S): H 8.302 8.302 8.165 0.137 RESID 29 (P): HA 4.774 4.774 4.721 0.053 RESID 29 (P): C 176.324 176.324 175.868 0.456 RESID 29 (P): CA 62.543 62.543 62.401 0.142 RESID 29 (P): CB 34.561 34.561 32.914 1.647 RESID 30 (T): N 113.418 113.418 112.012 1.406 RESID 30 (T): HA 3.830 3.830 4.287 -0.457 RESID 30 (T): C 174.556 174.556 174.222 0.334 RESID 30 (T): CA 62.846 62.846 62.101 0.745 RESID 30 (T): CB 69.384 69.384 69.361 0.023 RESID 30 (T): H 8.492 8.492 8.249 0.243 RESID 31 (G): N 109.224 109.224 109.153 0.071 RESID 31 (G): C 174.722 174.722 173.389 1.333 RESID 31 (G): CA 44.844 44.844 43.505 1.339 RESID 31 (G): H 8.054 8.054 8.018 0.036 RESID 32 (I): N 128.549 128.549 122.652 5.897 RESID 32 (I): HA 3.959 3.959 4.001 -0.042 RESID 32 (I): CA 61.251 61.251 62.114 -0.862 RESID 32 (I): CB 39.665 39.665 37.601 2.064 RESID 32 (I): H 8.820 8.820 8.220 0.600 RESID 33 (P): HA 4.777 4.777 4.570 0.207 RESID 33 (P): C 177.878 177.878 177.234 0.644 RESID 33 (P): CA 63.110 63.110 62.484 0.626 RESID 33 (P): CB 32.793 32.793 32.129 0.664 RESID 34 (A): N 123.151 123.151 126.380 -3.229 RESID 34 (A): HA 3.722 3.722 4.042 -0.320 RESID 34 (A): C 179.547 179.547 179.468 0.079 RESID 34 (A): CA 54.835 54.835 54.850 -0.015 RESID 34 (A): CB 19.974 19.974 18.558 1.416 RESID 34 (A): H 7.973 7.973 8.837 -0.864 RESID 35 (E): N 116.421 116.421 117.246 -0.825 RESID 35 (E): HA 4.022 4.022 4.136 -0.114 RESID 35 (E): C 176.479 176.479 176.364 0.115 RESID 35 (E): CA 58.966 58.966 58.131 0.835 RESID 35 (E): CB 28.642 28.642 29.090 -0.448 RESID 35 (E): H 9.247 9.247 8.611 0.636 RESID 36 (D): N 118.097 118.097 118.819 -0.722 RESID 36 (D): HA 4.955 4.955 4.887 0.068 RESID 36 (D): C 176.823 176.823 176.706 0.117 RESID 36 (D): CA 54.568 54.568 53.757 0.811 RESID 36 (D): CB 40.971 40.971 40.528 0.443 RESID 36 (D): H 8.146 8.146 8.309 -0.163 RESID 37 (I): N 121.429 121.429 122.744 -1.315 RESID 37 (I): HA 3.636 3.636 3.956 -0.320 RESID 37 (I): CA 68.859 68.859 67.504 1.355 RESID 37 (I): CB 35.859 35.859 36.393 -0.534 RESID 37 (I): H 7.520 7.520 7.847 -0.327 RESID 38 (P): HA 4.183 4.183 4.399 -0.216 RESID 38 (P): C 179.052 179.052 177.108 1.944 RESID 38 (P): CA 65.906 65.906 64.693 1.213 RESID 38 (P): CB 31.030 31.030 31.114 -0.084 RESID 39 (R): N 115.064 115.064 116.815 -1.751 RESID 39 (R): HA 4.237 4.237 4.323 -0.086 RESID 39 (R): C 176.002 176.002 177.879 -1.877 RESID 39 (R): CA 57.362 57.362 58.197 -0.835 RESID 39 (R): CB 30.510 30.510 31.190 -0.680 RESID 39 (R): H 7.367 7.367 7.977 -0.610 RESID 40 (L): N 118.158 118.158 118.211 -0.053 RESID 40 (L): HA 4.080 4.080 4.389 -0.309 RESID 40 (L): C 177.804 177.804 177.089 0.715 RESID 40 (L): CA 55.770 55.770 55.319 0.451 RESID 40 (L): CB 42.782 42.782 41.916 0.866 RESID 40 (L): H 7.782 7.782 8.324 -0.542 RESID 41 (I): N 115.608 115.608 118.407 -2.799 RESID 41 (I): HA 3.345 3.345 3.791 -0.446 RESID 41 (I): C 178.078 178.078 176.205 1.873 RESID 41 (I): CA 62.606 62.606 63.308 -0.702 RESID 41 (I): CB 36.606 36.606 36.745 -0.139 RESID 41 (I): H 6.799 6.799 7.556 -0.757 RESID 42 (S): N 121.395 121.395 118.470 2.925 RESID 42 (S): HA 3.991 3.991 4.144 -0.153 RESID 42 (S): C 173.816 173.816 173.641 0.175 RESID 42 (S): CA 62.348 62.348 60.303 2.045 RESID 42 (S): CB 62.947 62.947 63.129 -0.182 RESID 42 (S): H 9.328 9.328 8.946 0.382 RESID 43 (M): N 123.672 123.672 122.693 0.979 RESID 43 (M): HA 4.449 4.449 4.644 -0.195 RESID 43 (M): C 175.128 175.128 176.298 -1.170 RESID 43 (M): CA 57.119 57.119 55.106 2.013 RESID 43 (M): CB 32.831 32.831 33.369 -0.538 RESID 43 (M): H 8.806 8.806 8.081 0.725 RESID 44 (Q): N 118.463 118.463 123.497 -5.034 RESID 44 (Q): HA 5.256 5.256 4.614 0.642 RESID 44 (Q): C 177.035 177.035 175.635 1.400 RESID 44 (Q): CA 54.304 54.304 55.584 -1.280 RESID 44 (Q): CB 32.083 32.083 29.745 2.338 RESID 44 (Q): H 8.947 8.947 8.754 0.193 RESID 45 (V): N 111.238 111.238 114.316 -3.078 RESID 45 (V): HA 5.297 5.297 4.654 0.643 RESID 45 (V): C 177.962 177.962 175.340 2.622 RESID 45 (V): CA 59.950 59.950 59.031 0.920 RESID 45 (V): CB 33.437 33.437 34.058 -0.621 RESID 45 (V): H 7.564 7.564 8.116 -0.552 RESID 46 (N): N 118.782 118.782 121.598 -2.816 RESID 46 (N): HA 4.716 4.716 4.699 0.017 RESID 46 (N): C 174.812 174.812 174.383 0.429 RESID 46 (N): CA 51.680 51.680 52.616 -0.936 RESID 46 (N): CB 39.469 39.469 38.435 1.034 RESID 46 (N): H 8.556 8.556 8.444 0.112 RESID 47 (Q): N 112.810 112.810 116.675 -3.865 RESID 47 (Q): HA 4.549 4.549 4.261 0.288 RESID 47 (Q): C 172.365 172.365 173.824 -1.459 RESID 47 (Q): CA 53.013 53.013 54.769 -1.756 RESID 47 (Q): CB 32.841 32.841 32.133 0.708 RESID 47 (Q): H 7.663 7.663 7.689 -0.026 RESID 48 (V): N 118.841 118.841 124.432 -5.591 RESID 48 (V): HA 4.184 4.184 3.976 0.208 RESID 48 (V): C 176.865 176.865 175.559 1.306 RESID 48 (V): CA 62.932 62.932 63.969 -1.037 RESID 48 (V): CB 31.788 31.788 31.593 0.195 RESID 48 (V): H 8.407 8.407 8.473 -0.066 RESID 49 (V): N 130.600 130.600 128.887 1.713 RESID 49 (V): HA 4.547 4.547 4.567 -0.020 RESID 49 (V): CA 59.419 59.419 59.090 0.329 RESID 49 (V): CB 33.236 33.236 33.080 0.156 RESID 49 (V): H 9.165 9.165 9.129 0.036 RESID 50 (P): HA 4.227 4.227 4.488 -0.261 RESID 50 (P): C 176.512 176.512 176.173 0.339 RESID 50 (P): CA 62.220 62.220 61.579 0.641 RESID 50 (P): CB 32.282 32.282 32.518 -0.236 RESID 51 (M): N 123.146 123.146 118.858 4.288 RESID 51 (M): HA 3.322 3.322 4.102 -0.780 RESID 51 (M): C 176.953 176.953 177.897 -0.944 RESID 51 (M): CA 58.534 58.534 57.651 0.883 RESID 51 (M): CB 32.593 32.593 33.127 -0.534 RESID 51 (M): H 8.598 8.598 8.283 0.315 RESID 52 (G): N 114.707 114.707 113.531 1.176 RESID 52 (G): C 173.693 173.693 174.294 -0.601 RESID 52 (G): CA 45.046 45.046 45.683 -0.637 RESID 52 (G): H 8.852 8.852 9.010 -0.158 RESID 53 (T): N 119.372 119.372 120.171 -0.799 RESID 53 (T): HA 4.143 4.143 4.327 -0.184 RESID 53 (T): C 173.482 173.482 174.552 -1.070 RESID 53 (T): CA 63.363 63.363 61.983 1.380 RESID 53 (T): CB 69.448 69.448 69.123 0.325 RESID 53 (T): H 7.706 7.706 7.667 0.039 RESID 54 (T): N 125.168 125.168 123.561 1.607 RESID 54 (T): HA 4.137 4.137 4.010 0.127 RESID 54 (T): C 173.018 173.018 173.937 -0.919 RESID 54 (T): CA 63.314 63.314 64.282 -0.968 RESID 54 (T): CB 68.846 68.846 69.366 -0.520 RESID 54 (T): H 8.914 8.914 8.664 0.250 RESID 55 (L): N 131.166 131.166 126.864 4.302 RESID 55 (L): HA 4.298 4.298 4.481 -0.183 RESID 55 (L): C 174.234 174.234 175.592 -1.358 RESID 55 (L): CA 55.132 55.132 53.633 1.498 RESID 55 (L): CB 42.317 42.317 42.375 -0.058 RESID 55 (L): H 9.006 9.006 8.886 0.120 RESID 56 (M): N 126.627 126.627 123.872 2.755 RESID 56 (M): HA 5.043 5.043 4.865 0.178 RESID 56 (M): CA 51.058 51.058 52.476 -1.418 RESID 56 (M): CB 31.593 31.593 33.169 -1.575 RESID 56 (M): H 8.028 8.028 8.659 -0.631 RESID 57 (P): HA 3.695 3.695 3.510 0.185 RESID 57 (P): C 176.780 176.780 176.501 0.279 RESID 57 (P): CA 66.142 66.142 64.340 1.802 RESID 57 (P): CB 32.795 32.795 31.558 1.237 RESID 58 (D): N 110.360 110.360 116.735 -6.375 RESID 58 (D): HA 4.436 4.436 4.685 -0.249 RESID 58 (D): C 176.945 176.945 175.723 1.222 RESID 58 (D): CA 54.660 54.660 54.703 -0.042 RESID 58 (D): CB 39.716 39.716 40.399 -0.683 RESID 58 (D): H 8.036 8.036 8.579 -0.543 RESID 59 (M): N 116.951 116.951 117.208 -0.257 RESID 59 (M): HA 4.642 4.642 4.866 -0.224 RESID 59 (M): C 174.817 174.817 174.769 0.048 RESID 59 (M): CA 56.757 56.757 55.363 1.394 RESID 59 (M): CB 33.587 33.587 34.837 -1.250 RESID 59 (M): H 8.066 8.066 7.347 0.719 RESID 60 (V): N 117.470 117.470 120.814 -3.344 RESID 60 (V): HA 4.351 4.351 4.440 -0.089 RESID 60 (V): C 176.067 176.067 175.400 0.667 RESID 60 (V): CA 61.229 61.229 60.616 0.613 RESID 60 (V): CB 33.146 33.146 34.437 -1.291 RESID 60 (V): H 7.109 7.109 7.243 -0.134 RESID 61 (K): N 128.839 128.839 128.094 0.745 RESID 61 (K): HA 4.122 4.122 4.429 -0.307 RESID 61 (K): C 177.652 177.652 177.051 0.601 RESID 61 (K): CA 58.146 58.146 56.316 1.830 RESID 61 (K): CB 32.336 32.336 32.672 -0.336 RESID 61 (K): H 9.069 9.069 8.131 0.938 RESID 62 (G): N 113.363 113.363 109.317 4.046 RESID 62 (G): C 174.621 174.621 174.484 0.137 RESID 62 (G): CA 45.506 45.506 46.251 -0.745 RESID 62 (G): H 9.094 9.094 8.673 0.421 RESID 63 (Y): N 120.959 120.959 119.549 1.410 RESID 63 (Y): HA 3.971 3.971 4.477 -0.506 RESID 63 (Y): C 174.228 174.228 174.741 -0.513 RESID 63 (Y): CA 60.374 60.374 58.271 2.103 RESID 63 (Y): CB 39.040 39.040 39.907 -0.867 RESID 63 (Y): H 7.564 7.564 7.382 0.182 RESID 64 (A): N 129.533 129.533 122.840 6.693 RESID 64 (A): HA 4.425 4.425 4.524 -0.099 RESID 64 (A): CA 49.480 49.480 50.862 -1.382 RESID 64 (A): CB 19.620 19.620 19.060 0.560 RESID 64 (A): H 7.546 7.546 6.695 0.851 RESID 65 (P): HA 4.250 4.250 4.491 -0.241 RESID 65 (P): C 175.380 175.380 176.635 -1.255 RESID 65 (P): CA 62.712 62.712 62.380 0.332 RESID 65 (P): CB 32.210 32.210 32.455 -0.245 N HA C CA CB H RESID 2 (Q): -2.420 0.183 0.881 -0.266 0.539 0.059 RESID 3 (E): -1.618 -0.237 2.209 1.399 0.776 0.450 RESID 4 (S): -2.558 0.331 -2.350 -0.793 1.328 0.726 RESID 5 (V): -1.738 -0.280 -1.366 -1.097 -0.205 -0.288 RESID 6 (V): -0.444 0.246 0.240 -1.072 0.938 0.110 RESID 7 (A): -2.516 0.096 0.791 0.686 0.349 0.195 RESID 8 (A): 1.924 0.030 -2.180 -1.847 0.054 0.886 RESID 9 (Q): -2.027 0.051 -1.940 -0.622 1.424 0.077 RESID 10 (L): -2.167 0.162 1.570 0.636 -0.717 0.062 RESID 11 (I): 3.674 0.031 ----- 1.360 -0.132 0.374 RESID 12 (P): ----- -0.044 0.330 0.149 0.376 ----- RESID 13 (I): 2.658 -0.340 -3.050 1.683 -0.251 -0.185 RESID 14 (N): -7.161 0.171 0.275 0.722 -0.301 -1.912 RESID 15 (T): 1.376 -0.493 -0.816 2.549 -0.530 -0.153 RESID 16 (A): -3.239 0.035 -0.456 -1.640 0.155 -0.269 RESID 17 (L): -1.882 0.210 1.719 0.502 -0.037 0.708 RESID 18 (T): 0.130 0.199 0.190 -1.270 -0.133 -0.024 RESID 19 (L): -1.224 -0.453 2.089 1.731 0.788 0.264 RESID 20 (V): -0.979 -0.117 1.061 -0.460 -0.393 -0.267 RESID 21 (M): -0.734 -0.649 0.236 2.320 -2.050 -0.513 RESID 22 (M): -0.722 0.005 -0.719 0.704 0.216 0.357 RESID 23 (T): 4.902 0.143 -0.090 -1.780 -0.514 0.774 RESID 24 (T): -1.764 0.591 0.371 -1.209 0.133 -0.100 RESID 25 (R): -4.245 0.140 1.238 -0.525 2.089 0.285 RESID 26 (V): -1.158 -0.059 -1.426 1.775 0.550 0.627 RESID 27 (V): -0.255 0.097 0.570 -0.169 0.980 0.300 RESID 28 (S): 0.097 -0.402 ----- -0.602 0.495 0.137 RESID 29 (P): ----- 0.053 0.456 0.142 1.647 ----- RESID 30 (T): 1.406 -0.457 0.334 0.745 0.023 0.243 RESID 31 (G): 0.071 ----- 1.333 1.339 ----- 0.036 RESID 32 (I): 5.897 -0.042 ----- -0.862 2.064 0.600 RESID 33 (P): ----- 0.207 0.644 0.626 0.664 ----- RESID 34 (A): -3.229 -0.320 0.079 -0.015 1.416 -0.864 RESID 35 (E): -0.825 -0.114 0.115 0.835 -0.448 0.636 RESID 36 (D): -0.722 0.068 0.117 0.811 0.443 -0.163 RESID 37 (I): -1.315 -0.320 ----- 1.355 -0.534 -0.327 RESID 38 (P): ----- -0.216 1.944 1.213 -0.084 ----- RESID 39 (R): -1.751 -0.086 -1.877 -0.835 -0.680 -0.610 RESID 40 (L): -0.053 -0.309 0.715 0.451 0.866 -0.542 RESID 41 (I): -2.799 -0.446 1.873 -0.702 -0.139 -0.757 RESID 42 (S): 2.925 -0.153 0.175 2.045 -0.182 0.382 RESID 43 (M): 0.979 -0.195 -1.170 2.013 -0.538 0.725 RESID 44 (Q): -5.034 0.642 1.400 -1.280 2.338 0.193 RESID 45 (V): -3.078 0.643 2.622 0.920 -0.621 -0.552 RESID 46 (N): -2.816 0.017 0.429 -0.936 1.034 0.112 RESID 47 (Q): -3.865 0.288 -1.459 -1.756 0.708 -0.026 RESID 48 (V): -5.591 0.208 1.306 -1.037 0.195 -0.066 RESID 49 (V): 1.713 -0.020 ----- 0.329 0.156 0.036 RESID 50 (P): ----- -0.261 0.339 0.641 -0.236 ----- RESID 51 (M): 4.288 -0.780 -0.944 0.883 -0.534 0.315 RESID 52 (G): 1.176 ----- -0.601 -0.637 ----- -0.158 RESID 53 (T): -0.799 -0.184 -1.070 1.380 0.325 0.039 RESID 54 (T): 1.607 0.127 -0.919 -0.968 -0.520 0.250 RESID 55 (L): 4.302 -0.183 -1.358 1.498 -0.058 0.120 RESID 56 (M): 2.755 0.178 ----- -1.418 -1.575 -0.631 RESID 57 (P): ----- 0.185 0.279 1.802 1.237 ----- RESID 58 (D): -6.375 -0.249 1.222 -0.042 -0.683 -0.543 RESID 59 (M): -0.257 -0.224 0.048 1.394 -1.250 0.719 RESID 60 (V): -3.344 -0.089 0.667 0.613 -1.291 -0.134 RESID 61 (K): 0.745 -0.307 0.601 1.830 -0.336 0.938 RESID 62 (G): 4.046 ----- 0.137 -0.745 ----- 0.421 RESID 63 (Y): 1.410 -0.506 -0.513 2.103 -0.867 0.182 RESID 64 (A): 6.693 -0.099 ----- -1.382 0.560 0.851 RESID 65 (P): ----- -0.241 -1.255 0.332 -0.245 ----- DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 57 Average Difference: 0.455 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 68 Average Difference: 0.048 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 58 Average Difference: -0.082 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 65 Average Difference: -0.242 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 62 Average Difference: -0.128 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 57 Average Difference: -0.072 +/- 0.513 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.870 -0.167 RESID 1 (N): C 174.258 174.258 174.145 0.113 RESID 1 (N): CA 53.192 53.192 53.275 -0.083 RESID 1 (N): CB 38.954 38.954 39.424 -0.470 RESID 2 (Q): N 120.041 120.041 123.537 -3.496 RESID 2 (Q): HA 4.323 4.323 4.149 0.174 RESID 2 (Q): C 176.004 176.004 175.433 0.571 RESID 2 (Q): CA 55.835 55.835 56.141 -0.306 RESID 2 (Q): CB 29.640 29.640 29.142 0.498 RESID 2 (Q): H 8.597 8.597 8.533 0.064 RESID 3 (E): N 124.166 124.166 126.942 -2.776 RESID 3 (E): HA 4.294 4.294 4.493 -0.199 RESID 3 (E): C 177.305 177.305 175.315 1.990 RESID 3 (E): CA 56.597 56.597 55.462 1.135 RESID 3 (E): CB 32.196 32.196 31.254 0.942 RESID 3 (E): H 9.025 9.025 8.667 0.358 RESID 4 (S): N 118.222 118.222 120.047 -1.825 RESID 4 (S): HA 5.412 5.412 5.044 0.368 RESID 4 (S): C 171.713 171.713 174.145 -2.432 RESID 4 (S): CA 57.271 57.271 57.858 -0.587 RESID 4 (S): CB 66.319 66.319 65.099 1.220 RESID 4 (S): H 8.925 8.925 8.192 0.733 RESID 5 (V): N 122.304 122.304 123.958 -1.654 RESID 5 (V): HA 4.156 4.156 4.377 -0.221 RESID 5 (V): C 174.325 174.325 175.591 -1.266 RESID 5 (V): CA 63.408 63.408 64.035 -0.627 RESID 5 (V): CB 31.916 31.916 32.120 -0.204 RESID 5 (V): H 8.506 8.506 8.775 -0.269 RESID 6 (V): N 126.068 126.068 126.183 -0.115 RESID 6 (V): HA 4.512 4.512 4.290 0.223 RESID 6 (V): C 174.958 174.958 174.798 0.160 RESID 6 (V): CA 59.365 59.365 60.425 -1.060 RESID 6 (V): CB 36.189 36.189 35.187 1.002 RESID 6 (V): H 8.637 8.637 8.380 0.257 RESID 7 (A): N 126.887 126.887 129.388 -2.501 RESID 7 (A): HA 4.441 4.441 4.322 0.119 RESID 7 (A): C 178.642 178.642 177.909 0.733 RESID 7 (A): CA 53.079 53.079 52.483 0.596 RESID 7 (A): CB 19.055 19.055 18.678 0.377 RESID 7 (A): H 8.318 8.318 8.169 0.149 RESID 8 (A): N 129.962 129.962 127.729 2.233 RESID 8 (A): HA 4.162 4.162 4.117 0.045 RESID 8 (A): C 174.975 174.975 177.066 -2.091 RESID 8 (A): CA 52.229 52.229 53.937 -1.708 RESID 8 (A): CB 19.350 19.350 19.254 0.096 RESID 8 (A): H 9.248 9.248 8.218 1.030 RESID 9 (Q): N 111.285 111.285 112.583 -1.298 RESID 9 (Q): HA 4.510 4.510 4.404 0.106 RESID 9 (Q): C 172.373 172.373 174.306 -1.933 RESID 9 (Q): CA 52.613 52.613 53.676 -1.063 RESID 9 (Q): CB 32.673 32.673 30.701 1.972 RESID 9 (Q): H 7.709 7.709 7.461 0.248 RESID 10 (L): N 120.553 120.553 122.216 -1.663 RESID 10 (L): HA 4.541 4.541 4.252 0.289 RESID 10 (L): C 177.120 177.120 175.536 1.584 RESID 10 (L): CA 56.329 56.329 56.225 0.104 RESID 10 (L): CB 41.176 41.176 42.188 -1.012 RESID 10 (L): H 8.501 8.501 8.509 -0.008 RESID 11 (I): N 132.775 132.775 128.229 4.546 RESID 11 (I): HA 4.604 4.604 4.611 -0.007 RESID 11 (I): CA 59.247 59.247 57.718 1.529 RESID 11 (I): CB 39.630 39.630 40.850 -1.220 RESID 11 (I): H 9.329 9.329 8.916 0.413 RESID 12 (P): HA 4.392 4.392 4.454 -0.062 RESID 12 (P): C 176.644 176.644 176.256 0.388 RESID 12 (P): CA 61.904 61.904 61.702 0.202 RESID 12 (P): CB 32.576 32.576 32.222 0.354 RESID 13 (I): N 121.774 121.774 119.809 1.965 RESID 13 (I): HA 3.380 3.380 3.697 -0.317 RESID 13 (I): C 173.621 173.621 176.233 -2.612 RESID 13 (I): CA 63.705 63.705 62.427 1.278 RESID 13 (I): CB 38.836 38.836 38.697 0.139 RESID 13 (I): H 7.938 7.938 8.169 -0.231 RESID 14 (N): N 117.013 117.013 121.126 -4.113 RESID 14 (N): HA 4.565 4.565 4.401 0.164 RESID 14 (N): C 173.943 173.943 173.820 0.123 RESID 14 (N): CA 55.344 55.344 54.909 0.435 RESID 14 (N): CB 37.014 37.014 36.233 0.781 RESID 14 (N): H 7.240 7.240 9.008 -1.768 RESID 15 (T): N 116.580 116.580 115.918 0.662 RESID 15 (T): HA 3.966 3.966 4.415 -0.449 RESID 15 (T): C 172.956 172.956 173.673 -0.717 RESID 15 (T): CA 64.332 64.332 61.570 2.762 RESID 15 (T): CB 69.532 69.532 69.986 -0.454 RESID 15 (T): H 7.313 7.313 7.440 -0.127 RESID 16 (A): N 128.035 128.035 131.891 -3.856 RESID 16 (A): HA 4.246 4.246 4.156 0.090 RESID 16 (A): C 176.643 176.643 176.738 -0.095 RESID 16 (A): CA 50.750 50.750 52.399 -1.649 RESID 16 (A): CB 18.653 18.653 18.558 0.095 RESID 16 (A): H 8.545 8.545 8.685 -0.140 RESID 17 (L): N 125.094 125.094 125.448 -0.354 RESID 17 (L): HA 4.505 4.505 4.250 0.255 RESID 17 (L): C 178.848 178.848 176.750 2.098 RESID 17 (L): CA 56.127 56.127 55.845 0.282 RESID 17 (L): CB 42.573 42.573 42.664 -0.091 RESID 17 (L): H 9.114 9.114 8.194 0.920 RESID 18 (T): N 113.568 113.568 113.184 0.384 RESID 18 (T): HA 4.623 4.623 4.436 0.187 RESID 18 (T): C 175.028 175.028 174.568 0.460 RESID 18 (T): CA 58.935 58.935 60.612 -1.677 RESID 18 (T): CB 71.185 71.185 71.145 0.040 RESID 18 (T): H 7.980 7.980 7.968 0.012 RESID 19 (L): N 121.118 121.118 121.813 -0.695 RESID 19 (L): HA 3.817 3.817 4.302 -0.485 RESID 19 (L): C 179.309 179.309 176.455 2.854 RESID 19 (L): CA 58.710 58.710 56.299 2.411 RESID 19 (L): CB 42.213 42.213 41.997 0.216 RESID 19 (L): H 8.882 8.882 8.543 0.339 RESID 20 (V): N 110.454 110.454 109.603 0.851 RESID 20 (V): HA 4.021 4.021 4.129 -0.108 RESID 20 (V): C 176.778 176.778 175.922 0.856 RESID 20 (V): CA 63.377 63.377 62.697 0.680 RESID 20 (V): CB 31.558 31.558 31.893 -0.335 RESID 20 (V): H 7.528 7.528 7.599 -0.071 RESID 21 (M): N 116.848 116.848 118.183 -1.335 RESID 21 (M): HA 3.940 3.940 4.605 -0.665 RESID 21 (M): C 175.514 175.514 175.117 0.397 RESID 21 (M): CA 57.965 57.965 55.648 2.317 RESID 21 (M): CB 32.889 32.889 35.015 -2.126 RESID 21 (M): H 7.518 7.518 8.095 -0.577 RESID 22 (M): N 116.986 116.986 117.655 -0.669 RESID 22 (M): HA 4.893 4.893 4.894 -0.001 RESID 22 (M): C 173.981 173.981 174.697 -0.716 RESID 22 (M): CA 55.373 55.373 54.673 0.700 RESID 22 (M): CB 37.383 37.383 37.229 0.154 RESID 22 (M): H 7.709 7.709 7.410 0.299 RESID 23 (T): N 118.163 118.163 113.321 4.842 RESID 23 (T): HA 4.788 4.788 4.608 0.180 RESID 23 (T): C 172.307 172.307 172.519 -0.212 RESID 23 (T): CA 58.678 58.678 60.508 -1.830 RESID 23 (T): CB 69.836 69.836 70.165 -0.329 RESID 23 (T): H 9.041 9.041 8.272 0.769 RESID 24 (T): N 111.374 111.374 112.866 -1.492 RESID 24 (T): HA 5.691 5.691 5.046 0.645 RESID 24 (T): C 174.035 174.035 173.575 0.460 RESID 24 (T): CA 58.843 58.843 60.230 -1.387 RESID 24 (T): CB 71.456 71.456 71.231 0.225 RESID 24 (T): H 8.139 8.139 8.273 -0.134 RESID 25 (R): N 119.402 119.402 123.167 -3.765 RESID 25 (R): HA 4.575 4.575 4.468 0.107 RESID 25 (R): C 174.979 174.979 173.856 1.123 RESID 25 (R): CA 55.085 55.085 55.767 -0.682 RESID 25 (R): CB 35.806 35.806 33.576 2.230 RESID 25 (R): H 8.626 8.626 8.297 0.329 RESID 26 (V): N 124.668 124.668 125.694 -1.026 RESID 26 (V): HA 4.132 4.132 4.020 0.112 RESID 26 (V): C 174.893 174.893 176.171 -1.278 RESID 26 (V): CA 64.085 64.085 63.362 0.723 RESID 26 (V): CB 30.450 30.450 30.562 -0.112 RESID 26 (V): H 9.050 9.050 8.515 0.535 RESID 27 (V): N 123.136 123.136 121.846 1.290 RESID 27 (V): HA 4.649 4.649 4.552 0.097 RESID 27 (V): C 174.747 174.747 174.163 0.584 RESID 27 (V): CA 59.232 59.232 59.624 -0.392 RESID 27 (V): CB 36.205 36.205 34.330 1.875 RESID 27 (V): H 8.266 8.266 7.910 0.356 RESID 28 (S): N 116.564 116.564 115.979 0.585 RESID 28 (S): HA 4.535 4.535 4.981 -0.446 RESID 28 (S): CA 54.880 54.880 55.403 -0.523 RESID 28 (S): CB 64.922 64.922 64.701 0.220 RESID 28 (S): H 8.302 8.302 8.396 -0.094 RESID 29 (P): HA 4.774 4.774 4.689 0.085 RESID 29 (P): C 176.324 176.324 176.167 0.157 RESID 29 (P): CA 62.543 62.543 62.570 -0.027 RESID 29 (P): CB 34.561 34.561 32.368 2.193 RESID 30 (T): N 113.418 113.418 111.829 1.589 RESID 30 (T): HA 3.830 3.830 4.317 -0.487 RESID 30 (T): C 174.556 174.556 174.163 0.393 RESID 30 (T): CA 62.846 62.846 61.905 0.941 RESID 30 (T): CB 69.384 69.384 69.730 -0.346 RESID 30 (T): H 8.492 8.492 8.185 0.307 RESID 31 (G): N 109.224 109.224 109.501 -0.277 RESID 31 (G): C 174.722 174.722 173.433 1.289 RESID 31 (G): CA 44.844 44.844 43.498 1.345 RESID 31 (G): H 8.054 8.054 8.051 0.003 RESID 32 (I): N 128.549 128.549 122.656 5.893 RESID 32 (I): HA 3.959 3.959 4.033 -0.074 RESID 32 (I): CA 61.251 61.251 62.023 -0.772 RESID 32 (I): CB 39.665 39.665 37.505 2.160 RESID 32 (I): H 8.820 8.820 8.245 0.575 RESID 33 (P): HA 4.777 4.777 4.586 0.191 RESID 33 (P): C 177.878 177.878 177.273 0.605 RESID 33 (P): CA 63.110 63.110 62.433 0.677 RESID 33 (P): CB 32.793 32.793 32.197 0.596 RESID 34 (A): N 123.151 123.151 125.183 -2.032 RESID 34 (A): HA 3.722 3.722 4.062 -0.340 RESID 34 (A): C 179.547 179.547 179.485 0.062 RESID 34 (A): CA 54.835 54.835 54.696 0.139 RESID 34 (A): CB 19.974 19.974 18.533 1.441 RESID 34 (A): H 7.973 7.973 8.480 -0.507 RESID 35 (E): N 116.421 116.421 117.297 -0.876 RESID 35 (E): HA 4.022 4.022 4.151 -0.129 RESID 35 (E): C 176.479 176.479 176.425 0.054 RESID 35 (E): CA 58.966 58.966 58.138 0.828 RESID 35 (E): CB 28.642 28.642 29.128 -0.486 RESID 35 (E): H 9.247 9.247 8.503 0.744 RESID 36 (D): N 118.097 118.097 118.998 -0.901 RESID 36 (D): HA 4.955 4.955 4.842 0.113 RESID 36 (D): C 176.823 176.823 176.743 0.080 RESID 36 (D): CA 54.568 54.568 54.243 0.325 RESID 36 (D): CB 40.971 40.971 40.630 0.341 RESID 36 (D): H 8.146 8.146 8.324 -0.178 RESID 37 (I): N 121.429 121.429 122.353 -0.924 RESID 37 (I): HA 3.636 3.636 3.909 -0.273 RESID 37 (I): CA 68.859 68.859 67.453 1.406 RESID 37 (I): CB 35.859 35.859 36.287 -0.428 RESID 37 (I): H 7.520 7.520 7.537 -0.017 RESID 38 (P): HA 4.183 4.183 4.401 -0.218 RESID 38 (P): C 179.052 179.052 177.228 1.824 RESID 38 (P): CA 65.906 65.906 64.888 1.018 RESID 38 (P): CB 31.030 31.030 31.155 -0.125 RESID 39 (R): N 115.064 115.064 116.613 -1.549 RESID 39 (R): HA 4.237 4.237 4.248 -0.011 RESID 39 (R): C 176.002 176.002 177.899 -1.897 RESID 39 (R): CA 57.362 57.362 58.469 -1.107 RESID 39 (R): CB 30.510 30.510 30.655 -0.145 RESID 39 (R): H 7.367 7.367 7.908 -0.541 RESID 40 (L): N 118.158 118.158 117.959 0.199 RESID 40 (L): HA 4.080 4.080 4.396 -0.316 RESID 40 (L): C 177.804 177.804 177.097 0.707 RESID 40 (L): CA 55.770 55.770 55.424 0.346 RESID 40 (L): CB 42.782 42.782 42.181 0.601 RESID 40 (L): H 7.782 7.782 8.172 -0.390 RESID 41 (I): N 115.608 115.608 119.189 -3.581 RESID 41 (I): HA 3.345 3.345 3.780 -0.435 RESID 41 (I): C 178.078 178.078 176.442 1.636 RESID 41 (I): CA 62.606 62.606 63.399 -0.793 RESID 41 (I): CB 36.606 36.606 36.444 0.162 RESID 41 (I): H 6.799 6.799 7.502 -0.703 RESID 42 (S): N 121.395 121.395 119.239 2.156 RESID 42 (S): HA 3.991 3.991 4.128 -0.137 RESID 42 (S): C 173.816 173.816 173.624 0.192 RESID 42 (S): CA 62.348 62.348 60.476 1.872 RESID 42 (S): CB 62.947 62.947 62.867 0.080 RESID 42 (S): H 9.328 9.328 9.075 0.253 RESID 43 (M): N 123.672 123.672 123.613 0.059 RESID 43 (M): HA 4.449 4.449 4.519 -0.070 RESID 43 (M): C 175.128 175.128 176.300 -1.172 RESID 43 (M): CA 57.119 57.119 55.794 1.325 RESID 43 (M): CB 32.831 32.831 32.855 -0.024 RESID 43 (M): H 8.806 8.806 8.110 0.696 RESID 44 (Q): N 118.463 118.463 122.655 -4.192 RESID 44 (Q): HA 5.256 5.256 4.736 0.520 RESID 44 (Q): C 177.035 177.035 175.924 1.111 RESID 44 (Q): CA 54.304 54.304 55.368 -1.064 RESID 44 (Q): CB 32.083 32.083 30.041 2.042 RESID 44 (Q): H 8.947 8.947 8.682 0.265 RESID 45 (V): N 111.238 111.238 112.749 -1.511 RESID 45 (V): HA 5.297 5.297 4.690 0.607 RESID 45 (V): C 177.962 177.962 175.469 2.493 RESID 45 (V): CA 59.950 59.950 59.260 0.690 RESID 45 (V): CB 33.437 33.437 34.419 -0.982 RESID 45 (V): H 7.564 7.564 7.974 -0.410 RESID 46 (N): N 118.782 118.782 121.143 -2.361 RESID 46 (N): HA 4.716 4.716 4.713 0.003 RESID 46 (N): C 174.812 174.812 174.922 -0.110 RESID 46 (N): CA 51.680 51.680 52.223 -0.543 RESID 46 (N): CB 39.469 39.469 38.791 0.678 RESID 46 (N): H 8.556 8.556 8.328 0.228 RESID 47 (Q): N 112.810 112.810 116.674 -3.864 RESID 47 (Q): HA 4.549 4.549 4.265 0.284 RESID 47 (Q): C 172.365 172.365 173.844 -1.479 RESID 47 (Q): CA 53.013 53.013 54.753 -1.740 RESID 47 (Q): CB 32.841 32.841 32.167 0.674 RESID 47 (Q): H 7.663 7.663 7.686 -0.023 RESID 48 (V): N 118.841 118.841 124.471 -5.630 RESID 48 (V): HA 4.184 4.184 3.979 0.205 RESID 48 (V): C 176.865 176.865 175.581 1.284 RESID 48 (V): CA 62.932 62.932 63.925 -0.993 RESID 48 (V): CB 31.788 31.788 31.507 0.281 RESID 48 (V): H 8.407 8.407 8.476 -0.069 RESID 49 (V): N 130.600 130.600 129.009 1.591 RESID 49 (V): HA 4.547 4.547 4.556 -0.009 RESID 49 (V): CA 59.419 59.419 59.099 0.320 RESID 49 (V): CB 33.236 33.236 33.068 0.168 RESID 49 (V): H 9.165 9.165 9.047 0.118 RESID 50 (P): HA 4.227 4.227 4.478 -0.251 RESID 50 (P): C 176.512 176.512 176.157 0.355 RESID 50 (P): CA 62.220 62.220 61.618 0.602 RESID 50 (P): CB 32.282 32.282 32.511 -0.229 RESID 51 (M): N 123.146 123.146 119.004 4.142 RESID 51 (M): HA 3.322 3.322 4.056 -0.734 RESID 51 (M): C 176.953 176.953 177.826 -0.873 RESID 51 (M): CA 58.534 58.534 57.674 0.860 RESID 51 (M): CB 32.593 32.593 33.041 -0.448 RESID 51 (M): H 8.598 8.598 8.297 0.300 RESID 52 (G): N 114.707 114.707 113.933 0.774 RESID 52 (G): C 173.693 173.693 174.523 -0.830 RESID 52 (G): CA 45.046 45.046 45.759 -0.713 RESID 52 (G): H 8.852 8.852 9.107 -0.255 RESID 53 (T): N 119.372 119.372 120.367 -0.995 RESID 53 (T): HA 4.143 4.143 4.331 -0.188 RESID 53 (T): C 173.482 173.482 174.641 -1.159 RESID 53 (T): CA 63.363 63.363 63.099 0.264 RESID 53 (T): CB 69.448 69.448 68.892 0.556 RESID 53 (T): H 7.706 7.706 7.722 -0.016 RESID 54 (T): N 125.168 125.168 123.457 1.711 RESID 54 (T): HA 4.137 4.137 4.020 0.117 RESID 54 (T): C 173.018 173.018 173.937 -0.919 RESID 54 (T): CA 63.314 63.314 64.320 -1.006 RESID 54 (T): CB 68.846 68.846 69.384 -0.538 RESID 54 (T): H 8.914 8.914 8.662 0.252 RESID 55 (L): N 131.166 131.166 127.345 3.821 RESID 55 (L): HA 4.298 4.298 4.490 -0.192 RESID 55 (L): C 174.234 174.234 175.449 -1.215 RESID 55 (L): CA 55.132 55.132 53.492 1.641 RESID 55 (L): CB 42.317 42.317 42.199 0.118 RESID 55 (L): H 9.006 9.006 8.904 0.102 RESID 56 (M): N 126.627 126.627 124.475 2.152 RESID 56 (M): HA 5.043 5.043 4.869 0.174 RESID 56 (M): CA 51.058 51.058 52.383 -1.325 RESID 56 (M): CB 31.593 31.593 32.875 -1.282 RESID 56 (M): H 8.028 8.028 8.728 -0.700 RESID 57 (P): HA 3.695 3.695 3.513 0.182 RESID 57 (P): C 176.780 176.780 176.740 0.040 RESID 57 (P): CA 66.142 66.142 64.114 2.029 RESID 57 (P): CB 32.795 32.795 31.554 1.241 RESID 58 (D): N 110.360 110.360 116.969 -6.609 RESID 58 (D): HA 4.436 4.436 4.679 -0.243 RESID 58 (D): C 176.945 176.945 175.703 1.242 RESID 58 (D): CA 54.660 54.660 54.663 -0.003 RESID 58 (D): CB 39.716 39.716 40.208 -0.492 RESID 58 (D): H 8.036 8.036 8.604 -0.568 RESID 59 (M): N 116.951 116.951 117.153 -0.202 RESID 59 (M): HA 4.642 4.642 4.811 -0.169 RESID 59 (M): C 174.817 174.817 174.847 -0.030 RESID 59 (M): CA 56.757 56.757 55.389 1.368 RESID 59 (M): CB 33.587 33.587 34.474 -0.887 RESID 59 (M): H 8.066 8.066 7.301 0.765 RESID 60 (V): N 117.470 117.470 120.249 -2.779 RESID 60 (V): HA 4.351 4.351 4.420 -0.069 RESID 60 (V): C 176.067 176.067 175.108 0.959 RESID 60 (V): CA 61.229 61.229 60.856 0.373 RESID 60 (V): CB 33.146 33.146 35.101 -1.955 RESID 60 (V): H 7.109 7.109 7.232 -0.123 RESID 61 (K): N 128.839 128.839 128.059 0.780 RESID 61 (K): HA 4.122 4.122 4.477 -0.355 RESID 61 (K): C 177.652 177.652 176.934 0.718 RESID 61 (K): CA 58.146 58.146 56.162 1.984 RESID 61 (K): CB 32.336 32.336 32.730 -0.394 RESID 61 (K): H 9.069 9.069 8.293 0.776 RESID 62 (G): N 113.363 113.363 110.796 2.567 RESID 62 (G): C 174.621 174.621 174.466 0.155 RESID 62 (G): CA 45.506 45.506 45.683 -0.177 RESID 62 (G): H 9.094 9.094 8.756 0.338 RESID 63 (Y): N 120.959 120.959 119.883 1.076 RESID 63 (Y): HA 3.971 3.971 4.544 -0.573 RESID 63 (Y): C 174.228 174.228 174.724 -0.496 RESID 63 (Y): CA 60.374 60.374 57.965 2.409 RESID 63 (Y): CB 39.040 39.040 40.044 -1.004 RESID 63 (Y): H 7.564 7.564 7.431 0.133 RESID 64 (A): N 129.533 129.533 122.433 7.100 RESID 64 (A): HA 4.425 4.425 4.461 -0.036 RESID 64 (A): CA 49.480 49.480 50.916 -1.436 RESID 64 (A): CB 19.620 19.620 18.781 0.839 RESID 64 (A): H 7.546 7.546 6.722 0.824 RESID 65 (P): HA 4.250 4.250 4.497 -0.247 RESID 65 (P): C 175.380 175.380 176.644 -1.264 RESID 65 (P): CA 62.712 62.712 62.418 0.294 RESID 65 (P): CB 32.210 32.210 32.378 -0.168 N HA C CA CB H RESID 2 (Q): -3.496 0.174 0.571 -0.306 0.498 0.064 RESID 3 (E): -2.776 -0.199 1.990 1.135 0.942 0.358 RESID 4 (S): -1.825 0.368 -2.432 -0.587 1.220 0.733 RESID 5 (V): -1.654 -0.221 -1.266 -0.627 -0.204 -0.269 RESID 6 (V): -0.115 0.223 0.160 -1.060 1.002 0.257 RESID 7 (A): -2.501 0.119 0.733 0.596 0.377 0.149 RESID 8 (A): 2.233 0.045 -2.091 -1.708 0.096 1.030 RESID 9 (Q): -1.298 0.106 -1.933 -1.063 1.972 0.248 RESID 10 (L): -1.663 0.289 1.584 0.104 -1.012 -0.008 RESID 11 (I): 4.546 -0.007 ----- 1.529 -1.220 0.413 RESID 12 (P): ----- -0.062 0.388 0.202 0.354 ----- RESID 13 (I): 1.965 -0.317 -2.612 1.278 0.139 -0.231 RESID 14 (N): -4.113 0.164 0.123 0.435 0.781 -1.768 RESID 15 (T): 0.662 -0.449 -0.717 2.762 -0.454 -0.127 RESID 16 (A): -3.856 0.090 -0.095 -1.649 0.095 -0.140 RESID 17 (L): -0.354 0.255 2.098 0.282 -0.091 0.920 RESID 18 (T): 0.384 0.187 0.460 -1.677 0.040 0.012 RESID 19 (L): -0.695 -0.485 2.854 2.411 0.216 0.339 RESID 20 (V): 0.851 -0.108 0.856 0.680 -0.335 -0.071 RESID 21 (M): -1.335 -0.665 0.397 2.317 -2.126 -0.577 RESID 22 (M): -0.669 -0.001 -0.716 0.700 0.154 0.299 RESID 23 (T): 4.842 0.180 -0.212 -1.830 -0.329 0.769 RESID 24 (T): -1.492 0.645 0.460 -1.387 0.225 -0.134 RESID 25 (R): -3.765 0.107 1.123 -0.682 2.230 0.329 RESID 26 (V): -1.026 0.112 -1.278 0.723 -0.112 0.535 RESID 27 (V): 1.290 0.097 0.584 -0.392 1.875 0.356 RESID 28 (S): 0.585 -0.446 ----- -0.523 0.220 -0.094 RESID 29 (P): ----- 0.085 0.157 -0.027 2.193 ----- RESID 30 (T): 1.589 -0.487 0.393 0.941 -0.346 0.307 RESID 31 (G): -0.277 ----- 1.289 1.345 ----- 0.003 RESID 32 (I): 5.893 -0.074 ----- -0.772 2.160 0.575 RESID 33 (P): ----- 0.191 0.605 0.677 0.596 ----- RESID 34 (A): -2.032 -0.340 0.062 0.139 1.441 -0.507 RESID 35 (E): -0.876 -0.129 0.054 0.828 -0.486 0.744 RESID 36 (D): -0.901 0.113 0.080 0.325 0.341 -0.178 RESID 37 (I): -0.924 -0.273 ----- 1.406 -0.428 -0.017 RESID 38 (P): ----- -0.218 1.824 1.018 -0.125 ----- RESID 39 (R): -1.549 -0.011 -1.897 -1.107 -0.145 -0.541 RESID 40 (L): 0.199 -0.316 0.707 0.346 0.601 -0.390 RESID 41 (I): -3.581 -0.435 1.636 -0.793 0.162 -0.703 RESID 42 (S): 2.156 -0.137 0.192 1.872 0.080 0.253 RESID 43 (M): 0.059 -0.070 -1.172 1.325 -0.024 0.696 RESID 44 (Q): -4.192 0.520 1.111 -1.064 2.042 0.265 RESID 45 (V): -1.511 0.607 2.493 0.690 -0.982 -0.410 RESID 46 (N): -2.361 0.003 -0.110 -0.543 0.678 0.228 RESID 47 (Q): -3.864 0.284 -1.479 -1.740 0.674 -0.023 RESID 48 (V): -5.630 0.205 1.284 -0.993 0.281 -0.069 RESID 49 (V): 1.591 -0.009 ----- 0.320 0.168 0.118 RESID 50 (P): ----- -0.251 0.355 0.602 -0.229 ----- RESID 51 (M): 4.142 -0.734 -0.873 0.860 -0.448 0.300 RESID 52 (G): 0.774 ----- -0.830 -0.713 ----- -0.255 RESID 53 (T): -0.995 -0.188 -1.159 0.264 0.556 -0.016 RESID 54 (T): 1.711 0.117 -0.919 -1.006 -0.538 0.252 RESID 55 (L): 3.821 -0.192 -1.215 1.641 0.118 0.102 RESID 56 (M): 2.152 0.174 ----- -1.325 -1.282 -0.700 RESID 57 (P): ----- 0.182 0.040 2.029 1.241 ----- RESID 58 (D): -6.609 -0.243 1.242 -0.003 -0.492 -0.568 RESID 59 (M): -0.202 -0.169 -0.030 1.368 -0.887 0.765 RESID 60 (V): -2.779 -0.069 0.959 0.373 -1.955 -0.123 RESID 61 (K): 0.780 -0.355 0.718 1.984 -0.394 0.776 RESID 62 (G): 2.567 ----- 0.155 -0.177 ----- 0.338 RESID 63 (Y): 1.076 -0.573 -0.496 2.409 -1.004 0.133 RESID 64 (A): 7.100 -0.036 ----- -1.436 0.839 0.824 RESID 65 (P): ----- -0.247 -1.264 0.294 -0.168 ----- DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 57 Average Difference: 0.315 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 68 Average Difference: 0.040 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 58 Average Difference: -0.087 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 65 Average Difference: -0.199 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 62 Average Difference: -0.166 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 57 Average Difference: -0.098 +/- 0.490 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.902 -0.199 RESID 1 (N): C 174.258 174.258 174.306 -0.048 RESID 1 (N): CA 53.192 53.192 53.389 -0.197 RESID 1 (N): CB 38.954 38.954 39.945 -0.991 RESID 2 (Q): N 120.041 120.041 123.675 -3.634 RESID 2 (Q): HA 4.323 4.323 4.267 0.056 RESID 2 (Q): C 176.004 176.004 175.456 0.548 RESID 2 (Q): CA 55.835 55.835 55.466 0.369 RESID 2 (Q): CB 29.640 29.640 29.011 0.629 RESID 2 (Q): H 8.597 8.597 8.539 0.058 RESID 3 (E): N 124.166 124.166 126.856 -2.690 RESID 3 (E): HA 4.294 4.294 4.469 -0.175 RESID 3 (E): C 177.305 177.305 175.339 1.966 RESID 3 (E): CA 56.597 56.597 55.717 0.880 RESID 3 (E): CB 32.196 32.196 31.125 1.071 RESID 3 (E): H 9.025 9.025 8.681 0.344 RESID 4 (S): N 118.222 118.222 120.323 -2.101 RESID 4 (S): HA 5.412 5.412 5.095 0.317 RESID 4 (S): C 171.713 171.713 173.893 -2.180 RESID 4 (S): CA 57.271 57.271 57.845 -0.574 RESID 4 (S): CB 66.319 66.319 65.080 1.239 RESID 4 (S): H 8.925 8.925 8.329 0.596 RESID 5 (V): N 122.304 122.304 123.381 -1.077 RESID 5 (V): HA 4.156 4.156 4.521 -0.365 RESID 5 (V): C 174.325 174.325 175.731 -1.406 RESID 5 (V): CA 63.408 63.408 63.608 -0.201 RESID 5 (V): CB 31.916 31.916 31.513 0.403 RESID 5 (V): H 8.506 8.506 8.788 -0.282 RESID 6 (V): N 126.068 126.068 126.680 -0.612 RESID 6 (V): HA 4.512 4.512 4.279 0.233 RESID 6 (V): C 174.958 174.958 174.680 0.278 RESID 6 (V): CA 59.365 59.365 60.281 -0.916 RESID 6 (V): CB 36.189 36.189 34.341 1.848 RESID 6 (V): H 8.637 8.637 8.742 -0.105 RESID 7 (A): N 126.887 126.887 129.775 -2.888 RESID 7 (A): HA 4.441 4.441 4.329 0.112 RESID 7 (A): C 178.642 178.642 177.934 0.708 RESID 7 (A): CA 53.079 53.079 52.397 0.682 RESID 7 (A): CB 19.055 19.055 18.696 0.359 RESID 7 (A): H 8.318 8.318 8.035 0.283 RESID 8 (A): N 129.962 129.962 128.152 1.810 RESID 8 (A): HA 4.162 4.162 4.133 0.029 RESID 8 (A): C 174.975 174.975 177.112 -2.137 RESID 8 (A): CA 52.229 52.229 54.065 -1.836 RESID 8 (A): CB 19.350 19.350 19.295 0.055 RESID 8 (A): H 9.248 9.248 8.382 0.866 RESID 9 (Q): N 111.285 111.285 113.272 -1.987 RESID 9 (Q): HA 4.510 4.510 4.437 0.073 RESID 9 (Q): C 172.373 172.373 174.277 -1.904 RESID 9 (Q): CA 52.613 52.613 53.460 -0.847 RESID 9 (Q): CB 32.673 32.673 31.473 1.200 RESID 9 (Q): H 7.709 7.709 7.589 0.120 RESID 10 (L): N 120.553 120.553 123.292 -2.739 RESID 10 (L): HA 4.541 4.541 4.287 0.254 RESID 10 (L): C 177.120 177.120 175.724 1.396 RESID 10 (L): CA 56.329 56.329 56.006 0.323 RESID 10 (L): CB 41.176 41.176 41.896 -0.720 RESID 10 (L): H 8.501 8.501 8.531 -0.030 RESID 11 (I): N 132.775 132.775 129.064 3.711 RESID 11 (I): HA 4.604 4.604 4.571 0.033 RESID 11 (I): CA 59.247 59.247 57.942 1.305 RESID 11 (I): CB 39.630 39.630 39.504 0.126 RESID 11 (I): H 9.329 9.329 9.006 0.323 RESID 12 (P): HA 4.392 4.392 4.505 -0.113 RESID 12 (P): C 176.644 176.644 176.359 0.285 RESID 12 (P): CA 61.904 61.904 61.355 0.548 RESID 12 (P): CB 32.576 32.576 32.383 0.193 RESID 13 (I): N 121.774 121.774 119.874 1.900 RESID 13 (I): HA 3.380 3.380 3.629 -0.249 RESID 13 (I): C 173.621 173.621 175.863 -2.242 RESID 13 (I): CA 63.705 63.705 62.747 0.958 RESID 13 (I): CB 38.836 38.836 38.542 0.294 RESID 13 (I): H 7.938 7.938 8.111 -0.173 RESID 14 (N): N 117.013 117.013 122.134 -5.121 RESID 14 (N): HA 4.565 4.565 4.454 0.111 RESID 14 (N): C 173.943 173.943 174.180 -0.237 RESID 14 (N): CA 55.344 55.344 54.987 0.357 RESID 14 (N): CB 37.014 37.014 36.654 0.360 RESID 14 (N): H 7.240 7.240 9.095 -1.855 RESID 15 (T): N 116.580 116.580 115.427 1.153 RESID 15 (T): HA 3.966 3.966 4.430 -0.464 RESID 15 (T): C 172.956 172.956 173.878 -0.922 RESID 15 (T): CA 64.332 64.332 61.754 2.578 RESID 15 (T): CB 69.532 69.532 69.819 -0.287 RESID 15 (T): H 7.313 7.313 7.450 -0.137 RESID 16 (A): N 128.035 128.035 131.262 -3.227 RESID 16 (A): HA 4.246 4.246 4.221 0.025 RESID 16 (A): C 176.643 176.643 177.118 -0.475 RESID 16 (A): CA 50.750 50.750 52.304 -1.554 RESID 16 (A): CB 18.653 18.653 18.508 0.145 RESID 16 (A): H 8.545 8.545 8.816 -0.271 RESID 17 (L): N 125.094 125.094 126.841 -1.747 RESID 17 (L): HA 4.505 4.505 4.284 0.221 RESID 17 (L): C 178.848 178.848 177.322 1.526 RESID 17 (L): CA 56.127 56.127 55.633 0.494 RESID 17 (L): CB 42.573 42.573 42.596 -0.023 RESID 17 (L): H 9.114 9.114 8.430 0.684 RESID 18 (T): N 113.568 113.568 112.291 1.277 RESID 18 (T): HA 4.623 4.623 4.466 0.157 RESID 18 (T): C 175.028 175.028 174.692 0.336 RESID 18 (T): CA 58.935 58.935 59.691 -0.756 RESID 18 (T): CB 71.185 71.185 71.745 -0.560 RESID 18 (T): H 7.980 7.980 8.018 -0.038 RESID 19 (L): N 121.118 121.118 121.728 -0.610 RESID 19 (L): HA 3.817 3.817 4.250 -0.433 RESID 19 (L): C 179.309 179.309 176.516 2.793 RESID 19 (L): CA 58.710 58.710 56.382 2.328 RESID 19 (L): CB 42.213 42.213 41.797 0.416 RESID 19 (L): H 8.882 8.882 8.637 0.245 RESID 20 (V): N 110.454 110.454 109.571 0.883 RESID 20 (V): HA 4.021 4.021 4.097 -0.076 RESID 20 (V): C 176.778 176.778 176.073 0.705 RESID 20 (V): CA 63.377 63.377 62.893 0.484 RESID 20 (V): CB 31.558 31.558 31.887 -0.329 RESID 20 (V): H 7.528 7.528 7.587 -0.059 RESID 21 (M): N 116.848 116.848 118.042 -1.194 RESID 21 (M): HA 3.940 3.940 4.597 -0.657 RESID 21 (M): C 175.514 175.514 175.104 0.410 RESID 21 (M): CA 57.965 57.965 55.587 2.378 RESID 21 (M): CB 32.889 32.889 34.955 -2.066 RESID 21 (M): H 7.518 7.518 8.065 -0.547 RESID 22 (M): N 116.986 116.986 117.611 -0.625 RESID 22 (M): HA 4.893 4.893 4.860 0.033 RESID 22 (M): C 173.981 173.981 174.705 -0.724 RESID 22 (M): CA 55.373 55.373 54.627 0.746 RESID 22 (M): CB 37.383 37.383 37.115 0.268 RESID 22 (M): H 7.709 7.709 7.388 0.321 RESID 23 (T): N 118.163 118.163 113.431 4.732 RESID 23 (T): HA 4.788 4.788 4.644 0.144 RESID 23 (T): C 172.307 172.307 172.592 -0.285 RESID 23 (T): CA 58.678 58.678 60.555 -1.877 RESID 23 (T): CB 69.836 69.836 70.592 -0.756 RESID 23 (T): H 9.041 9.041 8.137 0.904 RESID 24 (T): N 111.374 111.374 113.166 -1.792 RESID 24 (T): HA 5.691 5.691 5.169 0.522 RESID 24 (T): C 174.035 174.035 173.639 0.396 RESID 24 (T): CA 58.843 58.843 60.174 -1.331 RESID 24 (T): CB 71.456 71.456 71.310 0.146 RESID 24 (T): H 8.139 8.139 8.207 -0.068 RESID 25 (R): N 119.402 119.402 123.558 -4.156 RESID 25 (R): HA 4.575 4.575 4.448 0.127 RESID 25 (R): C 174.979 174.979 173.824 1.155 RESID 25 (R): CA 55.085 55.085 55.643 -0.558 RESID 25 (R): CB 35.806 35.806 33.817 1.989 RESID 25 (R): H 8.626 8.626 8.203 0.423 RESID 26 (V): N 124.668 124.668 124.655 0.013 RESID 26 (V): HA 4.132 4.132 3.967 0.165 RESID 26 (V): C 174.893 174.893 176.177 -1.284 RESID 26 (V): CA 64.085 64.085 63.593 0.492 RESID 26 (V): CB 30.450 30.450 31.288 -0.838 RESID 26 (V): H 9.050 9.050 8.431 0.619 RESID 27 (V): N 123.136 123.136 122.087 1.049 RESID 27 (V): HA 4.649 4.649 4.576 0.073 RESID 27 (V): C 174.747 174.747 173.902 0.845 RESID 27 (V): CA 59.232 59.232 59.403 -0.171 RESID 27 (V): CB 36.205 36.205 35.243 0.962 RESID 27 (V): H 8.266 8.266 7.953 0.313 RESID 28 (S): N 116.564 116.564 116.495 0.069 RESID 28 (S): HA 4.535 4.535 4.938 -0.403 RESID 28 (S): CA 54.880 54.880 55.491 -0.611 RESID 28 (S): CB 64.922 64.922 64.724 0.198 RESID 28 (S): H 8.302 8.302 8.378 -0.076 RESID 29 (P): HA 4.774 4.774 4.685 0.089 RESID 29 (P): C 176.324 176.324 176.075 0.249 RESID 29 (P): CA 62.543 62.543 62.612 -0.069 RESID 29 (P): CB 34.561 34.561 32.272 2.289 RESID 30 (T): N 113.418 113.418 111.899 1.519 RESID 30 (T): HA 3.830 3.830 4.350 -0.520 RESID 30 (T): C 174.556 174.556 174.150 0.406 RESID 30 (T): CA 62.846 62.846 61.686 1.160 RESID 30 (T): CB 69.384 69.384 69.823 -0.439 RESID 30 (T): H 8.492 8.492 8.192 0.300 RESID 31 (G): N 109.224 109.224 109.484 -0.260 RESID 31 (G): C 174.722 174.722 173.405 1.317 RESID 31 (G): CA 44.844 44.844 43.422 1.422 RESID 31 (G): H 8.054 8.054 8.075 -0.021 RESID 32 (I): N 128.549 128.549 122.480 6.069 RESID 32 (I): HA 3.959 3.959 4.001 -0.042 RESID 32 (I): CA 61.251 61.251 62.114 -0.863 RESID 32 (I): CB 39.665 39.665 37.491 2.174 RESID 32 (I): H 8.820 8.820 8.064 0.756 RESID 33 (P): HA 4.777 4.777 4.602 0.175 RESID 33 (P): C 177.878 177.878 177.352 0.526 RESID 33 (P): CA 63.110 63.110 62.376 0.734 RESID 33 (P): CB 32.793 32.793 32.193 0.600 RESID 34 (A): N 123.151 123.151 125.747 -2.596 RESID 34 (A): HA 3.722 3.722 4.044 -0.322 RESID 34 (A): C 179.547 179.547 179.499 0.048 RESID 34 (A): CA 54.835 54.835 54.864 -0.029 RESID 34 (A): CB 19.974 19.974 18.556 1.418 RESID 34 (A): H 7.973 7.973 8.720 -0.747 RESID 35 (E): N 116.421 116.421 117.299 -0.878 RESID 35 (E): HA 4.022 4.022 4.127 -0.105 RESID 35 (E): C 176.479 176.479 176.410 0.069 RESID 35 (E): CA 58.966 58.966 58.159 0.807 RESID 35 (E): CB 28.642 28.642 29.089 -0.447 RESID 35 (E): H 9.247 9.247 8.604 0.643 RESID 36 (D): N 118.097 118.097 118.837 -0.740 RESID 36 (D): HA 4.955 4.955 4.878 0.077 RESID 36 (D): C 176.823 176.823 176.711 0.112 RESID 36 (D): CA 54.568 54.568 53.914 0.654 RESID 36 (D): CB 40.971 40.971 40.513 0.458 RESID 36 (D): H 8.146 8.146 8.311 -0.165 RESID 37 (I): N 121.429 121.429 122.720 -1.291 RESID 37 (I): HA 3.636 3.636 3.971 -0.335 RESID 37 (I): CA 68.859 68.859 67.495 1.364 RESID 37 (I): CB 35.859 35.859 36.434 -0.575 RESID 37 (I): H 7.520 7.520 7.902 -0.382 RESID 38 (P): HA 4.183 4.183 4.408 -0.225 RESID 38 (P): C 179.052 179.052 176.938 2.114 RESID 38 (P): CA 65.906 65.906 64.556 1.349 RESID 38 (P): CB 31.030 31.030 31.009 0.021 RESID 39 (R): N 115.064 115.064 117.007 -1.943 RESID 39 (R): HA 4.237 4.237 4.376 -0.139 RESID 39 (R): C 176.002 176.002 177.888 -1.886 RESID 39 (R): CA 57.362 57.362 57.965 -0.603 RESID 39 (R): CB 30.510 30.510 31.301 -0.791 RESID 39 (R): H 7.367 7.367 7.960 -0.593 RESID 40 (L): N 118.158 118.158 118.526 -0.368 RESID 40 (L): HA 4.080 4.080 4.352 -0.272 RESID 40 (L): C 177.804 177.804 177.110 0.694 RESID 40 (L): CA 55.770 55.770 55.566 0.204 RESID 40 (L): CB 42.782 42.782 41.781 1.001 RESID 40 (L): H 7.782 7.782 8.318 -0.536 RESID 41 (I): N 115.608 115.608 117.668 -2.060 RESID 41 (I): HA 3.345 3.345 3.781 -0.436 RESID 41 (I): C 178.078 178.078 176.418 1.660 RESID 41 (I): CA 62.606 62.606 63.229 -0.623 RESID 41 (I): CB 36.606 36.606 36.277 0.329 RESID 41 (I): H 6.799 6.799 7.539 -0.740 RESID 42 (S): N 121.395 121.395 118.712 2.683 RESID 42 (S): HA 3.991 3.991 4.098 -0.107 RESID 42 (S): C 173.816 173.816 173.792 0.024 RESID 42 (S): CA 62.348 62.348 59.815 2.533 RESID 42 (S): CB 62.947 62.947 63.319 -0.372 RESID 42 (S): H 9.328 9.328 8.967 0.361 RESID 43 (M): N 123.672 123.672 120.758 2.914 RESID 43 (M): HA 4.449 4.449 4.624 -0.175 RESID 43 (M): C 175.128 175.128 176.030 -0.902 RESID 43 (M): CA 57.119 57.119 55.232 1.887 RESID 43 (M): CB 32.831 32.831 33.324 -0.493 RESID 43 (M): H 8.806 8.806 8.025 0.781 RESID 44 (Q): N 118.463 118.463 122.916 -4.453 RESID 44 (Q): HA 5.256 5.256 4.719 0.537 RESID 44 (Q): C 177.035 177.035 175.859 1.176 RESID 44 (Q): CA 54.304 54.304 55.428 -1.124 RESID 44 (Q): CB 32.083 32.083 29.884 2.200 RESID 44 (Q): H 8.947 8.947 8.733 0.214 RESID 45 (V): N 111.238 111.238 112.898 -1.660 RESID 45 (V): HA 5.297 5.297 4.697 0.600 RESID 45 (V): C 177.962 177.962 175.523 2.439 RESID 45 (V): CA 59.950 59.950 59.282 0.667 RESID 45 (V): CB 33.437 33.437 34.291 -0.854 RESID 45 (V): H 7.564 7.564 7.968 -0.404 RESID 46 (N): N 118.782 118.782 121.136 -2.354 RESID 46 (N): HA 4.716 4.716 4.733 -0.017 RESID 46 (N): C 174.812 174.812 174.855 -0.043 RESID 46 (N): CA 51.680 51.680 52.191 -0.511 RESID 46 (N): CB 39.469 39.469 38.837 0.632 RESID 46 (N): H 8.556 8.556 8.511 0.045 RESID 47 (Q): N 112.810 112.810 116.565 -3.755 RESID 47 (Q): HA 4.549 4.549 4.256 0.293 RESID 47 (Q): C 172.365 172.365 173.868 -1.503 RESID 47 (Q): CA 53.013 53.013 54.971 -1.958 RESID 47 (Q): CB 32.841 32.841 32.141 0.700 RESID 47 (Q): H 7.663 7.663 7.605 0.058 RESID 48 (V): N 118.841 118.841 123.959 -5.118 RESID 48 (V): HA 4.184 4.184 4.054 0.130 RESID 48 (V): C 176.865 176.865 175.434 1.431 RESID 48 (V): CA 62.932 62.932 63.508 -0.576 RESID 48 (V): CB 31.788 31.788 31.696 0.092 RESID 48 (V): H 8.407 8.407 8.482 -0.075 RESID 49 (V): N 130.600 130.600 129.141 1.459 RESID 49 (V): HA 4.547 4.547 4.574 -0.027 RESID 49 (V): CA 59.419 59.419 57.950 1.469 RESID 49 (V): CB 33.236 33.236 33.445 -0.209 RESID 49 (V): H 9.165 9.165 9.194 -0.029 RESID 50 (P): HA 4.227 4.227 4.558 -0.331 RESID 50 (P): C 176.512 176.512 176.423 0.089 RESID 50 (P): CA 62.220 62.220 61.876 0.344 RESID 50 (P): CB 32.282 32.282 32.570 -0.288 RESID 51 (M): N 123.146 123.146 122.324 0.822 RESID 51 (M): HA 3.322 3.322 4.070 -0.748 RESID 51 (M): C 176.953 176.953 177.945 -0.992 RESID 51 (M): CA 58.534 58.534 57.858 0.676 RESID 51 (M): CB 32.593 32.593 32.993 -0.400 RESID 51 (M): H 8.598 8.598 8.518 0.080 RESID 52 (G): N 114.707 114.707 114.442 0.265 RESID 52 (G): C 173.693 173.693 174.340 -0.647 RESID 52 (G): CA 45.046 45.046 45.657 -0.611 RESID 52 (G): H 8.852 8.852 9.090 -0.238 RESID 53 (T): N 119.372 119.372 120.438 -1.066 RESID 53 (T): HA 4.143 4.143 4.287 -0.144 RESID 53 (T): C 173.482 173.482 174.750 -1.268 RESID 53 (T): CA 63.363 63.363 62.292 1.071 RESID 53 (T): CB 69.448 69.448 68.943 0.505 RESID 53 (T): H 7.706 7.706 8.000 -0.294 RESID 54 (T): N 125.168 125.168 123.371 1.797 RESID 54 (T): HA 4.137 4.137 4.116 0.021 RESID 54 (T): C 173.018 173.018 174.171 -1.153 RESID 54 (T): CA 63.314 63.314 64.094 -0.780 RESID 54 (T): CB 68.846 68.846 69.410 -0.564 RESID 54 (T): H 8.914 8.914 8.608 0.306 RESID 55 (L): N 131.166 131.166 126.954 4.212 RESID 55 (L): HA 4.298 4.298 4.430 -0.132 RESID 55 (L): C 174.234 174.234 175.783 -1.549 RESID 55 (L): CA 55.132 55.132 54.487 0.645 RESID 55 (L): CB 42.317 42.317 43.141 -0.824 RESID 55 (L): H 9.006 9.006 8.775 0.231 RESID 56 (M): N 126.627 126.627 122.042 4.585 RESID 56 (M): HA 5.043 5.043 4.859 0.184 RESID 56 (M): CA 51.058 51.058 52.486 -1.428 RESID 56 (M): CB 31.593 31.593 33.172 -1.579 RESID 56 (M): H 8.028 8.028 8.592 -0.564 RESID 57 (P): HA 3.695 3.695 3.534 0.161 RESID 57 (P): C 176.780 176.780 176.275 0.505 RESID 57 (P): CA 66.142 66.142 64.398 1.744 RESID 57 (P): CB 32.795 32.795 31.529 1.266 RESID 58 (D): N 110.360 110.360 116.272 -5.912 RESID 58 (D): HA 4.436 4.436 4.714 -0.278 RESID 58 (D): C 176.945 176.945 175.718 1.227 RESID 58 (D): CA 54.660 54.660 54.688 -0.028 RESID 58 (D): CB 39.716 39.716 40.480 -0.764 RESID 58 (D): H 8.036 8.036 8.543 -0.507 RESID 59 (M): N 116.951 116.951 116.902 0.049 RESID 59 (M): HA 4.642 4.642 4.811 -0.169 RESID 59 (M): C 174.817 174.817 174.527 0.290 RESID 59 (M): CA 56.757 56.757 55.499 1.258 RESID 59 (M): CB 33.587 33.587 35.065 -1.478 RESID 59 (M): H 8.066 8.066 7.373 0.693 RESID 60 (V): N 117.470 117.470 120.308 -2.838 RESID 60 (V): HA 4.351 4.351 4.474 -0.123 RESID 60 (V): C 176.067 176.067 175.611 0.456 RESID 60 (V): CA 61.229 61.229 59.580 1.649 RESID 60 (V): CB 33.146 33.146 33.851 -0.705 RESID 60 (V): H 7.109 7.109 7.286 -0.177 RESID 61 (K): N 128.839 128.839 127.897 0.942 RESID 61 (K): HA 4.122 4.122 4.449 -0.327 RESID 61 (K): C 177.652 177.652 176.939 0.713 RESID 61 (K): CA 58.146 58.146 55.948 2.198 RESID 61 (K): CB 32.336 32.336 32.543 -0.207 RESID 61 (K): H 9.069 9.069 8.154 0.915 RESID 62 (G): N 113.363 113.363 109.816 3.547 RESID 62 (G): C 174.621 174.621 174.458 0.163 RESID 62 (G): CA 45.506 45.506 46.213 -0.707 RESID 62 (G): H 9.094 9.094 8.674 0.420 RESID 63 (Y): N 120.959 120.959 119.661 1.298 RESID 63 (Y): HA 3.971 3.971 4.522 -0.551 RESID 63 (Y): C 174.228 174.228 174.730 -0.502 RESID 63 (Y): CA 60.374 60.374 58.006 2.368 RESID 63 (Y): CB 39.040 39.040 40.001 -0.961 RESID 63 (Y): H 7.564 7.564 7.437 0.127 RESID 64 (A): N 129.533 129.533 122.932 6.601 RESID 64 (A): HA 4.425 4.425 4.454 -0.029 RESID 64 (A): CA 49.480 49.480 50.947 -1.467 RESID 64 (A): CB 19.620 19.620 18.683 0.937 RESID 64 (A): H 7.546 7.546 6.720 0.826 RESID 65 (P): HA 4.250 4.250 4.497 -0.247 RESID 65 (P): C 175.380 175.380 176.660 -1.280 RESID 65 (P): CA 62.712 62.712 62.412 0.300 RESID 65 (P): CB 32.210 32.210 32.364 -0.153 N HA C CA CB H RESID 2 (Q): -3.634 0.056 0.548 0.369 0.629 0.058 RESID 3 (E): -2.690 -0.175 1.966 0.880 1.071 0.344 RESID 4 (S): -2.101 0.317 -2.180 -0.574 1.239 0.596 RESID 5 (V): -1.077 -0.365 -1.406 -0.201 0.403 -0.282 RESID 6 (V): -0.612 0.233 0.278 -0.916 1.848 -0.105 RESID 7 (A): -2.888 0.112 0.708 0.682 0.359 0.283 RESID 8 (A): 1.810 0.029 -2.137 -1.836 0.055 0.866 RESID 9 (Q): -1.987 0.073 -1.904 -0.847 1.200 0.120 RESID 10 (L): -2.739 0.254 1.396 0.323 -0.720 -0.030 RESID 11 (I): 3.711 0.033 ----- 1.305 0.126 0.323 RESID 12 (P): ----- -0.113 0.285 0.548 0.193 ----- RESID 13 (I): 1.900 -0.249 -2.242 0.958 0.294 -0.173 RESID 14 (N): -5.121 0.111 -0.237 0.357 0.360 -1.855 RESID 15 (T): 1.153 -0.464 -0.922 2.578 -0.287 -0.137 RESID 16 (A): -3.227 0.025 -0.475 -1.554 0.145 -0.271 RESID 17 (L): -1.747 0.221 1.526 0.494 -0.023 0.684 RESID 18 (T): 1.277 0.157 0.336 -0.756 -0.560 -0.038 RESID 19 (L): -0.610 -0.433 2.793 2.328 0.416 0.245 RESID 20 (V): 0.883 -0.076 0.705 0.484 -0.329 -0.059 RESID 21 (M): -1.194 -0.657 0.410 2.378 -2.066 -0.547 RESID 22 (M): -0.625 0.033 -0.724 0.746 0.268 0.321 RESID 23 (T): 4.732 0.144 -0.285 -1.877 -0.756 0.904 RESID 24 (T): -1.792 0.522 0.396 -1.331 0.146 -0.068 RESID 25 (R): -4.156 0.127 1.155 -0.558 1.989 0.423 RESID 26 (V): 0.013 0.165 -1.284 0.492 -0.838 0.619 RESID 27 (V): 1.049 0.073 0.845 -0.171 0.962 0.313 RESID 28 (S): 0.069 -0.403 ----- -0.611 0.198 -0.076 RESID 29 (P): ----- 0.089 0.249 -0.069 2.289 ----- RESID 30 (T): 1.519 -0.520 0.406 1.160 -0.439 0.300 RESID 31 (G): -0.260 ----- 1.317 1.422 ----- -0.021 RESID 32 (I): 6.069 -0.042 ----- -0.863 2.174 0.756 RESID 33 (P): ----- 0.175 0.526 0.734 0.600 ----- RESID 34 (A): -2.596 -0.322 0.048 -0.029 1.418 -0.747 RESID 35 (E): -0.878 -0.105 0.069 0.807 -0.447 0.643 RESID 36 (D): -0.740 0.077 0.112 0.654 0.458 -0.165 RESID 37 (I): -1.291 -0.335 ----- 1.364 -0.575 -0.382 RESID 38 (P): ----- -0.225 2.114 1.349 0.021 ----- RESID 39 (R): -1.943 -0.139 -1.886 -0.603 -0.791 -0.593 RESID 40 (L): -0.368 -0.272 0.694 0.204 1.001 -0.536 RESID 41 (I): -2.060 -0.436 1.660 -0.623 0.329 -0.740 RESID 42 (S): 2.683 -0.107 0.024 2.533 -0.372 0.361 RESID 43 (M): 2.914 -0.175 -0.902 1.887 -0.493 0.781 RESID 44 (Q): -4.453 0.537 1.176 -1.124 2.200 0.214 RESID 45 (V): -1.660 0.600 2.439 0.667 -0.854 -0.404 RESID 46 (N): -2.354 -0.017 -0.043 -0.511 0.632 0.045 RESID 47 (Q): -3.755 0.293 -1.503 -1.958 0.700 0.058 RESID 48 (V): -5.118 0.130 1.431 -0.576 0.092 -0.075 RESID 49 (V): 1.459 -0.027 ----- 1.469 -0.209 -0.029 RESID 50 (P): ----- -0.331 0.089 0.344 -0.288 ----- RESID 51 (M): 0.822 -0.748 -0.992 0.676 -0.400 0.080 RESID 52 (G): 0.265 ----- -0.647 -0.611 ----- -0.238 RESID 53 (T): -1.066 -0.144 -1.268 1.071 0.505 -0.294 RESID 54 (T): 1.797 0.021 -1.153 -0.780 -0.564 0.306 RESID 55 (L): 4.212 -0.132 -1.549 0.645 -0.824 0.231 RESID 56 (M): 4.585 0.184 ----- -1.428 -1.579 -0.564 RESID 57 (P): ----- 0.161 0.505 1.744 1.266 ----- RESID 58 (D): -5.912 -0.278 1.227 -0.028 -0.764 -0.507 RESID 59 (M): 0.049 -0.169 0.290 1.258 -1.478 0.693 RESID 60 (V): -2.838 -0.123 0.456 1.649 -0.705 -0.177 RESID 61 (K): 0.942 -0.327 0.713 2.198 -0.207 0.915 RESID 62 (G): 3.547 ----- 0.163 -0.707 ----- 0.420 RESID 63 (Y): 1.298 -0.551 -0.502 2.368 -0.961 0.127 RESID 64 (A): 6.601 -0.029 ----- -1.467 0.937 0.826 RESID 65 (P): ----- -0.247 -1.280 0.300 -0.153 ----- DATA CS_STAT_INFO N RMS: 2.795 ppm Count: 57 Average Difference: 0.318 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 68 Average Difference: 0.052 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 58 Average Difference: -0.060 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 65 Average Difference: -0.286 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 62 Average Difference: -0.127 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 57 Average Difference: -0.066 +/- 0.505 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.898 -0.195 RESID 1 (N): C 174.258 174.258 174.330 -0.072 RESID 1 (N): CA 53.192 53.192 53.396 -0.204 RESID 1 (N): CB 38.954 38.954 39.480 -0.526 RESID 2 (Q): N 120.041 120.041 122.977 -2.936 RESID 2 (Q): HA 4.323 4.323 4.440 -0.117 RESID 2 (Q): C 176.004 176.004 175.073 0.931 RESID 2 (Q): CA 55.835 55.835 55.346 0.489 RESID 2 (Q): CB 29.640 29.640 29.492 0.148 RESID 2 (Q): H 8.597 8.597 8.524 0.073 RESID 3 (E): N 124.166 124.166 127.346 -3.180 RESID 3 (E): HA 4.294 4.294 4.485 -0.191 RESID 3 (E): C 177.305 177.305 175.406 1.899 RESID 3 (E): CA 56.597 56.597 55.725 0.872 RESID 3 (E): CB 32.196 32.196 30.825 1.371 RESID 3 (E): H 9.025 9.025 8.868 0.157 RESID 4 (S): N 118.222 118.222 120.651 -2.429 RESID 4 (S): HA 5.412 5.412 5.130 0.282 RESID 4 (S): C 171.713 171.713 174.260 -2.547 RESID 4 (S): CA 57.271 57.271 57.437 -0.166 RESID 4 (S): CB 66.319 66.319 64.726 1.593 RESID 4 (S): H 8.925 8.925 8.182 0.743 RESID 5 (V): N 122.304 122.304 123.669 -1.365 RESID 5 (V): HA 4.156 4.156 4.473 -0.317 RESID 5 (V): C 174.325 174.325 175.772 -1.447 RESID 5 (V): CA 63.408 63.408 64.297 -0.889 RESID 5 (V): CB 31.916 31.916 31.938 -0.022 RESID 5 (V): H 8.506 8.506 8.826 -0.320 RESID 6 (V): N 126.068 126.068 127.092 -1.024 RESID 6 (V): HA 4.512 4.512 4.273 0.239 RESID 6 (V): C 174.958 174.958 174.768 0.190 RESID 6 (V): CA 59.365 59.365 60.504 -1.139 RESID 6 (V): CB 36.189 36.189 34.749 1.440 RESID 6 (V): H 8.637 8.637 8.682 -0.045 RESID 7 (A): N 126.887 126.887 129.810 -2.923 RESID 7 (A): HA 4.441 4.441 4.175 0.266 RESID 7 (A): C 178.642 178.642 177.910 0.732 RESID 7 (A): CA 53.079 53.079 52.532 0.547 RESID 7 (A): CB 19.055 19.055 18.719 0.336 RESID 7 (A): H 8.318 8.318 8.036 0.282 RESID 8 (A): N 129.962 129.962 127.683 2.279 RESID 8 (A): HA 4.162 4.162 4.121 0.041 RESID 8 (A): C 174.975 174.975 177.065 -2.090 RESID 8 (A): CA 52.229 52.229 53.904 -1.675 RESID 8 (A): CB 19.350 19.350 19.261 0.089 RESID 8 (A): H 9.248 9.248 8.278 0.970 RESID 9 (Q): N 111.285 111.285 112.690 -1.405 RESID 9 (Q): HA 4.510 4.510 4.406 0.104 RESID 9 (Q): C 172.373 172.373 174.385 -2.012 RESID 9 (Q): CA 52.613 52.613 53.750 -1.137 RESID 9 (Q): CB 32.673 32.673 30.745 1.927 RESID 9 (Q): H 7.709 7.709 7.477 0.232 RESID 10 (L): N 120.553 120.553 122.187 -1.634 RESID 10 (L): HA 4.541 4.541 4.203 0.338 RESID 10 (L): C 177.120 177.120 175.623 1.497 RESID 10 (L): CA 56.329 56.329 56.366 -0.037 RESID 10 (L): CB 41.176 41.176 42.332 -1.156 RESID 10 (L): H 8.501 8.501 8.538 -0.037 RESID 11 (I): N 132.775 132.775 127.389 5.386 RESID 11 (I): HA 4.604 4.604 4.586 0.018 RESID 11 (I): CA 59.247 59.247 57.804 1.443 RESID 11 (I): CB 39.630 39.630 41.331 -1.701 RESID 11 (I): H 9.329 9.329 8.812 0.517 RESID 12 (P): HA 4.392 4.392 4.472 -0.080 RESID 12 (P): C 176.644 176.644 176.362 0.282 RESID 12 (P): CA 61.904 61.904 61.708 0.196 RESID 12 (P): CB 32.576 32.576 32.197 0.379 RESID 13 (I): N 121.774 121.774 119.071 2.703 RESID 13 (I): HA 3.380 3.380 3.820 -0.440 RESID 13 (I): C 173.621 173.621 176.557 -2.936 RESID 13 (I): CA 63.705 63.705 62.203 1.502 RESID 13 (I): CB 38.836 38.836 38.977 -0.141 RESID 13 (I): H 7.938 7.938 8.113 -0.175 RESID 14 (N): N 117.013 117.013 124.022 -7.009 RESID 14 (N): HA 4.565 4.565 4.429 0.136 RESID 14 (N): C 173.943 173.943 173.743 0.200 RESID 14 (N): CA 55.344 55.344 54.545 0.799 RESID 14 (N): CB 37.014 37.014 37.032 -0.018 RESID 14 (N): H 7.240 7.240 9.159 -1.919 RESID 15 (T): N 116.580 116.580 115.231 1.349 RESID 15 (T): HA 3.966 3.966 4.449 -0.482 RESID 15 (T): C 172.956 172.956 173.750 -0.794 RESID 15 (T): CA 64.332 64.332 61.895 2.437 RESID 15 (T): CB 69.532 69.532 69.843 -0.311 RESID 15 (T): H 7.313 7.313 7.553 -0.240 RESID 16 (A): N 128.035 128.035 131.904 -3.869 RESID 16 (A): HA 4.246 4.246 4.066 0.180 RESID 16 (A): C 176.643 176.643 176.755 -0.112 RESID 16 (A): CA 50.750 50.750 52.359 -1.609 RESID 16 (A): CB 18.653 18.653 18.288 0.365 RESID 16 (A): H 8.545 8.545 8.798 -0.253 RESID 17 (L): N 125.094 125.094 125.407 -0.313 RESID 17 (L): HA 4.505 4.505 4.235 0.270 RESID 17 (L): C 178.848 178.848 176.549 2.299 RESID 17 (L): CA 56.127 56.127 55.909 0.218 RESID 17 (L): CB 42.573 42.573 42.607 -0.034 RESID 17 (L): H 9.114 9.114 8.190 0.924 RESID 18 (T): N 113.568 113.568 113.543 0.025 RESID 18 (T): HA 4.623 4.623 4.427 0.196 RESID 18 (T): C 175.028 175.028 174.607 0.421 RESID 18 (T): CA 58.935 58.935 60.653 -1.718 RESID 18 (T): CB 71.185 71.185 70.974 0.211 RESID 18 (T): H 7.980 7.980 7.954 0.026 RESID 19 (L): N 121.118 121.118 122.881 -1.763 RESID 19 (L): HA 3.817 3.817 4.377 -0.560 RESID 19 (L): C 179.309 179.309 176.071 3.238 RESID 19 (L): CA 58.710 58.710 56.532 2.178 RESID 19 (L): CB 42.213 42.213 42.023 0.190 RESID 19 (L): H 8.882 8.882 8.602 0.280 RESID 20 (V): N 110.454 110.454 111.017 -0.563 RESID 20 (V): HA 4.021 4.021 4.088 -0.067 RESID 20 (V): C 176.778 176.778 175.403 1.375 RESID 20 (V): CA 63.377 63.377 62.457 0.920 RESID 20 (V): CB 31.558 31.558 31.651 -0.093 RESID 20 (V): H 7.528 7.528 7.604 -0.076 RESID 21 (M): N 116.848 116.848 117.882 -1.034 RESID 21 (M): HA 3.940 3.940 4.603 -0.663 RESID 21 (M): C 175.514 175.514 175.084 0.430 RESID 21 (M): CA 57.965 57.965 55.735 2.230 RESID 21 (M): CB 32.889 32.889 34.623 -1.734 RESID 21 (M): H 7.518 7.518 7.946 -0.428 RESID 22 (M): N 116.986 116.986 116.995 -0.009 RESID 22 (M): HA 4.893 4.893 4.808 0.085 RESID 22 (M): C 173.981 173.981 174.617 -0.636 RESID 22 (M): CA 55.373 55.373 54.588 0.785 RESID 22 (M): CB 37.383 37.383 37.149 0.234 RESID 22 (M): H 7.709 7.709 7.395 0.314 RESID 23 (T): N 118.163 118.163 113.299 4.864 RESID 23 (T): HA 4.788 4.788 4.719 0.069 RESID 23 (T): C 172.307 172.307 172.295 0.012 RESID 23 (T): CA 58.678 58.678 60.971 -2.293 RESID 23 (T): CB 69.836 69.836 70.601 -0.765 RESID 23 (T): H 9.041 9.041 8.248 0.793 RESID 24 (T): N 111.374 111.374 113.524 -2.150 RESID 24 (T): HA 5.691 5.691 5.199 0.492 RESID 24 (T): C 174.035 174.035 173.690 0.345 RESID 24 (T): CA 58.843 58.843 60.559 -1.716 RESID 24 (T): CB 71.456 71.456 71.491 -0.035 RESID 24 (T): H 8.139 8.139 8.319 -0.180 RESID 25 (R): N 119.402 119.402 124.051 -4.649 RESID 25 (R): HA 4.575 4.575 4.423 0.152 RESID 25 (R): C 174.979 174.979 173.876 1.103 RESID 25 (R): CA 55.085 55.085 55.859 -0.774 RESID 25 (R): CB 35.806 35.806 33.427 2.379 RESID 25 (R): H 8.626 8.626 8.293 0.333 RESID 26 (V): N 124.668 124.668 124.296 0.372 RESID 26 (V): HA 4.132 4.132 4.166 -0.034 RESID 26 (V): C 174.893 174.893 176.483 -1.590 RESID 26 (V): CA 64.085 64.085 62.762 1.323 RESID 26 (V): CB 30.450 30.450 30.448 0.002 RESID 26 (V): H 9.050 9.050 8.337 0.713 RESID 27 (V): N 123.136 123.136 122.235 0.901 RESID 27 (V): HA 4.649 4.649 4.545 0.104 RESID 27 (V): C 174.747 174.747 174.027 0.720 RESID 27 (V): CA 59.232 59.232 59.673 -0.441 RESID 27 (V): CB 36.205 36.205 35.801 0.404 RESID 27 (V): H 8.266 8.266 7.854 0.412 RESID 28 (S): N 116.564 116.564 115.850 0.714 RESID 28 (S): HA 4.535 4.535 4.949 -0.414 RESID 28 (S): CA 54.880 54.880 55.349 -0.469 RESID 28 (S): CB 64.922 64.922 64.677 0.245 RESID 28 (S): H 8.302 8.302 8.324 -0.022 RESID 29 (P): HA 4.774 4.774 4.672 0.102 RESID 29 (P): C 176.324 176.324 176.144 0.180 RESID 29 (P): CA 62.543 62.543 62.563 -0.020 RESID 29 (P): CB 34.561 34.561 32.355 2.206 RESID 30 (T): N 113.418 113.418 112.146 1.272 RESID 30 (T): HA 3.830 3.830 4.307 -0.477 RESID 30 (T): C 174.556 174.556 174.020 0.536 RESID 30 (T): CA 62.846 62.846 61.932 0.914 RESID 30 (T): CB 69.384 69.384 69.731 -0.347 RESID 30 (T): H 8.492 8.492 8.199 0.293 RESID 31 (G): N 109.224 109.224 110.259 -1.035 RESID 31 (G): C 174.722 174.722 173.400 1.322 RESID 31 (G): CA 44.844 44.844 43.367 1.476 RESID 31 (G): H 8.054 8.054 8.134 -0.080 RESID 32 (I): N 128.549 128.549 122.720 5.829 RESID 32 (I): HA 3.959 3.959 3.971 -0.012 RESID 32 (I): CA 61.251 61.251 62.149 -0.898 RESID 32 (I): CB 39.665 39.665 37.851 1.814 RESID 32 (I): H 8.820 8.820 8.136 0.684 RESID 33 (P): HA 4.777 4.777 4.600 0.177 RESID 33 (P): C 177.878 177.878 177.257 0.621 RESID 33 (P): CA 63.110 63.110 62.489 0.621 RESID 33 (P): CB 32.793 32.793 32.162 0.631 RESID 34 (A): N 123.151 123.151 126.372 -3.221 RESID 34 (A): HA 3.722 3.722 4.046 -0.324 RESID 34 (A): C 179.547 179.547 179.464 0.083 RESID 34 (A): CA 54.835 54.835 54.840 -0.005 RESID 34 (A): CB 19.974 19.974 18.567 1.407 RESID 34 (A): H 7.973 7.973 8.859 -0.886 RESID 35 (E): N 116.421 116.421 117.210 -0.789 RESID 35 (E): HA 4.022 4.022 4.140 -0.118 RESID 35 (E): C 176.479 176.479 176.361 0.118 RESID 35 (E): CA 58.966 58.966 58.114 0.852 RESID 35 (E): CB 28.642 28.642 29.108 -0.466 RESID 35 (E): H 9.247 9.247 8.611 0.636 RESID 36 (D): N 118.097 118.097 118.823 -0.726 RESID 36 (D): HA 4.955 4.955 4.892 0.063 RESID 36 (D): C 176.823 176.823 176.662 0.161 RESID 36 (D): CA 54.568 54.568 53.744 0.824 RESID 36 (D): CB 40.971 40.971 40.539 0.432 RESID 36 (D): H 8.146 8.146 8.313 -0.167 RESID 37 (I): N 121.429 121.429 122.760 -1.331 RESID 37 (I): HA 3.636 3.636 3.964 -0.328 RESID 37 (I): CA 68.859 68.859 67.535 1.324 RESID 37 (I): CB 35.859 35.859 36.400 -0.541 RESID 37 (I): H 7.520 7.520 7.809 -0.289 RESID 38 (P): HA 4.183 4.183 4.402 -0.219 RESID 38 (P): C 179.052 179.052 176.984 2.068 RESID 38 (P): CA 65.906 65.906 64.571 1.335 RESID 38 (P): CB 31.030 31.030 31.041 -0.011 RESID 39 (R): N 115.064 115.064 116.896 -1.832 RESID 39 (R): HA 4.237 4.237 4.386 -0.149 RESID 39 (R): C 176.002 176.002 177.839 -1.837 RESID 39 (R): CA 57.362 57.362 57.887 -0.525 RESID 39 (R): CB 30.510 30.510 31.469 -0.959 RESID 39 (R): H 7.367 7.367 8.002 -0.635 RESID 40 (L): N 118.158 118.158 118.549 -0.391 RESID 40 (L): HA 4.080 4.080 4.368 -0.288 RESID 40 (L): C 177.804 177.804 177.076 0.728 RESID 40 (L): CA 55.770 55.770 55.463 0.307 RESID 40 (L): CB 42.782 42.782 41.865 0.917 RESID 40 (L): H 7.782 7.782 8.322 -0.540 RESID 41 (I): N 115.608 115.608 117.759 -2.151 RESID 41 (I): HA 3.345 3.345 3.772 -0.427 RESID 41 (I): C 178.078 178.078 176.351 1.727 RESID 41 (I): CA 62.606 62.606 63.261 -0.655 RESID 41 (I): CB 36.606 36.606 36.433 0.173 RESID 41 (I): H 6.799 6.799 7.528 -0.729 RESID 42 (S): N 121.395 121.395 118.678 2.717 RESID 42 (S): HA 3.991 3.991 4.096 -0.105 RESID 42 (S): C 173.816 173.816 173.762 0.054 RESID 42 (S): CA 62.348 62.348 59.797 2.551 RESID 42 (S): CB 62.947 62.947 63.318 -0.371 RESID 42 (S): H 9.328 9.328 8.933 0.395 RESID 43 (M): N 123.672 123.672 120.667 3.005 RESID 43 (M): HA 4.449 4.449 4.632 -0.183 RESID 43 (M): C 175.128 175.128 175.918 -0.790 RESID 43 (M): CA 57.119 57.119 55.231 1.888 RESID 43 (M): CB 32.831 32.831 33.434 -0.603 RESID 43 (M): H 8.806 8.806 8.022 0.784 RESID 44 (Q): N 118.463 118.463 122.965 -4.502 RESID 44 (Q): HA 5.256 5.256 4.699 0.557 RESID 44 (Q): C 177.035 177.035 175.711 1.324 RESID 44 (Q): CA 54.304 54.304 55.145 -0.841 RESID 44 (Q): CB 32.083 32.083 29.960 2.123 RESID 44 (Q): H 8.947 8.947 8.721 0.226 RESID 45 (V): N 111.238 111.238 114.860 -3.622 RESID 45 (V): HA 5.297 5.297 4.642 0.655 RESID 45 (V): C 177.962 177.962 175.394 2.568 RESID 45 (V): CA 59.950 59.950 59.234 0.716 RESID 45 (V): CB 33.437 33.437 33.588 -0.151 RESID 45 (V): H 7.564 7.564 8.099 -0.535 RESID 46 (N): N 118.782 118.782 121.558 -2.776 RESID 46 (N): HA 4.716 4.716 4.699 0.017 RESID 46 (N): C 174.812 174.812 174.341 0.471 RESID 46 (N): CA 51.680 51.680 52.763 -1.083 RESID 46 (N): CB 39.469 39.469 38.489 0.980 RESID 46 (N): H 8.556 8.556 8.424 0.132 RESID 47 (Q): N 112.810 112.810 116.583 -3.773 RESID 47 (Q): HA 4.549 4.549 4.262 0.287 RESID 47 (Q): C 172.365 172.365 173.888 -1.523 RESID 47 (Q): CA 53.013 53.013 55.001 -1.988 RESID 47 (Q): CB 32.841 32.841 32.095 0.746 RESID 47 (Q): H 7.663 7.663 7.604 0.059 RESID 48 (V): N 118.841 118.841 124.056 -5.215 RESID 48 (V): HA 4.184 4.184 3.969 0.215 RESID 48 (V): C 176.865 176.865 175.674 1.191 RESID 48 (V): CA 62.932 62.932 63.653 -0.721 RESID 48 (V): CB 31.788 31.788 31.603 0.185 RESID 48 (V): H 8.407 8.407 8.493 -0.086 RESID 49 (V): N 130.600 130.600 128.979 1.621 RESID 49 (V): HA 4.547 4.547 4.507 0.040 RESID 49 (V): CA 59.419 59.419 59.437 -0.018 RESID 49 (V): CB 33.236 33.236 33.433 -0.197 RESID 49 (V): H 9.165 9.165 9.018 0.147 RESID 50 (P): HA 4.227 4.227 4.499 -0.272 RESID 50 (P): C 176.512 176.512 176.146 0.366 RESID 50 (P): CA 62.220 62.220 61.641 0.579 RESID 50 (P): CB 32.282 32.282 32.541 -0.259 RESID 51 (M): N 123.146 123.146 119.573 3.573 RESID 51 (M): HA 3.322 3.322 3.974 -0.652 RESID 51 (M): C 176.953 176.953 177.737 -0.784 RESID 51 (M): CA 58.534 58.534 57.650 0.884 RESID 51 (M): CB 32.593 32.593 33.004 -0.411 RESID 51 (M): H 8.598 8.598 8.319 0.279 RESID 52 (G): N 114.707 114.707 114.524 0.183 RESID 52 (G): C 173.693 173.693 174.237 -0.544 RESID 52 (G): CA 45.046 45.046 45.618 -0.572 RESID 52 (G): H 8.852 8.852 9.107 -0.255 RESID 53 (T): N 119.372 119.372 120.157 -0.785 RESID 53 (T): HA 4.143 4.143 4.338 -0.195 RESID 53 (T): C 173.482 173.482 174.582 -1.100 RESID 53 (T): CA 63.363 63.363 61.961 1.402 RESID 53 (T): CB 69.448 69.448 69.178 0.270 RESID 53 (T): H 7.706 7.706 7.711 -0.005 RESID 54 (T): N 125.168 125.168 123.357 1.811 RESID 54 (T): HA 4.137 4.137 4.164 -0.027 RESID 54 (T): C 173.018 173.018 174.056 -1.038 RESID 54 (T): CA 63.314 63.314 64.288 -0.974 RESID 54 (T): CB 68.846 68.846 69.395 -0.549 RESID 54 (T): H 8.914 8.914 8.642 0.272 RESID 55 (L): N 131.166 131.166 126.921 4.245 RESID 55 (L): HA 4.298 4.298 4.503 -0.205 RESID 55 (L): C 174.234 174.234 175.575 -1.341 RESID 55 (L): CA 55.132 55.132 53.999 1.133 RESID 55 (L): CB 42.317 42.317 43.767 -1.450 RESID 55 (L): H 9.006 9.006 8.904 0.102 RESID 56 (M): N 126.627 126.627 122.993 3.634 RESID 56 (M): HA 5.043 5.043 4.890 0.153 RESID 56 (M): CA 51.058 51.058 52.355 -1.297 RESID 56 (M): CB 31.593 31.593 32.892 -1.299 RESID 56 (M): H 8.028 8.028 8.506 -0.478 RESID 57 (P): HA 3.695 3.695 3.462 0.233 RESID 57 (P): C 176.780 176.780 176.170 0.610 RESID 57 (P): CA 66.142 66.142 64.231 1.911 RESID 57 (P): CB 32.795 32.795 31.258 1.537 RESID 58 (D): N 110.360 110.360 113.925 -3.565 RESID 58 (D): HA 4.436 4.436 4.604 -0.168 RESID 58 (D): C 176.945 176.945 175.953 0.992 RESID 58 (D): CA 54.660 54.660 54.528 0.132 RESID 58 (D): CB 39.716 39.716 40.145 -0.429 RESID 58 (D): H 8.036 8.036 8.588 -0.552 RESID 59 (M): N 116.951 116.951 118.230 -1.279 RESID 59 (M): HA 4.642 4.642 4.799 -0.157 RESID 59 (M): C 174.817 174.817 174.547 0.270 RESID 59 (M): CA 56.757 56.757 55.580 1.177 RESID 59 (M): CB 33.587 33.587 34.465 -0.877 RESID 59 (M): H 8.066 8.066 7.343 0.723 RESID 60 (V): N 117.470 117.470 120.177 -2.707 RESID 60 (V): HA 4.351 4.351 4.501 -0.150 RESID 60 (V): C 176.067 176.067 175.560 0.507 RESID 60 (V): CA 61.229 61.229 59.633 1.596 RESID 60 (V): CB 33.146 33.146 34.193 -1.047 RESID 60 (V): H 7.109 7.109 7.232 -0.123 RESID 61 (K): N 128.839 128.839 128.092 0.747 RESID 61 (K): HA 4.122 4.122 4.452 -0.330 RESID 61 (K): C 177.652 177.652 176.977 0.675 RESID 61 (K): CA 58.146 58.146 55.921 2.225 RESID 61 (K): CB 32.336 32.336 32.599 -0.263 RESID 61 (K): H 9.069 9.069 8.312 0.757 RESID 62 (G): N 113.363 113.363 109.228 4.135 RESID 62 (G): C 174.621 174.621 174.500 0.121 RESID 62 (G): CA 45.506 45.506 46.266 -0.760 RESID 62 (G): H 9.094 9.094 8.669 0.425 RESID 63 (Y): N 120.959 120.959 119.500 1.459 RESID 63 (Y): HA 3.971 3.971 4.479 -0.508 RESID 63 (Y): C 174.228 174.228 174.746 -0.518 RESID 63 (Y): CA 60.374 60.374 58.245 2.129 RESID 63 (Y): CB 39.040 39.040 39.898 -0.858 RESID 63 (Y): H 7.564 7.564 7.412 0.152 RESID 64 (A): N 129.533 129.533 122.951 6.582 RESID 64 (A): HA 4.425 4.425 4.541 -0.116 RESID 64 (A): CA 49.480 49.480 50.827 -1.347 RESID 64 (A): CB 19.620 19.620 19.143 0.477 RESID 64 (A): H 7.546 7.546 6.686 0.860 RESID 65 (P): HA 4.250 4.250 4.511 -0.261 RESID 65 (P): C 175.380 175.380 176.911 -1.531 RESID 65 (P): CA 62.712 62.712 62.300 0.412 RESID 65 (P): CB 32.210 32.210 32.399 -0.189 N HA C CA CB H RESID 2 (Q): -2.936 -0.117 0.931 0.489 0.148 0.073 RESID 3 (E): -3.180 -0.191 1.899 0.872 1.371 0.157 RESID 4 (S): -2.429 0.282 -2.547 -0.166 1.593 0.743 RESID 5 (V): -1.365 -0.317 -1.447 -0.889 -0.022 -0.320 RESID 6 (V): -1.024 0.239 0.190 -1.139 1.440 -0.045 RESID 7 (A): -2.923 0.266 0.732 0.547 0.336 0.282 RESID 8 (A): 2.279 0.041 -2.090 -1.675 0.089 0.970 RESID 9 (Q): -1.405 0.104 -2.012 -1.137 1.927 0.232 RESID 10 (L): -1.634 0.338 1.497 -0.037 -1.156 -0.037 RESID 11 (I): 5.386 0.018 ----- 1.443 -1.701 0.517 RESID 12 (P): ----- -0.080 0.282 0.196 0.379 ----- RESID 13 (I): 2.703 -0.440 -2.936 1.502 -0.141 -0.175 RESID 14 (N): -7.009 0.136 0.200 0.799 -0.018 -1.919 RESID 15 (T): 1.349 -0.482 -0.794 2.437 -0.311 -0.240 RESID 16 (A): -3.869 0.180 -0.112 -1.609 0.365 -0.253 RESID 17 (L): -0.313 0.270 2.299 0.218 -0.034 0.924 RESID 18 (T): 0.025 0.196 0.421 -1.718 0.211 0.026 RESID 19 (L): -1.763 -0.560 3.238 2.178 0.190 0.280 RESID 20 (V): -0.563 -0.067 1.375 0.920 -0.093 -0.076 RESID 21 (M): -1.034 -0.663 0.430 2.230 -1.734 -0.428 RESID 22 (M): -0.009 0.085 -0.636 0.785 0.234 0.314 RESID 23 (T): 4.864 0.069 0.012 -2.293 -0.765 0.793 RESID 24 (T): -2.150 0.492 0.345 -1.716 -0.035 -0.180 RESID 25 (R): -4.649 0.152 1.103 -0.774 2.379 0.333 RESID 26 (V): 0.372 -0.034 -1.590 1.323 0.002 0.713 RESID 27 (V): 0.901 0.104 0.720 -0.441 0.404 0.412 RESID 28 (S): 0.714 -0.414 ----- -0.469 0.245 -0.022 RESID 29 (P): ----- 0.102 0.180 -0.020 2.206 ----- RESID 30 (T): 1.272 -0.477 0.536 0.914 -0.347 0.293 RESID 31 (G): -1.035 ----- 1.322 1.476 ----- -0.080 RESID 32 (I): 5.829 -0.012 ----- -0.898 1.814 0.684 RESID 33 (P): ----- 0.177 0.621 0.621 0.631 ----- RESID 34 (A): -3.221 -0.324 0.083 -0.005 1.407 -0.886 RESID 35 (E): -0.789 -0.118 0.118 0.852 -0.466 0.636 RESID 36 (D): -0.726 0.063 0.161 0.824 0.432 -0.167 RESID 37 (I): -1.331 -0.328 ----- 1.324 -0.541 -0.289 RESID 38 (P): ----- -0.219 2.068 1.335 -0.011 ----- RESID 39 (R): -1.832 -0.149 -1.837 -0.525 -0.959 -0.635 RESID 40 (L): -0.391 -0.288 0.728 0.307 0.917 -0.540 RESID 41 (I): -2.151 -0.427 1.727 -0.655 0.173 -0.729 RESID 42 (S): 2.717 -0.105 0.054 2.551 -0.371 0.395 RESID 43 (M): 3.005 -0.183 -0.790 1.888 -0.603 0.784 RESID 44 (Q): -4.502 0.557 1.324 -0.841 2.123 0.226 RESID 45 (V): -3.622 0.655 2.568 0.716 -0.151 -0.535 RESID 46 (N): -2.776 0.017 0.471 -1.083 0.980 0.132 RESID 47 (Q): -3.773 0.287 -1.523 -1.988 0.746 0.059 RESID 48 (V): -5.215 0.215 1.191 -0.721 0.185 -0.086 RESID 49 (V): 1.621 0.040 ----- -0.018 -0.197 0.147 RESID 50 (P): ----- -0.272 0.366 0.579 -0.259 ----- RESID 51 (M): 3.573 -0.652 -0.784 0.884 -0.411 0.279 RESID 52 (G): 0.183 ----- -0.544 -0.572 ----- -0.255 RESID 53 (T): -0.785 -0.195 -1.100 1.402 0.270 -0.005 RESID 54 (T): 1.811 -0.027 -1.038 -0.974 -0.549 0.272 RESID 55 (L): 4.245 -0.205 -1.341 1.133 -1.450 0.102 RESID 56 (M): 3.634 0.153 ----- -1.297 -1.299 -0.478 RESID 57 (P): ----- 0.233 0.610 1.911 1.537 ----- RESID 58 (D): -3.565 -0.168 0.992 0.132 -0.429 -0.552 RESID 59 (M): -1.279 -0.157 0.270 1.177 -0.877 0.723 RESID 60 (V): -2.707 -0.150 0.507 1.596 -1.047 -0.123 RESID 61 (K): 0.747 -0.330 0.675 2.225 -0.263 0.757 RESID 62 (G): 4.135 ----- 0.121 -0.760 ----- 0.425 RESID 63 (Y): 1.459 -0.508 -0.518 2.129 -0.858 0.152 RESID 64 (A): 6.582 -0.116 ----- -1.347 0.477 0.860 RESID 65 (P): ----- -0.261 -1.531 0.412 -0.189 ----- DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 57 Average Difference: 0.325 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 68 Average Difference: 0.049 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 58 Average Difference: -0.123 +/- 1.271 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 65 Average Difference: -0.252 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 62 Average Difference: -0.119 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 57 Average Difference: -0.081 +/- 0.521 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (N): HA 4.703 4.703 4.887 -0.184 RESID 1 (N): C 174.258 174.258 174.211 0.047 RESID 1 (N): CA 53.192 53.192 53.265 -0.073 RESID 1 (N): CB 38.954 38.954 39.618 -0.664 RESID 2 (Q): N 120.041 120.041 123.534 -3.493 RESID 2 (Q): HA 4.323 4.323 4.190 0.133 RESID 2 (Q): C 176.004 176.004 175.337 0.667 RESID 2 (Q): CA 55.835 55.835 55.980 -0.145 RESID 2 (Q): CB 29.640 29.640 29.184 0.456 RESID 2 (Q): H 8.597 8.597 8.545 0.052 RESID 3 (E): N 124.166 124.166 126.766 -2.600 RESID 3 (E): HA 4.294 4.294 4.539 -0.245 RESID 3 (E): C 177.305 177.305 175.352 1.953 RESID 3 (E): CA 56.597 56.597 55.412 1.185 RESID 3 (E): CB 32.196 32.196 31.408 0.788 RESID 3 (E): H 9.025 9.025 8.719 0.306 RESID 4 (S): N 118.222 118.222 120.278 -2.056 RESID 4 (S): HA 5.412 5.412 5.093 0.319 RESID 4 (S): C 171.713 171.713 174.107 -2.394 RESID 4 (S): CA 57.271 57.271 57.819 -0.548 RESID 4 (S): CB 66.319 66.319 65.194 1.125 RESID 4 (S): H 8.925 8.925 8.189 0.736 RESID 5 (V): N 122.304 122.304 123.902 -1.598 RESID 5 (V): HA 4.156 4.156 4.275 -0.119 RESID 5 (V): C 174.325 174.325 175.639 -1.314 RESID 5 (V): CA 63.408 63.408 63.832 -0.424 RESID 5 (V): CB 31.916 31.916 32.105 -0.189 RESID 5 (V): H 8.506 8.506 8.749 -0.243 RESID 6 (V): N 126.068 126.068 125.932 0.136 RESID 6 (V): HA 4.512 4.512 4.301 0.211 RESID 6 (V): C 174.958 174.958 174.919 0.039 RESID 6 (V): CA 59.365 59.365 60.234 -0.869 RESID 6 (V): CB 36.189 36.189 35.395 0.793 RESID 6 (V): H 8.637 8.637 7.726 0.911 RESID 7 (A): N 126.887 126.887 129.118 -2.231 RESID 7 (A): HA 4.441 4.441 4.295 0.146 RESID 7 (A): C 178.642 178.642 177.888 0.754 RESID 7 (A): CA 53.079 53.079 52.623 0.456 RESID 7 (A): CB 19.055 19.055 18.696 0.359 RESID 7 (A): H 8.318 8.318 8.259 0.059 RESID 8 (A): N 129.962 129.962 127.756 2.206 RESID 8 (A): HA 4.162 4.162 4.118 0.044 RESID 8 (A): C 174.975 174.975 177.069 -2.094 RESID 8 (A): CA 52.229 52.229 53.921 -1.692 RESID 8 (A): CB 19.350 19.350 19.282 0.068 RESID 8 (A): H 9.248 9.248 8.220 1.028 RESID 9 (Q): N 111.285 111.285 112.505 -1.220 RESID 9 (Q): HA 4.510 4.510 4.405 0.105 RESID 9 (Q): C 172.373 172.373 174.262 -1.889 RESID 9 (Q): CA 52.613 52.613 53.679 -1.066 RESID 9 (Q): CB 32.673 32.673 30.637 2.037 RESID 9 (Q): H 7.709 7.709 7.458 0.251 RESID 10 (L): N 120.553 120.553 122.246 -1.693 RESID 10 (L): HA 4.541 4.541 4.281 0.260 RESID 10 (L): C 177.120 177.120 175.551 1.569 RESID 10 (L): CA 56.329 56.329 56.081 0.248 RESID 10 (L): CB 41.176 41.176 42.099 -0.923 RESID 10 (L): H 8.501 8.501 8.491 0.010 RESID 11 (I): N 132.775 132.775 128.670 4.105 RESID 11 (I): HA 4.604 4.604 4.609 -0.005 RESID 11 (I): CA 59.247 59.247 57.739 1.508 RESID 11 (I): CB 39.630 39.630 40.395 -0.765 RESID 11 (I): H 9.329 9.329 8.944 0.385 RESID 12 (P): HA 4.392 4.392 4.444 -0.052 RESID 12 (P): C 176.644 176.644 176.245 0.399 RESID 12 (P): CA 61.904 61.904 61.732 0.172 RESID 12 (P): CB 32.576 32.576 32.209 0.367 RESID 13 (I): N 121.774 121.774 119.295 2.479 RESID 13 (I): HA 3.380 3.380 3.681 -0.301 RESID 13 (I): C 173.621 173.621 176.679 -3.058 RESID 13 (I): CA 63.705 63.705 62.291 1.414 RESID 13 (I): CB 38.836 38.836 38.900 -0.064 RESID 13 (I): H 7.938 7.938 8.067 -0.129 RESID 14 (N): N 117.013 117.013 123.187 -6.174 RESID 14 (N): HA 4.565 4.565 4.431 0.134 RESID 14 (N): C 173.943 173.943 173.833 0.110 RESID 14 (N): CA 55.344 55.344 55.027 0.317 RESID 14 (N): CB 37.014 37.014 37.467 -0.453 RESID 14 (N): H 7.240 7.240 9.130 -1.890 RESID 15 (T): N 116.580 116.580 115.767 0.813 RESID 15 (T): HA 3.966 3.966 4.433 -0.467 RESID 15 (T): C 172.956 172.956 173.599 -0.643 RESID 15 (T): CA 64.332 64.332 61.218 3.114 RESID 15 (T): CB 69.532 69.532 69.388 0.144 RESID 15 (T): H 7.313 7.313 7.425 -0.112 RESID 16 (A): N 128.035 128.035 130.988 -2.953 RESID 16 (A): HA 4.246 4.246 4.212 0.034 RESID 16 (A): C 176.643 176.643 177.097 -0.454 RESID 16 (A): CA 50.750 50.750 52.160 -1.411 RESID 16 (A): CB 18.653 18.653 18.567 0.086 RESID 16 (A): H 8.545 8.545 8.707 -0.162 RESID 17 (L): N 125.094 125.094 126.848 -1.754 RESID 17 (L): HA 4.505 4.505 4.280 0.225 RESID 17 (L): C 178.848 178.848 177.169 1.679 RESID 17 (L): CA 56.127 56.127 55.646 0.481 RESID 17 (L): CB 42.573 42.573 42.569 0.004 RESID 17 (L): H 9.114 9.114 8.413 0.701 RESID 18 (T): N 113.568 113.568 111.913 1.655 RESID 18 (T): HA 4.623 4.623 4.560 0.063 RESID 18 (T): C 175.028 175.028 175.081 -0.053 RESID 18 (T): CA 58.935 58.935 60.152 -1.217 RESID 18 (T): CB 71.185 71.185 70.909 0.276 RESID 18 (T): H 7.980 7.980 8.069 -0.089 RESID 19 (L): N 121.118 121.118 121.667 -0.549 RESID 19 (L): HA 3.817 3.817 4.290 -0.473 RESID 19 (L): C 179.309 179.309 176.541 2.768 RESID 19 (L): CA 58.710 58.710 56.670 2.040 RESID 19 (L): CB 42.213 42.213 41.781 0.432 RESID 19 (L): H 8.882 8.882 8.544 0.338 RESID 20 (V): N 110.454 110.454 110.828 -0.374 RESID 20 (V): HA 4.021 4.021 4.111 -0.090 RESID 20 (V): C 176.778 176.778 175.699 1.079 RESID 20 (V): CA 63.377 63.377 62.986 0.391 RESID 20 (V): CB 31.558 31.558 31.680 -0.122 RESID 20 (V): H 7.528 7.528 7.746 -0.218 RESID 21 (M): N 116.848 116.848 117.800 -0.952 RESID 21 (M): HA 3.940 3.940 4.606 -0.666 RESID 21 (M): C 175.514 175.514 175.167 0.347 RESID 21 (M): CA 57.965 57.965 55.780 2.185 RESID 21 (M): CB 32.889 32.889 34.925 -2.036 RESID 21 (M): H 7.518 7.518 8.042 -0.524 RESID 22 (M): N 116.986 116.986 117.461 -0.475 RESID 22 (M): HA 4.893 4.893 4.885 0.008 RESID 22 (M): C 173.981 173.981 174.705 -0.724 RESID 22 (M): CA 55.373 55.373 54.767 0.606 RESID 22 (M): CB 37.383 37.383 37.191 0.192 RESID 22 (M): H 7.709 7.709 7.462 0.247 RESID 23 (T): N 118.163 118.163 113.463 4.700 RESID 23 (T): HA 4.788 4.788 4.596 0.192 RESID 23 (T): C 172.307 172.307 172.416 -0.109 RESID 23 (T): CA 58.678 58.678 60.643 -1.965 RESID 23 (T): CB 69.836 69.836 70.014 -0.178 RESID 23 (T): H 9.041 9.041 8.200 0.841 RESID 24 (T): N 111.374 111.374 112.666 -1.292 RESID 24 (T): HA 5.691 5.691 5.074 0.617 RESID 24 (T): C 174.035 174.035 173.374 0.661 RESID 24 (T): CA 58.843 58.843 60.300 -1.457 RESID 24 (T): CB 71.456 71.456 71.325 0.131 RESID 24 (T): H 8.139 8.139 8.237 -0.098 RESID 25 (R): N 119.402 119.402 122.576 -3.174 RESID 25 (R): HA 4.575 4.575 4.396 0.179 RESID 25 (R): C 174.979 174.979 173.657 1.322 RESID 25 (R): CA 55.085 55.085 55.546 -0.461 RESID 25 (R): CB 35.806 35.806 33.471 2.335 RESID 25 (R): H 8.626 8.626 8.293 0.333 RESID 26 (V): N 124.668 124.668 124.916 -0.248 RESID 26 (V): HA 4.132 4.132 4.065 0.067 RESID 26 (V): C 174.893 174.893 176.281 -1.388 RESID 26 (V): CA 64.085 64.085 62.523 1.562 RESID 26 (V): CB 30.450 30.450 30.117 0.333 RESID 26 (V): H 9.050 9.050 8.379 0.671 RESID 27 (V): N 123.136 123.136 122.011 1.125 RESID 27 (V): HA 4.649 4.649 4.608 0.041 RESID 27 (V): C 174.747 174.747 174.008 0.739 RESID 27 (V): CA 59.232 59.232 59.443 -0.211 RESID 27 (V): CB 36.205 36.205 35.119 1.086 RESID 27 (V): H 8.266 8.266 7.830 0.436 RESID 28 (S): N 116.564 116.564 116.553 0.011 RESID 28 (S): HA 4.535 4.535 4.950 -0.415 RESID 28 (S): CA 54.880 54.880 55.950 -1.071 RESID 28 (S): CB 64.922 64.922 64.882 0.040 RESID 28 (S): H 8.302 8.302 8.285 0.017 RESID 29 (P): HA 4.774 4.774 4.716 0.058 RESID 29 (P): C 176.324 176.324 175.803 0.521 RESID 29 (P): CA 62.543 62.543 62.444 0.099 RESID 29 (P): CB 34.561 34.561 32.684 1.877 RESID 30 (T): N 113.418 113.418 112.060 1.358 RESID 30 (T): HA 3.830 3.830 4.336 -0.506 RESID 30 (T): C 174.556 174.556 174.124 0.432 RESID 30 (T): CA 62.846 62.846 61.795 1.051 RESID 30 (T): CB 69.384 69.384 69.709 -0.325 RESID 30 (T): H 8.492 8.492 8.211 0.281 RESID 31 (G): N 109.224 109.224 109.566 -0.342 RESID 31 (G): C 174.722 174.722 173.452 1.270 RESID 31 (G): CA 44.844 44.844 43.492 1.352 RESID 31 (G): H 8.054 8.054 8.086 -0.032 RESID 32 (I): N 128.549 128.549 122.671 5.878 RESID 32 (I): HA 3.959 3.959 4.029 -0.070 RESID 32 (I): CA 61.251 61.251 62.018 -0.767 RESID 32 (I): CB 39.665 39.665 37.574 2.091 RESID 32 (I): H 8.820 8.820 8.244 0.576 RESID 33 (P): HA 4.777 4.777 4.585 0.192 RESID 33 (P): C 177.878 177.878 177.283 0.595 RESID 33 (P): CA 63.110 63.110 62.450 0.660 RESID 33 (P): CB 32.793 32.793 32.144 0.649 RESID 34 (A): N 123.151 123.151 125.719 -2.568 RESID 34 (A): HA 3.722 3.722 4.080 -0.358 RESID 34 (A): C 179.547 179.547 179.645 -0.098 RESID 34 (A): CA 54.835 54.835 54.708 0.127 RESID 34 (A): CB 19.974 19.974 18.725 1.249 RESID 34 (A): H 7.973 7.973 8.709 -0.736 RESID 35 (E): N 116.421 116.421 117.322 -0.901 RESID 35 (E): HA 4.022 4.022 4.124 -0.102 RESID 35 (E): C 176.479 176.479 176.418 0.061 RESID 35 (E): CA 58.966 58.966 58.167 0.799 RESID 35 (E): CB 28.642 28.642 29.098 -0.456 RESID 35 (E): H 9.247 9.247 8.613 0.634 RESID 36 (D): N 118.097 118.097 118.822 -0.725 RESID 36 (D): HA 4.955 4.955 4.871 0.084 RESID 36 (D): C 176.823 176.823 176.720 0.103 RESID 36 (D): CA 54.568 54.568 53.773 0.795 RESID 36 (D): CB 40.971 40.971 40.425 0.546 RESID 36 (D): H 8.146 8.146 8.279 -0.133 RESID 37 (I): N 121.429 121.429 122.727 -1.298 RESID 37 (I): HA 3.636 3.636 3.936 -0.300 RESID 37 (I): CA 68.859 68.859 67.570 1.289 RESID 37 (I): CB 35.859 35.859 36.340 -0.481 RESID 37 (I): H 7.520 7.520 7.945 -0.425 RESID 38 (P): HA 4.183 4.183 4.389 -0.206 RESID 38 (P): C 179.052 179.052 177.301 1.751 RESID 38 (P): CA 65.906 65.906 64.341 1.565 RESID 38 (P): CB 31.030 31.030 30.967 0.063 RESID 39 (R): N 115.064 115.064 117.303 -2.239 RESID 39 (R): HA 4.237 4.237 4.270 -0.033 RESID 39 (R): C 176.002 176.002 177.925 -1.923 RESID 39 (R): CA 57.362 57.362 57.982 -0.620 RESID 39 (R): CB 30.510 30.510 30.604 -0.094 RESID 39 (R): H 7.367 7.367 7.930 -0.563 RESID 40 (L): N 118.158 118.158 118.152 0.006 RESID 40 (L): HA 4.080 4.080 4.393 -0.313 RESID 40 (L): C 177.804 177.804 177.071 0.733 RESID 40 (L): CA 55.770 55.770 55.391 0.379 RESID 40 (L): CB 42.782 42.782 42.053 0.729 RESID 40 (L): H 7.782 7.782 8.295 -0.513 RESID 41 (I): N 115.608 115.608 118.330 -2.722 RESID 41 (I): HA 3.345 3.345 3.749 -0.404 RESID 41 (I): C 178.078 178.078 175.975 2.103 RESID 41 (I): CA 62.606 62.606 63.550 -0.944 RESID 41 (I): CB 36.606 36.606 36.617 -0.011 RESID 41 (I): H 6.799 6.799 7.532 -0.733 RESID 42 (S): N 121.395 121.395 116.189 5.206 RESID 42 (S): HA 3.991 3.991 4.075 -0.084 RESID 42 (S): C 173.816 173.816 173.828 -0.012 RESID 42 (S): CA 62.348 62.348 59.912 2.436 RESID 42 (S): CB 62.947 62.947 62.880 0.067 RESID 42 (S): H 9.328 9.328 8.899 0.429 RESID 43 (M): N 123.672 123.672 121.515 2.157 RESID 43 (M): HA 4.449 4.449 4.636 -0.187 RESID 43 (M): C 175.128 175.128 175.980 -0.852 RESID 43 (M): CA 57.119 57.119 55.005 2.114 RESID 43 (M): CB 32.831 32.831 33.404 -0.573 RESID 43 (M): H 8.806 8.806 8.034 0.772 RESID 44 (Q): N 118.463 118.463 123.349 -4.886 RESID 44 (Q): HA 5.256 5.256 4.666 0.590 RESID 44 (Q): C 177.035 177.035 175.698 1.337 RESID 44 (Q): CA 54.304 54.304 55.469 -1.165 RESID 44 (Q): CB 32.083 32.083 29.820 2.263 RESID 44 (Q): H 8.947 8.947 8.753 0.194 RESID 45 (V): N 111.238 111.238 113.956 -2.718 RESID 45 (V): HA 5.297 5.297 4.610 0.687 RESID 45 (V): C 177.962 177.962 175.287 2.675 RESID 45 (V): CA 59.950 59.950 59.014 0.936 RESID 45 (V): CB 33.437 33.437 34.045 -0.608 RESID 45 (V): H 7.564 7.564 8.034 -0.470 RESID 46 (N): N 118.782 118.782 121.175 -2.393 RESID 46 (N): HA 4.716 4.716 4.677 0.039 RESID 46 (N): C 174.812 174.812 174.377 0.435 RESID 46 (N): CA 51.680 51.680 52.852 -1.172 RESID 46 (N): CB 39.469 39.469 38.400 1.069 RESID 46 (N): H 8.556 8.556 8.205 0.351 RESID 47 (Q): N 112.810 112.810 116.628 -3.818 RESID 47 (Q): HA 4.549 4.549 4.256 0.293 RESID 47 (Q): C 172.365 172.365 173.898 -1.533 RESID 47 (Q): CA 53.013 53.013 54.994 -1.981 RESID 47 (Q): CB 32.841 32.841 31.979 0.862 RESID 47 (Q): H 7.663 7.663 7.580 0.083 RESID 48 (V): N 118.841 118.841 124.210 -5.369 RESID 48 (V): HA 4.184 4.184 3.952 0.232 RESID 48 (V): C 176.865 176.865 175.609 1.256 RESID 48 (V): CA 62.932 62.932 63.773 -0.841 RESID 48 (V): CB 31.788 31.788 31.592 0.196 RESID 48 (V): H 8.407 8.407 8.485 -0.078 RESID 49 (V): N 130.600 130.600 128.968 1.632 RESID 49 (V): HA 4.547 4.547 4.539 0.008 RESID 49 (V): CA 59.419 59.419 59.096 0.323 RESID 49 (V): CB 33.236 33.236 33.436 -0.200 RESID 49 (V): H 9.165 9.165 9.108 0.057 RESID 50 (P): HA 4.227 4.227 4.482 -0.255 RESID 50 (P): C 176.512 176.512 176.162 0.350 RESID 50 (P): CA 62.220 62.220 61.591 0.629 RESID 50 (P): CB 32.282 32.282 32.516 -0.234 RESID 51 (M): N 123.146 123.146 118.880 4.266 RESID 51 (M): HA 3.322 3.322 4.060 -0.738 RESID 51 (M): C 176.953 176.953 177.858 -0.905 RESID 51 (M): CA 58.534 58.534 57.636 0.898 RESID 51 (M): CB 32.593 32.593 33.115 -0.522 RESID 51 (M): H 8.598 8.598 8.285 0.313 RESID 52 (G): N 114.707 114.707 113.481 1.226 RESID 52 (G): C 173.693 173.693 174.512 -0.819 RESID 52 (G): CA 45.046 45.046 45.739 -0.693 RESID 52 (G): H 8.852 8.852 9.077 -0.225 RESID 53 (T): N 119.372 119.372 120.547 -1.175 RESID 53 (T): HA 4.143 4.143 4.345 -0.202 RESID 53 (T): C 173.482 173.482 174.524 -1.042 RESID 53 (T): CA 63.363 63.363 62.890 0.473 RESID 53 (T): CB 69.448 69.448 69.059 0.389 RESID 53 (T): H 7.706 7.706 7.674 0.032 RESID 54 (T): N 125.168 125.168 123.449 1.719 RESID 54 (T): HA 4.137 4.137 4.040 0.097 RESID 54 (T): C 173.018 173.018 174.071 -1.053 RESID 54 (T): CA 63.314 63.314 64.607 -1.293 RESID 54 (T): CB 68.846 68.846 69.338 -0.492 RESID 54 (T): H 8.914 8.914 8.691 0.223 RESID 55 (L): N 131.166 131.166 126.549 4.617 RESID 55 (L): HA 4.298 4.298 4.503 -0.205 RESID 55 (L): C 174.234 174.234 175.549 -1.315 RESID 55 (L): CA 55.132 55.132 53.671 1.461 RESID 55 (L): CB 42.317 42.317 42.192 0.125 RESID 55 (L): H 9.006 9.006 8.896 0.110 RESID 56 (M): N 126.627 126.627 124.291 2.336 RESID 56 (M): HA 5.043 5.043 4.880 0.163 RESID 56 (M): CA 51.058 51.058 52.445 -1.387 RESID 56 (M): CB 31.593 31.593 32.940 -1.347 RESID 56 (M): H 8.028 8.028 8.722 -0.694 RESID 57 (P): HA 3.695 3.695 3.497 0.198 RESID 57 (P): C 176.780 176.780 176.243 0.537 RESID 57 (P): CA 66.142 66.142 64.232 1.910 RESID 57 (P): CB 32.795 32.795 31.055 1.740 RESID 58 (D): N 110.360 110.360 114.506 -4.146 RESID 58 (D): HA 4.436 4.436 4.608 -0.172 RESID 58 (D): C 176.945 176.945 176.221 0.724 RESID 58 (D): CA 54.660 54.660 54.600 0.060 RESID 58 (D): CB 39.716 39.716 40.268 -0.552 RESID 58 (D): H 8.036 8.036 8.549 -0.513 RESID 59 (M): N 116.951 116.951 118.415 -1.464 RESID 59 (M): HA 4.642 4.642 4.869 -0.227 RESID 59 (M): C 174.817 174.817 174.562 0.255 RESID 59 (M): CA 56.757 56.757 55.301 1.456 RESID 59 (M): CB 33.587 33.587 34.207 -0.620 RESID 59 (M): H 8.066 8.066 7.243 0.823 RESID 60 (V): N 117.470 117.470 119.757 -2.287 RESID 60 (V): HA 4.351 4.351 4.411 -0.060 RESID 60 (V): C 176.067 176.067 175.469 0.598 RESID 60 (V): CA 61.229 61.229 59.465 1.764 RESID 60 (V): CB 33.146 33.146 34.124 -0.978 RESID 60 (V): H 7.109 7.109 7.286 -0.177 RESID 61 (K): N 128.839 128.839 128.590 0.249 RESID 61 (K): HA 4.122 4.122 4.413 -0.291 RESID 61 (K): C 177.652 177.652 177.044 0.608 RESID 61 (K): CA 58.146 58.146 56.230 1.915 RESID 61 (K): CB 32.336 32.336 32.627 -0.291 RESID 61 (K): H 9.069 9.069 8.151 0.918 RESID 62 (G): N 113.363 113.363 109.100 4.263 RESID 62 (G): C 174.621 174.621 174.475 0.146 RESID 62 (G): CA 45.506 45.506 46.270 -0.764 RESID 62 (G): H 9.094 9.094 8.675 0.419 RESID 63 (Y): N 120.959 120.959 119.428 1.531 RESID 63 (Y): HA 3.971 3.971 4.485 -0.514 RESID 63 (Y): C 174.228 174.228 174.695 -0.467 RESID 63 (Y): CA 60.374 60.374 58.234 2.140 RESID 63 (Y): CB 39.040 39.040 39.897 -0.857 RESID 63 (Y): H 7.564 7.564 7.372 0.192 RESID 64 (A): N 129.533 129.533 122.846 6.687 RESID 64 (A): HA 4.425 4.425 4.514 -0.089 RESID 64 (A): CA 49.480 49.480 50.782 -1.302 RESID 64 (A): CB 19.620 19.620 19.175 0.445 RESID 64 (A): H 7.546 7.546 6.633 0.913 RESID 65 (P): HA 4.250 4.250 4.504 -0.254 RESID 65 (P): C 175.380 175.380 176.732 -1.352 RESID 65 (P): CA 62.712 62.712 62.319 0.393 RESID 65 (P): CB 32.210 32.210 32.458 -0.248 N HA C CA CB H RESID 2 (Q): -3.493 0.133 0.667 -0.145 0.456 0.052 RESID 3 (E): -2.600 -0.245 1.953 1.185 0.788 0.306 RESID 4 (S): -2.056 0.319 -2.394 -0.548 1.125 0.736 RESID 5 (V): -1.598 -0.119 -1.314 -0.424 -0.189 -0.243 RESID 6 (V): 0.136 0.211 0.039 -0.869 0.793 0.911 RESID 7 (A): -2.231 0.146 0.754 0.456 0.359 0.059 RESID 8 (A): 2.206 0.044 -2.094 -1.692 0.068 1.028 RESID 9 (Q): -1.220 0.105 -1.889 -1.066 2.037 0.251 RESID 10 (L): -1.693 0.260 1.569 0.248 -0.923 0.010 RESID 11 (I): 4.105 -0.005 ----- 1.508 -0.765 0.385 RESID 12 (P): ----- -0.052 0.399 0.172 0.367 ----- RESID 13 (I): 2.479 -0.301 -3.058 1.414 -0.064 -0.129 RESID 14 (N): -6.174 0.134 0.110 0.317 -0.453 -1.890 RESID 15 (T): 0.813 -0.467 -0.643 3.114 0.144 -0.112 RESID 16 (A): -2.953 0.034 -0.454 -1.411 0.086 -0.162 RESID 17 (L): -1.754 0.225 1.679 0.481 0.004 0.701 RESID 18 (T): 1.655 0.063 -0.053 -1.217 0.276 -0.089 RESID 19 (L): -0.549 -0.473 2.768 2.040 0.432 0.338 RESID 20 (V): -0.374 -0.090 1.079 0.391 -0.122 -0.218 RESID 21 (M): -0.952 -0.666 0.347 2.185 -2.036 -0.524 RESID 22 (M): -0.475 0.008 -0.724 0.606 0.192 0.247 RESID 23 (T): 4.700 0.192 -0.109 -1.965 -0.178 0.841 RESID 24 (T): -1.292 0.617 0.661 -1.457 0.131 -0.098 RESID 25 (R): -3.174 0.179 1.322 -0.461 2.335 0.333 RESID 26 (V): -0.248 0.067 -1.388 1.562 0.333 0.671 RESID 27 (V): 1.125 0.041 0.739 -0.211 1.086 0.436 RESID 28 (S): 0.011 -0.415 ----- -1.071 0.040 0.017 RESID 29 (P): ----- 0.058 0.521 0.099 1.877 ----- RESID 30 (T): 1.358 -0.506 0.432 1.051 -0.325 0.281 RESID 31 (G): -0.342 ----- 1.270 1.352 ----- -0.032 RESID 32 (I): 5.878 -0.070 ----- -0.767 2.091 0.576 RESID 33 (P): ----- 0.192 0.595 0.660 0.649 ----- RESID 34 (A): -2.568 -0.358 -0.098 0.127 1.249 -0.736 RESID 35 (E): -0.901 -0.102 0.061 0.799 -0.456 0.634 RESID 36 (D): -0.725 0.084 0.103 0.795 0.546 -0.133 RESID 37 (I): -1.298 -0.300 ----- 1.289 -0.481 -0.425 RESID 38 (P): ----- -0.206 1.751 1.565 0.063 ----- RESID 39 (R): -2.239 -0.033 -1.923 -0.620 -0.094 -0.563 RESID 40 (L): 0.006 -0.313 0.733 0.379 0.729 -0.513 RESID 41 (I): -2.722 -0.404 2.103 -0.944 -0.011 -0.733 RESID 42 (S): 5.206 -0.084 -0.012 2.436 0.067 0.429 RESID 43 (M): 2.157 -0.187 -0.852 2.114 -0.573 0.772 RESID 44 (Q): -4.886 0.590 1.337 -1.165 2.263 0.194 RESID 45 (V): -2.718 0.687 2.675 0.936 -0.608 -0.470 RESID 46 (N): -2.393 0.039 0.435 -1.172 1.069 0.351 RESID 47 (Q): -3.818 0.293 -1.533 -1.981 0.862 0.083 RESID 48 (V): -5.369 0.232 1.256 -0.841 0.196 -0.078 RESID 49 (V): 1.632 0.008 ----- 0.323 -0.200 0.057 RESID 50 (P): ----- -0.255 0.350 0.629 -0.234 ----- RESID 51 (M): 4.266 -0.738 -0.905 0.898 -0.522 0.313 RESID 52 (G): 1.226 ----- -0.819 -0.693 ----- -0.225 RESID 53 (T): -1.175 -0.202 -1.042 0.473 0.389 0.032 RESID 54 (T): 1.719 0.097 -1.053 -1.293 -0.492 0.223 RESID 55 (L): 4.617 -0.205 -1.315 1.461 0.125 0.110 RESID 56 (M): 2.336 0.163 ----- -1.387 -1.347 -0.694 RESID 57 (P): ----- 0.198 0.537 1.910 1.740 ----- RESID 58 (D): -4.146 -0.172 0.724 0.060 -0.552 -0.513 RESID 59 (M): -1.464 -0.227 0.255 1.456 -0.620 0.823 RESID 60 (V): -2.287 -0.060 0.598 1.764 -0.978 -0.177 RESID 61 (K): 0.249 -0.291 0.608 1.915 -0.291 0.918 RESID 62 (G): 4.263 ----- 0.146 -0.764 ----- 0.419 RESID 63 (Y): 1.531 -0.514 -0.467 2.140 -0.857 0.192 RESID 64 (A): 6.687 -0.089 ----- -1.302 0.445 0.913 RESID 65 (P): ----- -0.254 -1.352 0.393 -0.248 ----- DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 57 Average Difference: 0.202 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 68 Average Difference: 0.041 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 58 Average Difference: -0.088 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 65 Average Difference: -0.264 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 62 Average Difference: -0.179 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 57 Average Difference: -0.103 +/- 0.529 ppm