For BMRB entry 26031: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.598 -0.324 RESID 28 (T): C 174.236 174.236 172.709 1.527 RESID 28 (T): CA 61.643 61.643 61.903 -0.260 RESID 28 (T): CB 69.482 69.482 71.263 -1.781 RESID 29 (Q): N 123.443 123.443 119.519 3.924 RESID 29 (Q): HA 4.673 4.673 4.605 0.068 RESID 29 (Q): C 176.344 176.344 174.809 1.535 RESID 29 (Q): CA 55.783 55.783 55.192 0.591 RESID 29 (Q): CB 31.427 31.427 31.826 -0.399 RESID 29 (Q): H 8.394 8.394 8.563 -0.169 RESID 30 (T): N 114.633 114.633 113.326 1.307 RESID 30 (T): HA 4.389 4.389 4.604 -0.215 RESID 30 (T): C 174.880 174.880 175.241 -0.361 RESID 30 (T): CA 60.544 60.544 60.670 -0.126 RESID 30 (T): CB 70.437 70.437 71.112 -0.675 RESID 30 (T): H 9.253 9.253 8.136 1.117 RESID 31 (E): N 120.392 120.392 121.650 -1.258 RESID 31 (E): HA 3.919 3.919 4.156 -0.237 RESID 31 (E): C 179.428 179.428 178.562 0.866 RESID 31 (E): CA 59.539 59.539 59.776 -0.237 RESID 31 (E): CB 28.871 28.871 29.256 -0.385 RESID 31 (E): H 8.901 8.901 8.992 -0.091 RESID 32 (G): N 107.333 107.333 108.566 -1.233 RESID 32 (G): C 175.276 175.276 175.852 -0.576 RESID 32 (G): CA 46.973 46.973 46.673 0.300 RESID 32 (G): H 8.551 8.551 8.574 -0.023 RESID 33 (E): N 120.504 120.504 123.190 -2.686 RESID 33 (E): HA 3.578 3.578 3.968 -0.390 RESID 33 (E): C 180.760 180.760 178.871 1.889 RESID 33 (E): CA 59.356 59.356 59.929 -0.573 RESID 33 (E): CB 29.835 29.835 29.807 0.028 RESID 33 (E): H 8.094 8.094 8.300 -0.206 RESID 34 (L): N 121.855 121.855 119.418 2.437 RESID 34 (L): HA 3.812 3.812 4.004 -0.192 RESID 34 (L): C 178.510 178.510 178.999 -0.489 RESID 34 (L): CA 58.122 58.122 57.753 0.369 RESID 34 (L): CB 41.337 41.337 41.446 -0.109 RESID 34 (L): H 8.281 8.281 7.415 0.866 RESID 35 (R): N 121.316 121.316 119.457 1.859 RESID 35 (R): HA 3.934 3.934 3.920 0.014 RESID 35 (R): C 178.409 178.409 178.669 -0.260 RESID 35 (R): CA 59.175 59.175 59.178 -0.003 RESID 35 (R): CB 29.798 29.798 29.809 -0.011 RESID 35 (R): H 8.203 8.203 7.830 0.373 RESID 36 (V): N 118.084 118.084 118.285 -0.201 RESID 36 (V): HA 3.182 3.182 3.578 -0.396 RESID 36 (V): C 177.214 177.214 177.576 -0.362 RESID 36 (V): CA 66.712 66.712 66.555 0.157 RESID 36 (V): CB 31.040 31.040 31.506 -0.466 RESID 36 (V): H 8.127 8.127 8.438 -0.311 RESID 37 (T): N 115.067 115.067 116.247 -1.180 RESID 37 (T): HA 4.281 4.281 3.949 0.332 RESID 37 (T): C 174.631 174.631 176.997 -2.366 RESID 37 (T): CA 68.220 68.220 66.827 1.393 RESID 37 (T): CB 68.024 68.024 68.345 -0.321 RESID 37 (T): H 7.766 7.766 8.067 -0.301 RESID 38 (Q): N 119.900 119.900 120.140 -0.240 RESID 38 (Q): HA 3.780 3.780 4.092 -0.312 RESID 38 (Q): C 178.410 178.410 178.754 -0.344 RESID 38 (Q): CA 58.951 58.951 58.386 0.565 RESID 38 (Q): CB 27.478 27.478 27.984 -0.506 RESID 38 (Q): H 7.975 7.975 8.090 -0.115 RESID 39 (I): N 119.603 119.603 119.618 -0.015 RESID 39 (I): HA 3.649 3.649 3.797 -0.148 RESID 39 (I): C 178.334 178.334 177.918 0.416 RESID 39 (I): CA 64.519 64.519 64.389 0.130 RESID 39 (I): CB 37.924 37.924 37.757 0.167 RESID 39 (I): H 7.757 7.757 7.655 0.102 RESID 40 (L): N 117.998 117.998 121.349 -3.351 RESID 40 (L): HA 3.983 3.983 4.042 -0.059 RESID 40 (L): C 178.009 178.009 179.113 -1.104 RESID 40 (L): CA 57.879 57.879 58.605 -0.725 RESID 40 (L): CB 41.708 41.708 41.341 0.367 RESID 40 (L): H 7.950 7.950 8.187 -0.237 RESID 41 (K): N 119.079 119.079 117.248 1.831 RESID 41 (K): HA 3.778 3.778 4.009 -0.231 RESID 41 (K): C 178.645 178.645 178.386 0.259 RESID 41 (K): CA 58.853 58.853 59.615 -0.762 RESID 41 (K): CB 31.973 31.973 32.133 -0.160 RESID 41 (K): H 8.506 8.506 7.730 0.776 RESID 42 (E): N 116.511 116.511 117.244 -0.733 RESID 42 (E): HA 3.902 3.902 4.241 -0.339 RESID 42 (E): C 178.350 178.350 178.664 -0.314 RESID 42 (E): CA 58.222 58.222 57.898 0.324 RESID 42 (E): CB 29.245 29.245 29.256 -0.011 RESID 42 (E): H 7.394 7.394 7.597 -0.203 RESID 43 (K): N 116.802 116.802 117.995 -1.193 RESID 43 (K): HA 3.920 3.920 3.911 0.009 RESID 43 (K): C 175.427 175.427 176.425 -0.998 RESID 43 (K): CA 56.066 56.066 56.646 -0.580 RESID 43 (K): CB 32.406 32.406 32.521 -0.115 RESID 43 (K): H 7.825 7.825 8.178 -0.353 RESID 44 (F): N 117.654 117.654 116.387 1.267 RESID 44 (F): HA 4.814 4.814 4.990 -0.176 RESID 44 (F): C 173.725 173.725 173.959 -0.234 RESID 44 (F): CA 56.062 56.062 55.265 0.797 RESID 44 (F): CB 37.238 37.238 38.774 -1.536 RESID 44 (F): H 8.130 8.130 7.693 0.437 RESID 45 (P): HA 4.459 4.459 4.455 0.004 RESID 45 (P): C 178.342 178.342 177.330 1.012 RESID 45 (P): CA 64.184 64.184 63.848 0.336 RESID 45 (P): CB 31.655 31.655 31.948 -0.293 RESID 46 (R): N 116.625 116.625 117.442 -0.817 RESID 46 (R): HA 4.288 4.288 4.319 -0.031 RESID 46 (R): C 176.710 176.710 176.026 0.684 RESID 46 (R): CA 54.969 54.969 55.003 -0.034 RESID 46 (R): CB 29.210 29.210 29.540 -0.330 RESID 46 (R): H 8.710 8.710 8.486 0.224 RESID 47 (A): N 124.605 124.605 122.255 2.350 RESID 47 (A): HA 4.254 4.254 4.510 -0.256 RESID 47 (A): C 178.076 178.076 178.103 -0.027 RESID 47 (A): CA 53.507 53.507 52.725 0.782 RESID 47 (A): CB 18.129 18.129 19.608 -1.479 RESID 47 (A): H 7.738 7.738 7.389 0.349 RESID 48 (T): N 114.737 114.737 114.393 0.344 RESID 48 (T): HA 4.146 4.146 4.369 -0.223 RESID 48 (T): C 175.612 175.612 174.496 1.116 RESID 48 (T): CA 62.417 62.417 62.476 -0.059 RESID 48 (T): CB 68.210 68.210 70.663 -2.453 RESID 48 (T): H 8.515 8.515 8.747 -0.232 RESID 49 (A): N 122.515 122.515 125.099 -2.584 RESID 49 (A): HA 4.455 4.455 4.788 -0.333 RESID 49 (A): C 175.168 175.168 174.979 0.189 RESID 49 (A): CA 52.868 52.868 51.184 1.684 RESID 49 (A): CB 21.159 21.159 21.230 -0.071 RESID 49 (A): H 7.431 7.431 7.613 -0.182 RESID 50 (I): N 121.551 121.551 117.065 4.486 RESID 50 (I): HA 4.532 4.532 5.212 -0.680 RESID 50 (I): C 174.140 174.140 174.436 -0.296 RESID 50 (I): CA 61.184 61.184 60.381 0.803 RESID 50 (I): CB 41.809 41.809 40.636 1.173 RESID 50 (I): H 8.130 8.130 8.340 -0.210 RESID 51 (K): N 129.068 129.068 124.630 4.438 RESID 51 (K): HA 4.545 4.545 4.765 -0.220 RESID 51 (K): C 173.919 173.919 173.618 0.301 RESID 51 (K): CA 55.426 55.426 54.975 0.451 RESID 51 (K): CB 35.349 35.349 35.460 -0.111 RESID 51 (K): H 9.165 9.165 8.761 0.404 RESID 52 (V): N 128.257 128.257 121.137 7.120 RESID 52 (V): HA 4.736 4.736 5.260 -0.524 RESID 52 (V): C 174.502 174.502 175.985 -1.483 RESID 52 (V): CA 60.864 60.864 60.530 0.334 RESID 52 (V): CB 33.819 33.819 35.485 -1.666 RESID 52 (V): H 8.504 8.504 8.472 0.032 RESID 53 (T): N 121.708 121.708 120.517 1.191 RESID 53 (T): HA 4.788 4.788 4.854 -0.066 RESID 53 (T): C 173.526 173.526 172.965 0.561 RESID 53 (T): CA 60.532 60.532 61.250 -0.718 RESID 53 (T): CB 71.567 71.567 72.171 -0.604 RESID 53 (T): H 8.855 8.855 8.908 -0.053 RESID 54 (D): N 130.748 130.748 126.746 4.002 RESID 54 (D): HA 4.404 4.404 4.413 -0.009 RESID 54 (D): C 176.566 176.566 176.477 0.089 RESID 54 (D): CA 54.463 54.463 53.857 0.606 RESID 54 (D): CB 39.418 39.418 41.052 -1.634 RESID 54 (D): H 11.385 11.385 8.953 2.432 RESID 55 (I): N 123.664 123.664 119.633 4.031 RESID 55 (I): HA 4.652 4.652 4.539 0.113 RESID 55 (I): C 175.057 175.057 175.233 -0.176 RESID 55 (I): CA 61.001 61.001 59.656 1.345 RESID 55 (I): CB 36.276 36.276 37.617 -1.341 RESID 55 (I): H 7.937 7.937 7.790 0.147 RESID 56 (S): N 117.981 117.981 117.604 0.377 RESID 56 (S): HA 4.662 4.662 4.561 0.101 RESID 56 (S): C 175.119 175.119 175.566 -0.447 RESID 56 (S): CA 56.523 56.523 57.217 -0.694 RESID 56 (S): CB 64.537 64.537 63.978 0.559 RESID 56 (S): H 9.400 9.400 8.212 1.188 RESID 57 (G): N 111.641 111.641 110.494 1.147 RESID 57 (G): C 175.080 175.080 174.881 0.199 RESID 57 (G): CA 46.060 46.060 46.225 -0.165 RESID 57 (G): H 8.516 8.516 8.402 0.114 RESID 58 (G): N 106.115 106.115 105.489 0.626 RESID 58 (G): C 174.502 174.502 173.579 0.923 RESID 58 (G): CA 45.570 45.570 44.502 1.068 RESID 58 (G): H 7.661 7.661 7.784 -0.123 RESID 59 (C): N 114.761 114.761 119.118 -4.357 RESID 59 (C): HA 4.473 4.473 4.615 -0.142 RESID 59 (C): C 175.368 175.368 175.297 0.071 RESID 59 (C): CA 58.541 58.541 58.731 -0.190 RESID 59 (C): CB 27.770 27.770 29.644 -1.874 RESID 59 (C): H 7.020 7.020 7.981 -0.961 RESID 60 (G): N 113.138 113.138 110.333 2.805 RESID 60 (G): C 172.663 172.663 174.315 -1.652 RESID 60 (G): CA 45.436 45.436 45.773 -0.337 RESID 60 (G): H 9.370 9.370 8.372 0.998 RESID 61 (A): N 120.750 120.750 121.789 -1.039 RESID 61 (A): HA 4.216 4.216 4.384 -0.168 RESID 61 (A): C 177.156 177.156 177.049 0.107 RESID 61 (A): CA 52.548 52.548 53.462 -0.914 RESID 61 (A): CB 19.803 19.803 19.734 0.069 RESID 61 (A): H 7.730 7.730 8.137 -0.407 RESID 62 (M): N 114.614 114.614 117.326 -2.712 RESID 62 (M): HA 4.854 4.854 4.661 0.193 RESID 62 (M): C 173.703 173.703 174.431 -0.728 RESID 62 (M): CA 54.507 54.507 55.143 -0.636 RESID 62 (M): CB 36.533 36.533 35.419 1.114 RESID 62 (M): H 7.077 7.077 7.532 -0.455 RESID 63 (Y): N 118.752 118.752 120.695 -1.943 RESID 63 (Y): HA 5.265 5.265 5.311 -0.046 RESID 63 (Y): C 173.969 173.969 174.766 -0.797 RESID 63 (Y): CA 56.523 56.523 56.544 -0.021 RESID 63 (Y): CB 42.229 42.229 42.733 -0.504 RESID 63 (Y): H 7.568 7.568 8.356 -0.788 RESID 64 (E): N 122.144 122.144 121.798 0.346 RESID 64 (E): HA 5.245 5.245 5.173 0.072 RESID 64 (E): C 175.035 175.035 175.713 -0.678 RESID 64 (E): CA 54.650 54.650 55.797 -1.147 RESID 64 (E): CB 32.466 32.466 31.950 0.516 RESID 64 (E): H 9.509 9.509 9.141 0.368 RESID 65 (I): N 128.373 128.373 126.140 2.233 RESID 65 (I): HA 4.607 4.607 4.907 -0.300 RESID 65 (I): C 173.304 173.304 174.368 -1.064 RESID 65 (I): CA 59.082 59.082 60.314 -1.232 RESID 65 (I): CB 40.172 40.172 41.543 -1.371 RESID 65 (I): H 9.125 9.125 9.182 -0.057 RESID 66 (K): N 126.873 126.873 127.645 -0.772 RESID 66 (K): HA 5.516 5.516 5.213 0.303 RESID 66 (K): C 175.346 175.346 175.181 0.165 RESID 66 (K): CA 54.330 54.330 55.571 -1.241 RESID 66 (K): CB 33.857 33.857 34.723 -0.866 RESID 66 (K): H 8.990 8.990 8.995 -0.005 RESID 67 (I): N 121.723 121.723 123.151 -1.428 RESID 67 (I): HA 4.904 4.904 5.149 -0.245 RESID 67 (I): C 172.593 172.593 174.598 -2.005 RESID 67 (I): CA 59.301 59.301 59.156 0.145 RESID 67 (I): CB 41.682 41.682 42.340 -0.658 RESID 67 (I): H 8.292 8.292 9.097 -0.805 RESID 68 (E): N 129.053 129.053 123.737 5.316 RESID 68 (E): HA 5.271 5.271 5.275 -0.004 RESID 68 (E): C 175.745 175.745 174.517 1.228 RESID 68 (E): CA 53.325 53.325 55.694 -2.369 RESID 68 (E): CB 32.772 32.772 33.577 -0.805 RESID 68 (E): H 8.577 8.577 8.607 -0.030 RESID 69 (S): N 115.327 115.327 121.110 -5.783 RESID 69 (S): HA 4.672 4.672 4.941 -0.269 RESID 69 (S): C 175.271 175.271 174.819 0.452 RESID 69 (S): CA 57.391 57.391 56.684 0.707 RESID 69 (S): CB 62.943 62.943 64.967 -2.024 RESID 69 (S): H 8.743 8.743 9.199 -0.456 RESID 70 (E): N 129.533 129.533 126.533 3.000 RESID 70 (E): HA 4.055 4.055 4.067 -0.012 RESID 70 (E): C 177.987 177.987 177.869 0.118 RESID 70 (E): CA 58.657 58.657 59.457 -0.800 RESID 70 (E): CB 29.161 29.161 29.784 -0.623 RESID 70 (E): H 9.744 9.744 8.702 1.042 RESID 71 (E): N 119.504 119.504 118.436 1.068 RESID 71 (E): HA 3.932 3.932 4.172 -0.240 RESID 71 (E): C 176.098 176.098 177.591 -1.493 RESID 71 (E): CA 57.939 57.939 57.852 0.087 RESID 71 (E): CB 28.561 28.561 29.306 -0.745 RESID 71 (E): H 8.999 8.999 7.470 1.529 RESID 72 (F): N 115.889 115.889 119.705 -3.816 RESID 72 (F): HA 4.529 4.529 4.609 -0.080 RESID 72 (F): C 175.140 175.140 176.584 -1.444 RESID 72 (F): CA 55.493 55.493 57.803 -2.310 RESID 72 (F): CB 37.633 37.633 38.580 -0.947 RESID 72 (F): H 6.983 6.983 7.925 -0.942 RESID 73 (K): N 120.336 120.336 120.240 0.096 RESID 73 (K): HA 3.900 3.900 4.160 -0.260 RESID 73 (K): C 176.137 176.137 177.700 -1.563 RESID 73 (K): CA 58.442 58.442 58.843 -0.401 RESID 73 (K): CB 32.609 32.609 32.003 0.606 RESID 73 (K): H 7.501 7.501 7.829 -0.328 RESID 74 (E): N 115.890 115.890 119.373 -3.483 RESID 74 (E): HA 3.904 3.904 4.416 -0.512 RESID 74 (E): C 175.048 175.048 175.579 -0.531 RESID 74 (E): CA 57.117 57.117 55.789 1.328 RESID 74 (E): CB 27.154 27.154 28.651 -1.497 RESID 74 (E): H 8.745 8.745 8.440 0.305 RESID 75 (K): N 117.415 117.415 120.704 -3.289 RESID 75 (K): HA 4.612 4.612 4.512 0.100 RESID 75 (K): C 176.881 176.881 175.699 1.182 RESID 75 (K): CA 53.781 53.781 54.963 -1.182 RESID 75 (K): CB 34.664 34.664 34.672 -0.008 RESID 75 (K): H 7.440 7.440 7.480 -0.040 RESID 76 (R): N 122.653 122.653 122.336 0.317 RESID 76 (R): HA 4.347 4.347 4.340 0.007 RESID 76 (R): C 178.209 178.209 177.878 0.331 RESID 76 (R): CA 55.381 55.381 55.024 0.357 RESID 76 (R): CB 30.540 30.540 30.480 0.060 RESID 76 (R): H 8.792 8.792 8.673 0.119 RESID 77 (T): HA 3.819 3.819 3.843 -0.024 RESID 77 (T): C 175.434 175.434 176.539 -1.105 RESID 77 (T): CA 67.427 67.427 66.766 0.661 RESID 77 (T): CB 67.981 67.981 68.388 -0.407 RESID 78 (V): N 116.135 116.135 121.545 -5.410 RESID 78 (V): HA 3.607 3.607 3.969 -0.362 RESID 78 (V): C 177.854 177.854 177.662 0.192 RESID 78 (V): CA 65.341 65.341 65.948 -0.607 RESID 78 (V): CB 30.773 30.773 31.285 -0.512 RESID 78 (V): H 8.291 8.291 8.230 0.061 RESID 79 (Q): N 119.013 119.013 117.777 1.236 RESID 79 (Q): HA 4.107 4.107 4.134 -0.027 RESID 79 (Q): C 178.535 178.535 178.576 -0.041 RESID 79 (Q): CA 58.076 58.076 59.513 -1.437 RESID 79 (Q): CB 29.176 29.176 28.534 0.642 RESID 79 (Q): H 6.710 6.710 8.286 -1.576 RESID 80 (Q): N 119.825 119.825 119.817 0.008 RESID 80 (Q): HA 3.954 3.954 4.012 -0.058 RESID 80 (Q): C 177.940 177.940 178.520 -0.580 RESID 80 (Q): CA 58.465 58.465 59.036 -0.571 RESID 80 (Q): CB 26.975 26.975 28.338 -1.363 RESID 80 (Q): H 7.939 7.939 8.446 -0.507 RESID 81 (H): N 116.655 116.655 118.760 -2.105 RESID 81 (H): HA 3.951 3.951 3.994 -0.043 RESID 81 (H): C 177.811 177.811 177.686 0.125 RESID 81 (H): CA 58.762 58.762 58.487 0.275 RESID 81 (H): CB 30.169 30.169 29.791 0.378 RESID 81 (H): H 8.306 8.306 8.204 0.102 RESID 82 (Q): N 119.582 119.582 118.068 1.514 RESID 82 (Q): HA 4.091 4.091 4.029 0.062 RESID 82 (Q): C 178.018 178.018 178.074 -0.056 RESID 82 (Q): CA 58.932 58.932 58.876 0.056 RESID 82 (Q): CB 27.469 27.469 28.076 -0.607 RESID 82 (Q): H 7.934 7.934 8.244 -0.310 RESID 83 (M): N 117.992 117.992 117.296 0.696 RESID 83 (M): HA 4.064 4.064 4.303 -0.239 RESID 83 (M): C 179.230 179.230 178.747 0.483 RESID 83 (M): CA 59.465 59.465 59.354 0.111 RESID 83 (M): CB 34.026 34.026 32.723 1.303 RESID 83 (M): H 7.928 7.928 7.850 0.078 RESID 84 (V): N 120.650 120.650 118.934 1.716 RESID 84 (V): HA 3.580 3.580 4.044 -0.464 RESID 84 (V): C 176.333 176.333 177.763 -1.430 RESID 84 (V): CA 66.895 66.895 65.882 1.013 RESID 84 (V): CB 31.189 31.189 30.856 0.333 RESID 84 (V): H 7.444 7.444 7.772 -0.328 RESID 85 (N): N 117.636 117.636 118.689 -1.053 RESID 85 (N): HA 4.060 4.060 4.575 -0.515 RESID 85 (N): C 178.004 178.004 177.815 0.189 RESID 85 (N): CA 56.797 56.797 56.371 0.426 RESID 85 (N): CB 38.563 38.563 38.745 -0.182 RESID 85 (N): H 8.354 8.354 7.960 0.394 RESID 86 (Q): N 116.916 116.916 118.593 -1.677 RESID 86 (Q): HA 3.842 3.842 4.138 -0.296 RESID 86 (Q): C 178.163 178.163 177.838 0.325 RESID 86 (Q): CA 58.442 58.442 57.492 0.950 RESID 86 (Q): CB 27.820 27.820 27.971 -0.151 RESID 86 (Q): H 8.524 8.524 8.322 0.202 RESID 87 (A): N 120.266 120.266 119.850 0.416 RESID 87 (A): HA 3.984 3.984 4.209 -0.225 RESID 87 (A): C 178.159 178.159 178.432 -0.273 RESID 87 (A): CA 54.238 54.238 54.597 -0.359 RESID 87 (A): CB 18.578 18.578 18.970 -0.392 RESID 87 (A): H 7.484 7.484 7.639 -0.155 RESID 88 (L): N 113.307 113.307 113.390 -0.083 RESID 88 (L): HA 4.354 4.354 4.751 -0.397 RESID 88 (L): C 177.310 177.310 177.552 -0.242 RESID 88 (L): CA 54.113 54.113 54.150 -0.037 RESID 88 (L): CB 42.346 42.346 41.758 0.588 RESID 88 (L): H 7.196 7.196 7.377 -0.181 RESID 89 (K): N 120.127 120.127 123.098 -2.971 RESID 89 (K): HA 3.966 3.966 4.084 -0.118 RESID 89 (K): C 177.161 177.161 178.100 -0.939 RESID 89 (K): CA 59.402 59.402 59.971 -0.569 RESID 89 (K): CB 32.105 32.105 32.207 -0.102 RESID 89 (K): H 7.338 7.338 7.790 -0.452 RESID 90 (E): N 115.917 115.917 115.816 0.101 RESID 90 (E): HA 4.092 4.092 4.299 -0.207 RESID 90 (E): C 176.879 176.879 176.980 -0.101 RESID 90 (E): CA 57.387 57.387 57.641 -0.254 RESID 90 (E): CB 28.809 28.809 29.655 -0.847 RESID 90 (E): H 8.240 8.240 8.318 -0.078 RESID 91 (E): N 118.001 118.001 119.866 -1.865 RESID 91 (E): HA 4.203 4.203 4.447 -0.244 RESID 91 (E): C 176.544 176.544 176.472 0.072 RESID 91 (E): CA 56.723 56.723 56.914 -0.191 RESID 91 (E): CB 30.720 30.720 32.236 -1.516 RESID 91 (E): H 7.640 7.640 7.823 -0.183 RESID 92 (I): N 118.184 118.184 121.040 -2.856 RESID 92 (I): HA 4.092 4.092 4.424 -0.332 RESID 92 (I): C 175.564 175.564 175.426 0.138 RESID 92 (I): CA 59.988 59.988 58.886 1.102 RESID 92 (I): CB 37.540 37.540 39.434 -1.894 RESID 92 (I): H 7.903 7.903 8.516 -0.613 RESID 93 (K): N 122.921 122.921 123.926 -1.005 RESID 93 (K): HA 4.089 4.089 4.260 -0.171 RESID 93 (K): C 177.055 177.055 177.422 -0.367 RESID 93 (K): CA 57.726 57.726 58.456 -0.730 RESID 93 (K): CB 32.115 32.115 33.086 -0.971 RESID 93 (K): H 8.047 8.047 8.655 -0.608 RESID 94 (E): N 117.376 117.376 120.890 -3.514 RESID 94 (E): HA 4.295 4.295 4.396 -0.101 RESID 94 (E): C 175.931 175.931 176.553 -0.622 RESID 94 (E): CA 55.335 55.335 56.080 -0.745 RESID 94 (E): CB 29.133 29.133 27.575 1.558 RESID 94 (E): H 7.884 7.884 8.448 -0.564 RESID 95 (M): N 120.642 120.642 117.723 2.919 RESID 95 (M): HA 4.275 4.275 4.288 -0.013 RESID 95 (M): C 176.100 176.100 176.599 -0.499 RESID 95 (M): CA 56.024 56.024 55.802 0.222 RESID 95 (M): CB 32.118 32.118 31.769 0.349 RESID 95 (M): H 8.080 8.080 7.815 0.265 RESID 96 (H): N 119.198 119.198 117.352 1.846 RESID 96 (H): HA 4.641 4.641 4.360 0.281 RESID 96 (H): C 175.568 175.568 176.446 -0.878 RESID 96 (H): CA 56.415 56.415 58.090 -1.675 RESID 96 (H): CB 30.204 30.204 29.775 0.429 RESID 96 (H): H 8.441 8.441 8.024 0.417 RESID 97 (G): N 107.376 107.376 105.946 1.430 RESID 97 (G): C 171.839 171.839 174.205 -2.366 RESID 97 (G): CA 45.353 45.353 44.794 0.559 RESID 97 (G): H 7.835 7.835 7.929 -0.094 RESID 98 (L): N 117.924 117.924 121.860 -3.936 RESID 98 (L): HA 5.040 5.040 4.825 0.215 RESID 98 (L): C 176.180 176.180 176.193 -0.013 RESID 98 (L): CA 53.515 53.515 54.776 -1.262 RESID 98 (L): CB 44.480 44.480 42.359 2.121 RESID 98 (L): H 7.678 7.678 7.313 0.365 RESID 99 (R): N 125.090 125.090 127.095 -2.005 RESID 99 (R): HA 4.374 4.374 4.377 -0.003 RESID 99 (R): C 173.637 173.637 174.397 -0.760 RESID 99 (R): CA 54.832 54.832 55.083 -0.251 RESID 99 (R): CB 31.324 31.324 30.444 0.880 RESID 99 (R): H 8.672 8.672 9.135 -0.463 RESID 100 (I): N 125.119 125.119 124.897 0.222 RESID 100 (I): HA 4.205 4.205 5.194 -0.989 RESID 100 (I): C 173.489 173.489 175.268 -1.779 RESID 100 (I): CA 60.909 60.909 59.505 1.404 RESID 100 (I): CB 39.953 39.953 40.255 -0.302 RESID 100 (I): H 8.063 8.063 7.938 0.125 RESID 101 (F): N 125.171 125.171 124.514 0.657 RESID 101 (F): HA 4.717 4.717 4.969 -0.252 RESID 101 (F): C 174.791 174.791 174.339 0.452 RESID 101 (F): CA 56.432 56.432 57.115 -0.683 RESID 101 (F): CB 40.118 40.118 42.877 -2.759 RESID 101 (F): H 8.984 8.984 9.264 -0.280 RESID 102 (T): N 115.901 115.901 113.006 2.895 RESID 102 (T): HA 5.122 5.122 5.107 0.015 RESID 102 (T): C 174.236 174.236 173.504 0.732 RESID 102 (T): CA 58.625 58.625 60.039 -1.414 RESID 102 (T): CB 69.201 69.201 71.814 -2.613 RESID 102 (T): H 8.503 8.503 8.312 0.191 RESID 103 (S): N 112.894 112.894 115.332 -2.438 RESID 103 (S): HA 4.650 4.650 4.647 0.003 RESID 103 (S): C 172.161 172.161 172.350 -0.189 RESID 103 (S): CA 56.980 56.980 57.400 -0.420 RESID 103 (S): CB 65.058 65.058 65.742 -0.684 RESID 103 (S): H 8.271 8.271 7.787 0.484 RESID 104 (V): N 117.941 117.941 121.098 -3.157 RESID 104 (V): HA 4.655 4.655 4.768 -0.113 RESID 104 (V): C 174.270 174.270 173.947 0.323 RESID 104 (V): CA 58.442 58.442 57.920 0.522 RESID 104 (V): CB 32.695 32.695 35.435 -2.740 RESID 104 (V): H 8.219 8.219 8.378 -0.159 RESID 105 (P): HA 4.251 4.251 4.615 -0.364 RESID 105 (P): C 176.123 176.123 175.630 0.493 RESID 105 (P): CA 62.783 62.783 62.919 -0.136 RESID 105 (P): CB 31.632 31.632 32.223 -0.591 RESID 106 (K): N 123.090 123.090 121.664 1.426 RESID 106 (K): HA 4.135 4.135 4.518 -0.383 RESID 106 (K): C 175.457 175.457 175.500 -0.043 RESID 106 (K): CA 56.133 56.133 55.517 0.616 RESID 106 (K): CB 32.573 32.573 33.445 -0.872 RESID 106 (K): H 8.446 8.446 8.515 -0.069 N HA C CA CB H RESID 29 (Q): 3.924 0.068 1.535 0.591 -0.399 -0.169 RESID 30 (T): 1.307 -0.215 -0.361 -0.126 -0.675 1.117 RESID 31 (E): -1.258 -0.237 0.866 -0.237 -0.385 -0.091 RESID 32 (G): -1.233 ----- -0.576 0.300 ----- -0.023 RESID 33 (E): -2.686 -0.390 1.889 -0.573 0.028 -0.206 RESID 34 (L): 2.437 -0.192 -0.489 0.369 -0.109 0.866 RESID 35 (R): 1.859 0.014 -0.260 -0.003 -0.011 0.373 RESID 36 (V): -0.201 -0.396 -0.362 0.157 -0.466 -0.311 RESID 37 (T): -1.180 0.332 -2.366 1.393 -0.321 -0.301 RESID 38 (Q): -0.240 -0.312 -0.344 0.565 -0.506 -0.115 RESID 39 (I): -0.015 -0.148 0.416 0.130 0.167 0.102 RESID 40 (L): -3.351 -0.059 -1.104 -0.725 0.367 -0.237 RESID 41 (K): 1.831 -0.231 0.259 -0.762 -0.160 0.776 RESID 42 (E): -0.733 -0.339 -0.314 0.324 -0.011 -0.203 RESID 43 (K): -1.193 0.009 -0.998 -0.580 -0.115 -0.353 RESID 44 (F): 1.267 -0.176 -0.234 0.797 -1.536 0.437 RESID 45 (P): ----- 0.004 1.012 0.336 -0.293 ----- RESID 46 (R): -0.817 -0.031 0.684 -0.034 -0.330 0.224 RESID 47 (A): 2.350 -0.256 -0.027 0.782 -1.479 0.349 RESID 48 (T): 0.344 -0.223 1.116 -0.059 -2.453 -0.232 RESID 49 (A): -2.584 -0.333 0.189 1.684 -0.071 -0.182 RESID 50 (I): 4.486 -0.680 -0.296 0.803 1.173 -0.210 RESID 51 (K): 4.438 -0.220 0.301 0.451 -0.111 0.404 RESID 52 (V): 7.120 -0.524 -1.483 0.334 -1.666 0.032 RESID 53 (T): 1.191 -0.066 0.561 -0.718 -0.604 -0.053 RESID 54 (D): 4.002 -0.009 0.089 0.606 -1.634 2.432 RESID 55 (I): 4.031 0.113 -0.176 1.345 -1.341 0.147 RESID 56 (S): 0.377 0.101 -0.447 -0.694 0.559 1.188 RESID 57 (G): 1.147 ----- 0.199 -0.165 ----- 0.114 RESID 58 (G): 0.626 ----- 0.923 1.068 ----- -0.123 RESID 59 (C): -4.357 -0.142 0.071 -0.190 -1.874 -0.961 RESID 60 (G): 2.805 ----- -1.652 -0.337 ----- 0.998 RESID 61 (A): -1.039 -0.168 0.107 -0.914 0.069 -0.407 RESID 62 (M): -2.712 0.193 -0.728 -0.636 1.114 -0.455 RESID 63 (Y): -1.943 -0.046 -0.797 -0.021 -0.504 -0.788 RESID 64 (E): 0.346 0.072 -0.678 -1.147 0.516 0.368 RESID 65 (I): 2.233 -0.300 -1.064 -1.232 -1.371 -0.057 RESID 66 (K): -0.772 0.303 0.165 -1.241 -0.866 -0.005 RESID 67 (I): -1.428 -0.245 -2.005 0.145 -0.658 -0.805 RESID 68 (E): 5.316 -0.004 1.228 -2.369 -0.805 -0.030 RESID 69 (S): -5.783 -0.269 0.452 0.707 -2.024 -0.456 RESID 70 (E): 3.000 -0.012 0.118 -0.800 -0.623 1.042 RESID 71 (E): 1.068 -0.240 -1.493 0.087 -0.745 1.529 RESID 72 (F): -3.816 -0.080 -1.444 -2.310 -0.947 -0.942 RESID 73 (K): 0.096 -0.260 -1.563 -0.401 0.606 -0.328 RESID 74 (E): -3.483 -0.512 -0.531 1.328 -1.497 0.305 RESID 75 (K): -3.289 0.100 1.182 -1.182 -0.008 -0.040 RESID 76 (R): 0.317 0.007 0.331 0.357 0.060 0.119 RESID 77 (T): ----- -0.024 -1.105 0.661 -0.407 ----- RESID 78 (V): -5.410 -0.362 0.192 -0.607 -0.512 0.061 RESID 79 (Q): 1.236 -0.027 -0.041 -1.437 0.642 -1.576 RESID 80 (Q): 0.008 -0.058 -0.580 -0.571 -1.363 -0.507 RESID 81 (H): -2.105 -0.043 0.125 0.275 0.378 0.102 RESID 82 (Q): 1.514 0.062 -0.056 0.056 -0.607 -0.310 RESID 83 (M): 0.696 -0.239 0.483 0.111 1.303 0.078 RESID 84 (V): 1.716 -0.464 -1.430 1.013 0.333 -0.328 RESID 85 (N): -1.053 -0.515 0.189 0.426 -0.182 0.394 RESID 86 (Q): -1.677 -0.296 0.325 0.950 -0.151 0.202 RESID 87 (A): 0.416 -0.225 -0.273 -0.359 -0.392 -0.155 RESID 88 (L): -0.083 -0.397 -0.242 -0.037 0.588 -0.181 RESID 89 (K): -2.971 -0.118 -0.939 -0.569 -0.102 -0.452 RESID 90 (E): 0.101 -0.207 -0.101 -0.254 -0.847 -0.078 RESID 91 (E): -1.865 -0.244 0.072 -0.191 -1.516 -0.183 RESID 92 (I): -2.856 -0.332 0.138 1.102 -1.894 -0.613 RESID 93 (K): -1.005 -0.171 -0.367 -0.730 -0.971 -0.608 RESID 94 (E): -3.514 -0.101 -0.622 -0.745 1.558 -0.564 RESID 95 (M): 2.919 -0.013 -0.499 0.222 0.349 0.265 RESID 96 (H): 1.846 0.281 -0.878 -1.675 0.429 0.417 RESID 97 (G): 1.430 ----- -2.366 0.559 ----- -0.094 RESID 98 (L): -3.936 0.215 -0.013 -1.262 2.121 0.365 RESID 99 (R): -2.005 -0.003 -0.760 -0.251 0.880 -0.463 RESID 100 (I): 0.222 -0.989 -1.779 1.404 -0.302 0.125 RESID 101 (F): 0.657 -0.252 0.452 -0.683 -2.759 -0.280 RESID 102 (T): 2.895 0.015 0.732 -1.414 -2.613 0.191 RESID 103 (S): -2.438 0.003 -0.189 -0.420 -0.684 0.484 RESID 104 (V): -3.157 -0.113 0.323 0.522 -2.740 -0.159 RESID 105 (P): ----- -0.364 0.493 -0.136 -0.591 ----- RESID 106 (K): 1.426 -0.383 -0.043 0.616 -0.872 -0.069 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 75 Average Difference: 0.043 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 84 Average Difference: 0.145 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 79 Average Difference: 0.194 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 79 Average Difference: 0.082 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 74 Average Difference: 0.468 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 75 Average Difference: -0.012 +/- 0.584 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.249 0.025 RESID 28 (T): C 174.236 174.236 174.720 -0.484 RESID 28 (T): CA 61.643 61.643 62.548 -0.905 RESID 28 (T): CB 69.482 69.482 69.214 0.268 RESID 29 (Q): N 123.443 123.443 122.825 0.618 RESID 29 (Q): HA 4.673 4.673 4.189 0.484 RESID 29 (Q): C 176.344 176.344 175.475 0.869 RESID 29 (Q): CA 55.783 55.783 57.614 -1.831 RESID 29 (Q): CB 31.427 31.427 29.386 2.041 RESID 29 (Q): H 8.394 8.394 8.492 -0.098 RESID 30 (T): N 114.633 114.633 113.304 1.329 RESID 30 (T): HA 4.389 4.389 4.608 -0.219 RESID 30 (T): C 174.880 174.880 175.208 -0.328 RESID 30 (T): CA 60.544 60.544 59.610 0.934 RESID 30 (T): CB 70.437 70.437 71.316 -0.879 RESID 30 (T): H 9.253 9.253 7.981 1.272 RESID 31 (E): N 120.392 120.392 119.941 0.451 RESID 31 (E): HA 3.919 3.919 4.152 -0.233 RESID 31 (E): C 179.428 179.428 178.574 0.854 RESID 31 (E): CA 59.539 59.539 59.307 0.232 RESID 31 (E): CB 28.871 28.871 29.460 -0.589 RESID 31 (E): H 8.901 8.901 8.976 -0.075 RESID 32 (G): N 107.333 107.333 108.243 -0.910 RESID 32 (G): C 175.276 175.276 175.695 -0.419 RESID 32 (G): CA 46.973 46.973 46.548 0.425 RESID 32 (G): H 8.551 8.551 8.708 -0.157 RESID 33 (E): N 120.504 120.504 122.833 -2.329 RESID 33 (E): HA 3.578 3.578 3.856 -0.278 RESID 33 (E): C 180.760 180.760 178.744 2.016 RESID 33 (E): CA 59.356 59.356 59.708 -0.352 RESID 33 (E): CB 29.835 29.835 29.683 0.152 RESID 33 (E): H 8.094 8.094 7.964 0.130 RESID 34 (L): N 121.855 121.855 118.715 3.140 RESID 34 (L): HA 3.812 3.812 4.052 -0.240 RESID 34 (L): C 178.510 178.510 178.945 -0.435 RESID 34 (L): CA 58.122 58.122 57.587 0.535 RESID 34 (L): CB 41.337 41.337 41.514 -0.177 RESID 34 (L): H 8.281 8.281 7.454 0.827 RESID 35 (R): N 121.316 121.316 119.861 1.455 RESID 35 (R): HA 3.934 3.934 3.935 -0.001 RESID 35 (R): C 178.409 178.409 178.673 -0.264 RESID 35 (R): CA 59.175 59.175 59.322 -0.147 RESID 35 (R): CB 29.798 29.798 29.850 -0.052 RESID 35 (R): H 8.203 8.203 7.561 0.642 RESID 36 (V): N 118.084 118.084 118.201 -0.117 RESID 36 (V): HA 3.182 3.182 3.625 -0.443 RESID 36 (V): C 177.214 177.214 177.812 -0.598 RESID 36 (V): CA 66.712 66.712 66.500 0.212 RESID 36 (V): CB 31.040 31.040 31.228 -0.188 RESID 36 (V): H 8.127 8.127 8.460 -0.333 RESID 37 (T): N 115.067 115.067 117.033 -1.966 RESID 37 (T): HA 4.281 4.281 3.848 0.433 RESID 37 (T): C 174.631 174.631 176.905 -2.274 RESID 37 (T): CA 68.220 68.220 67.229 0.991 RESID 37 (T): CB 68.024 68.024 68.534 -0.510 RESID 37 (T): H 7.766 7.766 7.700 0.066 RESID 38 (Q): N 119.900 119.900 120.405 -0.505 RESID 38 (Q): HA 3.780 3.780 4.104 -0.324 RESID 38 (Q): C 178.410 178.410 178.570 -0.160 RESID 38 (Q): CA 58.951 58.951 59.133 -0.182 RESID 38 (Q): CB 27.478 27.478 28.727 -1.249 RESID 38 (Q): H 7.975 7.975 8.085 -0.110 RESID 39 (I): N 119.603 119.603 119.949 -0.346 RESID 39 (I): HA 3.649 3.649 3.810 -0.161 RESID 39 (I): C 178.334 178.334 177.538 0.796 RESID 39 (I): CA 64.519 64.519 64.444 0.075 RESID 39 (I): CB 37.924 37.924 37.957 -0.033 RESID 39 (I): H 7.757 7.757 7.655 0.102 RESID 40 (L): N 117.998 117.998 121.639 -3.641 RESID 40 (L): HA 3.983 3.983 4.046 -0.063 RESID 40 (L): C 178.009 178.009 179.066 -1.057 RESID 40 (L): CA 57.879 57.879 58.594 -0.715 RESID 40 (L): CB 41.708 41.708 41.375 0.333 RESID 40 (L): H 7.950 7.950 8.272 -0.322 RESID 41 (K): N 119.079 119.079 117.016 2.063 RESID 41 (K): HA 3.778 3.778 4.026 -0.248 RESID 41 (K): C 178.645 178.645 178.363 0.282 RESID 41 (K): CA 58.853 58.853 59.450 -0.597 RESID 41 (K): CB 31.973 31.973 32.079 -0.106 RESID 41 (K): H 8.506 8.506 7.926 0.580 RESID 42 (E): N 116.511 116.511 117.642 -1.131 RESID 42 (E): HA 3.902 3.902 4.216 -0.314 RESID 42 (E): C 178.350 178.350 178.437 -0.087 RESID 42 (E): CA 58.222 58.222 57.759 0.463 RESID 42 (E): CB 29.245 29.245 30.156 -0.911 RESID 42 (E): H 7.394 7.394 7.606 -0.212 RESID 43 (K): N 116.802 116.802 118.453 -1.651 RESID 43 (K): HA 3.920 3.920 3.942 -0.022 RESID 43 (K): C 175.427 175.427 177.091 -1.664 RESID 43 (K): CA 56.066 56.066 56.898 -0.831 RESID 43 (K): CB 32.406 32.406 32.863 -0.457 RESID 43 (K): H 7.825 7.825 8.163 -0.338 RESID 44 (F): N 117.654 117.654 116.975 0.679 RESID 44 (F): HA 4.814 4.814 4.993 -0.179 RESID 44 (F): C 173.725 173.725 173.994 -0.269 RESID 44 (F): CA 56.062 56.062 55.398 0.664 RESID 44 (F): CB 37.238 37.238 38.354 -1.116 RESID 44 (F): H 8.130 8.130 7.934 0.196 RESID 45 (P): HA 4.459 4.459 4.381 0.078 RESID 45 (P): C 178.342 178.342 177.412 0.930 RESID 45 (P): CA 64.184 64.184 64.261 -0.077 RESID 45 (P): CB 31.655 31.655 31.873 -0.218 RESID 46 (R): N 116.625 116.625 116.759 -0.134 RESID 46 (R): HA 4.288 4.288 4.307 -0.019 RESID 46 (R): C 176.710 176.710 176.516 0.194 RESID 46 (R): CA 54.969 54.969 55.465 -0.496 RESID 46 (R): CB 29.210 29.210 29.502 -0.292 RESID 46 (R): H 8.710 8.710 8.528 0.182 RESID 47 (A): N 124.605 124.605 122.124 2.481 RESID 47 (A): HA 4.254 4.254 4.379 -0.125 RESID 47 (A): C 178.076 178.076 178.093 -0.017 RESID 47 (A): CA 53.507 53.507 52.878 0.629 RESID 47 (A): CB 18.129 18.129 19.508 -1.379 RESID 47 (A): H 7.738 7.738 7.434 0.304 RESID 48 (T): N 114.737 114.737 114.840 -0.103 RESID 48 (T): HA 4.146 4.146 4.258 -0.112 RESID 48 (T): C 175.612 175.612 174.818 0.794 RESID 48 (T): CA 62.417 62.417 62.885 -0.467 RESID 48 (T): CB 68.210 68.210 69.913 -1.703 RESID 48 (T): H 8.515 8.515 8.546 -0.031 RESID 49 (A): N 122.515 122.515 124.428 -1.913 RESID 49 (A): HA 4.455 4.455 4.777 -0.322 RESID 49 (A): C 175.168 175.168 174.966 0.202 RESID 49 (A): CA 52.868 52.868 51.209 1.659 RESID 49 (A): CB 21.159 21.159 21.506 -0.347 RESID 49 (A): H 7.431 7.431 7.525 -0.094 RESID 50 (I): N 121.551 121.551 117.942 3.609 RESID 50 (I): HA 4.532 4.532 5.342 -0.810 RESID 50 (I): C 174.140 174.140 174.604 -0.464 RESID 50 (I): CA 61.184 61.184 60.318 0.866 RESID 50 (I): CB 41.809 41.809 40.931 0.878 RESID 50 (I): H 8.130 8.130 8.292 -0.162 RESID 51 (K): N 129.068 129.068 123.265 5.803 RESID 51 (K): HA 4.545 4.545 4.777 -0.232 RESID 51 (K): C 173.919 173.919 173.573 0.346 RESID 51 (K): CA 55.426 55.426 53.793 1.633 RESID 51 (K): CB 35.349 35.349 35.382 -0.033 RESID 51 (K): H 9.165 9.165 8.878 0.287 RESID 52 (V): N 128.257 128.257 120.987 7.270 RESID 52 (V): HA 4.736 4.736 4.828 -0.092 RESID 52 (V): C 174.502 174.502 176.119 -1.617 RESID 52 (V): CA 60.864 60.864 61.181 -0.317 RESID 52 (V): CB 33.819 33.819 34.989 -1.170 RESID 52 (V): H 8.504 8.504 8.583 -0.079 RESID 53 (T): N 121.708 121.708 121.952 -0.244 RESID 53 (T): HA 4.788 4.788 4.683 0.105 RESID 53 (T): C 173.526 173.526 172.956 0.570 RESID 53 (T): CA 60.532 60.532 61.134 -0.602 RESID 53 (T): CB 71.567 71.567 71.204 0.363 RESID 53 (T): H 8.855 8.855 8.839 0.016 RESID 54 (D): N 130.748 130.748 128.109 2.639 RESID 54 (D): HA 4.404 4.404 4.574 -0.170 RESID 54 (D): C 176.566 176.566 176.217 0.349 RESID 54 (D): CA 54.463 54.463 54.522 -0.059 RESID 54 (D): CB 39.418 39.418 41.459 -2.041 RESID 54 (D): H 11.385 11.385 8.833 2.552 RESID 55 (I): N 123.664 123.664 120.319 3.345 RESID 55 (I): HA 4.652 4.652 4.482 0.170 RESID 55 (I): C 175.057 175.057 174.683 0.374 RESID 55 (I): CA 61.001 61.001 59.380 1.621 RESID 55 (I): CB 36.276 36.276 37.832 -1.556 RESID 55 (I): H 7.937 7.937 7.969 -0.032 RESID 56 (S): N 117.981 117.981 117.176 0.805 RESID 56 (S): HA 4.662 4.662 4.704 -0.042 RESID 56 (S): C 175.119 175.119 175.445 -0.326 RESID 56 (S): CA 56.523 56.523 57.217 -0.694 RESID 56 (S): CB 64.537 64.537 64.330 0.207 RESID 56 (S): H 9.400 9.400 8.735 0.665 RESID 57 (G): N 111.641 111.641 111.771 -0.130 RESID 57 (G): C 175.080 175.080 175.227 -0.147 RESID 57 (G): CA 46.060 46.060 46.672 -0.612 RESID 57 (G): H 8.516 8.516 8.356 0.160 RESID 58 (G): N 106.115 106.115 106.468 -0.353 RESID 58 (G): C 174.502 174.502 173.987 0.515 RESID 58 (G): CA 45.570 45.570 44.740 0.830 RESID 58 (G): H 7.661 7.661 8.022 -0.361 RESID 59 (C): N 114.761 114.761 117.345 -2.584 RESID 59 (C): HA 4.473 4.473 4.621 -0.148 RESID 59 (C): C 175.368 175.368 174.992 0.376 RESID 59 (C): CA 58.541 58.541 58.915 -0.374 RESID 59 (C): CB 27.770 27.770 29.606 -1.836 RESID 59 (C): H 7.020 7.020 7.674 -0.654 RESID 60 (G): N 113.138 113.138 110.032 3.106 RESID 60 (G): C 172.663 172.663 174.074 -1.411 RESID 60 (G): CA 45.436 45.436 45.562 -0.126 RESID 60 (G): H 9.370 9.370 8.301 1.069 RESID 61 (A): N 120.750 120.750 122.558 -1.808 RESID 61 (A): HA 4.216 4.216 4.473 -0.257 RESID 61 (A): C 177.156 177.156 176.941 0.215 RESID 61 (A): CA 52.548 52.548 53.162 -0.614 RESID 61 (A): CB 19.803 19.803 19.397 0.406 RESID 61 (A): H 7.730 7.730 8.178 -0.448 RESID 62 (M): N 114.614 114.614 117.773 -3.159 RESID 62 (M): HA 4.854 4.854 4.575 0.279 RESID 62 (M): C 173.703 173.703 174.178 -0.475 RESID 62 (M): CA 54.507 54.507 54.823 -0.316 RESID 62 (M): CB 36.533 36.533 33.807 2.726 RESID 62 (M): H 7.077 7.077 7.581 -0.504 RESID 63 (Y): N 118.752 118.752 119.923 -1.171 RESID 63 (Y): HA 5.265 5.265 5.240 0.025 RESID 63 (Y): C 173.969 173.969 174.392 -0.423 RESID 63 (Y): CA 56.523 56.523 56.832 -0.309 RESID 63 (Y): CB 42.229 42.229 43.082 -0.853 RESID 63 (Y): H 7.568 7.568 8.373 -0.805 RESID 64 (E): N 122.144 122.144 123.001 -0.857 RESID 64 (E): HA 5.245 5.245 5.264 -0.019 RESID 64 (E): C 175.035 175.035 175.282 -0.247 RESID 64 (E): CA 54.650 54.650 55.070 -0.420 RESID 64 (E): CB 32.466 32.466 31.896 0.570 RESID 64 (E): H 9.509 9.509 9.186 0.323 RESID 65 (I): N 128.373 128.373 128.031 0.342 RESID 65 (I): HA 4.607 4.607 4.976 -0.369 RESID 65 (I): C 173.304 173.304 174.465 -1.161 RESID 65 (I): CA 59.082 59.082 60.207 -1.125 RESID 65 (I): CB 40.172 40.172 41.694 -1.522 RESID 65 (I): H 9.125 9.125 9.358 -0.233 RESID 66 (K): N 126.873 126.873 127.203 -0.330 RESID 66 (K): HA 5.516 5.516 5.315 0.201 RESID 66 (K): C 175.346 175.346 175.313 0.033 RESID 66 (K): CA 54.330 54.330 55.442 -1.112 RESID 66 (K): CB 33.857 33.857 35.051 -1.194 RESID 66 (K): H 8.990 8.990 8.969 0.021 RESID 67 (I): N 121.723 121.723 122.879 -1.156 RESID 67 (I): HA 4.904 4.904 5.287 -0.383 RESID 67 (I): C 172.593 172.593 174.665 -2.072 RESID 67 (I): CA 59.301 59.301 59.185 0.116 RESID 67 (I): CB 41.682 41.682 42.391 -0.709 RESID 67 (I): H 8.292 8.292 9.160 -0.868 RESID 68 (E): N 129.053 129.053 123.850 5.203 RESID 68 (E): HA 5.271 5.271 5.241 0.030 RESID 68 (E): C 175.745 175.745 174.439 1.306 RESID 68 (E): CA 53.325 53.325 55.902 -2.577 RESID 68 (E): CB 32.772 32.772 33.594 -0.822 RESID 68 (E): H 8.577 8.577 8.648 -0.071 RESID 69 (S): N 115.327 115.327 120.699 -5.372 RESID 69 (S): HA 4.672 4.672 4.951 -0.279 RESID 69 (S): C 175.271 175.271 174.185 1.086 RESID 69 (S): CA 57.391 57.391 56.751 0.640 RESID 69 (S): CB 62.943 62.943 65.032 -2.090 RESID 69 (S): H 8.743 8.743 9.187 -0.444 RESID 70 (E): N 129.533 129.533 127.646 1.887 RESID 70 (E): HA 4.055 4.055 4.197 -0.142 RESID 70 (E): C 177.987 177.987 176.946 1.041 RESID 70 (E): CA 58.657 58.657 58.597 0.060 RESID 70 (E): CB 29.161 29.161 29.026 0.135 RESID 70 (E): H 9.744 9.744 9.283 0.461 RESID 71 (E): N 119.504 119.504 118.450 1.054 RESID 71 (E): HA 3.932 3.932 4.214 -0.282 RESID 71 (E): C 176.098 176.098 177.794 -1.696 RESID 71 (E): CA 57.939 57.939 57.228 0.711 RESID 71 (E): CB 28.561 28.561 29.702 -1.141 RESID 71 (E): H 8.999 8.999 7.559 1.440 RESID 72 (F): N 115.889 115.889 119.263 -3.374 RESID 72 (F): HA 4.529 4.529 4.556 -0.027 RESID 72 (F): C 175.140 175.140 176.348 -1.208 RESID 72 (F): CA 55.493 55.493 57.941 -2.449 RESID 72 (F): CB 37.633 37.633 39.230 -1.597 RESID 72 (F): H 6.983 6.983 7.925 -0.942 RESID 73 (K): N 120.336 120.336 118.894 1.442 RESID 73 (K): HA 3.900 3.900 4.206 -0.306 RESID 73 (K): C 176.137 176.137 177.878 -1.741 RESID 73 (K): CA 58.442 58.442 58.168 0.274 RESID 73 (K): CB 32.609 32.609 32.243 0.366 RESID 73 (K): H 7.501 7.501 8.170 -0.669 RESID 74 (E): N 115.890 115.890 120.051 -4.161 RESID 74 (E): HA 3.904 3.904 4.360 -0.456 RESID 74 (E): C 175.048 175.048 175.259 -0.211 RESID 74 (E): CA 57.117 57.117 55.724 1.393 RESID 74 (E): CB 27.154 27.154 28.920 -1.766 RESID 74 (E): H 8.745 8.745 8.533 0.212 RESID 75 (K): N 117.415 117.415 119.999 -2.584 RESID 75 (K): HA 4.612 4.612 4.550 0.062 RESID 75 (K): C 176.881 176.881 175.942 0.939 RESID 75 (K): CA 53.781 53.781 54.433 -0.652 RESID 75 (K): CB 34.664 34.664 34.471 0.193 RESID 75 (K): H 7.440 7.440 7.549 -0.109 RESID 76 (R): N 122.653 122.653 123.363 -0.710 RESID 76 (R): HA 4.347 4.347 4.301 0.046 RESID 76 (R): C 178.209 178.209 177.304 0.905 RESID 76 (R): CA 55.381 55.381 56.148 -0.767 RESID 76 (R): CB 30.540 30.540 30.732 -0.192 RESID 76 (R): H 8.792 8.792 8.670 0.122 RESID 77 (T): HA 3.819 3.819 3.584 0.235 RESID 77 (T): C 175.434 175.434 176.401 -0.967 RESID 77 (T): CA 67.427 67.427 66.793 0.634 RESID 77 (T): CB 67.981 67.981 68.423 -0.442 RESID 78 (V): N 116.135 116.135 121.080 -4.945 RESID 78 (V): HA 3.607 3.607 3.889 -0.282 RESID 78 (V): C 177.854 177.854 177.263 0.591 RESID 78 (V): CA 65.341 65.341 65.844 -0.503 RESID 78 (V): CB 30.773 30.773 31.270 -0.497 RESID 78 (V): H 8.291 8.291 8.183 0.108 RESID 79 (Q): N 119.013 119.013 117.039 1.974 RESID 79 (Q): HA 4.107 4.107 4.155 -0.048 RESID 79 (Q): C 178.535 178.535 178.690 -0.155 RESID 79 (Q): CA 58.076 58.076 59.063 -0.987 RESID 79 (Q): CB 29.176 29.176 28.507 0.669 RESID 79 (Q): H 6.710 6.710 8.337 -1.627 RESID 80 (Q): N 119.825 119.825 119.761 0.064 RESID 80 (Q): HA 3.954 3.954 4.156 -0.202 RESID 80 (Q): C 177.940 177.940 178.370 -0.430 RESID 80 (Q): CA 58.465 58.465 58.755 -0.290 RESID 80 (Q): CB 26.975 26.975 28.656 -1.681 RESID 80 (Q): H 7.939 7.939 8.151 -0.212 RESID 81 (H): N 116.655 116.655 119.078 -2.423 RESID 81 (H): HA 3.951 3.951 4.043 -0.092 RESID 81 (H): C 177.811 177.811 177.690 0.121 RESID 81 (H): CA 58.762 58.762 58.473 0.289 RESID 81 (H): CB 30.169 30.169 29.837 0.332 RESID 81 (H): H 8.306 8.306 8.095 0.211 RESID 82 (Q): N 119.582 119.582 119.073 0.509 RESID 82 (Q): HA 4.091 4.091 4.038 0.053 RESID 82 (Q): C 178.018 178.018 178.177 -0.159 RESID 82 (Q): CA 58.932 58.932 58.802 0.130 RESID 82 (Q): CB 27.469 27.469 27.930 -0.461 RESID 82 (Q): H 7.934 7.934 8.385 -0.451 RESID 83 (M): N 117.992 117.992 117.409 0.583 RESID 83 (M): HA 4.064 4.064 4.322 -0.258 RESID 83 (M): C 179.230 179.230 178.672 0.558 RESID 83 (M): CA 59.465 59.465 59.486 -0.021 RESID 83 (M): CB 34.026 34.026 32.722 1.304 RESID 83 (M): H 7.928 7.928 7.871 0.057 RESID 84 (V): N 120.650 120.650 119.368 1.282 RESID 84 (V): HA 3.580 3.580 4.030 -0.450 RESID 84 (V): C 176.333 176.333 177.932 -1.599 RESID 84 (V): CA 66.895 66.895 65.627 1.268 RESID 84 (V): CB 31.189 31.189 30.894 0.295 RESID 84 (V): H 7.444 7.444 7.706 -0.262 RESID 85 (N): N 117.636 117.636 118.500 -0.864 RESID 85 (N): HA 4.060 4.060 4.426 -0.366 RESID 85 (N): C 178.004 178.004 177.788 0.216 RESID 85 (N): CA 56.797 56.797 56.559 0.238 RESID 85 (N): CB 38.563 38.563 38.595 -0.032 RESID 85 (N): H 8.354 8.354 8.367 -0.013 RESID 86 (Q): N 116.916 116.916 119.201 -2.285 RESID 86 (Q): HA 3.842 3.842 4.112 -0.270 RESID 86 (Q): C 178.163 178.163 177.743 0.420 RESID 86 (Q): CA 58.442 58.442 58.274 0.168 RESID 86 (Q): CB 27.820 27.820 28.498 -0.678 RESID 86 (Q): H 8.524 8.524 8.272 0.252 RESID 87 (A): N 120.266 120.266 121.162 -0.896 RESID 87 (A): HA 3.984 3.984 4.131 -0.147 RESID 87 (A): C 178.159 178.159 178.586 -0.427 RESID 87 (A): CA 54.238 54.238 54.826 -0.588 RESID 87 (A): CB 18.578 18.578 18.936 -0.358 RESID 87 (A): H 7.484 7.484 7.781 -0.297 RESID 88 (L): N 113.307 113.307 113.809 -0.502 RESID 88 (L): HA 4.354 4.354 4.620 -0.266 RESID 88 (L): C 177.310 177.310 177.690 -0.380 RESID 88 (L): CA 54.113 54.113 54.669 -0.556 RESID 88 (L): CB 42.346 42.346 41.414 0.932 RESID 88 (L): H 7.196 7.196 7.481 -0.285 RESID 89 (K): N 120.127 120.127 123.061 -2.934 RESID 89 (K): HA 3.966 3.966 4.171 -0.205 RESID 89 (K): C 177.161 177.161 177.493 -0.332 RESID 89 (K): CA 59.402 59.402 59.981 -0.579 RESID 89 (K): CB 32.105 32.105 32.208 -0.103 RESID 89 (K): H 7.338 7.338 7.557 -0.219 RESID 90 (E): N 115.917 115.917 115.313 0.604 RESID 90 (E): HA 4.092 4.092 4.216 -0.124 RESID 90 (E): C 176.879 176.879 177.448 -0.569 RESID 90 (E): CA 57.387 57.387 58.083 -0.696 RESID 90 (E): CB 28.809 28.809 29.814 -1.005 RESID 90 (E): H 8.240 8.240 8.231 0.009 RESID 91 (E): N 118.001 118.001 117.712 0.289 RESID 91 (E): HA 4.203 4.203 4.400 -0.197 RESID 91 (E): C 176.544 176.544 176.967 -0.423 RESID 91 (E): CA 56.723 56.723 57.395 -0.672 RESID 91 (E): CB 30.720 30.720 32.136 -1.416 RESID 91 (E): H 7.640 7.640 7.971 -0.331 RESID 92 (I): N 118.184 118.184 118.618 -0.434 RESID 92 (I): HA 4.092 4.092 4.499 -0.407 RESID 92 (I): C 175.564 175.564 175.206 0.358 RESID 92 (I): CA 59.988 59.988 60.172 -0.184 RESID 92 (I): CB 37.540 37.540 40.750 -3.210 RESID 92 (I): H 7.903 7.903 8.024 -0.121 RESID 93 (K): N 122.921 122.921 123.812 -0.891 RESID 93 (K): HA 4.089 4.089 4.332 -0.243 RESID 93 (K): C 177.055 177.055 177.463 -0.408 RESID 93 (K): CA 57.726 57.726 57.032 0.694 RESID 93 (K): CB 32.115 32.115 33.177 -1.062 RESID 93 (K): H 8.047 8.047 8.663 -0.616 RESID 94 (E): N 117.376 117.376 121.952 -4.576 RESID 94 (E): HA 4.295 4.295 4.396 -0.101 RESID 94 (E): C 175.931 175.931 176.563 -0.632 RESID 94 (E): CA 55.335 55.335 55.574 -0.239 RESID 94 (E): CB 29.133 29.133 28.525 0.608 RESID 94 (E): H 7.884 7.884 8.550 -0.666 RESID 95 (M): N 120.642 120.642 120.569 0.073 RESID 95 (M): HA 4.275 4.275 4.305 -0.030 RESID 95 (M): C 176.100 176.100 177.636 -1.536 RESID 95 (M): CA 56.024 56.024 56.631 -0.607 RESID 95 (M): CB 32.118 32.118 31.932 0.186 RESID 95 (M): H 8.080 8.080 7.962 0.118 RESID 96 (H): N 119.198 119.198 118.705 0.493 RESID 96 (H): HA 4.641 4.641 4.310 0.331 RESID 96 (H): C 175.568 175.568 176.240 -0.672 RESID 96 (H): CA 56.415 56.415 58.183 -1.768 RESID 96 (H): CB 30.204 30.204 29.604 0.600 RESID 96 (H): H 8.441 8.441 8.238 0.203 RESID 97 (G): N 107.376 107.376 105.926 1.450 RESID 97 (G): C 171.839 171.839 173.491 -1.652 RESID 97 (G): CA 45.353 45.353 45.069 0.284 RESID 97 (G): H 7.835 7.835 8.369 -0.534 RESID 98 (L): N 117.924 117.924 120.739 -2.815 RESID 98 (L): HA 5.040 5.040 5.043 -0.003 RESID 98 (L): C 176.180 176.180 176.304 -0.124 RESID 98 (L): CA 53.515 53.515 53.887 -0.372 RESID 98 (L): CB 44.480 44.480 43.053 1.427 RESID 98 (L): H 7.678 7.678 7.131 0.547 RESID 99 (R): N 125.090 125.090 124.732 0.358 RESID 99 (R): HA 4.374 4.374 4.436 -0.062 RESID 99 (R): C 173.637 173.637 174.057 -0.420 RESID 99 (R): CA 54.832 54.832 54.752 0.080 RESID 99 (R): CB 31.324 31.324 31.457 -0.133 RESID 99 (R): H 8.672 8.672 9.034 -0.362 RESID 100 (I): N 125.119 125.119 124.036 1.083 RESID 100 (I): HA 4.205 4.205 5.090 -0.885 RESID 100 (I): C 173.489 173.489 175.005 -1.516 RESID 100 (I): CA 60.909 60.909 59.392 1.517 RESID 100 (I): CB 39.953 39.953 39.840 0.113 RESID 100 (I): H 8.063 8.063 8.082 -0.019 RESID 101 (F): N 125.171 125.171 126.187 -1.016 RESID 101 (F): HA 4.717 4.717 4.949 -0.232 RESID 101 (F): C 174.791 174.791 174.482 0.309 RESID 101 (F): CA 56.432 56.432 57.081 -0.649 RESID 101 (F): CB 40.118 40.118 42.036 -1.919 RESID 101 (F): H 8.984 8.984 9.224 -0.240 RESID 102 (T): N 115.901 115.901 114.257 1.644 RESID 102 (T): HA 5.122 5.122 5.378 -0.256 RESID 102 (T): C 174.236 174.236 173.574 0.662 RESID 102 (T): CA 58.625 58.625 59.746 -1.121 RESID 102 (T): CB 69.201 69.201 70.917 -1.716 RESID 102 (T): H 8.503 8.503 8.429 0.074 RESID 103 (S): N 112.894 112.894 116.239 -3.345 RESID 103 (S): HA 4.650 4.650 4.698 -0.048 RESID 103 (S): C 172.161 172.161 172.040 0.121 RESID 103 (S): CA 56.980 56.980 57.350 -0.370 RESID 103 (S): CB 65.058 65.058 65.312 -0.255 RESID 103 (S): H 8.271 8.271 8.413 -0.142 RESID 104 (V): N 117.941 117.941 119.881 -1.940 RESID 104 (V): HA 4.655 4.655 4.707 -0.052 RESID 104 (V): C 174.270 174.270 173.809 0.461 RESID 104 (V): CA 58.442 58.442 58.347 0.095 RESID 104 (V): CB 32.695 32.695 35.810 -3.115 RESID 104 (V): H 8.219 8.219 8.350 -0.131 RESID 105 (P): HA 4.251 4.251 4.602 -0.351 RESID 105 (P): C 176.123 176.123 175.998 0.125 RESID 105 (P): CA 62.783 62.783 62.879 -0.096 RESID 105 (P): CB 31.632 31.632 31.333 0.299 RESID 106 (K): N 123.090 123.090 123.836 -0.746 RESID 106 (K): HA 4.135 4.135 4.494 -0.359 RESID 106 (K): C 175.457 175.457 176.259 -0.802 RESID 106 (K): CA 56.133 56.133 56.091 0.042 RESID 106 (K): CB 32.573 32.573 33.641 -1.068 RESID 106 (K): H 8.446 8.446 8.432 0.014 N HA C CA CB H RESID 29 (Q): 0.618 0.484 0.869 -1.831 2.041 -0.098 RESID 30 (T): 1.329 -0.219 -0.328 0.934 -0.879 1.272 RESID 31 (E): 0.451 -0.233 0.854 0.232 -0.589 -0.075 RESID 32 (G): -0.910 ----- -0.419 0.425 ----- -0.157 RESID 33 (E): -2.329 -0.278 2.016 -0.352 0.152 0.130 RESID 34 (L): 3.140 -0.240 -0.435 0.535 -0.177 0.827 RESID 35 (R): 1.455 -0.001 -0.264 -0.147 -0.052 0.642 RESID 36 (V): -0.117 -0.443 -0.598 0.212 -0.188 -0.333 RESID 37 (T): -1.966 0.433 -2.274 0.991 -0.510 0.066 RESID 38 (Q): -0.505 -0.324 -0.160 -0.182 -1.249 -0.110 RESID 39 (I): -0.346 -0.161 0.796 0.075 -0.033 0.102 RESID 40 (L): -3.641 -0.063 -1.057 -0.715 0.333 -0.322 RESID 41 (K): 2.063 -0.248 0.282 -0.597 -0.106 0.580 RESID 42 (E): -1.131 -0.314 -0.087 0.463 -0.911 -0.212 RESID 43 (K): -1.651 -0.022 -1.664 -0.831 -0.457 -0.338 RESID 44 (F): 0.679 -0.179 -0.269 0.664 -1.116 0.196 RESID 45 (P): ----- 0.078 0.930 -0.077 -0.218 ----- RESID 46 (R): -0.134 -0.019 0.194 -0.496 -0.292 0.182 RESID 47 (A): 2.481 -0.125 -0.017 0.629 -1.379 0.304 RESID 48 (T): -0.103 -0.112 0.794 -0.467 -1.703 -0.031 RESID 49 (A): -1.913 -0.322 0.202 1.659 -0.347 -0.094 RESID 50 (I): 3.609 -0.810 -0.464 0.866 0.878 -0.162 RESID 51 (K): 5.803 -0.232 0.346 1.633 -0.033 0.287 RESID 52 (V): 7.270 -0.092 -1.617 -0.317 -1.170 -0.079 RESID 53 (T): -0.244 0.105 0.570 -0.602 0.363 0.016 RESID 54 (D): 2.639 -0.170 0.349 -0.059 -2.041 2.552 RESID 55 (I): 3.345 0.170 0.374 1.621 -1.556 -0.032 RESID 56 (S): 0.805 -0.042 -0.326 -0.694 0.207 0.665 RESID 57 (G): -0.130 ----- -0.147 -0.612 ----- 0.160 RESID 58 (G): -0.353 ----- 0.515 0.830 ----- -0.361 RESID 59 (C): -2.584 -0.148 0.376 -0.374 -1.836 -0.654 RESID 60 (G): 3.106 ----- -1.411 -0.126 ----- 1.069 RESID 61 (A): -1.808 -0.257 0.215 -0.614 0.406 -0.448 RESID 62 (M): -3.159 0.279 -0.475 -0.316 2.726 -0.504 RESID 63 (Y): -1.171 0.025 -0.423 -0.309 -0.853 -0.805 RESID 64 (E): -0.857 -0.019 -0.247 -0.420 0.570 0.323 RESID 65 (I): 0.342 -0.369 -1.161 -1.125 -1.522 -0.233 RESID 66 (K): -0.330 0.201 0.033 -1.112 -1.194 0.021 RESID 67 (I): -1.156 -0.383 -2.072 0.116 -0.709 -0.868 RESID 68 (E): 5.203 0.030 1.306 -2.577 -0.822 -0.071 RESID 69 (S): -5.372 -0.279 1.086 0.640 -2.090 -0.444 RESID 70 (E): 1.887 -0.142 1.041 0.060 0.135 0.461 RESID 71 (E): 1.054 -0.282 -1.696 0.711 -1.141 1.440 RESID 72 (F): -3.374 -0.027 -1.208 -2.449 -1.597 -0.942 RESID 73 (K): 1.442 -0.306 -1.741 0.274 0.366 -0.669 RESID 74 (E): -4.161 -0.456 -0.211 1.393 -1.766 0.212 RESID 75 (K): -2.584 0.062 0.939 -0.652 0.193 -0.109 RESID 76 (R): -0.710 0.046 0.905 -0.767 -0.192 0.122 RESID 77 (T): ----- 0.235 -0.967 0.634 -0.442 ----- RESID 78 (V): -4.945 -0.282 0.591 -0.503 -0.497 0.108 RESID 79 (Q): 1.974 -0.048 -0.155 -0.987 0.669 -1.627 RESID 80 (Q): 0.064 -0.202 -0.430 -0.290 -1.681 -0.212 RESID 81 (H): -2.423 -0.092 0.121 0.289 0.332 0.211 RESID 82 (Q): 0.509 0.053 -0.159 0.130 -0.461 -0.451 RESID 83 (M): 0.583 -0.258 0.558 -0.021 1.304 0.057 RESID 84 (V): 1.282 -0.450 -1.599 1.268 0.295 -0.262 RESID 85 (N): -0.864 -0.366 0.216 0.238 -0.032 -0.013 RESID 86 (Q): -2.285 -0.270 0.420 0.168 -0.678 0.252 RESID 87 (A): -0.896 -0.147 -0.427 -0.588 -0.358 -0.297 RESID 88 (L): -0.502 -0.266 -0.380 -0.556 0.932 -0.285 RESID 89 (K): -2.934 -0.205 -0.332 -0.579 -0.103 -0.219 RESID 90 (E): 0.604 -0.124 -0.569 -0.696 -1.005 0.009 RESID 91 (E): 0.289 -0.197 -0.423 -0.672 -1.416 -0.331 RESID 92 (I): -0.434 -0.407 0.358 -0.184 -3.210 -0.121 RESID 93 (K): -0.891 -0.243 -0.408 0.694 -1.062 -0.616 RESID 94 (E): -4.576 -0.101 -0.632 -0.239 0.608 -0.666 RESID 95 (M): 0.073 -0.030 -1.536 -0.607 0.186 0.118 RESID 96 (H): 0.493 0.331 -0.672 -1.768 0.600 0.203 RESID 97 (G): 1.450 ----- -1.652 0.284 ----- -0.534 RESID 98 (L): -2.815 -0.003 -0.124 -0.372 1.427 0.547 RESID 99 (R): 0.358 -0.062 -0.420 0.080 -0.133 -0.362 RESID 100 (I): 1.083 -0.885 -1.516 1.517 0.113 -0.019 RESID 101 (F): -1.016 -0.232 0.309 -0.649 -1.919 -0.240 RESID 102 (T): 1.644 -0.256 0.662 -1.121 -1.716 0.074 RESID 103 (S): -3.345 -0.048 0.121 -0.370 -0.255 -0.142 RESID 104 (V): -1.940 -0.052 0.461 0.095 -3.115 -0.131 RESID 105 (P): ----- -0.351 0.125 -0.096 0.299 ----- RESID 106 (K): -0.746 -0.359 -0.802 0.042 -1.068 0.014 DATA CS_STAT_INFO N RMS: 2.345 ppm Count: 75 Average Difference: 0.190 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 84 Average Difference: 0.128 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 79 Average Difference: 0.197 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 79 Average Difference: 0.122 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 74 Average Difference: 0.439 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 75 Average Difference: 0.019 +/- 0.563 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.520 -0.246 RESID 28 (T): C 174.236 174.236 173.258 0.978 RESID 28 (T): CA 61.643 61.643 61.699 -0.056 RESID 28 (T): CB 69.482 69.482 70.380 -0.898 RESID 29 (Q): N 123.443 123.443 122.206 1.237 RESID 29 (Q): HA 4.673 4.673 4.824 -0.151 RESID 29 (Q): C 176.344 176.344 175.295 1.049 RESID 29 (Q): CA 55.783 55.783 54.560 1.223 RESID 29 (Q): CB 31.427 31.427 32.042 -0.615 RESID 29 (Q): H 8.394 8.394 8.502 -0.108 RESID 30 (T): N 114.633 114.633 112.602 2.031 RESID 30 (T): HA 4.389 4.389 4.650 -0.261 RESID 30 (T): C 174.880 174.880 175.221 -0.341 RESID 30 (T): CA 60.544 60.544 60.685 -0.141 RESID 30 (T): CB 70.437 70.437 71.402 -0.965 RESID 30 (T): H 9.253 9.253 8.332 0.921 RESID 31 (E): N 120.392 120.392 120.619 -0.227 RESID 31 (E): HA 3.919 3.919 4.065 -0.146 RESID 31 (E): C 179.428 179.428 178.754 0.674 RESID 31 (E): CA 59.539 59.539 59.185 0.354 RESID 31 (E): CB 28.871 28.871 29.467 -0.596 RESID 31 (E): H 8.901 8.901 8.911 -0.010 RESID 32 (G): N 107.333 107.333 108.855 -1.522 RESID 32 (G): C 175.276 175.276 175.794 -0.518 RESID 32 (G): CA 46.973 46.973 46.638 0.335 RESID 32 (G): H 8.551 8.551 8.621 -0.070 RESID 33 (E): N 120.504 120.504 123.043 -2.539 RESID 33 (E): HA 3.578 3.578 3.843 -0.265 RESID 33 (E): C 180.760 180.760 178.793 1.967 RESID 33 (E): CA 59.356 59.356 59.693 -0.337 RESID 33 (E): CB 29.835 29.835 29.734 0.101 RESID 33 (E): H 8.094 8.094 8.291 -0.197 RESID 34 (L): N 121.855 121.855 119.124 2.731 RESID 34 (L): HA 3.812 3.812 4.020 -0.208 RESID 34 (L): C 178.510 178.510 178.793 -0.283 RESID 34 (L): CA 58.122 58.122 57.716 0.406 RESID 34 (L): CB 41.337 41.337 41.395 -0.058 RESID 34 (L): H 8.281 8.281 7.403 0.878 RESID 35 (R): N 121.316 121.316 119.762 1.554 RESID 35 (R): HA 3.934 3.934 3.920 0.014 RESID 35 (R): C 178.409 178.409 178.866 -0.457 RESID 35 (R): CA 59.175 59.175 59.369 -0.194 RESID 35 (R): CB 29.798 29.798 29.878 -0.080 RESID 35 (R): H 8.203 8.203 7.965 0.238 RESID 36 (V): N 118.084 118.084 117.987 0.097 RESID 36 (V): HA 3.182 3.182 3.726 -0.544 RESID 36 (V): C 177.214 177.214 178.082 -0.868 RESID 36 (V): CA 66.712 66.712 66.495 0.217 RESID 36 (V): CB 31.040 31.040 31.026 0.014 RESID 36 (V): H 8.127 8.127 8.409 -0.282 RESID 37 (T): N 115.067 115.067 117.369 -2.302 RESID 37 (T): HA 4.281 4.281 3.909 0.372 RESID 37 (T): C 174.631 174.631 176.834 -2.203 RESID 37 (T): CA 68.220 68.220 67.262 0.958 RESID 37 (T): CB 68.024 68.024 68.429 -0.405 RESID 37 (T): H 7.766 7.766 8.050 -0.284 RESID 38 (Q): N 119.900 119.900 120.470 -0.570 RESID 38 (Q): HA 3.780 3.780 4.103 -0.323 RESID 38 (Q): C 178.410 178.410 178.696 -0.286 RESID 38 (Q): CA 58.951 58.951 59.286 -0.335 RESID 38 (Q): CB 27.478 27.478 28.455 -0.977 RESID 38 (Q): H 7.975 7.975 8.419 -0.444 RESID 39 (I): N 119.603 119.603 120.026 -0.423 RESID 39 (I): HA 3.649 3.649 3.803 -0.154 RESID 39 (I): C 178.334 178.334 177.535 0.799 RESID 39 (I): CA 64.519 64.519 64.351 0.168 RESID 39 (I): CB 37.924 37.924 37.980 -0.056 RESID 39 (I): H 7.757 7.757 7.531 0.226 RESID 40 (L): N 117.998 117.998 122.069 -4.071 RESID 40 (L): HA 3.983 3.983 4.028 -0.045 RESID 40 (L): C 178.009 178.009 179.050 -1.041 RESID 40 (L): CA 57.879 57.879 58.496 -0.617 RESID 40 (L): CB 41.708 41.708 41.363 0.345 RESID 40 (L): H 7.950 7.950 8.535 -0.585 RESID 41 (K): N 119.079 119.079 116.893 2.186 RESID 41 (K): HA 3.778 3.778 4.059 -0.281 RESID 41 (K): C 178.645 178.645 178.431 0.214 RESID 41 (K): CA 58.853 58.853 59.331 -0.478 RESID 41 (K): CB 31.973 31.973 32.060 -0.087 RESID 41 (K): H 8.506 8.506 8.114 0.392 RESID 42 (E): N 116.511 116.511 118.104 -1.593 RESID 42 (E): HA 3.902 3.902 4.206 -0.304 RESID 42 (E): C 178.350 178.350 178.451 -0.101 RESID 42 (E): CA 58.222 58.222 57.994 0.228 RESID 42 (E): CB 29.245 29.245 30.068 -0.823 RESID 42 (E): H 7.394 7.394 7.616 -0.222 RESID 43 (K): N 116.802 116.802 118.333 -1.531 RESID 43 (K): HA 3.920 3.920 3.976 -0.056 RESID 43 (K): C 175.427 175.427 177.267 -1.840 RESID 43 (K): CA 56.066 56.066 57.068 -1.002 RESID 43 (K): CB 32.406 32.406 32.971 -0.565 RESID 43 (K): H 7.825 7.825 8.213 -0.388 RESID 44 (F): N 117.654 117.654 116.195 1.459 RESID 44 (F): HA 4.814 4.814 4.984 -0.170 RESID 44 (F): C 173.725 173.725 173.831 -0.106 RESID 44 (F): CA 56.062 56.062 55.542 0.520 RESID 44 (F): CB 37.238 37.238 38.336 -1.098 RESID 44 (F): H 8.130 8.130 8.033 0.097 RESID 45 (P): HA 4.459 4.459 4.472 -0.013 RESID 45 (P): C 178.342 178.342 177.962 0.380 RESID 45 (P): CA 64.184 64.184 64.567 -0.383 RESID 45 (P): CB 31.655 31.655 31.733 -0.078 RESID 46 (R): N 116.625 116.625 117.063 -0.438 RESID 46 (R): HA 4.288 4.288 4.403 -0.115 RESID 46 (R): C 176.710 176.710 176.782 -0.072 RESID 46 (R): CA 54.969 54.969 55.103 -0.134 RESID 46 (R): CB 29.210 29.210 29.479 -0.269 RESID 46 (R): H 8.710 8.710 8.469 0.241 RESID 47 (A): N 124.605 124.605 122.805 1.800 RESID 47 (A): HA 4.254 4.254 4.310 -0.056 RESID 47 (A): C 178.076 178.076 178.653 -0.577 RESID 47 (A): CA 53.507 53.507 52.865 0.642 RESID 47 (A): CB 18.129 18.129 19.672 -1.543 RESID 47 (A): H 7.738 7.738 7.496 0.242 RESID 48 (T): N 114.737 114.737 113.361 1.376 RESID 48 (T): HA 4.146 4.146 4.275 -0.129 RESID 48 (T): C 175.612 175.612 174.796 0.816 RESID 48 (T): CA 62.417 62.417 62.710 -0.293 RESID 48 (T): CB 68.210 68.210 70.051 -1.841 RESID 48 (T): H 8.515 8.515 8.688 -0.173 RESID 49 (A): N 122.515 122.515 124.548 -2.033 RESID 49 (A): HA 4.455 4.455 4.781 -0.326 RESID 49 (A): C 175.168 175.168 174.925 0.243 RESID 49 (A): CA 52.868 52.868 51.210 1.658 RESID 49 (A): CB 21.159 21.159 21.342 -0.183 RESID 49 (A): H 7.431 7.431 7.578 -0.147 RESID 50 (I): N 121.551 121.551 117.673 3.878 RESID 50 (I): HA 4.532 4.532 5.111 -0.579 RESID 50 (I): C 174.140 174.140 174.269 -0.129 RESID 50 (I): CA 61.184 61.184 60.572 0.612 RESID 50 (I): CB 41.809 41.809 40.349 1.460 RESID 50 (I): H 8.130 8.130 8.335 -0.205 RESID 51 (K): N 129.068 129.068 124.357 4.711 RESID 51 (K): HA 4.545 4.545 4.772 -0.227 RESID 51 (K): C 173.919 173.919 173.647 0.272 RESID 51 (K): CA 55.426 55.426 54.621 0.805 RESID 51 (K): CB 35.349 35.349 36.006 -0.657 RESID 51 (K): H 9.165 9.165 8.758 0.407 RESID 52 (V): N 128.257 128.257 122.123 6.134 RESID 52 (V): HA 4.736 4.736 4.983 -0.247 RESID 52 (V): C 174.502 174.502 175.586 -1.084 RESID 52 (V): CA 60.864 60.864 60.507 0.357 RESID 52 (V): CB 33.819 33.819 34.880 -1.061 RESID 52 (V): H 8.504 8.504 8.529 -0.025 RESID 53 (T): N 121.708 121.708 120.610 1.098 RESID 53 (T): HA 4.788 4.788 4.752 0.036 RESID 53 (T): C 173.526 173.526 173.193 0.333 RESID 53 (T): CA 60.532 60.532 61.191 -0.659 RESID 53 (T): CB 71.567 71.567 71.612 -0.045 RESID 53 (T): H 8.855 8.855 8.939 -0.084 RESID 54 (D): N 130.748 130.748 126.616 4.132 RESID 54 (D): HA 4.404 4.404 4.327 0.077 RESID 54 (D): C 176.566 176.566 176.480 0.086 RESID 54 (D): CA 54.463 54.463 54.390 0.073 RESID 54 (D): CB 39.418 39.418 40.991 -1.573 RESID 54 (D): H 11.385 11.385 8.968 2.417 RESID 55 (I): N 123.664 123.664 118.727 4.937 RESID 55 (I): HA 4.652 4.652 4.487 0.165 RESID 55 (I): C 175.057 175.057 174.913 0.144 RESID 55 (I): CA 61.001 61.001 59.997 1.004 RESID 55 (I): CB 36.276 36.276 38.007 -1.731 RESID 55 (I): H 7.937 7.937 7.884 0.053 RESID 56 (S): N 117.981 117.981 116.810 1.171 RESID 56 (S): HA 4.662 4.662 4.625 0.037 RESID 56 (S): C 175.119 175.119 174.982 0.137 RESID 56 (S): CA 56.523 56.523 57.344 -0.821 RESID 56 (S): CB 64.537 64.537 64.730 -0.193 RESID 56 (S): H 9.400 9.400 8.399 1.001 RESID 57 (G): N 111.641 111.641 114.570 -2.929 RESID 57 (G): C 175.080 175.080 175.191 -0.111 RESID 57 (G): CA 46.060 46.060 45.536 0.524 RESID 57 (G): H 8.516 8.516 8.743 -0.227 RESID 58 (G): N 106.115 106.115 108.677 -2.562 RESID 58 (G): C 174.502 174.502 174.794 -0.292 RESID 58 (G): CA 45.570 45.570 46.041 -0.471 RESID 58 (G): H 7.661 7.661 8.206 -0.545 RESID 59 (C): N 114.761 114.761 116.098 -1.337 RESID 59 (C): HA 4.473 4.473 4.638 -0.165 RESID 59 (C): C 175.368 175.368 174.858 0.510 RESID 59 (C): CA 58.541 58.541 58.626 -0.085 RESID 59 (C): CB 27.770 27.770 30.673 -2.903 RESID 59 (C): H 7.020 7.020 7.863 -0.843 RESID 60 (G): N 113.138 113.138 109.939 3.199 RESID 60 (G): C 172.663 172.663 174.740 -2.077 RESID 60 (G): CA 45.436 45.436 45.775 -0.339 RESID 60 (G): H 9.370 9.370 8.228 1.142 RESID 61 (A): N 120.750 120.750 120.909 -0.159 RESID 61 (A): HA 4.216 4.216 4.557 -0.341 RESID 61 (A): C 177.156 177.156 176.418 0.738 RESID 61 (A): CA 52.548 52.548 52.553 -0.006 RESID 61 (A): CB 19.803 19.803 19.741 0.062 RESID 61 (A): H 7.730 7.730 7.618 0.112 RESID 62 (M): N 114.614 114.614 118.677 -4.063 RESID 62 (M): HA 4.854 4.854 4.690 0.164 RESID 62 (M): C 173.703 173.703 173.476 0.227 RESID 62 (M): CA 54.507 54.507 54.414 0.093 RESID 62 (M): CB 36.533 36.533 34.490 2.043 RESID 62 (M): H 7.077 7.077 7.332 -0.255 RESID 63 (Y): N 118.752 118.752 122.451 -3.699 RESID 63 (Y): HA 5.265 5.265 5.302 -0.037 RESID 63 (Y): C 173.969 173.969 173.937 0.032 RESID 63 (Y): CA 56.523 56.523 56.748 -0.225 RESID 63 (Y): CB 42.229 42.229 43.256 -1.027 RESID 63 (Y): H 7.568 7.568 8.469 -0.901 RESID 64 (E): N 122.144 122.144 122.487 -0.343 RESID 64 (E): HA 5.245 5.245 5.223 0.022 RESID 64 (E): C 175.035 175.035 175.189 -0.154 RESID 64 (E): CA 54.650 54.650 54.964 -0.314 RESID 64 (E): CB 32.466 32.466 32.214 0.252 RESID 64 (E): H 9.509 9.509 9.159 0.350 RESID 65 (I): N 128.373 128.373 127.964 0.409 RESID 65 (I): HA 4.607 4.607 5.071 -0.464 RESID 65 (I): C 173.304 173.304 174.459 -1.155 RESID 65 (I): CA 59.082 59.082 60.115 -1.033 RESID 65 (I): CB 40.172 40.172 41.685 -1.513 RESID 65 (I): H 9.125 9.125 9.218 -0.093 RESID 66 (K): N 126.873 126.873 126.495 0.378 RESID 66 (K): HA 5.516 5.516 5.303 0.213 RESID 66 (K): C 175.346 175.346 175.424 -0.078 RESID 66 (K): CA 54.330 54.330 55.207 -0.877 RESID 66 (K): CB 33.857 33.857 34.742 -0.885 RESID 66 (K): H 8.990 8.990 8.866 0.124 RESID 67 (I): N 121.723 121.723 121.853 -0.130 RESID 67 (I): HA 4.904 4.904 5.124 -0.220 RESID 67 (I): C 172.593 172.593 174.748 -2.155 RESID 67 (I): CA 59.301 59.301 59.250 0.051 RESID 67 (I): CB 41.682 41.682 42.493 -0.811 RESID 67 (I): H 8.292 8.292 8.950 -0.658 RESID 68 (E): N 129.053 129.053 123.123 5.930 RESID 68 (E): HA 5.271 5.271 5.207 0.064 RESID 68 (E): C 175.745 175.745 174.487 1.258 RESID 68 (E): CA 53.325 53.325 55.998 -2.674 RESID 68 (E): CB 32.772 32.772 33.553 -0.781 RESID 68 (E): H 8.577 8.577 8.553 0.024 RESID 69 (S): N 115.327 115.327 120.344 -5.017 RESID 69 (S): HA 4.672 4.672 4.897 -0.225 RESID 69 (S): C 175.271 175.271 174.582 0.689 RESID 69 (S): CA 57.391 57.391 56.981 0.410 RESID 69 (S): CB 62.943 62.943 64.917 -1.974 RESID 69 (S): H 8.743 8.743 9.027 -0.284 RESID 70 (E): N 129.533 129.533 126.106 3.427 RESID 70 (E): HA 4.055 4.055 4.005 0.050 RESID 70 (E): C 177.987 177.987 178.082 -0.095 RESID 70 (E): CA 58.657 58.657 59.908 -1.251 RESID 70 (E): CB 29.161 29.161 29.662 -0.501 RESID 70 (E): H 9.744 9.744 9.162 0.582 RESID 71 (E): N 119.504 119.504 118.623 0.881 RESID 71 (E): HA 3.932 3.932 4.083 -0.151 RESID 71 (E): C 176.098 176.098 178.388 -2.290 RESID 71 (E): CA 57.939 57.939 58.044 -0.104 RESID 71 (E): CB 28.561 28.561 28.973 -0.412 RESID 71 (E): H 8.999 8.999 7.930 1.069 RESID 72 (F): N 115.889 115.889 119.296 -3.407 RESID 72 (F): HA 4.529 4.529 4.596 -0.067 RESID 72 (F): C 175.140 175.140 176.738 -1.598 RESID 72 (F): CA 55.493 55.493 57.992 -2.499 RESID 72 (F): CB 37.633 37.633 38.807 -1.175 RESID 72 (F): H 6.983 6.983 7.917 -0.934 RESID 73 (K): N 120.336 120.336 119.680 0.656 RESID 73 (K): HA 3.900 3.900 4.231 -0.331 RESID 73 (K): C 176.137 176.137 177.506 -1.369 RESID 73 (K): CA 58.442 58.442 58.725 -0.283 RESID 73 (K): CB 32.609 32.609 32.000 0.609 RESID 73 (K): H 7.501 7.501 7.461 0.040 RESID 74 (E): N 115.890 115.890 119.102 -3.212 RESID 74 (E): HA 3.904 3.904 4.399 -0.495 RESID 74 (E): C 175.048 175.048 175.758 -0.710 RESID 74 (E): CA 57.117 57.117 56.059 1.058 RESID 74 (E): CB 27.154 27.154 29.633 -2.479 RESID 74 (E): H 8.745 8.745 8.470 0.275 RESID 75 (K): N 117.415 117.415 120.198 -2.783 RESID 75 (K): HA 4.612 4.612 4.517 0.095 RESID 75 (K): C 176.881 176.881 176.101 0.780 RESID 75 (K): CA 53.781 53.781 54.740 -0.959 RESID 75 (K): CB 34.664 34.664 33.988 0.676 RESID 75 (K): H 7.440 7.440 7.456 -0.016 RESID 76 (R): N 122.653 122.653 122.552 0.101 RESID 76 (R): HA 4.347 4.347 4.347 0.000 RESID 76 (R): C 178.209 178.209 177.141 1.068 RESID 76 (R): CA 55.381 55.381 55.072 0.309 RESID 76 (R): CB 30.540 30.540 30.193 0.347 RESID 76 (R): H 8.792 8.792 8.567 0.225 RESID 77 (T): HA 3.819 3.819 3.751 0.068 RESID 77 (T): C 175.434 175.434 176.256 -0.822 RESID 77 (T): CA 67.427 67.427 67.255 0.172 RESID 77 (T): CB 67.981 67.981 68.460 -0.479 RESID 78 (V): N 116.135 116.135 121.444 -5.309 RESID 78 (V): HA 3.607 3.607 3.962 -0.355 RESID 78 (V): C 177.854 177.854 177.383 0.471 RESID 78 (V): CA 65.341 65.341 66.062 -0.721 RESID 78 (V): CB 30.773 30.773 31.403 -0.630 RESID 78 (V): H 8.291 8.291 8.244 0.047 RESID 79 (Q): N 119.013 119.013 117.899 1.114 RESID 79 (Q): HA 4.107 4.107 4.132 -0.025 RESID 79 (Q): C 178.535 178.535 178.608 -0.073 RESID 79 (Q): CA 58.076 58.076 59.619 -1.543 RESID 79 (Q): CB 29.176 29.176 28.514 0.662 RESID 79 (Q): H 6.710 6.710 8.346 -1.636 RESID 80 (Q): N 119.825 119.825 119.626 0.199 RESID 80 (Q): HA 3.954 3.954 4.118 -0.164 RESID 80 (Q): C 177.940 177.940 178.578 -0.638 RESID 80 (Q): CA 58.465 58.465 59.017 -0.552 RESID 80 (Q): CB 26.975 26.975 28.378 -1.403 RESID 80 (Q): H 7.939 7.939 8.430 -0.491 RESID 81 (H): N 116.655 116.655 118.719 -2.064 RESID 81 (H): HA 3.951 3.951 4.068 -0.117 RESID 81 (H): C 177.811 177.811 177.730 0.081 RESID 81 (H): CA 58.762 58.762 58.587 0.176 RESID 81 (H): CB 30.169 30.169 29.768 0.401 RESID 81 (H): H 8.306 8.306 8.064 0.242 RESID 82 (Q): N 119.582 119.582 119.164 0.418 RESID 82 (Q): HA 4.091 4.091 4.025 0.066 RESID 82 (Q): C 178.018 178.018 177.992 0.026 RESID 82 (Q): CA 58.932 58.932 58.857 0.075 RESID 82 (Q): CB 27.469 27.469 28.017 -0.548 RESID 82 (Q): H 7.934 7.934 8.462 -0.528 RESID 83 (M): N 117.992 117.992 117.166 0.826 RESID 83 (M): HA 4.064 4.064 4.294 -0.230 RESID 83 (M): C 179.230 179.230 179.087 0.143 RESID 83 (M): CA 59.465 59.465 59.363 0.102 RESID 83 (M): CB 34.026 34.026 32.944 1.083 RESID 83 (M): H 7.928 7.928 7.846 0.082 RESID 84 (V): N 120.650 120.650 119.262 1.388 RESID 84 (V): HA 3.580 3.580 4.043 -0.463 RESID 84 (V): C 176.333 176.333 177.744 -1.411 RESID 84 (V): CA 66.895 66.895 65.730 1.165 RESID 84 (V): CB 31.189 31.189 31.368 -0.179 RESID 84 (V): H 7.444 7.444 7.575 -0.131 RESID 85 (N): N 117.636 117.636 118.687 -1.051 RESID 85 (N): HA 4.060 4.060 4.464 -0.404 RESID 85 (N): C 178.004 178.004 177.361 0.643 RESID 85 (N): CA 56.797 56.797 56.718 0.080 RESID 85 (N): CB 38.563 38.563 38.910 -0.346 RESID 85 (N): H 8.354 8.354 8.226 0.128 RESID 86 (Q): N 116.916 116.916 118.842 -1.926 RESID 86 (Q): HA 3.842 3.842 4.160 -0.318 RESID 86 (Q): C 178.163 178.163 177.165 0.998 RESID 86 (Q): CA 58.442 58.442 57.450 0.992 RESID 86 (Q): CB 27.820 27.820 28.333 -0.513 RESID 86 (Q): H 8.524 8.524 8.566 -0.042 RESID 87 (A): N 120.266 120.266 120.758 -0.492 RESID 87 (A): HA 3.984 3.984 4.168 -0.184 RESID 87 (A): C 178.159 178.159 178.107 0.052 RESID 87 (A): CA 54.238 54.238 54.625 -0.387 RESID 87 (A): CB 18.578 18.578 19.094 -0.516 RESID 87 (A): H 7.484 7.484 7.755 -0.271 RESID 88 (L): N 113.307 113.307 113.113 0.194 RESID 88 (L): HA 4.354 4.354 4.805 -0.451 RESID 88 (L): C 177.310 177.310 177.606 -0.296 RESID 88 (L): CA 54.113 54.113 53.760 0.353 RESID 88 (L): CB 42.346 42.346 41.746 0.600 RESID 88 (L): H 7.196 7.196 7.438 -0.242 RESID 89 (K): N 120.127 120.127 123.182 -3.055 RESID 89 (K): HA 3.966 3.966 4.044 -0.078 RESID 89 (K): C 177.161 177.161 178.077 -0.916 RESID 89 (K): CA 59.402 59.402 60.302 -0.900 RESID 89 (K): CB 32.105 32.105 32.166 -0.061 RESID 89 (K): H 7.338 7.338 7.761 -0.423 RESID 90 (E): N 115.917 115.917 114.899 1.018 RESID 90 (E): HA 4.092 4.092 4.234 -0.142 RESID 90 (E): C 176.879 176.879 177.249 -0.370 RESID 90 (E): CA 57.387 57.387 57.715 -0.327 RESID 90 (E): CB 28.809 28.809 29.668 -0.859 RESID 90 (E): H 8.240 8.240 8.591 -0.351 RESID 91 (E): N 118.001 118.001 118.710 -0.709 RESID 91 (E): HA 4.203 4.203 4.448 -0.245 RESID 91 (E): C 176.544 176.544 176.390 0.154 RESID 91 (E): CA 56.723 56.723 57.202 -0.479 RESID 91 (E): CB 30.720 30.720 32.277 -1.557 RESID 91 (E): H 7.640 7.640 7.900 -0.260 RESID 92 (I): N 118.184 118.184 117.788 0.396 RESID 92 (I): HA 4.092 4.092 4.476 -0.384 RESID 92 (I): C 175.564 175.564 173.879 1.685 RESID 92 (I): CA 59.988 59.988 60.682 -0.694 RESID 92 (I): CB 37.540 37.540 40.758 -3.217 RESID 92 (I): H 7.903 7.903 8.026 -0.123 RESID 93 (K): N 122.921 122.921 123.117 -0.196 RESID 93 (K): HA 4.089 4.089 4.400 -0.311 RESID 93 (K): C 177.055 177.055 177.012 0.043 RESID 93 (K): CA 57.726 57.726 57.130 0.596 RESID 93 (K): CB 32.115 32.115 32.941 -0.826 RESID 93 (K): H 8.047 8.047 8.263 -0.216 RESID 94 (E): N 117.376 117.376 120.711 -3.335 RESID 94 (E): HA 4.295 4.295 4.389 -0.094 RESID 94 (E): C 175.931 175.931 176.111 -0.180 RESID 94 (E): CA 55.335 55.335 55.881 -0.546 RESID 94 (E): CB 29.133 29.133 27.177 1.956 RESID 94 (E): H 7.884 7.884 8.428 -0.544 RESID 95 (M): N 120.642 120.642 118.398 2.244 RESID 95 (M): HA 4.275 4.275 4.384 -0.109 RESID 95 (M): C 176.100 176.100 177.763 -1.663 RESID 95 (M): CA 56.024 56.024 55.929 0.095 RESID 95 (M): CB 32.118 32.118 31.557 0.561 RESID 95 (M): H 8.080 8.080 7.495 0.585 RESID 96 (H): N 119.198 119.198 119.861 -0.663 RESID 96 (H): HA 4.641 4.641 4.247 0.394 RESID 96 (H): C 175.568 175.568 176.397 -0.829 RESID 96 (H): CA 56.415 56.415 58.655 -2.240 RESID 96 (H): CB 30.204 30.204 29.473 0.731 RESID 96 (H): H 8.441 8.441 8.213 0.228 RESID 97 (G): N 107.376 107.376 105.934 1.442 RESID 97 (G): C 171.839 171.839 173.744 -1.905 RESID 97 (G): CA 45.353 45.353 45.131 0.222 RESID 97 (G): H 7.835 7.835 8.070 -0.235 RESID 98 (L): N 117.924 117.924 120.918 -2.994 RESID 98 (L): HA 5.040 5.040 4.961 0.079 RESID 98 (L): C 176.180 176.180 176.228 -0.048 RESID 98 (L): CA 53.515 53.515 53.769 -0.254 RESID 98 (L): CB 44.480 44.480 42.867 1.613 RESID 98 (L): H 7.678 7.678 7.421 0.257 RESID 99 (R): N 125.090 125.090 126.610 -1.520 RESID 99 (R): HA 4.374 4.374 4.427 -0.053 RESID 99 (R): C 173.637 173.637 174.095 -0.458 RESID 99 (R): CA 54.832 54.832 54.653 0.179 RESID 99 (R): CB 31.324 31.324 30.608 0.716 RESID 99 (R): H 8.672 8.672 8.983 -0.311 RESID 100 (I): N 125.119 125.119 123.936 1.183 RESID 100 (I): HA 4.205 4.205 5.035 -0.830 RESID 100 (I): C 173.489 173.489 175.095 -1.606 RESID 100 (I): CA 60.909 60.909 59.563 1.346 RESID 100 (I): CB 39.953 39.953 39.826 0.127 RESID 100 (I): H 8.063 8.063 7.712 0.351 RESID 101 (F): N 125.171 125.171 123.922 1.249 RESID 101 (F): HA 4.717 4.717 5.022 -0.305 RESID 101 (F): C 174.791 174.791 174.502 0.289 RESID 101 (F): CA 56.432 56.432 57.064 -0.632 RESID 101 (F): CB 40.118 40.118 43.086 -2.968 RESID 101 (F): H 8.984 8.984 8.982 0.002 RESID 102 (T): N 115.901 115.901 112.494 3.407 RESID 102 (T): HA 5.122 5.122 5.076 0.046 RESID 102 (T): C 174.236 174.236 173.093 1.143 RESID 102 (T): CA 58.625 58.625 60.148 -1.523 RESID 102 (T): CB 69.201 69.201 71.020 -1.819 RESID 102 (T): H 8.503 8.503 8.257 0.246 RESID 103 (S): N 112.894 112.894 115.110 -2.216 RESID 103 (S): HA 4.650 4.650 4.558 0.092 RESID 103 (S): C 172.161 172.161 171.894 0.267 RESID 103 (S): CA 56.980 56.980 57.498 -0.518 RESID 103 (S): CB 65.058 65.058 65.147 -0.089 RESID 103 (S): H 8.271 8.271 8.202 0.069 RESID 104 (V): N 117.941 117.941 120.676 -2.735 RESID 104 (V): HA 4.655 4.655 4.747 -0.092 RESID 104 (V): C 174.270 174.270 173.790 0.480 RESID 104 (V): CA 58.442 58.442 58.627 -0.185 RESID 104 (V): CB 32.695 32.695 36.008 -3.313 RESID 104 (V): H 8.219 8.219 8.381 -0.162 RESID 105 (P): HA 4.251 4.251 4.667 -0.416 RESID 105 (P): C 176.123 176.123 176.191 -0.068 RESID 105 (P): CA 62.783 62.783 62.832 -0.049 RESID 105 (P): CB 31.632 31.632 31.841 -0.209 RESID 106 (K): N 123.090 123.090 122.567 0.523 RESID 106 (K): HA 4.135 4.135 4.418 -0.283 RESID 106 (K): C 175.457 175.457 176.105 -0.648 RESID 106 (K): CA 56.133 56.133 55.869 0.264 RESID 106 (K): CB 32.573 32.573 33.991 -1.418 RESID 106 (K): H 8.446 8.446 8.515 -0.069 N HA C CA CB H RESID 29 (Q): 1.237 -0.151 1.049 1.223 -0.615 -0.108 RESID 30 (T): 2.031 -0.261 -0.341 -0.141 -0.965 0.921 RESID 31 (E): -0.227 -0.146 0.674 0.354 -0.596 -0.010 RESID 32 (G): -1.522 ----- -0.518 0.335 ----- -0.070 RESID 33 (E): -2.539 -0.265 1.967 -0.337 0.101 -0.197 RESID 34 (L): 2.731 -0.208 -0.283 0.406 -0.058 0.878 RESID 35 (R): 1.554 0.014 -0.457 -0.194 -0.080 0.238 RESID 36 (V): 0.097 -0.544 -0.868 0.217 0.014 -0.282 RESID 37 (T): -2.302 0.372 -2.203 0.958 -0.405 -0.284 RESID 38 (Q): -0.570 -0.323 -0.286 -0.335 -0.977 -0.444 RESID 39 (I): -0.423 -0.154 0.799 0.168 -0.056 0.226 RESID 40 (L): -4.071 -0.045 -1.041 -0.617 0.345 -0.585 RESID 41 (K): 2.186 -0.281 0.214 -0.478 -0.087 0.392 RESID 42 (E): -1.593 -0.304 -0.101 0.228 -0.823 -0.222 RESID 43 (K): -1.531 -0.056 -1.840 -1.002 -0.565 -0.388 RESID 44 (F): 1.459 -0.170 -0.106 0.520 -1.098 0.097 RESID 45 (P): ----- -0.013 0.380 -0.383 -0.078 ----- RESID 46 (R): -0.438 -0.115 -0.072 -0.134 -0.269 0.241 RESID 47 (A): 1.800 -0.056 -0.577 0.642 -1.543 0.242 RESID 48 (T): 1.376 -0.129 0.816 -0.293 -1.841 -0.173 RESID 49 (A): -2.033 -0.326 0.243 1.658 -0.183 -0.147 RESID 50 (I): 3.878 -0.579 -0.129 0.612 1.460 -0.205 RESID 51 (K): 4.711 -0.227 0.272 0.805 -0.657 0.407 RESID 52 (V): 6.134 -0.247 -1.084 0.357 -1.061 -0.025 RESID 53 (T): 1.098 0.036 0.333 -0.659 -0.045 -0.084 RESID 54 (D): 4.132 0.077 0.086 0.073 -1.573 2.417 RESID 55 (I): 4.937 0.165 0.144 1.004 -1.731 0.053 RESID 56 (S): 1.171 0.037 0.137 -0.821 -0.193 1.001 RESID 57 (G): -2.929 ----- -0.111 0.524 ----- -0.227 RESID 58 (G): -2.562 ----- -0.292 -0.471 ----- -0.545 RESID 59 (C): -1.337 -0.165 0.510 -0.085 -2.903 -0.843 RESID 60 (G): 3.199 ----- -2.077 -0.339 ----- 1.142 RESID 61 (A): -0.159 -0.341 0.738 -0.006 0.062 0.112 RESID 62 (M): -4.063 0.164 0.227 0.093 2.043 -0.255 RESID 63 (Y): -3.699 -0.037 0.032 -0.225 -1.027 -0.901 RESID 64 (E): -0.343 0.022 -0.154 -0.314 0.252 0.350 RESID 65 (I): 0.409 -0.464 -1.155 -1.033 -1.513 -0.093 RESID 66 (K): 0.378 0.213 -0.078 -0.877 -0.885 0.124 RESID 67 (I): -0.130 -0.220 -2.155 0.051 -0.811 -0.658 RESID 68 (E): 5.930 0.064 1.258 -2.674 -0.781 0.024 RESID 69 (S): -5.017 -0.225 0.689 0.410 -1.974 -0.284 RESID 70 (E): 3.427 0.050 -0.095 -1.251 -0.501 0.582 RESID 71 (E): 0.881 -0.151 -2.290 -0.104 -0.412 1.069 RESID 72 (F): -3.407 -0.067 -1.598 -2.499 -1.175 -0.934 RESID 73 (K): 0.656 -0.331 -1.369 -0.283 0.609 0.040 RESID 74 (E): -3.212 -0.495 -0.710 1.058 -2.479 0.275 RESID 75 (K): -2.783 0.095 0.780 -0.959 0.676 -0.016 RESID 76 (R): 0.101 0.000 1.068 0.309 0.347 0.225 RESID 77 (T): ----- 0.068 -0.822 0.172 -0.479 ----- RESID 78 (V): -5.309 -0.355 0.471 -0.721 -0.630 0.047 RESID 79 (Q): 1.114 -0.025 -0.073 -1.543 0.662 -1.636 RESID 80 (Q): 0.199 -0.164 -0.638 -0.552 -1.403 -0.491 RESID 81 (H): -2.064 -0.117 0.081 0.176 0.401 0.242 RESID 82 (Q): 0.418 0.066 0.026 0.075 -0.548 -0.528 RESID 83 (M): 0.826 -0.230 0.143 0.102 1.083 0.082 RESID 84 (V): 1.388 -0.463 -1.411 1.165 -0.179 -0.131 RESID 85 (N): -1.051 -0.404 0.643 0.080 -0.346 0.128 RESID 86 (Q): -1.926 -0.318 0.998 0.992 -0.513 -0.042 RESID 87 (A): -0.492 -0.184 0.052 -0.387 -0.516 -0.271 RESID 88 (L): 0.194 -0.451 -0.296 0.353 0.600 -0.242 RESID 89 (K): -3.055 -0.078 -0.916 -0.900 -0.061 -0.423 RESID 90 (E): 1.018 -0.142 -0.370 -0.327 -0.859 -0.351 RESID 91 (E): -0.709 -0.245 0.154 -0.479 -1.557 -0.260 RESID 92 (I): 0.396 -0.384 1.685 -0.694 -3.217 -0.123 RESID 93 (K): -0.196 -0.311 0.043 0.596 -0.826 -0.216 RESID 94 (E): -3.335 -0.094 -0.180 -0.546 1.956 -0.544 RESID 95 (M): 2.244 -0.109 -1.663 0.095 0.561 0.585 RESID 96 (H): -0.663 0.394 -0.829 -2.240 0.731 0.228 RESID 97 (G): 1.442 ----- -1.905 0.222 ----- -0.235 RESID 98 (L): -2.994 0.079 -0.048 -0.254 1.613 0.257 RESID 99 (R): -1.520 -0.053 -0.458 0.179 0.716 -0.311 RESID 100 (I): 1.183 -0.830 -1.606 1.346 0.127 0.351 RESID 101 (F): 1.249 -0.305 0.289 -0.632 -2.968 0.002 RESID 102 (T): 3.407 0.046 1.143 -1.523 -1.819 0.246 RESID 103 (S): -2.216 0.092 0.267 -0.518 -0.089 0.069 RESID 104 (V): -2.735 -0.092 0.480 -0.185 -3.313 -0.162 RESID 105 (P): ----- -0.416 -0.068 -0.049 -0.209 ----- RESID 106 (K): 0.523 -0.283 -0.648 0.264 -1.418 -0.069 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 75 Average Difference: 0.054 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 84 Average Difference: 0.134 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 79 Average Difference: 0.178 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 79 Average Difference: 0.130 +/- 0.790 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 74 Average Difference: 0.506 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 75 Average Difference: 0.010 +/- 0.538 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 3.979 0.295 RESID 28 (T): C 174.236 174.236 173.175 1.061 RESID 28 (T): CA 61.643 61.643 62.810 -1.167 RESID 28 (T): CB 69.482 69.482 68.387 1.095 RESID 29 (Q): N 123.443 123.443 117.606 5.837 RESID 29 (Q): HA 4.673 4.673 4.498 0.174 RESID 29 (Q): C 176.344 176.344 175.796 0.548 RESID 29 (Q): CA 55.783 55.783 55.441 0.342 RESID 29 (Q): CB 31.427 31.427 31.056 0.371 RESID 29 (Q): H 8.394 8.394 7.964 0.430 RESID 30 (T): N 114.633 114.633 113.320 1.313 RESID 30 (T): HA 4.389 4.389 4.598 -0.209 RESID 30 (T): C 174.880 174.880 175.393 -0.513 RESID 30 (T): CA 60.544 60.544 59.917 0.627 RESID 30 (T): CB 70.437 70.437 71.661 -1.224 RESID 30 (T): H 9.253 9.253 8.528 0.725 RESID 31 (E): N 120.392 120.392 120.919 -0.527 RESID 31 (E): HA 3.919 3.919 4.194 -0.275 RESID 31 (E): C 179.428 179.428 178.555 0.873 RESID 31 (E): CA 59.539 59.539 59.298 0.241 RESID 31 (E): CB 28.871 28.871 29.172 -0.301 RESID 31 (E): H 8.901 8.901 8.968 -0.067 RESID 32 (G): N 107.333 107.333 108.896 -1.563 RESID 32 (G): C 175.276 175.276 175.890 -0.614 RESID 32 (G): CA 46.973 46.973 46.799 0.174 RESID 32 (G): H 8.551 8.551 8.690 -0.139 RESID 33 (E): N 120.504 120.504 122.222 -1.718 RESID 33 (E): HA 3.578 3.578 3.885 -0.307 RESID 33 (E): C 180.760 180.760 178.820 1.940 RESID 33 (E): CA 59.356 59.356 59.822 -0.466 RESID 33 (E): CB 29.835 29.835 29.787 0.048 RESID 33 (E): H 8.094 8.094 8.532 -0.438 RESID 34 (L): N 121.855 121.855 118.694 3.161 RESID 34 (L): HA 3.812 3.812 4.074 -0.262 RESID 34 (L): C 178.510 178.510 179.144 -0.634 RESID 34 (L): CA 58.122 58.122 57.671 0.451 RESID 34 (L): CB 41.337 41.337 41.443 -0.106 RESID 34 (L): H 8.281 8.281 7.458 0.823 RESID 35 (R): N 121.316 121.316 119.840 1.476 RESID 35 (R): HA 3.934 3.934 3.978 -0.044 RESID 35 (R): C 178.409 178.409 178.783 -0.374 RESID 35 (R): CA 59.175 59.175 59.370 -0.195 RESID 35 (R): CB 29.798 29.798 29.895 -0.097 RESID 35 (R): H 8.203 8.203 7.560 0.643 RESID 36 (V): N 118.084 118.084 118.618 -0.534 RESID 36 (V): HA 3.182 3.182 3.667 -0.485 RESID 36 (V): C 177.214 177.214 178.078 -0.864 RESID 36 (V): CA 66.712 66.712 66.708 0.004 RESID 36 (V): CB 31.040 31.040 30.856 0.184 RESID 36 (V): H 8.127 8.127 8.616 -0.489 RESID 37 (T): N 115.067 115.067 116.209 -1.142 RESID 37 (T): HA 4.281 4.281 3.945 0.336 RESID 37 (T): C 174.631 174.631 177.134 -2.503 RESID 37 (T): CA 68.220 68.220 66.920 1.300 RESID 37 (T): CB 68.024 68.024 68.405 -0.381 RESID 37 (T): H 7.766 7.766 7.969 -0.203 RESID 38 (Q): N 119.900 119.900 120.026 -0.126 RESID 38 (Q): HA 3.780 3.780 4.124 -0.344 RESID 38 (Q): C 178.410 178.410 178.689 -0.279 RESID 38 (Q): CA 58.951 58.951 58.264 0.687 RESID 38 (Q): CB 27.478 27.478 28.067 -0.589 RESID 38 (Q): H 7.975 7.975 8.182 -0.207 RESID 39 (I): N 119.603 119.603 119.929 -0.326 RESID 39 (I): HA 3.649 3.649 3.844 -0.195 RESID 39 (I): C 178.334 178.334 177.684 0.650 RESID 39 (I): CA 64.519 64.519 64.225 0.294 RESID 39 (I): CB 37.924 37.924 37.946 -0.022 RESID 39 (I): H 7.757 7.757 7.579 0.178 RESID 40 (L): N 117.998 117.998 121.456 -3.458 RESID 40 (L): HA 3.983 3.983 4.067 -0.084 RESID 40 (L): C 178.009 178.009 179.095 -1.086 RESID 40 (L): CA 57.879 57.879 58.709 -0.830 RESID 40 (L): CB 41.708 41.708 41.277 0.431 RESID 40 (L): H 7.950 7.950 8.412 -0.462 RESID 41 (K): N 119.079 119.079 116.448 2.631 RESID 41 (K): HA 3.778 3.778 4.057 -0.279 RESID 41 (K): C 178.645 178.645 177.925 0.720 RESID 41 (K): CA 58.853 58.853 59.294 -0.440 RESID 41 (K): CB 31.973 31.973 32.176 -0.203 RESID 41 (K): H 8.506 8.506 7.652 0.854 RESID 42 (E): N 116.511 116.511 116.937 -0.426 RESID 42 (E): HA 3.902 3.902 4.248 -0.346 RESID 42 (E): C 178.350 178.350 178.283 0.067 RESID 42 (E): CA 58.222 58.222 57.504 0.718 RESID 42 (E): CB 29.245 29.245 30.296 -1.051 RESID 42 (E): H 7.394 7.394 7.558 -0.164 RESID 43 (K): N 116.802 116.802 118.590 -1.788 RESID 43 (K): HA 3.920 3.920 3.924 -0.004 RESID 43 (K): C 175.427 175.427 176.836 -1.409 RESID 43 (K): CA 56.066 56.066 56.768 -0.702 RESID 43 (K): CB 32.406 32.406 32.885 -0.479 RESID 43 (K): H 7.825 7.825 8.086 -0.261 RESID 44 (F): N 117.654 117.654 115.869 1.785 RESID 44 (F): HA 4.814 4.814 4.993 -0.179 RESID 44 (F): C 173.725 173.725 173.975 -0.250 RESID 44 (F): CA 56.062 56.062 55.270 0.792 RESID 44 (F): CB 37.238 37.238 38.464 -1.226 RESID 44 (F): H 8.130 8.130 7.746 0.384 RESID 45 (P): HA 4.459 4.459 4.436 0.023 RESID 45 (P): C 178.342 178.342 177.196 1.146 RESID 45 (P): CA 64.184 64.184 64.046 0.138 RESID 45 (P): CB 31.655 31.655 31.786 -0.131 RESID 46 (R): N 116.625 116.625 117.543 -0.918 RESID 46 (R): HA 4.288 4.288 4.500 -0.212 RESID 46 (R): C 176.710 176.710 176.080 0.630 RESID 46 (R): CA 54.969 54.969 55.608 -0.639 RESID 46 (R): CB 29.210 29.210 30.602 -1.392 RESID 46 (R): H 8.710 8.710 8.297 0.413 RESID 47 (A): N 124.605 124.605 123.298 1.307 RESID 47 (A): HA 4.254 4.254 4.372 -0.118 RESID 47 (A): C 178.076 178.076 178.308 -0.232 RESID 47 (A): CA 53.507 53.507 52.661 0.846 RESID 47 (A): CB 18.129 18.129 19.755 -1.626 RESID 47 (A): H 7.738 7.738 7.415 0.323 RESID 48 (T): N 114.737 114.737 116.361 -1.624 RESID 48 (T): HA 4.146 4.146 4.150 -0.004 RESID 48 (T): C 175.612 175.612 174.900 0.712 RESID 48 (T): CA 62.417 62.417 63.897 -1.480 RESID 48 (T): CB 68.210 68.210 69.585 -1.375 RESID 48 (T): H 8.515 8.515 8.661 -0.146 RESID 49 (A): N 122.515 122.515 124.141 -1.626 RESID 49 (A): HA 4.455 4.455 4.771 -0.316 RESID 49 (A): C 175.168 175.168 174.908 0.260 RESID 49 (A): CA 52.868 52.868 51.139 1.729 RESID 49 (A): CB 21.159 21.159 21.337 -0.178 RESID 49 (A): H 7.431 7.431 7.479 -0.048 RESID 50 (I): N 121.551 121.551 117.099 4.452 RESID 50 (I): HA 4.532 4.532 5.366 -0.834 RESID 50 (I): C 174.140 174.140 174.543 -0.403 RESID 50 (I): CA 61.184 61.184 60.198 0.986 RESID 50 (I): CB 41.809 41.809 40.602 1.207 RESID 50 (I): H 8.130 8.130 8.341 -0.211 RESID 51 (K): N 129.068 129.068 124.875 4.193 RESID 51 (K): HA 4.545 4.545 4.784 -0.239 RESID 51 (K): C 173.919 173.919 174.148 -0.229 RESID 51 (K): CA 55.426 55.426 55.053 0.373 RESID 51 (K): CB 35.349 35.349 35.884 -0.535 RESID 51 (K): H 9.165 9.165 8.926 0.239 RESID 52 (V): N 128.257 128.257 120.834 7.423 RESID 52 (V): HA 4.736 4.736 5.361 -0.625 RESID 52 (V): C 174.502 174.502 176.005 -1.503 RESID 52 (V): CA 60.864 60.864 59.730 1.134 RESID 52 (V): CB 33.819 33.819 34.808 -0.989 RESID 52 (V): H 8.504 8.504 8.534 -0.030 RESID 53 (T): N 121.708 121.708 119.856 1.852 RESID 53 (T): HA 4.788 4.788 4.876 -0.088 RESID 53 (T): C 173.526 173.526 173.015 0.511 RESID 53 (T): CA 60.532 60.532 61.982 -1.450 RESID 53 (T): CB 71.567 71.567 71.773 -0.206 RESID 53 (T): H 8.855 8.855 9.003 -0.148 RESID 54 (D): N 130.748 130.748 126.430 4.318 RESID 54 (D): HA 4.404 4.404 4.603 -0.199 RESID 54 (D): C 176.566 176.566 176.722 -0.156 RESID 54 (D): CA 54.463 54.463 54.238 0.225 RESID 54 (D): CB 39.418 39.418 41.161 -1.744 RESID 54 (D): H 11.385 11.385 8.711 2.674 RESID 55 (I): N 123.664 123.664 119.759 3.905 RESID 55 (I): HA 4.652 4.652 4.432 0.220 RESID 55 (I): C 175.057 175.057 175.726 -0.669 RESID 55 (I): CA 61.001 61.001 60.212 0.789 RESID 55 (I): CB 36.276 36.276 38.159 -1.883 RESID 55 (I): H 7.937 7.937 7.975 -0.038 RESID 56 (S): N 117.981 117.981 116.904 1.077 RESID 56 (S): HA 4.662 4.662 4.789 -0.127 RESID 56 (S): C 175.119 175.119 175.352 -0.233 RESID 56 (S): CA 56.523 56.523 56.504 0.019 RESID 56 (S): CB 64.537 64.537 63.315 1.222 RESID 56 (S): H 9.400 9.400 8.544 0.856 RESID 57 (G): N 111.641 111.641 112.033 -0.392 RESID 57 (G): C 175.080 175.080 174.962 0.118 RESID 57 (G): CA 46.060 46.060 46.296 -0.236 RESID 57 (G): H 8.516 8.516 8.486 0.030 RESID 58 (G): N 106.115 106.115 106.425 -0.310 RESID 58 (G): C 174.502 174.502 173.719 0.783 RESID 58 (G): CA 45.570 45.570 44.933 0.637 RESID 58 (G): H 7.661 7.661 7.944 -0.283 RESID 59 (C): N 114.761 114.761 118.430 -3.669 RESID 59 (C): HA 4.473 4.473 4.652 -0.179 RESID 59 (C): C 175.368 175.368 175.192 0.176 RESID 59 (C): CA 58.541 58.541 58.879 -0.338 RESID 59 (C): CB 27.770 27.770 30.304 -2.534 RESID 59 (C): H 7.020 7.020 7.568 -0.548 RESID 60 (G): N 113.138 113.138 109.786 3.352 RESID 60 (G): C 172.663 172.663 174.322 -1.659 RESID 60 (G): CA 45.436 45.436 45.960 -0.524 RESID 60 (G): H 9.370 9.370 8.414 0.956 RESID 61 (A): N 120.750 120.750 121.287 -0.537 RESID 61 (A): HA 4.216 4.216 4.294 -0.078 RESID 61 (A): C 177.156 177.156 176.844 0.312 RESID 61 (A): CA 52.548 52.548 53.396 -0.848 RESID 61 (A): CB 19.803 19.803 19.914 -0.111 RESID 61 (A): H 7.730 7.730 8.028 -0.298 RESID 62 (M): N 114.614 114.614 116.817 -2.203 RESID 62 (M): HA 4.854 4.854 4.681 0.173 RESID 62 (M): C 173.703 173.703 174.388 -0.685 RESID 62 (M): CA 54.507 54.507 55.039 -0.532 RESID 62 (M): CB 36.533 36.533 35.739 0.794 RESID 62 (M): H 7.077 7.077 7.391 -0.314 RESID 63 (Y): N 118.752 118.752 119.955 -1.203 RESID 63 (Y): HA 5.265 5.265 5.297 -0.032 RESID 63 (Y): C 173.969 173.969 174.747 -0.778 RESID 63 (Y): CA 56.523 56.523 56.723 -0.200 RESID 63 (Y): CB 42.229 42.229 42.754 -0.525 RESID 63 (Y): H 7.568 7.568 8.729 -1.161 RESID 64 (E): N 122.144 122.144 122.029 0.115 RESID 64 (E): HA 5.245 5.245 5.159 0.086 RESID 64 (E): C 175.035 175.035 175.731 -0.696 RESID 64 (E): CA 54.650 54.650 55.991 -1.341 RESID 64 (E): CB 32.466 32.466 32.043 0.423 RESID 64 (E): H 9.509 9.509 9.184 0.325 RESID 65 (I): N 128.373 128.373 125.782 2.591 RESID 65 (I): HA 4.607 4.607 5.003 -0.396 RESID 65 (I): C 173.304 173.304 174.434 -1.130 RESID 65 (I): CA 59.082 59.082 60.239 -1.157 RESID 65 (I): CB 40.172 40.172 41.760 -1.588 RESID 65 (I): H 9.125 9.125 9.273 -0.148 RESID 66 (K): N 126.873 126.873 127.400 -0.527 RESID 66 (K): HA 5.516 5.516 5.213 0.303 RESID 66 (K): C 175.346 175.346 175.291 0.055 RESID 66 (K): CA 54.330 54.330 55.414 -1.084 RESID 66 (K): CB 33.857 33.857 34.860 -1.003 RESID 66 (K): H 8.990 8.990 8.943 0.047 RESID 67 (I): N 121.723 121.723 122.794 -1.071 RESID 67 (I): HA 4.904 4.904 5.257 -0.353 RESID 67 (I): C 172.593 172.593 174.685 -2.092 RESID 67 (I): CA 59.301 59.301 59.154 0.147 RESID 67 (I): CB 41.682 41.682 42.428 -0.746 RESID 67 (I): H 8.292 8.292 9.078 -0.786 RESID 68 (E): N 129.053 129.053 123.774 5.279 RESID 68 (E): HA 5.271 5.271 5.153 0.118 RESID 68 (E): C 175.745 175.745 174.370 1.375 RESID 68 (E): CA 53.325 53.325 55.978 -2.653 RESID 68 (E): CB 32.772 32.772 33.389 -0.617 RESID 68 (E): H 8.577 8.577 8.548 0.029 RESID 69 (S): N 115.327 115.327 120.707 -5.380 RESID 69 (S): HA 4.672 4.672 4.929 -0.257 RESID 69 (S): C 175.271 175.271 174.753 0.518 RESID 69 (S): CA 57.391 57.391 56.743 0.648 RESID 69 (S): CB 62.943 62.943 64.816 -1.873 RESID 69 (S): H 8.743 8.743 9.166 -0.423 RESID 70 (E): N 129.533 129.533 126.874 2.659 RESID 70 (E): HA 4.055 4.055 4.000 0.055 RESID 70 (E): C 177.987 177.987 177.869 0.118 RESID 70 (E): CA 58.657 58.657 59.754 -1.097 RESID 70 (E): CB 29.161 29.161 29.650 -0.489 RESID 70 (E): H 9.744 9.744 9.243 0.501 RESID 71 (E): N 119.504 119.504 118.568 0.936 RESID 71 (E): HA 3.932 3.932 4.114 -0.182 RESID 71 (E): C 176.098 176.098 178.030 -1.932 RESID 71 (E): CA 57.939 57.939 57.960 -0.021 RESID 71 (E): CB 28.561 28.561 29.171 -0.610 RESID 71 (E): H 8.999 8.999 7.605 1.394 RESID 72 (F): N 115.889 115.889 118.625 -2.736 RESID 72 (F): HA 4.529 4.529 4.747 -0.218 RESID 72 (F): C 175.140 175.140 176.249 -1.109 RESID 72 (F): CA 55.493 55.493 57.455 -1.962 RESID 72 (F): CB 37.633 37.633 39.225 -1.592 RESID 72 (F): H 6.983 6.983 7.902 -0.919 RESID 73 (K): N 120.336 120.336 119.942 0.394 RESID 73 (K): HA 3.900 3.900 4.230 -0.330 RESID 73 (K): C 176.137 176.137 176.482 -0.345 RESID 73 (K): CA 58.442 58.442 58.361 0.081 RESID 73 (K): CB 32.609 32.609 31.882 0.727 RESID 73 (K): H 7.501 7.501 7.675 -0.174 RESID 74 (E): N 115.890 115.890 117.949 -2.059 RESID 74 (E): HA 3.904 3.904 4.535 -0.631 RESID 74 (E): C 175.048 175.048 175.266 -0.218 RESID 74 (E): CA 57.117 57.117 55.504 1.613 RESID 74 (E): CB 27.154 27.154 29.880 -2.726 RESID 74 (E): H 8.745 8.745 8.479 0.266 RESID 75 (K): N 117.415 117.415 120.264 -2.849 RESID 75 (K): HA 4.612 4.612 4.554 0.058 RESID 75 (K): C 176.881 176.881 176.065 0.816 RESID 75 (K): CA 53.781 53.781 54.588 -0.807 RESID 75 (K): CB 34.664 34.664 33.905 0.759 RESID 75 (K): H 7.440 7.440 7.443 -0.003 RESID 76 (R): N 122.653 122.653 123.877 -1.224 RESID 76 (R): HA 4.347 4.347 4.258 0.089 RESID 76 (R): C 178.209 178.209 177.798 0.411 RESID 76 (R): CA 55.381 55.381 56.358 -0.977 RESID 76 (R): CB 30.540 30.540 30.510 0.030 RESID 76 (R): H 8.792 8.792 8.744 0.048 RESID 77 (T): HA 3.819 3.819 3.664 0.155 RESID 77 (T): C 175.434 175.434 176.497 -1.063 RESID 77 (T): CA 67.427 67.427 67.196 0.231 RESID 77 (T): CB 67.981 67.981 68.349 -0.368 RESID 78 (V): N 116.135 116.135 120.498 -4.363 RESID 78 (V): HA 3.607 3.607 3.890 -0.283 RESID 78 (V): C 177.854 177.854 177.587 0.267 RESID 78 (V): CA 65.341 65.341 65.851 -0.510 RESID 78 (V): CB 30.773 30.773 31.412 -0.638 RESID 78 (V): H 8.291 8.291 8.181 0.110 RESID 79 (Q): N 119.013 119.013 117.556 1.457 RESID 79 (Q): HA 4.107 4.107 4.098 0.009 RESID 79 (Q): C 178.535 178.535 178.708 -0.173 RESID 79 (Q): CA 58.076 58.076 59.161 -1.085 RESID 79 (Q): CB 29.176 29.176 28.494 0.682 RESID 79 (Q): H 6.710 6.710 7.559 -0.849 RESID 80 (Q): N 119.825 119.825 119.751 0.074 RESID 80 (Q): HA 3.954 3.954 4.023 -0.069 RESID 80 (Q): C 177.940 177.940 178.417 -0.477 RESID 80 (Q): CA 58.465 58.465 58.964 -0.499 RESID 80 (Q): CB 26.975 26.975 28.369 -1.394 RESID 80 (Q): H 7.939 7.939 8.328 -0.389 RESID 81 (H): N 116.655 116.655 118.875 -2.220 RESID 81 (H): HA 3.951 3.951 4.050 -0.099 RESID 81 (H): C 177.811 177.811 177.729 0.082 RESID 81 (H): CA 58.762 58.762 58.441 0.321 RESID 81 (H): CB 30.169 30.169 29.807 0.362 RESID 81 (H): H 8.306 8.306 7.890 0.416 RESID 82 (Q): N 119.582 119.582 118.751 0.831 RESID 82 (Q): HA 4.091 4.091 4.047 0.044 RESID 82 (Q): C 178.018 178.018 178.201 -0.183 RESID 82 (Q): CA 58.932 58.932 58.810 0.122 RESID 82 (Q): CB 27.469 27.469 27.948 -0.478 RESID 82 (Q): H 7.934 7.934 8.360 -0.426 RESID 83 (M): N 117.992 117.992 117.663 0.329 RESID 83 (M): HA 4.064 4.064 4.349 -0.285 RESID 83 (M): C 179.230 179.230 178.746 0.484 RESID 83 (M): CA 59.465 59.465 59.460 0.005 RESID 83 (M): CB 34.026 34.026 32.713 1.313 RESID 83 (M): H 7.928 7.928 7.834 0.094 RESID 84 (V): N 120.650 120.650 118.926 1.724 RESID 84 (V): HA 3.580 3.580 4.081 -0.501 RESID 84 (V): C 176.333 176.333 178.089 -1.756 RESID 84 (V): CA 66.895 66.895 65.978 0.917 RESID 84 (V): CB 31.189 31.189 30.724 0.465 RESID 84 (V): H 7.444 7.444 7.705 -0.261 RESID 85 (N): N 117.636 117.636 118.887 -1.251 RESID 85 (N): HA 4.060 4.060 4.415 -0.355 RESID 85 (N): C 178.004 178.004 177.587 0.417 RESID 85 (N): CA 56.797 56.797 56.925 -0.128 RESID 85 (N): CB 38.563 38.563 38.869 -0.306 RESID 85 (N): H 8.354 8.354 8.227 0.127 RESID 86 (Q): N 116.916 116.916 118.575 -1.659 RESID 86 (Q): HA 3.842 3.842 4.177 -0.335 RESID 86 (Q): C 178.163 178.163 177.800 0.363 RESID 86 (Q): CA 58.442 58.442 57.317 1.125 RESID 86 (Q): CB 27.820 27.820 28.190 -0.370 RESID 86 (Q): H 8.524 8.524 8.226 0.298 RESID 87 (A): N 120.266 120.266 121.963 -1.697 RESID 87 (A): HA 3.984 3.984 4.133 -0.149 RESID 87 (A): C 178.159 178.159 178.518 -0.359 RESID 87 (A): CA 54.238 54.238 54.917 -0.679 RESID 87 (A): CB 18.578 18.578 19.013 -0.435 RESID 87 (A): H 7.484 7.484 7.750 -0.266 RESID 88 (L): N 113.307 113.307 112.701 0.606 RESID 88 (L): HA 4.354 4.354 4.761 -0.407 RESID 88 (L): C 177.310 177.310 177.756 -0.446 RESID 88 (L): CA 54.113 54.113 54.317 -0.204 RESID 88 (L): CB 42.346 42.346 41.675 0.671 RESID 88 (L): H 7.196 7.196 7.505 -0.309 RESID 89 (K): N 120.127 120.127 122.493 -2.366 RESID 89 (K): HA 3.966 3.966 4.186 -0.220 RESID 89 (K): C 177.161 177.161 177.344 -0.183 RESID 89 (K): CA 59.402 59.402 59.427 -0.025 RESID 89 (K): CB 32.105 32.105 32.260 -0.155 RESID 89 (K): H 7.338 7.338 7.829 -0.491 RESID 90 (E): N 115.917 115.917 116.138 -0.221 RESID 90 (E): HA 4.092 4.092 4.318 -0.226 RESID 90 (E): C 176.879 176.879 177.046 -0.167 RESID 90 (E): CA 57.387 57.387 57.378 0.009 RESID 90 (E): CB 28.809 28.809 29.599 -0.790 RESID 90 (E): H 8.240 8.240 8.375 -0.135 RESID 91 (E): N 118.001 118.001 119.164 -1.163 RESID 91 (E): HA 4.203 4.203 4.419 -0.216 RESID 91 (E): C 176.544 176.544 176.354 0.190 RESID 91 (E): CA 56.723 56.723 57.118 -0.396 RESID 91 (E): CB 30.720 30.720 31.789 -1.069 RESID 91 (E): H 7.640 7.640 7.824 -0.184 RESID 92 (I): N 118.184 118.184 118.105 0.079 RESID 92 (I): HA 4.092 4.092 4.487 -0.396 RESID 92 (I): C 175.564 175.564 174.511 1.053 RESID 92 (I): CA 59.988 59.988 60.560 -0.573 RESID 92 (I): CB 37.540 37.540 40.148 -2.608 RESID 92 (I): H 7.903 7.903 8.233 -0.330 RESID 93 (K): N 122.921 122.921 124.514 -1.593 RESID 93 (K): HA 4.089 4.089 4.331 -0.242 RESID 93 (K): C 177.055 177.055 177.077 -0.022 RESID 93 (K): CA 57.726 57.726 57.390 0.336 RESID 93 (K): CB 32.115 32.115 32.754 -0.639 RESID 93 (K): H 8.047 8.047 8.320 -0.273 RESID 94 (E): N 117.376 117.376 121.463 -4.087 RESID 94 (E): HA 4.295 4.295 4.361 -0.066 RESID 94 (E): C 175.931 175.931 176.405 -0.474 RESID 94 (E): CA 55.335 55.335 55.561 -0.226 RESID 94 (E): CB 29.133 29.133 27.900 1.233 RESID 94 (E): H 7.884 7.884 8.207 -0.323 RESID 95 (M): N 120.642 120.642 117.787 2.855 RESID 95 (M): HA 4.275 4.275 4.293 -0.018 RESID 95 (M): C 176.100 176.100 177.649 -1.549 RESID 95 (M): CA 56.024 56.024 55.968 0.056 RESID 95 (M): CB 32.118 32.118 31.669 0.449 RESID 95 (M): H 8.080 8.080 7.742 0.338 RESID 96 (H): N 119.198 119.198 118.203 0.995 RESID 96 (H): HA 4.641 4.641 4.363 0.278 RESID 96 (H): C 175.568 175.568 176.280 -0.712 RESID 96 (H): CA 56.415 56.415 57.792 -1.377 RESID 96 (H): CB 30.204 30.204 29.922 0.282 RESID 96 (H): H 8.441 8.441 8.242 0.199 RESID 97 (G): N 107.376 107.376 105.133 2.243 RESID 97 (G): C 171.839 171.839 172.983 -1.144 RESID 97 (G): CA 45.353 45.353 44.937 0.416 RESID 97 (G): H 7.835 7.835 8.234 -0.399 RESID 98 (L): N 117.924 117.924 121.816 -3.892 RESID 98 (L): HA 5.040 5.040 5.094 -0.054 RESID 98 (L): C 176.180 176.180 176.087 0.093 RESID 98 (L): CA 53.515 53.515 54.452 -0.937 RESID 98 (L): CB 44.480 44.480 43.117 1.363 RESID 98 (L): H 7.678 7.678 7.155 0.523 RESID 99 (R): N 125.090 125.090 126.799 -1.709 RESID 99 (R): HA 4.374 4.374 4.464 -0.090 RESID 99 (R): C 173.637 173.637 174.400 -0.763 RESID 99 (R): CA 54.832 54.832 54.897 -0.065 RESID 99 (R): CB 31.324 31.324 30.776 0.547 RESID 99 (R): H 8.672 8.672 9.182 -0.510 RESID 100 (I): N 125.119 125.119 124.984 0.135 RESID 100 (I): HA 4.205 4.205 5.184 -0.979 RESID 100 (I): C 173.489 173.489 175.351 -1.862 RESID 100 (I): CA 60.909 60.909 59.694 1.215 RESID 100 (I): CB 39.953 39.953 39.898 0.055 RESID 100 (I): H 8.063 8.063 8.078 -0.015 RESID 101 (F): N 125.171 125.171 125.494 -0.323 RESID 101 (F): HA 4.717 4.717 4.943 -0.226 RESID 101 (F): C 174.791 174.791 174.361 0.430 RESID 101 (F): CA 56.432 56.432 57.024 -0.592 RESID 101 (F): CB 40.118 40.118 42.675 -2.557 RESID 101 (F): H 8.984 8.984 9.383 -0.399 RESID 102 (T): N 115.901 115.901 114.833 1.068 RESID 102 (T): HA 5.122 5.122 5.126 -0.004 RESID 102 (T): C 174.236 174.236 173.529 0.707 RESID 102 (T): CA 58.625 58.625 59.821 -1.196 RESID 102 (T): CB 69.201 69.201 71.387 -2.186 RESID 102 (T): H 8.503 8.503 8.430 0.074 RESID 103 (S): N 112.894 112.894 118.151 -5.257 RESID 103 (S): HA 4.650 4.650 4.747 -0.097 RESID 103 (S): C 172.161 172.161 172.289 -0.128 RESID 103 (S): CA 56.980 56.980 56.427 0.553 RESID 103 (S): CB 65.058 65.058 65.828 -0.770 RESID 103 (S): H 8.271 8.271 8.266 0.005 RESID 104 (V): N 117.941 117.941 118.769 -0.828 RESID 104 (V): HA 4.655 4.655 4.731 -0.076 RESID 104 (V): C 174.270 174.270 173.623 0.647 RESID 104 (V): CA 58.442 58.442 58.270 0.172 RESID 104 (V): CB 32.695 32.695 35.623 -2.928 RESID 104 (V): H 8.219 8.219 8.566 -0.347 RESID 105 (P): HA 4.251 4.251 4.631 -0.380 RESID 105 (P): C 176.123 176.123 175.689 0.434 RESID 105 (P): CA 62.783 62.783 63.254 -0.471 RESID 105 (P): CB 31.632 31.632 30.507 1.125 RESID 106 (K): N 123.090 123.090 125.018 -1.928 RESID 106 (K): HA 4.135 4.135 4.498 -0.363 RESID 106 (K): C 175.457 175.457 175.371 0.086 RESID 106 (K): CA 56.133 56.133 56.796 -0.663 RESID 106 (K): CB 32.573 32.573 32.890 -0.317 RESID 106 (K): H 8.446 8.446 8.209 0.237 N HA C CA CB H RESID 29 (Q): 5.837 0.174 0.548 0.342 0.371 0.430 RESID 30 (T): 1.313 -0.209 -0.513 0.627 -1.224 0.725 RESID 31 (E): -0.527 -0.275 0.873 0.241 -0.301 -0.067 RESID 32 (G): -1.563 ----- -0.614 0.174 ----- -0.139 RESID 33 (E): -1.718 -0.307 1.940 -0.466 0.048 -0.438 RESID 34 (L): 3.161 -0.262 -0.634 0.451 -0.106 0.823 RESID 35 (R): 1.476 -0.044 -0.374 -0.195 -0.097 0.643 RESID 36 (V): -0.534 -0.485 -0.864 0.004 0.184 -0.489 RESID 37 (T): -1.142 0.336 -2.503 1.300 -0.381 -0.203 RESID 38 (Q): -0.126 -0.344 -0.279 0.687 -0.589 -0.207 RESID 39 (I): -0.326 -0.195 0.650 0.294 -0.022 0.178 RESID 40 (L): -3.458 -0.084 -1.086 -0.830 0.431 -0.462 RESID 41 (K): 2.631 -0.279 0.720 -0.440 -0.203 0.854 RESID 42 (E): -0.426 -0.346 0.067 0.718 -1.051 -0.164 RESID 43 (K): -1.788 -0.004 -1.409 -0.702 -0.479 -0.261 RESID 44 (F): 1.785 -0.179 -0.250 0.792 -1.226 0.384 RESID 45 (P): ----- 0.023 1.146 0.138 -0.131 ----- RESID 46 (R): -0.918 -0.212 0.630 -0.639 -1.392 0.413 RESID 47 (A): 1.307 -0.118 -0.232 0.846 -1.626 0.323 RESID 48 (T): -1.624 -0.004 0.712 -1.480 -1.375 -0.146 RESID 49 (A): -1.626 -0.316 0.260 1.729 -0.178 -0.048 RESID 50 (I): 4.452 -0.834 -0.403 0.986 1.207 -0.211 RESID 51 (K): 4.193 -0.239 -0.229 0.373 -0.535 0.239 RESID 52 (V): 7.423 -0.625 -1.503 1.134 -0.989 -0.030 RESID 53 (T): 1.852 -0.088 0.511 -1.450 -0.206 -0.148 RESID 54 (D): 4.318 -0.199 -0.156 0.225 -1.744 2.674 RESID 55 (I): 3.905 0.220 -0.669 0.789 -1.883 -0.038 RESID 56 (S): 1.077 -0.127 -0.233 0.019 1.222 0.856 RESID 57 (G): -0.392 ----- 0.118 -0.236 ----- 0.030 RESID 58 (G): -0.310 ----- 0.783 0.637 ----- -0.283 RESID 59 (C): -3.669 -0.179 0.176 -0.338 -2.534 -0.548 RESID 60 (G): 3.352 ----- -1.659 -0.524 ----- 0.956 RESID 61 (A): -0.537 -0.078 0.312 -0.848 -0.111 -0.298 RESID 62 (M): -2.203 0.173 -0.685 -0.532 0.794 -0.314 RESID 63 (Y): -1.203 -0.032 -0.778 -0.200 -0.525 -1.161 RESID 64 (E): 0.115 0.086 -0.696 -1.341 0.423 0.325 RESID 65 (I): 2.591 -0.396 -1.130 -1.157 -1.588 -0.148 RESID 66 (K): -0.527 0.303 0.055 -1.084 -1.003 0.047 RESID 67 (I): -1.071 -0.353 -2.092 0.147 -0.746 -0.786 RESID 68 (E): 5.279 0.118 1.375 -2.653 -0.617 0.029 RESID 69 (S): -5.380 -0.257 0.518 0.648 -1.873 -0.423 RESID 70 (E): 2.659 0.055 0.118 -1.097 -0.489 0.501 RESID 71 (E): 0.936 -0.182 -1.932 -0.021 -0.610 1.394 RESID 72 (F): -2.736 -0.218 -1.109 -1.962 -1.592 -0.919 RESID 73 (K): 0.394 -0.330 -0.345 0.081 0.727 -0.174 RESID 74 (E): -2.059 -0.631 -0.218 1.613 -2.726 0.266 RESID 75 (K): -2.849 0.058 0.816 -0.807 0.759 -0.003 RESID 76 (R): -1.224 0.089 0.411 -0.977 0.030 0.048 RESID 77 (T): ----- 0.155 -1.063 0.231 -0.368 ----- RESID 78 (V): -4.363 -0.283 0.267 -0.510 -0.638 0.110 RESID 79 (Q): 1.457 0.009 -0.173 -1.085 0.682 -0.849 RESID 80 (Q): 0.074 -0.069 -0.477 -0.499 -1.394 -0.389 RESID 81 (H): -2.220 -0.099 0.082 0.321 0.362 0.416 RESID 82 (Q): 0.831 0.044 -0.183 0.122 -0.478 -0.426 RESID 83 (M): 0.329 -0.285 0.484 0.005 1.313 0.094 RESID 84 (V): 1.724 -0.501 -1.756 0.917 0.465 -0.261 RESID 85 (N): -1.251 -0.355 0.417 -0.128 -0.306 0.127 RESID 86 (Q): -1.659 -0.335 0.363 1.125 -0.370 0.298 RESID 87 (A): -1.697 -0.149 -0.359 -0.679 -0.435 -0.266 RESID 88 (L): 0.606 -0.407 -0.446 -0.204 0.671 -0.309 RESID 89 (K): -2.366 -0.220 -0.183 -0.025 -0.155 -0.491 RESID 90 (E): -0.221 -0.226 -0.167 0.009 -0.790 -0.135 RESID 91 (E): -1.163 -0.216 0.190 -0.396 -1.069 -0.184 RESID 92 (I): 0.079 -0.396 1.053 -0.573 -2.608 -0.330 RESID 93 (K): -1.593 -0.242 -0.022 0.336 -0.639 -0.273 RESID 94 (E): -4.087 -0.066 -0.474 -0.226 1.233 -0.323 RESID 95 (M): 2.855 -0.018 -1.549 0.056 0.449 0.338 RESID 96 (H): 0.995 0.278 -0.712 -1.377 0.282 0.199 RESID 97 (G): 2.243 ----- -1.144 0.416 ----- -0.399 RESID 98 (L): -3.892 -0.054 0.093 -0.937 1.363 0.523 RESID 99 (R): -1.709 -0.090 -0.763 -0.065 0.547 -0.510 RESID 100 (I): 0.135 -0.979 -1.862 1.215 0.055 -0.015 RESID 101 (F): -0.323 -0.226 0.430 -0.592 -2.557 -0.399 RESID 102 (T): 1.068 -0.004 0.707 -1.196 -2.186 0.074 RESID 103 (S): -5.257 -0.097 -0.128 0.553 -0.770 0.005 RESID 104 (V): -0.828 -0.076 0.647 0.172 -2.928 -0.347 RESID 105 (P): ----- -0.380 0.434 -0.471 1.125 ----- RESID 106 (K): -1.928 -0.363 0.086 -0.663 -0.317 0.237 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 75 Average Difference: 0.027 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 84 Average Difference: 0.154 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 79 Average Difference: 0.190 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 79 Average Difference: 0.130 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 74 Average Difference: 0.437 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 75 Average Difference: -0.007 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.314 -0.040 RESID 28 (T): C 174.236 174.236 173.299 0.937 RESID 28 (T): CA 61.643 61.643 63.493 -1.850 RESID 28 (T): CB 69.482 69.482 69.222 0.260 RESID 29 (Q): N 123.443 123.443 123.773 -0.330 RESID 29 (Q): HA 4.673 4.673 4.731 -0.058 RESID 29 (Q): C 176.344 176.344 174.573 1.771 RESID 29 (Q): CA 55.783 55.783 54.916 0.867 RESID 29 (Q): CB 31.427 31.427 32.818 -1.391 RESID 29 (Q): H 8.394 8.394 8.431 -0.037 RESID 30 (T): N 114.633 114.633 111.711 2.922 RESID 30 (T): HA 4.389 4.389 4.698 -0.309 RESID 30 (T): C 174.880 174.880 174.858 0.022 RESID 30 (T): CA 60.544 60.544 60.224 0.320 RESID 30 (T): CB 70.437 70.437 71.679 -1.242 RESID 30 (T): H 9.253 9.253 8.355 0.898 RESID 31 (E): N 120.392 120.392 120.657 -0.265 RESID 31 (E): HA 3.919 3.919 4.147 -0.228 RESID 31 (E): C 179.428 179.428 178.178 1.250 RESID 31 (E): CA 59.539 59.539 59.100 0.439 RESID 31 (E): CB 28.871 28.871 29.391 -0.520 RESID 31 (E): H 8.901 8.901 8.950 -0.049 RESID 32 (G): N 107.333 107.333 108.905 -1.572 RESID 32 (G): C 175.276 175.276 175.567 -0.291 RESID 32 (G): CA 46.973 46.973 46.513 0.460 RESID 32 (G): H 8.551 8.551 8.523 0.028 RESID 33 (E): N 120.504 120.504 123.241 -2.737 RESID 33 (E): HA 3.578 3.578 3.798 -0.220 RESID 33 (E): C 180.760 180.760 178.948 1.812 RESID 33 (E): CA 59.356 59.356 59.766 -0.410 RESID 33 (E): CB 29.835 29.835 29.705 0.130 RESID 33 (E): H 8.094 8.094 8.201 -0.107 RESID 34 (L): N 121.855 121.855 118.894 2.961 RESID 34 (L): HA 3.812 3.812 4.011 -0.199 RESID 34 (L): C 178.510 178.510 178.771 -0.261 RESID 34 (L): CA 58.122 58.122 57.657 0.465 RESID 34 (L): CB 41.337 41.337 41.440 -0.103 RESID 34 (L): H 8.281 8.281 7.460 0.821 RESID 35 (R): N 121.316 121.316 119.765 1.551 RESID 35 (R): HA 3.934 3.934 3.928 0.006 RESID 35 (R): C 178.409 178.409 178.788 -0.379 RESID 35 (R): CA 59.175 59.175 59.428 -0.253 RESID 35 (R): CB 29.798 29.798 29.885 -0.087 RESID 35 (R): H 8.203 8.203 7.606 0.597 RESID 36 (V): N 118.084 118.084 118.372 -0.288 RESID 36 (V): HA 3.182 3.182 3.711 -0.529 RESID 36 (V): C 177.214 177.214 178.069 -0.855 RESID 36 (V): CA 66.712 66.712 66.506 0.206 RESID 36 (V): CB 31.040 31.040 30.955 0.085 RESID 36 (V): H 8.127 8.127 8.339 -0.212 RESID 37 (T): N 115.067 115.067 116.871 -1.804 RESID 37 (T): HA 4.281 4.281 3.908 0.373 RESID 37 (T): C 174.631 174.631 177.058 -2.427 RESID 37 (T): CA 68.220 68.220 67.027 1.193 RESID 37 (T): CB 68.024 68.024 68.365 -0.341 RESID 37 (T): H 7.766 7.766 8.184 -0.418 RESID 38 (Q): N 119.900 119.900 119.877 0.023 RESID 38 (Q): HA 3.780 3.780 4.115 -0.335 RESID 38 (Q): C 178.410 178.410 178.757 -0.347 RESID 38 (Q): CA 58.951 58.951 58.331 0.620 RESID 38 (Q): CB 27.478 27.478 28.003 -0.525 RESID 38 (Q): H 7.975 7.975 8.435 -0.460 RESID 39 (I): N 119.603 119.603 119.536 0.067 RESID 39 (I): HA 3.649 3.649 3.829 -0.180 RESID 39 (I): C 178.334 178.334 177.756 0.578 RESID 39 (I): CA 64.519 64.519 64.044 0.475 RESID 39 (I): CB 37.924 37.924 37.847 0.077 RESID 39 (I): H 7.757 7.757 7.384 0.373 RESID 40 (L): N 117.998 117.998 121.663 -3.665 RESID 40 (L): HA 3.983 3.983 4.036 -0.053 RESID 40 (L): C 178.009 178.009 179.112 -1.103 RESID 40 (L): CA 57.879 57.879 58.694 -0.815 RESID 40 (L): CB 41.708 41.708 41.326 0.382 RESID 40 (L): H 7.950 7.950 8.338 -0.388 RESID 41 (K): N 119.079 119.079 116.755 2.324 RESID 41 (K): HA 3.778 3.778 4.023 -0.245 RESID 41 (K): C 178.645 178.645 178.327 0.318 RESID 41 (K): CA 58.853 58.853 59.541 -0.688 RESID 41 (K): CB 31.973 31.973 32.121 -0.148 RESID 41 (K): H 8.506 8.506 7.754 0.752 RESID 42 (E): N 116.511 116.511 117.563 -1.052 RESID 42 (E): HA 3.902 3.902 4.199 -0.297 RESID 42 (E): C 178.350 178.350 178.579 -0.229 RESID 42 (E): CA 58.222 58.222 57.858 0.364 RESID 42 (E): CB 29.245 29.245 29.973 -0.728 RESID 42 (E): H 7.394 7.394 7.521 -0.127 RESID 43 (K): N 116.802 116.802 118.408 -1.606 RESID 43 (K): HA 3.920 3.920 3.919 0.001 RESID 43 (K): C 175.427 175.427 176.922 -1.495 RESID 43 (K): CA 56.066 56.066 56.915 -0.849 RESID 43 (K): CB 32.406 32.406 32.843 -0.437 RESID 43 (K): H 7.825 7.825 7.965 -0.140 RESID 44 (F): N 117.654 117.654 116.406 1.248 RESID 44 (F): HA 4.814 4.814 4.994 -0.180 RESID 44 (F): C 173.725 173.725 173.992 -0.267 RESID 44 (F): CA 56.062 56.062 55.127 0.935 RESID 44 (F): CB 37.238 37.238 38.312 -1.073 RESID 44 (F): H 8.130 8.130 7.781 0.349 RESID 45 (P): HA 4.459 4.459 4.471 -0.012 RESID 45 (P): C 178.342 178.342 177.867 0.475 RESID 45 (P): CA 64.184 64.184 64.237 -0.053 RESID 45 (P): CB 31.655 31.655 31.849 -0.194 RESID 46 (R): N 116.625 116.625 116.321 0.304 RESID 46 (R): HA 4.288 4.288 4.456 -0.168 RESID 46 (R): C 176.710 176.710 175.619 1.091 RESID 46 (R): CA 54.969 54.969 54.709 0.260 RESID 46 (R): CB 29.210 29.210 29.580 -0.370 RESID 46 (R): H 8.710 8.710 8.422 0.288 RESID 47 (A): N 124.605 124.605 122.501 2.104 RESID 47 (A): HA 4.254 4.254 4.429 -0.175 RESID 47 (A): C 178.076 178.076 178.073 0.003 RESID 47 (A): CA 53.507 53.507 52.814 0.693 RESID 47 (A): CB 18.129 18.129 19.623 -1.494 RESID 47 (A): H 7.738 7.738 7.500 0.238 RESID 48 (T): N 114.737 114.737 112.362 2.375 RESID 48 (T): HA 4.146 4.146 4.458 -0.312 RESID 48 (T): C 175.612 175.612 174.393 1.219 RESID 48 (T): CA 62.417 62.417 61.763 0.654 RESID 48 (T): CB 68.210 68.210 70.771 -2.561 RESID 48 (T): H 8.515 8.515 8.719 -0.204 RESID 49 (A): N 122.515 122.515 123.933 -1.418 RESID 49 (A): HA 4.455 4.455 4.789 -0.334 RESID 49 (A): C 175.168 175.168 174.661 0.507 RESID 49 (A): CA 52.868 52.868 51.615 1.253 RESID 49 (A): CB 21.159 21.159 21.691 -0.531 RESID 49 (A): H 7.431 7.431 7.656 -0.225 RESID 50 (I): N 121.551 121.551 117.090 4.461 RESID 50 (I): HA 4.532 4.532 5.286 -0.754 RESID 50 (I): C 174.140 174.140 174.355 -0.215 RESID 50 (I): CA 61.184 61.184 60.465 0.719 RESID 50 (I): CB 41.809 41.809 40.596 1.213 RESID 50 (I): H 8.130 8.130 8.234 -0.104 RESID 51 (K): N 129.068 129.068 123.827 5.241 RESID 51 (K): HA 4.545 4.545 4.729 -0.184 RESID 51 (K): C 173.919 173.919 173.455 0.464 RESID 51 (K): CA 55.426 55.426 54.868 0.558 RESID 51 (K): CB 35.349 35.349 35.607 -0.258 RESID 51 (K): H 9.165 9.165 8.978 0.187 RESID 52 (V): N 128.257 128.257 122.525 5.732 RESID 52 (V): HA 4.736 4.736 5.283 -0.547 RESID 52 (V): C 174.502 174.502 175.976 -1.474 RESID 52 (V): CA 60.864 60.864 60.267 0.596 RESID 52 (V): CB 33.819 33.819 35.124 -1.305 RESID 52 (V): H 8.504 8.504 8.506 -0.002 RESID 53 (T): N 121.708 121.708 120.465 1.243 RESID 53 (T): HA 4.788 4.788 4.675 0.113 RESID 53 (T): C 173.526 173.526 172.778 0.748 RESID 53 (T): CA 60.532 60.532 61.434 -0.902 RESID 53 (T): CB 71.567 71.567 71.705 -0.138 RESID 53 (T): H 8.855 8.855 9.023 -0.168 RESID 54 (D): N 130.748 130.748 126.092 4.656 RESID 54 (D): HA 4.404 4.404 4.571 -0.167 RESID 54 (D): C 176.566 176.566 176.774 -0.208 RESID 54 (D): CA 54.463 54.463 53.866 0.597 RESID 54 (D): CB 39.418 39.418 41.082 -1.664 RESID 54 (D): H 11.385 11.385 8.597 2.788 RESID 55 (I): N 123.664 123.664 119.869 3.795 RESID 55 (I): HA 4.652 4.652 4.437 0.215 RESID 55 (I): C 175.057 175.057 175.678 -0.621 RESID 55 (I): CA 61.001 61.001 60.179 0.822 RESID 55 (I): CB 36.276 36.276 37.953 -1.677 RESID 55 (I): H 7.937 7.937 7.952 -0.015 RESID 56 (S): N 117.981 117.981 116.843 1.138 RESID 56 (S): HA 4.662 4.662 4.761 -0.099 RESID 56 (S): C 175.119 175.119 175.002 0.117 RESID 56 (S): CA 56.523 56.523 56.737 -0.214 RESID 56 (S): CB 64.537 64.537 63.245 1.292 RESID 56 (S): H 9.400 9.400 8.531 0.869 RESID 57 (G): N 111.641 111.641 110.241 1.400 RESID 57 (G): C 175.080 175.080 174.605 0.475 RESID 57 (G): CA 46.060 46.060 45.556 0.504 RESID 57 (G): H 8.516 8.516 8.472 0.044 RESID 58 (G): N 106.115 106.115 107.138 -1.023 RESID 58 (G): C 174.502 174.502 173.992 0.510 RESID 58 (G): CA 45.570 45.570 45.167 0.403 RESID 58 (G): H 7.661 7.661 7.618 0.043 RESID 59 (C): N 114.761 114.761 119.738 -4.977 RESID 59 (C): HA 4.473 4.473 4.681 -0.208 RESID 59 (C): C 175.368 175.368 175.679 -0.311 RESID 59 (C): CA 58.541 58.541 59.472 -0.931 RESID 59 (C): CB 27.770 27.770 29.982 -2.212 RESID 59 (C): H 7.020 7.020 8.009 -0.989 RESID 60 (G): N 113.138 113.138 110.438 2.700 RESID 60 (G): C 172.663 172.663 174.271 -1.608 RESID 60 (G): CA 45.436 45.436 45.830 -0.394 RESID 60 (G): H 9.370 9.370 8.466 0.904 RESID 61 (A): N 120.750 120.750 120.908 -0.158 RESID 61 (A): HA 4.216 4.216 4.687 -0.471 RESID 61 (A): C 177.156 177.156 176.584 0.572 RESID 61 (A): CA 52.548 52.548 52.507 0.041 RESID 61 (A): CB 19.803 19.803 20.114 -0.311 RESID 61 (A): H 7.730 7.730 8.248 -0.518 RESID 62 (M): N 114.614 114.614 116.818 -2.204 RESID 62 (M): HA 4.854 4.854 4.650 0.204 RESID 62 (M): C 173.703 173.703 174.215 -0.512 RESID 62 (M): CA 54.507 54.507 54.873 -0.366 RESID 62 (M): CB 36.533 36.533 35.802 0.731 RESID 62 (M): H 7.077 7.077 7.439 -0.362 RESID 63 (Y): N 118.752 118.752 120.107 -1.355 RESID 63 (Y): HA 5.265 5.265 5.302 -0.037 RESID 63 (Y): C 173.969 173.969 174.567 -0.598 RESID 63 (Y): CA 56.523 56.523 56.639 -0.116 RESID 63 (Y): CB 42.229 42.229 42.946 -0.717 RESID 63 (Y): H 7.568 7.568 8.602 -1.034 RESID 64 (E): N 122.144 122.144 121.612 0.532 RESID 64 (E): HA 5.245 5.245 5.200 0.045 RESID 64 (E): C 175.035 175.035 175.605 -0.570 RESID 64 (E): CA 54.650 54.650 55.511 -0.861 RESID 64 (E): CB 32.466 32.466 32.212 0.254 RESID 64 (E): H 9.509 9.509 9.143 0.366 RESID 65 (I): N 128.373 128.373 126.165 2.208 RESID 65 (I): HA 4.607 4.607 4.928 -0.321 RESID 65 (I): C 173.304 173.304 174.409 -1.105 RESID 65 (I): CA 59.082 59.082 60.285 -1.202 RESID 65 (I): CB 40.172 40.172 41.382 -1.210 RESID 65 (I): H 9.125 9.125 9.276 -0.151 RESID 66 (K): N 126.873 126.873 127.368 -0.495 RESID 66 (K): HA 5.516 5.516 5.295 0.221 RESID 66 (K): C 175.346 175.346 175.345 0.001 RESID 66 (K): CA 54.330 54.330 55.454 -1.124 RESID 66 (K): CB 33.857 33.857 34.810 -0.953 RESID 66 (K): H 8.990 8.990 9.036 -0.046 RESID 67 (I): N 121.723 121.723 123.205 -1.482 RESID 67 (I): HA 4.904 4.904 5.202 -0.298 RESID 67 (I): C 172.593 172.593 174.654 -2.061 RESID 67 (I): CA 59.301 59.301 59.208 0.093 RESID 67 (I): CB 41.682 41.682 42.342 -0.660 RESID 67 (I): H 8.292 8.292 9.121 -0.829 RESID 68 (E): N 129.053 129.053 123.673 5.380 RESID 68 (E): HA 5.271 5.271 5.231 0.040 RESID 68 (E): C 175.745 175.745 174.426 1.319 RESID 68 (E): CA 53.325 53.325 55.966 -2.641 RESID 68 (E): CB 32.772 32.772 33.498 -0.726 RESID 68 (E): H 8.577 8.577 8.767 -0.190 RESID 69 (S): N 115.327 115.327 121.282 -5.955 RESID 69 (S): HA 4.672 4.672 4.980 -0.308 RESID 69 (S): C 175.271 175.271 174.608 0.663 RESID 69 (S): CA 57.391 57.391 56.546 0.845 RESID 69 (S): CB 62.943 62.943 65.071 -2.128 RESID 69 (S): H 8.743 8.743 9.251 -0.508 RESID 70 (E): N 129.533 129.533 127.238 2.295 RESID 70 (E): HA 4.055 4.055 4.185 -0.130 RESID 70 (E): C 177.987 177.987 177.450 0.537 RESID 70 (E): CA 58.657 58.657 58.591 0.066 RESID 70 (E): CB 29.161 29.161 29.320 -0.159 RESID 70 (E): H 9.744 9.744 9.111 0.633 RESID 71 (E): N 119.504 119.504 118.851 0.653 RESID 71 (E): HA 3.932 3.932 4.233 -0.301 RESID 71 (E): C 176.098 176.098 177.594 -1.496 RESID 71 (E): CA 57.939 57.939 57.771 0.168 RESID 71 (E): CB 28.561 28.561 29.513 -0.952 RESID 71 (E): H 8.999 8.999 7.525 1.474 RESID 72 (F): N 115.889 115.889 119.692 -3.803 RESID 72 (F): HA 4.529 4.529 4.653 -0.124 RESID 72 (F): C 175.140 175.140 176.828 -1.688 RESID 72 (F): CA 55.493 55.493 57.325 -1.832 RESID 72 (F): CB 37.633 37.633 38.644 -1.011 RESID 72 (F): H 6.983 6.983 7.969 -0.986 RESID 73 (K): N 120.336 120.336 118.223 2.113 RESID 73 (K): HA 3.900 3.900 4.206 -0.306 RESID 73 (K): C 176.137 176.137 177.136 -0.999 RESID 73 (K): CA 58.442 58.442 58.457 -0.015 RESID 73 (K): CB 32.609 32.609 32.068 0.541 RESID 73 (K): H 7.501 7.501 7.957 -0.456 RESID 74 (E): N 115.890 115.890 117.811 -1.921 RESID 74 (E): HA 3.904 3.904 4.408 -0.504 RESID 74 (E): C 175.048 175.048 176.325 -1.277 RESID 74 (E): CA 57.117 57.117 55.740 1.377 RESID 74 (E): CB 27.154 27.154 29.456 -2.302 RESID 74 (E): H 8.745 8.745 8.137 0.608 RESID 75 (K): N 117.415 117.415 121.052 -3.637 RESID 75 (K): HA 4.612 4.612 4.552 0.060 RESID 75 (K): C 176.881 176.881 175.985 0.896 RESID 75 (K): CA 53.781 53.781 54.566 -0.784 RESID 75 (K): CB 34.664 34.664 34.121 0.543 RESID 75 (K): H 7.440 7.440 7.411 0.029 RESID 76 (R): N 122.653 122.653 123.095 -0.442 RESID 76 (R): HA 4.347 4.347 4.224 0.123 RESID 76 (R): C 178.209 178.209 177.356 0.853 RESID 76 (R): CA 55.381 55.381 56.014 -0.633 RESID 76 (R): CB 30.540 30.540 30.705 -0.165 RESID 76 (R): H 8.792 8.792 8.682 0.110 RESID 77 (T): HA 3.819 3.819 3.700 0.119 RESID 77 (T): C 175.434 175.434 176.723 -1.289 RESID 77 (T): CA 67.427 67.427 67.215 0.212 RESID 77 (T): CB 67.981 67.981 68.440 -0.459 RESID 78 (V): N 116.135 116.135 120.632 -4.497 RESID 78 (V): HA 3.607 3.607 3.795 -0.188 RESID 78 (V): C 177.854 177.854 177.423 0.431 RESID 78 (V): CA 65.341 65.341 65.701 -0.360 RESID 78 (V): CB 30.773 30.773 31.645 -0.872 RESID 78 (V): H 8.291 8.291 8.102 0.189 RESID 79 (Q): N 119.013 119.013 116.585 2.428 RESID 79 (Q): HA 4.107 4.107 4.132 -0.025 RESID 79 (Q): C 178.535 178.535 178.313 0.222 RESID 79 (Q): CA 58.076 58.076 58.503 -0.427 RESID 79 (Q): CB 29.176 29.176 28.374 0.802 RESID 79 (Q): H 6.710 6.710 7.665 -0.955 RESID 80 (Q): N 119.825 119.825 119.064 0.761 RESID 80 (Q): HA 3.954 3.954 4.115 -0.161 RESID 80 (Q): C 177.940 177.940 177.988 -0.048 RESID 80 (Q): CA 58.465 58.465 58.515 -0.050 RESID 80 (Q): CB 26.975 26.975 28.609 -1.634 RESID 80 (Q): H 7.939 7.939 7.707 0.232 RESID 81 (H): N 116.655 116.655 119.357 -2.702 RESID 81 (H): HA 3.951 3.951 4.014 -0.064 RESID 81 (H): C 177.811 177.811 177.725 0.086 RESID 81 (H): CA 58.762 58.762 58.609 0.153 RESID 81 (H): CB 30.169 30.169 29.854 0.315 RESID 81 (H): H 8.306 8.306 7.849 0.457 RESID 82 (Q): N 119.582 119.582 118.473 1.109 RESID 82 (Q): HA 4.091 4.091 3.984 0.107 RESID 82 (Q): C 178.018 178.018 177.961 0.057 RESID 82 (Q): CA 58.932 58.932 58.897 0.035 RESID 82 (Q): CB 27.469 27.469 28.143 -0.674 RESID 82 (Q): H 7.934 7.934 8.195 -0.261 RESID 83 (M): N 117.992 117.992 117.621 0.371 RESID 83 (M): HA 4.064 4.064 4.318 -0.254 RESID 83 (M): C 179.230 179.230 178.762 0.468 RESID 83 (M): CA 59.465 59.465 59.498 -0.033 RESID 83 (M): CB 34.026 34.026 32.869 1.157 RESID 83 (M): H 7.928 7.928 7.826 0.102 RESID 84 (V): N 120.650 120.650 119.338 1.312 RESID 84 (V): HA 3.580 3.580 3.968 -0.388 RESID 84 (V): C 176.333 176.333 177.937 -1.604 RESID 84 (V): CA 66.895 66.895 65.920 0.975 RESID 84 (V): CB 31.189 31.189 31.167 0.022 RESID 84 (V): H 7.444 7.444 7.649 -0.205 RESID 85 (N): N 117.636 117.636 118.732 -1.096 RESID 85 (N): HA 4.060 4.060 4.476 -0.416 RESID 85 (N): C 178.004 178.004 177.806 0.198 RESID 85 (N): CA 56.797 56.797 56.447 0.350 RESID 85 (N): CB 38.563 38.563 38.742 -0.179 RESID 85 (N): H 8.354 8.354 8.148 0.206 RESID 86 (Q): N 116.916 116.916 119.292 -2.376 RESID 86 (Q): HA 3.842 3.842 4.043 -0.201 RESID 86 (Q): C 178.163 178.163 178.138 0.025 RESID 86 (Q): CA 58.442 58.442 58.211 0.231 RESID 86 (Q): CB 27.820 27.820 28.164 -0.344 RESID 86 (Q): H 8.524 8.524 8.336 0.188 RESID 87 (A): N 120.266 120.266 121.009 -0.743 RESID 87 (A): HA 3.984 3.984 4.150 -0.166 RESID 87 (A): C 178.159 178.159 178.521 -0.362 RESID 87 (A): CA 54.238 54.238 54.783 -0.545 RESID 87 (A): CB 18.578 18.578 19.015 -0.437 RESID 87 (A): H 7.484 7.484 7.634 -0.150 RESID 88 (L): N 113.307 113.307 113.890 -0.583 RESID 88 (L): HA 4.354 4.354 4.627 -0.273 RESID 88 (L): C 177.310 177.310 177.819 -0.509 RESID 88 (L): CA 54.113 54.113 54.717 -0.604 RESID 88 (L): CB 42.346 42.346 41.348 0.998 RESID 88 (L): H 7.196 7.196 7.532 -0.336 RESID 89 (K): N 120.127 120.127 123.089 -2.962 RESID 89 (K): HA 3.966 3.966 4.106 -0.140 RESID 89 (K): C 177.161 177.161 177.882 -0.721 RESID 89 (K): CA 59.402 59.402 59.932 -0.530 RESID 89 (K): CB 32.105 32.105 32.204 -0.099 RESID 89 (K): H 7.338 7.338 8.217 -0.879 RESID 90 (E): N 115.917 115.917 115.619 0.298 RESID 90 (E): HA 4.092 4.092 4.279 -0.187 RESID 90 (E): C 176.879 176.879 177.021 -0.142 RESID 90 (E): CA 57.387 57.387 57.977 -0.590 RESID 90 (E): CB 28.809 28.809 29.755 -0.946 RESID 90 (E): H 8.240 8.240 8.355 -0.115 RESID 91 (E): N 118.001 118.001 119.164 -1.163 RESID 91 (E): HA 4.203 4.203 4.488 -0.285 RESID 91 (E): C 176.544 176.544 175.833 0.711 RESID 91 (E): CA 56.723 56.723 56.843 -0.119 RESID 91 (E): CB 30.720 30.720 32.306 -1.587 RESID 91 (E): H 7.640 7.640 7.775 -0.135 RESID 92 (I): N 118.184 118.184 118.727 -0.543 RESID 92 (I): HA 4.092 4.092 4.346 -0.254 RESID 92 (I): C 175.564 175.564 175.052 0.512 RESID 92 (I): CA 59.988 59.988 60.600 -0.612 RESID 92 (I): CB 37.540 37.540 40.420 -2.880 RESID 92 (I): H 7.903 7.903 8.142 -0.239 RESID 93 (K): N 122.921 122.921 124.076 -1.155 RESID 93 (K): HA 4.089 4.089 4.274 -0.185 RESID 93 (K): C 177.055 177.055 176.739 0.316 RESID 93 (K): CA 57.726 57.726 57.707 0.019 RESID 93 (K): CB 32.115 32.115 32.749 -0.634 RESID 93 (K): H 8.047 8.047 8.510 -0.463 RESID 94 (E): N 117.376 117.376 119.913 -2.537 RESID 94 (E): HA 4.295 4.295 4.042 0.253 RESID 94 (E): C 175.931 175.931 176.382 -0.451 RESID 94 (E): CA 55.335 55.335 55.581 -0.246 RESID 94 (E): CB 29.133 29.133 27.155 1.978 RESID 94 (E): H 7.884 7.884 8.348 -0.464 RESID 95 (M): N 120.642 120.642 120.052 0.590 RESID 95 (M): HA 4.275 4.275 4.136 0.139 RESID 95 (M): C 176.100 176.100 177.611 -1.511 RESID 95 (M): CA 56.024 56.024 57.589 -1.565 RESID 95 (M): CB 32.118 32.118 32.247 -0.129 RESID 95 (M): H 8.080 8.080 7.957 0.123 RESID 96 (H): N 119.198 119.198 116.528 2.670 RESID 96 (H): HA 4.641 4.641 4.333 0.308 RESID 96 (H): C 175.568 175.568 176.069 -0.501 RESID 96 (H): CA 56.415 56.415 57.408 -0.993 RESID 96 (H): CB 30.204 30.204 28.520 1.684 RESID 96 (H): H 8.441 8.441 8.018 0.423 RESID 97 (G): N 107.376 107.376 107.199 0.177 RESID 97 (G): C 171.839 171.839 173.589 -1.750 RESID 97 (G): CA 45.353 45.353 44.755 0.598 RESID 97 (G): H 7.835 7.835 7.762 0.073 RESID 98 (L): N 117.924 117.924 122.000 -4.076 RESID 98 (L): HA 5.040 5.040 5.009 0.031 RESID 98 (L): C 176.180 176.180 175.880 0.300 RESID 98 (L): CA 53.515 53.515 54.157 -0.642 RESID 98 (L): CB 44.480 44.480 42.867 1.613 RESID 98 (L): H 7.678 7.678 7.428 0.250 RESID 99 (R): N 125.090 125.090 126.842 -1.752 RESID 99 (R): HA 4.374 4.374 4.417 -0.043 RESID 99 (R): C 173.637 173.637 174.425 -0.788 RESID 99 (R): CA 54.832 54.832 55.047 -0.215 RESID 99 (R): CB 31.324 31.324 30.741 0.583 RESID 99 (R): H 8.672 8.672 9.161 -0.489 RESID 100 (I): N 125.119 125.119 124.654 0.465 RESID 100 (I): HA 4.205 4.205 5.130 -0.925 RESID 100 (I): C 173.489 173.489 175.223 -1.734 RESID 100 (I): CA 60.909 60.909 59.463 1.446 RESID 100 (I): CB 39.953 39.953 40.014 -0.062 RESID 100 (I): H 8.063 8.063 7.905 0.158 RESID 101 (F): N 125.171 125.171 124.411 0.760 RESID 101 (F): HA 4.717 4.717 4.905 -0.188 RESID 101 (F): C 174.791 174.791 174.378 0.413 RESID 101 (F): CA 56.432 56.432 57.166 -0.734 RESID 101 (F): CB 40.118 40.118 42.611 -2.493 RESID 101 (F): H 8.984 8.984 8.991 -0.007 RESID 102 (T): N 115.901 115.901 113.756 2.145 RESID 102 (T): HA 5.122 5.122 5.305 -0.183 RESID 102 (T): C 174.236 174.236 173.458 0.778 RESID 102 (T): CA 58.625 58.625 59.877 -1.252 RESID 102 (T): CB 69.201 69.201 71.207 -2.006 RESID 102 (T): H 8.503 8.503 8.237 0.266 RESID 103 (S): N 112.894 112.894 115.316 -2.422 RESID 103 (S): HA 4.650 4.650 4.726 -0.076 RESID 103 (S): C 172.161 172.161 171.946 0.215 RESID 103 (S): CA 56.980 56.980 57.382 -0.402 RESID 103 (S): CB 65.058 65.058 65.336 -0.278 RESID 103 (S): H 8.271 8.271 8.109 0.162 RESID 104 (V): N 117.941 117.941 119.413 -1.472 RESID 104 (V): HA 4.655 4.655 4.669 -0.014 RESID 104 (V): C 174.270 174.270 173.656 0.614 RESID 104 (V): CA 58.442 58.442 58.215 0.227 RESID 104 (V): CB 32.695 32.695 35.480 -2.785 RESID 104 (V): H 8.219 8.219 8.487 -0.268 RESID 105 (P): HA 4.251 4.251 4.607 -0.356 RESID 105 (P): C 176.123 176.123 175.586 0.537 RESID 105 (P): CA 62.783 62.783 63.068 -0.285 RESID 105 (P): CB 31.632 31.632 31.287 0.345 RESID 106 (K): N 123.090 123.090 125.245 -2.155 RESID 106 (K): HA 4.135 4.135 4.522 -0.387 RESID 106 (K): C 175.457 175.457 176.145 -0.688 RESID 106 (K): CA 56.133 56.133 55.555 0.578 RESID 106 (K): CB 32.573 32.573 33.645 -1.072 RESID 106 (K): H 8.446 8.446 8.320 0.126 N HA C CA CB H RESID 29 (Q): -0.330 -0.058 1.771 0.867 -1.391 -0.037 RESID 30 (T): 2.922 -0.309 0.022 0.320 -1.242 0.898 RESID 31 (E): -0.265 -0.228 1.250 0.439 -0.520 -0.049 RESID 32 (G): -1.572 ----- -0.291 0.460 ----- 0.028 RESID 33 (E): -2.737 -0.220 1.812 -0.410 0.130 -0.107 RESID 34 (L): 2.961 -0.199 -0.261 0.465 -0.103 0.821 RESID 35 (R): 1.551 0.006 -0.379 -0.253 -0.087 0.597 RESID 36 (V): -0.288 -0.529 -0.855 0.206 0.085 -0.212 RESID 37 (T): -1.804 0.373 -2.427 1.193 -0.341 -0.418 RESID 38 (Q): 0.023 -0.335 -0.347 0.620 -0.525 -0.460 RESID 39 (I): 0.067 -0.180 0.578 0.475 0.077 0.373 RESID 40 (L): -3.665 -0.053 -1.103 -0.815 0.382 -0.388 RESID 41 (K): 2.324 -0.245 0.318 -0.688 -0.148 0.752 RESID 42 (E): -1.052 -0.297 -0.229 0.364 -0.728 -0.127 RESID 43 (K): -1.606 0.001 -1.495 -0.849 -0.437 -0.140 RESID 44 (F): 1.248 -0.180 -0.267 0.935 -1.073 0.349 RESID 45 (P): ----- -0.012 0.475 -0.053 -0.194 ----- RESID 46 (R): 0.304 -0.168 1.091 0.260 -0.370 0.288 RESID 47 (A): 2.104 -0.175 0.003 0.693 -1.494 0.238 RESID 48 (T): 2.375 -0.312 1.219 0.654 -2.561 -0.204 RESID 49 (A): -1.418 -0.334 0.507 1.253 -0.531 -0.225 RESID 50 (I): 4.461 -0.754 -0.215 0.719 1.213 -0.104 RESID 51 (K): 5.241 -0.184 0.464 0.558 -0.258 0.187 RESID 52 (V): 5.732 -0.547 -1.474 0.596 -1.305 -0.002 RESID 53 (T): 1.243 0.113 0.748 -0.902 -0.138 -0.168 RESID 54 (D): 4.656 -0.167 -0.208 0.597 -1.664 2.788 RESID 55 (I): 3.795 0.215 -0.621 0.822 -1.677 -0.015 RESID 56 (S): 1.138 -0.099 0.117 -0.214 1.292 0.869 RESID 57 (G): 1.400 ----- 0.475 0.504 ----- 0.044 RESID 58 (G): -1.023 ----- 0.510 0.403 ----- 0.043 RESID 59 (C): -4.977 -0.208 -0.311 -0.931 -2.212 -0.989 RESID 60 (G): 2.700 ----- -1.608 -0.394 ----- 0.904 RESID 61 (A): -0.158 -0.471 0.572 0.041 -0.311 -0.518 RESID 62 (M): -2.204 0.204 -0.512 -0.366 0.731 -0.362 RESID 63 (Y): -1.355 -0.037 -0.598 -0.116 -0.717 -1.034 RESID 64 (E): 0.532 0.045 -0.570 -0.861 0.254 0.366 RESID 65 (I): 2.208 -0.321 -1.105 -1.202 -1.210 -0.151 RESID 66 (K): -0.495 0.221 0.001 -1.124 -0.953 -0.046 RESID 67 (I): -1.482 -0.298 -2.061 0.093 -0.660 -0.829 RESID 68 (E): 5.380 0.040 1.319 -2.641 -0.726 -0.190 RESID 69 (S): -5.955 -0.308 0.663 0.845 -2.128 -0.508 RESID 70 (E): 2.295 -0.130 0.537 0.066 -0.159 0.633 RESID 71 (E): 0.653 -0.301 -1.496 0.168 -0.952 1.474 RESID 72 (F): -3.803 -0.124 -1.688 -1.832 -1.011 -0.986 RESID 73 (K): 2.113 -0.306 -0.999 -0.015 0.541 -0.456 RESID 74 (E): -1.921 -0.504 -1.277 1.377 -2.302 0.608 RESID 75 (K): -3.637 0.060 0.896 -0.784 0.543 0.029 RESID 76 (R): -0.442 0.123 0.853 -0.633 -0.165 0.110 RESID 77 (T): ----- 0.119 -1.289 0.212 -0.459 ----- RESID 78 (V): -4.497 -0.188 0.431 -0.360 -0.872 0.189 RESID 79 (Q): 2.428 -0.025 0.222 -0.427 0.802 -0.955 RESID 80 (Q): 0.761 -0.161 -0.048 -0.050 -1.634 0.232 RESID 81 (H): -2.702 -0.064 0.086 0.153 0.315 0.457 RESID 82 (Q): 1.109 0.107 0.057 0.035 -0.674 -0.261 RESID 83 (M): 0.371 -0.254 0.468 -0.033 1.157 0.102 RESID 84 (V): 1.312 -0.388 -1.604 0.975 0.022 -0.205 RESID 85 (N): -1.096 -0.416 0.198 0.350 -0.179 0.206 RESID 86 (Q): -2.376 -0.201 0.025 0.231 -0.344 0.188 RESID 87 (A): -0.743 -0.166 -0.362 -0.545 -0.437 -0.150 RESID 88 (L): -0.583 -0.273 -0.509 -0.604 0.998 -0.336 RESID 89 (K): -2.962 -0.140 -0.721 -0.530 -0.099 -0.879 RESID 90 (E): 0.298 -0.187 -0.142 -0.590 -0.946 -0.115 RESID 91 (E): -1.163 -0.285 0.711 -0.119 -1.587 -0.135 RESID 92 (I): -0.543 -0.254 0.512 -0.612 -2.880 -0.239 RESID 93 (K): -1.155 -0.185 0.316 0.019 -0.634 -0.463 RESID 94 (E): -2.537 0.253 -0.451 -0.246 1.978 -0.464 RESID 95 (M): 0.590 0.139 -1.511 -1.565 -0.129 0.123 RESID 96 (H): 2.670 0.308 -0.501 -0.993 1.684 0.423 RESID 97 (G): 0.177 ----- -1.750 0.598 ----- 0.073 RESID 98 (L): -4.076 0.031 0.300 -0.642 1.613 0.250 RESID 99 (R): -1.752 -0.043 -0.788 -0.215 0.583 -0.489 RESID 100 (I): 0.465 -0.925 -1.734 1.446 -0.062 0.158 RESID 101 (F): 0.760 -0.188 0.413 -0.734 -2.493 -0.007 RESID 102 (T): 2.145 -0.183 0.778 -1.252 -2.006 0.266 RESID 103 (S): -2.422 -0.076 0.215 -0.402 -0.278 0.162 RESID 104 (V): -1.472 -0.014 0.614 0.227 -2.785 -0.268 RESID 105 (P): ----- -0.356 0.537 -0.285 0.345 ----- RESID 106 (K): -2.155 -0.387 -0.688 0.578 -1.072 0.126 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 75 Average Difference: 0.025 +/- 2.473 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 84 Average Difference: 0.147 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 79 Average Difference: 0.145 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 0.772 ppm Count: 79 Average Difference: 0.080 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 74 Average Difference: 0.471 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 75 Average Difference: -0.022 +/- 0.572 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.053 0.221 RESID 28 (T): C 174.236 174.236 172.965 1.271 RESID 28 (T): CA 61.643 61.643 62.337 -0.694 RESID 28 (T): CB 69.482 69.482 69.520 -0.038 RESID 29 (Q): N 123.443 123.443 119.523 3.920 RESID 29 (Q): HA 4.673 4.673 4.577 0.096 RESID 29 (Q): C 176.344 176.344 174.266 2.078 RESID 29 (Q): CA 55.783 55.783 55.371 0.412 RESID 29 (Q): CB 31.427 31.427 31.667 -0.240 RESID 29 (Q): H 8.394 8.394 8.350 0.044 RESID 30 (T): N 114.633 114.633 113.986 0.647 RESID 30 (T): HA 4.389 4.389 4.709 -0.320 RESID 30 (T): C 174.880 174.880 175.105 -0.225 RESID 30 (T): CA 60.544 60.544 60.553 -0.009 RESID 30 (T): CB 70.437 70.437 70.894 -0.457 RESID 30 (T): H 9.253 9.253 8.287 0.966 RESID 31 (E): N 120.392 120.392 121.636 -1.244 RESID 31 (E): HA 3.919 3.919 4.068 -0.149 RESID 31 (E): C 179.428 179.428 178.514 0.914 RESID 31 (E): CA 59.539 59.539 59.756 -0.217 RESID 31 (E): CB 28.871 28.871 29.417 -0.546 RESID 31 (E): H 8.901 8.901 8.968 -0.067 RESID 32 (G): N 107.333 107.333 107.735 -0.402 RESID 32 (G): C 175.276 175.276 175.792 -0.516 RESID 32 (G): CA 46.973 46.973 46.796 0.177 RESID 32 (G): H 8.551 8.551 8.888 -0.337 RESID 33 (E): N 120.504 120.504 122.835 -2.331 RESID 33 (E): HA 3.578 3.578 3.942 -0.364 RESID 33 (E): C 180.760 180.760 178.740 2.020 RESID 33 (E): CA 59.356 59.356 59.526 -0.170 RESID 33 (E): CB 29.835 29.835 29.665 0.170 RESID 33 (E): H 8.094 8.094 7.684 0.410 RESID 34 (L): N 121.855 121.855 118.811 3.044 RESID 34 (L): HA 3.812 3.812 4.065 -0.253 RESID 34 (L): C 178.510 178.510 179.141 -0.631 RESID 34 (L): CA 58.122 58.122 57.947 0.176 RESID 34 (L): CB 41.337 41.337 41.537 -0.200 RESID 34 (L): H 8.281 8.281 7.405 0.876 RESID 35 (R): N 121.316 121.316 119.834 1.482 RESID 35 (R): HA 3.934 3.934 3.975 -0.041 RESID 35 (R): C 178.409 178.409 178.730 -0.321 RESID 35 (R): CA 59.175 59.175 59.498 -0.323 RESID 35 (R): CB 29.798 29.798 29.976 -0.178 RESID 35 (R): H 8.203 8.203 8.124 0.079 RESID 36 (V): N 118.084 118.084 118.415 -0.331 RESID 36 (V): HA 3.182 3.182 3.674 -0.492 RESID 36 (V): C 177.214 177.214 177.702 -0.488 RESID 36 (V): CA 66.712 66.712 66.438 0.274 RESID 36 (V): CB 31.040 31.040 31.026 0.014 RESID 36 (V): H 8.127 8.127 8.347 -0.220 RESID 37 (T): N 115.067 115.067 116.870 -1.803 RESID 37 (T): HA 4.281 4.281 3.870 0.411 RESID 37 (T): C 174.631 174.631 176.896 -2.265 RESID 37 (T): CA 68.220 68.220 66.941 1.279 RESID 37 (T): CB 68.024 68.024 68.607 -0.583 RESID 37 (T): H 7.766 7.766 8.125 -0.359 RESID 38 (Q): N 119.900 119.900 120.192 -0.292 RESID 38 (Q): HA 3.780 3.780 4.107 -0.327 RESID 38 (Q): C 178.410 178.410 178.673 -0.263 RESID 38 (Q): CA 58.951 58.951 58.349 0.602 RESID 38 (Q): CB 27.478 27.478 28.043 -0.565 RESID 38 (Q): H 7.975 7.975 8.029 -0.054 RESID 39 (I): N 119.603 119.603 120.147 -0.544 RESID 39 (I): HA 3.649 3.649 3.753 -0.104 RESID 39 (I): C 178.334 178.334 177.896 0.438 RESID 39 (I): CA 64.519 64.519 64.694 -0.175 RESID 39 (I): CB 37.924 37.924 37.746 0.178 RESID 39 (I): H 7.757 7.757 7.787 -0.030 RESID 40 (L): N 117.998 117.998 121.284 -3.286 RESID 40 (L): HA 3.983 3.983 4.045 -0.062 RESID 40 (L): C 178.009 178.009 179.049 -1.040 RESID 40 (L): CA 57.879 57.879 58.588 -0.709 RESID 40 (L): CB 41.708 41.708 41.393 0.315 RESID 40 (L): H 7.950 7.950 8.350 -0.400 RESID 41 (K): N 119.079 119.079 116.854 2.225 RESID 41 (K): HA 3.778 3.778 4.062 -0.284 RESID 41 (K): C 178.645 178.645 177.785 0.860 RESID 41 (K): CA 58.853 58.853 59.219 -0.367 RESID 41 (K): CB 31.973 31.973 32.099 -0.126 RESID 41 (K): H 8.506 8.506 7.776 0.731 RESID 42 (E): N 116.511 116.511 117.565 -1.054 RESID 42 (E): HA 3.902 3.902 4.176 -0.274 RESID 42 (E): C 178.350 178.350 178.474 -0.124 RESID 42 (E): CA 58.222 58.222 58.036 0.186 RESID 42 (E): CB 29.245 29.245 30.022 -0.777 RESID 42 (E): H 7.394 7.394 7.500 -0.106 RESID 43 (K): N 116.802 116.802 117.869 -1.067 RESID 43 (K): HA 3.920 3.920 3.931 -0.011 RESID 43 (K): C 175.427 175.427 177.231 -1.804 RESID 43 (K): CA 56.066 56.066 56.916 -0.850 RESID 43 (K): CB 32.406 32.406 32.850 -0.444 RESID 43 (K): H 7.825 7.825 8.139 -0.314 RESID 44 (F): N 117.654 117.654 116.971 0.683 RESID 44 (F): HA 4.814 4.814 4.998 -0.184 RESID 44 (F): C 173.725 173.725 173.790 -0.065 RESID 44 (F): CA 56.062 56.062 55.480 0.583 RESID 44 (F): CB 37.238 37.238 38.572 -1.334 RESID 44 (F): H 8.130 8.130 8.087 0.043 RESID 45 (P): HA 4.459 4.459 4.446 0.013 RESID 45 (P): C 178.342 178.342 177.868 0.474 RESID 45 (P): CA 64.184 64.184 64.318 -0.134 RESID 45 (P): CB 31.655 31.655 31.622 0.033 RESID 46 (R): N 116.625 116.625 117.764 -1.139 RESID 46 (R): HA 4.288 4.288 4.337 -0.049 RESID 46 (R): C 176.710 176.710 176.591 0.119 RESID 46 (R): CA 54.969 54.969 55.769 -0.800 RESID 46 (R): CB 29.210 29.210 30.047 -0.837 RESID 46 (R): H 8.710 8.710 8.496 0.214 RESID 47 (A): N 124.605 124.605 121.865 2.740 RESID 47 (A): HA 4.254 4.254 4.443 -0.189 RESID 47 (A): C 178.076 178.076 177.926 0.150 RESID 47 (A): CA 53.507 53.507 52.655 0.852 RESID 47 (A): CB 18.129 18.129 19.685 -1.556 RESID 47 (A): H 7.738 7.738 7.487 0.251 RESID 48 (T): N 114.737 114.737 111.976 2.761 RESID 48 (T): HA 4.146 4.146 4.383 -0.237 RESID 48 (T): C 175.612 175.612 174.792 0.820 RESID 48 (T): CA 62.417 62.417 62.112 0.305 RESID 48 (T): CB 68.210 68.210 70.230 -2.020 RESID 48 (T): H 8.515 8.515 8.662 -0.147 RESID 49 (A): N 122.515 122.515 124.719 -2.204 RESID 49 (A): HA 4.455 4.455 4.784 -0.329 RESID 49 (A): C 175.168 175.168 175.065 0.103 RESID 49 (A): CA 52.868 52.868 51.138 1.730 RESID 49 (A): CB 21.159 21.159 21.544 -0.385 RESID 49 (A): H 7.431 7.431 7.613 -0.182 RESID 50 (I): N 121.551 121.551 117.541 4.010 RESID 50 (I): HA 4.532 4.532 5.026 -0.494 RESID 50 (I): C 174.140 174.140 174.267 -0.127 RESID 50 (I): CA 61.184 61.184 60.600 0.584 RESID 50 (I): CB 41.809 41.809 39.794 2.015 RESID 50 (I): H 8.130 8.130 8.370 -0.240 RESID 51 (K): N 129.068 129.068 124.512 4.556 RESID 51 (K): HA 4.545 4.545 4.754 -0.209 RESID 51 (K): C 173.919 173.919 173.454 0.465 RESID 51 (K): CA 55.426 55.426 54.490 0.936 RESID 51 (K): CB 35.349 35.349 35.896 -0.547 RESID 51 (K): H 9.165 9.165 8.874 0.291 RESID 52 (V): N 128.257 128.257 121.337 6.920 RESID 52 (V): HA 4.736 4.736 5.258 -0.522 RESID 52 (V): C 174.502 174.502 175.613 -1.111 RESID 52 (V): CA 60.864 60.864 60.744 0.120 RESID 52 (V): CB 33.819 33.819 35.726 -1.907 RESID 52 (V): H 8.504 8.504 8.449 0.055 RESID 53 (T): N 121.708 121.708 120.897 0.811 RESID 53 (T): HA 4.788 4.788 4.695 0.093 RESID 53 (T): C 173.526 173.526 172.971 0.555 RESID 53 (T): CA 60.532 60.532 61.196 -0.664 RESID 53 (T): CB 71.567 71.567 71.412 0.155 RESID 53 (T): H 8.855 8.855 8.820 0.035 RESID 54 (D): N 130.748 130.748 127.334 3.414 RESID 54 (D): HA 4.404 4.404 4.432 -0.028 RESID 54 (D): C 176.566 176.566 176.182 0.384 RESID 54 (D): CA 54.463 54.463 54.889 -0.426 RESID 54 (D): CB 39.418 39.418 41.665 -2.247 RESID 54 (D): H 11.385 11.385 8.909 2.476 RESID 55 (I): N 123.664 123.664 119.746 3.918 RESID 55 (I): HA 4.652 4.652 4.445 0.207 RESID 55 (I): C 175.057 175.057 174.517 0.540 RESID 55 (I): CA 61.001 61.001 59.620 1.381 RESID 55 (I): CB 36.276 36.276 38.043 -1.767 RESID 55 (I): H 7.937 7.937 8.011 -0.074 RESID 56 (S): N 117.981 117.981 115.043 2.938 RESID 56 (S): HA 4.662 4.662 4.583 0.079 RESID 56 (S): C 175.119 175.119 175.351 -0.232 RESID 56 (S): CA 56.523 56.523 57.255 -0.732 RESID 56 (S): CB 64.537 64.537 64.221 0.316 RESID 56 (S): H 9.400 9.400 8.414 0.986 RESID 57 (G): N 111.641 111.641 111.195 0.446 RESID 57 (G): C 175.080 175.080 175.040 0.040 RESID 57 (G): CA 46.060 46.060 46.721 -0.661 RESID 57 (G): H 8.516 8.516 8.323 0.193 RESID 58 (G): N 106.115 106.115 105.793 0.322 RESID 58 (G): C 174.502 174.502 173.543 0.959 RESID 58 (G): CA 45.570 45.570 44.745 0.825 RESID 58 (G): H 7.661 7.661 8.111 -0.450 RESID 59 (C): N 114.761 114.761 118.833 -4.072 RESID 59 (C): HA 4.473 4.473 4.683 -0.210 RESID 59 (C): C 175.368 175.368 175.329 0.039 RESID 59 (C): CA 58.541 58.541 58.782 -0.242 RESID 59 (C): CB 27.770 27.770 29.769 -1.999 RESID 59 (C): H 7.020 7.020 8.136 -1.116 RESID 60 (G): N 113.138 113.138 110.587 2.551 RESID 60 (G): C 172.663 172.663 173.457 -0.794 RESID 60 (G): CA 45.436 45.436 45.924 -0.488 RESID 60 (G): H 9.370 9.370 8.367 1.003 RESID 61 (A): N 120.750 120.750 121.079 -0.329 RESID 61 (A): HA 4.216 4.216 4.652 -0.436 RESID 61 (A): C 177.156 177.156 175.739 1.417 RESID 61 (A): CA 52.548 52.548 51.395 1.153 RESID 61 (A): CB 19.803 19.803 20.292 -0.489 RESID 61 (A): H 7.730 7.730 8.257 -0.527 RESID 62 (M): N 114.614 114.614 118.862 -4.248 RESID 62 (M): HA 4.854 4.854 4.737 0.117 RESID 62 (M): C 173.703 173.703 173.236 0.467 RESID 62 (M): CA 54.507 54.507 55.823 -1.316 RESID 62 (M): CB 36.533 36.533 35.980 0.553 RESID 62 (M): H 7.077 7.077 7.661 -0.584 RESID 63 (Y): N 118.752 118.752 122.036 -3.284 RESID 63 (Y): HA 5.265 5.265 5.306 -0.041 RESID 63 (Y): C 173.969 173.969 174.092 -0.123 RESID 63 (Y): CA 56.523 56.523 56.680 -0.157 RESID 63 (Y): CB 42.229 42.229 43.095 -0.866 RESID 63 (Y): H 7.568 7.568 8.423 -0.855 RESID 64 (E): N 122.144 122.144 122.839 -0.695 RESID 64 (E): HA 5.245 5.245 5.139 0.106 RESID 64 (E): C 175.035 175.035 175.275 -0.240 RESID 64 (E): CA 54.650 54.650 55.609 -0.959 RESID 64 (E): CB 32.466 32.466 31.345 1.121 RESID 64 (E): H 9.509 9.509 9.072 0.437 RESID 65 (I): N 128.373 128.373 128.266 0.107 RESID 65 (I): HA 4.607 4.607 4.920 -0.313 RESID 65 (I): C 173.304 173.304 174.392 -1.088 RESID 65 (I): CA 59.082 59.082 60.217 -1.135 RESID 65 (I): CB 40.172 40.172 40.839 -0.667 RESID 65 (I): H 9.125 9.125 9.489 -0.364 RESID 66 (K): N 126.873 126.873 127.929 -1.056 RESID 66 (K): HA 5.516 5.516 5.291 0.225 RESID 66 (K): C 175.346 175.346 175.223 0.123 RESID 66 (K): CA 54.330 54.330 55.489 -1.159 RESID 66 (K): CB 33.857 33.857 34.889 -1.032 RESID 66 (K): H 8.990 8.990 9.106 -0.116 RESID 67 (I): N 121.723 121.723 123.296 -1.573 RESID 67 (I): HA 4.904 4.904 5.151 -0.247 RESID 67 (I): C 172.593 172.593 174.491 -1.898 RESID 67 (I): CA 59.301 59.301 59.323 -0.022 RESID 67 (I): CB 41.682 41.682 42.348 -0.666 RESID 67 (I): H 8.292 8.292 9.178 -0.886 RESID 68 (E): N 129.053 129.053 124.671 4.382 RESID 68 (E): HA 5.271 5.271 5.107 0.164 RESID 68 (E): C 175.745 175.745 174.392 1.353 RESID 68 (E): CA 53.325 53.325 55.945 -2.620 RESID 68 (E): CB 32.772 32.772 33.364 -0.592 RESID 68 (E): H 8.577 8.577 8.810 -0.233 RESID 69 (S): N 115.327 115.327 120.924 -5.597 RESID 69 (S): HA 4.672 4.672 4.906 -0.234 RESID 69 (S): C 175.271 175.271 174.638 0.633 RESID 69 (S): CA 57.391 57.391 56.714 0.677 RESID 69 (S): CB 62.943 62.943 64.832 -1.889 RESID 69 (S): H 8.743 8.743 9.117 -0.374 RESID 70 (E): N 129.533 129.533 127.334 2.199 RESID 70 (E): HA 4.055 4.055 4.169 -0.114 RESID 70 (E): C 177.987 177.987 178.065 -0.078 RESID 70 (E): CA 58.657 58.657 59.807 -1.151 RESID 70 (E): CB 29.161 29.161 29.791 -0.630 RESID 70 (E): H 9.744 9.744 9.235 0.509 RESID 71 (E): N 119.504 119.504 118.404 1.100 RESID 71 (E): HA 3.932 3.932 4.135 -0.203 RESID 71 (E): C 176.098 176.098 177.970 -1.872 RESID 71 (E): CA 57.939 57.939 58.092 -0.152 RESID 71 (E): CB 28.561 28.561 29.101 -0.540 RESID 71 (E): H 8.999 8.999 7.599 1.400 RESID 72 (F): N 115.889 115.889 118.973 -3.084 RESID 72 (F): HA 4.529 4.529 4.711 -0.182 RESID 72 (F): C 175.140 175.140 176.766 -1.626 RESID 72 (F): CA 55.493 55.493 56.830 -1.337 RESID 72 (F): CB 37.633 37.633 38.619 -0.986 RESID 72 (F): H 6.983 6.983 7.974 -0.991 RESID 73 (K): N 120.336 120.336 120.973 -0.637 RESID 73 (K): HA 3.900 3.900 4.159 -0.259 RESID 73 (K): C 176.137 176.137 177.695 -1.558 RESID 73 (K): CA 58.442 58.442 58.855 -0.413 RESID 73 (K): CB 32.609 32.609 31.784 0.825 RESID 73 (K): H 7.501 7.501 7.401 0.100 RESID 74 (E): N 115.890 115.890 118.106 -2.216 RESID 74 (E): HA 3.904 3.904 4.365 -0.461 RESID 74 (E): C 175.048 175.048 175.980 -0.932 RESID 74 (E): CA 57.117 57.117 56.291 0.826 RESID 74 (E): CB 27.154 27.154 29.521 -2.367 RESID 74 (E): H 8.745 8.745 8.628 0.117 RESID 75 (K): N 117.415 117.415 119.839 -2.424 RESID 75 (K): HA 4.612 4.612 4.514 0.098 RESID 75 (K): C 176.881 176.881 175.986 0.895 RESID 75 (K): CA 53.781 53.781 54.528 -0.747 RESID 75 (K): CB 34.664 34.664 33.800 0.864 RESID 75 (K): H 7.440 7.440 7.376 0.064 RESID 76 (R): N 122.653 122.653 123.272 -0.619 RESID 76 (R): HA 4.347 4.347 4.260 0.087 RESID 76 (R): C 178.209 178.209 177.176 1.033 RESID 76 (R): CA 55.381 55.381 55.318 0.063 RESID 76 (R): CB 30.540 30.540 30.238 0.302 RESID 76 (R): H 8.792 8.792 8.628 0.164 RESID 77 (T): HA 3.819 3.819 3.627 0.192 RESID 77 (T): C 175.434 175.434 176.671 -1.237 RESID 77 (T): CA 67.427 67.427 67.074 0.353 RESID 77 (T): CB 67.981 67.981 68.377 -0.396 RESID 78 (V): N 116.135 116.135 120.135 -4.000 RESID 78 (V): HA 3.607 3.607 3.801 -0.194 RESID 78 (V): C 177.854 177.854 177.408 0.446 RESID 78 (V): CA 65.341 65.341 65.743 -0.402 RESID 78 (V): CB 30.773 30.773 31.497 -0.724 RESID 78 (V): H 8.291 8.291 8.171 0.120 RESID 79 (Q): N 119.013 119.013 117.735 1.278 RESID 79 (Q): HA 4.107 4.107 4.081 0.026 RESID 79 (Q): C 178.535 178.535 178.861 -0.326 RESID 79 (Q): CA 58.076 58.076 58.981 -0.905 RESID 79 (Q): CB 29.176 29.176 28.547 0.629 RESID 79 (Q): H 6.710 6.710 7.530 -0.820 RESID 80 (Q): N 119.825 119.825 119.882 -0.057 RESID 80 (Q): HA 3.954 3.954 4.035 -0.081 RESID 80 (Q): C 177.940 177.940 178.480 -0.540 RESID 80 (Q): CA 58.465 58.465 58.891 -0.426 RESID 80 (Q): CB 26.975 26.975 28.348 -1.373 RESID 80 (Q): H 7.939 7.939 8.406 -0.467 RESID 81 (H): N 116.655 116.655 119.040 -2.385 RESID 81 (H): HA 3.951 3.951 4.042 -0.091 RESID 81 (H): C 177.811 177.811 177.750 0.061 RESID 81 (H): CA 58.762 58.762 58.489 0.273 RESID 81 (H): CB 30.169 30.169 29.848 0.321 RESID 81 (H): H 8.306 8.306 8.249 0.057 RESID 82 (Q): N 119.582 119.582 118.736 0.846 RESID 82 (Q): HA 4.091 4.091 4.084 0.007 RESID 82 (Q): C 178.018 178.018 178.264 -0.246 RESID 82 (Q): CA 58.932 58.932 58.687 0.245 RESID 82 (Q): CB 27.469 27.469 27.977 -0.508 RESID 82 (Q): H 7.934 7.934 8.281 -0.347 RESID 83 (M): N 117.992 117.992 117.349 0.643 RESID 83 (M): HA 4.064 4.064 4.355 -0.291 RESID 83 (M): C 179.230 179.230 178.642 0.588 RESID 83 (M): CA 59.465 59.465 59.472 -0.007 RESID 83 (M): CB 34.026 34.026 32.636 1.390 RESID 83 (M): H 7.928 7.928 7.933 -0.005 RESID 84 (V): N 120.650 120.650 118.644 2.006 RESID 84 (V): HA 3.580 3.580 4.094 -0.514 RESID 84 (V): C 176.333 176.333 177.705 -1.372 RESID 84 (V): CA 66.895 66.895 65.405 1.490 RESID 84 (V): CB 31.189 31.189 30.846 0.343 RESID 84 (V): H 7.444 7.444 7.749 -0.305 RESID 85 (N): N 117.636 117.636 118.569 -0.933 RESID 85 (N): HA 4.060 4.060 4.448 -0.388 RESID 85 (N): C 178.004 178.004 177.262 0.742 RESID 85 (N): CA 56.797 56.797 56.770 0.027 RESID 85 (N): CB 38.563 38.563 38.955 -0.392 RESID 85 (N): H 8.354 8.354 8.025 0.329 RESID 86 (Q): N 116.916 116.916 118.164 -1.248 RESID 86 (Q): HA 3.842 3.842 4.239 -0.397 RESID 86 (Q): C 178.163 178.163 177.379 0.784 RESID 86 (Q): CA 58.442 58.442 56.723 1.719 RESID 86 (Q): CB 27.820 27.820 28.049 -0.229 RESID 86 (Q): H 8.524 8.524 8.228 0.296 RESID 87 (A): N 120.266 120.266 121.307 -1.041 RESID 87 (A): HA 3.984 3.984 4.231 -0.247 RESID 87 (A): C 178.159 178.159 178.349 -0.190 RESID 87 (A): CA 54.238 54.238 54.562 -0.324 RESID 87 (A): CB 18.578 18.578 19.367 -0.789 RESID 87 (A): H 7.484 7.484 7.795 -0.311 RESID 88 (L): N 113.307 113.307 111.576 1.731 RESID 88 (L): HA 4.354 4.354 4.785 -0.431 RESID 88 (L): C 177.310 177.310 177.254 0.056 RESID 88 (L): CA 54.113 54.113 54.218 -0.105 RESID 88 (L): CB 42.346 42.346 41.984 0.361 RESID 88 (L): H 7.196 7.196 7.559 -0.363 RESID 89 (K): N 120.127 120.127 122.919 -2.792 RESID 89 (K): HA 3.966 3.966 4.152 -0.186 RESID 89 (K): C 177.161 177.161 177.586 -0.425 RESID 89 (K): CA 59.402 59.402 60.007 -0.605 RESID 89 (K): CB 32.105 32.105 32.218 -0.113 RESID 89 (K): H 7.338 7.338 7.993 -0.655 RESID 90 (E): N 115.917 115.917 116.584 -0.667 RESID 90 (E): HA 4.092 4.092 4.244 -0.152 RESID 90 (E): C 176.879 176.879 177.294 -0.415 RESID 90 (E): CA 57.387 57.387 58.204 -0.817 RESID 90 (E): CB 28.809 28.809 29.380 -0.571 RESID 90 (E): H 8.240 8.240 8.464 -0.224 RESID 91 (E): N 118.001 118.001 119.463 -1.462 RESID 91 (E): HA 4.203 4.203 4.365 -0.162 RESID 91 (E): C 176.544 176.544 176.431 0.113 RESID 91 (E): CA 56.723 56.723 57.292 -0.569 RESID 91 (E): CB 30.720 30.720 31.433 -0.713 RESID 91 (E): H 7.640 7.640 7.711 -0.071 RESID 92 (I): N 118.184 118.184 118.240 -0.056 RESID 92 (I): HA 4.092 4.092 4.412 -0.320 RESID 92 (I): C 175.564 175.564 174.780 0.784 RESID 92 (I): CA 59.988 59.988 60.560 -0.572 RESID 92 (I): CB 37.540 37.540 40.143 -2.603 RESID 92 (I): H 7.903 7.903 8.352 -0.449 RESID 93 (K): N 122.921 122.921 124.475 -1.554 RESID 93 (K): HA 4.089 4.089 4.438 -0.349 RESID 93 (K): C 177.055 177.055 176.746 0.309 RESID 93 (K): CA 57.726 57.726 56.893 0.833 RESID 93 (K): CB 32.115 32.115 32.821 -0.706 RESID 93 (K): H 8.047 8.047 8.300 -0.253 RESID 94 (E): N 117.376 117.376 121.093 -3.717 RESID 94 (E): HA 4.295 4.295 4.314 -0.019 RESID 94 (E): C 175.931 175.931 176.800 -0.869 RESID 94 (E): CA 55.335 55.335 56.270 -0.935 RESID 94 (E): CB 29.133 29.133 27.296 1.837 RESID 94 (E): H 7.884 7.884 8.352 -0.468 RESID 95 (M): N 120.642 120.642 118.863 1.779 RESID 95 (M): HA 4.275 4.275 4.301 -0.025 RESID 95 (M): C 176.100 176.100 176.426 -0.326 RESID 95 (M): CA 56.024 56.024 55.525 0.499 RESID 95 (M): CB 32.118 32.118 31.933 0.185 RESID 95 (M): H 8.080 8.080 7.871 0.209 RESID 96 (H): N 119.198 119.198 117.741 1.457 RESID 96 (H): HA 4.641 4.641 4.309 0.332 RESID 96 (H): C 175.568 175.568 176.224 -0.656 RESID 96 (H): CA 56.415 56.415 58.019 -1.604 RESID 96 (H): CB 30.204 30.204 29.752 0.452 RESID 96 (H): H 8.441 8.441 8.307 0.134 RESID 97 (G): N 107.376 107.376 105.084 2.292 RESID 97 (G): C 171.839 171.839 174.295 -2.456 RESID 97 (G): CA 45.353 45.353 44.877 0.476 RESID 97 (G): H 7.835 7.835 7.926 -0.091 RESID 98 (L): N 117.924 117.924 121.851 -3.927 RESID 98 (L): HA 5.040 5.040 4.790 0.250 RESID 98 (L): C 176.180 176.180 176.124 0.056 RESID 98 (L): CA 53.515 53.515 54.195 -0.680 RESID 98 (L): CB 44.480 44.480 42.194 2.286 RESID 98 (L): H 7.678 7.678 7.248 0.430 RESID 99 (R): N 125.090 125.090 126.738 -1.648 RESID 99 (R): HA 4.374 4.374 4.448 -0.074 RESID 99 (R): C 173.637 173.637 174.361 -0.724 RESID 99 (R): CA 54.832 54.832 54.967 -0.135 RESID 99 (R): CB 31.324 31.324 30.974 0.350 RESID 99 (R): H 8.672 8.672 9.056 -0.384 RESID 100 (I): N 125.119 125.119 124.254 0.865 RESID 100 (I): HA 4.205 4.205 5.276 -1.071 RESID 100 (I): C 173.489 173.489 175.309 -1.820 RESID 100 (I): CA 60.909 60.909 59.541 1.368 RESID 100 (I): CB 39.953 39.953 40.168 -0.215 RESID 100 (I): H 8.063 8.063 8.027 0.036 RESID 101 (F): N 125.171 125.171 125.542 -0.371 RESID 101 (F): HA 4.717 4.717 4.896 -0.179 RESID 101 (F): C 174.791 174.791 174.358 0.433 RESID 101 (F): CA 56.432 56.432 57.093 -0.661 RESID 101 (F): CB 40.118 40.118 42.220 -2.102 RESID 101 (F): H 8.984 8.984 9.429 -0.445 RESID 102 (T): N 115.901 115.901 114.349 1.552 RESID 102 (T): HA 5.122 5.122 5.301 -0.179 RESID 102 (T): C 174.236 174.236 173.453 0.783 RESID 102 (T): CA 58.625 58.625 59.975 -1.350 RESID 102 (T): CB 69.201 69.201 71.152 -1.951 RESID 102 (T): H 8.503 8.503 8.276 0.227 RESID 103 (S): N 112.894 112.894 116.182 -3.288 RESID 103 (S): HA 4.650 4.650 4.661 -0.011 RESID 103 (S): C 172.161 172.161 171.973 0.188 RESID 103 (S): CA 56.980 56.980 56.960 0.020 RESID 103 (S): CB 65.058 65.058 65.291 -0.233 RESID 103 (S): H 8.271 8.271 8.242 0.029 RESID 104 (V): N 117.941 117.941 120.335 -2.394 RESID 104 (V): HA 4.655 4.655 4.595 0.060 RESID 104 (V): C 174.270 174.270 173.584 0.686 RESID 104 (V): CA 58.442 58.442 58.744 -0.302 RESID 104 (V): CB 32.695 32.695 35.740 -3.046 RESID 104 (V): H 8.219 8.219 8.358 -0.139 RESID 105 (P): HA 4.251 4.251 4.671 -0.420 RESID 105 (P): C 176.123 176.123 175.561 0.562 RESID 105 (P): CA 62.783 62.783 62.745 0.038 RESID 105 (P): CB 31.632 31.632 31.947 -0.315 RESID 106 (K): N 123.090 123.090 123.025 0.065 RESID 106 (K): HA 4.135 4.135 4.513 -0.378 RESID 106 (K): C 175.457 175.457 175.194 0.263 RESID 106 (K): CA 56.133 56.133 56.263 -0.130 RESID 106 (K): CB 32.573 32.573 33.160 -0.587 RESID 106 (K): H 8.446 8.446 8.610 -0.164 N HA C CA CB H RESID 29 (Q): 3.920 0.096 2.078 0.412 -0.240 0.044 RESID 30 (T): 0.647 -0.320 -0.225 -0.009 -0.457 0.966 RESID 31 (E): -1.244 -0.149 0.914 -0.217 -0.546 -0.067 RESID 32 (G): -0.402 ----- -0.516 0.177 ----- -0.337 RESID 33 (E): -2.331 -0.364 2.020 -0.170 0.170 0.410 RESID 34 (L): 3.044 -0.253 -0.631 0.176 -0.200 0.876 RESID 35 (R): 1.482 -0.041 -0.321 -0.323 -0.178 0.079 RESID 36 (V): -0.331 -0.492 -0.488 0.274 0.014 -0.220 RESID 37 (T): -1.803 0.411 -2.265 1.279 -0.583 -0.359 RESID 38 (Q): -0.292 -0.327 -0.263 0.602 -0.565 -0.054 RESID 39 (I): -0.544 -0.104 0.438 -0.175 0.178 -0.030 RESID 40 (L): -3.286 -0.062 -1.040 -0.709 0.315 -0.400 RESID 41 (K): 2.225 -0.284 0.860 -0.367 -0.126 0.731 RESID 42 (E): -1.054 -0.274 -0.124 0.186 -0.777 -0.106 RESID 43 (K): -1.067 -0.011 -1.804 -0.850 -0.444 -0.314 RESID 44 (F): 0.683 -0.184 -0.065 0.583 -1.334 0.043 RESID 45 (P): ----- 0.013 0.474 -0.134 0.033 ----- RESID 46 (R): -1.139 -0.049 0.119 -0.800 -0.837 0.214 RESID 47 (A): 2.740 -0.189 0.150 0.852 -1.556 0.251 RESID 48 (T): 2.761 -0.237 0.820 0.305 -2.020 -0.147 RESID 49 (A): -2.204 -0.329 0.103 1.730 -0.385 -0.182 RESID 50 (I): 4.010 -0.494 -0.127 0.584 2.015 -0.240 RESID 51 (K): 4.556 -0.209 0.465 0.936 -0.547 0.291 RESID 52 (V): 6.920 -0.522 -1.111 0.120 -1.907 0.055 RESID 53 (T): 0.811 0.093 0.555 -0.664 0.155 0.035 RESID 54 (D): 3.414 -0.028 0.384 -0.426 -2.247 2.476 RESID 55 (I): 3.918 0.207 0.540 1.381 -1.767 -0.074 RESID 56 (S): 2.938 0.079 -0.232 -0.732 0.316 0.986 RESID 57 (G): 0.446 ----- 0.040 -0.661 ----- 0.193 RESID 58 (G): 0.322 ----- 0.959 0.825 ----- -0.450 RESID 59 (C): -4.072 -0.210 0.039 -0.242 -1.999 -1.116 RESID 60 (G): 2.551 ----- -0.794 -0.488 ----- 1.003 RESID 61 (A): -0.329 -0.436 1.417 1.153 -0.489 -0.527 RESID 62 (M): -4.248 0.117 0.467 -1.316 0.553 -0.584 RESID 63 (Y): -3.284 -0.041 -0.123 -0.157 -0.866 -0.855 RESID 64 (E): -0.695 0.106 -0.240 -0.959 1.121 0.437 RESID 65 (I): 0.107 -0.313 -1.088 -1.135 -0.667 -0.364 RESID 66 (K): -1.056 0.225 0.123 -1.159 -1.032 -0.116 RESID 67 (I): -1.573 -0.247 -1.898 -0.022 -0.666 -0.886 RESID 68 (E): 4.382 0.164 1.353 -2.620 -0.592 -0.233 RESID 69 (S): -5.597 -0.234 0.633 0.677 -1.889 -0.374 RESID 70 (E): 2.199 -0.114 -0.078 -1.151 -0.630 0.509 RESID 71 (E): 1.100 -0.203 -1.872 -0.152 -0.540 1.400 RESID 72 (F): -3.084 -0.182 -1.626 -1.337 -0.986 -0.991 RESID 73 (K): -0.637 -0.259 -1.558 -0.413 0.825 0.100 RESID 74 (E): -2.216 -0.461 -0.932 0.826 -2.367 0.117 RESID 75 (K): -2.424 0.098 0.895 -0.747 0.864 0.064 RESID 76 (R): -0.619 0.087 1.033 0.063 0.302 0.164 RESID 77 (T): ----- 0.192 -1.237 0.353 -0.396 ----- RESID 78 (V): -4.000 -0.194 0.446 -0.402 -0.724 0.120 RESID 79 (Q): 1.278 0.026 -0.326 -0.905 0.629 -0.820 RESID 80 (Q): -0.057 -0.081 -0.540 -0.426 -1.373 -0.467 RESID 81 (H): -2.385 -0.091 0.061 0.273 0.321 0.057 RESID 82 (Q): 0.846 0.007 -0.246 0.245 -0.508 -0.347 RESID 83 (M): 0.643 -0.291 0.588 -0.007 1.390 -0.005 RESID 84 (V): 2.006 -0.514 -1.372 1.490 0.343 -0.305 RESID 85 (N): -0.933 -0.388 0.742 0.027 -0.392 0.329 RESID 86 (Q): -1.248 -0.397 0.784 1.719 -0.229 0.296 RESID 87 (A): -1.041 -0.247 -0.190 -0.324 -0.789 -0.311 RESID 88 (L): 1.731 -0.431 0.056 -0.105 0.361 -0.363 RESID 89 (K): -2.792 -0.186 -0.425 -0.605 -0.113 -0.655 RESID 90 (E): -0.667 -0.152 -0.415 -0.817 -0.571 -0.224 RESID 91 (E): -1.462 -0.162 0.113 -0.569 -0.713 -0.071 RESID 92 (I): -0.056 -0.320 0.784 -0.572 -2.603 -0.449 RESID 93 (K): -1.554 -0.349 0.309 0.833 -0.706 -0.253 RESID 94 (E): -3.717 -0.019 -0.869 -0.935 1.837 -0.468 RESID 95 (M): 1.779 -0.025 -0.326 0.499 0.185 0.209 RESID 96 (H): 1.457 0.332 -0.656 -1.604 0.452 0.134 RESID 97 (G): 2.292 ----- -2.456 0.476 ----- -0.091 RESID 98 (L): -3.927 0.250 0.056 -0.680 2.286 0.430 RESID 99 (R): -1.648 -0.074 -0.724 -0.135 0.350 -0.384 RESID 100 (I): 0.865 -1.071 -1.820 1.368 -0.215 0.036 RESID 101 (F): -0.371 -0.179 0.433 -0.661 -2.102 -0.445 RESID 102 (T): 1.552 -0.179 0.783 -1.350 -1.951 0.227 RESID 103 (S): -3.288 -0.011 0.188 0.020 -0.233 0.029 RESID 104 (V): -2.394 0.060 0.686 -0.302 -3.046 -0.139 RESID 105 (P): ----- -0.420 0.562 0.038 -0.315 ----- RESID 106 (K): 0.065 -0.378 0.263 -0.130 -0.587 -0.164 DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 75 Average Difference: 0.098 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 84 Average Difference: 0.139 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 79 Average Difference: 0.076 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 0.805 ppm Count: 79 Average Difference: 0.112 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 74 Average Difference: 0.433 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 75 Average Difference: 0.022 +/- 0.545 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 3.985 0.289 RESID 28 (T): C 174.236 174.236 173.828 0.408 RESID 28 (T): CA 61.643 61.643 62.732 -1.089 RESID 28 (T): CB 69.482 69.482 68.913 0.569 RESID 29 (Q): N 123.443 123.443 118.360 5.083 RESID 29 (Q): HA 4.673 4.673 4.289 0.384 RESID 29 (Q): C 176.344 176.344 176.183 0.161 RESID 29 (Q): CA 55.783 55.783 57.152 -1.369 RESID 29 (Q): CB 31.427 31.427 29.098 2.329 RESID 29 (Q): H 8.394 8.394 7.905 0.489 RESID 30 (T): N 114.633 114.633 115.698 -1.065 RESID 30 (T): HA 4.389 4.389 4.544 -0.155 RESID 30 (T): C 174.880 174.880 175.547 -0.667 RESID 30 (T): CA 60.544 60.544 60.299 0.245 RESID 30 (T): CB 70.437 70.437 70.483 -0.046 RESID 30 (T): H 9.253 9.253 8.161 1.092 RESID 31 (E): N 120.392 120.392 121.521 -1.129 RESID 31 (E): HA 3.919 3.919 4.135 -0.216 RESID 31 (E): C 179.428 179.428 178.739 0.689 RESID 31 (E): CA 59.539 59.539 59.555 -0.016 RESID 31 (E): CB 28.871 28.871 29.237 -0.366 RESID 31 (E): H 8.901 8.901 9.090 -0.189 RESID 32 (G): N 107.333 107.333 108.707 -1.374 RESID 32 (G): C 175.276 175.276 175.961 -0.685 RESID 32 (G): CA 46.973 46.973 46.747 0.226 RESID 32 (G): H 8.551 8.551 8.749 -0.198 RESID 33 (E): N 120.504 120.504 123.016 -2.512 RESID 33 (E): HA 3.578 3.578 3.901 -0.323 RESID 33 (E): C 180.760 180.760 178.809 1.951 RESID 33 (E): CA 59.356 59.356 59.672 -0.316 RESID 33 (E): CB 29.835 29.835 29.759 0.076 RESID 33 (E): H 8.094 8.094 8.056 0.038 RESID 34 (L): N 121.855 121.855 119.159 2.696 RESID 34 (L): HA 3.812 3.812 4.024 -0.212 RESID 34 (L): C 178.510 178.510 178.892 -0.382 RESID 34 (L): CA 58.122 58.122 57.717 0.405 RESID 34 (L): CB 41.337 41.337 41.446 -0.109 RESID 34 (L): H 8.281 8.281 7.450 0.831 RESID 35 (R): N 121.316 121.316 119.771 1.545 RESID 35 (R): HA 3.934 3.934 3.918 0.016 RESID 35 (R): C 178.409 178.409 178.588 -0.179 RESID 35 (R): CA 59.175 59.175 59.303 -0.128 RESID 35 (R): CB 29.798 29.798 29.927 -0.129 RESID 35 (R): H 8.203 8.203 7.787 0.416 RESID 36 (V): N 118.084 118.084 118.283 -0.199 RESID 36 (V): HA 3.182 3.182 3.593 -0.411 RESID 36 (V): C 177.214 177.214 177.808 -0.594 RESID 36 (V): CA 66.712 66.712 66.370 0.342 RESID 36 (V): CB 31.040 31.040 31.502 -0.462 RESID 36 (V): H 8.127 8.127 8.410 -0.283 RESID 37 (T): N 115.067 115.067 116.693 -1.626 RESID 37 (T): HA 4.281 4.281 3.902 0.379 RESID 37 (T): C 174.631 174.631 176.766 -2.135 RESID 37 (T): CA 68.220 68.220 67.034 1.186 RESID 37 (T): CB 68.024 68.024 68.364 -0.340 RESID 37 (T): H 7.766 7.766 8.137 -0.371 RESID 38 (Q): N 119.900 119.900 120.069 -0.169 RESID 38 (Q): HA 3.780 3.780 4.108 -0.328 RESID 38 (Q): C 178.410 178.410 178.749 -0.339 RESID 38 (Q): CA 58.951 58.951 58.374 0.577 RESID 38 (Q): CB 27.478 27.478 28.009 -0.531 RESID 38 (Q): H 7.975 7.975 8.333 -0.358 RESID 39 (I): N 119.603 119.603 120.071 -0.468 RESID 39 (I): HA 3.649 3.649 3.748 -0.099 RESID 39 (I): C 178.334 178.334 177.906 0.428 RESID 39 (I): CA 64.519 64.519 64.710 -0.191 RESID 39 (I): CB 37.924 37.924 37.754 0.170 RESID 39 (I): H 7.757 7.757 7.558 0.199 RESID 40 (L): N 117.998 117.998 121.455 -3.457 RESID 40 (L): HA 3.983 3.983 4.082 -0.099 RESID 40 (L): C 178.009 178.009 179.057 -1.048 RESID 40 (L): CA 57.879 57.879 58.547 -0.668 RESID 40 (L): CB 41.708 41.708 41.486 0.223 RESID 40 (L): H 7.950 7.950 8.242 -0.292 RESID 41 (K): N 119.079 119.079 117.748 1.331 RESID 41 (K): HA 3.778 3.778 4.065 -0.287 RESID 41 (K): C 178.645 178.645 177.954 0.691 RESID 41 (K): CA 58.853 58.853 59.395 -0.541 RESID 41 (K): CB 31.973 31.973 32.240 -0.267 RESID 41 (K): H 8.506 8.506 8.038 0.468 RESID 42 (E): N 116.511 116.511 117.296 -0.785 RESID 42 (E): HA 3.902 3.902 4.207 -0.305 RESID 42 (E): C 178.350 178.350 177.943 0.407 RESID 42 (E): CA 58.222 58.222 57.926 0.296 RESID 42 (E): CB 29.245 29.245 29.938 -0.693 RESID 42 (E): H 7.394 7.394 7.462 -0.068 RESID 43 (K): N 116.802 116.802 118.155 -1.353 RESID 43 (K): HA 3.920 3.920 3.954 -0.034 RESID 43 (K): C 175.427 175.427 176.971 -1.544 RESID 43 (K): CA 56.066 56.066 56.759 -0.693 RESID 43 (K): CB 32.406 32.406 32.955 -0.549 RESID 43 (K): H 7.825 7.825 8.014 -0.189 RESID 44 (F): N 117.654 117.654 116.238 1.416 RESID 44 (F): HA 4.814 4.814 4.997 -0.183 RESID 44 (F): C 173.725 173.725 173.793 -0.068 RESID 44 (F): CA 56.062 56.062 55.330 0.732 RESID 44 (F): CB 37.238 37.238 38.320 -1.082 RESID 44 (F): H 8.130 8.130 7.974 0.156 RESID 45 (P): HA 4.459 4.459 4.372 0.087 RESID 45 (P): C 178.342 178.342 177.466 0.876 RESID 45 (P): CA 64.184 64.184 64.292 -0.108 RESID 45 (P): CB 31.655 31.655 31.764 -0.109 RESID 46 (R): N 116.625 116.625 117.046 -0.421 RESID 46 (R): HA 4.288 4.288 4.311 -0.023 RESID 46 (R): C 176.710 176.710 176.589 0.121 RESID 46 (R): CA 54.969 54.969 55.541 -0.572 RESID 46 (R): CB 29.210 29.210 29.611 -0.401 RESID 46 (R): H 8.710 8.710 8.522 0.188 RESID 47 (A): N 124.605 124.605 122.435 2.170 RESID 47 (A): HA 4.254 4.254 4.302 -0.048 RESID 47 (A): C 178.076 178.076 178.228 -0.152 RESID 47 (A): CA 53.507 53.507 53.043 0.464 RESID 47 (A): CB 18.129 18.129 19.572 -1.443 RESID 47 (A): H 7.738 7.738 7.447 0.291 RESID 48 (T): N 114.737 114.737 114.883 -0.146 RESID 48 (T): HA 4.146 4.146 4.282 -0.136 RESID 48 (T): C 175.612 175.612 174.577 1.035 RESID 48 (T): CA 62.417 62.417 62.686 -0.269 RESID 48 (T): CB 68.210 68.210 70.202 -1.992 RESID 48 (T): H 8.515 8.515 8.693 -0.178 RESID 49 (A): N 122.515 122.515 124.819 -2.304 RESID 49 (A): HA 4.455 4.455 4.780 -0.325 RESID 49 (A): C 175.168 175.168 174.893 0.275 RESID 49 (A): CA 52.868 52.868 51.252 1.616 RESID 49 (A): CB 21.159 21.159 21.384 -0.225 RESID 49 (A): H 7.431 7.431 7.550 -0.119 RESID 50 (I): N 121.551 121.551 118.187 3.364 RESID 50 (I): HA 4.532 4.532 4.996 -0.464 RESID 50 (I): C 174.140 174.140 174.263 -0.123 RESID 50 (I): CA 61.184 61.184 60.487 0.697 RESID 50 (I): CB 41.809 41.809 39.820 1.989 RESID 50 (I): H 8.130 8.130 8.364 -0.234 RESID 51 (K): N 129.068 129.068 124.547 4.521 RESID 51 (K): HA 4.545 4.545 4.783 -0.238 RESID 51 (K): C 173.919 173.919 173.618 0.301 RESID 51 (K): CA 55.426 55.426 54.669 0.757 RESID 51 (K): CB 35.349 35.349 36.066 -0.717 RESID 51 (K): H 9.165 9.165 8.785 0.380 RESID 52 (V): N 128.257 128.257 121.719 6.538 RESID 52 (V): HA 4.736 4.736 5.285 -0.549 RESID 52 (V): C 174.502 174.502 175.624 -1.122 RESID 52 (V): CA 60.864 60.864 59.948 0.916 RESID 52 (V): CB 33.819 33.819 35.567 -1.748 RESID 52 (V): H 8.504 8.504 8.489 0.015 RESID 53 (T): N 121.708 121.708 120.734 0.974 RESID 53 (T): HA 4.788 4.788 5.050 -0.262 RESID 53 (T): C 173.526 173.526 173.227 0.299 RESID 53 (T): CA 60.532 60.532 61.231 -0.699 RESID 53 (T): CB 71.567 71.567 71.710 -0.143 RESID 53 (T): H 8.855 8.855 8.910 -0.055 RESID 54 (D): N 130.748 130.748 126.371 4.377 RESID 54 (D): HA 4.404 4.404 4.559 -0.155 RESID 54 (D): C 176.566 176.566 176.566 0.000 RESID 54 (D): CA 54.463 54.463 53.948 0.515 RESID 54 (D): CB 39.418 39.418 41.664 -2.247 RESID 54 (D): H 11.385 11.385 8.862 2.523 RESID 55 (I): N 123.664 123.664 119.104 4.560 RESID 55 (I): HA 4.652 4.652 4.554 0.098 RESID 55 (I): C 175.057 175.057 174.460 0.597 RESID 55 (I): CA 61.001 61.001 59.845 1.156 RESID 55 (I): CB 36.276 36.276 37.203 -0.927 RESID 55 (I): H 7.937 7.937 8.243 -0.306 RESID 56 (S): N 117.981 117.981 115.254 2.727 RESID 56 (S): HA 4.662 4.662 4.654 0.008 RESID 56 (S): C 175.119 175.119 175.795 -0.676 RESID 56 (S): CA 56.523 56.523 57.253 -0.730 RESID 56 (S): CB 64.537 64.537 63.926 0.611 RESID 56 (S): H 9.400 9.400 7.772 1.628 RESID 57 (G): N 111.641 111.641 110.676 0.965 RESID 57 (G): C 175.080 175.080 175.204 -0.124 RESID 57 (G): CA 46.060 46.060 46.219 -0.159 RESID 57 (G): H 8.516 8.516 8.605 -0.089 RESID 58 (G): N 106.115 106.115 106.827 -0.712 RESID 58 (G): C 174.502 174.502 173.721 0.781 RESID 58 (G): CA 45.570 45.570 45.124 0.446 RESID 58 (G): H 7.661 7.661 8.264 -0.603 RESID 59 (C): N 114.761 114.761 117.635 -2.874 RESID 59 (C): HA 4.473 4.473 4.593 -0.120 RESID 59 (C): C 175.368 175.368 174.958 0.410 RESID 59 (C): CA 58.541 58.541 58.973 -0.432 RESID 59 (C): CB 27.770 27.770 30.776 -3.006 RESID 59 (C): H 7.020 7.020 7.449 -0.429 RESID 60 (G): N 113.138 113.138 109.352 3.786 RESID 60 (G): C 172.663 172.663 174.666 -2.003 RESID 60 (G): CA 45.436 45.436 45.904 -0.468 RESID 60 (G): H 9.370 9.370 8.206 1.164 RESID 61 (A): N 120.750 120.750 120.551 0.199 RESID 61 (A): HA 4.216 4.216 4.461 -0.245 RESID 61 (A): C 177.156 177.156 175.422 1.734 RESID 61 (A): CA 52.548 52.548 52.137 0.411 RESID 61 (A): CB 19.803 19.803 19.794 0.009 RESID 61 (A): H 7.730 7.730 8.105 -0.375 RESID 62 (M): N 114.614 114.614 119.008 -4.394 RESID 62 (M): HA 4.854 4.854 4.763 0.091 RESID 62 (M): C 173.703 173.703 173.182 0.521 RESID 62 (M): CA 54.507 54.507 55.486 -0.979 RESID 62 (M): CB 36.533 36.533 35.625 0.908 RESID 62 (M): H 7.077 7.077 7.815 -0.738 RESID 63 (Y): N 118.752 118.752 122.475 -3.723 RESID 63 (Y): HA 5.265 5.265 5.307 -0.042 RESID 63 (Y): C 173.969 173.969 174.066 -0.097 RESID 63 (Y): CA 56.523 56.523 56.668 -0.145 RESID 63 (Y): CB 42.229 42.229 43.138 -0.909 RESID 63 (Y): H 7.568 7.568 8.499 -0.931 RESID 64 (E): N 122.144 122.144 123.053 -0.909 RESID 64 (E): HA 5.245 5.245 5.140 0.105 RESID 64 (E): C 175.035 175.035 175.343 -0.308 RESID 64 (E): CA 54.650 54.650 55.617 -0.967 RESID 64 (E): CB 32.466 32.466 31.327 1.139 RESID 64 (E): H 9.509 9.509 9.046 0.463 RESID 65 (I): N 128.373 128.373 128.492 -0.119 RESID 65 (I): HA 4.607 4.607 4.861 -0.254 RESID 65 (I): C 173.304 173.304 174.454 -1.150 RESID 65 (I): CA 59.082 59.082 60.231 -1.149 RESID 65 (I): CB 40.172 40.172 40.609 -0.437 RESID 65 (I): H 9.125 9.125 9.418 -0.293 RESID 66 (K): N 126.873 126.873 128.262 -1.389 RESID 66 (K): HA 5.516 5.516 5.159 0.357 RESID 66 (K): C 175.346 175.346 175.246 0.100 RESID 66 (K): CA 54.330 54.330 55.512 -1.182 RESID 66 (K): CB 33.857 33.857 34.270 -0.414 RESID 66 (K): H 8.990 8.990 9.092 -0.102 RESID 67 (I): N 121.723 121.723 123.825 -2.102 RESID 67 (I): HA 4.904 4.904 5.179 -0.275 RESID 67 (I): C 172.593 172.593 174.824 -2.231 RESID 67 (I): CA 59.301 59.301 59.172 0.129 RESID 67 (I): CB 41.682 41.682 41.950 -0.268 RESID 67 (I): H 8.292 8.292 9.142 -0.850 RESID 68 (E): N 129.053 129.053 124.458 4.595 RESID 68 (E): HA 5.271 5.271 5.268 0.003 RESID 68 (E): C 175.745 175.745 174.396 1.349 RESID 68 (E): CA 53.325 53.325 55.949 -2.624 RESID 68 (E): CB 32.772 32.772 33.507 -0.735 RESID 68 (E): H 8.577 8.577 8.777 -0.200 RESID 69 (S): N 115.327 115.327 120.967 -5.640 RESID 69 (S): HA 4.672 4.672 4.971 -0.299 RESID 69 (S): C 175.271 175.271 174.283 0.988 RESID 69 (S): CA 57.391 57.391 56.379 1.012 RESID 69 (S): CB 62.943 62.943 65.070 -2.127 RESID 69 (S): H 8.743 8.743 9.280 -0.537 RESID 70 (E): N 129.533 129.533 127.598 1.935 RESID 70 (E): HA 4.055 4.055 4.168 -0.113 RESID 70 (E): C 177.987 177.987 177.189 0.798 RESID 70 (E): CA 58.657 58.657 58.537 0.120 RESID 70 (E): CB 29.161 29.161 29.074 0.087 RESID 70 (E): H 9.744 9.744 9.271 0.473 RESID 71 (E): N 119.504 119.504 118.950 0.554 RESID 71 (E): HA 3.932 3.932 4.216 -0.284 RESID 71 (E): C 176.098 176.098 177.795 -1.697 RESID 71 (E): CA 57.939 57.939 57.407 0.532 RESID 71 (E): CB 28.561 28.561 29.567 -1.006 RESID 71 (E): H 8.999 8.999 7.563 1.436 RESID 72 (F): N 115.889 115.889 119.255 -3.366 RESID 72 (F): HA 4.529 4.529 4.734 -0.205 RESID 72 (F): C 175.140 175.140 176.564 -1.424 RESID 72 (F): CA 55.493 55.493 56.671 -1.178 RESID 72 (F): CB 37.633 37.633 38.410 -0.777 RESID 72 (F): H 6.983 6.983 7.999 -1.016 RESID 73 (K): N 120.336 120.336 119.469 0.867 RESID 73 (K): HA 3.900 3.900 4.192 -0.292 RESID 73 (K): C 176.137 176.137 176.885 -0.748 RESID 73 (K): CA 58.442 58.442 58.436 0.006 RESID 73 (K): CB 32.609 32.609 31.743 0.866 RESID 73 (K): H 7.501 7.501 8.278 -0.777 RESID 74 (E): N 115.890 115.890 118.211 -2.321 RESID 74 (E): HA 3.904 3.904 4.520 -0.616 RESID 74 (E): C 175.048 175.048 175.382 -0.334 RESID 74 (E): CA 57.117 57.117 55.267 1.850 RESID 74 (E): CB 27.154 27.154 29.825 -2.671 RESID 74 (E): H 8.745 8.745 8.518 0.228 RESID 75 (K): N 117.415 117.415 120.444 -3.029 RESID 75 (K): HA 4.612 4.612 4.535 0.077 RESID 75 (K): C 176.881 176.881 176.323 0.558 RESID 75 (K): CA 53.781 53.781 54.492 -0.711 RESID 75 (K): CB 34.664 34.664 33.471 1.192 RESID 75 (K): H 7.440 7.440 7.584 -0.144 RESID 76 (R): N 122.653 122.653 124.100 -1.447 RESID 76 (R): HA 4.347 4.347 4.259 0.088 RESID 76 (R): C 178.209 178.209 177.858 0.351 RESID 76 (R): CA 55.381 55.381 56.319 -0.938 RESID 76 (R): CB 30.540 30.540 30.517 0.023 RESID 76 (R): H 8.792 8.792 8.744 0.048 RESID 77 (T): HA 3.819 3.819 3.637 0.182 RESID 77 (T): C 175.434 175.434 176.623 -1.189 RESID 77 (T): CA 67.427 67.427 67.067 0.360 RESID 77 (T): CB 67.981 67.981 68.269 -0.287 RESID 78 (V): N 116.135 116.135 120.576 -4.441 RESID 78 (V): HA 3.607 3.607 3.834 -0.227 RESID 78 (V): C 177.854 177.854 177.422 0.432 RESID 78 (V): CA 65.341 65.341 65.606 -0.265 RESID 78 (V): CB 30.773 30.773 31.788 -1.015 RESID 78 (V): H 8.291 8.291 8.094 0.197 RESID 79 (Q): N 119.013 119.013 117.640 1.373 RESID 79 (Q): HA 4.107 4.107 4.040 0.067 RESID 79 (Q): C 178.535 178.535 178.736 -0.201 RESID 79 (Q): CA 58.076 58.076 59.166 -1.090 RESID 79 (Q): CB 29.176 29.176 28.426 0.750 RESID 79 (Q): H 6.710 6.710 7.524 -0.814 RESID 80 (Q): N 119.825 119.825 119.584 0.241 RESID 80 (Q): HA 3.954 3.954 3.951 0.003 RESID 80 (Q): C 177.940 177.940 178.440 -0.500 RESID 80 (Q): CA 58.465 58.465 58.867 -0.402 RESID 80 (Q): CB 26.975 26.975 28.334 -1.359 RESID 80 (Q): H 7.939 7.939 8.391 -0.452 RESID 81 (H): N 116.655 116.655 119.006 -2.351 RESID 81 (H): HA 3.951 3.951 4.002 -0.051 RESID 81 (H): C 177.811 177.811 177.704 0.107 RESID 81 (H): CA 58.762 58.762 58.425 0.337 RESID 81 (H): CB 30.169 30.169 29.793 0.376 RESID 81 (H): H 8.306 8.306 8.134 0.172 RESID 82 (Q): N 119.582 119.582 118.383 1.199 RESID 82 (Q): HA 4.091 4.091 4.032 0.059 RESID 82 (Q): C 178.018 178.018 178.222 -0.204 RESID 82 (Q): CA 58.932 58.932 58.783 0.149 RESID 82 (Q): CB 27.469 27.469 27.905 -0.436 RESID 82 (Q): H 7.934 7.934 8.216 -0.282 RESID 83 (M): N 117.992 117.992 117.667 0.325 RESID 83 (M): HA 4.064 4.064 4.330 -0.266 RESID 83 (M): C 179.230 179.230 178.747 0.483 RESID 83 (M): CA 59.465 59.465 59.427 0.038 RESID 83 (M): CB 34.026 34.026 32.704 1.322 RESID 83 (M): H 7.928 7.928 7.856 0.072 RESID 84 (V): N 120.650 120.650 118.513 2.137 RESID 84 (V): HA 3.580 3.580 4.076 -0.496 RESID 84 (V): C 176.333 176.333 178.160 -1.827 RESID 84 (V): CA 66.895 66.895 65.850 1.045 RESID 84 (V): CB 31.189 31.189 30.655 0.534 RESID 84 (V): H 7.444 7.444 7.677 -0.233 RESID 85 (N): N 117.636 117.636 118.761 -1.125 RESID 85 (N): HA 4.060 4.060 4.471 -0.411 RESID 85 (N): C 178.004 178.004 177.556 0.448 RESID 85 (N): CA 56.797 56.797 56.676 0.121 RESID 85 (N): CB 38.563 38.563 38.949 -0.386 RESID 85 (N): H 8.354 8.354 8.055 0.299 RESID 86 (Q): N 116.916 116.916 118.464 -1.548 RESID 86 (Q): HA 3.842 3.842 4.137 -0.295 RESID 86 (Q): C 178.163 178.163 177.666 0.497 RESID 86 (Q): CA 58.442 58.442 57.389 1.052 RESID 86 (Q): CB 27.820 27.820 28.130 -0.310 RESID 86 (Q): H 8.524 8.524 8.385 0.139 RESID 87 (A): N 120.266 120.266 120.794 -0.528 RESID 87 (A): HA 3.984 3.984 4.151 -0.167 RESID 87 (A): C 178.159 178.159 178.376 -0.217 RESID 87 (A): CA 54.238 54.238 54.728 -0.490 RESID 87 (A): CB 18.578 18.578 19.101 -0.523 RESID 87 (A): H 7.484 7.484 7.735 -0.251 RESID 88 (L): N 113.307 113.307 113.049 0.258 RESID 88 (L): HA 4.354 4.354 4.796 -0.442 RESID 88 (L): C 177.310 177.310 177.545 -0.235 RESID 88 (L): CA 54.113 54.113 53.620 0.493 RESID 88 (L): CB 42.346 42.346 41.480 0.866 RESID 88 (L): H 7.196 7.196 7.451 -0.255 RESID 89 (K): N 120.127 120.127 123.057 -2.930 RESID 89 (K): HA 3.966 3.966 4.199 -0.233 RESID 89 (K): C 177.161 177.161 177.801 -0.640 RESID 89 (K): CA 59.402 59.402 59.334 0.069 RESID 89 (K): CB 32.105 32.105 32.098 0.007 RESID 89 (K): H 7.338 7.338 7.744 -0.406 RESID 90 (E): N 115.917 115.917 116.085 -0.168 RESID 90 (E): HA 4.092 4.092 4.256 -0.164 RESID 90 (E): C 176.879 176.879 176.422 0.457 RESID 90 (E): CA 57.387 57.387 57.303 0.084 RESID 90 (E): CB 28.809 28.809 29.635 -0.826 RESID 90 (E): H 8.240 8.240 8.330 -0.090 RESID 91 (E): N 118.001 118.001 119.027 -1.026 RESID 91 (E): HA 4.203 4.203 4.447 -0.244 RESID 91 (E): C 176.544 176.544 176.186 0.358 RESID 91 (E): CA 56.723 56.723 57.273 -0.550 RESID 91 (E): CB 30.720 30.720 32.159 -1.439 RESID 91 (E): H 7.640 7.640 7.791 -0.151 RESID 92 (I): N 118.184 118.184 119.817 -1.633 RESID 92 (I): HA 4.092 4.092 4.586 -0.494 RESID 92 (I): C 175.564 175.564 174.985 0.579 RESID 92 (I): CA 59.988 59.988 59.630 0.358 RESID 92 (I): CB 37.540 37.540 40.610 -3.070 RESID 92 (I): H 7.903 7.903 8.274 -0.371 RESID 93 (K): N 122.921 122.921 123.153 -0.232 RESID 93 (K): HA 4.089 4.089 4.386 -0.297 RESID 93 (K): C 177.055 177.055 177.172 -0.117 RESID 93 (K): CA 57.726 57.726 56.722 1.004 RESID 93 (K): CB 32.115 32.115 32.979 -0.864 RESID 93 (K): H 8.047 8.047 8.204 -0.157 RESID 94 (E): N 117.376 117.376 121.453 -4.077 RESID 94 (E): HA 4.295 4.295 4.356 -0.061 RESID 94 (E): C 175.931 175.931 176.050 -0.119 RESID 94 (E): CA 55.335 55.335 56.623 -1.288 RESID 94 (E): CB 29.133 29.133 27.117 2.016 RESID 94 (E): H 7.884 7.884 8.389 -0.505 RESID 95 (M): N 120.642 120.642 118.997 1.645 RESID 95 (M): HA 4.275 4.275 4.291 -0.016 RESID 95 (M): C 176.100 176.100 177.147 -1.047 RESID 95 (M): CA 56.024 56.024 56.338 -0.314 RESID 95 (M): CB 32.118 32.118 32.006 0.112 RESID 95 (M): H 8.080 8.080 7.897 0.183 RESID 96 (H): N 119.198 119.198 115.501 3.697 RESID 96 (H): HA 4.641 4.641 4.457 0.184 RESID 96 (H): C 175.568 175.568 176.329 -0.761 RESID 96 (H): CA 56.415 56.415 57.776 -1.361 RESID 96 (H): CB 30.204 30.204 29.377 0.827 RESID 96 (H): H 8.441 8.441 8.145 0.296 RESID 97 (G): N 107.376 107.376 108.507 -1.131 RESID 97 (G): C 171.839 171.839 173.733 -1.894 RESID 97 (G): CA 45.353 45.353 45.178 0.174 RESID 97 (G): H 7.835 7.835 7.966 -0.131 RESID 98 (L): N 117.924 117.924 120.404 -2.480 RESID 98 (L): HA 5.040 5.040 4.904 0.136 RESID 98 (L): C 176.180 176.180 176.310 -0.130 RESID 98 (L): CA 53.515 53.515 54.086 -0.571 RESID 98 (L): CB 44.480 44.480 42.859 1.621 RESID 98 (L): H 7.678 7.678 7.003 0.675 RESID 99 (R): N 125.090 125.090 125.214 -0.124 RESID 99 (R): HA 4.374 4.374 4.487 -0.113 RESID 99 (R): C 173.637 173.637 174.302 -0.665 RESID 99 (R): CA 54.832 54.832 54.833 -0.001 RESID 99 (R): CB 31.324 31.324 31.570 -0.246 RESID 99 (R): H 8.672 8.672 9.078 -0.406 RESID 100 (I): N 125.119 125.119 124.965 0.154 RESID 100 (I): HA 4.205 4.205 5.236 -1.031 RESID 100 (I): C 173.489 173.489 175.258 -1.769 RESID 100 (I): CA 60.909 60.909 59.566 1.343 RESID 100 (I): CB 39.953 39.953 40.048 -0.095 RESID 100 (I): H 8.063 8.063 8.229 -0.166 RESID 101 (F): N 125.171 125.171 125.611 -0.440 RESID 101 (F): HA 4.717 4.717 4.957 -0.240 RESID 101 (F): C 174.791 174.791 174.528 0.263 RESID 101 (F): CA 56.432 56.432 57.149 -0.717 RESID 101 (F): CB 40.118 40.118 42.613 -2.495 RESID 101 (F): H 8.984 8.984 9.446 -0.462 RESID 102 (T): N 115.901 115.901 113.369 2.532 RESID 102 (T): HA 5.122 5.122 5.128 -0.006 RESID 102 (T): C 174.236 174.236 173.455 0.781 RESID 102 (T): CA 58.625 58.625 60.136 -1.511 RESID 102 (T): CB 69.201 69.201 71.447 -2.246 RESID 102 (T): H 8.503 8.503 8.357 0.146 RESID 103 (S): N 112.894 112.894 115.125 -2.231 RESID 103 (S): HA 4.650 4.650 4.706 -0.056 RESID 103 (S): C 172.161 172.161 172.101 0.060 RESID 103 (S): CA 56.980 56.980 57.648 -0.668 RESID 103 (S): CB 65.058 65.058 65.561 -0.503 RESID 103 (S): H 8.271 8.271 8.089 0.182 RESID 104 (V): N 117.941 117.941 119.777 -1.836 RESID 104 (V): HA 4.655 4.655 4.721 -0.066 RESID 104 (V): C 174.270 174.270 173.828 0.442 RESID 104 (V): CA 58.442 58.442 58.407 0.035 RESID 104 (V): CB 32.695 32.695 35.877 -3.182 RESID 104 (V): H 8.219 8.219 8.336 -0.117 RESID 105 (P): HA 4.251 4.251 4.604 -0.353 RESID 105 (P): C 176.123 176.123 175.710 0.413 RESID 105 (P): CA 62.783 62.783 62.775 0.008 RESID 105 (P): CB 31.632 31.632 30.908 0.724 RESID 106 (K): N 123.090 123.090 125.087 -1.997 RESID 106 (K): HA 4.135 4.135 4.569 -0.434 RESID 106 (K): C 175.457 175.457 175.407 0.050 RESID 106 (K): CA 56.133 56.133 56.596 -0.463 RESID 106 (K): CB 32.573 32.573 33.442 -0.869 RESID 106 (K): H 8.446 8.446 8.310 0.136 N HA C CA CB H RESID 29 (Q): 5.083 0.384 0.161 -1.369 2.329 0.489 RESID 30 (T): -1.065 -0.155 -0.667 0.245 -0.046 1.092 RESID 31 (E): -1.129 -0.216 0.689 -0.016 -0.366 -0.189 RESID 32 (G): -1.374 ----- -0.685 0.226 ----- -0.198 RESID 33 (E): -2.512 -0.323 1.951 -0.316 0.076 0.038 RESID 34 (L): 2.696 -0.212 -0.382 0.405 -0.109 0.831 RESID 35 (R): 1.545 0.016 -0.179 -0.128 -0.129 0.416 RESID 36 (V): -0.199 -0.411 -0.594 0.342 -0.462 -0.283 RESID 37 (T): -1.626 0.379 -2.135 1.186 -0.340 -0.371 RESID 38 (Q): -0.169 -0.328 -0.339 0.577 -0.531 -0.358 RESID 39 (I): -0.468 -0.099 0.428 -0.191 0.170 0.199 RESID 40 (L): -3.457 -0.099 -1.048 -0.668 0.223 -0.292 RESID 41 (K): 1.331 -0.287 0.691 -0.541 -0.267 0.468 RESID 42 (E): -0.785 -0.305 0.407 0.296 -0.693 -0.068 RESID 43 (K): -1.353 -0.034 -1.544 -0.693 -0.549 -0.189 RESID 44 (F): 1.416 -0.183 -0.068 0.732 -1.082 0.156 RESID 45 (P): ----- 0.087 0.876 -0.108 -0.109 ----- RESID 46 (R): -0.421 -0.023 0.121 -0.572 -0.401 0.188 RESID 47 (A): 2.170 -0.048 -0.152 0.464 -1.443 0.291 RESID 48 (T): -0.146 -0.136 1.035 -0.269 -1.992 -0.178 RESID 49 (A): -2.304 -0.325 0.275 1.616 -0.225 -0.119 RESID 50 (I): 3.364 -0.464 -0.123 0.697 1.989 -0.234 RESID 51 (K): 4.521 -0.238 0.301 0.757 -0.717 0.380 RESID 52 (V): 6.538 -0.549 -1.122 0.916 -1.748 0.015 RESID 53 (T): 0.974 -0.262 0.299 -0.699 -0.143 -0.055 RESID 54 (D): 4.377 -0.155 0.000 0.515 -2.247 2.523 RESID 55 (I): 4.560 0.098 0.597 1.156 -0.927 -0.306 RESID 56 (S): 2.727 0.008 -0.676 -0.730 0.611 1.628 RESID 57 (G): 0.965 ----- -0.124 -0.159 ----- -0.089 RESID 58 (G): -0.712 ----- 0.781 0.446 ----- -0.603 RESID 59 (C): -2.874 -0.120 0.410 -0.432 -3.006 -0.429 RESID 60 (G): 3.786 ----- -2.003 -0.468 ----- 1.164 RESID 61 (A): 0.199 -0.245 1.734 0.411 0.009 -0.375 RESID 62 (M): -4.394 0.091 0.521 -0.979 0.908 -0.738 RESID 63 (Y): -3.723 -0.042 -0.097 -0.145 -0.909 -0.931 RESID 64 (E): -0.909 0.105 -0.308 -0.967 1.139 0.463 RESID 65 (I): -0.119 -0.254 -1.150 -1.149 -0.437 -0.293 RESID 66 (K): -1.389 0.357 0.100 -1.182 -0.414 -0.102 RESID 67 (I): -2.102 -0.275 -2.231 0.129 -0.268 -0.850 RESID 68 (E): 4.595 0.003 1.349 -2.624 -0.735 -0.200 RESID 69 (S): -5.640 -0.299 0.988 1.012 -2.127 -0.537 RESID 70 (E): 1.935 -0.113 0.798 0.120 0.087 0.473 RESID 71 (E): 0.554 -0.284 -1.697 0.532 -1.006 1.436 RESID 72 (F): -3.366 -0.205 -1.424 -1.178 -0.777 -1.016 RESID 73 (K): 0.867 -0.292 -0.748 0.006 0.866 -0.777 RESID 74 (E): -2.321 -0.616 -0.334 1.850 -2.671 0.228 RESID 75 (K): -3.029 0.077 0.558 -0.711 1.192 -0.144 RESID 76 (R): -1.447 0.088 0.351 -0.938 0.023 0.048 RESID 77 (T): ----- 0.182 -1.189 0.360 -0.287 ----- RESID 78 (V): -4.441 -0.227 0.432 -0.265 -1.015 0.197 RESID 79 (Q): 1.373 0.067 -0.201 -1.090 0.750 -0.814 RESID 80 (Q): 0.241 0.003 -0.500 -0.402 -1.359 -0.452 RESID 81 (H): -2.351 -0.051 0.107 0.337 0.376 0.172 RESID 82 (Q): 1.199 0.059 -0.204 0.149 -0.436 -0.282 RESID 83 (M): 0.325 -0.266 0.483 0.038 1.322 0.072 RESID 84 (V): 2.137 -0.496 -1.827 1.045 0.534 -0.233 RESID 85 (N): -1.125 -0.411 0.448 0.121 -0.386 0.299 RESID 86 (Q): -1.548 -0.295 0.497 1.052 -0.310 0.139 RESID 87 (A): -0.528 -0.167 -0.217 -0.490 -0.523 -0.251 RESID 88 (L): 0.258 -0.442 -0.235 0.493 0.866 -0.255 RESID 89 (K): -2.930 -0.233 -0.640 0.069 0.007 -0.406 RESID 90 (E): -0.168 -0.164 0.457 0.084 -0.826 -0.090 RESID 91 (E): -1.026 -0.244 0.358 -0.550 -1.439 -0.151 RESID 92 (I): -1.633 -0.494 0.579 0.358 -3.070 -0.371 RESID 93 (K): -0.232 -0.297 -0.117 1.004 -0.864 -0.157 RESID 94 (E): -4.077 -0.061 -0.119 -1.288 2.016 -0.505 RESID 95 (M): 1.645 -0.016 -1.047 -0.314 0.112 0.183 RESID 96 (H): 3.697 0.184 -0.761 -1.361 0.827 0.296 RESID 97 (G): -1.131 ----- -1.894 0.174 ----- -0.131 RESID 98 (L): -2.480 0.136 -0.130 -0.571 1.621 0.675 RESID 99 (R): -0.124 -0.113 -0.665 -0.001 -0.246 -0.406 RESID 100 (I): 0.154 -1.031 -1.769 1.343 -0.095 -0.166 RESID 101 (F): -0.440 -0.240 0.263 -0.717 -2.495 -0.462 RESID 102 (T): 2.532 -0.006 0.781 -1.511 -2.246 0.146 RESID 103 (S): -2.231 -0.056 0.060 -0.668 -0.503 0.182 RESID 104 (V): -1.836 -0.066 0.442 0.035 -3.182 -0.117 RESID 105 (P): ----- -0.353 0.413 0.008 0.724 ----- RESID 106 (K): -1.997 -0.434 0.050 -0.463 -0.869 0.136 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 75 Average Difference: 0.154 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 84 Average Difference: 0.137 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 79 Average Difference: 0.128 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.794 ppm Count: 79 Average Difference: 0.085 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 74 Average Difference: 0.374 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 75 Average Difference: 0.002 +/- 0.575 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.010 0.264 RESID 28 (T): C 174.236 174.236 173.863 0.373 RESID 28 (T): CA 61.643 61.643 63.023 -1.380 RESID 28 (T): CB 69.482 69.482 68.730 0.752 RESID 29 (Q): N 123.443 123.443 116.957 6.486 RESID 29 (Q): HA 4.673 4.673 4.202 0.471 RESID 29 (Q): C 176.344 176.344 174.615 1.729 RESID 29 (Q): CA 55.783 55.783 56.927 -1.144 RESID 29 (Q): CB 31.427 31.427 29.698 1.729 RESID 29 (Q): H 8.394 8.394 7.885 0.509 RESID 30 (T): N 114.633 114.633 112.705 1.928 RESID 30 (T): HA 4.389 4.389 4.629 -0.240 RESID 30 (T): C 174.880 174.880 175.093 -0.213 RESID 30 (T): CA 60.544 60.544 61.192 -0.648 RESID 30 (T): CB 70.437 70.437 70.784 -0.347 RESID 30 (T): H 9.253 9.253 8.192 1.061 RESID 31 (E): N 120.392 120.392 120.724 -0.332 RESID 31 (E): HA 3.919 3.919 4.220 -0.301 RESID 31 (E): C 179.428 179.428 178.430 0.998 RESID 31 (E): CA 59.539 59.539 59.470 0.069 RESID 31 (E): CB 28.871 28.871 29.413 -0.542 RESID 31 (E): H 8.901 8.901 9.021 -0.120 RESID 32 (G): N 107.333 107.333 108.861 -1.528 RESID 32 (G): C 175.276 175.276 175.892 -0.616 RESID 32 (G): CA 46.973 46.973 46.673 0.300 RESID 32 (G): H 8.551 8.551 8.715 -0.164 RESID 33 (E): N 120.504 120.504 122.763 -2.259 RESID 33 (E): HA 3.578 3.578 3.792 -0.214 RESID 33 (E): C 180.760 180.760 178.767 1.993 RESID 33 (E): CA 59.356 59.356 59.830 -0.474 RESID 33 (E): CB 29.835 29.835 29.778 0.057 RESID 33 (E): H 8.094 8.094 8.334 -0.240 RESID 34 (L): N 121.855 121.855 118.866 2.989 RESID 34 (L): HA 3.812 3.812 4.051 -0.239 RESID 34 (L): C 178.510 178.510 178.917 -0.407 RESID 34 (L): CA 58.122 58.122 57.621 0.501 RESID 34 (L): CB 41.337 41.337 41.497 -0.160 RESID 34 (L): H 8.281 8.281 7.483 0.798 RESID 35 (R): N 121.316 121.316 119.664 1.652 RESID 35 (R): HA 3.934 3.934 3.924 0.010 RESID 35 (R): C 178.409 178.409 178.604 -0.195 RESID 35 (R): CA 59.175 59.175 59.345 -0.170 RESID 35 (R): CB 29.798 29.798 29.874 -0.076 RESID 35 (R): H 8.203 8.203 7.691 0.512 RESID 36 (V): N 118.084 118.084 118.464 -0.380 RESID 36 (V): HA 3.182 3.182 3.706 -0.524 RESID 36 (V): C 177.214 177.214 177.688 -0.474 RESID 36 (V): CA 66.712 66.712 66.405 0.307 RESID 36 (V): CB 31.040 31.040 30.914 0.126 RESID 36 (V): H 8.127 8.127 8.522 -0.395 RESID 37 (T): N 115.067 115.067 116.822 -1.755 RESID 37 (T): HA 4.281 4.281 3.917 0.364 RESID 37 (T): C 174.631 174.631 177.033 -2.402 RESID 37 (T): CA 68.220 68.220 67.103 1.117 RESID 37 (T): CB 68.024 68.024 68.399 -0.375 RESID 37 (T): H 7.766 7.766 8.149 -0.383 RESID 38 (Q): N 119.900 119.900 120.217 -0.317 RESID 38 (Q): HA 3.780 3.780 4.128 -0.348 RESID 38 (Q): C 178.410 178.410 178.795 -0.385 RESID 38 (Q): CA 58.951 58.951 58.323 0.628 RESID 38 (Q): CB 27.478 27.478 27.963 -0.485 RESID 38 (Q): H 7.975 7.975 8.323 -0.348 RESID 39 (I): N 119.603 119.603 119.989 -0.386 RESID 39 (I): HA 3.649 3.649 3.778 -0.129 RESID 39 (I): C 178.334 178.334 177.831 0.503 RESID 39 (I): CA 64.519 64.519 64.478 0.041 RESID 39 (I): CB 37.924 37.924 37.771 0.153 RESID 39 (I): H 7.757 7.757 7.601 0.156 RESID 40 (L): N 117.998 117.998 121.910 -3.912 RESID 40 (L): HA 3.983 3.983 4.022 -0.039 RESID 40 (L): C 178.009 178.009 179.047 -1.038 RESID 40 (L): CA 57.879 57.879 58.491 -0.612 RESID 40 (L): CB 41.708 41.708 41.406 0.302 RESID 40 (L): H 7.950 7.950 8.443 -0.493 RESID 41 (K): N 119.079 119.079 116.856 2.223 RESID 41 (K): HA 3.778 3.778 4.036 -0.258 RESID 41 (K): C 178.645 178.645 178.362 0.283 RESID 41 (K): CA 58.853 58.853 59.479 -0.626 RESID 41 (K): CB 31.973 31.973 32.093 -0.120 RESID 41 (K): H 8.506 8.506 8.082 0.424 RESID 42 (E): N 116.511 116.511 117.887 -1.376 RESID 42 (E): HA 3.902 3.902 4.187 -0.285 RESID 42 (E): C 178.350 178.350 178.511 -0.161 RESID 42 (E): CA 58.222 58.222 58.009 0.213 RESID 42 (E): CB 29.245 29.245 29.928 -0.683 RESID 42 (E): H 7.394 7.394 7.510 -0.116 RESID 43 (K): N 116.802 116.802 117.967 -1.165 RESID 43 (K): HA 3.920 3.920 3.941 -0.021 RESID 43 (K): C 175.427 175.427 176.754 -1.327 RESID 43 (K): CA 56.066 56.066 56.843 -0.777 RESID 43 (K): CB 32.406 32.406 32.802 -0.396 RESID 43 (K): H 7.825 7.825 8.070 -0.245 RESID 44 (F): N 117.654 117.654 115.947 1.707 RESID 44 (F): HA 4.814 4.814 4.996 -0.182 RESID 44 (F): C 173.725 173.725 173.914 -0.189 RESID 44 (F): CA 56.062 56.062 55.248 0.814 RESID 44 (F): CB 37.238 37.238 38.291 -1.053 RESID 44 (F): H 8.130 8.130 7.948 0.182 RESID 45 (P): HA 4.459 4.459 4.452 0.007 RESID 45 (P): C 178.342 178.342 177.546 0.796 RESID 45 (P): CA 64.184 64.184 64.192 -0.008 RESID 45 (P): CB 31.655 31.655 31.906 -0.251 RESID 46 (R): N 116.625 116.625 117.833 -1.208 RESID 46 (R): HA 4.288 4.288 4.434 -0.146 RESID 46 (R): C 176.710 176.710 176.229 0.481 RESID 46 (R): CA 54.969 54.969 55.618 -0.649 RESID 46 (R): CB 29.210 29.210 29.850 -0.640 RESID 46 (R): H 8.710 8.710 8.438 0.272 RESID 47 (A): N 124.605 124.605 121.559 3.046 RESID 47 (A): HA 4.254 4.254 4.491 -0.237 RESID 47 (A): C 178.076 178.076 177.916 0.160 RESID 47 (A): CA 53.507 53.507 52.722 0.785 RESID 47 (A): CB 18.129 18.129 19.524 -1.395 RESID 47 (A): H 7.738 7.738 7.388 0.350 RESID 48 (T): N 114.737 114.737 114.845 -0.108 RESID 48 (T): HA 4.146 4.146 4.299 -0.153 RESID 48 (T): C 175.612 175.612 174.989 0.623 RESID 48 (T): CA 62.417 62.417 62.797 -0.380 RESID 48 (T): CB 68.210 68.210 69.987 -1.777 RESID 48 (T): H 8.515 8.515 8.707 -0.192 RESID 49 (A): N 122.515 122.515 124.783 -2.268 RESID 49 (A): HA 4.455 4.455 4.769 -0.314 RESID 49 (A): C 175.168 175.168 175.100 0.068 RESID 49 (A): CA 52.868 52.868 51.019 1.849 RESID 49 (A): CB 21.159 21.159 21.259 -0.100 RESID 49 (A): H 7.431 7.431 7.552 -0.121 RESID 50 (I): N 121.551 121.551 118.045 3.506 RESID 50 (I): HA 4.532 4.532 4.927 -0.395 RESID 50 (I): C 174.140 174.140 174.245 -0.105 RESID 50 (I): CA 61.184 61.184 60.611 0.573 RESID 50 (I): CB 41.809 41.809 39.865 1.944 RESID 50 (I): H 8.130 8.130 8.410 -0.280 RESID 51 (K): N 129.068 129.068 124.611 4.457 RESID 51 (K): HA 4.545 4.545 4.754 -0.209 RESID 51 (K): C 173.919 173.919 173.537 0.382 RESID 51 (K): CA 55.426 55.426 54.667 0.759 RESID 51 (K): CB 35.349 35.349 35.794 -0.445 RESID 51 (K): H 9.165 9.165 8.657 0.508 RESID 52 (V): N 128.257 128.257 121.099 7.158 RESID 52 (V): HA 4.736 4.736 5.277 -0.541 RESID 52 (V): C 174.502 174.502 175.582 -1.080 RESID 52 (V): CA 60.864 60.864 59.987 0.877 RESID 52 (V): CB 33.819 33.819 35.772 -1.953 RESID 52 (V): H 8.504 8.504 8.466 0.038 RESID 53 (T): N 121.708 121.708 120.203 1.505 RESID 53 (T): HA 4.788 4.788 4.806 -0.018 RESID 53 (T): C 173.526 173.526 173.181 0.345 RESID 53 (T): CA 60.532 60.532 61.563 -1.031 RESID 53 (T): CB 71.567 71.567 71.346 0.221 RESID 53 (T): H 8.855 8.855 9.037 -0.182 RESID 54 (D): N 130.748 130.748 126.575 4.173 RESID 54 (D): HA 4.404 4.404 4.475 -0.071 RESID 54 (D): C 176.566 176.566 176.904 -0.338 RESID 54 (D): CA 54.463 54.463 54.410 0.053 RESID 54 (D): CB 39.418 39.418 41.412 -1.994 RESID 54 (D): H 11.385 11.385 8.960 2.425 RESID 55 (I): N 123.664 123.664 118.719 4.945 RESID 55 (I): HA 4.652 4.652 4.471 0.181 RESID 55 (I): C 175.057 175.057 175.139 -0.082 RESID 55 (I): CA 61.001 61.001 60.054 0.947 RESID 55 (I): CB 36.276 36.276 38.173 -1.897 RESID 55 (I): H 7.937 7.937 7.859 0.078 RESID 56 (S): N 117.981 117.981 117.577 0.404 RESID 56 (S): HA 4.662 4.662 4.680 -0.018 RESID 56 (S): C 175.119 175.119 175.164 -0.045 RESID 56 (S): CA 56.523 56.523 56.566 -0.042 RESID 56 (S): CB 64.537 64.537 62.975 1.562 RESID 56 (S): H 9.400 9.400 8.340 1.060 RESID 57 (G): N 111.641 111.641 113.586 -1.945 RESID 57 (G): C 175.080 175.080 174.721 0.359 RESID 57 (G): CA 46.060 46.060 45.527 0.533 RESID 57 (G): H 8.516 8.516 8.820 -0.304 RESID 58 (G): N 106.115 106.115 107.181 -1.066 RESID 58 (G): C 174.502 174.502 173.756 0.746 RESID 58 (G): CA 45.570 45.570 45.203 0.367 RESID 58 (G): H 7.661 7.661 7.931 -0.270 RESID 59 (C): N 114.761 114.761 118.733 -3.972 RESID 59 (C): HA 4.473 4.473 4.633 -0.160 RESID 59 (C): C 175.368 175.368 175.337 0.031 RESID 59 (C): CA 58.541 58.541 58.507 0.035 RESID 59 (C): CB 27.770 27.770 29.670 -1.900 RESID 59 (C): H 7.020 7.020 7.503 -0.483 RESID 60 (G): N 113.138 113.138 110.469 2.669 RESID 60 (G): C 172.663 172.663 174.180 -1.517 RESID 60 (G): CA 45.436 45.436 45.917 -0.481 RESID 60 (G): H 9.370 9.370 8.242 1.128 RESID 61 (A): N 120.750 120.750 120.289 0.461 RESID 61 (A): HA 4.216 4.216 4.473 -0.257 RESID 61 (A): C 177.156 177.156 176.191 0.965 RESID 61 (A): CA 52.548 52.548 52.346 0.202 RESID 61 (A): CB 19.803 19.803 19.653 0.150 RESID 61 (A): H 7.730 7.730 7.921 -0.191 RESID 62 (M): N 114.614 114.614 116.507 -1.893 RESID 62 (M): HA 4.854 4.854 4.769 0.085 RESID 62 (M): C 173.703 173.703 173.917 -0.214 RESID 62 (M): CA 54.507 54.507 55.168 -0.661 RESID 62 (M): CB 36.533 36.533 37.160 -0.627 RESID 62 (M): H 7.077 7.077 7.479 -0.402 RESID 63 (Y): N 118.752 118.752 119.630 -0.878 RESID 63 (Y): HA 5.265 5.265 5.273 -0.008 RESID 63 (Y): C 173.969 173.969 174.647 -0.678 RESID 63 (Y): CA 56.523 56.523 56.749 -0.226 RESID 63 (Y): CB 42.229 42.229 42.977 -0.748 RESID 63 (Y): H 7.568 7.568 8.457 -0.889 RESID 64 (E): N 122.144 122.144 122.086 0.058 RESID 64 (E): HA 5.245 5.245 5.072 0.173 RESID 64 (E): C 175.035 175.035 175.620 -0.585 RESID 64 (E): CA 54.650 54.650 56.141 -1.491 RESID 64 (E): CB 32.466 32.466 31.663 0.803 RESID 64 (E): H 9.509 9.509 9.146 0.363 RESID 65 (I): N 128.373 128.373 126.826 1.547 RESID 65 (I): HA 4.607 4.607 4.877 -0.270 RESID 65 (I): C 173.304 173.304 174.242 -0.938 RESID 65 (I): CA 59.082 59.082 60.385 -1.303 RESID 65 (I): CB 40.172 40.172 41.350 -1.178 RESID 65 (I): H 9.125 9.125 9.256 -0.131 RESID 66 (K): N 126.873 126.873 128.054 -1.181 RESID 66 (K): HA 5.516 5.516 5.113 0.403 RESID 66 (K): C 175.346 175.346 175.204 0.142 RESID 66 (K): CA 54.330 54.330 55.506 -1.176 RESID 66 (K): CB 33.857 33.857 34.416 -0.559 RESID 66 (K): H 8.990 8.990 8.932 0.058 RESID 67 (I): N 121.723 121.723 123.598 -1.875 RESID 67 (I): HA 4.904 4.904 5.161 -0.257 RESID 67 (I): C 172.593 172.593 174.783 -2.190 RESID 67 (I): CA 59.301 59.301 59.145 0.156 RESID 67 (I): CB 41.682 41.682 42.024 -0.342 RESID 67 (I): H 8.292 8.292 9.049 -0.757 RESID 68 (E): N 129.053 129.053 124.327 4.726 RESID 68 (E): HA 5.271 5.271 5.137 0.134 RESID 68 (E): C 175.745 175.745 174.400 1.345 RESID 68 (E): CA 53.325 53.325 56.113 -2.788 RESID 68 (E): CB 32.772 32.772 33.298 -0.526 RESID 68 (E): H 8.577 8.577 8.704 -0.128 RESID 69 (S): N 115.327 115.327 120.606 -5.279 RESID 69 (S): HA 4.672 4.672 4.896 -0.224 RESID 69 (S): C 175.271 175.271 173.989 1.282 RESID 69 (S): CA 57.391 57.391 56.683 0.708 RESID 69 (S): CB 62.943 62.943 65.279 -2.336 RESID 69 (S): H 8.743 8.743 9.390 -0.647 RESID 70 (E): N 129.533 129.533 126.951 2.582 RESID 70 (E): HA 4.055 4.055 4.085 -0.030 RESID 70 (E): C 177.987 177.987 177.898 0.089 RESID 70 (E): CA 58.657 58.657 59.504 -0.847 RESID 70 (E): CB 29.161 29.161 29.823 -0.662 RESID 70 (E): H 9.744 9.744 9.238 0.506 RESID 71 (E): N 119.504 119.504 117.790 1.714 RESID 71 (E): HA 3.932 3.932 4.161 -0.229 RESID 71 (E): C 176.098 176.098 178.118 -2.020 RESID 71 (E): CA 57.939 57.939 58.303 -0.365 RESID 71 (E): CB 28.561 28.561 28.862 -0.301 RESID 71 (E): H 8.999 8.999 7.634 1.365 RESID 72 (F): N 115.889 115.889 119.933 -4.044 RESID 72 (F): HA 4.529 4.529 4.497 0.032 RESID 72 (F): C 175.140 175.140 176.618 -1.478 RESID 72 (F): CA 55.493 55.493 58.049 -2.556 RESID 72 (F): CB 37.633 37.633 38.627 -0.994 RESID 72 (F): H 6.983 6.983 7.954 -0.971 RESID 73 (K): N 120.336 120.336 118.941 1.395 RESID 73 (K): HA 3.900 3.900 4.253 -0.353 RESID 73 (K): C 176.137 176.137 177.191 -1.054 RESID 73 (K): CA 58.442 58.442 58.203 0.239 RESID 73 (K): CB 32.609 32.609 32.299 0.310 RESID 73 (K): H 7.501 7.501 7.657 -0.156 RESID 74 (E): N 115.890 115.890 118.374 -2.484 RESID 74 (E): HA 3.904 3.904 4.458 -0.554 RESID 74 (E): C 175.048 175.048 175.446 -0.398 RESID 74 (E): CA 57.117 57.117 55.846 1.270 RESID 74 (E): CB 27.154 27.154 29.473 -2.318 RESID 74 (E): H 8.745 8.745 7.820 0.925 RESID 75 (K): N 117.415 117.415 120.438 -3.023 RESID 75 (K): HA 4.612 4.612 4.527 0.085 RESID 75 (K): C 176.881 176.881 176.007 0.874 RESID 75 (K): CA 53.781 53.781 55.015 -1.234 RESID 75 (K): CB 34.664 34.664 34.589 0.075 RESID 75 (K): H 7.440 7.440 7.909 -0.469 RESID 76 (R): N 122.653 122.653 122.602 0.051 RESID 76 (R): HA 4.347 4.347 4.318 0.029 RESID 76 (R): C 178.209 178.209 177.720 0.489 RESID 76 (R): CA 55.381 55.381 55.352 0.029 RESID 76 (R): CB 30.540 30.540 30.318 0.222 RESID 76 (R): H 8.792 8.792 8.617 0.175 RESID 77 (T): HA 3.819 3.819 3.789 0.030 RESID 77 (T): C 175.434 175.434 176.323 -0.889 RESID 77 (T): CA 67.427 67.427 67.271 0.156 RESID 77 (T): CB 67.981 67.981 68.467 -0.486 RESID 78 (V): N 116.135 116.135 121.977 -5.842 RESID 78 (V): HA 3.607 3.607 3.926 -0.319 RESID 78 (V): C 177.854 177.854 177.387 0.467 RESID 78 (V): CA 65.341 65.341 66.074 -0.733 RESID 78 (V): CB 30.773 30.773 31.309 -0.536 RESID 78 (V): H 8.291 8.291 8.236 0.055 RESID 79 (Q): N 119.013 119.013 117.656 1.357 RESID 79 (Q): HA 4.107 4.107 4.319 -0.212 RESID 79 (Q): C 178.535 178.535 179.154 -0.619 RESID 79 (Q): CA 58.076 58.076 59.484 -1.408 RESID 79 (Q): CB 29.176 29.176 28.554 0.622 RESID 79 (Q): H 6.710 6.710 8.482 -1.772 RESID 80 (Q): N 119.825 119.825 119.621 0.204 RESID 80 (Q): HA 3.954 3.954 4.063 -0.109 RESID 80 (Q): C 177.940 177.940 178.576 -0.636 RESID 80 (Q): CA 58.465 58.465 59.056 -0.591 RESID 80 (Q): CB 26.975 26.975 28.326 -1.351 RESID 80 (Q): H 7.939 7.939 8.102 -0.163 RESID 81 (H): N 116.655 116.655 118.728 -2.073 RESID 81 (H): HA 3.951 3.951 4.067 -0.116 RESID 81 (H): C 177.811 177.811 177.780 0.031 RESID 81 (H): CA 58.762 58.762 58.793 -0.031 RESID 81 (H): CB 30.169 30.169 29.817 0.352 RESID 81 (H): H 8.306 8.306 7.681 0.625 RESID 82 (Q): N 119.582 119.582 119.064 0.518 RESID 82 (Q): HA 4.091 4.091 3.989 0.102 RESID 82 (Q): C 178.018 178.018 178.137 -0.119 RESID 82 (Q): CA 58.932 58.932 59.315 -0.383 RESID 82 (Q): CB 27.469 27.469 28.386 -0.917 RESID 82 (Q): H 7.934 7.934 8.561 -0.627 RESID 83 (M): N 117.992 117.992 117.448 0.544 RESID 83 (M): HA 4.064 4.064 4.334 -0.270 RESID 83 (M): C 179.230 179.230 179.080 0.150 RESID 83 (M): CA 59.465 59.465 59.069 0.396 RESID 83 (M): CB 34.026 34.026 32.778 1.248 RESID 83 (M): H 7.928 7.928 7.962 -0.034 RESID 84 (V): N 120.650 120.650 119.210 1.440 RESID 84 (V): HA 3.580 3.580 4.024 -0.444 RESID 84 (V): C 176.333 176.333 177.751 -1.418 RESID 84 (V): CA 66.895 66.895 65.613 1.282 RESID 84 (V): CB 31.189 31.189 31.442 -0.254 RESID 84 (V): H 7.444 7.444 7.795 -0.351 RESID 85 (N): N 117.636 117.636 118.405 -0.769 RESID 85 (N): HA 4.060 4.060 4.444 -0.384 RESID 85 (N): C 178.004 178.004 177.421 0.583 RESID 85 (N): CA 56.797 56.797 56.655 0.142 RESID 85 (N): CB 38.563 38.563 38.840 -0.277 RESID 85 (N): H 8.354 8.354 8.013 0.341 RESID 86 (Q): N 116.916 116.916 119.422 -2.506 RESID 86 (Q): HA 3.842 3.842 4.104 -0.262 RESID 86 (Q): C 178.163 178.163 177.463 0.700 RESID 86 (Q): CA 58.442 58.442 57.955 0.488 RESID 86 (Q): CB 27.820 27.820 28.281 -0.461 RESID 86 (Q): H 8.524 8.524 8.700 -0.175 RESID 87 (A): N 120.266 120.266 120.264 0.002 RESID 87 (A): HA 3.984 3.984 4.217 -0.233 RESID 87 (A): C 178.159 178.159 178.255 -0.096 RESID 87 (A): CA 54.238 54.238 54.500 -0.262 RESID 87 (A): CB 18.578 18.578 18.976 -0.398 RESID 87 (A): H 7.484 7.484 7.723 -0.239 RESID 88 (L): N 113.307 113.307 113.144 0.163 RESID 88 (L): HA 4.354 4.354 4.782 -0.428 RESID 88 (L): C 177.310 177.310 177.335 -0.025 RESID 88 (L): CA 54.113 54.113 53.822 0.291 RESID 88 (L): CB 42.346 42.346 41.634 0.712 RESID 88 (L): H 7.196 7.196 7.519 -0.323 RESID 89 (K): N 120.127 120.127 123.397 -3.270 RESID 89 (K): HA 3.966 3.966 3.983 -0.017 RESID 89 (K): C 177.161 177.161 178.318 -1.157 RESID 89 (K): CA 59.402 59.402 60.344 -0.942 RESID 89 (K): CB 32.105 32.105 32.179 -0.074 RESID 89 (K): H 7.338 7.338 7.949 -0.611 RESID 90 (E): N 115.917 115.917 115.413 0.504 RESID 90 (E): HA 4.092 4.092 4.235 -0.143 RESID 90 (E): C 176.879 176.879 177.696 -0.817 RESID 90 (E): CA 57.387 57.387 57.949 -0.562 RESID 90 (E): CB 28.809 28.809 29.803 -0.994 RESID 90 (E): H 8.240 8.240 8.565 -0.325 RESID 91 (E): N 118.001 118.001 119.184 -1.183 RESID 91 (E): HA 4.203 4.203 4.334 -0.131 RESID 91 (E): C 176.544 176.544 177.083 -0.539 RESID 91 (E): CA 56.723 56.723 57.569 -0.846 RESID 91 (E): CB 30.720 30.720 31.451 -0.732 RESID 91 (E): H 7.640 7.640 7.803 -0.163 RESID 92 (I): N 118.184 118.184 120.607 -2.423 RESID 92 (I): HA 4.092 4.092 4.377 -0.285 RESID 92 (I): C 175.564 175.564 175.129 0.435 RESID 92 (I): CA 59.988 59.988 60.697 -0.709 RESID 92 (I): CB 37.540 37.540 39.321 -1.781 RESID 92 (I): H 7.903 7.903 8.313 -0.410 RESID 93 (K): N 122.921 122.921 124.659 -1.738 RESID 93 (K): HA 4.089 4.089 4.309 -0.220 RESID 93 (K): C 177.055 177.055 177.066 -0.011 RESID 93 (K): CA 57.726 57.726 57.779 -0.053 RESID 93 (K): CB 32.115 32.115 32.703 -0.588 RESID 93 (K): H 8.047 8.047 8.579 -0.532 RESID 94 (E): N 117.376 117.376 120.758 -3.382 RESID 94 (E): HA 4.295 4.295 4.367 -0.072 RESID 94 (E): C 175.931 175.931 176.032 -0.101 RESID 94 (E): CA 55.335 55.335 55.795 -0.461 RESID 94 (E): CB 29.133 29.133 27.534 1.599 RESID 94 (E): H 7.884 7.884 8.316 -0.432 RESID 95 (M): N 120.642 120.642 119.084 1.558 RESID 95 (M): HA 4.275 4.275 4.421 -0.146 RESID 95 (M): C 176.100 176.100 177.679 -1.579 RESID 95 (M): CA 56.024 56.024 55.608 0.416 RESID 95 (M): CB 32.118 32.118 31.540 0.578 RESID 95 (M): H 8.080 8.080 7.761 0.319 RESID 96 (H): N 119.198 119.198 119.788 -0.590 RESID 96 (H): HA 4.641 4.641 4.255 0.386 RESID 96 (H): C 175.568 175.568 176.211 -0.643 RESID 96 (H): CA 56.415 56.415 58.577 -2.162 RESID 96 (H): CB 30.204 30.204 29.660 0.544 RESID 96 (H): H 8.441 8.441 8.407 0.034 RESID 97 (G): N 107.376 107.376 105.669 1.707 RESID 97 (G): C 171.839 171.839 174.340 -2.501 RESID 97 (G): CA 45.353 45.353 44.837 0.516 RESID 97 (G): H 7.835 7.835 7.823 0.012 RESID 98 (L): N 117.924 117.924 121.347 -3.423 RESID 98 (L): HA 5.040 5.040 4.859 0.181 RESID 98 (L): C 176.180 176.180 176.476 -0.296 RESID 98 (L): CA 53.515 53.515 54.230 -0.715 RESID 98 (L): CB 44.480 44.480 42.666 1.814 RESID 98 (L): H 7.678 7.678 7.397 0.281 RESID 99 (R): N 125.090 125.090 126.225 -1.135 RESID 99 (R): HA 4.374 4.374 4.561 -0.187 RESID 99 (R): C 173.637 173.637 174.298 -0.661 RESID 99 (R): CA 54.832 54.832 54.866 -0.034 RESID 99 (R): CB 31.324 31.324 30.956 0.368 RESID 99 (R): H 8.672 8.672 9.077 -0.405 RESID 100 (I): N 125.119 125.119 123.413 1.706 RESID 100 (I): HA 4.205 4.205 5.294 -1.089 RESID 100 (I): C 173.489 173.489 175.461 -1.972 RESID 100 (I): CA 60.909 60.909 59.868 1.041 RESID 100 (I): CB 39.953 39.953 39.839 0.114 RESID 100 (I): H 8.063 8.063 8.011 0.052 RESID 101 (F): N 125.171 125.171 125.219 -0.048 RESID 101 (F): HA 4.717 4.717 4.865 -0.148 RESID 101 (F): C 174.791 174.791 174.451 0.340 RESID 101 (F): CA 56.432 56.432 57.075 -0.643 RESID 101 (F): CB 40.118 40.118 42.640 -2.522 RESID 101 (F): H 8.984 8.984 9.319 -0.335 RESID 102 (T): N 115.901 115.901 112.616 3.285 RESID 102 (T): HA 5.122 5.122 4.763 0.359 RESID 102 (T): C 174.236 174.236 172.788 1.448 RESID 102 (T): CA 58.625 58.625 59.886 -1.261 RESID 102 (T): CB 69.201 69.201 71.312 -2.111 RESID 102 (T): H 8.503 8.503 8.236 0.267 RESID 103 (S): N 112.894 112.894 114.785 -1.891 RESID 103 (S): HA 4.650 4.650 4.520 0.130 RESID 103 (S): C 172.161 172.161 172.080 0.081 RESID 103 (S): CA 56.980 56.980 58.096 -1.117 RESID 103 (S): CB 65.058 65.058 65.239 -0.181 RESID 103 (S): H 8.271 8.271 7.939 0.332 RESID 104 (V): N 117.941 117.941 120.834 -2.893 RESID 104 (V): HA 4.655 4.655 4.729 -0.074 RESID 104 (V): C 174.270 174.270 173.742 0.528 RESID 104 (V): CA 58.442 58.442 58.239 0.203 RESID 104 (V): CB 32.695 32.695 35.800 -3.105 RESID 104 (V): H 8.219 8.219 8.451 -0.232 RESID 105 (P): HA 4.251 4.251 4.642 -0.391 RESID 105 (P): C 176.123 176.123 175.933 0.190 RESID 105 (P): CA 62.783 62.783 62.852 -0.069 RESID 105 (P): CB 31.632 31.632 32.239 -0.607 RESID 106 (K): N 123.090 123.090 122.802 0.288 RESID 106 (K): HA 4.135 4.135 4.582 -0.447 RESID 106 (K): C 175.457 175.457 175.974 -0.517 RESID 106 (K): CA 56.133 56.133 55.727 0.406 RESID 106 (K): CB 32.573 32.573 32.830 -0.256 RESID 106 (K): H 8.446 8.446 8.394 0.052 N HA C CA CB H RESID 29 (Q): 6.486 0.471 1.729 -1.144 1.729 0.509 RESID 30 (T): 1.928 -0.240 -0.213 -0.648 -0.347 1.061 RESID 31 (E): -0.332 -0.301 0.998 0.069 -0.542 -0.120 RESID 32 (G): -1.528 ----- -0.616 0.300 ----- -0.164 RESID 33 (E): -2.259 -0.214 1.993 -0.474 0.057 -0.240 RESID 34 (L): 2.989 -0.239 -0.407 0.501 -0.160 0.798 RESID 35 (R): 1.652 0.010 -0.195 -0.170 -0.076 0.512 RESID 36 (V): -0.380 -0.524 -0.474 0.307 0.126 -0.395 RESID 37 (T): -1.755 0.364 -2.402 1.117 -0.375 -0.383 RESID 38 (Q): -0.317 -0.348 -0.385 0.628 -0.485 -0.348 RESID 39 (I): -0.386 -0.129 0.503 0.041 0.153 0.156 RESID 40 (L): -3.912 -0.039 -1.038 -0.612 0.302 -0.493 RESID 41 (K): 2.223 -0.258 0.283 -0.626 -0.120 0.424 RESID 42 (E): -1.376 -0.285 -0.161 0.213 -0.683 -0.116 RESID 43 (K): -1.165 -0.021 -1.327 -0.777 -0.396 -0.245 RESID 44 (F): 1.707 -0.182 -0.189 0.814 -1.053 0.182 RESID 45 (P): ----- 0.007 0.796 -0.008 -0.251 ----- RESID 46 (R): -1.208 -0.146 0.481 -0.649 -0.640 0.272 RESID 47 (A): 3.046 -0.237 0.160 0.785 -1.395 0.350 RESID 48 (T): -0.108 -0.153 0.623 -0.380 -1.777 -0.192 RESID 49 (A): -2.268 -0.314 0.068 1.849 -0.100 -0.121 RESID 50 (I): 3.506 -0.395 -0.105 0.573 1.944 -0.280 RESID 51 (K): 4.457 -0.209 0.382 0.759 -0.445 0.508 RESID 52 (V): 7.158 -0.541 -1.080 0.877 -1.953 0.038 RESID 53 (T): 1.505 -0.018 0.345 -1.031 0.221 -0.182 RESID 54 (D): 4.173 -0.071 -0.338 0.053 -1.994 2.425 RESID 55 (I): 4.945 0.181 -0.082 0.947 -1.897 0.078 RESID 56 (S): 0.404 -0.018 -0.045 -0.042 1.562 1.060 RESID 57 (G): -1.945 ----- 0.359 0.533 ----- -0.304 RESID 58 (G): -1.066 ----- 0.746 0.367 ----- -0.270 RESID 59 (C): -3.972 -0.160 0.031 0.035 -1.900 -0.483 RESID 60 (G): 2.669 ----- -1.517 -0.481 ----- 1.128 RESID 61 (A): 0.461 -0.257 0.965 0.202 0.150 -0.191 RESID 62 (M): -1.893 0.085 -0.214 -0.661 -0.627 -0.402 RESID 63 (Y): -0.878 -0.008 -0.678 -0.226 -0.748 -0.889 RESID 64 (E): 0.058 0.173 -0.585 -1.491 0.803 0.363 RESID 65 (I): 1.547 -0.270 -0.938 -1.303 -1.178 -0.131 RESID 66 (K): -1.181 0.403 0.142 -1.176 -0.559 0.058 RESID 67 (I): -1.875 -0.257 -2.190 0.156 -0.342 -0.757 RESID 68 (E): 4.726 0.134 1.345 -2.788 -0.526 -0.128 RESID 69 (S): -5.279 -0.224 1.282 0.708 -2.336 -0.647 RESID 70 (E): 2.582 -0.030 0.089 -0.847 -0.662 0.506 RESID 71 (E): 1.714 -0.229 -2.020 -0.365 -0.301 1.365 RESID 72 (F): -4.044 0.032 -1.478 -2.556 -0.994 -0.971 RESID 73 (K): 1.395 -0.353 -1.054 0.239 0.310 -0.156 RESID 74 (E): -2.484 -0.554 -0.398 1.270 -2.318 0.925 RESID 75 (K): -3.023 0.085 0.874 -1.234 0.075 -0.469 RESID 76 (R): 0.051 0.029 0.489 0.029 0.222 0.175 RESID 77 (T): ----- 0.030 -0.889 0.156 -0.486 ----- RESID 78 (V): -5.842 -0.319 0.467 -0.733 -0.536 0.055 RESID 79 (Q): 1.357 -0.212 -0.619 -1.408 0.622 -1.772 RESID 80 (Q): 0.204 -0.109 -0.636 -0.591 -1.351 -0.163 RESID 81 (H): -2.073 -0.116 0.031 -0.031 0.352 0.625 RESID 82 (Q): 0.518 0.102 -0.119 -0.383 -0.917 -0.627 RESID 83 (M): 0.544 -0.270 0.150 0.396 1.248 -0.034 RESID 84 (V): 1.440 -0.444 -1.418 1.282 -0.254 -0.351 RESID 85 (N): -0.769 -0.384 0.583 0.142 -0.277 0.341 RESID 86 (Q): -2.506 -0.262 0.700 0.488 -0.461 -0.175 RESID 87 (A): 0.002 -0.233 -0.096 -0.262 -0.398 -0.239 RESID 88 (L): 0.163 -0.428 -0.025 0.291 0.712 -0.323 RESID 89 (K): -3.270 -0.017 -1.157 -0.942 -0.074 -0.611 RESID 90 (E): 0.504 -0.143 -0.817 -0.562 -0.994 -0.325 RESID 91 (E): -1.183 -0.131 -0.539 -0.846 -0.732 -0.163 RESID 92 (I): -2.423 -0.285 0.435 -0.709 -1.781 -0.410 RESID 93 (K): -1.738 -0.220 -0.011 -0.053 -0.588 -0.532 RESID 94 (E): -3.382 -0.072 -0.101 -0.461 1.599 -0.432 RESID 95 (M): 1.558 -0.146 -1.579 0.416 0.578 0.319 RESID 96 (H): -0.590 0.386 -0.643 -2.162 0.544 0.034 RESID 97 (G): 1.707 ----- -2.501 0.516 ----- 0.012 RESID 98 (L): -3.423 0.181 -0.296 -0.715 1.814 0.281 RESID 99 (R): -1.135 -0.187 -0.661 -0.034 0.368 -0.405 RESID 100 (I): 1.706 -1.089 -1.972 1.041 0.114 0.052 RESID 101 (F): -0.048 -0.148 0.340 -0.643 -2.522 -0.335 RESID 102 (T): 3.285 0.359 1.448 -1.261 -2.111 0.267 RESID 103 (S): -1.891 0.130 0.081 -1.117 -0.181 0.332 RESID 104 (V): -2.893 -0.074 0.528 0.203 -3.105 -0.232 RESID 105 (P): ----- -0.391 0.190 -0.069 -0.607 ----- RESID 106 (K): 0.288 -0.447 -0.517 0.406 -0.256 0.052 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 75 Average Difference: 0.042 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 84 Average Difference: 0.129 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 79 Average Difference: 0.186 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 79 Average Difference: 0.194 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 74 Average Difference: 0.384 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 75 Average Difference: 0.013 +/- 0.584 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.635 -0.361 RESID 28 (T): C 174.236 174.236 173.807 0.429 RESID 28 (T): CA 61.643 61.643 62.343 -0.700 RESID 28 (T): CB 69.482 69.482 70.720 -1.238 RESID 29 (Q): N 123.443 123.443 122.958 0.485 RESID 29 (Q): HA 4.673 4.673 4.735 -0.062 RESID 29 (Q): C 176.344 176.344 175.307 1.037 RESID 29 (Q): CA 55.783 55.783 54.728 1.055 RESID 29 (Q): CB 31.427 31.427 31.621 -0.194 RESID 29 (Q): H 8.394 8.394 8.505 -0.111 RESID 30 (T): N 114.633 114.633 111.941 2.692 RESID 30 (T): HA 4.389 4.389 4.668 -0.279 RESID 30 (T): C 174.880 174.880 175.198 -0.318 RESID 30 (T): CA 60.544 60.544 59.807 0.737 RESID 30 (T): CB 70.437 70.437 71.442 -1.005 RESID 30 (T): H 9.253 9.253 8.160 1.093 RESID 31 (E): N 120.392 120.392 120.664 -0.272 RESID 31 (E): HA 3.919 3.919 4.152 -0.233 RESID 31 (E): C 179.428 179.428 178.362 1.066 RESID 31 (E): CA 59.539 59.539 59.370 0.169 RESID 31 (E): CB 28.871 28.871 29.409 -0.538 RESID 31 (E): H 8.901 8.901 8.961 -0.060 RESID 32 (G): N 107.333 107.333 109.068 -1.735 RESID 32 (G): C 175.276 175.276 175.699 -0.423 RESID 32 (G): CA 46.973 46.973 46.669 0.304 RESID 32 (G): H 8.551 8.551 8.600 -0.049 RESID 33 (E): N 120.504 120.504 122.918 -2.414 RESID 33 (E): HA 3.578 3.578 3.741 -0.163 RESID 33 (E): C 180.760 180.760 178.841 1.919 RESID 33 (E): CA 59.356 59.356 59.709 -0.353 RESID 33 (E): CB 29.835 29.835 29.693 0.142 RESID 33 (E): H 8.094 8.094 8.261 -0.167 RESID 34 (L): N 121.855 121.855 118.894 2.961 RESID 34 (L): HA 3.812 3.812 4.019 -0.207 RESID 34 (L): C 178.510 178.510 178.969 -0.459 RESID 34 (L): CA 58.122 58.122 57.658 0.464 RESID 34 (L): CB 41.337 41.337 41.459 -0.121 RESID 34 (L): H 8.281 8.281 7.407 0.874 RESID 35 (R): N 121.316 121.316 119.674 1.642 RESID 35 (R): HA 3.934 3.934 3.866 0.068 RESID 35 (R): C 178.409 178.409 178.559 -0.150 RESID 35 (R): CA 59.175 59.175 59.333 -0.158 RESID 35 (R): CB 29.798 29.798 29.915 -0.116 RESID 35 (R): H 8.203 8.203 7.940 0.263 RESID 36 (V): N 118.084 118.084 118.581 -0.497 RESID 36 (V): HA 3.182 3.182 3.632 -0.450 RESID 36 (V): C 177.214 177.214 178.001 -0.787 RESID 36 (V): CA 66.712 66.712 66.739 -0.027 RESID 36 (V): CB 31.040 31.040 31.253 -0.213 RESID 36 (V): H 8.127 8.127 8.423 -0.296 RESID 37 (T): N 115.067 115.067 116.291 -1.224 RESID 37 (T): HA 4.281 4.281 3.940 0.341 RESID 37 (T): C 174.631 174.631 176.955 -2.324 RESID 37 (T): CA 68.220 68.220 66.938 1.282 RESID 37 (T): CB 68.024 68.024 68.403 -0.379 RESID 37 (T): H 7.766 7.766 8.084 -0.318 RESID 38 (Q): N 119.900 119.900 120.235 -0.335 RESID 38 (Q): HA 3.780 3.780 4.090 -0.310 RESID 38 (Q): C 178.410 178.410 178.723 -0.313 RESID 38 (Q): CA 58.951 58.951 58.413 0.538 RESID 38 (Q): CB 27.478 27.478 28.104 -0.626 RESID 38 (Q): H 7.975 7.975 8.195 -0.220 RESID 39 (I): N 119.603 119.603 119.843 -0.240 RESID 39 (I): HA 3.649 3.649 3.798 -0.149 RESID 39 (I): C 178.334 178.334 177.814 0.520 RESID 39 (I): CA 64.519 64.519 64.450 0.069 RESID 39 (I): CB 37.924 37.924 37.789 0.134 RESID 39 (I): H 7.757 7.757 7.810 -0.053 RESID 40 (L): N 117.998 117.998 121.584 -3.586 RESID 40 (L): HA 3.983 3.983 4.070 -0.087 RESID 40 (L): C 178.009 178.009 179.112 -1.103 RESID 40 (L): CA 57.879 57.879 58.681 -0.802 RESID 40 (L): CB 41.708 41.708 41.332 0.376 RESID 40 (L): H 7.950 7.950 8.416 -0.466 RESID 41 (K): N 119.079 119.079 116.246 2.833 RESID 41 (K): HA 3.778 3.778 4.092 -0.314 RESID 41 (K): C 178.645 178.645 177.872 0.773 RESID 41 (K): CA 58.853 58.853 59.101 -0.248 RESID 41 (K): CB 31.973 31.973 32.106 -0.133 RESID 41 (K): H 8.506 8.506 7.778 0.728 RESID 42 (E): N 116.511 116.511 117.371 -0.860 RESID 42 (E): HA 3.902 3.902 4.243 -0.341 RESID 42 (E): C 178.350 178.350 178.244 0.106 RESID 42 (E): CA 58.222 58.222 57.683 0.539 RESID 42 (E): CB 29.245 29.245 30.264 -1.019 RESID 42 (E): H 7.394 7.394 7.531 -0.137 RESID 43 (K): N 116.802 116.802 118.641 -1.839 RESID 43 (K): HA 3.920 3.920 3.959 -0.039 RESID 43 (K): C 175.427 175.427 177.272 -1.845 RESID 43 (K): CA 56.066 56.066 57.057 -0.991 RESID 43 (K): CB 32.406 32.406 32.878 -0.472 RESID 43 (K): H 7.825 7.825 8.249 -0.424 RESID 44 (F): N 117.654 117.654 116.692 0.962 RESID 44 (F): HA 4.814 4.814 5.019 -0.205 RESID 44 (F): C 173.725 173.725 173.910 -0.185 RESID 44 (F): CA 56.062 56.062 55.318 0.744 RESID 44 (F): CB 37.238 37.238 38.118 -0.880 RESID 44 (F): H 8.130 8.130 7.932 0.198 RESID 45 (P): HA 4.459 4.459 4.359 0.100 RESID 45 (P): C 178.342 178.342 177.371 0.971 RESID 45 (P): CA 64.184 64.184 64.301 -0.117 RESID 45 (P): CB 31.655 31.655 31.694 -0.039 RESID 46 (R): N 116.625 116.625 117.008 -0.383 RESID 46 (R): HA 4.288 4.288 4.381 -0.093 RESID 46 (R): C 176.710 176.710 176.737 -0.027 RESID 46 (R): CA 54.969 54.969 55.748 -0.779 RESID 46 (R): CB 29.210 29.210 29.674 -0.464 RESID 46 (R): H 8.710 8.710 8.440 0.270 RESID 47 (A): N 124.605 124.605 122.423 2.182 RESID 47 (A): HA 4.254 4.254 4.407 -0.153 RESID 47 (A): C 178.076 178.076 178.263 -0.187 RESID 47 (A): CA 53.507 53.507 52.728 0.779 RESID 47 (A): CB 18.129 18.129 19.556 -1.427 RESID 47 (A): H 7.738 7.738 7.492 0.246 RESID 48 (T): N 114.737 114.737 112.601 2.136 RESID 48 (T): HA 4.146 4.146 4.373 -0.227 RESID 48 (T): C 175.612 175.612 174.418 1.194 RESID 48 (T): CA 62.417 62.417 61.691 0.726 RESID 48 (T): CB 68.210 68.210 69.820 -1.610 RESID 48 (T): H 8.515 8.515 8.746 -0.231 RESID 49 (A): N 122.515 122.515 123.722 -1.207 RESID 49 (A): HA 4.455 4.455 4.737 -0.282 RESID 49 (A): C 175.168 175.168 174.809 0.359 RESID 49 (A): CA 52.868 52.868 51.589 1.279 RESID 49 (A): CB 21.159 21.159 21.668 -0.509 RESID 49 (A): H 7.431 7.431 7.683 -0.252 RESID 50 (I): N 121.551 121.551 117.277 4.274 RESID 50 (I): HA 4.532 4.532 5.255 -0.723 RESID 50 (I): C 174.140 174.140 174.275 -0.135 RESID 50 (I): CA 61.184 61.184 60.510 0.674 RESID 50 (I): CB 41.809 41.809 40.605 1.204 RESID 50 (I): H 8.130 8.130 8.237 -0.107 RESID 51 (K): N 129.068 129.068 123.982 5.086 RESID 51 (K): HA 4.545 4.545 4.683 -0.138 RESID 51 (K): C 173.919 173.919 173.524 0.395 RESID 51 (K): CA 55.426 55.426 54.847 0.579 RESID 51 (K): CB 35.349 35.349 35.534 -0.185 RESID 51 (K): H 9.165 9.165 8.705 0.460 RESID 52 (V): N 128.257 128.257 121.441 6.816 RESID 52 (V): HA 4.736 4.736 5.211 -0.475 RESID 52 (V): C 174.502 174.502 175.662 -1.160 RESID 52 (V): CA 60.864 60.864 60.431 0.433 RESID 52 (V): CB 33.819 33.819 34.947 -1.127 RESID 52 (V): H 8.504 8.504 8.490 0.014 RESID 53 (T): N 121.708 121.708 119.863 1.845 RESID 53 (T): HA 4.788 4.788 4.702 0.086 RESID 53 (T): C 173.526 173.526 172.931 0.595 RESID 53 (T): CA 60.532 60.532 61.384 -0.852 RESID 53 (T): CB 71.567 71.567 71.956 -0.389 RESID 53 (T): H 8.855 8.855 9.178 -0.323 RESID 54 (D): N 130.748 130.748 127.056 3.692 RESID 54 (D): HA 4.404 4.404 4.517 -0.113 RESID 54 (D): C 176.566 176.566 176.404 0.162 RESID 54 (D): CA 54.463 54.463 54.192 0.271 RESID 54 (D): CB 39.418 39.418 41.489 -2.071 RESID 54 (D): H 11.385 11.385 9.007 2.378 RESID 55 (I): N 123.664 123.664 118.855 4.809 RESID 55 (I): HA 4.652 4.652 4.542 0.110 RESID 55 (I): C 175.057 175.057 175.415 -0.358 RESID 55 (I): CA 61.001 61.001 60.135 0.866 RESID 55 (I): CB 36.276 36.276 38.147 -1.871 RESID 55 (I): H 7.937 7.937 7.658 0.279 RESID 56 (S): N 117.981 117.981 117.322 0.659 RESID 56 (S): HA 4.662 4.662 4.791 -0.129 RESID 56 (S): C 175.119 175.119 175.379 -0.260 RESID 56 (S): CA 56.523 56.523 56.537 -0.014 RESID 56 (S): CB 64.537 64.537 63.396 1.141 RESID 56 (S): H 9.400 9.400 8.640 0.760 RESID 57 (G): N 111.641 111.641 113.506 -1.865 RESID 57 (G): C 175.080 175.080 175.322 -0.242 RESID 57 (G): CA 46.060 46.060 46.460 -0.400 RESID 57 (G): H 8.516 8.516 8.515 0.001 RESID 58 (G): N 106.115 106.115 107.133 -1.018 RESID 58 (G): C 174.502 174.502 174.244 0.258 RESID 58 (G): CA 45.570 45.570 45.096 0.474 RESID 58 (G): H 7.661 7.661 8.295 -0.634 RESID 59 (C): N 114.761 114.761 116.160 -1.399 RESID 59 (C): HA 4.473 4.473 4.539 -0.066 RESID 59 (C): C 175.368 175.368 175.033 0.335 RESID 59 (C): CA 58.541 58.541 59.177 -0.636 RESID 59 (C): CB 27.770 27.770 30.655 -2.885 RESID 59 (C): H 7.020 7.020 7.532 -0.512 RESID 60 (G): N 113.138 113.138 109.827 3.311 RESID 60 (G): C 172.663 172.663 174.225 -1.562 RESID 60 (G): CA 45.436 45.436 45.667 -0.231 RESID 60 (G): H 9.370 9.370 8.390 0.980 RESID 61 (A): N 120.750 120.750 120.794 -0.044 RESID 61 (A): HA 4.216 4.216 4.533 -0.317 RESID 61 (A): C 177.156 177.156 175.924 1.232 RESID 61 (A): CA 52.548 52.548 52.274 0.274 RESID 61 (A): CB 19.803 19.803 20.016 -0.213 RESID 61 (A): H 7.730 7.730 8.106 -0.376 RESID 62 (M): N 114.614 114.614 116.250 -1.636 RESID 62 (M): HA 4.854 4.854 4.727 0.127 RESID 62 (M): C 173.703 173.703 173.859 -0.156 RESID 62 (M): CA 54.507 54.507 55.008 -0.500 RESID 62 (M): CB 36.533 36.533 37.089 -0.556 RESID 62 (M): H 7.077 7.077 7.373 -0.296 RESID 63 (Y): N 118.752 118.752 119.794 -1.042 RESID 63 (Y): HA 5.265 5.265 5.233 0.032 RESID 63 (Y): C 173.969 173.969 174.224 -0.255 RESID 63 (Y): CA 56.523 56.523 56.804 -0.281 RESID 63 (Y): CB 42.229 42.229 43.129 -0.900 RESID 63 (Y): H 7.568 7.568 8.369 -0.801 RESID 64 (E): N 122.144 122.144 122.395 -0.251 RESID 64 (E): HA 5.245 5.245 5.238 0.007 RESID 64 (E): C 175.035 175.035 175.236 -0.201 RESID 64 (E): CA 54.650 54.650 55.205 -0.554 RESID 64 (E): CB 32.466 32.466 32.123 0.343 RESID 64 (E): H 9.509 9.509 9.216 0.293 RESID 65 (I): N 128.373 128.373 127.286 1.087 RESID 65 (I): HA 4.607 4.607 4.970 -0.363 RESID 65 (I): C 173.304 173.304 174.420 -1.116 RESID 65 (I): CA 59.082 59.082 60.271 -1.189 RESID 65 (I): CB 40.172 40.172 41.907 -1.735 RESID 65 (I): H 9.125 9.125 9.311 -0.186 RESID 66 (K): N 126.873 126.873 127.562 -0.689 RESID 66 (K): HA 5.516 5.516 5.278 0.238 RESID 66 (K): C 175.346 175.346 175.221 0.125 RESID 66 (K): CA 54.330 54.330 55.272 -0.941 RESID 66 (K): CB 33.857 33.857 35.003 -1.146 RESID 66 (K): H 8.990 8.990 8.754 0.236 RESID 67 (I): N 121.723 121.723 122.959 -1.236 RESID 67 (I): HA 4.904 4.904 5.213 -0.309 RESID 67 (I): C 172.593 172.593 174.572 -1.979 RESID 67 (I): CA 59.301 59.301 59.259 0.042 RESID 67 (I): CB 41.682 41.682 42.295 -0.613 RESID 67 (I): H 8.292 8.292 8.951 -0.659 RESID 68 (E): N 129.053 129.053 123.909 5.144 RESID 68 (E): HA 5.271 5.271 5.221 0.050 RESID 68 (E): C 175.745 175.745 174.461 1.284 RESID 68 (E): CA 53.325 53.325 55.973 -2.648 RESID 68 (E): CB 32.772 32.772 33.510 -0.737 RESID 68 (E): H 8.577 8.577 8.619 -0.042 RESID 69 (S): N 115.327 115.327 119.763 -4.436 RESID 69 (S): HA 4.672 4.672 4.823 -0.151 RESID 69 (S): C 175.271 175.271 174.331 0.940 RESID 69 (S): CA 57.391 57.391 56.610 0.781 RESID 69 (S): CB 62.943 62.943 64.753 -1.810 RESID 69 (S): H 8.743 8.743 9.061 -0.318 RESID 70 (E): N 129.533 129.533 127.165 2.368 RESID 70 (E): HA 4.055 4.055 4.041 0.014 RESID 70 (E): C 177.987 177.987 178.079 -0.092 RESID 70 (E): CA 58.657 58.657 60.052 -1.395 RESID 70 (E): CB 29.161 29.161 29.811 -0.651 RESID 70 (E): H 9.744 9.744 9.207 0.537 RESID 71 (E): N 119.504 119.504 118.242 1.262 RESID 71 (E): HA 3.932 3.932 4.130 -0.198 RESID 71 (E): C 176.098 176.098 178.513 -2.415 RESID 71 (E): CA 57.939 57.939 58.553 -0.614 RESID 71 (E): CB 28.561 28.561 28.793 -0.232 RESID 71 (E): H 8.999 8.999 7.754 1.245 RESID 72 (F): N 115.889 115.889 119.157 -3.268 RESID 72 (F): HA 4.529 4.529 4.646 -0.117 RESID 72 (F): C 175.140 175.140 176.817 -1.677 RESID 72 (F): CA 55.493 55.493 57.732 -2.239 RESID 72 (F): CB 37.633 37.633 38.595 -0.962 RESID 72 (F): H 6.983 6.983 7.970 -0.987 RESID 73 (K): N 120.336 120.336 119.769 0.567 RESID 73 (K): HA 3.900 3.900 4.136 -0.236 RESID 73 (K): C 176.137 176.137 177.927 -1.790 RESID 73 (K): CA 58.442 58.442 59.098 -0.656 RESID 73 (K): CB 32.609 32.609 31.919 0.690 RESID 73 (K): H 7.501 7.501 7.502 -0.001 RESID 74 (E): N 115.890 115.890 120.071 -4.181 RESID 74 (E): HA 3.904 3.904 4.419 -0.515 RESID 74 (E): C 175.048 175.048 175.775 -0.727 RESID 74 (E): CA 57.117 57.117 56.088 1.029 RESID 74 (E): CB 27.154 27.154 28.086 -0.932 RESID 74 (E): H 8.745 8.745 8.511 0.234 RESID 75 (K): N 117.415 117.415 120.570 -3.155 RESID 75 (K): HA 4.612 4.612 4.534 0.078 RESID 75 (K): C 176.881 176.881 175.036 1.845 RESID 75 (K): CA 53.781 53.781 54.849 -1.068 RESID 75 (K): CB 34.664 34.664 34.992 -0.328 RESID 75 (K): H 7.440 7.440 7.685 -0.245 RESID 76 (R): N 122.653 122.653 121.708 0.945 RESID 76 (R): HA 4.347 4.347 4.234 0.113 RESID 76 (R): C 178.209 178.209 177.814 0.395 RESID 76 (R): CA 55.381 55.381 56.165 -0.784 RESID 76 (R): CB 30.540 30.540 30.780 -0.240 RESID 76 (R): H 8.792 8.792 8.625 0.167 RESID 77 (T): HA 3.819 3.819 3.725 0.094 RESID 77 (T): C 175.434 175.434 176.768 -1.334 RESID 77 (T): CA 67.427 67.427 66.975 0.452 RESID 77 (T): CB 67.981 67.981 68.278 -0.297 RESID 78 (V): N 116.135 116.135 121.198 -5.063 RESID 78 (V): HA 3.607 3.607 3.816 -0.209 RESID 78 (V): C 177.854 177.854 177.572 0.282 RESID 78 (V): CA 65.341 65.341 65.905 -0.564 RESID 78 (V): CB 30.773 30.773 31.600 -0.827 RESID 78 (V): H 8.291 8.291 8.157 0.134 RESID 79 (Q): N 119.013 119.013 117.797 1.216 RESID 79 (Q): HA 4.107 4.107 4.163 -0.056 RESID 79 (Q): C 178.535 178.535 178.603 -0.068 RESID 79 (Q): CA 58.076 58.076 59.118 -1.042 RESID 79 (Q): CB 29.176 29.176 28.576 0.600 RESID 79 (Q): H 6.710 6.710 8.255 -1.545 RESID 80 (Q): N 119.825 119.825 119.888 -0.063 RESID 80 (Q): HA 3.954 3.954 4.123 -0.169 RESID 80 (Q): C 177.940 177.940 178.524 -0.584 RESID 80 (Q): CA 58.465 58.465 59.113 -0.648 RESID 80 (Q): CB 26.975 26.975 28.593 -1.617 RESID 80 (Q): H 7.939 7.939 8.401 -0.462 RESID 81 (H): N 116.655 116.655 118.630 -1.975 RESID 81 (H): HA 3.951 3.951 4.036 -0.085 RESID 81 (H): C 177.811 177.811 177.676 0.135 RESID 81 (H): CA 58.762 58.762 58.362 0.400 RESID 81 (H): CB 30.169 30.169 29.798 0.371 RESID 81 (H): H 8.306 8.306 7.875 0.431 RESID 82 (Q): N 119.582 119.582 118.994 0.588 RESID 82 (Q): HA 4.091 4.091 4.025 0.066 RESID 82 (Q): C 178.018 178.018 178.217 -0.199 RESID 82 (Q): CA 58.932 58.932 58.808 0.124 RESID 82 (Q): CB 27.469 27.469 28.078 -0.609 RESID 82 (Q): H 7.934 7.934 8.220 -0.286 RESID 83 (M): N 117.992 117.992 117.412 0.580 RESID 83 (M): HA 4.064 4.064 4.281 -0.217 RESID 83 (M): C 179.230 179.230 178.915 0.315 RESID 83 (M): CA 59.465 59.465 59.549 -0.084 RESID 83 (M): CB 34.026 34.026 32.821 1.205 RESID 83 (M): H 7.928 7.928 7.808 0.120 RESID 84 (V): N 120.650 120.650 118.990 1.660 RESID 84 (V): HA 3.580 3.580 4.065 -0.485 RESID 84 (V): C 176.333 176.333 177.789 -1.456 RESID 84 (V): CA 66.895 66.895 65.553 1.342 RESID 84 (V): CB 31.189 31.189 30.812 0.377 RESID 84 (V): H 7.444 7.444 7.824 -0.380 RESID 85 (N): N 117.636 117.636 118.609 -0.973 RESID 85 (N): HA 4.060 4.060 4.447 -0.387 RESID 85 (N): C 178.004 178.004 177.463 0.541 RESID 85 (N): CA 56.797 56.797 56.604 0.193 RESID 85 (N): CB 38.563 38.563 38.871 -0.308 RESID 85 (N): H 8.354 8.354 8.026 0.328 RESID 86 (Q): N 116.916 116.916 118.540 -1.624 RESID 86 (Q): HA 3.842 3.842 4.126 -0.284 RESID 86 (Q): C 178.163 178.163 177.827 0.336 RESID 86 (Q): CA 58.442 58.442 57.684 0.758 RESID 86 (Q): CB 27.820 27.820 28.220 -0.400 RESID 86 (Q): H 8.524 8.524 8.328 0.196 RESID 87 (A): N 120.266 120.266 120.724 -0.458 RESID 87 (A): HA 3.984 3.984 4.119 -0.135 RESID 87 (A): C 178.159 178.159 178.579 -0.420 RESID 87 (A): CA 54.238 54.238 55.053 -0.815 RESID 87 (A): CB 18.578 18.578 18.994 -0.416 RESID 87 (A): H 7.484 7.484 7.663 -0.179 RESID 88 (L): N 113.307 113.307 112.370 0.937 RESID 88 (L): HA 4.354 4.354 4.785 -0.431 RESID 88 (L): C 177.310 177.310 177.069 0.241 RESID 88 (L): CA 54.113 54.113 53.757 0.356 RESID 88 (L): CB 42.346 42.346 40.964 1.382 RESID 88 (L): H 7.196 7.196 7.511 -0.315 RESID 89 (K): N 120.127 120.127 123.093 -2.966 RESID 89 (K): HA 3.966 3.966 4.146 -0.180 RESID 89 (K): C 177.161 177.161 178.089 -0.928 RESID 89 (K): CA 59.402 59.402 60.013 -0.611 RESID 89 (K): CB 32.105 32.105 32.154 -0.049 RESID 89 (K): H 7.338 7.338 7.651 -0.313 RESID 90 (E): N 115.917 115.917 117.440 -1.523 RESID 90 (E): HA 4.092 4.092 4.187 -0.095 RESID 90 (E): C 176.879 176.879 178.131 -1.252 RESID 90 (E): CA 57.387 57.387 58.466 -1.079 RESID 90 (E): CB 28.809 28.809 29.580 -0.771 RESID 90 (E): H 8.240 8.240 8.521 -0.281 RESID 91 (E): N 118.001 118.001 118.549 -0.548 RESID 91 (E): HA 4.203 4.203 4.275 -0.072 RESID 91 (E): C 176.544 176.544 176.995 -0.451 RESID 91 (E): CA 56.723 56.723 57.822 -1.099 RESID 91 (E): CB 30.720 30.720 30.776 -0.056 RESID 91 (E): H 7.640 7.640 7.716 -0.076 RESID 92 (I): N 118.184 118.184 119.514 -1.330 RESID 92 (I): HA 4.092 4.092 4.335 -0.243 RESID 92 (I): C 175.564 175.564 175.280 0.284 RESID 92 (I): CA 59.988 59.988 60.578 -0.590 RESID 92 (I): CB 37.540 37.540 39.942 -2.402 RESID 92 (I): H 7.903 7.903 8.385 -0.482 RESID 93 (K): N 122.921 122.921 125.289 -2.368 RESID 93 (K): HA 4.089 4.089 4.396 -0.307 RESID 93 (K): C 177.055 177.055 176.707 0.348 RESID 93 (K): CA 57.726 57.726 57.651 0.075 RESID 93 (K): CB 32.115 32.115 33.117 -1.002 RESID 93 (K): H 8.047 8.047 8.728 -0.681 RESID 94 (E): N 117.376 117.376 120.596 -3.220 RESID 94 (E): HA 4.295 4.295 4.454 -0.159 RESID 94 (E): C 175.931 175.931 176.585 -0.654 RESID 94 (E): CA 55.335 55.335 55.899 -0.564 RESID 94 (E): CB 29.133 29.133 27.757 1.376 RESID 94 (E): H 7.884 7.884 8.595 -0.711 RESID 95 (M): N 120.642 120.642 119.887 0.755 RESID 95 (M): HA 4.275 4.275 4.343 -0.068 RESID 95 (M): C 176.100 176.100 177.489 -1.389 RESID 95 (M): CA 56.024 56.024 56.455 -0.431 RESID 95 (M): CB 32.118 32.118 31.932 0.186 RESID 95 (M): H 8.080 8.080 7.832 0.248 RESID 96 (H): N 119.198 119.198 118.306 0.892 RESID 96 (H): HA 4.641 4.641 4.342 0.299 RESID 96 (H): C 175.568 175.568 176.200 -0.632 RESID 96 (H): CA 56.415 56.415 57.824 -1.409 RESID 96 (H): CB 30.204 30.204 29.707 0.497 RESID 96 (H): H 8.441 8.441 8.289 0.152 RESID 97 (G): N 107.376 107.376 106.323 1.053 RESID 97 (G): C 171.839 171.839 173.661 -1.822 RESID 97 (G): CA 45.353 45.353 45.108 0.245 RESID 97 (G): H 7.835 7.835 8.227 -0.392 RESID 98 (L): N 117.924 117.924 120.702 -2.778 RESID 98 (L): HA 5.040 5.040 4.970 0.070 RESID 98 (L): C 176.180 176.180 176.287 -0.107 RESID 98 (L): CA 53.515 53.515 54.123 -0.608 RESID 98 (L): CB 44.480 44.480 42.909 1.571 RESID 98 (L): H 7.678 7.678 7.053 0.625 RESID 99 (R): N 125.090 125.090 125.475 -0.385 RESID 99 (R): HA 4.374 4.374 4.416 -0.042 RESID 99 (R): C 173.637 173.637 174.043 -0.406 RESID 99 (R): CA 54.832 54.832 54.732 0.100 RESID 99 (R): CB 31.324 31.324 31.060 0.264 RESID 99 (R): H 8.672 8.672 9.089 -0.417 RESID 100 (I): N 125.119 125.119 123.892 1.227 RESID 100 (I): HA 4.205 4.205 5.073 -0.868 RESID 100 (I): C 173.489 173.489 175.137 -1.648 RESID 100 (I): CA 60.909 60.909 59.482 1.427 RESID 100 (I): CB 39.953 39.953 39.927 0.026 RESID 100 (I): H 8.063 8.063 8.030 0.033 RESID 101 (F): N 125.171 125.171 126.420 -1.249 RESID 101 (F): HA 4.717 4.717 4.930 -0.213 RESID 101 (F): C 174.791 174.791 174.671 0.120 RESID 101 (F): CA 56.432 56.432 56.604 -0.172 RESID 101 (F): CB 40.118 40.118 40.469 -0.351 RESID 101 (F): H 8.984 8.984 9.319 -0.335 RESID 102 (T): N 115.901 115.901 114.739 1.162 RESID 102 (T): HA 5.122 5.122 5.283 -0.161 RESID 102 (T): C 174.236 174.236 174.139 0.097 RESID 102 (T): CA 58.625 58.625 59.820 -1.195 RESID 102 (T): CB 69.201 69.201 69.907 -0.706 RESID 102 (T): H 8.503 8.503 8.285 0.218 RESID 103 (S): N 112.894 112.894 115.169 -2.275 RESID 103 (S): HA 4.650 4.650 4.619 0.031 RESID 103 (S): C 172.161 172.161 171.964 0.197 RESID 103 (S): CA 56.980 56.980 57.459 -0.478 RESID 103 (S): CB 65.058 65.058 64.851 0.207 RESID 103 (S): H 8.271 8.271 8.205 0.066 RESID 104 (V): N 117.941 117.941 120.374 -2.433 RESID 104 (V): HA 4.655 4.655 4.673 -0.018 RESID 104 (V): C 174.270 174.270 173.570 0.700 RESID 104 (V): CA 58.442 58.442 58.679 -0.237 RESID 104 (V): CB 32.695 32.695 35.679 -2.984 RESID 104 (V): H 8.219 8.219 8.387 -0.168 RESID 105 (P): HA 4.251 4.251 4.626 -0.375 RESID 105 (P): C 176.123 176.123 175.811 0.312 RESID 105 (P): CA 62.783 62.783 62.680 0.103 RESID 105 (P): CB 31.632 31.632 31.980 -0.348 RESID 106 (K): N 123.090 123.090 124.342 -1.252 RESID 106 (K): HA 4.135 4.135 4.510 -0.375 RESID 106 (K): C 175.457 175.457 176.238 -0.781 RESID 106 (K): CA 56.133 56.133 55.914 0.219 RESID 106 (K): CB 32.573 32.573 33.608 -1.035 RESID 106 (K): H 8.446 8.446 8.435 0.011 N HA C CA CB H RESID 29 (Q): 0.485 -0.062 1.037 1.055 -0.194 -0.111 RESID 30 (T): 2.692 -0.279 -0.318 0.737 -1.005 1.093 RESID 31 (E): -0.272 -0.233 1.066 0.169 -0.538 -0.060 RESID 32 (G): -1.735 ----- -0.423 0.304 ----- -0.049 RESID 33 (E): -2.414 -0.163 1.919 -0.353 0.142 -0.167 RESID 34 (L): 2.961 -0.207 -0.459 0.464 -0.121 0.874 RESID 35 (R): 1.642 0.068 -0.150 -0.158 -0.116 0.263 RESID 36 (V): -0.497 -0.450 -0.787 -0.027 -0.213 -0.296 RESID 37 (T): -1.224 0.341 -2.324 1.282 -0.379 -0.318 RESID 38 (Q): -0.335 -0.310 -0.313 0.538 -0.626 -0.220 RESID 39 (I): -0.240 -0.149 0.520 0.069 0.134 -0.053 RESID 40 (L): -3.586 -0.087 -1.103 -0.802 0.376 -0.466 RESID 41 (K): 2.833 -0.314 0.773 -0.248 -0.133 0.728 RESID 42 (E): -0.860 -0.341 0.106 0.539 -1.019 -0.137 RESID 43 (K): -1.839 -0.039 -1.845 -0.991 -0.472 -0.424 RESID 44 (F): 0.962 -0.205 -0.185 0.744 -0.880 0.198 RESID 45 (P): ----- 0.100 0.971 -0.117 -0.039 ----- RESID 46 (R): -0.383 -0.093 -0.027 -0.779 -0.464 0.270 RESID 47 (A): 2.182 -0.153 -0.187 0.779 -1.427 0.246 RESID 48 (T): 2.136 -0.227 1.194 0.726 -1.610 -0.231 RESID 49 (A): -1.207 -0.282 0.359 1.279 -0.509 -0.252 RESID 50 (I): 4.274 -0.723 -0.135 0.674 1.204 -0.107 RESID 51 (K): 5.086 -0.138 0.395 0.579 -0.185 0.460 RESID 52 (V): 6.816 -0.475 -1.160 0.433 -1.127 0.014 RESID 53 (T): 1.845 0.086 0.595 -0.852 -0.389 -0.323 RESID 54 (D): 3.692 -0.113 0.162 0.271 -2.071 2.378 RESID 55 (I): 4.809 0.110 -0.358 0.866 -1.871 0.279 RESID 56 (S): 0.659 -0.129 -0.260 -0.014 1.141 0.760 RESID 57 (G): -1.865 ----- -0.242 -0.400 ----- 0.001 RESID 58 (G): -1.018 ----- 0.258 0.474 ----- -0.634 RESID 59 (C): -1.399 -0.066 0.335 -0.636 -2.885 -0.512 RESID 60 (G): 3.311 ----- -1.562 -0.231 ----- 0.980 RESID 61 (A): -0.044 -0.317 1.232 0.274 -0.213 -0.376 RESID 62 (M): -1.636 0.127 -0.156 -0.500 -0.556 -0.296 RESID 63 (Y): -1.042 0.032 -0.255 -0.281 -0.900 -0.801 RESID 64 (E): -0.251 0.007 -0.201 -0.554 0.343 0.293 RESID 65 (I): 1.087 -0.363 -1.116 -1.189 -1.735 -0.186 RESID 66 (K): -0.689 0.238 0.125 -0.941 -1.146 0.236 RESID 67 (I): -1.236 -0.309 -1.979 0.042 -0.613 -0.659 RESID 68 (E): 5.144 0.050 1.284 -2.648 -0.737 -0.042 RESID 69 (S): -4.436 -0.151 0.940 0.781 -1.810 -0.318 RESID 70 (E): 2.368 0.014 -0.092 -1.395 -0.651 0.537 RESID 71 (E): 1.262 -0.198 -2.415 -0.614 -0.232 1.245 RESID 72 (F): -3.268 -0.117 -1.677 -2.239 -0.962 -0.987 RESID 73 (K): 0.567 -0.236 -1.790 -0.656 0.690 -0.001 RESID 74 (E): -4.181 -0.515 -0.727 1.029 -0.932 0.234 RESID 75 (K): -3.155 0.078 1.845 -1.068 -0.328 -0.245 RESID 76 (R): 0.945 0.113 0.395 -0.784 -0.240 0.167 RESID 77 (T): ----- 0.094 -1.334 0.452 -0.297 ----- RESID 78 (V): -5.063 -0.209 0.282 -0.564 -0.827 0.134 RESID 79 (Q): 1.216 -0.056 -0.068 -1.042 0.600 -1.545 RESID 80 (Q): -0.063 -0.169 -0.584 -0.648 -1.617 -0.462 RESID 81 (H): -1.975 -0.085 0.135 0.400 0.371 0.431 RESID 82 (Q): 0.588 0.066 -0.199 0.124 -0.609 -0.286 RESID 83 (M): 0.580 -0.217 0.315 -0.084 1.205 0.120 RESID 84 (V): 1.660 -0.485 -1.456 1.342 0.377 -0.380 RESID 85 (N): -0.973 -0.387 0.541 0.193 -0.308 0.328 RESID 86 (Q): -1.624 -0.284 0.336 0.758 -0.400 0.196 RESID 87 (A): -0.458 -0.135 -0.420 -0.815 -0.416 -0.179 RESID 88 (L): 0.937 -0.431 0.241 0.356 1.382 -0.315 RESID 89 (K): -2.966 -0.180 -0.928 -0.611 -0.049 -0.313 RESID 90 (E): -1.523 -0.095 -1.252 -1.079 -0.771 -0.281 RESID 91 (E): -0.548 -0.072 -0.451 -1.099 -0.056 -0.076 RESID 92 (I): -1.330 -0.243 0.284 -0.590 -2.402 -0.482 RESID 93 (K): -2.368 -0.307 0.348 0.075 -1.002 -0.681 RESID 94 (E): -3.220 -0.159 -0.654 -0.564 1.376 -0.711 RESID 95 (M): 0.755 -0.068 -1.389 -0.431 0.186 0.248 RESID 96 (H): 0.892 0.299 -0.632 -1.409 0.497 0.152 RESID 97 (G): 1.053 ----- -1.822 0.245 ----- -0.392 RESID 98 (L): -2.778 0.070 -0.107 -0.608 1.571 0.625 RESID 99 (R): -0.385 -0.042 -0.406 0.100 0.264 -0.417 RESID 100 (I): 1.227 -0.868 -1.648 1.427 0.026 0.033 RESID 101 (F): -1.249 -0.213 0.120 -0.172 -0.351 -0.335 RESID 102 (T): 1.162 -0.161 0.097 -1.195 -0.706 0.218 RESID 103 (S): -2.275 0.031 0.197 -0.478 0.207 0.066 RESID 104 (V): -2.433 -0.018 0.700 -0.237 -2.984 -0.168 RESID 105 (P): ----- -0.375 0.312 0.103 -0.348 ----- RESID 106 (K): -1.252 -0.375 -0.781 0.219 -1.035 0.011 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 75 Average Difference: 0.046 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 84 Average Difference: 0.137 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 79 Average Difference: 0.209 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 0.798 ppm Count: 79 Average Difference: 0.138 +/- 0.791 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 74 Average Difference: 0.441 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 75 Average Difference: 0.020 +/- 0.546 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.540 -0.266 RESID 28 (T): C 174.236 174.236 173.741 0.495 RESID 28 (T): CA 61.643 61.643 62.268 -0.625 RESID 28 (T): CB 69.482 69.482 69.774 -0.292 RESID 29 (Q): N 123.443 123.443 119.723 3.720 RESID 29 (Q): HA 4.673 4.673 4.630 0.043 RESID 29 (Q): C 176.344 176.344 174.661 1.683 RESID 29 (Q): CA 55.783 55.783 55.572 0.211 RESID 29 (Q): CB 31.427 31.427 32.231 -0.804 RESID 29 (Q): H 8.394 8.394 8.427 -0.033 RESID 30 (T): N 114.633 114.633 111.578 3.055 RESID 30 (T): HA 4.389 4.389 4.682 -0.293 RESID 30 (T): C 174.880 174.880 175.668 -0.788 RESID 30 (T): CA 60.544 60.544 60.246 0.298 RESID 30 (T): CB 70.437 70.437 70.699 -0.262 RESID 30 (T): H 9.253 9.253 8.267 0.986 RESID 31 (E): N 120.392 120.392 121.149 -0.757 RESID 31 (E): HA 3.919 3.919 4.174 -0.255 RESID 31 (E): C 179.428 179.428 178.440 0.988 RESID 31 (E): CA 59.539 59.539 59.062 0.477 RESID 31 (E): CB 28.871 28.871 29.364 -0.493 RESID 31 (E): H 8.901 8.901 8.974 -0.073 RESID 32 (G): N 107.333 107.333 108.653 -1.320 RESID 32 (G): C 175.276 175.276 175.681 -0.405 RESID 32 (G): CA 46.973 46.973 46.463 0.510 RESID 32 (G): H 8.551 8.551 8.577 -0.026 RESID 33 (E): N 120.504 120.504 122.304 -1.800 RESID 33 (E): HA 3.578 3.578 3.874 -0.296 RESID 33 (E): C 180.760 180.760 178.829 1.931 RESID 33 (E): CA 59.356 59.356 60.096 -0.740 RESID 33 (E): CB 29.835 29.835 29.870 -0.036 RESID 33 (E): H 8.094 8.094 8.484 -0.390 RESID 34 (L): N 121.855 121.855 118.547 3.308 RESID 34 (L): HA 3.812 3.812 4.081 -0.269 RESID 34 (L): C 178.510 178.510 179.191 -0.681 RESID 34 (L): CA 58.122 58.122 57.648 0.474 RESID 34 (L): CB 41.337 41.337 41.456 -0.119 RESID 34 (L): H 8.281 8.281 7.436 0.845 RESID 35 (R): N 121.316 121.316 119.714 1.602 RESID 35 (R): HA 3.934 3.934 3.978 -0.044 RESID 35 (R): C 178.409 178.409 178.743 -0.334 RESID 35 (R): CA 59.175 59.175 59.160 0.015 RESID 35 (R): CB 29.798 29.798 29.859 -0.061 RESID 35 (R): H 8.203 8.203 7.534 0.669 RESID 36 (V): N 118.084 118.084 118.422 -0.338 RESID 36 (V): HA 3.182 3.182 3.598 -0.416 RESID 36 (V): C 177.214 177.214 177.603 -0.389 RESID 36 (V): CA 66.712 66.712 66.469 0.243 RESID 36 (V): CB 31.040 31.040 31.506 -0.466 RESID 36 (V): H 8.127 8.127 8.504 -0.377 RESID 37 (T): N 115.067 115.067 116.390 -1.323 RESID 37 (T): HA 4.281 4.281 3.944 0.337 RESID 37 (T): C 174.631 174.631 176.968 -2.337 RESID 37 (T): CA 68.220 68.220 66.864 1.356 RESID 37 (T): CB 68.024 68.024 68.349 -0.325 RESID 37 (T): H 7.766 7.766 7.934 -0.168 RESID 38 (Q): N 119.900 119.900 119.884 0.016 RESID 38 (Q): HA 3.780 3.780 4.126 -0.346 RESID 38 (Q): C 178.410 178.410 178.696 -0.286 RESID 38 (Q): CA 58.951 58.951 58.315 0.636 RESID 38 (Q): CB 27.478 27.478 28.016 -0.538 RESID 38 (Q): H 7.975 7.975 8.111 -0.136 RESID 39 (I): N 119.603 119.603 119.237 0.366 RESID 39 (I): HA 3.649 3.649 3.913 -0.264 RESID 39 (I): C 178.334 178.334 178.095 0.239 RESID 39 (I): CA 64.519 64.519 63.675 0.844 RESID 39 (I): CB 37.924 37.924 37.989 -0.065 RESID 39 (I): H 7.757 7.757 7.385 0.372 RESID 40 (L): N 117.998 117.998 121.709 -3.711 RESID 40 (L): HA 3.983 3.983 3.970 0.013 RESID 40 (L): C 178.009 178.009 179.031 -1.022 RESID 40 (L): CA 57.879 57.879 58.597 -0.718 RESID 40 (L): CB 41.708 41.708 41.345 0.363 RESID 40 (L): H 7.950 7.950 8.209 -0.259 RESID 41 (K): N 119.079 119.079 116.967 2.112 RESID 41 (K): HA 3.778 3.778 4.026 -0.248 RESID 41 (K): C 178.645 178.645 177.916 0.729 RESID 41 (K): CA 58.853 58.853 59.406 -0.553 RESID 41 (K): CB 31.973 31.973 32.136 -0.164 RESID 41 (K): H 8.506 8.506 7.669 0.837 RESID 42 (E): N 116.511 116.511 116.944 -0.433 RESID 42 (E): HA 3.902 3.902 4.194 -0.292 RESID 42 (E): C 178.350 178.350 178.481 -0.131 RESID 42 (E): CA 58.222 58.222 57.766 0.456 RESID 42 (E): CB 29.245 29.245 30.052 -0.807 RESID 42 (E): H 7.394 7.394 7.521 -0.127 RESID 43 (K): N 116.802 116.802 118.227 -1.425 RESID 43 (K): HA 3.920 3.920 3.907 0.013 RESID 43 (K): C 175.427 175.427 176.963 -1.536 RESID 43 (K): CA 56.066 56.066 57.004 -0.938 RESID 43 (K): CB 32.406 32.406 32.848 -0.442 RESID 43 (K): H 7.825 7.825 7.797 0.028 RESID 44 (F): N 117.654 117.654 116.326 1.328 RESID 44 (F): HA 4.814 4.814 5.009 -0.195 RESID 44 (F): C 173.725 173.725 174.044 -0.319 RESID 44 (F): CA 56.062 56.062 55.041 1.022 RESID 44 (F): CB 37.238 37.238 38.376 -1.138 RESID 44 (F): H 8.130 8.130 7.856 0.274 RESID 45 (P): HA 4.459 4.459 4.410 0.049 RESID 45 (P): C 178.342 178.342 177.350 0.992 RESID 45 (P): CA 64.184 64.184 64.047 0.137 RESID 45 (P): CB 31.655 31.655 31.866 -0.211 RESID 46 (R): N 116.625 116.625 118.002 -1.377 RESID 46 (R): HA 4.288 4.288 4.284 0.004 RESID 46 (R): C 176.710 176.710 175.847 0.863 RESID 46 (R): CA 54.969 54.969 56.196 -1.227 RESID 46 (R): CB 29.210 29.210 30.007 -0.797 RESID 46 (R): H 8.710 8.710 8.486 0.224 RESID 47 (A): N 124.605 124.605 121.771 2.834 RESID 47 (A): HA 4.254 4.254 4.493 -0.239 RESID 47 (A): C 178.076 178.076 177.961 0.115 RESID 47 (A): CA 53.507 53.507 52.186 1.321 RESID 47 (A): CB 18.129 18.129 19.773 -1.644 RESID 47 (A): H 7.738 7.738 7.405 0.333 RESID 48 (T): N 114.737 114.737 111.729 3.008 RESID 48 (T): HA 4.146 4.146 4.415 -0.269 RESID 48 (T): C 175.612 175.612 174.620 0.992 RESID 48 (T): CA 62.417 62.417 61.644 0.773 RESID 48 (T): CB 68.210 68.210 70.612 -2.401 RESID 48 (T): H 8.515 8.515 8.835 -0.320 RESID 49 (A): N 122.515 122.515 124.285 -1.770 RESID 49 (A): HA 4.455 4.455 4.803 -0.348 RESID 49 (A): C 175.168 175.168 174.958 0.210 RESID 49 (A): CA 52.868 52.868 51.141 1.727 RESID 49 (A): CB 21.159 21.159 21.472 -0.313 RESID 49 (A): H 7.431 7.431 7.791 -0.360 RESID 50 (I): N 121.551 121.551 117.030 4.521 RESID 50 (I): HA 4.532 4.532 5.277 -0.745 RESID 50 (I): C 174.140 174.140 174.375 -0.235 RESID 50 (I): CA 61.184 61.184 60.303 0.881 RESID 50 (I): CB 41.809 41.809 40.924 0.885 RESID 50 (I): H 8.130 8.130 8.409 -0.279 RESID 51 (K): N 129.068 129.068 125.561 3.507 RESID 51 (K): HA 4.545 4.545 4.803 -0.258 RESID 51 (K): C 173.919 173.919 173.759 0.160 RESID 51 (K): CA 55.426 55.426 54.772 0.654 RESID 51 (K): CB 35.349 35.349 35.989 -0.640 RESID 51 (K): H 9.165 9.165 8.865 0.300 RESID 52 (V): N 128.257 128.257 121.650 6.607 RESID 52 (V): HA 4.736 4.736 5.262 -0.526 RESID 52 (V): C 174.502 174.502 175.599 -1.097 RESID 52 (V): CA 60.864 60.864 60.636 0.228 RESID 52 (V): CB 33.819 33.819 35.671 -1.852 RESID 52 (V): H 8.504 8.504 8.411 0.093 RESID 53 (T): N 121.708 121.708 120.542 1.166 RESID 53 (T): HA 4.788 4.788 4.729 0.059 RESID 53 (T): C 173.526 173.526 173.082 0.444 RESID 53 (T): CA 60.532 60.532 61.657 -1.125 RESID 53 (T): CB 71.567 71.567 72.395 -0.828 RESID 53 (T): H 8.855 8.855 8.954 -0.099 RESID 54 (D): N 130.748 130.748 126.556 4.192 RESID 54 (D): HA 4.404 4.404 4.488 -0.084 RESID 54 (D): C 176.566 176.566 176.337 0.229 RESID 54 (D): CA 54.463 54.463 54.099 0.364 RESID 54 (D): CB 39.418 39.418 41.078 -1.660 RESID 54 (D): H 11.385 11.385 8.921 2.464 RESID 55 (I): N 123.664 123.664 119.764 3.900 RESID 55 (I): HA 4.652 4.652 4.506 0.145 RESID 55 (I): C 175.057 175.057 175.205 -0.148 RESID 55 (I): CA 61.001 61.001 59.890 1.111 RESID 55 (I): CB 36.276 36.276 37.808 -1.532 RESID 55 (I): H 7.937 7.937 7.773 0.164 RESID 56 (S): N 117.981 117.981 117.722 0.259 RESID 56 (S): HA 4.662 4.662 4.559 0.103 RESID 56 (S): C 175.119 175.119 175.593 -0.474 RESID 56 (S): CA 56.523 56.523 57.267 -0.744 RESID 56 (S): CB 64.537 64.537 64.088 0.449 RESID 56 (S): H 9.400 9.400 8.333 1.067 RESID 57 (G): N 111.641 111.641 111.176 0.465 RESID 57 (G): C 175.080 175.080 174.982 0.098 RESID 57 (G): CA 46.060 46.060 45.936 0.124 RESID 57 (G): H 8.516 8.516 8.517 -0.001 RESID 58 (G): N 106.115 106.115 106.552 -0.437 RESID 58 (G): C 174.502 174.502 173.445 1.057 RESID 58 (G): CA 45.570 45.570 45.126 0.445 RESID 58 (G): H 7.661 7.661 7.981 -0.320 RESID 59 (C): N 114.761 114.761 118.836 -4.075 RESID 59 (C): HA 4.473 4.473 4.655 -0.182 RESID 59 (C): C 175.368 175.368 175.147 0.221 RESID 59 (C): CA 58.541 58.541 58.925 -0.384 RESID 59 (C): CB 27.770 27.770 30.432 -2.662 RESID 59 (C): H 7.020 7.020 7.657 -0.637 RESID 60 (G): N 113.138 113.138 109.999 3.139 RESID 60 (G): C 172.663 172.663 174.600 -1.937 RESID 60 (G): CA 45.436 45.436 45.950 -0.514 RESID 60 (G): H 9.370 9.370 8.337 1.033 RESID 61 (A): N 120.750 120.750 121.241 -0.491 RESID 61 (A): HA 4.216 4.216 4.277 -0.061 RESID 61 (A): C 177.156 177.156 176.897 0.259 RESID 61 (A): CA 52.548 52.548 53.507 -0.959 RESID 61 (A): CB 19.803 19.803 19.691 0.112 RESID 61 (A): H 7.730 7.730 7.812 -0.082 RESID 62 (M): N 114.614 114.614 116.760 -2.146 RESID 62 (M): HA 4.854 4.854 4.655 0.199 RESID 62 (M): C 173.703 173.703 174.436 -0.733 RESID 62 (M): CA 54.507 54.507 54.659 -0.152 RESID 62 (M): CB 36.533 36.533 35.075 1.458 RESID 62 (M): H 7.077 7.077 7.476 -0.399 RESID 63 (Y): N 118.752 118.752 120.125 -1.373 RESID 63 (Y): HA 5.265 5.265 5.258 0.007 RESID 63 (Y): C 173.969 173.969 174.747 -0.778 RESID 63 (Y): CA 56.523 56.523 56.746 -0.223 RESID 63 (Y): CB 42.229 42.229 42.943 -0.714 RESID 63 (Y): H 7.568 7.568 8.374 -0.806 RESID 64 (E): N 122.144 122.144 121.856 0.288 RESID 64 (E): HA 5.245 5.245 5.179 0.066 RESID 64 (E): C 175.035 175.035 175.718 -0.683 RESID 64 (E): CA 54.650 54.650 55.785 -1.135 RESID 64 (E): CB 32.466 32.466 32.046 0.420 RESID 64 (E): H 9.509 9.509 9.137 0.372 RESID 65 (I): N 128.373 128.373 126.240 2.133 RESID 65 (I): HA 4.607 4.607 4.959 -0.352 RESID 65 (I): C 173.304 173.304 174.428 -1.124 RESID 65 (I): CA 59.082 59.082 60.264 -1.182 RESID 65 (I): CB 40.172 40.172 41.323 -1.151 RESID 65 (I): H 9.125 9.125 9.213 -0.088 RESID 66 (K): N 126.873 126.873 127.509 -0.636 RESID 66 (K): HA 5.516 5.516 5.172 0.344 RESID 66 (K): C 175.346 175.346 175.165 0.181 RESID 66 (K): CA 54.330 54.330 55.495 -1.165 RESID 66 (K): CB 33.857 33.857 35.100 -1.243 RESID 66 (K): H 8.990 8.990 8.913 0.077 RESID 67 (I): N 121.723 121.723 123.012 -1.289 RESID 67 (I): HA 4.904 4.904 5.121 -0.217 RESID 67 (I): C 172.593 172.593 174.775 -2.182 RESID 67 (I): CA 59.301 59.301 59.115 0.186 RESID 67 (I): CB 41.682 41.682 42.312 -0.630 RESID 67 (I): H 8.292 8.292 8.993 -0.701 RESID 68 (E): N 129.053 129.053 123.628 5.425 RESID 68 (E): HA 5.271 5.271 5.236 0.035 RESID 68 (E): C 175.745 175.745 174.453 1.292 RESID 68 (E): CA 53.325 53.325 55.897 -2.572 RESID 68 (E): CB 32.772 32.772 33.530 -0.758 RESID 68 (E): H 8.577 8.577 8.856 -0.279 RESID 69 (S): N 115.327 115.327 121.640 -6.313 RESID 69 (S): HA 4.672 4.672 5.025 -0.353 RESID 69 (S): C 175.271 175.271 174.791 0.480 RESID 69 (S): CA 57.391 57.391 56.528 0.863 RESID 69 (S): CB 62.943 62.943 65.219 -2.276 RESID 69 (S): H 8.743 8.743 9.239 -0.496 RESID 70 (E): N 129.533 129.533 127.594 1.939 RESID 70 (E): HA 4.055 4.055 4.142 -0.087 RESID 70 (E): C 177.987 177.987 177.592 0.395 RESID 70 (E): CA 58.657 58.657 58.719 -0.062 RESID 70 (E): CB 29.161 29.161 29.388 -0.227 RESID 70 (E): H 9.744 9.744 9.001 0.744 RESID 71 (E): N 119.504 119.504 118.840 0.664 RESID 71 (E): HA 3.932 3.932 4.126 -0.194 RESID 71 (E): C 176.098 176.098 178.020 -1.922 RESID 71 (E): CA 57.939 57.939 57.614 0.325 RESID 71 (E): CB 28.561 28.561 29.205 -0.644 RESID 71 (E): H 8.999 8.999 7.585 1.414 RESID 72 (F): N 115.889 115.889 119.230 -3.341 RESID 72 (F): HA 4.529 4.529 4.488 0.041 RESID 72 (F): C 175.140 175.140 176.137 -0.997 RESID 72 (F): CA 55.493 55.493 57.748 -2.255 RESID 72 (F): CB 37.633 37.633 39.078 -1.445 RESID 72 (F): H 6.983 6.983 7.872 -0.889 RESID 73 (K): N 120.336 120.336 119.099 1.237 RESID 73 (K): HA 3.900 3.900 4.088 -0.188 RESID 73 (K): C 176.137 176.137 177.543 -1.406 RESID 73 (K): CA 58.442 58.442 58.664 -0.222 RESID 73 (K): CB 32.609 32.609 32.078 0.531 RESID 73 (K): H 7.501 7.501 7.937 -0.436 RESID 74 (E): N 115.890 115.890 119.995 -4.105 RESID 74 (E): HA 3.904 3.904 4.331 -0.427 RESID 74 (E): C 175.048 175.048 175.919 -0.871 RESID 74 (E): CA 57.117 57.117 56.213 0.904 RESID 74 (E): CB 27.154 27.154 30.234 -3.080 RESID 74 (E): H 8.745 8.745 8.540 0.205 RESID 75 (K): N 117.415 117.415 121.128 -3.713 RESID 75 (K): HA 4.612 4.612 4.158 0.454 RESID 75 (K): C 176.881 176.881 176.397 0.484 RESID 75 (K): CA 53.781 53.781 56.557 -2.776 RESID 75 (K): CB 34.664 34.664 32.410 2.254 RESID 75 (K): H 7.440 7.440 8.258 -0.818 RESID 76 (R): N 122.653 122.653 122.920 -0.267 RESID 76 (R): HA 4.347 4.347 4.252 0.095 RESID 76 (R): C 178.209 178.209 177.383 0.826 RESID 76 (R): CA 55.381 55.381 55.505 -0.124 RESID 76 (R): CB 30.540 30.540 30.522 0.018 RESID 76 (R): H 8.792 8.792 8.437 0.355 RESID 77 (T): HA 3.819 3.819 3.738 0.081 RESID 77 (T): C 175.434 175.434 176.552 -1.118 RESID 77 (T): CA 67.427 67.427 67.266 0.161 RESID 77 (T): CB 67.981 67.981 68.346 -0.365 RESID 78 (V): N 116.135 116.135 121.177 -5.042 RESID 78 (V): HA 3.607 3.607 3.885 -0.278 RESID 78 (V): C 177.854 177.854 177.097 0.757 RESID 78 (V): CA 65.341 65.341 65.994 -0.653 RESID 78 (V): CB 30.773 30.773 31.688 -0.914 RESID 78 (V): H 8.291 8.291 8.144 0.147 RESID 79 (Q): N 119.013 119.013 116.670 2.343 RESID 79 (Q): HA 4.107 4.107 4.148 -0.041 RESID 79 (Q): C 178.535 178.535 178.800 -0.265 RESID 79 (Q): CA 58.076 58.076 59.131 -1.055 RESID 79 (Q): CB 29.176 29.176 28.364 0.812 RESID 79 (Q): H 6.710 6.710 8.423 -1.713 RESID 80 (Q): N 119.825 119.825 120.182 -0.357 RESID 80 (Q): HA 3.954 3.954 4.049 -0.095 RESID 80 (Q): C 177.940 177.940 178.418 -0.478 RESID 80 (Q): CA 58.465 58.465 58.970 -0.505 RESID 80 (Q): CB 26.975 26.975 28.431 -1.456 RESID 80 (Q): H 7.939 7.939 8.259 -0.320 RESID 81 (H): N 116.655 116.655 118.926 -2.271 RESID 81 (H): HA 3.951 3.951 4.058 -0.107 RESID 81 (H): C 177.811 177.811 177.826 -0.015 RESID 81 (H): CA 58.762 58.762 58.683 0.079 RESID 81 (H): CB 30.169 30.169 29.777 0.392 RESID 81 (H): H 8.306 8.306 7.849 0.457 RESID 82 (Q): N 119.582 119.582 119.025 0.557 RESID 82 (Q): HA 4.091 4.091 4.072 0.019 RESID 82 (Q): C 178.018 178.018 178.189 -0.171 RESID 82 (Q): CA 58.932 58.932 58.773 0.159 RESID 82 (Q): CB 27.469 27.469 28.026 -0.557 RESID 82 (Q): H 7.934 7.934 8.614 -0.680 RESID 83 (M): N 117.992 117.992 117.171 0.821 RESID 83 (M): HA 4.064 4.064 4.324 -0.260 RESID 83 (M): C 179.230 179.230 178.699 0.531 RESID 83 (M): CA 59.465 59.465 59.325 0.140 RESID 83 (M): CB 34.026 34.026 32.562 1.464 RESID 83 (M): H 7.928 7.928 7.899 0.029 RESID 84 (V): N 120.650 120.650 118.867 1.783 RESID 84 (V): HA 3.580 3.580 4.086 -0.506 RESID 84 (V): C 176.333 176.333 177.651 -1.318 RESID 84 (V): CA 66.895 66.895 65.470 1.425 RESID 84 (V): CB 31.189 31.189 30.921 0.268 RESID 84 (V): H 7.444 7.444 7.735 -0.291 RESID 85 (N): N 117.636 117.636 118.380 -0.744 RESID 85 (N): HA 4.060 4.060 4.539 -0.479 RESID 85 (N): C 178.004 178.004 177.715 0.289 RESID 85 (N): CA 56.797 56.797 56.423 0.374 RESID 85 (N): CB 38.563 38.563 38.726 -0.163 RESID 85 (N): H 8.354 8.354 8.037 0.317 RESID 86 (Q): N 116.916 116.916 119.073 -2.157 RESID 86 (Q): HA 3.842 3.842 4.121 -0.279 RESID 86 (Q): C 178.163 178.163 177.689 0.474 RESID 86 (Q): CA 58.442 58.442 57.712 0.730 RESID 86 (Q): CB 27.820 27.820 28.257 -0.437 RESID 86 (Q): H 8.524 8.524 8.562 -0.038 RESID 87 (A): N 120.266 120.266 119.690 0.576 RESID 87 (A): HA 3.984 3.984 4.203 -0.219 RESID 87 (A): C 178.159 178.159 178.091 0.068 RESID 87 (A): CA 54.238 54.238 54.392 -0.154 RESID 87 (A): CB 18.578 18.578 18.996 -0.418 RESID 87 (A): H 7.484 7.484 7.663 -0.179 RESID 88 (L): N 113.307 113.307 112.932 0.375 RESID 88 (L): HA 4.354 4.354 4.698 -0.344 RESID 88 (L): C 177.310 177.310 177.249 0.061 RESID 88 (L): CA 54.113 54.113 54.014 0.099 RESID 88 (L): CB 42.346 42.346 41.546 0.800 RESID 88 (L): H 7.196 7.196 7.454 -0.258 RESID 89 (K): N 120.127 120.127 123.081 -2.954 RESID 89 (K): HA 3.966 3.966 4.132 -0.166 RESID 89 (K): C 177.161 177.161 177.390 -0.229 RESID 89 (K): CA 59.402 59.402 59.673 -0.271 RESID 89 (K): CB 32.105 32.105 32.172 -0.068 RESID 89 (K): H 7.338 7.338 7.883 -0.545 RESID 90 (E): N 115.917 115.917 115.050 0.867 RESID 90 (E): HA 4.092 4.092 4.239 -0.147 RESID 90 (E): C 176.879 176.879 177.135 -0.256 RESID 90 (E): CA 57.387 57.387 57.709 -0.322 RESID 90 (E): CB 28.809 28.809 29.632 -0.823 RESID 90 (E): H 8.240 8.240 8.220 0.020 RESID 91 (E): N 118.001 118.001 117.407 0.594 RESID 91 (E): HA 4.203 4.203 4.447 -0.244 RESID 91 (E): C 176.544 176.544 176.669 -0.125 RESID 91 (E): CA 56.723 56.723 57.118 -0.395 RESID 91 (E): CB 30.720 30.720 32.517 -1.797 RESID 91 (E): H 7.640 7.640 7.992 -0.352 RESID 92 (I): N 118.184 118.184 119.738 -1.554 RESID 92 (I): HA 4.092 4.092 4.436 -0.344 RESID 92 (I): C 175.564 175.564 174.824 0.740 RESID 92 (I): CA 59.988 59.988 60.404 -0.416 RESID 92 (I): CB 37.540 37.540 41.141 -3.601 RESID 92 (I): H 7.903 7.903 8.215 -0.312 RESID 93 (K): N 122.921 122.921 123.890 -0.969 RESID 93 (K): HA 4.089 4.089 4.296 -0.207 RESID 93 (K): C 177.055 177.055 177.535 -0.480 RESID 93 (K): CA 57.726 57.726 57.214 0.512 RESID 93 (K): CB 32.115 32.115 33.204 -1.089 RESID 93 (K): H 8.047 8.047 8.594 -0.547 RESID 94 (E): N 117.376 117.376 121.334 -3.958 RESID 94 (E): HA 4.295 4.295 4.332 -0.037 RESID 94 (E): C 175.931 175.931 176.371 -0.440 RESID 94 (E): CA 55.335 55.335 56.109 -0.774 RESID 94 (E): CB 29.133 29.133 28.780 0.353 RESID 94 (E): H 7.884 7.884 8.372 -0.488 RESID 95 (M): N 120.642 120.642 121.816 -1.174 RESID 95 (M): HA 4.275 4.275 4.510 -0.235 RESID 95 (M): C 176.100 176.100 177.399 -1.299 RESID 95 (M): CA 56.024 56.024 54.255 1.770 RESID 95 (M): CB 32.118 32.118 31.733 0.385 RESID 95 (M): H 8.080 8.080 8.141 -0.061 RESID 96 (H): N 119.198 119.198 119.195 0.003 RESID 96 (H): HA 4.641 4.641 4.372 0.269 RESID 96 (H): C 175.568 175.568 176.670 -1.102 RESID 96 (H): CA 56.415 56.415 58.823 -2.408 RESID 96 (H): CB 30.204 30.204 29.759 0.445 RESID 96 (H): H 8.441 8.441 8.503 -0.062 RESID 97 (G): N 107.376 107.376 106.098 1.278 RESID 97 (G): C 171.839 171.839 173.715 -1.876 RESID 97 (G): CA 45.353 45.353 44.757 0.596 RESID 97 (G): H 7.835 7.835 8.598 -0.763 RESID 98 (L): N 117.924 117.924 121.660 -3.736 RESID 98 (L): HA 5.040 5.040 4.872 0.168 RESID 98 (L): C 176.180 176.180 176.399 -0.219 RESID 98 (L): CA 53.515 53.515 54.946 -1.431 RESID 98 (L): CB 44.480 44.480 43.099 1.381 RESID 98 (L): H 7.678 7.678 7.344 0.334 RESID 99 (R): N 125.090 125.090 125.451 -0.361 RESID 99 (R): HA 4.374 4.374 4.519 -0.145 RESID 99 (R): C 173.637 173.637 174.040 -0.403 RESID 99 (R): CA 54.832 54.832 54.907 -0.075 RESID 99 (R): CB 31.324 31.324 31.699 -0.375 RESID 99 (R): H 8.672 8.672 9.189 -0.517 RESID 100 (I): N 125.119 125.119 123.997 1.122 RESID 100 (I): HA 4.205 4.205 5.136 -0.931 RESID 100 (I): C 173.489 173.489 175.331 -1.842 RESID 100 (I): CA 60.909 60.909 59.221 1.688 RESID 100 (I): CB 39.953 39.953 40.323 -0.370 RESID 100 (I): H 8.063 8.063 8.141 -0.078 RESID 101 (F): N 125.171 125.171 124.699 0.472 RESID 101 (F): HA 4.717 4.717 4.999 -0.282 RESID 101 (F): C 174.791 174.791 174.201 0.590 RESID 101 (F): CA 56.432 56.432 57.479 -1.047 RESID 101 (F): CB 40.118 40.118 42.836 -2.718 RESID 101 (F): H 8.984 8.984 8.917 0.067 RESID 102 (T): N 115.901 115.901 112.630 3.271 RESID 102 (T): HA 5.122 5.122 4.892 0.230 RESID 102 (T): C 174.236 174.236 173.003 1.233 RESID 102 (T): CA 58.625 58.625 60.182 -1.558 RESID 102 (T): CB 69.201 69.201 71.001 -1.800 RESID 102 (T): H 8.503 8.503 8.283 0.220 RESID 103 (S): N 112.894 112.894 115.289 -2.395 RESID 103 (S): HA 4.650 4.650 4.606 0.044 RESID 103 (S): C 172.161 172.161 171.953 0.208 RESID 103 (S): CA 56.980 56.980 57.502 -0.522 RESID 103 (S): CB 65.058 65.058 65.322 -0.264 RESID 103 (S): H 8.271 8.271 8.099 0.172 RESID 104 (V): N 117.941 117.941 121.354 -3.413 RESID 104 (V): HA 4.655 4.655 4.758 -0.103 RESID 104 (V): C 174.270 174.270 173.741 0.529 RESID 104 (V): CA 58.442 58.442 58.316 0.126 RESID 104 (V): CB 32.695 32.695 35.351 -2.656 RESID 104 (V): H 8.219 8.219 8.426 -0.207 RESID 105 (P): HA 4.251 4.251 4.644 -0.393 RESID 105 (P): C 176.123 176.123 175.449 0.674 RESID 105 (P): CA 62.783 62.783 62.665 0.118 RESID 105 (P): CB 31.632 31.632 32.252 -0.620 RESID 106 (K): N 123.090 123.090 123.504 -0.414 RESID 106 (K): HA 4.135 4.135 4.582 -0.447 RESID 106 (K): C 175.457 175.457 176.015 -0.558 RESID 106 (K): CA 56.133 56.133 55.398 0.735 RESID 106 (K): CB 32.573 32.573 33.322 -0.749 RESID 106 (K): H 8.446 8.446 8.473 -0.027 N HA C CA CB H RESID 29 (Q): 3.720 0.043 1.683 0.211 -0.804 -0.033 RESID 30 (T): 3.055 -0.293 -0.788 0.298 -0.262 0.986 RESID 31 (E): -0.757 -0.255 0.988 0.477 -0.493 -0.073 RESID 32 (G): -1.320 ----- -0.405 0.510 ----- -0.026 RESID 33 (E): -1.800 -0.296 1.931 -0.740 -0.036 -0.390 RESID 34 (L): 3.308 -0.269 -0.681 0.474 -0.119 0.845 RESID 35 (R): 1.602 -0.044 -0.334 0.015 -0.061 0.669 RESID 36 (V): -0.338 -0.416 -0.389 0.243 -0.466 -0.377 RESID 37 (T): -1.323 0.337 -2.337 1.356 -0.325 -0.168 RESID 38 (Q): 0.016 -0.346 -0.286 0.636 -0.538 -0.136 RESID 39 (I): 0.366 -0.264 0.239 0.844 -0.065 0.372 RESID 40 (L): -3.711 0.013 -1.022 -0.718 0.363 -0.259 RESID 41 (K): 2.112 -0.248 0.729 -0.553 -0.164 0.837 RESID 42 (E): -0.433 -0.292 -0.131 0.456 -0.807 -0.127 RESID 43 (K): -1.425 0.013 -1.536 -0.938 -0.442 0.028 RESID 44 (F): 1.328 -0.195 -0.319 1.022 -1.138 0.274 RESID 45 (P): ----- 0.049 0.992 0.137 -0.211 ----- RESID 46 (R): -1.377 0.004 0.863 -1.227 -0.797 0.224 RESID 47 (A): 2.834 -0.239 0.115 1.321 -1.644 0.333 RESID 48 (T): 3.008 -0.269 0.992 0.773 -2.401 -0.320 RESID 49 (A): -1.770 -0.348 0.210 1.727 -0.313 -0.360 RESID 50 (I): 4.521 -0.745 -0.235 0.881 0.885 -0.279 RESID 51 (K): 3.507 -0.258 0.160 0.654 -0.640 0.300 RESID 52 (V): 6.607 -0.526 -1.097 0.228 -1.852 0.093 RESID 53 (T): 1.166 0.059 0.444 -1.125 -0.828 -0.099 RESID 54 (D): 4.192 -0.084 0.229 0.364 -1.660 2.464 RESID 55 (I): 3.900 0.145 -0.148 1.111 -1.532 0.164 RESID 56 (S): 0.259 0.103 -0.474 -0.744 0.449 1.067 RESID 57 (G): 0.465 ----- 0.098 0.124 ----- -0.001 RESID 58 (G): -0.437 ----- 1.057 0.445 ----- -0.320 RESID 59 (C): -4.075 -0.182 0.221 -0.384 -2.662 -0.637 RESID 60 (G): 3.139 ----- -1.937 -0.514 ----- 1.033 RESID 61 (A): -0.491 -0.061 0.259 -0.959 0.112 -0.082 RESID 62 (M): -2.146 0.199 -0.733 -0.152 1.458 -0.399 RESID 63 (Y): -1.373 0.007 -0.778 -0.223 -0.714 -0.806 RESID 64 (E): 0.288 0.066 -0.683 -1.135 0.420 0.372 RESID 65 (I): 2.133 -0.352 -1.124 -1.182 -1.151 -0.088 RESID 66 (K): -0.636 0.344 0.181 -1.165 -1.243 0.077 RESID 67 (I): -1.289 -0.217 -2.182 0.186 -0.630 -0.701 RESID 68 (E): 5.425 0.035 1.292 -2.572 -0.758 -0.279 RESID 69 (S): -6.313 -0.353 0.480 0.863 -2.276 -0.496 RESID 70 (E): 1.939 -0.087 0.395 -0.062 -0.227 0.744 RESID 71 (E): 0.664 -0.194 -1.922 0.325 -0.644 1.414 RESID 72 (F): -3.341 0.041 -0.997 -2.255 -1.445 -0.889 RESID 73 (K): 1.237 -0.188 -1.406 -0.222 0.531 -0.436 RESID 74 (E): -4.105 -0.427 -0.871 0.904 -3.080 0.205 RESID 75 (K): -3.713 0.454 0.484 -2.776 2.254 -0.818 RESID 76 (R): -0.267 0.095 0.826 -0.124 0.018 0.355 RESID 77 (T): ----- 0.081 -1.118 0.161 -0.365 ----- RESID 78 (V): -5.042 -0.278 0.757 -0.653 -0.914 0.147 RESID 79 (Q): 2.343 -0.041 -0.265 -1.055 0.812 -1.713 RESID 80 (Q): -0.357 -0.095 -0.478 -0.505 -1.456 -0.320 RESID 81 (H): -2.271 -0.107 -0.015 0.079 0.392 0.457 RESID 82 (Q): 0.557 0.019 -0.171 0.159 -0.557 -0.680 RESID 83 (M): 0.821 -0.260 0.531 0.140 1.464 0.029 RESID 84 (V): 1.783 -0.506 -1.318 1.425 0.268 -0.291 RESID 85 (N): -0.744 -0.479 0.289 0.374 -0.163 0.317 RESID 86 (Q): -2.157 -0.279 0.474 0.730 -0.437 -0.038 RESID 87 (A): 0.576 -0.219 0.068 -0.154 -0.418 -0.179 RESID 88 (L): 0.375 -0.344 0.061 0.099 0.800 -0.258 RESID 89 (K): -2.954 -0.166 -0.229 -0.271 -0.068 -0.545 RESID 90 (E): 0.867 -0.147 -0.256 -0.322 -0.823 0.020 RESID 91 (E): 0.594 -0.244 -0.125 -0.395 -1.797 -0.352 RESID 92 (I): -1.554 -0.344 0.740 -0.416 -3.601 -0.312 RESID 93 (K): -0.969 -0.207 -0.480 0.512 -1.089 -0.547 RESID 94 (E): -3.958 -0.037 -0.440 -0.774 0.353 -0.488 RESID 95 (M): -1.174 -0.235 -1.299 1.770 0.385 -0.061 RESID 96 (H): 0.003 0.269 -1.102 -2.408 0.445 -0.062 RESID 97 (G): 1.278 ----- -1.876 0.596 ----- -0.763 RESID 98 (L): -3.736 0.168 -0.219 -1.431 1.381 0.334 RESID 99 (R): -0.361 -0.145 -0.403 -0.075 -0.375 -0.517 RESID 100 (I): 1.122 -0.931 -1.842 1.688 -0.370 -0.078 RESID 101 (F): 0.472 -0.282 0.590 -1.047 -2.718 0.067 RESID 102 (T): 3.271 0.230 1.233 -1.558 -1.800 0.220 RESID 103 (S): -2.395 0.044 0.208 -0.522 -0.264 0.172 RESID 104 (V): -3.413 -0.103 0.529 0.126 -2.656 -0.207 RESID 105 (P): ----- -0.393 0.674 0.118 -0.620 ----- RESID 106 (K): -0.414 -0.447 -0.558 0.735 -0.749 -0.027 DATA CS_STAT_INFO N RMS: 2.525 ppm Count: 75 Average Difference: -0.012 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 84 Average Difference: 0.133 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 79 Average Difference: 0.171 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 79 Average Difference: 0.085 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 74 Average Difference: 0.556 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 75 Average Difference: 0.019 +/- 0.583 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.517 -0.243 RESID 28 (T): C 174.236 174.236 172.726 1.510 RESID 28 (T): CA 61.643 61.643 62.427 -0.784 RESID 28 (T): CB 69.482 69.482 70.129 -0.647 RESID 29 (Q): N 123.443 123.443 120.361 3.082 RESID 29 (Q): HA 4.673 4.673 4.814 -0.141 RESID 29 (Q): C 176.344 176.344 174.929 1.415 RESID 29 (Q): CA 55.783 55.783 55.009 0.774 RESID 29 (Q): CB 31.427 31.427 32.994 -1.567 RESID 29 (Q): H 8.394 8.394 8.430 -0.036 RESID 30 (T): N 114.633 114.633 111.961 2.672 RESID 30 (T): HA 4.389 4.389 4.566 -0.177 RESID 30 (T): C 174.880 174.880 175.462 -0.582 RESID 30 (T): CA 60.544 60.544 59.990 0.554 RESID 30 (T): CB 70.437 70.437 71.391 -0.954 RESID 30 (T): H 9.253 9.253 8.355 0.898 RESID 31 (E): N 120.392 120.392 122.164 -1.772 RESID 31 (E): HA 3.919 3.919 4.191 -0.272 RESID 31 (E): C 179.428 179.428 178.504 0.924 RESID 31 (E): CA 59.539 59.539 59.591 -0.052 RESID 31 (E): CB 28.871 28.871 29.243 -0.372 RESID 31 (E): H 8.901 8.901 8.896 0.005 RESID 32 (G): N 107.333 107.333 108.806 -1.473 RESID 32 (G): C 175.276 175.276 175.878 -0.602 RESID 32 (G): CA 46.973 46.973 46.748 0.225 RESID 32 (G): H 8.551 8.551 8.640 -0.089 RESID 33 (E): N 120.504 120.504 122.976 -2.472 RESID 33 (E): HA 3.578 3.578 3.886 -0.308 RESID 33 (E): C 180.760 180.760 178.888 1.872 RESID 33 (E): CA 59.356 59.356 59.944 -0.588 RESID 33 (E): CB 29.835 29.835 29.782 0.053 RESID 33 (E): H 8.094 8.094 8.439 -0.345 RESID 34 (L): N 121.855 121.855 118.681 3.174 RESID 34 (L): HA 3.812 3.812 4.086 -0.274 RESID 34 (L): C 178.510 178.510 179.021 -0.511 RESID 34 (L): CA 58.122 58.122 57.483 0.639 RESID 34 (L): CB 41.337 41.337 41.542 -0.205 RESID 34 (L): H 8.281 8.281 7.443 0.838 RESID 35 (R): N 121.316 121.316 120.066 1.250 RESID 35 (R): HA 3.934 3.934 3.975 -0.041 RESID 35 (R): C 178.409 178.409 178.782 -0.373 RESID 35 (R): CA 59.175 59.175 59.366 -0.191 RESID 35 (R): CB 29.798 29.798 29.886 -0.087 RESID 35 (R): H 8.203 8.203 7.880 0.323 RESID 36 (V): N 118.084 118.084 118.623 -0.539 RESID 36 (V): HA 3.182 3.182 3.660 -0.478 RESID 36 (V): C 177.214 177.214 178.088 -0.874 RESID 36 (V): CA 66.712 66.712 66.708 0.004 RESID 36 (V): CB 31.040 31.040 30.886 0.154 RESID 36 (V): H 8.127 8.127 8.572 -0.445 RESID 37 (T): N 115.067 115.067 116.324 -1.257 RESID 37 (T): HA 4.281 4.281 3.952 0.329 RESID 37 (T): C 174.631 174.631 177.046 -2.415 RESID 37 (T): CA 68.220 68.220 66.982 1.238 RESID 37 (T): CB 68.024 68.024 68.353 -0.329 RESID 37 (T): H 7.766 7.766 7.920 -0.154 RESID 38 (Q): N 119.900 119.900 120.214 -0.314 RESID 38 (Q): HA 3.780 3.780 4.104 -0.324 RESID 38 (Q): C 178.410 178.410 178.770 -0.360 RESID 38 (Q): CA 58.951 58.951 58.409 0.542 RESID 38 (Q): CB 27.478 27.478 27.982 -0.504 RESID 38 (Q): H 7.975 7.975 8.123 -0.148 RESID 39 (I): N 119.603 119.603 119.868 -0.265 RESID 39 (I): HA 3.649 3.649 4.150 -0.501 RESID 39 (I): C 178.334 178.334 178.218 0.116 RESID 39 (I): CA 64.519 64.519 63.873 0.646 RESID 39 (I): CB 37.924 37.924 38.010 -0.086 RESID 39 (I): H 7.757 7.757 7.560 0.197 RESID 40 (L): N 117.998 117.998 121.873 -3.875 RESID 40 (L): HA 3.983 3.983 4.060 -0.077 RESID 40 (L): C 178.009 178.009 179.106 -1.097 RESID 40 (L): CA 57.879 57.879 58.784 -0.905 RESID 40 (L): CB 41.708 41.708 41.382 0.326 RESID 40 (L): H 7.950 7.950 8.511 -0.561 RESID 41 (K): N 119.079 119.079 117.437 1.642 RESID 41 (K): HA 3.778 3.778 4.062 -0.284 RESID 41 (K): C 178.645 178.645 178.291 0.354 RESID 41 (K): CA 58.853 58.853 59.517 -0.664 RESID 41 (K): CB 31.973 31.973 32.180 -0.207 RESID 41 (K): H 8.506 8.506 7.859 0.647 RESID 42 (E): N 116.511 116.511 117.851 -1.340 RESID 42 (E): HA 3.902 3.902 4.175 -0.273 RESID 42 (E): C 178.350 178.350 178.245 0.105 RESID 42 (E): CA 58.222 58.222 57.954 0.268 RESID 42 (E): CB 29.245 29.245 29.855 -0.610 RESID 42 (E): H 7.394 7.394 7.399 -0.005 RESID 43 (K): N 116.802 116.802 118.150 -1.348 RESID 43 (K): HA 3.920 3.920 3.885 0.035 RESID 43 (K): C 175.427 175.427 176.712 -1.285 RESID 43 (K): CA 56.066 56.066 56.752 -0.686 RESID 43 (K): CB 32.406 32.406 32.580 -0.174 RESID 43 (K): H 7.825 7.825 8.203 -0.378 RESID 44 (F): N 117.654 117.654 116.176 1.478 RESID 44 (F): HA 4.814 4.814 5.008 -0.194 RESID 44 (F): C 173.725 173.725 173.862 -0.137 RESID 44 (F): CA 56.062 56.062 54.944 1.118 RESID 44 (F): CB 37.238 37.238 38.252 -1.014 RESID 44 (F): H 8.130 8.130 7.801 0.329 RESID 45 (P): HA 4.459 4.459 4.522 -0.063 RESID 45 (P): C 178.342 178.342 177.999 0.343 RESID 45 (P): CA 64.184 64.184 64.294 -0.110 RESID 45 (P): CB 31.655 31.655 31.709 -0.054 RESID 46 (R): N 116.625 116.625 117.415 -0.790 RESID 46 (R): HA 4.288 4.288 4.402 -0.114 RESID 46 (R): C 176.710 176.710 176.615 0.095 RESID 46 (R): CA 54.969 54.969 55.274 -0.305 RESID 46 (R): CB 29.210 29.210 29.961 -0.751 RESID 46 (R): H 8.710 8.710 8.471 0.239 RESID 47 (A): N 124.605 124.605 122.671 1.934 RESID 47 (A): HA 4.254 4.254 4.371 -0.117 RESID 47 (A): C 178.076 178.076 178.310 -0.234 RESID 47 (A): CA 53.507 53.507 52.956 0.551 RESID 47 (A): CB 18.129 18.129 19.625 -1.496 RESID 47 (A): H 7.738 7.738 7.591 0.147 RESID 48 (T): N 114.737 114.737 113.809 0.928 RESID 48 (T): HA 4.146 4.146 4.334 -0.188 RESID 48 (T): C 175.612 175.612 174.698 0.914 RESID 48 (T): CA 62.417 62.417 62.829 -0.412 RESID 48 (T): CB 68.210 68.210 70.298 -2.088 RESID 48 (T): H 8.515 8.515 8.557 -0.042 RESID 49 (A): N 122.515 122.515 124.698 -2.183 RESID 49 (A): HA 4.455 4.455 4.799 -0.344 RESID 49 (A): C 175.168 175.168 174.859 0.309 RESID 49 (A): CA 52.868 52.868 51.285 1.583 RESID 49 (A): CB 21.159 21.159 21.461 -0.302 RESID 49 (A): H 7.431 7.431 7.558 -0.127 RESID 50 (I): N 121.551 121.551 116.771 4.780 RESID 50 (I): HA 4.532 4.532 5.106 -0.574 RESID 50 (I): C 174.140 174.140 174.391 -0.251 RESID 50 (I): CA 61.184 61.184 60.454 0.730 RESID 50 (I): CB 41.809 41.809 40.677 1.132 RESID 50 (I): H 8.130 8.130 8.333 -0.203 RESID 51 (K): N 129.068 129.068 125.116 3.952 RESID 51 (K): HA 4.545 4.545 4.755 -0.210 RESID 51 (K): C 173.919 173.919 173.562 0.357 RESID 51 (K): CA 55.426 55.426 54.762 0.664 RESID 51 (K): CB 35.349 35.349 35.794 -0.445 RESID 51 (K): H 9.165 9.165 8.760 0.405 RESID 52 (V): N 128.257 128.257 121.432 6.825 RESID 52 (V): HA 4.736 4.736 5.301 -0.565 RESID 52 (V): C 174.502 174.502 175.674 -1.172 RESID 52 (V): CA 60.864 60.864 60.343 0.521 RESID 52 (V): CB 33.819 33.819 34.889 -1.070 RESID 52 (V): H 8.504 8.504 8.456 0.048 RESID 53 (T): N 121.708 121.708 120.514 1.194 RESID 53 (T): HA 4.788 4.788 4.701 0.087 RESID 53 (T): C 173.526 173.526 173.256 0.270 RESID 53 (T): CA 60.532 60.532 61.167 -0.635 RESID 53 (T): CB 71.567 71.567 71.758 -0.191 RESID 53 (T): H 8.855 8.855 8.898 -0.043 RESID 54 (D): N 130.748 130.748 127.526 3.222 RESID 54 (D): HA 4.404 4.404 4.359 0.045 RESID 54 (D): C 176.566 176.566 176.243 0.323 RESID 54 (D): CA 54.463 54.463 54.462 0.000 RESID 54 (D): CB 39.418 39.418 40.882 -1.464 RESID 54 (D): H 11.385 11.385 8.947 2.438 RESID 55 (I): N 123.664 123.664 119.021 4.643 RESID 55 (I): HA 4.652 4.652 4.539 0.113 RESID 55 (I): C 175.057 175.057 175.481 -0.424 RESID 55 (I): CA 61.001 61.001 59.887 1.114 RESID 55 (I): CB 36.276 36.276 38.008 -1.732 RESID 55 (I): H 7.937 7.937 7.825 0.112 RESID 56 (S): N 117.981 117.981 117.101 0.880 RESID 56 (S): HA 4.662 4.662 4.650 0.012 RESID 56 (S): C 175.119 175.119 175.065 0.054 RESID 56 (S): CA 56.523 56.523 57.165 -0.642 RESID 56 (S): CB 64.537 64.537 63.326 1.211 RESID 56 (S): H 9.400 9.400 8.441 0.959 RESID 57 (G): N 111.641 111.641 110.378 1.263 RESID 57 (G): C 175.080 175.080 174.907 0.173 RESID 57 (G): CA 46.060 46.060 46.117 -0.057 RESID 57 (G): H 8.516 8.516 8.478 0.038 RESID 58 (G): N 106.115 106.115 106.248 -0.133 RESID 58 (G): C 174.502 174.502 173.551 0.951 RESID 58 (G): CA 45.570 45.570 45.252 0.318 RESID 58 (G): H 7.661 7.661 7.624 0.037 RESID 59 (C): N 114.761 114.761 119.162 -4.401 RESID 59 (C): HA 4.473 4.473 4.598 -0.125 RESID 59 (C): C 175.368 175.368 175.414 -0.046 RESID 59 (C): CA 58.541 58.541 59.873 -1.333 RESID 59 (C): CB 27.770 27.770 30.235 -2.465 RESID 59 (C): H 7.020 7.020 7.886 -0.866 RESID 60 (G): N 113.138 113.138 109.823 3.315 RESID 60 (G): C 172.663 172.663 174.419 -1.756 RESID 60 (G): CA 45.436 45.436 46.112 -0.676 RESID 60 (G): H 9.370 9.370 8.426 0.944 RESID 61 (A): N 120.750 120.750 121.594 -0.844 RESID 61 (A): HA 4.216 4.216 4.397 -0.181 RESID 61 (A): C 177.156 177.156 176.888 0.268 RESID 61 (A): CA 52.548 52.548 53.104 -0.556 RESID 61 (A): CB 19.803 19.803 20.018 -0.215 RESID 61 (A): H 7.730 7.730 7.963 -0.233 RESID 62 (M): N 114.614 114.614 117.810 -3.196 RESID 62 (M): HA 4.854 4.854 4.515 0.339 RESID 62 (M): C 173.703 173.703 174.256 -0.553 RESID 62 (M): CA 54.507 54.507 55.426 -0.919 RESID 62 (M): CB 36.533 36.533 34.842 1.691 RESID 62 (M): H 7.077 7.077 7.481 -0.404 RESID 63 (Y): N 118.752 118.752 120.163 -1.411 RESID 63 (Y): HA 5.265 5.265 5.300 -0.035 RESID 63 (Y): C 173.969 173.969 174.845 -0.876 RESID 63 (Y): CA 56.523 56.523 56.598 -0.075 RESID 63 (Y): CB 42.229 42.229 42.728 -0.499 RESID 63 (Y): H 7.568 7.568 8.025 -0.457 RESID 64 (E): N 122.144 122.144 122.007 0.137 RESID 64 (E): HA 5.245 5.245 5.125 0.120 RESID 64 (E): C 175.035 175.035 175.711 -0.676 RESID 64 (E): CA 54.650 54.650 55.987 -1.337 RESID 64 (E): CB 32.466 32.466 31.924 0.542 RESID 64 (E): H 9.509 9.509 9.175 0.334 RESID 65 (I): N 128.373 128.373 126.334 2.039 RESID 65 (I): HA 4.607 4.607 4.945 -0.338 RESID 65 (I): C 173.304 173.304 174.355 -1.051 RESID 65 (I): CA 59.082 59.082 60.307 -1.225 RESID 65 (I): CB 40.172 40.172 41.419 -1.247 RESID 65 (I): H 9.125 9.125 9.298 -0.173 RESID 66 (K): N 126.873 126.873 127.943 -1.070 RESID 66 (K): HA 5.516 5.516 5.221 0.295 RESID 66 (K): C 175.346 175.346 175.297 0.049 RESID 66 (K): CA 54.330 54.330 55.535 -1.205 RESID 66 (K): CB 33.857 33.857 34.525 -0.668 RESID 66 (K): H 8.990 8.990 8.723 0.267 RESID 67 (I): N 121.723 121.723 123.414 -1.691 RESID 67 (I): HA 4.904 4.904 5.163 -0.259 RESID 67 (I): C 172.593 172.593 174.734 -2.141 RESID 67 (I): CA 59.301 59.301 59.143 0.158 RESID 67 (I): CB 41.682 41.682 42.110 -0.428 RESID 67 (I): H 8.292 8.292 9.033 -0.741 RESID 68 (E): N 129.053 129.053 123.665 5.388 RESID 68 (E): HA 5.271 5.271 5.209 0.062 RESID 68 (E): C 175.745 175.745 174.441 1.304 RESID 68 (E): CA 53.325 53.325 55.886 -2.561 RESID 68 (E): CB 32.772 32.772 33.560 -0.788 RESID 68 (E): H 8.577 8.577 8.783 -0.206 RESID 69 (S): N 115.327 115.327 120.933 -5.606 RESID 69 (S): HA 4.672 4.672 4.986 -0.314 RESID 69 (S): C 175.271 175.271 174.500 0.771 RESID 69 (S): CA 57.391 57.391 56.564 0.827 RESID 69 (S): CB 62.943 62.943 65.048 -2.105 RESID 69 (S): H 8.743 8.743 8.959 -0.216 RESID 70 (E): N 129.533 129.533 127.990 1.543 RESID 70 (E): HA 4.055 4.055 4.257 -0.202 RESID 70 (E): C 177.987 177.987 177.693 0.294 RESID 70 (E): CA 58.657 58.657 58.755 -0.098 RESID 70 (E): CB 29.161 29.161 29.337 -0.176 RESID 70 (E): H 9.744 9.744 9.272 0.472 RESID 71 (E): N 119.504 119.504 118.616 0.888 RESID 71 (E): HA 3.932 3.932 4.149 -0.217 RESID 71 (E): C 176.098 176.098 177.859 -1.761 RESID 71 (E): CA 57.939 57.939 57.803 0.136 RESID 71 (E): CB 28.561 28.561 29.304 -0.743 RESID 71 (E): H 8.999 8.999 7.514 1.485 RESID 72 (F): N 115.889 115.889 119.372 -3.483 RESID 72 (F): HA 4.529 4.529 4.557 -0.028 RESID 72 (F): C 175.140 175.140 176.388 -1.248 RESID 72 (F): CA 55.493 55.493 58.162 -2.669 RESID 72 (F): CB 37.633 37.633 38.749 -1.116 RESID 72 (F): H 6.983 6.983 7.885 -0.902 RESID 73 (K): N 120.336 120.336 119.446 0.890 RESID 73 (K): HA 3.900 3.900 4.196 -0.296 RESID 73 (K): C 176.137 176.137 177.892 -1.755 RESID 73 (K): CA 58.442 58.442 58.567 -0.125 RESID 73 (K): CB 32.609 32.609 32.132 0.477 RESID 73 (K): H 7.501 7.501 7.828 -0.327 RESID 74 (E): N 115.890 115.890 119.792 -3.902 RESID 74 (E): HA 3.904 3.904 4.360 -0.456 RESID 74 (E): C 175.048 175.048 175.771 -0.723 RESID 74 (E): CA 57.117 57.117 55.976 1.141 RESID 74 (E): CB 27.154 27.154 28.254 -1.100 RESID 74 (E): H 8.745 8.745 8.420 0.325 RESID 75 (K): N 117.415 117.415 120.590 -3.175 RESID 75 (K): HA 4.612 4.612 4.545 0.067 RESID 75 (K): C 176.881 176.881 175.829 1.052 RESID 75 (K): CA 53.781 53.781 54.646 -0.865 RESID 75 (K): CB 34.664 34.664 34.691 -0.028 RESID 75 (K): H 7.440 7.440 7.786 -0.346 RESID 76 (R): N 122.653 122.653 122.538 0.115 RESID 76 (R): HA 4.347 4.347 4.325 0.022 RESID 76 (R): C 178.209 178.209 177.534 0.675 RESID 76 (R): CA 55.381 55.381 55.856 -0.475 RESID 76 (R): CB 30.540 30.540 30.884 -0.344 RESID 76 (R): H 8.792 8.792 8.683 0.109 RESID 77 (T): HA 3.819 3.819 3.731 0.088 RESID 77 (T): C 175.434 175.434 176.727 -1.293 RESID 77 (T): CA 67.427 67.427 66.991 0.436 RESID 77 (T): CB 67.981 67.981 68.270 -0.289 RESID 78 (V): N 116.135 116.135 121.529 -5.394 RESID 78 (V): HA 3.607 3.607 3.958 -0.351 RESID 78 (V): C 177.854 177.854 177.314 0.540 RESID 78 (V): CA 65.341 65.341 65.866 -0.525 RESID 78 (V): CB 30.773 30.773 31.632 -0.859 RESID 78 (V): H 8.291 8.291 8.155 0.136 RESID 79 (Q): N 119.013 119.013 116.599 2.414 RESID 79 (Q): HA 4.107 4.107 4.130 -0.023 RESID 79 (Q): C 178.535 178.535 178.807 -0.272 RESID 79 (Q): CA 58.076 58.076 59.084 -1.008 RESID 79 (Q): CB 29.176 29.176 28.358 0.818 RESID 79 (Q): H 6.710 6.710 8.390 -1.680 RESID 80 (Q): N 119.825 119.825 119.846 -0.021 RESID 80 (Q): HA 3.954 3.954 4.128 -0.174 RESID 80 (Q): C 177.940 177.940 178.293 -0.353 RESID 80 (Q): CA 58.465 58.465 58.867 -0.402 RESID 80 (Q): CB 26.975 26.975 28.552 -1.577 RESID 80 (Q): H 7.939 7.939 8.222 -0.283 RESID 81 (H): N 116.655 116.655 119.128 -2.473 RESID 81 (H): HA 3.951 3.951 4.002 -0.051 RESID 81 (H): C 177.811 177.811 177.750 0.061 RESID 81 (H): CA 58.762 58.762 58.666 0.096 RESID 81 (H): CB 30.169 30.169 29.780 0.389 RESID 81 (H): H 8.306 8.306 7.859 0.447 RESID 82 (Q): N 119.582 119.582 118.512 1.070 RESID 82 (Q): HA 4.091 4.091 4.029 0.062 RESID 82 (Q): C 178.018 178.018 178.192 -0.174 RESID 82 (Q): CA 58.932 58.932 58.790 0.142 RESID 82 (Q): CB 27.469 27.469 27.965 -0.496 RESID 82 (Q): H 7.934 7.934 8.360 -0.426 RESID 83 (M): N 117.992 117.992 117.329 0.663 RESID 83 (M): HA 4.064 4.064 4.286 -0.222 RESID 83 (M): C 179.230 179.230 178.813 0.417 RESID 83 (M): CA 59.465 59.465 59.344 0.121 RESID 83 (M): CB 34.026 34.026 32.726 1.300 RESID 83 (M): H 7.928 7.928 7.877 0.051 RESID 84 (V): N 120.650 120.650 118.774 1.876 RESID 84 (V): HA 3.580 3.580 4.063 -0.483 RESID 84 (V): C 176.333 176.333 177.824 -1.491 RESID 84 (V): CA 66.895 66.895 65.702 1.193 RESID 84 (V): CB 31.189 31.189 30.845 0.344 RESID 84 (V): H 7.444 7.444 7.768 -0.324 RESID 85 (N): N 117.636 117.636 118.591 -0.955 RESID 85 (N): HA 4.060 4.060 4.449 -0.389 RESID 85 (N): C 178.004 178.004 177.418 0.586 RESID 85 (N): CA 56.797 56.797 56.620 0.177 RESID 85 (N): CB 38.563 38.563 38.881 -0.318 RESID 85 (N): H 8.354 8.354 7.960 0.394 RESID 86 (Q): N 116.916 116.916 118.500 -1.584 RESID 86 (Q): HA 3.842 3.842 4.136 -0.294 RESID 86 (Q): C 178.163 178.163 177.648 0.515 RESID 86 (Q): CA 58.442 58.442 57.408 1.034 RESID 86 (Q): CB 27.820 27.820 28.211 -0.391 RESID 86 (Q): H 8.524 8.524 8.450 0.074 RESID 87 (A): N 120.266 120.266 120.759 -0.493 RESID 87 (A): HA 3.984 3.984 4.188 -0.204 RESID 87 (A): C 178.159 178.159 178.581 -0.422 RESID 87 (A): CA 54.238 54.238 54.701 -0.463 RESID 87 (A): CB 18.578 18.578 19.035 -0.457 RESID 87 (A): H 7.484 7.484 7.633 -0.149 RESID 88 (L): N 113.307 113.307 111.993 1.314 RESID 88 (L): HA 4.354 4.354 4.878 -0.524 RESID 88 (L): C 177.310 177.310 177.304 0.006 RESID 88 (L): CA 54.113 54.113 53.388 0.725 RESID 88 (L): CB 42.346 42.346 41.360 0.986 RESID 88 (L): H 7.196 7.196 7.518 -0.322 RESID 89 (K): N 120.127 120.127 122.716 -2.589 RESID 89 (K): HA 3.966 3.966 3.990 -0.024 RESID 89 (K): C 177.161 177.161 177.607 -0.446 RESID 89 (K): CA 59.402 59.402 59.938 -0.536 RESID 89 (K): CB 32.105 32.105 32.118 -0.013 RESID 89 (K): H 7.338 7.338 7.689 -0.351 RESID 90 (E): N 115.917 115.917 115.840 0.077 RESID 90 (E): HA 4.092 4.092 4.232 -0.140 RESID 90 (E): C 176.879 176.879 177.689 -0.810 RESID 90 (E): CA 57.387 57.387 58.218 -0.831 RESID 90 (E): CB 28.809 28.809 29.781 -0.972 RESID 90 (E): H 8.240 8.240 8.652 -0.412 RESID 91 (E): N 118.001 118.001 118.371 -0.370 RESID 91 (E): HA 4.203 4.203 4.264 -0.061 RESID 91 (E): C 176.544 176.544 177.382 -0.838 RESID 91 (E): CA 56.723 56.723 58.022 -1.299 RESID 91 (E): CB 30.720 30.720 30.825 -0.105 RESID 91 (E): H 7.640 7.640 7.736 -0.096 RESID 92 (I): N 118.184 118.184 119.858 -1.674 RESID 92 (I): HA 4.092 4.092 4.431 -0.339 RESID 92 (I): C 175.564 175.564 175.572 -0.008 RESID 92 (I): CA 59.988 59.988 60.371 -0.383 RESID 92 (I): CB 37.540 37.540 38.774 -1.234 RESID 92 (I): H 7.903 7.903 8.368 -0.465 RESID 93 (K): N 122.921 122.921 126.049 -3.128 RESID 93 (K): HA 4.089 4.089 4.269 -0.180 RESID 93 (K): C 177.055 177.055 177.151 -0.096 RESID 93 (K): CA 57.726 57.726 58.526 -0.800 RESID 93 (K): CB 32.115 32.115 32.837 -0.722 RESID 93 (K): H 8.047 8.047 8.622 -0.575 RESID 94 (E): N 117.376 117.376 120.730 -3.354 RESID 94 (E): HA 4.295 4.295 4.433 -0.138 RESID 94 (E): C 175.931 175.931 176.682 -0.751 RESID 94 (E): CA 55.335 55.335 56.778 -1.443 RESID 94 (E): CB 29.133 29.133 27.362 1.771 RESID 94 (E): H 7.884 7.884 8.423 -0.539 RESID 95 (M): N 120.642 120.642 117.816 2.826 RESID 95 (M): HA 4.275 4.275 4.251 0.024 RESID 95 (M): C 176.100 176.100 177.316 -1.216 RESID 95 (M): CA 56.024 56.024 56.283 -0.260 RESID 95 (M): CB 32.118 32.118 31.795 0.323 RESID 95 (M): H 8.080 8.080 8.026 0.054 RESID 96 (H): N 119.198 119.198 115.897 3.301 RESID 96 (H): HA 4.641 4.641 4.387 0.254 RESID 96 (H): C 175.568 175.568 176.295 -0.727 RESID 96 (H): CA 56.415 56.415 57.546 -1.131 RESID 96 (H): CB 30.204 30.204 29.334 0.870 RESID 96 (H): H 8.441 8.441 8.162 0.279 RESID 97 (G): N 107.376 107.376 107.300 0.076 RESID 97 (G): C 171.839 171.839 174.055 -2.216 RESID 97 (G): CA 45.353 45.353 44.746 0.607 RESID 97 (G): H 7.835 7.835 7.775 0.060 RESID 98 (L): N 117.924 117.924 120.548 -2.624 RESID 98 (L): HA 5.040 5.040 4.811 0.229 RESID 98 (L): C 176.180 176.180 176.538 -0.358 RESID 98 (L): CA 53.515 53.515 55.154 -1.639 RESID 98 (L): CB 44.480 44.480 43.174 1.306 RESID 98 (L): H 7.678 7.678 6.944 0.734 RESID 99 (R): N 125.090 125.090 124.846 0.244 RESID 99 (R): HA 4.374 4.374 4.448 -0.074 RESID 99 (R): C 173.637 173.637 174.188 -0.551 RESID 99 (R): CA 54.832 54.832 54.782 0.050 RESID 99 (R): CB 31.324 31.324 31.116 0.208 RESID 99 (R): H 8.672 8.672 9.090 -0.418 RESID 100 (I): N 125.119 125.119 124.425 0.694 RESID 100 (I): HA 4.205 4.205 5.107 -0.902 RESID 100 (I): C 173.489 173.489 175.109 -1.620 RESID 100 (I): CA 60.909 60.909 59.653 1.256 RESID 100 (I): CB 39.953 39.953 39.872 0.081 RESID 100 (I): H 8.063 8.063 8.066 -0.003 RESID 101 (F): N 125.171 125.171 125.390 -0.219 RESID 101 (F): HA 4.717 4.717 4.899 -0.182 RESID 101 (F): C 174.791 174.791 174.403 0.388 RESID 101 (F): CA 56.432 56.432 56.999 -0.567 RESID 101 (F): CB 40.118 40.118 42.600 -2.482 RESID 101 (F): H 8.984 8.984 9.207 -0.223 RESID 102 (T): N 115.901 115.901 113.379 2.522 RESID 102 (T): HA 5.122 5.122 4.974 0.148 RESID 102 (T): C 174.236 174.236 173.217 1.019 RESID 102 (T): CA 58.625 58.625 60.126 -1.501 RESID 102 (T): CB 69.201 69.201 71.230 -2.029 RESID 102 (T): H 8.503 8.503 8.235 0.268 RESID 103 (S): N 112.894 112.894 114.969 -2.075 RESID 103 (S): HA 4.650 4.650 4.575 0.075 RESID 103 (S): C 172.161 172.161 171.923 0.238 RESID 103 (S): CA 56.980 56.980 57.657 -0.677 RESID 103 (S): CB 65.058 65.058 65.291 -0.233 RESID 103 (S): H 8.271 8.271 7.870 0.401 RESID 104 (V): N 117.941 117.941 121.151 -3.210 RESID 104 (V): HA 4.655 4.655 4.717 -0.062 RESID 104 (V): C 174.270 174.270 173.905 0.365 RESID 104 (V): CA 58.442 58.442 58.260 0.182 RESID 104 (V): CB 32.695 32.695 35.601 -2.906 RESID 104 (V): H 8.219 8.219 8.384 -0.165 RESID 105 (P): HA 4.251 4.251 4.627 -0.376 RESID 105 (P): C 176.123 176.123 175.611 0.512 RESID 105 (P): CA 62.783 62.783 62.975 -0.192 RESID 105 (P): CB 31.632 31.632 32.487 -0.855 RESID 106 (K): N 123.090 123.090 124.373 -1.283 RESID 106 (K): HA 4.135 4.135 4.543 -0.408 RESID 106 (K): C 175.457 175.457 176.278 -0.821 RESID 106 (K): CA 56.133 56.133 54.794 1.339 RESID 106 (K): CB 32.573 32.573 32.595 -0.022 RESID 106 (K): H 8.446 8.446 8.537 -0.091 N HA C CA CB H RESID 29 (Q): 3.082 -0.141 1.415 0.774 -1.567 -0.036 RESID 30 (T): 2.672 -0.177 -0.582 0.554 -0.954 0.898 RESID 31 (E): -1.772 -0.272 0.924 -0.052 -0.372 0.005 RESID 32 (G): -1.473 ----- -0.602 0.225 ----- -0.089 RESID 33 (E): -2.472 -0.308 1.872 -0.588 0.053 -0.345 RESID 34 (L): 3.174 -0.274 -0.511 0.639 -0.205 0.838 RESID 35 (R): 1.250 -0.041 -0.373 -0.191 -0.087 0.323 RESID 36 (V): -0.539 -0.478 -0.874 0.004 0.154 -0.445 RESID 37 (T): -1.257 0.329 -2.415 1.238 -0.329 -0.154 RESID 38 (Q): -0.314 -0.324 -0.360 0.542 -0.504 -0.148 RESID 39 (I): -0.265 -0.501 0.116 0.646 -0.086 0.197 RESID 40 (L): -3.875 -0.077 -1.097 -0.905 0.326 -0.561 RESID 41 (K): 1.642 -0.284 0.354 -0.664 -0.207 0.647 RESID 42 (E): -1.340 -0.273 0.105 0.268 -0.610 -0.005 RESID 43 (K): -1.348 0.035 -1.285 -0.686 -0.174 -0.378 RESID 44 (F): 1.478 -0.194 -0.137 1.118 -1.014 0.329 RESID 45 (P): ----- -0.063 0.343 -0.110 -0.054 ----- RESID 46 (R): -0.790 -0.114 0.095 -0.305 -0.751 0.239 RESID 47 (A): 1.934 -0.117 -0.234 0.551 -1.496 0.147 RESID 48 (T): 0.928 -0.188 0.914 -0.412 -2.088 -0.042 RESID 49 (A): -2.183 -0.344 0.309 1.583 -0.302 -0.127 RESID 50 (I): 4.780 -0.574 -0.251 0.730 1.132 -0.203 RESID 51 (K): 3.952 -0.210 0.357 0.664 -0.445 0.405 RESID 52 (V): 6.825 -0.565 -1.172 0.521 -1.070 0.048 RESID 53 (T): 1.194 0.087 0.270 -0.635 -0.191 -0.043 RESID 54 (D): 3.222 0.045 0.323 0.000 -1.464 2.438 RESID 55 (I): 4.643 0.113 -0.424 1.114 -1.732 0.112 RESID 56 (S): 0.880 0.012 0.054 -0.642 1.211 0.959 RESID 57 (G): 1.263 ----- 0.173 -0.057 ----- 0.038 RESID 58 (G): -0.133 ----- 0.951 0.318 ----- 0.037 RESID 59 (C): -4.401 -0.125 -0.046 -1.333 -2.465 -0.866 RESID 60 (G): 3.315 ----- -1.756 -0.676 ----- 0.944 RESID 61 (A): -0.844 -0.181 0.268 -0.556 -0.215 -0.233 RESID 62 (M): -3.196 0.339 -0.553 -0.919 1.691 -0.404 RESID 63 (Y): -1.411 -0.035 -0.876 -0.075 -0.499 -0.457 RESID 64 (E): 0.137 0.120 -0.676 -1.337 0.542 0.334 RESID 65 (I): 2.039 -0.338 -1.051 -1.225 -1.247 -0.173 RESID 66 (K): -1.070 0.295 0.049 -1.205 -0.668 0.267 RESID 67 (I): -1.691 -0.259 -2.141 0.158 -0.428 -0.741 RESID 68 (E): 5.388 0.062 1.304 -2.561 -0.788 -0.206 RESID 69 (S): -5.606 -0.314 0.771 0.827 -2.105 -0.216 RESID 70 (E): 1.543 -0.202 0.294 -0.098 -0.176 0.472 RESID 71 (E): 0.888 -0.217 -1.761 0.136 -0.743 1.485 RESID 72 (F): -3.483 -0.028 -1.248 -2.669 -1.116 -0.902 RESID 73 (K): 0.890 -0.296 -1.755 -0.125 0.477 -0.327 RESID 74 (E): -3.902 -0.456 -0.723 1.141 -1.100 0.325 RESID 75 (K): -3.175 0.067 1.052 -0.865 -0.028 -0.346 RESID 76 (R): 0.115 0.022 0.675 -0.475 -0.344 0.109 RESID 77 (T): ----- 0.088 -1.293 0.436 -0.289 ----- RESID 78 (V): -5.394 -0.351 0.540 -0.525 -0.859 0.136 RESID 79 (Q): 2.414 -0.023 -0.272 -1.008 0.818 -1.680 RESID 80 (Q): -0.021 -0.174 -0.353 -0.402 -1.577 -0.283 RESID 81 (H): -2.473 -0.051 0.061 0.096 0.389 0.447 RESID 82 (Q): 1.070 0.062 -0.174 0.142 -0.496 -0.426 RESID 83 (M): 0.663 -0.222 0.417 0.121 1.300 0.051 RESID 84 (V): 1.876 -0.483 -1.491 1.193 0.344 -0.324 RESID 85 (N): -0.955 -0.389 0.586 0.177 -0.318 0.394 RESID 86 (Q): -1.584 -0.294 0.515 1.034 -0.391 0.074 RESID 87 (A): -0.493 -0.204 -0.422 -0.463 -0.457 -0.149 RESID 88 (L): 1.314 -0.524 0.006 0.725 0.986 -0.322 RESID 89 (K): -2.589 -0.024 -0.446 -0.536 -0.013 -0.351 RESID 90 (E): 0.077 -0.140 -0.810 -0.831 -0.972 -0.412 RESID 91 (E): -0.370 -0.061 -0.838 -1.299 -0.105 -0.096 RESID 92 (I): -1.674 -0.339 -0.008 -0.383 -1.234 -0.465 RESID 93 (K): -3.128 -0.180 -0.096 -0.800 -0.722 -0.575 RESID 94 (E): -3.354 -0.138 -0.751 -1.443 1.771 -0.539 RESID 95 (M): 2.826 0.024 -1.216 -0.260 0.323 0.054 RESID 96 (H): 3.301 0.254 -0.727 -1.131 0.870 0.279 RESID 97 (G): 0.076 ----- -2.216 0.607 ----- 0.060 RESID 98 (L): -2.624 0.229 -0.358 -1.639 1.306 0.734 RESID 99 (R): 0.244 -0.074 -0.551 0.050 0.208 -0.418 RESID 100 (I): 0.694 -0.902 -1.620 1.256 0.081 -0.003 RESID 101 (F): -0.219 -0.182 0.388 -0.567 -2.482 -0.223 RESID 102 (T): 2.522 0.148 1.019 -1.501 -2.029 0.268 RESID 103 (S): -2.075 0.075 0.238 -0.677 -0.233 0.401 RESID 104 (V): -3.210 -0.062 0.365 0.182 -2.906 -0.165 RESID 105 (P): ----- -0.376 0.512 -0.192 -0.855 ----- RESID 106 (K): -1.283 -0.408 -0.821 1.339 -0.022 -0.091 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 75 Average Difference: 0.049 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 84 Average Difference: 0.127 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 79 Average Difference: 0.231 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 79 Average Difference: 0.161 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 74 Average Difference: 0.409 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 75 Average Difference: -0.007 +/- 0.553 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.062 0.212 RESID 28 (T): C 174.236 174.236 173.134 1.102 RESID 28 (T): CA 61.643 61.643 62.388 -0.745 RESID 28 (T): CB 69.482 69.482 69.444 0.038 RESID 29 (Q): N 123.443 123.443 120.046 3.397 RESID 29 (Q): HA 4.673 4.673 4.581 0.092 RESID 29 (Q): C 176.344 176.344 174.624 1.720 RESID 29 (Q): CA 55.783 55.783 55.401 0.382 RESID 29 (Q): CB 31.427 31.427 32.166 -0.739 RESID 29 (Q): H 8.394 8.394 8.474 -0.080 RESID 30 (T): N 114.633 114.633 110.813 3.820 RESID 30 (T): HA 4.389 4.389 4.673 -0.284 RESID 30 (T): C 174.880 174.880 175.593 -0.713 RESID 30 (T): CA 60.544 60.544 59.967 0.577 RESID 30 (T): CB 70.437 70.437 70.970 -0.533 RESID 30 (T): H 9.253 9.253 8.194 1.059 RESID 31 (E): N 120.392 120.392 121.246 -0.854 RESID 31 (E): HA 3.919 3.919 4.160 -0.241 RESID 31 (E): C 179.428 179.428 178.389 1.039 RESID 31 (E): CA 59.539 59.539 59.054 0.485 RESID 31 (E): CB 28.871 28.871 29.404 -0.533 RESID 31 (E): H 8.901 8.901 8.986 -0.085 RESID 32 (G): N 107.333 107.333 108.675 -1.342 RESID 32 (G): C 175.276 175.276 175.693 -0.417 RESID 32 (G): CA 46.973 46.973 46.415 0.558 RESID 32 (G): H 8.551 8.551 8.583 -0.032 RESID 33 (E): N 120.504 120.504 122.814 -2.310 RESID 33 (E): HA 3.578 3.578 3.864 -0.286 RESID 33 (E): C 180.760 180.760 178.705 2.055 RESID 33 (E): CA 59.356 59.356 59.861 -0.505 RESID 33 (E): CB 29.835 29.835 29.770 0.064 RESID 33 (E): H 8.094 8.094 8.450 -0.356 RESID 34 (L): N 121.855 121.855 118.849 3.006 RESID 34 (L): HA 3.812 3.812 4.036 -0.224 RESID 34 (L): C 178.510 178.510 178.881 -0.371 RESID 34 (L): CA 58.122 58.122 57.715 0.408 RESID 34 (L): CB 41.337 41.337 41.425 -0.088 RESID 34 (L): H 8.281 8.281 7.595 0.686 RESID 35 (R): N 121.316 121.316 119.883 1.433 RESID 35 (R): HA 3.934 3.934 3.943 -0.009 RESID 35 (R): C 178.409 178.409 178.790 -0.381 RESID 35 (R): CA 59.175 59.175 59.336 -0.161 RESID 35 (R): CB 29.798 29.798 29.872 -0.074 RESID 35 (R): H 8.203 8.203 7.582 0.621 RESID 36 (V): N 118.084 118.084 118.436 -0.352 RESID 36 (V): HA 3.182 3.182 3.628 -0.446 RESID 36 (V): C 177.214 177.214 177.961 -0.747 RESID 36 (V): CA 66.712 66.712 66.744 -0.032 RESID 36 (V): CB 31.040 31.040 31.268 -0.228 RESID 36 (V): H 8.127 8.127 8.540 -0.413 RESID 37 (T): N 115.067 115.067 116.729 -1.662 RESID 37 (T): HA 4.281 4.281 3.901 0.380 RESID 37 (T): C 174.631 174.631 176.893 -2.262 RESID 37 (T): CA 68.220 68.220 67.149 1.071 RESID 37 (T): CB 68.024 68.024 68.433 -0.409 RESID 37 (T): H 7.766 7.766 7.894 -0.128 RESID 38 (Q): N 119.900 119.900 119.930 -0.030 RESID 38 (Q): HA 3.780 3.780 4.122 -0.342 RESID 38 (Q): C 178.410 178.410 177.954 0.456 RESID 38 (Q): CA 58.951 58.951 58.816 0.135 RESID 38 (Q): CB 27.478 27.478 28.413 -0.935 RESID 38 (Q): H 7.975 7.975 8.289 -0.314 RESID 39 (I): N 119.603 119.603 117.796 1.807 RESID 39 (I): HA 3.649 3.649 3.941 -0.292 RESID 39 (I): C 178.334 178.334 177.375 0.959 RESID 39 (I): CA 64.519 64.519 63.583 0.936 RESID 39 (I): CB 37.924 37.924 38.507 -0.583 RESID 39 (I): H 7.757 7.757 7.502 0.255 RESID 40 (L): N 117.998 117.998 121.997 -3.999 RESID 40 (L): HA 3.983 3.983 4.054 -0.071 RESID 40 (L): C 178.009 178.009 179.063 -1.054 RESID 40 (L): CA 57.879 57.879 58.733 -0.854 RESID 40 (L): CB 41.708 41.708 41.391 0.317 RESID 40 (L): H 7.950 7.950 8.463 -0.513 RESID 41 (K): N 119.079 119.079 116.232 2.847 RESID 41 (K): HA 3.778 3.778 4.083 -0.305 RESID 41 (K): C 178.645 178.645 177.538 1.107 RESID 41 (K): CA 58.853 58.853 58.925 -0.072 RESID 41 (K): CB 31.973 31.973 32.130 -0.157 RESID 41 (K): H 8.506 8.506 7.706 0.800 RESID 42 (E): N 116.511 116.511 116.614 -0.103 RESID 42 (E): HA 3.902 3.902 4.271 -0.368 RESID 42 (E): C 178.350 178.350 178.150 0.200 RESID 42 (E): CA 58.222 58.222 57.387 0.835 RESID 42 (E): CB 29.245 29.245 30.577 -1.332 RESID 42 (E): H 7.394 7.394 7.581 -0.187 RESID 43 (K): N 116.802 116.802 118.192 -1.390 RESID 43 (K): HA 3.920 3.920 3.934 -0.014 RESID 43 (K): C 175.427 175.427 176.326 -0.899 RESID 43 (K): CA 56.066 56.066 56.839 -0.773 RESID 43 (K): CB 32.406 32.406 32.848 -0.442 RESID 43 (K): H 7.825 7.825 7.858 -0.033 RESID 44 (F): N 117.654 117.654 115.206 2.448 RESID 44 (F): HA 4.814 4.814 5.060 -0.246 RESID 44 (F): C 173.725 173.725 173.928 -0.203 RESID 44 (F): CA 56.062 56.062 55.124 0.938 RESID 44 (F): CB 37.238 37.238 38.373 -1.135 RESID 44 (F): H 8.130 8.130 7.878 0.252 RESID 45 (P): HA 4.459 4.459 4.321 0.138 RESID 45 (P): C 178.342 178.342 177.386 0.956 RESID 45 (P): CA 64.184 64.184 64.417 -0.233 RESID 45 (P): CB 31.655 31.655 31.695 -0.040 RESID 46 (R): N 116.625 116.625 117.472 -0.847 RESID 46 (R): HA 4.288 4.288 4.280 0.008 RESID 46 (R): C 176.710 176.710 176.294 0.416 RESID 46 (R): CA 54.969 54.969 56.817 -1.848 RESID 46 (R): CB 29.210 29.210 30.270 -1.060 RESID 46 (R): H 8.710 8.710 8.391 0.319 RESID 47 (A): N 124.605 124.605 121.113 3.492 RESID 47 (A): HA 4.254 4.254 4.584 -0.330 RESID 47 (A): C 178.076 178.076 177.877 0.199 RESID 47 (A): CA 53.507 53.507 52.088 1.419 RESID 47 (A): CB 18.129 18.129 19.802 -1.673 RESID 47 (A): H 7.738 7.738 7.451 0.287 RESID 48 (T): N 114.737 114.737 115.586 -0.849 RESID 48 (T): HA 4.146 4.146 4.279 -0.133 RESID 48 (T): C 175.612 175.612 174.875 0.737 RESID 48 (T): CA 62.417 62.417 62.564 -0.147 RESID 48 (T): CB 68.210 68.210 70.326 -2.116 RESID 48 (T): H 8.515 8.515 8.708 -0.193 RESID 49 (A): N 122.515 122.515 123.673 -1.158 RESID 49 (A): HA 4.455 4.455 4.770 -0.315 RESID 49 (A): C 175.168 175.168 174.918 0.250 RESID 49 (A): CA 52.868 52.868 51.180 1.688 RESID 49 (A): CB 21.159 21.159 21.470 -0.311 RESID 49 (A): H 7.431 7.431 7.566 -0.135 RESID 50 (I): N 121.551 121.551 117.494 4.057 RESID 50 (I): HA 4.532 4.532 5.173 -0.641 RESID 50 (I): C 174.140 174.140 174.283 -0.143 RESID 50 (I): CA 61.184 61.184 60.556 0.628 RESID 50 (I): CB 41.809 41.809 40.227 1.582 RESID 50 (I): H 8.130 8.130 8.226 -0.096 RESID 51 (K): N 129.068 129.068 124.372 4.696 RESID 51 (K): HA 4.545 4.545 4.723 -0.178 RESID 51 (K): C 173.919 173.919 173.636 0.283 RESID 51 (K): CA 55.426 55.426 54.839 0.587 RESID 51 (K): CB 35.349 35.349 35.948 -0.599 RESID 51 (K): H 9.165 9.165 8.816 0.349 RESID 52 (V): N 128.257 128.257 121.845 6.412 RESID 52 (V): HA 4.736 4.736 5.034 -0.298 RESID 52 (V): C 174.502 174.502 175.647 -1.145 RESID 52 (V): CA 60.864 60.864 60.489 0.374 RESID 52 (V): CB 33.819 33.819 34.780 -0.961 RESID 52 (V): H 8.504 8.504 8.515 -0.011 RESID 53 (T): N 121.708 121.708 120.071 1.637 RESID 53 (T): HA 4.788 4.788 4.660 0.128 RESID 53 (T): C 173.526 173.526 172.974 0.552 RESID 53 (T): CA 60.532 60.532 61.761 -1.229 RESID 53 (T): CB 71.567 71.567 72.559 -0.992 RESID 53 (T): H 8.855 8.855 9.079 -0.224 RESID 54 (D): N 130.748 130.748 126.099 4.649 RESID 54 (D): HA 4.404 4.404 4.605 -0.201 RESID 54 (D): C 176.566 176.566 176.330 0.236 RESID 54 (D): CA 54.463 54.463 53.581 0.882 RESID 54 (D): CB 39.418 39.418 41.598 -2.180 RESID 54 (D): H 11.385 11.385 8.963 2.422 RESID 55 (I): N 123.664 123.664 118.424 5.240 RESID 55 (I): HA 4.652 4.652 4.494 0.158 RESID 55 (I): C 175.057 175.057 175.041 0.016 RESID 55 (I): CA 61.001 61.001 60.056 0.945 RESID 55 (I): CB 36.276 36.276 37.893 -1.617 RESID 55 (I): H 7.937 7.937 7.937 0.000 RESID 56 (S): N 117.981 117.981 117.014 0.967 RESID 56 (S): HA 4.662 4.662 4.782 -0.120 RESID 56 (S): C 175.119 175.119 175.224 -0.105 RESID 56 (S): CA 56.523 56.523 56.840 -0.317 RESID 56 (S): CB 64.537 64.537 63.402 1.135 RESID 56 (S): H 9.400 9.400 8.559 0.841 RESID 57 (G): N 111.641 111.641 111.183 0.458 RESID 57 (G): C 175.080 175.080 174.684 0.396 RESID 57 (G): CA 46.060 46.060 46.251 -0.191 RESID 57 (G): H 8.516 8.516 8.348 0.168 RESID 58 (G): N 106.115 106.115 105.904 0.211 RESID 58 (G): C 174.502 174.502 173.662 0.840 RESID 58 (G): CA 45.570 45.570 44.794 0.776 RESID 58 (G): H 7.661 7.661 7.903 -0.242 RESID 59 (C): N 114.761 114.761 118.958 -4.197 RESID 59 (C): HA 4.473 4.473 4.578 -0.105 RESID 59 (C): C 175.368 175.368 175.335 0.033 RESID 59 (C): CA 58.541 58.541 58.941 -0.400 RESID 59 (C): CB 27.770 27.770 30.162 -2.392 RESID 59 (C): H 7.020 7.020 7.781 -0.761 RESID 60 (G): N 113.138 113.138 110.194 2.944 RESID 60 (G): C 172.663 172.663 174.687 -2.024 RESID 60 (G): CA 45.436 45.436 45.843 -0.407 RESID 60 (G): H 9.370 9.370 8.421 0.949 RESID 61 (A): N 120.750 120.750 121.665 -0.915 RESID 61 (A): HA 4.216 4.216 4.305 -0.089 RESID 61 (A): C 177.156 177.156 176.531 0.625 RESID 61 (A): CA 52.548 52.548 53.395 -0.847 RESID 61 (A): CB 19.803 19.803 19.692 0.112 RESID 61 (A): H 7.730 7.730 7.995 -0.265 RESID 62 (M): N 114.614 114.614 116.595 -1.981 RESID 62 (M): HA 4.854 4.854 4.581 0.273 RESID 62 (M): C 173.703 173.703 174.281 -0.578 RESID 62 (M): CA 54.507 54.507 54.816 -0.309 RESID 62 (M): CB 36.533 36.533 35.988 0.545 RESID 62 (M): H 7.077 7.077 7.406 -0.329 RESID 63 (Y): N 118.752 118.752 119.801 -1.049 RESID 63 (Y): HA 5.265 5.265 5.258 0.007 RESID 63 (Y): C 173.969 173.969 174.338 -0.369 RESID 63 (Y): CA 56.523 56.523 56.729 -0.206 RESID 63 (Y): CB 42.229 42.229 43.080 -0.851 RESID 63 (Y): H 7.568 7.568 8.410 -0.842 RESID 64 (E): N 122.144 122.144 122.853 -0.709 RESID 64 (E): HA 5.245 5.245 5.238 0.007 RESID 64 (E): C 175.035 175.035 175.266 -0.231 RESID 64 (E): CA 54.650 54.650 55.134 -0.484 RESID 64 (E): CB 32.466 32.466 31.827 0.639 RESID 64 (E): H 9.509 9.509 9.139 0.370 RESID 65 (I): N 128.373 128.373 128.148 0.225 RESID 65 (I): HA 4.607 4.607 4.962 -0.355 RESID 65 (I): C 173.304 173.304 174.456 -1.152 RESID 65 (I): CA 59.082 59.082 60.276 -1.194 RESID 65 (I): CB 40.172 40.172 41.566 -1.394 RESID 65 (I): H 9.125 9.125 9.329 -0.204 RESID 66 (K): N 126.873 126.873 127.074 -0.201 RESID 66 (K): HA 5.516 5.516 5.345 0.171 RESID 66 (K): C 175.346 175.346 175.305 0.041 RESID 66 (K): CA 54.330 54.330 55.507 -1.177 RESID 66 (K): CB 33.857 33.857 35.263 -1.406 RESID 66 (K): H 8.990 8.990 8.926 0.064 RESID 67 (I): N 121.723 121.723 122.577 -0.854 RESID 67 (I): HA 4.904 4.904 5.261 -0.357 RESID 67 (I): C 172.593 172.593 174.619 -2.026 RESID 67 (I): CA 59.301 59.301 59.138 0.163 RESID 67 (I): CB 41.682 41.682 42.471 -0.789 RESID 67 (I): H 8.292 8.292 9.111 -0.819 RESID 68 (E): N 129.053 129.053 123.640 5.413 RESID 68 (E): HA 5.271 5.271 5.203 0.068 RESID 68 (E): C 175.745 175.745 174.434 1.311 RESID 68 (E): CA 53.325 53.325 56.039 -2.714 RESID 68 (E): CB 32.772 32.772 33.334 -0.562 RESID 68 (E): H 8.577 8.577 8.574 0.003 RESID 69 (S): N 115.327 115.327 120.415 -5.088 RESID 69 (S): HA 4.672 4.672 4.838 -0.166 RESID 69 (S): C 175.271 175.271 173.866 1.405 RESID 69 (S): CA 57.391 57.391 56.970 0.421 RESID 69 (S): CB 62.943 62.943 65.132 -2.189 RESID 69 (S): H 8.743 8.743 9.371 -0.628 RESID 70 (E): N 129.533 129.533 127.089 2.444 RESID 70 (E): HA 4.055 4.055 4.095 -0.040 RESID 70 (E): C 177.987 177.987 177.666 0.321 RESID 70 (E): CA 58.657 58.657 59.417 -0.760 RESID 70 (E): CB 29.161 29.161 29.909 -0.748 RESID 70 (E): H 9.744 9.744 9.183 0.561 RESID 71 (E): N 119.504 119.504 117.557 1.947 RESID 71 (E): HA 3.932 3.932 4.159 -0.227 RESID 71 (E): C 176.098 176.098 178.015 -1.917 RESID 71 (E): CA 57.939 57.939 58.366 -0.427 RESID 71 (E): CB 28.561 28.561 28.734 -0.173 RESID 71 (E): H 8.999 8.999 7.642 1.357 RESID 72 (F): N 115.889 115.889 119.186 -3.297 RESID 72 (F): HA 4.529 4.529 4.649 -0.120 RESID 72 (F): C 175.140 175.140 176.743 -1.603 RESID 72 (F): CA 55.493 55.493 57.905 -2.412 RESID 72 (F): CB 37.633 37.633 38.578 -0.945 RESID 72 (F): H 6.983 6.983 8.015 -1.032 RESID 73 (K): N 120.336 120.336 119.134 1.202 RESID 73 (K): HA 3.900 3.900 4.140 -0.240 RESID 73 (K): C 176.137 176.137 177.734 -1.597 RESID 73 (K): CA 58.442 58.442 58.976 -0.534 RESID 73 (K): CB 32.609 32.609 32.095 0.514 RESID 73 (K): H 7.501 7.501 7.532 -0.031 RESID 74 (E): N 115.890 115.890 120.204 -4.314 RESID 74 (E): HA 3.904 3.904 4.454 -0.550 RESID 74 (E): C 175.048 175.048 175.574 -0.526 RESID 74 (E): CA 57.117 57.117 55.817 1.300 RESID 74 (E): CB 27.154 27.154 28.103 -0.949 RESID 74 (E): H 8.745 8.745 8.447 0.298 RESID 75 (K): N 117.415 117.415 120.505 -3.090 RESID 75 (K): HA 4.612 4.612 4.523 0.089 RESID 75 (K): C 176.881 176.881 174.965 1.916 RESID 75 (K): CA 53.781 53.781 54.618 -0.837 RESID 75 (K): CB 34.664 34.664 34.959 -0.295 RESID 75 (K): H 7.440 7.440 7.632 -0.192 RESID 76 (R): N 122.653 122.653 121.824 0.829 RESID 76 (R): HA 4.347 4.347 4.282 0.065 RESID 76 (R): C 178.209 178.209 177.615 0.594 RESID 76 (R): CA 55.381 55.381 56.115 -0.734 RESID 76 (R): CB 30.540 30.540 30.536 0.004 RESID 76 (R): H 8.792 8.792 8.693 0.099 RESID 77 (T): HA 3.819 3.819 3.703 0.116 RESID 77 (T): C 175.434 175.434 176.519 -1.085 RESID 77 (T): CA 67.427 67.427 67.113 0.314 RESID 77 (T): CB 67.981 67.981 68.573 -0.592 RESID 78 (V): N 116.135 116.135 121.169 -5.034 RESID 78 (V): HA 3.607 3.607 3.848 -0.241 RESID 78 (V): C 177.854 177.854 177.492 0.362 RESID 78 (V): CA 65.341 65.341 65.707 -0.366 RESID 78 (V): CB 30.773 30.773 31.567 -0.794 RESID 78 (V): H 8.291 8.291 8.164 0.127 RESID 79 (Q): N 119.013 119.013 118.764 0.249 RESID 79 (Q): HA 4.107 4.107 4.035 0.072 RESID 79 (Q): C 178.535 178.535 178.497 0.038 RESID 79 (Q): CA 58.076 58.076 59.705 -1.629 RESID 79 (Q): CB 29.176 29.176 28.527 0.649 RESID 79 (Q): H 6.710 6.710 8.354 -1.644 RESID 80 (Q): N 119.825 119.825 118.968 0.857 RESID 80 (Q): HA 3.954 3.954 4.108 -0.154 RESID 80 (Q): C 177.940 177.940 178.664 -0.724 RESID 80 (Q): CA 58.465 58.465 59.041 -0.576 RESID 80 (Q): CB 26.975 26.975 28.480 -1.504 RESID 80 (Q): H 7.939 7.939 8.216 -0.277 RESID 81 (H): N 116.655 116.655 118.715 -2.060 RESID 81 (H): HA 3.951 3.951 4.017 -0.066 RESID 81 (H): C 177.811 177.811 177.736 0.075 RESID 81 (H): CA 58.762 58.762 58.577 0.185 RESID 81 (H): CB 30.169 30.169 29.808 0.361 RESID 81 (H): H 8.306 8.306 8.099 0.207 RESID 82 (Q): N 119.582 119.582 119.157 0.425 RESID 82 (Q): HA 4.091 4.091 4.050 0.041 RESID 82 (Q): C 178.018 178.018 178.204 -0.186 RESID 82 (Q): CA 58.932 58.932 58.568 0.364 RESID 82 (Q): CB 27.469 27.469 27.926 -0.457 RESID 82 (Q): H 7.934 7.934 8.398 -0.464 RESID 83 (M): N 117.992 117.992 118.005 -0.013 RESID 83 (M): HA 4.064 4.064 4.247 -0.183 RESID 83 (M): C 179.230 179.230 178.755 0.475 RESID 83 (M): CA 59.465 59.465 59.815 -0.350 RESID 83 (M): CB 34.026 34.026 32.694 1.332 RESID 83 (M): H 7.928 7.928 7.891 0.037 RESID 84 (V): N 120.650 120.650 119.073 1.577 RESID 84 (V): HA 3.580 3.580 4.004 -0.424 RESID 84 (V): C 176.333 176.333 177.960 -1.627 RESID 84 (V): CA 66.895 66.895 65.788 1.107 RESID 84 (V): CB 31.189 31.189 30.844 0.345 RESID 84 (V): H 7.444 7.444 7.762 -0.318 RESID 85 (N): N 117.636 117.636 118.489 -0.853 RESID 85 (N): HA 4.060 4.060 4.366 -0.306 RESID 85 (N): C 178.004 178.004 177.469 0.535 RESID 85 (N): CA 56.797 56.797 56.789 0.007 RESID 85 (N): CB 38.563 38.563 38.704 -0.141 RESID 85 (N): H 8.354 8.354 8.142 0.212 RESID 86 (Q): N 116.916 116.916 119.296 -2.380 RESID 86 (Q): HA 3.842 3.842 4.114 -0.272 RESID 86 (Q): C 178.163 178.163 177.844 0.319 RESID 86 (Q): CA 58.442 58.442 58.232 0.210 RESID 86 (Q): CB 27.820 27.820 28.560 -0.740 RESID 86 (Q): H 8.524 8.524 8.496 0.028 RESID 87 (A): N 120.266 120.266 121.658 -1.392 RESID 87 (A): HA 3.984 3.984 4.120 -0.136 RESID 87 (A): C 178.159 178.159 178.620 -0.461 RESID 87 (A): CA 54.238 54.238 54.899 -0.661 RESID 87 (A): CB 18.578 18.578 18.999 -0.421 RESID 87 (A): H 7.484 7.484 7.789 -0.305 RESID 88 (L): N 113.307 113.307 113.751 -0.444 RESID 88 (L): HA 4.354 4.354 4.631 -0.277 RESID 88 (L): C 177.310 177.310 177.687 -0.377 RESID 88 (L): CA 54.113 54.113 54.525 -0.412 RESID 88 (L): CB 42.346 42.346 41.264 1.082 RESID 88 (L): H 7.196 7.196 7.507 -0.311 RESID 89 (K): N 120.127 120.127 122.668 -2.541 RESID 89 (K): HA 3.966 3.966 4.172 -0.206 RESID 89 (K): C 177.161 177.161 177.518 -0.357 RESID 89 (K): CA 59.402 59.402 59.413 -0.011 RESID 89 (K): CB 32.105 32.105 32.194 -0.089 RESID 89 (K): H 7.338 7.338 7.656 -0.318 RESID 90 (E): N 115.917 115.917 116.126 -0.209 RESID 90 (E): HA 4.092 4.092 4.245 -0.153 RESID 90 (E): C 176.879 176.879 177.227 -0.348 RESID 90 (E): CA 57.387 57.387 57.568 -0.181 RESID 90 (E): CB 28.809 28.809 29.752 -0.943 RESID 90 (E): H 8.240 8.240 8.315 -0.075 RESID 91 (E): N 118.001 118.001 118.421 -0.420 RESID 91 (E): HA 4.203 4.203 4.434 -0.231 RESID 91 (E): C 176.544 176.544 176.971 -0.427 RESID 91 (E): CA 56.723 56.723 56.973 -0.250 RESID 91 (E): CB 30.720 30.720 32.111 -1.391 RESID 91 (E): H 7.640 7.640 7.933 -0.293 RESID 92 (I): N 118.184 118.184 120.474 -2.290 RESID 92 (I): HA 4.092 4.092 4.407 -0.315 RESID 92 (I): C 175.564 175.564 175.341 0.223 RESID 92 (I): CA 59.988 59.988 60.643 -0.655 RESID 92 (I): CB 37.540 37.540 40.081 -2.542 RESID 92 (I): H 7.903 7.903 8.443 -0.540 RESID 93 (K): N 122.921 122.921 125.186 -2.265 RESID 93 (K): HA 4.089 4.089 4.337 -0.248 RESID 93 (K): C 177.055 177.055 176.678 0.377 RESID 93 (K): CA 57.726 57.726 57.780 -0.054 RESID 93 (K): CB 32.115 32.115 33.012 -0.897 RESID 93 (K): H 8.047 8.047 8.663 -0.616 RESID 94 (E): N 117.376 117.376 120.453 -3.077 RESID 94 (E): HA 4.295 4.295 4.432 -0.137 RESID 94 (E): C 175.931 175.931 176.357 -0.426 RESID 94 (E): CA 55.335 55.335 55.984 -0.649 RESID 94 (E): CB 29.133 29.133 27.375 1.758 RESID 94 (E): H 7.884 7.884 8.368 -0.484 RESID 95 (M): N 120.642 120.642 118.044 2.598 RESID 95 (M): HA 4.275 4.275 4.229 0.046 RESID 95 (M): C 176.100 176.100 176.303 -0.203 RESID 95 (M): CA 56.024 56.024 55.478 0.546 RESID 95 (M): CB 32.118 32.118 31.826 0.292 RESID 95 (M): H 8.080 8.080 7.703 0.377 RESID 96 (H): N 119.198 119.198 114.588 4.610 RESID 96 (H): HA 4.641 4.641 4.371 0.270 RESID 96 (H): C 175.568 175.568 176.055 -0.487 RESID 96 (H): CA 56.415 56.415 57.121 -0.706 RESID 96 (H): CB 30.204 30.204 29.672 0.532 RESID 96 (H): H 8.441 8.441 7.813 0.628 RESID 97 (G): N 107.376 107.376 106.965 0.411 RESID 97 (G): C 171.839 171.839 173.594 -1.755 RESID 97 (G): CA 45.353 45.353 44.773 0.580 RESID 97 (G): H 7.835 7.835 7.874 -0.039 RESID 98 (L): N 117.924 117.924 121.163 -3.239 RESID 98 (L): HA 5.040 5.040 4.945 0.095 RESID 98 (L): C 176.180 176.180 176.199 -0.019 RESID 98 (L): CA 53.515 53.515 53.964 -0.449 RESID 98 (L): CB 44.480 44.480 42.622 1.858 RESID 98 (L): H 7.678 7.678 7.253 0.425 RESID 99 (R): N 125.090 125.090 126.696 -1.606 RESID 99 (R): HA 4.374 4.374 4.387 -0.013 RESID 99 (R): C 173.637 173.637 174.123 -0.486 RESID 99 (R): CA 54.832 54.832 54.725 0.107 RESID 99 (R): CB 31.324 31.324 30.526 0.798 RESID 99 (R): H 8.672 8.672 9.040 -0.368 RESID 100 (I): N 125.119 125.119 123.707 1.412 RESID 100 (I): HA 4.205 4.205 5.073 -0.868 RESID 100 (I): C 173.489 173.489 175.129 -1.640 RESID 100 (I): CA 60.909 60.909 59.467 1.442 RESID 100 (I): CB 39.953 39.953 39.759 0.194 RESID 100 (I): H 8.063 8.063 7.789 0.274 RESID 101 (F): N 125.171 125.171 125.527 -0.356 RESID 101 (F): HA 4.717 4.717 4.941 -0.224 RESID 101 (F): C 174.791 174.791 174.446 0.345 RESID 101 (F): CA 56.432 56.432 56.984 -0.552 RESID 101 (F): CB 40.118 40.118 42.627 -2.509 RESID 101 (F): H 8.984 8.984 9.158 -0.174 RESID 102 (T): N 115.901 115.901 113.786 2.115 RESID 102 (T): HA 5.122 5.122 5.068 0.054 RESID 102 (T): C 174.236 174.236 173.362 0.874 RESID 102 (T): CA 58.625 58.625 59.665 -1.040 RESID 102 (T): CB 69.201 69.201 70.971 -1.770 RESID 102 (T): H 8.503 8.503 8.314 0.189 RESID 103 (S): N 112.894 112.894 114.995 -2.101 RESID 103 (S): HA 4.650 4.650 4.571 0.079 RESID 103 (S): C 172.161 172.161 171.984 0.177 RESID 103 (S): CA 56.980 56.980 57.103 -0.123 RESID 103 (S): CB 65.058 65.058 65.123 -0.065 RESID 103 (S): H 8.271 8.271 7.963 0.308 RESID 104 (V): N 117.941 117.941 120.416 -2.475 RESID 104 (V): HA 4.655 4.655 4.619 0.036 RESID 104 (V): C 174.270 174.270 173.653 0.617 RESID 104 (V): CA 58.442 58.442 58.205 0.237 RESID 104 (V): CB 32.695 32.695 35.544 -2.849 RESID 104 (V): H 8.219 8.219 8.343 -0.124 RESID 105 (P): HA 4.251 4.251 4.694 -0.443 RESID 105 (P): C 176.123 176.123 175.868 0.255 RESID 105 (P): CA 62.783 62.783 62.603 0.180 RESID 105 (P): CB 31.632 31.632 32.838 -1.206 RESID 106 (K): N 123.090 123.090 121.327 1.763 RESID 106 (K): HA 4.135 4.135 4.540 -0.405 RESID 106 (K): C 175.457 175.457 175.495 -0.038 RESID 106 (K): CA 56.133 56.133 55.747 0.386 RESID 106 (K): CB 32.573 32.573 33.103 -0.530 RESID 106 (K): H 8.446 8.446 8.463 -0.017 N HA C CA CB H RESID 29 (Q): 3.397 0.092 1.720 0.382 -0.739 -0.080 RESID 30 (T): 3.820 -0.284 -0.713 0.577 -0.533 1.059 RESID 31 (E): -0.854 -0.241 1.039 0.485 -0.533 -0.085 RESID 32 (G): -1.342 ----- -0.417 0.558 ----- -0.032 RESID 33 (E): -2.310 -0.286 2.055 -0.505 0.064 -0.356 RESID 34 (L): 3.006 -0.224 -0.371 0.408 -0.088 0.686 RESID 35 (R): 1.433 -0.009 -0.381 -0.161 -0.074 0.621 RESID 36 (V): -0.352 -0.446 -0.747 -0.032 -0.228 -0.413 RESID 37 (T): -1.662 0.380 -2.262 1.071 -0.409 -0.128 RESID 38 (Q): -0.030 -0.342 0.456 0.135 -0.935 -0.314 RESID 39 (I): 1.807 -0.292 0.959 0.936 -0.583 0.255 RESID 40 (L): -3.999 -0.071 -1.054 -0.854 0.317 -0.513 RESID 41 (K): 2.847 -0.305 1.107 -0.072 -0.157 0.800 RESID 42 (E): -0.103 -0.368 0.200 0.835 -1.332 -0.187 RESID 43 (K): -1.390 -0.014 -0.899 -0.773 -0.442 -0.033 RESID 44 (F): 2.448 -0.246 -0.203 0.938 -1.135 0.252 RESID 45 (P): ----- 0.138 0.956 -0.233 -0.040 ----- RESID 46 (R): -0.847 0.008 0.416 -1.848 -1.060 0.319 RESID 47 (A): 3.492 -0.330 0.199 1.419 -1.673 0.287 RESID 48 (T): -0.849 -0.133 0.737 -0.147 -2.116 -0.193 RESID 49 (A): -1.158 -0.315 0.250 1.688 -0.311 -0.135 RESID 50 (I): 4.057 -0.641 -0.143 0.628 1.582 -0.096 RESID 51 (K): 4.696 -0.178 0.283 0.587 -0.599 0.349 RESID 52 (V): 6.412 -0.298 -1.145 0.374 -0.961 -0.011 RESID 53 (T): 1.637 0.128 0.552 -1.229 -0.992 -0.224 RESID 54 (D): 4.649 -0.201 0.236 0.882 -2.180 2.422 RESID 55 (I): 5.240 0.158 0.016 0.945 -1.617 0.000 RESID 56 (S): 0.967 -0.120 -0.105 -0.317 1.135 0.841 RESID 57 (G): 0.458 ----- 0.396 -0.191 ----- 0.168 RESID 58 (G): 0.211 ----- 0.840 0.776 ----- -0.242 RESID 59 (C): -4.197 -0.105 0.033 -0.400 -2.392 -0.761 RESID 60 (G): 2.944 ----- -2.024 -0.407 ----- 0.949 RESID 61 (A): -0.915 -0.089 0.625 -0.847 0.112 -0.265 RESID 62 (M): -1.981 0.273 -0.578 -0.309 0.545 -0.329 RESID 63 (Y): -1.049 0.007 -0.369 -0.206 -0.851 -0.842 RESID 64 (E): -0.709 0.007 -0.231 -0.484 0.639 0.370 RESID 65 (I): 0.225 -0.355 -1.152 -1.194 -1.394 -0.204 RESID 66 (K): -0.201 0.171 0.041 -1.177 -1.406 0.064 RESID 67 (I): -0.854 -0.357 -2.026 0.163 -0.789 -0.819 RESID 68 (E): 5.413 0.068 1.311 -2.714 -0.562 0.003 RESID 69 (S): -5.088 -0.166 1.405 0.421 -2.189 -0.628 RESID 70 (E): 2.444 -0.040 0.321 -0.760 -0.748 0.561 RESID 71 (E): 1.947 -0.227 -1.917 -0.427 -0.173 1.357 RESID 72 (F): -3.297 -0.120 -1.603 -2.412 -0.945 -1.032 RESID 73 (K): 1.202 -0.240 -1.597 -0.534 0.514 -0.031 RESID 74 (E): -4.314 -0.550 -0.526 1.300 -0.949 0.298 RESID 75 (K): -3.090 0.089 1.916 -0.837 -0.295 -0.192 RESID 76 (R): 0.829 0.065 0.594 -0.734 0.004 0.099 RESID 77 (T): ----- 0.116 -1.085 0.314 -0.592 ----- RESID 78 (V): -5.034 -0.241 0.362 -0.366 -0.794 0.127 RESID 79 (Q): 0.249 0.072 0.038 -1.629 0.649 -1.644 RESID 80 (Q): 0.857 -0.154 -0.724 -0.576 -1.504 -0.277 RESID 81 (H): -2.060 -0.066 0.075 0.185 0.361 0.207 RESID 82 (Q): 0.425 0.041 -0.186 0.364 -0.457 -0.464 RESID 83 (M): -0.013 -0.183 0.475 -0.350 1.332 0.037 RESID 84 (V): 1.577 -0.424 -1.627 1.107 0.345 -0.318 RESID 85 (N): -0.853 -0.306 0.535 0.007 -0.141 0.212 RESID 86 (Q): -2.380 -0.272 0.319 0.210 -0.740 0.028 RESID 87 (A): -1.392 -0.136 -0.461 -0.661 -0.421 -0.305 RESID 88 (L): -0.444 -0.277 -0.377 -0.412 1.082 -0.311 RESID 89 (K): -2.541 -0.206 -0.357 -0.011 -0.089 -0.318 RESID 90 (E): -0.209 -0.153 -0.348 -0.181 -0.943 -0.075 RESID 91 (E): -0.420 -0.231 -0.427 -0.250 -1.391 -0.293 RESID 92 (I): -2.290 -0.315 0.223 -0.655 -2.542 -0.540 RESID 93 (K): -2.265 -0.248 0.377 -0.054 -0.897 -0.616 RESID 94 (E): -3.077 -0.137 -0.426 -0.649 1.758 -0.484 RESID 95 (M): 2.598 0.046 -0.203 0.546 0.292 0.377 RESID 96 (H): 4.610 0.270 -0.487 -0.706 0.532 0.628 RESID 97 (G): 0.411 ----- -1.755 0.580 ----- -0.039 RESID 98 (L): -3.239 0.095 -0.019 -0.449 1.858 0.425 RESID 99 (R): -1.606 -0.013 -0.486 0.107 0.798 -0.368 RESID 100 (I): 1.412 -0.868 -1.640 1.442 0.194 0.274 RESID 101 (F): -0.356 -0.224 0.345 -0.552 -2.509 -0.174 RESID 102 (T): 2.115 0.054 0.874 -1.040 -1.770 0.189 RESID 103 (S): -2.101 0.079 0.177 -0.123 -0.065 0.308 RESID 104 (V): -2.475 0.036 0.617 0.237 -2.849 -0.124 RESID 105 (P): ----- -0.443 0.255 0.180 -1.206 ----- RESID 106 (K): 1.763 -0.405 -0.038 0.386 -0.530 -0.017 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 75 Average Difference: -0.110 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 84 Average Difference: 0.124 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 79 Average Difference: 0.084 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 0.820 ppm Count: 79 Average Difference: 0.102 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 74 Average Difference: 0.496 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 75 Average Difference: -0.001 +/- 0.559 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.050 0.224 RESID 28 (T): C 174.236 174.236 172.912 1.324 RESID 28 (T): CA 61.643 61.643 62.608 -0.965 RESID 28 (T): CB 69.482 69.482 69.400 0.082 RESID 29 (Q): N 123.443 123.443 120.691 2.752 RESID 29 (Q): HA 4.673 4.673 4.657 0.016 RESID 29 (Q): C 176.344 176.344 175.578 0.766 RESID 29 (Q): CA 55.783 55.783 55.094 0.689 RESID 29 (Q): CB 31.427 31.427 32.263 -0.836 RESID 29 (Q): H 8.394 8.394 8.455 -0.061 RESID 30 (T): N 114.633 114.633 110.999 3.634 RESID 30 (T): HA 4.389 4.389 4.562 -0.173 RESID 30 (T): C 174.880 174.880 175.189 -0.309 RESID 30 (T): CA 60.544 60.544 60.156 0.389 RESID 30 (T): CB 70.437 70.437 71.696 -1.259 RESID 30 (T): H 9.253 9.253 8.385 0.868 RESID 31 (E): N 120.392 120.392 121.828 -1.436 RESID 31 (E): HA 3.919 3.919 4.208 -0.289 RESID 31 (E): C 179.428 179.428 178.629 0.799 RESID 31 (E): CA 59.539 59.539 59.663 -0.124 RESID 31 (E): CB 28.871 28.871 29.131 -0.260 RESID 31 (E): H 8.901 8.901 8.937 -0.036 RESID 32 (G): N 107.333 107.333 108.329 -0.996 RESID 32 (G): C 175.276 175.276 175.754 -0.478 RESID 32 (G): CA 46.973 46.973 46.614 0.359 RESID 32 (G): H 8.551 8.551 8.621 -0.070 RESID 33 (E): N 120.504 120.504 122.225 -1.721 RESID 33 (E): HA 3.578 3.578 3.854 -0.276 RESID 33 (E): C 180.760 180.760 178.798 1.962 RESID 33 (E): CA 59.356 59.356 60.131 -0.775 RESID 33 (E): CB 29.835 29.835 29.827 0.008 RESID 33 (E): H 8.094 8.094 8.249 -0.155 RESID 34 (L): N 121.855 121.855 118.150 3.705 RESID 34 (L): HA 3.812 3.812 4.079 -0.267 RESID 34 (L): C 178.510 178.510 179.101 -0.591 RESID 34 (L): CA 58.122 58.122 57.696 0.426 RESID 34 (L): CB 41.337 41.337 41.395 -0.058 RESID 34 (L): H 8.281 8.281 7.462 0.819 RESID 35 (R): N 121.316 121.316 120.054 1.262 RESID 35 (R): HA 3.934 3.934 3.930 0.004 RESID 35 (R): C 178.409 178.409 178.681 -0.272 RESID 35 (R): CA 59.175 59.175 59.408 -0.233 RESID 35 (R): CB 29.798 29.798 29.898 -0.100 RESID 35 (R): H 8.203 8.203 7.513 0.690 RESID 36 (V): N 118.084 118.084 118.522 -0.438 RESID 36 (V): HA 3.182 3.182 3.642 -0.460 RESID 36 (V): C 177.214 177.214 178.022 -0.808 RESID 36 (V): CA 66.712 66.712 66.755 -0.043 RESID 36 (V): CB 31.040 31.040 31.226 -0.186 RESID 36 (V): H 8.127 8.127 8.472 -0.345 RESID 37 (T): N 115.067 115.067 116.060 -0.993 RESID 37 (T): HA 4.281 4.281 3.921 0.360 RESID 37 (T): C 174.631 174.631 177.099 -2.468 RESID 37 (T): CA 68.220 68.220 66.830 1.390 RESID 37 (T): CB 68.024 68.024 68.329 -0.305 RESID 37 (T): H 7.766 7.766 7.916 -0.150 RESID 38 (Q): N 119.900 119.900 120.001 -0.101 RESID 38 (Q): HA 3.780 3.780 4.168 -0.388 RESID 38 (Q): C 178.410 178.410 178.662 -0.252 RESID 38 (Q): CA 58.951 58.951 58.180 0.771 RESID 38 (Q): CB 27.478 27.478 28.044 -0.566 RESID 38 (Q): H 7.975 7.975 8.019 -0.044 RESID 39 (I): N 119.603 119.603 119.984 -0.381 RESID 39 (I): HA 3.649 3.649 3.813 -0.164 RESID 39 (I): C 178.334 178.334 177.977 0.357 RESID 39 (I): CA 64.519 64.519 64.342 0.177 RESID 39 (I): CB 37.924 37.924 37.696 0.228 RESID 39 (I): H 7.757 7.757 7.514 0.243 RESID 40 (L): N 117.998 117.998 121.242 -3.244 RESID 40 (L): HA 3.983 3.983 4.083 -0.100 RESID 40 (L): C 178.009 178.009 179.095 -1.086 RESID 40 (L): CA 57.879 57.879 58.642 -0.762 RESID 40 (L): CB 41.708 41.708 41.299 0.409 RESID 40 (L): H 7.950 7.950 8.223 -0.273 RESID 41 (K): N 119.079 119.079 117.211 1.868 RESID 41 (K): HA 3.778 3.778 4.040 -0.262 RESID 41 (K): C 178.645 178.645 178.257 0.388 RESID 41 (K): CA 58.853 58.853 59.559 -0.705 RESID 41 (K): CB 31.973 31.973 32.159 -0.186 RESID 41 (K): H 8.506 8.506 7.559 0.947 RESID 42 (E): N 116.511 116.511 117.807 -1.296 RESID 42 (E): HA 3.902 3.902 4.174 -0.272 RESID 42 (E): C 178.350 178.350 178.583 -0.233 RESID 42 (E): CA 58.222 58.222 58.072 0.150 RESID 42 (E): CB 29.245 29.245 29.813 -0.568 RESID 42 (E): H 7.394 7.394 7.563 -0.169 RESID 43 (K): N 116.802 116.802 117.672 -0.870 RESID 43 (K): HA 3.920 3.920 3.953 -0.033 RESID 43 (K): C 175.427 175.427 176.291 -0.864 RESID 43 (K): CA 56.066 56.066 56.250 -0.184 RESID 43 (K): CB 32.406 32.406 32.657 -0.251 RESID 43 (K): H 7.825 7.825 8.110 -0.285 RESID 44 (F): N 117.654 117.654 116.713 0.941 RESID 44 (F): HA 4.814 4.814 5.004 -0.190 RESID 44 (F): C 173.725 173.725 174.092 -0.367 RESID 44 (F): CA 56.062 56.062 55.187 0.875 RESID 44 (F): CB 37.238 37.238 38.622 -1.384 RESID 44 (F): H 8.130 8.130 7.748 0.382 RESID 45 (P): HA 4.459 4.459 4.432 0.027 RESID 45 (P): C 178.342 178.342 177.391 0.951 RESID 45 (P): CA 64.184 64.184 63.913 0.271 RESID 45 (P): CB 31.655 31.655 31.985 -0.330 RESID 46 (R): N 116.625 116.625 117.116 -0.491 RESID 46 (R): HA 4.288 4.288 4.338 -0.050 RESID 46 (R): C 176.710 176.710 175.891 0.819 RESID 46 (R): CA 54.969 54.969 55.313 -0.344 RESID 46 (R): CB 29.210 29.210 29.598 -0.388 RESID 46 (R): H 8.710 8.710 8.503 0.207 RESID 47 (A): N 124.605 124.605 122.084 2.521 RESID 47 (A): HA 4.254 4.254 4.470 -0.216 RESID 47 (A): C 178.076 178.076 178.155 -0.079 RESID 47 (A): CA 53.507 53.507 52.709 0.798 RESID 47 (A): CB 18.129 18.129 19.645 -1.516 RESID 47 (A): H 7.738 7.738 7.341 0.397 RESID 48 (T): N 114.737 114.737 114.382 0.355 RESID 48 (T): HA 4.146 4.146 4.338 -0.192 RESID 48 (T): C 175.612 175.612 174.405 1.207 RESID 48 (T): CA 62.417 62.417 62.356 0.061 RESID 48 (T): CB 68.210 68.210 70.527 -2.317 RESID 48 (T): H 8.515 8.515 8.735 -0.220 RESID 49 (A): N 122.515 122.515 124.611 -2.096 RESID 49 (A): HA 4.455 4.455 4.797 -0.342 RESID 49 (A): C 175.168 175.168 174.837 0.331 RESID 49 (A): CA 52.868 52.868 51.422 1.446 RESID 49 (A): CB 21.159 21.159 21.668 -0.509 RESID 49 (A): H 7.431 7.431 7.674 -0.243 RESID 50 (I): N 121.551 121.551 117.035 4.516 RESID 50 (I): HA 4.532 4.532 4.969 -0.437 RESID 50 (I): C 174.140 174.140 174.374 -0.234 RESID 50 (I): CA 61.184 61.184 60.537 0.647 RESID 50 (I): CB 41.809 41.809 40.276 1.533 RESID 50 (I): H 8.130 8.130 8.326 -0.196 RESID 51 (K): N 129.068 129.068 124.760 4.308 RESID 51 (K): HA 4.545 4.545 4.754 -0.209 RESID 51 (K): C 173.919 173.919 173.500 0.419 RESID 51 (K): CA 55.426 55.426 54.556 0.870 RESID 51 (K): CB 35.349 35.349 35.885 -0.536 RESID 51 (K): H 9.165 9.165 8.761 0.404 RESID 52 (V): N 128.257 128.257 121.317 6.940 RESID 52 (V): HA 4.736 4.736 5.269 -0.533 RESID 52 (V): C 174.502 174.502 175.632 -1.130 RESID 52 (V): CA 60.864 60.864 60.691 0.173 RESID 52 (V): CB 33.819 33.819 35.610 -1.791 RESID 52 (V): H 8.504 8.504 8.462 0.042 RESID 53 (T): N 121.708 121.708 120.783 0.925 RESID 53 (T): HA 4.788 4.788 4.911 -0.123 RESID 53 (T): C 173.526 173.526 172.934 0.592 RESID 53 (T): CA 60.532 60.532 61.391 -0.859 RESID 53 (T): CB 71.567 71.567 71.831 -0.264 RESID 53 (T): H 8.855 8.855 8.931 -0.076 RESID 54 (D): N 130.748 130.748 126.802 3.946 RESID 54 (D): HA 4.404 4.404 4.336 0.068 RESID 54 (D): C 176.566 176.566 176.684 -0.118 RESID 54 (D): CA 54.463 54.463 54.375 0.088 RESID 54 (D): CB 39.418 39.418 41.210 -1.792 RESID 54 (D): H 11.385 11.385 8.720 2.665 RESID 55 (I): N 123.664 123.664 119.806 3.858 RESID 55 (I): HA 4.652 4.652 4.432 0.220 RESID 55 (I): C 175.057 175.057 175.215 -0.158 RESID 55 (I): CA 61.001 61.001 60.186 0.815 RESID 55 (I): CB 36.276 36.276 37.958 -1.682 RESID 55 (I): H 7.937 7.937 7.953 -0.016 RESID 56 (S): N 117.981 117.981 117.401 0.580 RESID 56 (S): HA 4.662 4.662 4.655 0.007 RESID 56 (S): C 175.119 175.119 175.287 -0.168 RESID 56 (S): CA 56.523 56.523 56.718 -0.195 RESID 56 (S): CB 64.537 64.537 63.229 1.308 RESID 56 (S): H 9.400 9.400 8.390 1.010 RESID 57 (G): N 111.641 111.641 111.215 0.426 RESID 57 (G): C 175.080 175.080 175.216 -0.136 RESID 57 (G): CA 46.060 46.060 46.213 -0.153 RESID 57 (G): H 8.516 8.516 8.495 0.021 RESID 58 (G): N 106.115 106.115 107.129 -1.014 RESID 58 (G): C 174.502 174.502 174.122 0.380 RESID 58 (G): CA 45.570 45.570 45.050 0.520 RESID 58 (G): H 7.661 7.661 8.165 -0.504 RESID 59 (C): N 114.761 114.761 116.978 -2.217 RESID 59 (C): HA 4.473 4.473 4.595 -0.122 RESID 59 (C): C 175.368 175.368 175.307 0.061 RESID 59 (C): CA 58.541 58.541 58.977 -0.436 RESID 59 (C): CB 27.770 27.770 30.751 -2.981 RESID 59 (C): H 7.020 7.020 7.575 -0.555 RESID 60 (G): N 113.138 113.138 109.871 3.267 RESID 60 (G): C 172.663 172.663 174.206 -1.543 RESID 60 (G): CA 45.436 45.436 45.795 -0.359 RESID 60 (G): H 9.370 9.370 8.447 0.923 RESID 61 (A): N 120.750 120.750 120.253 0.497 RESID 61 (A): HA 4.216 4.216 4.599 -0.383 RESID 61 (A): C 177.156 177.156 176.281 0.875 RESID 61 (A): CA 52.548 52.548 52.566 -0.018 RESID 61 (A): CB 19.803 19.803 20.170 -0.367 RESID 61 (A): H 7.730 7.730 8.080 -0.350 RESID 62 (M): N 114.614 114.614 116.601 -1.987 RESID 62 (M): HA 4.854 4.854 4.707 0.147 RESID 62 (M): C 173.703 173.703 174.284 -0.581 RESID 62 (M): CA 54.507 54.507 54.443 0.064 RESID 62 (M): CB 36.533 36.533 35.905 0.628 RESID 62 (M): H 7.077 7.077 7.461 -0.384 RESID 63 (Y): N 118.752 118.752 119.622 -0.870 RESID 63 (Y): HA 5.265 5.265 5.188 0.077 RESID 63 (Y): C 173.969 173.969 174.723 -0.754 RESID 63 (Y): CA 56.523 56.523 56.812 -0.289 RESID 63 (Y): CB 42.229 42.229 43.121 -0.892 RESID 63 (Y): H 7.568 7.568 8.352 -0.784 RESID 64 (E): N 122.144 122.144 121.934 0.210 RESID 64 (E): HA 5.245 5.245 5.184 0.061 RESID 64 (E): C 175.035 175.035 175.712 -0.677 RESID 64 (E): CA 54.650 54.650 55.789 -1.139 RESID 64 (E): CB 32.466 32.466 32.016 0.450 RESID 64 (E): H 9.509 9.509 9.140 0.369 RESID 65 (I): N 128.373 128.373 126.274 2.099 RESID 65 (I): HA 4.607 4.607 4.970 -0.363 RESID 65 (I): C 173.304 173.304 174.426 -1.122 RESID 65 (I): CA 59.082 59.082 60.221 -1.139 RESID 65 (I): CB 40.172 40.172 41.524 -1.352 RESID 65 (I): H 9.125 9.125 9.187 -0.062 RESID 66 (K): N 126.873 126.873 127.523 -0.650 RESID 66 (K): HA 5.516 5.516 5.141 0.375 RESID 66 (K): C 175.346 175.346 175.223 0.123 RESID 66 (K): CA 54.330 54.330 55.549 -1.219 RESID 66 (K): CB 33.857 33.857 34.657 -0.800 RESID 66 (K): H 8.990 8.990 8.911 0.079 RESID 67 (I): N 121.723 121.723 123.267 -1.544 RESID 67 (I): HA 4.904 4.904 5.162 -0.258 RESID 67 (I): C 172.593 172.593 174.996 -2.403 RESID 67 (I): CA 59.301 59.301 59.000 0.301 RESID 67 (I): CB 41.682 41.682 42.206 -0.524 RESID 67 (I): H 8.292 8.292 8.974 -0.682 RESID 68 (E): N 129.053 129.053 122.835 6.218 RESID 68 (E): HA 5.271 5.271 5.201 0.070 RESID 68 (E): C 175.745 175.745 174.443 1.302 RESID 68 (E): CA 53.325 53.325 56.099 -2.774 RESID 68 (E): CB 32.772 32.772 33.462 -0.690 RESID 68 (E): H 8.577 8.577 8.717 -0.140 RESID 69 (S): N 115.327 115.327 121.501 -6.174 RESID 69 (S): HA 4.672 4.672 5.013 -0.341 RESID 69 (S): C 175.271 175.271 174.836 0.435 RESID 69 (S): CA 57.391 57.391 56.596 0.795 RESID 69 (S): CB 62.943 62.943 65.136 -2.193 RESID 69 (S): H 8.743 8.743 9.290 -0.547 RESID 70 (E): N 129.533 129.533 127.567 1.966 RESID 70 (E): HA 4.055 4.055 4.089 -0.034 RESID 70 (E): C 177.987 177.987 177.565 0.422 RESID 70 (E): CA 58.657 58.657 59.143 -0.486 RESID 70 (E): CB 29.161 29.161 29.375 -0.214 RESID 70 (E): H 9.744 9.744 9.011 0.733 RESID 71 (E): N 119.504 119.504 118.895 0.609 RESID 71 (E): HA 3.932 3.932 4.125 -0.193 RESID 71 (E): C 176.098 176.098 177.924 -1.826 RESID 71 (E): CA 57.939 57.939 57.665 0.274 RESID 71 (E): CB 28.561 28.561 29.024 -0.463 RESID 71 (E): H 8.999 8.999 7.598 1.401 RESID 72 (F): N 115.889 115.889 119.285 -3.396 RESID 72 (F): HA 4.529 4.529 4.639 -0.110 RESID 72 (F): C 175.140 175.140 176.731 -1.591 RESID 72 (F): CA 55.493 55.493 57.755 -2.261 RESID 72 (F): CB 37.633 37.633 39.255 -1.622 RESID 72 (F): H 6.983 6.983 7.843 -0.860 RESID 73 (K): N 120.336 120.336 119.870 0.466 RESID 73 (K): HA 3.900 3.900 4.065 -0.165 RESID 73 (K): C 176.137 176.137 177.475 -1.338 RESID 73 (K): CA 58.442 58.442 59.347 -0.905 RESID 73 (K): CB 32.609 32.609 32.010 0.599 RESID 73 (K): H 7.501 7.501 7.779 -0.278 RESID 74 (E): N 115.890 115.890 117.560 -1.670 RESID 74 (E): HA 3.904 3.904 4.348 -0.444 RESID 74 (E): C 175.048 175.048 176.110 -1.062 RESID 74 (E): CA 57.117 57.117 55.884 1.233 RESID 74 (E): CB 27.154 27.154 30.079 -2.925 RESID 74 (E): H 8.745 8.745 8.462 0.283 RESID 75 (K): N 117.415 117.415 120.971 -3.556 RESID 75 (K): HA 4.612 4.612 4.251 0.361 RESID 75 (K): C 176.881 176.881 176.787 0.094 RESID 75 (K): CA 53.781 53.781 56.277 -2.496 RESID 75 (K): CB 34.664 34.664 32.740 1.923 RESID 75 (K): H 7.440 7.440 7.736 -0.296 RESID 76 (R): N 122.653 122.653 123.205 -0.552 RESID 76 (R): HA 4.347 4.347 4.249 0.098 RESID 76 (R): C 178.209 178.209 177.440 0.769 RESID 76 (R): CA 55.381 55.381 56.044 -0.663 RESID 76 (R): CB 30.540 30.540 30.738 -0.198 RESID 76 (R): H 8.792 8.792 8.463 0.329 RESID 77 (T): HA 3.819 3.819 3.682 0.137 RESID 77 (T): C 175.434 175.434 176.521 -1.087 RESID 77 (T): CA 67.427 67.427 66.484 0.943 RESID 77 (T): CB 67.981 67.981 68.448 -0.467 RESID 78 (V): N 116.135 116.135 121.394 -5.259 RESID 78 (V): HA 3.607 3.607 3.910 -0.303 RESID 78 (V): C 177.854 177.854 176.999 0.855 RESID 78 (V): CA 65.341 65.341 65.726 -0.385 RESID 78 (V): CB 30.773 30.773 31.285 -0.512 RESID 78 (V): H 8.291 8.291 8.171 0.120 RESID 79 (Q): N 119.013 119.013 116.917 2.096 RESID 79 (Q): HA 4.107 4.107 4.152 -0.045 RESID 79 (Q): C 178.535 178.535 178.682 -0.147 RESID 79 (Q): CA 58.076 58.076 58.959 -0.883 RESID 79 (Q): CB 29.176 29.176 28.379 0.797 RESID 79 (Q): H 6.710 6.710 8.437 -1.727 RESID 80 (Q): N 119.825 119.825 119.946 -0.121 RESID 80 (Q): HA 3.954 3.954 4.047 -0.093 RESID 80 (Q): C 177.940 177.940 178.341 -0.401 RESID 80 (Q): CA 58.465 58.465 58.845 -0.380 RESID 80 (Q): CB 26.975 26.975 28.366 -1.391 RESID 80 (Q): H 7.939 7.939 8.163 -0.224 RESID 81 (H): N 116.655 116.655 119.251 -2.596 RESID 81 (H): HA 3.951 3.951 4.036 -0.085 RESID 81 (H): C 177.811 177.811 177.737 0.074 RESID 81 (H): CA 58.762 58.762 58.568 0.194 RESID 81 (H): CB 30.169 30.169 29.847 0.322 RESID 81 (H): H 8.306 8.306 7.854 0.452 RESID 82 (Q): N 119.582 119.582 118.554 1.028 RESID 82 (Q): HA 4.091 4.091 4.012 0.079 RESID 82 (Q): C 178.018 178.018 178.095 -0.077 RESID 82 (Q): CA 58.932 58.932 58.929 0.003 RESID 82 (Q): CB 27.469 27.469 28.112 -0.643 RESID 82 (Q): H 7.934 7.934 8.548 -0.614 RESID 83 (M): N 117.992 117.992 116.976 1.016 RESID 83 (M): HA 4.064 4.064 4.368 -0.304 RESID 83 (M): C 179.230 179.230 178.826 0.404 RESID 83 (M): CA 59.465 59.465 59.142 0.323 RESID 83 (M): CB 34.026 34.026 32.653 1.373 RESID 83 (M): H 7.928 7.928 7.896 0.032 RESID 84 (V): N 120.650 120.650 119.594 1.056 RESID 84 (V): HA 3.580 3.580 4.041 -0.461 RESID 84 (V): C 176.333 176.333 178.220 -1.887 RESID 84 (V): CA 66.895 66.895 65.810 1.085 RESID 84 (V): CB 31.189 31.189 30.800 0.389 RESID 84 (V): H 7.444 7.444 7.862 -0.418 RESID 85 (N): N 117.636 117.636 119.160 -1.524 RESID 85 (N): HA 4.060 4.060 4.450 -0.390 RESID 85 (N): C 178.004 178.004 177.841 0.163 RESID 85 (N): CA 56.797 56.797 56.548 0.249 RESID 85 (N): CB 38.563 38.563 38.790 -0.227 RESID 85 (N): H 8.354 8.354 8.484 -0.130 RESID 86 (Q): N 116.916 116.916 119.320 -2.404 RESID 86 (Q): HA 3.842 3.842 4.103 -0.261 RESID 86 (Q): C 178.163 178.163 177.542 0.621 RESID 86 (Q): CA 58.442 58.442 57.861 0.581 RESID 86 (Q): CB 27.820 27.820 28.245 -0.425 RESID 86 (Q): H 8.524 8.524 8.248 0.276 RESID 87 (A): N 120.266 120.266 121.562 -1.296 RESID 87 (A): HA 3.984 3.984 4.159 -0.175 RESID 87 (A): C 178.159 178.159 178.420 -0.261 RESID 87 (A): CA 54.238 54.238 54.772 -0.534 RESID 87 (A): CB 18.578 18.578 19.089 -0.511 RESID 87 (A): H 7.484 7.484 7.722 -0.238 RESID 88 (L): N 113.307 113.307 114.311 -1.004 RESID 88 (L): HA 4.354 4.354 4.807 -0.453 RESID 88 (L): C 177.310 177.310 177.851 -0.541 RESID 88 (L): CA 54.113 54.113 54.287 -0.174 RESID 88 (L): CB 42.346 42.346 41.745 0.601 RESID 88 (L): H 7.196 7.196 7.544 -0.348 RESID 89 (K): N 120.127 120.127 123.162 -3.035 RESID 89 (K): HA 3.966 3.966 3.884 0.082 RESID 89 (K): C 177.161 177.161 178.287 -1.126 RESID 89 (K): CA 59.402 59.402 60.631 -1.229 RESID 89 (K): CB 32.105 32.105 32.159 -0.054 RESID 89 (K): H 7.338 7.338 7.948 -0.610 RESID 90 (E): N 115.917 115.917 116.291 -0.374 RESID 90 (E): HA 4.092 4.092 4.228 -0.136 RESID 90 (E): C 176.879 176.879 177.740 -0.861 RESID 90 (E): CA 57.387 57.387 57.989 -0.601 RESID 90 (E): CB 28.809 28.809 29.589 -0.780 RESID 90 (E): H 8.240 8.240 8.507 -0.267 RESID 91 (E): N 118.001 118.001 118.648 -0.647 RESID 91 (E): HA 4.203 4.203 4.400 -0.197 RESID 91 (E): C 176.544 176.544 177.094 -0.550 RESID 91 (E): CA 56.723 56.723 57.198 -0.475 RESID 91 (E): CB 30.720 30.720 31.565 -0.845 RESID 91 (E): H 7.640 7.640 7.895 -0.255 RESID 92 (I): N 118.184 118.184 121.216 -3.032 RESID 92 (I): HA 4.092 4.092 4.349 -0.257 RESID 92 (I): C 175.564 175.564 175.087 0.477 RESID 92 (I): CA 59.988 59.988 60.453 -0.465 RESID 92 (I): CB 37.540 37.540 38.169 -0.629 RESID 92 (I): H 7.903 7.903 8.206 -0.303 RESID 93 (K): N 122.921 122.921 124.417 -1.496 RESID 93 (K): HA 4.089 4.089 4.238 -0.149 RESID 93 (K): C 177.055 177.055 177.211 -0.156 RESID 93 (K): CA 57.726 57.726 58.288 -0.562 RESID 93 (K): CB 32.115 32.115 32.670 -0.555 RESID 93 (K): H 8.047 8.047 8.562 -0.515 RESID 94 (E): N 117.376 117.376 119.934 -2.558 RESID 94 (E): HA 4.295 4.295 4.179 0.116 RESID 94 (E): C 175.931 175.931 176.214 -0.283 RESID 94 (E): CA 55.335 55.335 55.121 0.214 RESID 94 (E): CB 29.133 29.133 27.027 2.106 RESID 94 (E): H 7.884 7.884 8.177 -0.293 RESID 95 (M): N 120.642 120.642 119.960 0.682 RESID 95 (M): HA 4.275 4.275 4.137 0.138 RESID 95 (M): C 176.100 176.100 177.535 -1.435 RESID 95 (M): CA 56.024 56.024 57.580 -1.556 RESID 95 (M): CB 32.118 32.118 32.234 -0.116 RESID 95 (M): H 8.080 8.080 7.953 0.127 RESID 96 (H): N 119.198 119.198 115.050 4.148 RESID 96 (H): HA 4.641 4.641 4.429 0.212 RESID 96 (H): C 175.568 175.568 175.823 -0.255 RESID 96 (H): CA 56.415 56.415 57.057 -0.642 RESID 96 (H): CB 30.204 30.204 28.347 1.857 RESID 96 (H): H 8.441 8.441 8.104 0.337 RESID 97 (G): N 107.376 107.376 107.809 -0.433 RESID 97 (G): C 171.839 171.839 173.178 -1.339 RESID 97 (G): CA 45.353 45.353 44.776 0.577 RESID 97 (G): H 7.835 7.835 8.056 -0.221 RESID 98 (L): N 117.924 117.924 122.399 -4.475 RESID 98 (L): HA 5.040 5.040 4.838 0.202 RESID 98 (L): C 176.180 176.180 176.034 0.146 RESID 98 (L): CA 53.515 53.515 54.622 -1.107 RESID 98 (L): CB 44.480 44.480 42.852 1.628 RESID 98 (L): H 7.678 7.678 7.408 0.270 RESID 99 (R): N 125.090 125.090 126.868 -1.778 RESID 99 (R): HA 4.374 4.374 4.481 -0.107 RESID 99 (R): C 173.637 173.637 174.364 -0.727 RESID 99 (R): CA 54.832 54.832 54.921 -0.089 RESID 99 (R): CB 31.324 31.324 30.854 0.470 RESID 99 (R): H 8.672 8.672 9.049 -0.377 RESID 100 (I): N 125.119 125.119 124.800 0.319 RESID 100 (I): HA 4.205 4.205 5.204 -0.999 RESID 100 (I): C 173.489 173.489 175.654 -2.165 RESID 100 (I): CA 60.909 60.909 59.371 1.538 RESID 100 (I): CB 39.953 39.953 40.319 -0.366 RESID 100 (I): H 8.063 8.063 8.090 -0.027 RESID 101 (F): N 125.171 125.171 125.439 -0.268 RESID 101 (F): HA 4.717 4.717 4.989 -0.272 RESID 101 (F): C 174.791 174.791 174.382 0.409 RESID 101 (F): CA 56.432 56.432 57.144 -0.712 RESID 101 (F): CB 40.118 40.118 42.831 -2.713 RESID 101 (F): H 8.984 8.984 9.141 -0.157 RESID 102 (T): N 115.901 115.901 111.929 3.972 RESID 102 (T): HA 5.122 5.122 4.768 0.354 RESID 102 (T): C 174.236 174.236 172.852 1.384 RESID 102 (T): CA 58.625 58.625 60.039 -1.414 RESID 102 (T): CB 69.201 69.201 71.438 -2.236 RESID 102 (T): H 8.503 8.503 8.421 0.082 RESID 103 (S): N 112.894 112.894 114.359 -1.465 RESID 103 (S): HA 4.650 4.650 4.621 0.029 RESID 103 (S): C 172.161 172.161 172.138 0.023 RESID 103 (S): CA 56.980 56.980 57.768 -0.788 RESID 103 (S): CB 65.058 65.058 65.269 -0.211 RESID 103 (S): H 8.271 8.271 8.026 0.245 RESID 104 (V): N 117.941 117.941 120.495 -2.554 RESID 104 (V): HA 4.655 4.655 4.732 -0.077 RESID 104 (V): C 174.270 174.270 173.917 0.353 RESID 104 (V): CA 58.442 58.442 58.903 -0.461 RESID 104 (V): CB 32.695 32.695 36.217 -3.522 RESID 104 (V): H 8.219 8.219 8.382 -0.163 RESID 105 (P): HA 4.251 4.251 4.630 -0.379 RESID 105 (P): C 176.123 176.123 175.780 0.343 RESID 105 (P): CA 62.783 62.783 63.221 -0.438 RESID 105 (P): CB 31.632 31.632 31.052 0.580 RESID 106 (K): N 123.090 123.090 124.301 -1.211 RESID 106 (K): HA 4.135 4.135 4.507 -0.372 RESID 106 (K): C 175.457 175.457 175.757 -0.300 RESID 106 (K): CA 56.133 56.133 55.941 0.192 RESID 106 (K): CB 32.573 32.573 33.613 -1.040 RESID 106 (K): H 8.446 8.446 8.084 0.362 N HA C CA CB H RESID 29 (Q): 2.752 0.016 0.766 0.689 -0.836 -0.061 RESID 30 (T): 3.634 -0.173 -0.309 0.389 -1.259 0.868 RESID 31 (E): -1.436 -0.289 0.799 -0.124 -0.260 -0.036 RESID 32 (G): -0.996 ----- -0.478 0.359 ----- -0.070 RESID 33 (E): -1.721 -0.276 1.962 -0.775 0.008 -0.155 RESID 34 (L): 3.705 -0.267 -0.591 0.426 -0.058 0.819 RESID 35 (R): 1.262 0.004 -0.272 -0.233 -0.100 0.690 RESID 36 (V): -0.438 -0.460 -0.808 -0.043 -0.186 -0.345 RESID 37 (T): -0.993 0.360 -2.468 1.390 -0.305 -0.150 RESID 38 (Q): -0.101 -0.388 -0.252 0.771 -0.566 -0.044 RESID 39 (I): -0.381 -0.164 0.357 0.177 0.228 0.243 RESID 40 (L): -3.244 -0.100 -1.086 -0.762 0.409 -0.273 RESID 41 (K): 1.868 -0.262 0.388 -0.705 -0.186 0.947 RESID 42 (E): -1.296 -0.272 -0.233 0.150 -0.568 -0.169 RESID 43 (K): -0.870 -0.033 -0.864 -0.184 -0.251 -0.285 RESID 44 (F): 0.941 -0.190 -0.367 0.875 -1.384 0.382 RESID 45 (P): ----- 0.027 0.951 0.271 -0.330 ----- RESID 46 (R): -0.491 -0.050 0.819 -0.344 -0.388 0.207 RESID 47 (A): 2.521 -0.216 -0.079 0.798 -1.516 0.397 RESID 48 (T): 0.355 -0.192 1.207 0.061 -2.317 -0.220 RESID 49 (A): -2.096 -0.342 0.331 1.446 -0.509 -0.243 RESID 50 (I): 4.516 -0.437 -0.234 0.647 1.533 -0.196 RESID 51 (K): 4.308 -0.209 0.419 0.870 -0.536 0.404 RESID 52 (V): 6.940 -0.533 -1.130 0.173 -1.791 0.042 RESID 53 (T): 0.925 -0.123 0.592 -0.859 -0.264 -0.076 RESID 54 (D): 3.946 0.068 -0.118 0.088 -1.792 2.665 RESID 55 (I): 3.858 0.220 -0.158 0.815 -1.682 -0.016 RESID 56 (S): 0.580 0.007 -0.168 -0.195 1.308 1.010 RESID 57 (G): 0.426 ----- -0.136 -0.153 ----- 0.021 RESID 58 (G): -1.014 ----- 0.380 0.520 ----- -0.504 RESID 59 (C): -2.217 -0.122 0.061 -0.436 -2.981 -0.555 RESID 60 (G): 3.267 ----- -1.543 -0.359 ----- 0.923 RESID 61 (A): 0.497 -0.383 0.875 -0.018 -0.367 -0.350 RESID 62 (M): -1.987 0.147 -0.581 0.064 0.628 -0.384 RESID 63 (Y): -0.870 0.077 -0.754 -0.289 -0.892 -0.784 RESID 64 (E): 0.210 0.061 -0.677 -1.139 0.450 0.369 RESID 65 (I): 2.099 -0.363 -1.122 -1.139 -1.352 -0.062 RESID 66 (K): -0.650 0.375 0.123 -1.219 -0.800 0.079 RESID 67 (I): -1.544 -0.258 -2.403 0.301 -0.524 -0.682 RESID 68 (E): 6.218 0.070 1.302 -2.774 -0.690 -0.140 RESID 69 (S): -6.174 -0.341 0.435 0.795 -2.193 -0.547 RESID 70 (E): 1.966 -0.034 0.422 -0.486 -0.214 0.733 RESID 71 (E): 0.609 -0.193 -1.826 0.274 -0.463 1.401 RESID 72 (F): -3.396 -0.110 -1.591 -2.261 -1.622 -0.860 RESID 73 (K): 0.466 -0.165 -1.338 -0.905 0.599 -0.278 RESID 74 (E): -1.670 -0.444 -1.062 1.233 -2.925 0.283 RESID 75 (K): -3.556 0.361 0.094 -2.496 1.923 -0.296 RESID 76 (R): -0.552 0.098 0.769 -0.663 -0.198 0.329 RESID 77 (T): ----- 0.137 -1.087 0.943 -0.467 ----- RESID 78 (V): -5.259 -0.303 0.855 -0.385 -0.512 0.120 RESID 79 (Q): 2.096 -0.045 -0.147 -0.883 0.797 -1.727 RESID 80 (Q): -0.121 -0.093 -0.401 -0.380 -1.391 -0.224 RESID 81 (H): -2.596 -0.085 0.074 0.194 0.322 0.452 RESID 82 (Q): 1.028 0.079 -0.077 0.003 -0.643 -0.614 RESID 83 (M): 1.016 -0.304 0.404 0.323 1.373 0.032 RESID 84 (V): 1.056 -0.461 -1.887 1.085 0.389 -0.418 RESID 85 (N): -1.524 -0.390 0.163 0.249 -0.227 -0.130 RESID 86 (Q): -2.404 -0.261 0.621 0.581 -0.425 0.276 RESID 87 (A): -1.296 -0.175 -0.261 -0.534 -0.511 -0.238 RESID 88 (L): -1.004 -0.453 -0.541 -0.174 0.601 -0.348 RESID 89 (K): -3.035 0.082 -1.126 -1.229 -0.054 -0.610 RESID 90 (E): -0.374 -0.136 -0.861 -0.601 -0.780 -0.267 RESID 91 (E): -0.647 -0.197 -0.550 -0.475 -0.845 -0.255 RESID 92 (I): -3.032 -0.257 0.477 -0.465 -0.629 -0.303 RESID 93 (K): -1.496 -0.149 -0.156 -0.562 -0.555 -0.515 RESID 94 (E): -2.558 0.116 -0.283 0.214 2.106 -0.293 RESID 95 (M): 0.682 0.138 -1.435 -1.556 -0.116 0.127 RESID 96 (H): 4.148 0.212 -0.255 -0.642 1.857 0.337 RESID 97 (G): -0.433 ----- -1.339 0.577 ----- -0.221 RESID 98 (L): -4.475 0.202 0.146 -1.107 1.628 0.270 RESID 99 (R): -1.778 -0.107 -0.727 -0.089 0.470 -0.377 RESID 100 (I): 0.319 -0.999 -2.165 1.538 -0.366 -0.027 RESID 101 (F): -0.268 -0.272 0.409 -0.712 -2.713 -0.157 RESID 102 (T): 3.972 0.354 1.384 -1.414 -2.236 0.082 RESID 103 (S): -1.465 0.029 0.023 -0.788 -0.211 0.245 RESID 104 (V): -2.554 -0.077 0.353 -0.461 -3.522 -0.163 RESID 105 (P): ----- -0.379 0.343 -0.438 0.580 ----- RESID 106 (K): -1.211 -0.372 -0.300 0.192 -1.040 0.362 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 75 Average Difference: 0.040 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 84 Average Difference: 0.115 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 79 Average Difference: 0.210 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 79 Average Difference: 0.164 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 74 Average Difference: 0.436 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 75 Average Difference: -0.006 +/- 0.575 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.404 -0.130 RESID 28 (T): C 174.236 174.236 173.414 0.822 RESID 28 (T): CA 61.643 61.643 62.823 -1.180 RESID 28 (T): CB 69.482 69.482 69.601 -0.119 RESID 29 (Q): N 123.443 123.443 119.294 4.149 RESID 29 (Q): HA 4.673 4.673 4.672 0.001 RESID 29 (Q): C 176.344 176.344 174.513 1.831 RESID 29 (Q): CA 55.783 55.783 55.675 0.108 RESID 29 (Q): CB 31.427 31.427 31.601 -0.174 RESID 29 (Q): H 8.394 8.394 7.841 0.553 RESID 30 (T): N 114.633 114.633 113.718 0.915 RESID 30 (T): HA 4.389 4.389 4.659 -0.270 RESID 30 (T): C 174.880 174.880 175.622 -0.742 RESID 30 (T): CA 60.544 60.544 60.419 0.125 RESID 30 (T): CB 70.437 70.437 71.384 -0.947 RESID 30 (T): H 9.253 9.253 8.387 0.866 RESID 31 (E): N 120.392 120.392 121.456 -1.064 RESID 31 (E): HA 3.919 3.919 4.128 -0.209 RESID 31 (E): C 179.428 179.428 178.523 0.905 RESID 31 (E): CA 59.539 59.539 59.113 0.426 RESID 31 (E): CB 28.871 28.871 29.387 -0.516 RESID 31 (E): H 8.901 8.901 9.005 -0.104 RESID 32 (G): N 107.333 107.333 108.187 -0.854 RESID 32 (G): C 175.276 175.276 175.661 -0.385 RESID 32 (G): CA 46.973 46.973 46.346 0.627 RESID 32 (G): H 8.551 8.551 8.578 -0.027 RESID 33 (E): N 120.504 120.504 122.972 -2.468 RESID 33 (E): HA 3.578 3.578 3.820 -0.242 RESID 33 (E): C 180.760 180.760 178.776 1.984 RESID 33 (E): CA 59.356 59.356 60.005 -0.650 RESID 33 (E): CB 29.835 29.835 29.830 0.005 RESID 33 (E): H 8.094 8.094 8.266 -0.172 RESID 34 (L): N 121.855 121.855 118.721 3.134 RESID 34 (L): HA 3.812 3.812 4.061 -0.249 RESID 34 (L): C 178.510 178.510 178.911 -0.401 RESID 34 (L): CA 58.122 58.122 57.599 0.523 RESID 34 (L): CB 41.337 41.337 41.486 -0.149 RESID 34 (L): H 8.281 8.281 7.586 0.695 RESID 35 (R): N 121.316 121.316 119.854 1.462 RESID 35 (R): HA 3.934 3.934 3.959 -0.025 RESID 35 (R): C 178.409 178.409 178.798 -0.389 RESID 35 (R): CA 59.175 59.175 59.314 -0.139 RESID 35 (R): CB 29.798 29.798 29.800 -0.002 RESID 35 (R): H 8.203 8.203 7.446 0.757 RESID 36 (V): N 118.084 118.084 118.254 -0.170 RESID 36 (V): HA 3.182 3.182 3.666 -0.484 RESID 36 (V): C 177.214 177.214 177.886 -0.672 RESID 36 (V): CA 66.712 66.712 66.523 0.189 RESID 36 (V): CB 31.040 31.040 31.049 -0.009 RESID 36 (V): H 8.127 8.127 8.404 -0.277 RESID 37 (T): N 115.067 115.067 116.827 -1.760 RESID 37 (T): HA 4.281 4.281 3.868 0.413 RESID 37 (T): C 174.631 174.631 176.941 -2.310 RESID 37 (T): CA 68.220 68.220 66.835 1.385 RESID 37 (T): CB 68.024 68.024 68.603 -0.579 RESID 37 (T): H 7.766 7.766 8.011 -0.245 RESID 38 (Q): N 119.900 119.900 119.752 0.148 RESID 38 (Q): HA 3.780 3.780 4.105 -0.325 RESID 38 (Q): C 178.410 178.410 178.621 -0.211 RESID 38 (Q): CA 58.951 58.951 58.300 0.651 RESID 38 (Q): CB 27.478 27.478 28.029 -0.551 RESID 38 (Q): H 7.975 7.975 8.267 -0.292 RESID 39 (I): N 119.603 119.603 119.816 -0.213 RESID 39 (I): HA 3.649 3.649 3.832 -0.183 RESID 39 (I): C 178.334 178.334 177.983 0.351 RESID 39 (I): CA 64.519 64.519 64.144 0.375 RESID 39 (I): CB 37.924 37.924 37.893 0.031 RESID 39 (I): H 7.757 7.757 7.416 0.341 RESID 40 (L): N 117.998 117.998 121.279 -3.281 RESID 40 (L): HA 3.983 3.983 4.048 -0.065 RESID 40 (L): C 178.009 178.009 179.088 -1.079 RESID 40 (L): CA 57.879 57.879 58.657 -0.778 RESID 40 (L): CB 41.708 41.708 41.347 0.360 RESID 40 (L): H 7.950 7.950 8.436 -0.486 RESID 41 (K): N 119.079 119.079 116.806 2.273 RESID 41 (K): HA 3.778 3.778 4.060 -0.282 RESID 41 (K): C 178.645 178.645 178.313 0.332 RESID 41 (K): CA 58.853 58.853 59.343 -0.489 RESID 41 (K): CB 31.973 31.973 32.066 -0.093 RESID 41 (K): H 8.506 8.506 7.680 0.826 RESID 42 (E): N 116.511 116.511 118.224 -1.713 RESID 42 (E): HA 3.902 3.902 4.161 -0.259 RESID 42 (E): C 178.350 178.350 178.574 -0.224 RESID 42 (E): CA 58.222 58.222 58.125 0.097 RESID 42 (E): CB 29.245 29.245 29.819 -0.574 RESID 42 (E): H 7.394 7.394 7.531 -0.137 RESID 43 (K): N 116.802 116.802 118.043 -1.241 RESID 43 (K): HA 3.920 3.920 3.901 0.019 RESID 43 (K): C 175.427 175.427 176.790 -1.363 RESID 43 (K): CA 56.066 56.066 56.947 -0.881 RESID 43 (K): CB 32.406 32.406 32.901 -0.495 RESID 43 (K): H 7.825 7.825 7.797 0.028 RESID 44 (F): N 117.654 117.654 116.227 1.427 RESID 44 (F): HA 4.814 4.814 4.994 -0.180 RESID 44 (F): C 173.725 173.725 173.903 -0.178 RESID 44 (F): CA 56.062 56.062 55.085 0.977 RESID 44 (F): CB 37.238 37.238 38.430 -1.192 RESID 44 (F): H 8.130 8.130 7.732 0.398 RESID 45 (P): HA 4.459 4.459 4.500 -0.041 RESID 45 (P): C 178.342 178.342 177.360 0.982 RESID 45 (P): CA 64.184 64.184 63.908 0.276 RESID 45 (P): CB 31.655 31.655 31.894 -0.239 RESID 46 (R): N 116.625 116.625 117.750 -1.125 RESID 46 (R): HA 4.288 4.288 4.334 -0.046 RESID 46 (R): C 176.710 176.710 176.271 0.439 RESID 46 (R): CA 54.969 54.969 55.176 -0.207 RESID 46 (R): CB 29.210 29.210 29.788 -0.578 RESID 46 (R): H 8.710 8.710 8.552 0.158 RESID 47 (A): N 124.605 124.605 122.583 2.022 RESID 47 (A): HA 4.254 4.254 4.388 -0.134 RESID 47 (A): C 178.076 178.076 177.932 0.144 RESID 47 (A): CA 53.507 53.507 52.886 0.621 RESID 47 (A): CB 18.129 18.129 19.418 -1.289 RESID 47 (A): H 7.738 7.738 7.460 0.278 RESID 48 (T): N 114.737 114.737 115.284 -0.547 RESID 48 (T): HA 4.146 4.146 4.310 -0.164 RESID 48 (T): C 175.612 175.612 174.776 0.836 RESID 48 (T): CA 62.417 62.417 62.647 -0.230 RESID 48 (T): CB 68.210 68.210 70.105 -1.895 RESID 48 (T): H 8.515 8.515 8.663 -0.148 RESID 49 (A): N 122.515 122.515 124.575 -2.060 RESID 49 (A): HA 4.455 4.455 4.780 -0.325 RESID 49 (A): C 175.168 175.168 175.047 0.121 RESID 49 (A): CA 52.868 52.868 51.127 1.741 RESID 49 (A): CB 21.159 21.159 21.540 -0.381 RESID 49 (A): H 7.431 7.431 7.628 -0.197 RESID 50 (I): N 121.551 121.551 117.222 4.329 RESID 50 (I): HA 4.532 4.532 4.896 -0.364 RESID 50 (I): C 174.140 174.140 174.249 -0.109 RESID 50 (I): CA 61.184 61.184 60.709 0.474 RESID 50 (I): CB 41.809 41.809 39.944 1.865 RESID 50 (I): H 8.130 8.130 8.334 -0.204 RESID 51 (K): N 129.068 129.068 124.641 4.427 RESID 51 (K): HA 4.545 4.545 4.736 -0.191 RESID 51 (K): C 173.919 173.919 173.519 0.400 RESID 51 (K): CA 55.426 55.426 54.484 0.942 RESID 51 (K): CB 35.349 35.349 35.781 -0.432 RESID 51 (K): H 9.165 9.165 8.871 0.294 RESID 52 (V): N 128.257 128.257 122.228 6.029 RESID 52 (V): HA 4.736 4.736 5.338 -0.602 RESID 52 (V): C 174.502 174.502 175.636 -1.134 RESID 52 (V): CA 60.864 60.864 60.403 0.461 RESID 52 (V): CB 33.819 33.819 35.619 -1.800 RESID 52 (V): H 8.504 8.504 8.454 0.050 RESID 53 (T): N 121.708 121.708 120.357 1.351 RESID 53 (T): HA 4.788 4.788 4.915 -0.127 RESID 53 (T): C 173.526 173.526 173.055 0.471 RESID 53 (T): CA 60.532 60.532 61.543 -1.011 RESID 53 (T): CB 71.567 71.567 72.327 -0.760 RESID 53 (T): H 8.855 8.855 9.013 -0.158 RESID 54 (D): N 130.748 130.748 126.497 4.251 RESID 54 (D): HA 4.404 4.404 4.499 -0.095 RESID 54 (D): C 176.566 176.566 176.701 -0.135 RESID 54 (D): CA 54.463 54.463 54.196 0.268 RESID 54 (D): CB 39.418 39.418 41.573 -2.155 RESID 54 (D): H 11.385 11.385 8.755 2.630 RESID 55 (I): N 123.664 123.664 119.256 4.408 RESID 55 (I): HA 4.652 4.652 4.551 0.101 RESID 55 (I): C 175.057 175.057 175.402 -0.345 RESID 55 (I): CA 61.001 61.001 60.041 0.960 RESID 55 (I): CB 36.276 36.276 37.670 -1.394 RESID 55 (I): H 7.937 7.937 7.672 0.265 RESID 56 (S): N 117.981 117.981 115.690 2.291 RESID 56 (S): HA 4.662 4.662 4.655 0.007 RESID 56 (S): C 175.119 175.119 175.698 -0.579 RESID 56 (S): CA 56.523 56.523 57.126 -0.603 RESID 56 (S): CB 64.537 64.537 63.748 0.789 RESID 56 (S): H 9.400 9.400 8.330 1.070 RESID 57 (G): N 111.641 111.641 110.416 1.225 RESID 57 (G): C 175.080 175.080 174.924 0.156 RESID 57 (G): CA 46.060 46.060 46.326 -0.266 RESID 57 (G): H 8.516 8.516 8.395 0.121 RESID 58 (G): N 106.115 106.115 105.408 0.707 RESID 58 (G): C 174.502 174.502 174.149 0.353 RESID 58 (G): CA 45.570 45.570 44.706 0.864 RESID 58 (G): H 7.661 7.661 7.853 -0.192 RESID 59 (C): N 114.761 114.761 118.557 -3.796 RESID 59 (C): HA 4.473 4.473 4.576 -0.103 RESID 59 (C): C 175.368 175.368 175.441 -0.073 RESID 59 (C): CA 58.541 58.541 58.815 -0.274 RESID 59 (C): CB 27.770 27.770 30.128 -2.358 RESID 59 (C): H 7.020 7.020 7.681 -0.661 RESID 60 (G): N 113.138 113.138 110.340 2.798 RESID 60 (G): C 172.663 172.663 174.523 -1.860 RESID 60 (G): CA 45.436 45.436 45.984 -0.548 RESID 60 (G): H 9.370 9.370 8.569 0.801 RESID 61 (A): N 120.750 120.750 120.682 0.068 RESID 61 (A): HA 4.216 4.216 4.656 -0.440 RESID 61 (A): C 177.156 177.156 175.893 1.263 RESID 61 (A): CA 52.548 52.548 51.773 0.775 RESID 61 (A): CB 19.803 19.803 19.496 0.307 RESID 61 (A): H 7.730 7.730 8.516 -0.786 RESID 62 (M): N 114.614 114.614 117.938 -3.324 RESID 62 (M): HA 4.854 4.854 4.685 0.169 RESID 62 (M): C 173.703 173.703 173.645 0.058 RESID 62 (M): CA 54.507 54.507 54.950 -0.443 RESID 62 (M): CB 36.533 36.533 37.029 -0.496 RESID 62 (M): H 7.077 7.077 7.709 -0.632 RESID 63 (Y): N 118.752 118.752 119.211 -0.459 RESID 63 (Y): HA 5.265 5.265 5.234 0.031 RESID 63 (Y): C 173.969 173.969 174.833 -0.864 RESID 63 (Y): CA 56.523 56.523 56.697 -0.174 RESID 63 (Y): CB 42.229 42.229 42.807 -0.578 RESID 63 (Y): H 7.568 7.568 7.937 -0.369 RESID 64 (E): N 122.144 122.144 122.480 -0.336 RESID 64 (E): HA 5.245 5.245 5.119 0.126 RESID 64 (E): C 175.035 175.035 175.538 -0.503 RESID 64 (E): CA 54.650 54.650 55.992 -1.342 RESID 64 (E): CB 32.466 32.466 31.770 0.696 RESID 64 (E): H 9.509 9.509 9.120 0.389 RESID 65 (I): N 128.373 128.373 126.876 1.497 RESID 65 (I): HA 4.607 4.607 4.962 -0.355 RESID 65 (I): C 173.304 173.304 174.367 -1.063 RESID 65 (I): CA 59.082 59.082 60.230 -1.147 RESID 65 (I): CB 40.172 40.172 41.404 -1.232 RESID 65 (I): H 9.125 9.125 9.267 -0.142 RESID 66 (K): N 126.873 126.873 127.502 -0.629 RESID 66 (K): HA 5.516 5.516 5.129 0.387 RESID 66 (K): C 175.346 175.346 175.228 0.118 RESID 66 (K): CA 54.330 54.330 55.420 -1.090 RESID 66 (K): CB 33.857 33.857 34.654 -0.797 RESID 66 (K): H 8.990 8.990 9.064 -0.074 RESID 67 (I): N 121.723 121.723 123.292 -1.569 RESID 67 (I): HA 4.904 4.904 5.134 -0.230 RESID 67 (I): C 172.593 172.593 174.926 -2.333 RESID 67 (I): CA 59.301 59.301 59.083 0.218 RESID 67 (I): CB 41.682 41.682 42.175 -0.493 RESID 67 (I): H 8.292 8.292 9.025 -0.733 RESID 68 (E): N 129.053 129.053 123.260 5.793 RESID 68 (E): HA 5.271 5.271 5.268 0.003 RESID 68 (E): C 175.745 175.745 174.437 1.308 RESID 68 (E): CA 53.325 53.325 55.948 -2.623 RESID 68 (E): CB 32.772 32.772 33.552 -0.780 RESID 68 (E): H 8.577 8.577 8.769 -0.192 RESID 69 (S): N 115.327 115.327 121.075 -5.748 RESID 69 (S): HA 4.672 4.672 4.957 -0.285 RESID 69 (S): C 175.271 175.271 174.695 0.576 RESID 69 (S): CA 57.391 57.391 56.605 0.786 RESID 69 (S): CB 62.943 62.943 64.927 -1.984 RESID 69 (S): H 8.743 8.743 9.321 -0.578 RESID 70 (E): N 129.533 129.533 127.551 1.982 RESID 70 (E): HA 4.055 4.055 4.072 -0.017 RESID 70 (E): C 177.987 177.987 177.692 0.295 RESID 70 (E): CA 58.657 58.657 59.396 -0.739 RESID 70 (E): CB 29.161 29.161 29.591 -0.430 RESID 70 (E): H 9.744 9.744 9.263 0.481 RESID 71 (E): N 119.504 119.504 118.620 0.884 RESID 71 (E): HA 3.932 3.932 4.148 -0.216 RESID 71 (E): C 176.098 176.098 178.165 -2.067 RESID 71 (E): CA 57.939 57.939 57.773 0.167 RESID 71 (E): CB 28.561 28.561 29.482 -0.921 RESID 71 (E): H 8.999 8.999 7.550 1.449 RESID 72 (F): N 115.889 115.889 118.031 -2.142 RESID 72 (F): HA 4.529 4.529 4.511 0.018 RESID 72 (F): C 175.140 175.140 175.939 -0.799 RESID 72 (F): CA 55.493 55.493 57.780 -2.287 RESID 72 (F): CB 37.633 37.633 39.133 -1.500 RESID 72 (F): H 6.983 6.983 7.828 -0.845 RESID 73 (K): N 120.336 120.336 118.145 2.191 RESID 73 (K): HA 3.900 3.900 4.137 -0.237 RESID 73 (K): C 176.137 176.137 177.655 -1.518 RESID 73 (K): CA 58.442 58.442 58.228 0.214 RESID 73 (K): CB 32.609 32.609 32.114 0.495 RESID 73 (K): H 7.501 7.501 8.006 -0.505 RESID 74 (E): N 115.890 115.890 120.044 -4.154 RESID 74 (E): HA 3.904 3.904 4.239 -0.335 RESID 74 (E): C 175.048 175.048 176.248 -1.200 RESID 74 (E): CA 57.117 57.117 56.840 0.277 RESID 74 (E): CB 27.154 27.154 29.798 -2.644 RESID 74 (E): H 8.745 8.745 8.484 0.261 RESID 75 (K): N 117.415 117.415 120.141 -2.726 RESID 75 (K): HA 4.612 4.612 4.269 0.343 RESID 75 (K): C 176.881 176.881 176.841 0.040 RESID 75 (K): CA 53.781 53.781 56.127 -2.346 RESID 75 (K): CB 34.664 34.664 32.464 2.200 RESID 75 (K): H 7.440 7.440 8.159 -0.719 RESID 76 (R): N 122.653 122.653 124.581 -1.928 RESID 76 (R): HA 4.347 4.347 4.221 0.126 RESID 76 (R): C 178.209 178.209 177.427 0.782 RESID 76 (R): CA 55.381 55.381 56.191 -0.810 RESID 76 (R): CB 30.540 30.540 30.528 0.012 RESID 76 (R): H 8.792 8.792 8.692 0.100 RESID 77 (T): HA 3.819 3.819 3.578 0.241 RESID 77 (T): C 175.434 175.434 176.603 -1.169 RESID 77 (T): CA 67.427 67.427 67.000 0.427 RESID 77 (T): CB 67.981 67.981 68.410 -0.429 RESID 78 (V): N 116.135 116.135 119.926 -3.791 RESID 78 (V): HA 3.607 3.607 3.875 -0.268 RESID 78 (V): C 177.854 177.854 177.172 0.682 RESID 78 (V): CA 65.341 65.341 65.431 -0.090 RESID 78 (V): CB 30.773 30.773 31.792 -1.019 RESID 78 (V): H 8.291 8.291 8.058 0.233 RESID 79 (Q): N 119.013 119.013 117.275 1.738 RESID 79 (Q): HA 4.107 4.107 4.056 0.051 RESID 79 (Q): C 178.535 178.535 178.863 -0.328 RESID 79 (Q): CA 58.076 58.076 59.162 -1.086 RESID 79 (Q): CB 29.176 29.176 28.355 0.821 RESID 79 (Q): H 6.710 6.710 7.629 -0.919 RESID 80 (Q): N 119.825 119.825 119.483 0.342 RESID 80 (Q): HA 3.954 3.954 4.079 -0.125 RESID 80 (Q): C 177.940 177.940 178.318 -0.378 RESID 80 (Q): CA 58.465 58.465 58.725 -0.260 RESID 80 (Q): CB 26.975 26.975 28.478 -1.503 RESID 80 (Q): H 7.939 7.939 8.245 -0.306 RESID 81 (H): N 116.655 116.655 119.266 -2.611 RESID 81 (H): HA 3.951 3.951 4.039 -0.088 RESID 81 (H): C 177.811 177.811 177.751 0.060 RESID 81 (H): CA 58.762 58.762 58.710 0.052 RESID 81 (H): CB 30.169 30.169 29.820 0.349 RESID 81 (H): H 8.306 8.306 7.924 0.382 RESID 82 (Q): N 119.582 119.582 118.505 1.077 RESID 82 (Q): HA 4.091 4.091 4.028 0.063 RESID 82 (Q): C 178.018 178.018 177.983 0.035 RESID 82 (Q): CA 58.932 58.932 58.807 0.125 RESID 82 (Q): CB 27.469 27.469 27.938 -0.469 RESID 82 (Q): H 7.934 7.934 8.381 -0.447 RESID 83 (M): N 117.992 117.992 117.676 0.316 RESID 83 (M): HA 4.064 4.064 4.312 -0.248 RESID 83 (M): C 179.230 179.230 178.833 0.397 RESID 83 (M): CA 59.465 59.465 59.428 0.037 RESID 83 (M): CB 34.026 34.026 32.690 1.336 RESID 83 (M): H 7.928 7.928 7.862 0.066 RESID 84 (V): N 120.650 120.650 118.712 1.938 RESID 84 (V): HA 3.580 3.580 4.057 -0.477 RESID 84 (V): C 176.333 176.333 178.178 -1.845 RESID 84 (V): CA 66.895 66.895 65.885 1.010 RESID 84 (V): CB 31.189 31.189 30.750 0.439 RESID 84 (V): H 7.444 7.444 7.695 -0.251 RESID 85 (N): N 117.636 117.636 119.064 -1.428 RESID 85 (N): HA 4.060 4.060 4.421 -0.361 RESID 85 (N): C 178.004 178.004 177.640 0.364 RESID 85 (N): CA 56.797 56.797 56.983 -0.187 RESID 85 (N): CB 38.563 38.563 38.847 -0.284 RESID 85 (N): H 8.354 8.354 8.274 0.080 RESID 86 (Q): N 116.916 116.916 119.155 -2.239 RESID 86 (Q): HA 3.842 3.842 4.165 -0.323 RESID 86 (Q): C 178.163 178.163 177.495 0.668 RESID 86 (Q): CA 58.442 58.442 57.775 0.667 RESID 86 (Q): CB 27.820 27.820 28.295 -0.475 RESID 86 (Q): H 8.524 8.524 8.411 0.113 RESID 87 (A): N 120.266 120.266 121.659 -1.393 RESID 87 (A): HA 3.984 3.984 4.196 -0.212 RESID 87 (A): C 178.159 178.159 178.422 -0.263 RESID 87 (A): CA 54.238 54.238 54.922 -0.684 RESID 87 (A): CB 18.578 18.578 18.855 -0.277 RESID 87 (A): H 7.484 7.484 7.704 -0.220 RESID 88 (L): N 113.307 113.307 113.968 -0.661 RESID 88 (L): HA 4.354 4.354 4.700 -0.346 RESID 88 (L): C 177.310 177.310 177.700 -0.390 RESID 88 (L): CA 54.113 54.113 54.323 -0.210 RESID 88 (L): CB 42.346 42.346 41.380 0.966 RESID 88 (L): H 7.196 7.196 7.532 -0.336 RESID 89 (K): N 120.127 120.127 122.487 -2.360 RESID 89 (K): HA 3.966 3.966 4.139 -0.173 RESID 89 (K): C 177.161 177.161 177.552 -0.391 RESID 89 (K): CA 59.402 59.402 59.475 -0.073 RESID 89 (K): CB 32.105 32.105 32.153 -0.048 RESID 89 (K): H 7.338 7.338 7.772 -0.434 RESID 90 (E): N 115.917 115.917 116.044 -0.127 RESID 90 (E): HA 4.092 4.092 4.222 -0.130 RESID 90 (E): C 176.879 176.879 177.151 -0.272 RESID 90 (E): CA 57.387 57.387 57.713 -0.326 RESID 90 (E): CB 28.809 28.809 29.763 -0.954 RESID 90 (E): H 8.240 8.240 8.323 -0.083 RESID 91 (E): N 118.001 118.001 117.881 0.120 RESID 91 (E): HA 4.203 4.203 4.518 -0.315 RESID 91 (E): C 176.544 176.544 176.599 -0.055 RESID 91 (E): CA 56.723 56.723 56.950 -0.227 RESID 91 (E): CB 30.720 30.720 32.884 -2.164 RESID 91 (E): H 7.640 7.640 7.977 -0.337 RESID 92 (I): N 118.184 118.184 120.045 -1.861 RESID 92 (I): HA 4.092 4.092 4.451 -0.359 RESID 92 (I): C 175.564 175.564 174.833 0.731 RESID 92 (I): CA 59.988 59.988 60.391 -0.403 RESID 92 (I): CB 37.540 37.540 40.341 -2.801 RESID 92 (I): H 7.903 7.903 8.357 -0.454 RESID 93 (K): N 122.921 122.921 124.461 -1.540 RESID 93 (K): HA 4.089 4.089 4.256 -0.167 RESID 93 (K): C 177.055 177.055 176.893 0.162 RESID 93 (K): CA 57.726 57.726 58.001 -0.275 RESID 93 (K): CB 32.115 32.115 32.696 -0.581 RESID 93 (K): H 8.047 8.047 8.443 -0.396 RESID 94 (E): N 117.376 117.376 119.892 -2.516 RESID 94 (E): HA 4.295 4.295 4.465 -0.170 RESID 94 (E): C 175.931 175.931 176.548 -0.617 RESID 94 (E): CA 55.335 55.335 55.995 -0.660 RESID 94 (E): CB 29.133 29.133 27.110 2.023 RESID 94 (E): H 7.884 7.884 8.452 -0.568 RESID 95 (M): N 120.642 120.642 118.279 2.363 RESID 95 (M): HA 4.275 4.275 4.249 0.026 RESID 95 (M): C 176.100 176.100 176.228 -0.128 RESID 95 (M): CA 56.024 56.024 55.243 0.781 RESID 95 (M): CB 32.118 32.118 31.599 0.519 RESID 95 (M): H 8.080 8.080 8.003 0.077 RESID 96 (H): N 119.198 119.198 114.554 4.644 RESID 96 (H): HA 4.641 4.641 4.387 0.254 RESID 96 (H): C 175.568 175.568 176.348 -0.780 RESID 96 (H): CA 56.415 56.415 57.179 -0.764 RESID 96 (H): CB 30.204 30.204 29.670 0.534 RESID 96 (H): H 8.441 8.441 7.984 0.457 RESID 97 (G): N 107.376 107.376 107.352 0.024 RESID 97 (G): C 171.839 171.839 173.932 -2.093 RESID 97 (G): CA 45.353 45.353 44.852 0.501 RESID 97 (G): H 7.835 7.835 7.982 -0.147 RESID 98 (L): N 117.924 117.924 120.724 -2.800 RESID 98 (L): HA 5.040 5.040 4.900 0.140 RESID 98 (L): C 176.180 176.180 176.437 -0.257 RESID 98 (L): CA 53.515 53.515 55.182 -1.667 RESID 98 (L): CB 44.480 44.480 43.283 1.197 RESID 98 (L): H 7.678 7.678 7.364 0.314 RESID 99 (R): N 125.090 125.090 124.612 0.478 RESID 99 (R): HA 4.374 4.374 4.521 -0.147 RESID 99 (R): C 173.637 173.637 174.377 -0.740 RESID 99 (R): CA 54.832 54.832 54.785 0.047 RESID 99 (R): CB 31.324 31.324 31.480 -0.157 RESID 99 (R): H 8.672 8.672 9.092 -0.420 RESID 100 (I): N 125.119 125.119 124.579 0.540 RESID 100 (I): HA 4.205 4.205 5.383 -1.178 RESID 100 (I): C 173.489 173.489 175.792 -2.303 RESID 100 (I): CA 60.909 60.909 59.541 1.368 RESID 100 (I): CB 39.953 39.953 40.249 -0.296 RESID 100 (I): H 8.063 8.063 8.347 -0.284 RESID 101 (F): N 125.171 125.171 124.919 0.252 RESID 101 (F): HA 4.717 4.717 4.944 -0.228 RESID 101 (F): C 174.791 174.791 174.216 0.575 RESID 101 (F): CA 56.432 56.432 57.358 -0.926 RESID 101 (F): CB 40.118 40.118 42.710 -2.592 RESID 101 (F): H 8.984 8.984 9.166 -0.182 RESID 102 (T): N 115.901 115.901 113.433 2.468 RESID 102 (T): HA 5.122 5.122 5.084 0.038 RESID 102 (T): C 174.236 174.236 173.542 0.694 RESID 102 (T): CA 58.625 58.625 60.249 -1.625 RESID 102 (T): CB 69.201 69.201 71.606 -2.405 RESID 102 (T): H 8.503 8.503 8.370 0.133 RESID 103 (S): N 112.894 112.894 115.284 -2.390 RESID 103 (S): HA 4.650 4.650 4.707 -0.057 RESID 103 (S): C 172.161 172.161 172.085 0.076 RESID 103 (S): CA 56.980 56.980 57.437 -0.457 RESID 103 (S): CB 65.058 65.058 65.780 -0.722 RESID 103 (S): H 8.271 8.271 7.920 0.351 RESID 104 (V): N 117.941 117.941 120.274 -2.333 RESID 104 (V): HA 4.655 4.655 4.645 0.010 RESID 104 (V): C 174.270 174.270 173.850 0.420 RESID 104 (V): CA 58.442 58.442 58.556 -0.114 RESID 104 (V): CB 32.695 32.695 35.900 -3.205 RESID 104 (V): H 8.219 8.219 8.348 -0.129 RESID 105 (P): HA 4.251 4.251 4.619 -0.368 RESID 105 (P): C 176.123 176.123 176.258 -0.135 RESID 105 (P): CA 62.783 62.783 62.817 -0.034 RESID 105 (P): CB 31.632 31.632 32.288 -0.656 RESID 106 (K): N 123.090 123.090 122.897 0.193 RESID 106 (K): HA 4.135 4.135 4.498 -0.363 RESID 106 (K): C 175.457 175.457 176.241 -0.784 RESID 106 (K): CA 56.133 56.133 55.568 0.565 RESID 106 (K): CB 32.573 32.573 33.584 -1.012 RESID 106 (K): H 8.446 8.446 8.525 -0.079 N HA C CA CB H RESID 29 (Q): 4.149 0.001 1.831 0.108 -0.174 0.553 RESID 30 (T): 0.915 -0.270 -0.742 0.125 -0.947 0.866 RESID 31 (E): -1.064 -0.209 0.905 0.426 -0.516 -0.104 RESID 32 (G): -0.854 ----- -0.385 0.627 ----- -0.027 RESID 33 (E): -2.468 -0.242 1.984 -0.650 0.005 -0.172 RESID 34 (L): 3.134 -0.249 -0.401 0.523 -0.149 0.695 RESID 35 (R): 1.462 -0.025 -0.389 -0.139 -0.002 0.757 RESID 36 (V): -0.170 -0.484 -0.672 0.189 -0.009 -0.277 RESID 37 (T): -1.760 0.413 -2.310 1.385 -0.579 -0.245 RESID 38 (Q): 0.148 -0.325 -0.211 0.651 -0.551 -0.292 RESID 39 (I): -0.213 -0.183 0.351 0.375 0.031 0.341 RESID 40 (L): -3.281 -0.065 -1.079 -0.778 0.360 -0.486 RESID 41 (K): 2.273 -0.282 0.332 -0.489 -0.093 0.826 RESID 42 (E): -1.713 -0.259 -0.224 0.097 -0.574 -0.137 RESID 43 (K): -1.241 0.019 -1.363 -0.881 -0.495 0.028 RESID 44 (F): 1.427 -0.180 -0.178 0.977 -1.192 0.398 RESID 45 (P): ----- -0.041 0.982 0.276 -0.239 ----- RESID 46 (R): -1.125 -0.046 0.439 -0.207 -0.578 0.158 RESID 47 (A): 2.022 -0.134 0.144 0.621 -1.289 0.278 RESID 48 (T): -0.547 -0.164 0.836 -0.230 -1.895 -0.148 RESID 49 (A): -2.060 -0.325 0.121 1.741 -0.381 -0.197 RESID 50 (I): 4.329 -0.364 -0.109 0.474 1.865 -0.204 RESID 51 (K): 4.427 -0.191 0.400 0.942 -0.432 0.294 RESID 52 (V): 6.029 -0.602 -1.134 0.461 -1.800 0.050 RESID 53 (T): 1.351 -0.127 0.471 -1.011 -0.760 -0.158 RESID 54 (D): 4.251 -0.095 -0.135 0.268 -2.155 2.630 RESID 55 (I): 4.408 0.101 -0.345 0.960 -1.394 0.265 RESID 56 (S): 2.291 0.007 -0.579 -0.603 0.789 1.070 RESID 57 (G): 1.225 ----- 0.156 -0.266 ----- 0.121 RESID 58 (G): 0.707 ----- 0.353 0.864 ----- -0.192 RESID 59 (C): -3.796 -0.103 -0.073 -0.274 -2.358 -0.661 RESID 60 (G): 2.798 ----- -1.860 -0.548 ----- 0.801 RESID 61 (A): 0.068 -0.440 1.263 0.775 0.307 -0.786 RESID 62 (M): -3.324 0.169 0.058 -0.443 -0.496 -0.632 RESID 63 (Y): -0.459 0.031 -0.864 -0.174 -0.578 -0.369 RESID 64 (E): -0.336 0.126 -0.503 -1.342 0.696 0.389 RESID 65 (I): 1.497 -0.355 -1.063 -1.147 -1.232 -0.142 RESID 66 (K): -0.629 0.387 0.118 -1.090 -0.797 -0.074 RESID 67 (I): -1.569 -0.230 -2.333 0.218 -0.493 -0.733 RESID 68 (E): 5.793 0.003 1.308 -2.623 -0.780 -0.192 RESID 69 (S): -5.748 -0.285 0.576 0.786 -1.984 -0.578 RESID 70 (E): 1.982 -0.017 0.295 -0.739 -0.430 0.481 RESID 71 (E): 0.884 -0.216 -2.067 0.167 -0.921 1.449 RESID 72 (F): -2.142 0.018 -0.799 -2.287 -1.500 -0.845 RESID 73 (K): 2.191 -0.237 -1.518 0.214 0.495 -0.505 RESID 74 (E): -4.154 -0.335 -1.200 0.277 -2.644 0.261 RESID 75 (K): -2.726 0.343 0.040 -2.346 2.200 -0.719 RESID 76 (R): -1.928 0.126 0.782 -0.810 0.012 0.100 RESID 77 (T): ----- 0.241 -1.169 0.427 -0.429 ----- RESID 78 (V): -3.791 -0.268 0.682 -0.090 -1.019 0.233 RESID 79 (Q): 1.738 0.051 -0.328 -1.086 0.821 -0.919 RESID 80 (Q): 0.342 -0.125 -0.378 -0.260 -1.503 -0.306 RESID 81 (H): -2.611 -0.088 0.060 0.052 0.349 0.382 RESID 82 (Q): 1.077 0.063 0.035 0.125 -0.469 -0.447 RESID 83 (M): 0.316 -0.248 0.397 0.037 1.336 0.066 RESID 84 (V): 1.938 -0.477 -1.845 1.010 0.439 -0.251 RESID 85 (N): -1.428 -0.361 0.364 -0.187 -0.284 0.080 RESID 86 (Q): -2.239 -0.323 0.668 0.667 -0.475 0.113 RESID 87 (A): -1.393 -0.212 -0.263 -0.684 -0.277 -0.220 RESID 88 (L): -0.661 -0.346 -0.390 -0.210 0.966 -0.336 RESID 89 (K): -2.360 -0.173 -0.391 -0.073 -0.048 -0.434 RESID 90 (E): -0.127 -0.130 -0.272 -0.326 -0.954 -0.083 RESID 91 (E): 0.120 -0.315 -0.055 -0.227 -2.164 -0.337 RESID 92 (I): -1.861 -0.359 0.731 -0.403 -2.801 -0.454 RESID 93 (K): -1.540 -0.167 0.162 -0.275 -0.581 -0.396 RESID 94 (E): -2.516 -0.170 -0.617 -0.660 2.023 -0.568 RESID 95 (M): 2.363 0.026 -0.128 0.781 0.519 0.077 RESID 96 (H): 4.644 0.254 -0.780 -0.764 0.534 0.457 RESID 97 (G): 0.024 ----- -2.093 0.501 ----- -0.147 RESID 98 (L): -2.800 0.140 -0.257 -1.667 1.197 0.314 RESID 99 (R): 0.478 -0.147 -0.740 0.047 -0.157 -0.420 RESID 100 (I): 0.540 -1.178 -2.303 1.368 -0.296 -0.284 RESID 101 (F): 0.252 -0.228 0.575 -0.926 -2.592 -0.182 RESID 102 (T): 2.468 0.038 0.694 -1.625 -2.405 0.133 RESID 103 (S): -2.390 -0.057 0.076 -0.457 -0.722 0.351 RESID 104 (V): -2.333 0.010 0.420 -0.114 -3.205 -0.129 RESID 105 (P): ----- -0.368 -0.135 -0.034 -0.656 ----- RESID 106 (K): 0.193 -0.363 -0.784 0.565 -1.012 -0.079 DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 75 Average Difference: -0.065 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 84 Average Difference: 0.127 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 79 Average Difference: 0.203 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 79 Average Difference: 0.129 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 74 Average Difference: 0.509 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 75 Average Difference: -0.002 +/- 0.553 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.555 -0.281 RESID 28 (T): C 174.236 174.236 172.646 1.590 RESID 28 (T): CA 61.643 61.643 61.243 0.400 RESID 28 (T): CB 69.482 69.482 70.876 -1.394 RESID 29 (Q): N 123.443 123.443 119.543 3.900 RESID 29 (Q): HA 4.673 4.673 4.726 -0.053 RESID 29 (Q): C 176.344 176.344 175.282 1.062 RESID 29 (Q): CA 55.783 55.783 55.047 0.736 RESID 29 (Q): CB 31.427 31.427 30.433 0.994 RESID 29 (Q): H 8.394 8.394 8.512 -0.118 RESID 30 (T): N 114.633 114.633 113.399 1.234 RESID 30 (T): HA 4.389 4.389 4.613 -0.224 RESID 30 (T): C 174.880 174.880 174.734 0.146 RESID 30 (T): CA 60.544 60.544 60.120 0.424 RESID 30 (T): CB 70.437 70.437 71.652 -1.215 RESID 30 (T): H 9.253 9.253 8.126 1.127 RESID 31 (E): N 120.392 120.392 120.836 -0.444 RESID 31 (E): HA 3.919 3.919 4.253 -0.334 RESID 31 (E): C 179.428 179.428 178.403 1.025 RESID 31 (E): CA 59.539 59.539 59.376 0.163 RESID 31 (E): CB 28.871 28.871 29.286 -0.415 RESID 31 (E): H 8.901 8.901 8.959 -0.058 RESID 32 (G): N 107.333 107.333 108.202 -0.869 RESID 32 (G): C 175.276 175.276 175.651 -0.375 RESID 32 (G): CA 46.973 46.973 46.644 0.329 RESID 32 (G): H 8.551 8.551 8.723 -0.172 RESID 33 (E): N 120.504 120.504 122.876 -2.372 RESID 33 (E): HA 3.578 3.578 3.947 -0.369 RESID 33 (E): C 180.760 180.760 178.872 1.888 RESID 33 (E): CA 59.356 59.356 59.555 -0.199 RESID 33 (E): CB 29.835 29.835 29.646 0.188 RESID 33 (E): H 8.094 8.094 7.689 0.405 RESID 34 (L): N 121.855 121.855 118.873 2.982 RESID 34 (L): HA 3.812 3.812 4.051 -0.239 RESID 34 (L): C 178.510 178.510 178.812 -0.302 RESID 34 (L): CA 58.122 58.122 57.630 0.492 RESID 34 (L): CB 41.337 41.337 41.395 -0.058 RESID 34 (L): H 8.281 8.281 7.434 0.847 RESID 35 (R): N 121.316 121.316 119.993 1.323 RESID 35 (R): HA 3.934 3.934 3.915 0.019 RESID 35 (R): C 178.409 178.409 178.802 -0.393 RESID 35 (R): CA 59.175 59.175 59.438 -0.263 RESID 35 (R): CB 29.798 29.798 29.922 -0.124 RESID 35 (R): H 8.203 8.203 7.654 0.549 RESID 36 (V): N 118.084 118.084 118.823 -0.739 RESID 36 (V): HA 3.182 3.182 3.638 -0.456 RESID 36 (V): C 177.214 177.214 177.743 -0.529 RESID 36 (V): CA 66.712 66.712 66.647 0.065 RESID 36 (V): CB 31.040 31.040 31.377 -0.337 RESID 36 (V): H 8.127 8.127 8.346 -0.219 RESID 37 (T): N 115.067 115.067 116.981 -1.914 RESID 37 (T): HA 4.281 4.281 3.857 0.424 RESID 37 (T): C 174.631 174.631 177.033 -2.402 RESID 37 (T): CA 68.220 68.220 67.267 0.953 RESID 37 (T): CB 68.024 68.024 68.389 -0.365 RESID 37 (T): H 7.766 7.766 8.026 -0.260 RESID 38 (Q): N 119.900 119.900 119.236 0.664 RESID 38 (Q): HA 3.780 3.780 4.139 -0.359 RESID 38 (Q): C 178.410 178.410 178.154 0.256 RESID 38 (Q): CA 58.951 58.951 58.674 0.277 RESID 38 (Q): CB 27.478 27.478 28.321 -0.843 RESID 38 (Q): H 7.975 7.975 8.420 -0.445 RESID 39 (I): N 119.603 119.603 118.562 1.041 RESID 39 (I): HA 3.649 3.649 3.838 -0.189 RESID 39 (I): C 178.334 178.334 177.644 0.690 RESID 39 (I): CA 64.519 64.519 63.705 0.814 RESID 39 (I): CB 37.924 37.924 38.214 -0.290 RESID 39 (I): H 7.757 7.757 7.445 0.312 RESID 40 (L): N 117.998 117.998 121.799 -3.801 RESID 40 (L): HA 3.983 3.983 3.974 0.009 RESID 40 (L): C 178.009 178.009 178.944 -0.935 RESID 40 (L): CA 57.879 57.879 58.585 -0.706 RESID 40 (L): CB 41.708 41.708 41.483 0.226 RESID 40 (L): H 7.950 7.950 8.539 -0.589 RESID 41 (K): N 119.079 119.079 116.125 2.954 RESID 41 (K): HA 3.778 3.778 4.162 -0.384 RESID 41 (K): C 178.645 178.645 178.153 0.492 RESID 41 (K): CA 58.853 58.853 58.560 0.293 RESID 41 (K): CB 31.973 31.973 32.005 -0.032 RESID 41 (K): H 8.506 8.506 7.842 0.664 RESID 42 (E): N 116.511 116.511 118.932 -2.421 RESID 42 (E): HA 3.902 3.902 4.171 -0.269 RESID 42 (E): C 178.350 178.350 178.207 0.143 RESID 42 (E): CA 58.222 58.222 58.245 -0.023 RESID 42 (E): CB 29.245 29.245 30.046 -0.800 RESID 42 (E): H 7.394 7.394 7.626 -0.232 RESID 43 (K): N 116.802 116.802 118.045 -1.243 RESID 43 (K): HA 3.920 3.920 3.928 -0.008 RESID 43 (K): C 175.427 175.427 177.217 -1.790 RESID 43 (K): CA 56.066 56.066 57.062 -0.996 RESID 43 (K): CB 32.406 32.406 32.980 -0.574 RESID 43 (K): H 7.825 7.825 7.967 -0.142 RESID 44 (F): N 117.654 117.654 116.008 1.646 RESID 44 (F): HA 4.814 4.814 5.002 -0.188 RESID 44 (F): C 173.725 173.725 173.870 -0.145 RESID 44 (F): CA 56.062 56.062 55.363 0.699 RESID 44 (F): CB 37.238 37.238 38.305 -1.067 RESID 44 (F): H 8.130 8.130 8.041 0.089 RESID 45 (P): HA 4.459 4.459 4.413 0.046 RESID 45 (P): C 178.342 178.342 177.304 1.038 RESID 45 (P): CA 64.184 64.184 64.301 -0.117 RESID 45 (P): CB 31.655 31.655 31.771 -0.116 RESID 46 (R): N 116.625 116.625 116.620 0.005 RESID 46 (R): HA 4.288 4.288 4.519 -0.231 RESID 46 (R): C 176.710 176.710 176.587 0.123 RESID 46 (R): CA 54.969 54.969 55.112 -0.143 RESID 46 (R): CB 29.210 29.210 29.740 -0.530 RESID 46 (R): H 8.710 8.710 8.435 0.275 RESID 47 (A): N 124.605 124.605 123.144 1.461 RESID 47 (A): HA 4.254 4.254 4.321 -0.067 RESID 47 (A): C 178.076 178.076 178.552 -0.476 RESID 47 (A): CA 53.507 53.507 52.871 0.636 RESID 47 (A): CB 18.129 18.129 19.685 -1.556 RESID 47 (A): H 7.738 7.738 7.512 0.226 RESID 48 (T): N 114.737 114.737 112.663 2.074 RESID 48 (T): HA 4.146 4.146 4.346 -0.200 RESID 48 (T): C 175.612 175.612 174.605 1.007 RESID 48 (T): CA 62.417 62.417 61.952 0.465 RESID 48 (T): CB 68.210 68.210 70.011 -1.801 RESID 48 (T): H 8.515 8.515 8.805 -0.290 RESID 49 (A): N 122.515 122.515 123.971 -1.456 RESID 49 (A): HA 4.455 4.455 4.772 -0.317 RESID 49 (A): C 175.168 175.168 174.821 0.347 RESID 49 (A): CA 52.868 52.868 51.520 1.347 RESID 49 (A): CB 21.159 21.159 21.612 -0.453 RESID 49 (A): H 7.431 7.431 7.584 -0.153 RESID 50 (I): N 121.551 121.551 117.692 3.859 RESID 50 (I): HA 4.532 4.532 5.035 -0.503 RESID 50 (I): C 174.140 174.140 174.091 0.049 RESID 50 (I): CA 61.184 61.184 60.580 0.604 RESID 50 (I): CB 41.809 41.809 40.163 1.646 RESID 50 (I): H 8.130 8.130 8.239 -0.109 RESID 51 (K): N 129.068 129.068 124.174 4.894 RESID 51 (K): HA 4.545 4.545 4.753 -0.208 RESID 51 (K): C 173.919 173.919 173.485 0.434 RESID 51 (K): CA 55.426 55.426 54.446 0.980 RESID 51 (K): CB 35.349 35.349 35.718 -0.369 RESID 51 (K): H 9.165 9.165 8.702 0.463 RESID 52 (V): N 128.257 128.257 121.206 7.051 RESID 52 (V): HA 4.736 4.736 5.208 -0.472 RESID 52 (V): C 174.502 174.502 175.825 -1.323 RESID 52 (V): CA 60.864 60.864 60.291 0.573 RESID 52 (V): CB 33.819 33.819 35.264 -1.445 RESID 52 (V): H 8.504 8.504 8.527 -0.023 RESID 53 (T): N 121.708 121.708 119.875 1.833 RESID 53 (T): HA 4.788 4.788 4.808 -0.020 RESID 53 (T): C 173.526 173.526 173.021 0.505 RESID 53 (T): CA 60.532 60.532 61.748 -1.216 RESID 53 (T): CB 71.567 71.567 71.648 -0.081 RESID 53 (T): H 8.855 8.855 9.101 -0.246 RESID 54 (D): N 130.748 130.748 128.003 2.745 RESID 54 (D): HA 4.404 4.404 4.565 -0.161 RESID 54 (D): C 176.566 176.566 176.158 0.408 RESID 54 (D): CA 54.463 54.463 54.677 -0.214 RESID 54 (D): CB 39.418 39.418 41.858 -2.439 RESID 54 (D): H 11.385 11.385 8.563 2.822 RESID 55 (I): N 123.664 123.664 118.718 4.946 RESID 55 (I): HA 4.652 4.652 4.498 0.154 RESID 55 (I): C 175.057 175.057 174.821 0.236 RESID 55 (I): CA 61.001 61.001 59.543 1.458 RESID 55 (I): CB 36.276 36.276 37.673 -1.397 RESID 55 (I): H 7.937 7.937 8.172 -0.235 RESID 56 (S): N 117.981 117.981 116.888 1.093 RESID 56 (S): HA 4.662 4.662 4.702 -0.040 RESID 56 (S): C 175.119 175.119 175.050 0.069 RESID 56 (S): CA 56.523 56.523 57.142 -0.620 RESID 56 (S): CB 64.537 64.537 63.046 1.491 RESID 56 (S): H 9.400 9.400 8.544 0.856 RESID 57 (G): N 111.641 111.641 110.829 0.812 RESID 57 (G): C 175.080 175.080 175.027 0.053 RESID 57 (G): CA 46.060 46.060 47.156 -1.096 RESID 57 (G): H 8.516 8.516 7.765 0.751 RESID 58 (G): N 106.115 106.115 106.102 0.013 RESID 58 (G): C 174.502 174.502 174.167 0.335 RESID 58 (G): CA 45.570 45.570 45.187 0.383 RESID 58 (G): H 7.661 7.661 8.124 -0.463 RESID 59 (C): N 114.761 114.761 117.456 -2.695 RESID 59 (C): HA 4.473 4.473 4.636 -0.163 RESID 59 (C): C 175.368 175.368 174.689 0.679 RESID 59 (C): CA 58.541 58.541 59.172 -0.631 RESID 59 (C): CB 27.770 27.770 30.004 -2.234 RESID 59 (C): H 7.020 7.020 8.026 -1.006 RESID 60 (G): N 113.138 113.138 110.059 3.079 RESID 60 (G): C 172.663 172.663 173.845 -1.182 RESID 60 (G): CA 45.436 45.436 45.546 -0.110 RESID 60 (G): H 9.370 9.370 8.327 1.043 RESID 61 (A): N 120.750 120.750 121.068 -0.318 RESID 61 (A): HA 4.216 4.216 4.478 -0.262 RESID 61 (A): C 177.156 177.156 176.887 0.269 RESID 61 (A): CA 52.548 52.548 52.933 -0.385 RESID 61 (A): CB 19.803 19.803 19.642 0.161 RESID 61 (A): H 7.730 7.730 8.378 -0.648 RESID 62 (M): N 114.614 114.614 116.818 -2.204 RESID 62 (M): HA 4.854 4.854 4.599 0.255 RESID 62 (M): C 173.703 173.703 174.045 -0.342 RESID 62 (M): CA 54.507 54.507 54.650 -0.143 RESID 62 (M): CB 36.533 36.533 35.228 1.305 RESID 62 (M): H 7.077 7.077 7.633 -0.556 RESID 63 (Y): N 118.752 118.752 119.858 -1.106 RESID 63 (Y): HA 5.265 5.265 5.204 0.061 RESID 63 (Y): C 173.969 173.969 174.830 -0.861 RESID 63 (Y): CA 56.523 56.523 56.797 -0.274 RESID 63 (Y): CB 42.229 42.229 42.739 -0.509 RESID 63 (Y): H 7.568 7.568 8.374 -0.806 RESID 64 (E): N 122.144 122.144 122.004 0.140 RESID 64 (E): HA 5.245 5.245 5.274 -0.029 RESID 64 (E): C 175.035 175.035 175.837 -0.802 RESID 64 (E): CA 54.650 54.650 55.800 -1.150 RESID 64 (E): CB 32.466 32.466 32.111 0.355 RESID 64 (E): H 9.509 9.509 9.185 0.324 RESID 65 (I): N 128.373 128.373 125.473 2.900 RESID 65 (I): HA 4.607 4.607 4.912 -0.305 RESID 65 (I): C 173.304 173.304 174.366 -1.062 RESID 65 (I): CA 59.082 59.082 60.308 -1.226 RESID 65 (I): CB 40.172 40.172 41.603 -1.431 RESID 65 (I): H 9.125 9.125 9.121 0.004 RESID 66 (K): N 126.873 126.873 127.495 -0.622 RESID 66 (K): HA 5.516 5.516 5.112 0.404 RESID 66 (K): C 175.346 175.346 175.165 0.181 RESID 66 (K): CA 54.330 54.330 55.580 -1.250 RESID 66 (K): CB 33.857 33.857 34.447 -0.590 RESID 66 (K): H 8.990 8.990 9.034 -0.044 RESID 67 (I): N 121.723 121.723 123.385 -1.662 RESID 67 (I): HA 4.904 4.904 5.206 -0.302 RESID 67 (I): C 172.593 172.593 174.714 -2.121 RESID 67 (I): CA 59.301 59.301 59.079 0.222 RESID 67 (I): CB 41.682 41.682 42.262 -0.580 RESID 67 (I): H 8.292 8.292 8.996 -0.704 RESID 68 (E): N 129.053 129.053 123.596 5.457 RESID 68 (E): HA 5.271 5.271 5.106 0.165 RESID 68 (E): C 175.745 175.745 174.419 1.326 RESID 68 (E): CA 53.325 53.325 56.132 -2.807 RESID 68 (E): CB 32.772 32.772 33.334 -0.562 RESID 68 (E): H 8.577 8.577 8.597 -0.020 RESID 69 (S): N 115.327 115.327 120.041 -4.714 RESID 69 (S): HA 4.672 4.672 4.891 -0.219 RESID 69 (S): C 175.271 175.271 174.098 1.173 RESID 69 (S): CA 57.391 57.391 56.684 0.707 RESID 69 (S): CB 62.943 62.943 65.030 -2.087 RESID 69 (S): H 8.743 8.743 9.259 -0.516 RESID 70 (E): N 129.533 129.533 127.742 1.791 RESID 70 (E): HA 4.055 4.055 4.118 -0.063 RESID 70 (E): C 177.987 177.987 177.203 0.784 RESID 70 (E): CA 58.657 58.657 59.010 -0.353 RESID 70 (E): CB 29.161 29.161 29.503 -0.342 RESID 70 (E): H 9.744 9.744 9.001 0.743 RESID 71 (E): N 119.504 119.504 116.848 2.656 RESID 71 (E): HA 3.932 3.932 4.166 -0.234 RESID 71 (E): C 176.098 176.098 178.312 -2.214 RESID 71 (E): CA 57.939 57.939 57.941 -0.002 RESID 71 (E): CB 28.561 28.561 29.360 -0.799 RESID 71 (E): H 8.999 8.999 7.466 1.533 RESID 72 (F): N 115.889 115.889 120.080 -4.191 RESID 72 (F): HA 4.529 4.529 4.501 0.028 RESID 72 (F): C 175.140 175.140 176.819 -1.679 RESID 72 (F): CA 55.493 55.493 58.343 -2.849 RESID 72 (F): CB 37.633 37.633 39.014 -1.381 RESID 72 (F): H 6.983 6.983 8.018 -1.035 RESID 73 (K): N 120.336 120.336 119.771 0.565 RESID 73 (K): HA 3.900 3.900 4.162 -0.262 RESID 73 (K): C 176.137 176.137 177.783 -1.646 RESID 73 (K): CA 58.442 58.442 58.778 -0.336 RESID 73 (K): CB 32.609 32.609 32.007 0.603 RESID 73 (K): H 7.501 7.501 7.977 -0.476 RESID 74 (E): N 115.890 115.890 119.570 -3.680 RESID 74 (E): HA 3.904 3.904 4.318 -0.414 RESID 74 (E): C 175.048 175.048 175.504 -0.456 RESID 74 (E): CA 57.117 57.117 56.351 0.766 RESID 74 (E): CB 27.154 27.154 28.690 -1.536 RESID 74 (E): H 8.745 8.745 8.623 0.122 RESID 75 (K): N 117.415 117.415 120.976 -3.561 RESID 75 (K): HA 4.612 4.612 4.528 0.084 RESID 75 (K): C 176.881 176.881 176.053 0.828 RESID 75 (K): CA 53.781 53.781 54.551 -0.770 RESID 75 (K): CB 34.664 34.664 34.171 0.493 RESID 75 (K): H 7.440 7.440 7.317 0.123 RESID 76 (R): N 122.653 122.653 122.797 -0.144 RESID 76 (R): HA 4.347 4.347 4.272 0.075 RESID 76 (R): C 178.209 178.209 177.624 0.585 RESID 76 (R): CA 55.381 55.381 56.052 -0.671 RESID 76 (R): CB 30.540 30.540 30.745 -0.205 RESID 76 (R): H 8.792 8.792 8.690 0.102 RESID 77 (T): HA 3.819 3.819 3.743 0.076 RESID 77 (T): C 175.434 175.434 176.870 -1.436 RESID 77 (T): CA 67.427 67.427 67.049 0.378 RESID 77 (T): CB 67.981 67.981 68.373 -0.392 RESID 78 (V): N 116.135 116.135 120.822 -4.687 RESID 78 (V): HA 3.607 3.607 3.856 -0.249 RESID 78 (V): C 177.854 177.854 177.560 0.294 RESID 78 (V): CA 65.341 65.341 65.694 -0.353 RESID 78 (V): CB 30.773 30.773 31.660 -0.886 RESID 78 (V): H 8.291 8.291 8.144 0.147 RESID 79 (Q): N 119.013 119.013 117.546 1.467 RESID 79 (Q): HA 4.107 4.107 4.083 0.024 RESID 79 (Q): C 178.535 178.535 178.809 -0.274 RESID 79 (Q): CA 58.076 58.076 59.033 -0.957 RESID 79 (Q): CB 29.176 29.176 28.446 0.730 RESID 79 (Q): H 6.710 6.710 7.687 -0.977 RESID 80 (Q): N 119.825 119.825 120.077 -0.252 RESID 80 (Q): HA 3.954 3.954 4.127 -0.172 RESID 80 (Q): C 177.940 177.940 178.485 -0.545 RESID 80 (Q): CA 58.465 58.465 59.085 -0.620 RESID 80 (Q): CB 26.975 26.975 28.445 -1.470 RESID 80 (Q): H 7.939 7.939 8.330 -0.391 RESID 81 (H): N 116.655 116.655 118.954 -2.299 RESID 81 (H): HA 3.951 3.951 4.048 -0.097 RESID 81 (H): C 177.811 177.811 177.809 0.002 RESID 81 (H): CA 58.762 58.762 58.707 0.055 RESID 81 (H): CB 30.169 30.169 29.807 0.362 RESID 81 (H): H 8.306 8.306 7.986 0.320 RESID 82 (Q): N 119.582 119.582 118.894 0.688 RESID 82 (Q): HA 4.091 4.091 4.085 0.006 RESID 82 (Q): C 178.018 178.018 178.196 -0.178 RESID 82 (Q): CA 58.932 58.932 58.717 0.215 RESID 82 (Q): CB 27.469 27.469 27.942 -0.473 RESID 82 (Q): H 7.934 7.934 8.507 -0.573 RESID 83 (M): N 117.992 117.992 116.809 1.183 RESID 83 (M): HA 4.064 4.064 4.341 -0.277 RESID 83 (M): C 179.230 179.230 178.914 0.316 RESID 83 (M): CA 59.465 59.465 59.090 0.375 RESID 83 (M): CB 34.026 34.026 32.668 1.358 RESID 83 (M): H 7.928 7.928 7.926 0.002 RESID 84 (V): N 120.650 120.650 119.587 1.063 RESID 84 (V): HA 3.580 3.580 4.006 -0.426 RESID 84 (V): C 176.333 176.333 177.844 -1.511 RESID 84 (V): CA 66.895 66.895 65.657 1.238 RESID 84 (V): CB 31.189 31.189 31.342 -0.153 RESID 84 (V): H 7.444 7.444 7.839 -0.395 RESID 85 (N): N 117.636 117.636 118.527 -0.891 RESID 85 (N): HA 4.060 4.060 4.399 -0.339 RESID 85 (N): C 178.004 178.004 177.426 0.578 RESID 85 (N): CA 56.797 56.797 56.841 -0.044 RESID 85 (N): CB 38.563 38.563 38.739 -0.176 RESID 85 (N): H 8.354 8.354 8.216 0.138 RESID 86 (Q): N 116.916 116.916 119.307 -2.391 RESID 86 (Q): HA 3.842 3.842 4.086 -0.244 RESID 86 (Q): C 178.163 178.163 177.745 0.418 RESID 86 (Q): CA 58.442 58.442 58.151 0.291 RESID 86 (Q): CB 27.820 27.820 28.438 -0.618 RESID 86 (Q): H 8.524 8.524 8.505 0.019 RESID 87 (A): N 120.266 120.266 120.113 0.153 RESID 87 (A): HA 3.984 3.984 4.183 -0.199 RESID 87 (A): C 178.159 178.159 178.517 -0.358 RESID 87 (A): CA 54.238 54.238 54.555 -0.317 RESID 87 (A): CB 18.578 18.578 18.971 -0.393 RESID 87 (A): H 7.484 7.484 7.671 -0.187 RESID 88 (L): N 113.307 113.307 113.035 0.272 RESID 88 (L): HA 4.354 4.354 4.725 -0.371 RESID 88 (L): C 177.310 177.310 177.428 -0.118 RESID 88 (L): CA 54.113 54.113 54.081 0.032 RESID 88 (L): CB 42.346 42.346 41.800 0.546 RESID 88 (L): H 7.196 7.196 7.469 -0.273 RESID 89 (K): N 120.127 120.127 122.641 -2.514 RESID 89 (K): HA 3.966 3.966 4.119 -0.153 RESID 89 (K): C 177.161 177.161 177.534 -0.373 RESID 89 (K): CA 59.402 59.402 59.551 -0.149 RESID 89 (K): CB 32.105 32.105 32.199 -0.094 RESID 89 (K): H 7.338 7.338 7.885 -0.547 RESID 90 (E): N 115.917 115.917 115.978 -0.061 RESID 90 (E): HA 4.092 4.092 4.234 -0.142 RESID 90 (E): C 176.879 176.879 177.109 -0.230 RESID 90 (E): CA 57.387 57.387 57.779 -0.392 RESID 90 (E): CB 28.809 28.809 29.980 -1.171 RESID 90 (E): H 8.240 8.240 8.299 -0.059 RESID 91 (E): N 118.001 118.001 119.334 -1.333 RESID 91 (E): HA 4.203 4.203 4.441 -0.238 RESID 91 (E): C 176.544 176.544 176.376 0.168 RESID 91 (E): CA 56.723 56.723 56.990 -0.267 RESID 91 (E): CB 30.720 30.720 31.963 -1.243 RESID 91 (E): H 7.640 7.640 7.879 -0.239 RESID 92 (I): N 118.184 118.184 119.026 -0.842 RESID 92 (I): HA 4.092 4.092 4.517 -0.425 RESID 92 (I): C 175.564 175.564 174.666 0.898 RESID 92 (I): CA 59.988 59.988 59.394 0.594 RESID 92 (I): CB 37.540 37.540 39.617 -2.078 RESID 92 (I): H 7.903 7.903 8.218 -0.315 RESID 93 (K): N 122.921 122.921 123.421 -0.500 RESID 93 (K): HA 4.089 4.089 4.366 -0.277 RESID 93 (K): C 177.055 177.055 177.151 -0.096 RESID 93 (K): CA 57.726 57.726 57.169 0.557 RESID 93 (K): CB 32.115 32.115 32.963 -0.848 RESID 93 (K): H 8.047 8.047 8.308 -0.261 RESID 94 (E): N 117.376 117.376 121.131 -3.755 RESID 94 (E): HA 4.295 4.295 4.304 -0.009 RESID 94 (E): C 175.931 175.931 175.862 0.069 RESID 94 (E): CA 55.335 55.335 55.466 -0.131 RESID 94 (E): CB 29.133 29.133 27.397 1.736 RESID 94 (E): H 7.884 7.884 8.265 -0.381 RESID 95 (M): N 120.642 120.642 118.209 2.433 RESID 95 (M): HA 4.275 4.275 4.146 0.129 RESID 95 (M): C 176.100 176.100 177.444 -1.344 RESID 95 (M): CA 56.024 56.024 56.527 -0.503 RESID 95 (M): CB 32.118 32.118 31.774 0.344 RESID 95 (M): H 8.080 8.080 7.735 0.345 RESID 96 (H): N 119.198 119.198 115.096 4.102 RESID 96 (H): HA 4.641 4.641 4.434 0.207 RESID 96 (H): C 175.568 175.568 176.051 -0.483 RESID 96 (H): CA 56.415 56.415 57.411 -0.996 RESID 96 (H): CB 30.204 30.204 28.707 1.497 RESID 96 (H): H 8.441 8.441 8.021 0.420 RESID 97 (G): N 107.376 107.376 107.865 -0.489 RESID 97 (G): C 171.839 171.839 173.446 -1.607 RESID 97 (G): CA 45.353 45.353 44.911 0.442 RESID 97 (G): H 7.835 7.835 7.892 -0.057 RESID 98 (L): N 117.924 117.924 121.312 -3.388 RESID 98 (L): HA 5.040 5.040 4.943 0.097 RESID 98 (L): C 176.180 176.180 176.492 -0.312 RESID 98 (L): CA 53.515 53.515 54.848 -1.333 RESID 98 (L): CB 44.480 44.480 43.547 0.933 RESID 98 (L): H 7.678 7.678 7.414 0.264 RESID 99 (R): N 125.090 125.090 124.422 0.668 RESID 99 (R): HA 4.374 4.374 4.545 -0.171 RESID 99 (R): C 173.637 173.637 174.210 -0.573 RESID 99 (R): CA 54.832 54.832 54.868 -0.036 RESID 99 (R): CB 31.324 31.324 31.835 -0.511 RESID 99 (R): H 8.672 8.672 9.205 -0.533 RESID 100 (I): N 125.119 125.119 124.817 0.302 RESID 100 (I): HA 4.205 4.205 5.275 -1.070 RESID 100 (I): C 173.489 173.489 175.323 -1.834 RESID 100 (I): CA 60.909 60.909 59.732 1.177 RESID 100 (I): CB 39.953 39.953 40.130 -0.177 RESID 100 (I): H 8.063 8.063 8.224 -0.161 RESID 101 (F): N 125.171 125.171 124.022 1.149 RESID 101 (F): HA 4.717 4.717 4.963 -0.246 RESID 101 (F): C 174.791 174.791 174.489 0.302 RESID 101 (F): CA 56.432 56.432 57.204 -0.772 RESID 101 (F): CB 40.118 40.118 42.871 -2.753 RESID 101 (F): H 8.984 8.984 9.252 -0.268 RESID 102 (T): N 115.901 115.901 112.086 3.815 RESID 102 (T): HA 5.122 5.122 4.798 0.324 RESID 102 (T): C 174.236 174.236 172.701 1.535 RESID 102 (T): CA 58.625 58.625 59.845 -1.220 RESID 102 (T): CB 69.201 69.201 71.089 -1.888 RESID 102 (T): H 8.503 8.503 8.283 0.220 RESID 103 (S): N 112.894 112.894 114.463 -1.569 RESID 103 (S): HA 4.650 4.650 4.503 0.147 RESID 103 (S): C 172.161 172.161 171.871 0.290 RESID 103 (S): CA 56.980 56.980 57.758 -0.778 RESID 103 (S): CB 65.058 65.058 65.076 -0.018 RESID 103 (S): H 8.271 8.271 7.919 0.352 RESID 104 (V): N 117.941 117.941 120.789 -2.848 RESID 104 (V): HA 4.655 4.655 4.655 -0.000 RESID 104 (V): C 174.270 174.270 173.501 0.769 RESID 104 (V): CA 58.442 58.442 58.374 0.068 RESID 104 (V): CB 32.695 32.695 35.475 -2.780 RESID 104 (V): H 8.219 8.219 8.493 -0.274 RESID 105 (P): HA 4.251 4.251 4.613 -0.362 RESID 105 (P): C 176.123 176.123 176.005 0.118 RESID 105 (P): CA 62.783 62.783 62.813 -0.030 RESID 105 (P): CB 31.632 31.632 32.434 -0.802 RESID 106 (K): N 123.090 123.090 121.818 1.272 RESID 106 (K): HA 4.135 4.135 4.534 -0.399 RESID 106 (K): C 175.457 175.457 176.092 -0.635 RESID 106 (K): CA 56.133 56.133 55.212 0.921 RESID 106 (K): CB 32.573 32.573 33.293 -0.720 RESID 106 (K): H 8.446 8.446 8.458 -0.012 N HA C CA CB H RESID 29 (Q): 3.900 -0.053 1.062 0.736 0.994 -0.118 RESID 30 (T): 1.234 -0.224 0.146 0.424 -1.215 1.127 RESID 31 (E): -0.444 -0.334 1.025 0.163 -0.415 -0.058 RESID 32 (G): -0.869 ----- -0.375 0.329 ----- -0.172 RESID 33 (E): -2.372 -0.369 1.888 -0.199 0.188 0.405 RESID 34 (L): 2.982 -0.239 -0.302 0.492 -0.058 0.847 RESID 35 (R): 1.323 0.019 -0.393 -0.263 -0.124 0.549 RESID 36 (V): -0.739 -0.456 -0.529 0.065 -0.337 -0.219 RESID 37 (T): -1.914 0.424 -2.402 0.953 -0.365 -0.260 RESID 38 (Q): 0.664 -0.359 0.256 0.277 -0.843 -0.445 RESID 39 (I): 1.041 -0.189 0.690 0.814 -0.290 0.312 RESID 40 (L): -3.801 0.009 -0.935 -0.706 0.226 -0.589 RESID 41 (K): 2.954 -0.384 0.492 0.293 -0.032 0.664 RESID 42 (E): -2.421 -0.269 0.143 -0.023 -0.800 -0.232 RESID 43 (K): -1.243 -0.008 -1.790 -0.996 -0.574 -0.142 RESID 44 (F): 1.646 -0.188 -0.145 0.699 -1.067 0.089 RESID 45 (P): ----- 0.046 1.038 -0.117 -0.116 ----- RESID 46 (R): 0.005 -0.231 0.123 -0.143 -0.530 0.275 RESID 47 (A): 1.461 -0.067 -0.476 0.636 -1.556 0.226 RESID 48 (T): 2.074 -0.200 1.007 0.465 -1.801 -0.290 RESID 49 (A): -1.456 -0.317 0.347 1.347 -0.453 -0.153 RESID 50 (I): 3.859 -0.503 0.049 0.604 1.646 -0.109 RESID 51 (K): 4.894 -0.208 0.434 0.980 -0.369 0.463 RESID 52 (V): 7.051 -0.472 -1.323 0.573 -1.445 -0.023 RESID 53 (T): 1.833 -0.020 0.505 -1.216 -0.081 -0.246 RESID 54 (D): 2.745 -0.161 0.408 -0.214 -2.439 2.822 RESID 55 (I): 4.946 0.154 0.236 1.458 -1.397 -0.235 RESID 56 (S): 1.093 -0.040 0.069 -0.620 1.491 0.856 RESID 57 (G): 0.812 ----- 0.053 -1.096 ----- 0.751 RESID 58 (G): 0.013 ----- 0.335 0.383 ----- -0.463 RESID 59 (C): -2.695 -0.163 0.679 -0.631 -2.234 -1.006 RESID 60 (G): 3.079 ----- -1.182 -0.110 ----- 1.043 RESID 61 (A): -0.318 -0.262 0.269 -0.385 0.161 -0.648 RESID 62 (M): -2.204 0.255 -0.342 -0.143 1.305 -0.556 RESID 63 (Y): -1.106 0.061 -0.861 -0.274 -0.509 -0.806 RESID 64 (E): 0.140 -0.029 -0.802 -1.150 0.355 0.324 RESID 65 (I): 2.900 -0.305 -1.062 -1.226 -1.431 0.004 RESID 66 (K): -0.622 0.404 0.181 -1.250 -0.590 -0.044 RESID 67 (I): -1.662 -0.302 -2.121 0.222 -0.580 -0.704 RESID 68 (E): 5.457 0.165 1.326 -2.807 -0.562 -0.020 RESID 69 (S): -4.714 -0.219 1.173 0.707 -2.087 -0.516 RESID 70 (E): 1.791 -0.063 0.784 -0.353 -0.342 0.743 RESID 71 (E): 2.656 -0.234 -2.214 -0.002 -0.799 1.533 RESID 72 (F): -4.191 0.028 -1.679 -2.849 -1.381 -1.035 RESID 73 (K): 0.565 -0.262 -1.646 -0.336 0.603 -0.476 RESID 74 (E): -3.680 -0.414 -0.456 0.766 -1.536 0.122 RESID 75 (K): -3.561 0.084 0.828 -0.770 0.493 0.123 RESID 76 (R): -0.144 0.075 0.585 -0.671 -0.205 0.102 RESID 77 (T): ----- 0.076 -1.436 0.378 -0.392 ----- RESID 78 (V): -4.687 -0.249 0.294 -0.353 -0.886 0.147 RESID 79 (Q): 1.467 0.024 -0.274 -0.957 0.730 -0.977 RESID 80 (Q): -0.252 -0.172 -0.545 -0.620 -1.470 -0.391 RESID 81 (H): -2.299 -0.097 0.002 0.055 0.362 0.320 RESID 82 (Q): 0.688 0.006 -0.178 0.215 -0.473 -0.573 RESID 83 (M): 1.183 -0.277 0.316 0.375 1.358 0.002 RESID 84 (V): 1.063 -0.426 -1.511 1.238 -0.153 -0.395 RESID 85 (N): -0.891 -0.339 0.578 -0.044 -0.176 0.138 RESID 86 (Q): -2.391 -0.244 0.418 0.291 -0.618 0.019 RESID 87 (A): 0.153 -0.199 -0.358 -0.317 -0.393 -0.187 RESID 88 (L): 0.272 -0.371 -0.118 0.032 0.546 -0.273 RESID 89 (K): -2.514 -0.153 -0.373 -0.149 -0.094 -0.547 RESID 90 (E): -0.061 -0.142 -0.230 -0.392 -1.171 -0.059 RESID 91 (E): -1.333 -0.238 0.168 -0.267 -1.243 -0.239 RESID 92 (I): -0.842 -0.425 0.898 0.594 -2.078 -0.315 RESID 93 (K): -0.500 -0.277 -0.096 0.557 -0.848 -0.261 RESID 94 (E): -3.755 -0.009 0.069 -0.131 1.736 -0.381 RESID 95 (M): 2.433 0.129 -1.344 -0.503 0.344 0.345 RESID 96 (H): 4.102 0.207 -0.483 -0.996 1.497 0.420 RESID 97 (G): -0.489 ----- -1.607 0.442 ----- -0.057 RESID 98 (L): -3.388 0.097 -0.312 -1.333 0.933 0.264 RESID 99 (R): 0.668 -0.171 -0.573 -0.036 -0.511 -0.533 RESID 100 (I): 0.302 -1.070 -1.834 1.177 -0.177 -0.161 RESID 101 (F): 1.149 -0.246 0.302 -0.772 -2.753 -0.268 RESID 102 (T): 3.815 0.324 1.535 -1.220 -1.888 0.220 RESID 103 (S): -1.569 0.147 0.290 -0.778 -0.018 0.352 RESID 104 (V): -2.848 -0.000 0.769 0.068 -2.780 -0.274 RESID 105 (P): ----- -0.362 0.118 -0.030 -0.802 ----- RESID 106 (K): 1.272 -0.399 -0.635 0.921 -0.720 -0.012 DATA CS_STAT_INFO N RMS: 2.513 ppm Count: 75 Average Difference: -0.183 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 84 Average Difference: 0.132 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 79 Average Difference: 0.120 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.800 ppm Count: 79 Average Difference: 0.093 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 74 Average Difference: 0.468 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 75 Average Difference: -0.002 +/- 0.592 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.042 0.232 RESID 28 (T): C 174.236 174.236 173.603 0.633 RESID 28 (T): CA 61.643 61.643 62.855 -1.212 RESID 28 (T): CB 69.482 69.482 68.110 1.372 RESID 29 (Q): N 123.443 123.443 117.741 5.702 RESID 29 (Q): HA 4.673 4.673 4.211 0.462 RESID 29 (Q): C 176.344 176.344 175.767 0.577 RESID 29 (Q): CA 55.783 55.783 57.523 -1.740 RESID 29 (Q): CB 31.427 31.427 29.280 2.147 RESID 29 (Q): H 8.394 8.394 8.162 0.232 RESID 30 (T): N 114.633 114.633 113.561 1.072 RESID 30 (T): HA 4.389 4.389 4.597 -0.208 RESID 30 (T): C 174.880 174.880 175.330 -0.450 RESID 30 (T): CA 60.544 60.544 59.496 1.048 RESID 30 (T): CB 70.437 70.437 71.219 -0.782 RESID 30 (T): H 9.253 9.253 7.922 1.331 RESID 31 (E): N 120.392 120.392 120.506 -0.114 RESID 31 (E): HA 3.919 3.919 4.139 -0.220 RESID 31 (E): C 179.428 179.428 178.485 0.943 RESID 31 (E): CA 59.539 59.539 59.130 0.409 RESID 31 (E): CB 28.871 28.871 29.385 -0.514 RESID 31 (E): H 8.901 8.901 9.002 -0.101 RESID 32 (G): N 107.333 107.333 108.868 -1.535 RESID 32 (G): C 175.276 175.276 175.702 -0.426 RESID 32 (G): CA 46.973 46.973 46.621 0.352 RESID 32 (G): H 8.551 8.551 8.598 -0.047 RESID 33 (E): N 120.504 120.504 122.984 -2.480 RESID 33 (E): HA 3.578 3.578 3.908 -0.330 RESID 33 (E): C 180.760 180.760 178.911 1.849 RESID 33 (E): CA 59.356 59.356 59.765 -0.409 RESID 33 (E): CB 29.835 29.835 29.729 0.106 RESID 33 (E): H 8.094 8.094 8.150 -0.056 RESID 34 (L): N 121.855 121.855 118.729 3.126 RESID 34 (L): HA 3.812 3.812 4.039 -0.227 RESID 34 (L): C 178.510 178.510 178.986 -0.476 RESID 34 (L): CA 58.122 58.122 57.644 0.478 RESID 34 (L): CB 41.337 41.337 41.462 -0.124 RESID 34 (L): H 8.281 8.281 7.431 0.851 RESID 35 (R): N 121.316 121.316 119.749 1.567 RESID 35 (R): HA 3.934 3.934 3.984 -0.050 RESID 35 (R): C 178.409 178.409 178.774 -0.365 RESID 35 (R): CA 59.175 59.175 59.300 -0.125 RESID 35 (R): CB 29.798 29.798 29.879 -0.081 RESID 35 (R): H 8.203 8.203 7.674 0.529 RESID 36 (V): N 118.084 118.084 118.530 -0.446 RESID 36 (V): HA 3.182 3.182 3.639 -0.457 RESID 36 (V): C 177.214 177.214 177.929 -0.715 RESID 36 (V): CA 66.712 66.712 66.612 0.099 RESID 36 (V): CB 31.040 31.040 31.028 0.012 RESID 36 (V): H 8.127 8.127 8.451 -0.324 RESID 37 (T): N 115.067 115.067 116.779 -1.712 RESID 37 (T): HA 4.281 4.281 3.875 0.406 RESID 37 (T): C 174.631 174.631 176.906 -2.275 RESID 37 (T): CA 68.220 68.220 66.896 1.324 RESID 37 (T): CB 68.024 68.024 68.602 -0.578 RESID 37 (T): H 7.766 7.766 8.169 -0.403 RESID 38 (Q): N 119.900 119.900 120.014 -0.114 RESID 38 (Q): HA 3.780 3.780 4.112 -0.332 RESID 38 (Q): C 178.410 178.410 178.659 -0.249 RESID 38 (Q): CA 58.951 58.951 58.317 0.634 RESID 38 (Q): CB 27.478 27.478 27.996 -0.518 RESID 38 (Q): H 7.975 7.975 8.076 -0.101 RESID 39 (I): N 119.603 119.603 119.987 -0.384 RESID 39 (I): HA 3.649 3.649 3.786 -0.137 RESID 39 (I): C 178.334 178.334 177.763 0.571 RESID 39 (I): CA 64.519 64.519 64.376 0.143 RESID 39 (I): CB 37.924 37.924 37.769 0.155 RESID 39 (I): H 7.757 7.757 7.554 0.203 RESID 40 (L): N 117.998 117.998 121.518 -3.520 RESID 40 (L): HA 3.983 3.983 4.052 -0.069 RESID 40 (L): C 178.009 178.009 179.103 -1.094 RESID 40 (L): CA 57.879 57.879 58.658 -0.779 RESID 40 (L): CB 41.708 41.708 41.344 0.364 RESID 40 (L): H 7.950 7.950 8.420 -0.470 RESID 41 (K): N 119.079 119.079 116.265 2.814 RESID 41 (K): HA 3.778 3.778 4.069 -0.291 RESID 41 (K): C 178.645 178.645 178.009 0.636 RESID 41 (K): CA 58.853 58.853 59.126 -0.273 RESID 41 (K): CB 31.973 31.973 32.051 -0.078 RESID 41 (K): H 8.506 8.506 7.818 0.688 RESID 42 (E): N 116.511 116.511 117.613 -1.102 RESID 42 (E): HA 3.902 3.902 4.229 -0.327 RESID 42 (E): C 178.350 178.350 178.286 0.064 RESID 42 (E): CA 58.222 58.222 57.601 0.621 RESID 42 (E): CB 29.245 29.245 30.259 -1.014 RESID 42 (E): H 7.394 7.394 7.540 -0.146 RESID 43 (K): N 116.802 116.802 118.241 -1.439 RESID 43 (K): HA 3.920 3.920 3.919 0.001 RESID 43 (K): C 175.427 175.427 176.612 -1.185 RESID 43 (K): CA 56.066 56.066 56.760 -0.694 RESID 43 (K): CB 32.406 32.406 32.604 -0.198 RESID 43 (K): H 7.825 7.825 8.212 -0.387 RESID 44 (F): N 117.654 117.654 116.171 1.483 RESID 44 (F): HA 4.814 4.814 5.017 -0.203 RESID 44 (F): C 173.725 173.725 173.902 -0.177 RESID 44 (F): CA 56.062 56.062 55.338 0.724 RESID 44 (F): CB 37.238 37.238 38.614 -1.376 RESID 44 (F): H 8.130 8.130 7.875 0.255 RESID 45 (P): HA 4.459 4.459 4.386 0.073 RESID 45 (P): C 178.342 178.342 177.355 0.987 RESID 45 (P): CA 64.184 64.184 64.189 -0.005 RESID 45 (P): CB 31.655 31.655 31.785 -0.130 RESID 46 (R): N 116.625 116.625 116.822 -0.197 RESID 46 (R): HA 4.288 4.288 4.301 -0.013 RESID 46 (R): C 176.710 176.710 176.181 0.529 RESID 46 (R): CA 54.969 54.969 55.383 -0.414 RESID 46 (R): CB 29.210 29.210 29.450 -0.240 RESID 46 (R): H 8.710 8.710 8.515 0.195 RESID 47 (A): N 124.605 124.605 122.294 2.311 RESID 47 (A): HA 4.254 4.254 4.523 -0.269 RESID 47 (A): C 178.076 178.076 177.868 0.208 RESID 47 (A): CA 53.507 53.507 52.762 0.745 RESID 47 (A): CB 18.129 18.129 19.566 -1.437 RESID 47 (A): H 7.738 7.738 7.498 0.240 RESID 48 (T): N 114.737 114.737 112.991 1.746 RESID 48 (T): HA 4.146 4.146 4.392 -0.246 RESID 48 (T): C 175.612 175.612 174.784 0.828 RESID 48 (T): CA 62.417 62.417 62.214 0.203 RESID 48 (T): CB 68.210 68.210 70.538 -2.328 RESID 48 (T): H 8.515 8.515 8.754 -0.239 RESID 49 (A): N 122.515 122.515 125.254 -2.739 RESID 49 (A): HA 4.455 4.455 4.783 -0.328 RESID 49 (A): C 175.168 175.168 175.061 0.107 RESID 49 (A): CA 52.868 52.868 51.084 1.784 RESID 49 (A): CB 21.159 21.159 21.192 -0.033 RESID 49 (A): H 7.431 7.431 7.577 -0.145 RESID 50 (I): N 121.551 121.551 118.309 3.242 RESID 50 (I): HA 4.532 4.532 4.988 -0.456 RESID 50 (I): C 174.140 174.140 174.353 -0.213 RESID 50 (I): CA 61.184 61.184 60.583 0.601 RESID 50 (I): CB 41.809 41.809 39.449 2.360 RESID 50 (I): H 8.130 8.130 8.397 -0.267 RESID 51 (K): N 129.068 129.068 124.507 4.561 RESID 51 (K): HA 4.545 4.545 4.697 -0.152 RESID 51 (K): C 173.919 173.919 173.582 0.337 RESID 51 (K): CA 55.426 55.426 54.403 1.023 RESID 51 (K): CB 35.349 35.349 35.600 -0.251 RESID 51 (K): H 9.165 9.165 8.659 0.506 RESID 52 (V): N 128.257 128.257 121.747 6.510 RESID 52 (V): HA 4.736 4.736 5.303 -0.567 RESID 52 (V): C 174.502 174.502 175.689 -1.187 RESID 52 (V): CA 60.864 60.864 60.179 0.685 RESID 52 (V): CB 33.819 33.819 35.378 -1.559 RESID 52 (V): H 8.504 8.504 8.472 0.032 RESID 53 (T): N 121.708 121.708 118.270 3.438 RESID 53 (T): HA 4.788 4.788 4.724 0.064 RESID 53 (T): C 173.526 173.526 172.726 0.800 RESID 53 (T): CA 60.532 60.532 60.909 -0.377 RESID 53 (T): CB 71.567 71.567 72.275 -0.708 RESID 53 (T): H 8.855 8.855 8.662 0.193 RESID 54 (D): N 130.748 130.748 126.078 4.670 RESID 54 (D): HA 4.404 4.404 4.480 -0.076 RESID 54 (D): C 176.566 176.566 176.657 -0.091 RESID 54 (D): CA 54.463 54.463 53.832 0.631 RESID 54 (D): CB 39.418 39.418 41.449 -2.031 RESID 54 (D): H 11.385 11.385 8.978 2.407 RESID 55 (I): N 123.664 123.664 119.706 3.958 RESID 55 (I): HA 4.652 4.652 4.582 0.070 RESID 55 (I): C 175.057 175.057 175.066 -0.009 RESID 55 (I): CA 61.001 61.001 59.800 1.201 RESID 55 (I): CB 36.276 36.276 37.512 -1.236 RESID 55 (I): H 7.937 7.937 8.145 -0.208 RESID 56 (S): N 117.981 117.981 115.556 2.425 RESID 56 (S): HA 4.662 4.662 4.643 0.019 RESID 56 (S): C 175.119 175.119 175.630 -0.511 RESID 56 (S): CA 56.523 56.523 57.115 -0.592 RESID 56 (S): CB 64.537 64.537 63.908 0.629 RESID 56 (S): H 9.400 9.400 7.963 1.437 RESID 57 (G): N 111.641 111.641 109.889 1.752 RESID 57 (G): C 175.080 175.080 174.940 0.140 RESID 57 (G): CA 46.060 46.060 45.938 0.122 RESID 57 (G): H 8.516 8.516 8.498 0.018 RESID 58 (G): N 106.115 106.115 106.422 -0.307 RESID 58 (G): C 174.502 174.502 173.871 0.631 RESID 58 (G): CA 45.570 45.570 45.059 0.511 RESID 58 (G): H 7.661 7.661 8.055 -0.394 RESID 59 (C): N 114.761 114.761 117.798 -3.037 RESID 59 (C): HA 4.473 4.473 4.620 -0.147 RESID 59 (C): C 175.368 175.368 175.028 0.340 RESID 59 (C): CA 58.541 58.541 58.985 -0.444 RESID 59 (C): CB 27.770 27.770 30.823 -3.053 RESID 59 (C): H 7.020 7.020 7.605 -0.585 RESID 60 (G): N 113.138 113.138 109.403 3.735 RESID 60 (G): C 172.663 172.663 174.647 -1.984 RESID 60 (G): CA 45.436 45.436 45.865 -0.429 RESID 60 (G): H 9.370 9.370 8.237 1.133 RESID 61 (A): N 120.750 120.750 120.523 0.227 RESID 61 (A): HA 4.216 4.216 4.525 -0.309 RESID 61 (A): C 177.156 177.156 175.781 1.375 RESID 61 (A): CA 52.548 52.548 51.978 0.570 RESID 61 (A): CB 19.803 19.803 20.278 -0.475 RESID 61 (A): H 7.730 7.730 8.133 -0.403 RESID 62 (M): N 114.614 114.614 119.150 -4.536 RESID 62 (M): HA 4.854 4.854 4.746 0.108 RESID 62 (M): C 173.703 173.703 173.157 0.546 RESID 62 (M): CA 54.507 54.507 55.143 -0.636 RESID 62 (M): CB 36.533 36.533 35.590 0.943 RESID 62 (M): H 7.077 7.077 7.893 -0.816 RESID 63 (Y): N 118.752 118.752 122.349 -3.597 RESID 63 (Y): HA 5.265 5.265 5.361 -0.096 RESID 63 (Y): C 173.969 173.969 174.498 -0.529 RESID 63 (Y): CA 56.523 56.523 56.535 -0.012 RESID 63 (Y): CB 42.229 42.229 42.892 -0.662 RESID 63 (Y): H 7.568 7.568 7.925 -0.357 RESID 64 (E): N 122.144 122.144 122.320 -0.176 RESID 64 (E): HA 5.245 5.245 5.137 0.108 RESID 64 (E): C 175.035 175.035 175.567 -0.532 RESID 64 (E): CA 54.650 54.650 55.888 -1.238 RESID 64 (E): CB 32.466 32.466 31.854 0.612 RESID 64 (E): H 9.509 9.509 9.119 0.390 RESID 65 (I): N 128.373 128.373 126.604 1.769 RESID 65 (I): HA 4.607 4.607 4.878 -0.271 RESID 65 (I): C 173.304 173.304 174.286 -0.982 RESID 65 (I): CA 59.082 59.082 60.294 -1.212 RESID 65 (I): CB 40.172 40.172 41.561 -1.389 RESID 65 (I): H 9.125 9.125 9.250 -0.125 RESID 66 (K): N 126.873 126.873 127.577 -0.704 RESID 66 (K): HA 5.516 5.516 5.146 0.370 RESID 66 (K): C 175.346 175.346 175.297 0.049 RESID 66 (K): CA 54.330 54.330 55.462 -1.133 RESID 66 (K): CB 33.857 33.857 34.315 -0.458 RESID 66 (K): H 8.990 8.990 9.029 -0.039 RESID 67 (I): N 121.723 121.723 123.828 -2.105 RESID 67 (I): HA 4.904 4.904 5.221 -0.317 RESID 67 (I): C 172.593 172.593 174.676 -2.083 RESID 67 (I): CA 59.301 59.301 59.206 0.094 RESID 67 (I): CB 41.682 41.682 41.912 -0.230 RESID 67 (I): H 8.292 8.292 9.164 -0.872 RESID 68 (E): N 129.053 129.053 124.767 4.286 RESID 68 (E): HA 5.271 5.271 5.188 0.083 RESID 68 (E): C 175.745 175.745 174.336 1.409 RESID 68 (E): CA 53.325 53.325 56.107 -2.782 RESID 68 (E): CB 32.772 32.772 33.182 -0.410 RESID 68 (E): H 8.577 8.577 8.743 -0.166 RESID 69 (S): N 115.327 115.327 121.630 -6.303 RESID 69 (S): HA 4.672 4.672 4.988 -0.316 RESID 69 (S): C 175.271 175.271 174.835 0.436 RESID 69 (S): CA 57.391 57.391 56.452 0.939 RESID 69 (S): CB 62.943 62.943 65.052 -2.109 RESID 69 (S): H 8.743 8.743 9.171 -0.428 RESID 70 (E): N 129.533 129.533 126.472 3.061 RESID 70 (E): HA 4.055 4.055 4.045 0.010 RESID 70 (E): C 177.987 177.987 177.789 0.198 RESID 70 (E): CA 58.657 58.657 59.527 -0.870 RESID 70 (E): CB 29.161 29.161 29.660 -0.499 RESID 70 (E): H 9.744 9.744 8.851 0.893 RESID 71 (E): N 119.504 119.504 118.515 0.989 RESID 71 (E): HA 3.932 3.932 4.166 -0.234 RESID 71 (E): C 176.098 176.098 178.340 -2.242 RESID 71 (E): CA 57.939 57.939 58.025 -0.086 RESID 71 (E): CB 28.561 28.561 29.410 -0.849 RESID 71 (E): H 8.999 8.999 7.531 1.468 RESID 72 (F): N 115.889 115.889 118.950 -3.061 RESID 72 (F): HA 4.529 4.529 4.564 -0.035 RESID 72 (F): C 175.140 175.140 176.323 -1.183 RESID 72 (F): CA 55.493 55.493 57.855 -2.362 RESID 72 (F): CB 37.633 37.633 38.343 -0.710 RESID 72 (F): H 6.983 6.983 8.031 -1.048 RESID 73 (K): N 120.336 120.336 118.913 1.423 RESID 73 (K): HA 3.900 3.900 4.208 -0.308 RESID 73 (K): C 176.137 176.137 178.043 -1.906 RESID 73 (K): CA 58.442 58.442 58.097 0.345 RESID 73 (K): CB 32.609 32.609 32.391 0.218 RESID 73 (K): H 7.501 7.501 7.299 0.202 RESID 74 (E): N 115.890 115.890 121.284 -5.394 RESID 74 (E): HA 3.904 3.904 4.348 -0.444 RESID 74 (E): C 175.048 175.048 175.356 -0.308 RESID 74 (E): CA 57.117 57.117 56.169 0.948 RESID 74 (E): CB 27.154 27.154 28.707 -1.553 RESID 74 (E): H 8.745 8.745 8.251 0.494 RESID 75 (K): N 117.415 117.415 119.457 -2.042 RESID 75 (K): HA 4.612 4.612 4.535 0.077 RESID 75 (K): C 176.881 176.881 174.908 1.973 RESID 75 (K): CA 53.781 53.781 54.993 -1.212 RESID 75 (K): CB 34.664 34.664 35.169 -0.504 RESID 75 (K): H 7.440 7.440 7.700 -0.260 RESID 76 (R): N 122.653 122.653 121.441 1.212 RESID 76 (R): HA 4.347 4.347 4.281 0.066 RESID 76 (R): C 178.209 178.209 177.558 0.651 RESID 76 (R): CA 55.381 55.381 56.135 -0.753 RESID 76 (R): CB 30.540 30.540 30.791 -0.251 RESID 76 (R): H 8.792 8.792 8.586 0.206 RESID 77 (T): HA 3.819 3.819 3.762 0.057 RESID 77 (T): C 175.434 175.434 176.569 -1.135 RESID 77 (T): CA 67.427 67.427 67.053 0.374 RESID 77 (T): CB 67.981 67.981 68.436 -0.455 RESID 78 (V): N 116.135 116.135 121.386 -5.251 RESID 78 (V): HA 3.607 3.607 3.869 -0.262 RESID 78 (V): C 177.854 177.854 177.168 0.686 RESID 78 (V): CA 65.341 65.341 65.880 -0.539 RESID 78 (V): CB 30.773 30.773 31.565 -0.792 RESID 78 (V): H 8.291 8.291 8.147 0.144 RESID 79 (Q): N 119.013 119.013 117.514 1.499 RESID 79 (Q): HA 4.107 4.107 4.129 -0.022 RESID 79 (Q): C 178.535 178.535 178.669 -0.134 RESID 79 (Q): CA 58.076 58.076 59.072 -0.996 RESID 79 (Q): CB 29.176 29.176 28.446 0.730 RESID 79 (Q): H 6.710 6.710 8.380 -1.670 RESID 80 (Q): N 119.825 119.825 119.836 -0.011 RESID 80 (Q): HA 3.954 3.954 4.062 -0.108 RESID 80 (Q): C 177.940 177.940 178.358 -0.418 RESID 80 (Q): CA 58.465 58.465 58.950 -0.485 RESID 80 (Q): CB 26.975 26.975 28.380 -1.405 RESID 80 (Q): H 7.939 7.939 8.134 -0.195 RESID 81 (H): N 116.655 116.655 118.984 -2.329 RESID 81 (H): HA 3.951 3.951 4.055 -0.104 RESID 81 (H): C 177.811 177.811 177.801 0.010 RESID 81 (H): CA 58.762 58.762 58.646 0.116 RESID 81 (H): CB 30.169 30.169 29.799 0.370 RESID 81 (H): H 8.306 8.306 7.967 0.339 RESID 82 (Q): N 119.582 119.582 118.562 1.020 RESID 82 (Q): HA 4.091 4.091 4.046 0.045 RESID 82 (Q): C 178.018 178.018 178.186 -0.168 RESID 82 (Q): CA 58.932 58.932 58.877 0.055 RESID 82 (Q): CB 27.469 27.469 28.053 -0.584 RESID 82 (Q): H 7.934 7.934 8.416 -0.482 RESID 83 (M): N 117.992 117.992 118.077 -0.085 RESID 83 (M): HA 4.064 4.064 4.322 -0.258 RESID 83 (M): C 179.230 179.230 178.551 0.679 RESID 83 (M): CA 59.465 59.465 59.678 -0.213 RESID 83 (M): CB 34.026 34.026 32.612 1.414 RESID 83 (M): H 7.928 7.928 7.832 0.096 RESID 84 (V): N 120.650 120.650 118.827 1.823 RESID 84 (V): HA 3.580 3.580 4.063 -0.483 RESID 84 (V): C 176.333 176.333 178.281 -1.948 RESID 84 (V): CA 66.895 66.895 66.079 0.816 RESID 84 (V): CB 31.189 31.189 30.747 0.442 RESID 84 (V): H 7.444 7.444 7.790 -0.346 RESID 85 (N): N 117.636 117.636 118.471 -0.835 RESID 85 (N): HA 4.060 4.060 4.417 -0.357 RESID 85 (N): C 178.004 178.004 177.512 0.492 RESID 85 (N): CA 56.797 56.797 56.890 -0.093 RESID 85 (N): CB 38.563 38.563 38.806 -0.243 RESID 85 (N): H 8.354 8.354 8.138 0.216 RESID 86 (Q): N 116.916 116.916 119.101 -2.185 RESID 86 (Q): HA 3.842 3.842 4.113 -0.271 RESID 86 (Q): C 178.163 178.163 177.815 0.348 RESID 86 (Q): CA 58.442 58.442 58.158 0.284 RESID 86 (Q): CB 27.820 27.820 28.656 -0.836 RESID 86 (Q): H 8.524 8.524 8.333 0.191 RESID 87 (A): N 120.266 120.266 121.676 -1.410 RESID 87 (A): HA 3.984 3.984 4.126 -0.142 RESID 87 (A): C 178.159 178.159 178.595 -0.436 RESID 87 (A): CA 54.238 54.238 54.878 -0.640 RESID 87 (A): CB 18.578 18.578 19.087 -0.509 RESID 87 (A): H 7.484 7.484 7.781 -0.297 RESID 88 (L): N 113.307 113.307 112.325 0.982 RESID 88 (L): HA 4.354 4.354 4.808 -0.454 RESID 88 (L): C 177.310 177.310 177.644 -0.334 RESID 88 (L): CA 54.113 54.113 53.953 0.160 RESID 88 (L): CB 42.346 42.346 41.573 0.773 RESID 88 (L): H 7.196 7.196 7.516 -0.320 RESID 89 (K): N 120.127 120.127 122.552 -2.425 RESID 89 (K): HA 3.966 3.966 3.998 -0.032 RESID 89 (K): C 177.161 177.161 177.404 -0.243 RESID 89 (K): CA 59.402 59.402 59.744 -0.342 RESID 89 (K): CB 32.105 32.105 32.225 -0.120 RESID 89 (K): H 7.338 7.338 7.686 -0.348 RESID 90 (E): N 115.917 115.917 115.175 0.742 RESID 90 (E): HA 4.092 4.092 4.259 -0.167 RESID 90 (E): C 176.879 176.879 176.901 -0.022 RESID 90 (E): CA 57.387 57.387 57.486 -0.099 RESID 90 (E): CB 28.809 28.809 29.791 -0.982 RESID 90 (E): H 8.240 8.240 8.488 -0.248 RESID 91 (E): N 118.001 118.001 117.876 0.125 RESID 91 (E): HA 4.203 4.203 4.377 -0.174 RESID 91 (E): C 176.544 176.544 177.237 -0.693 RESID 91 (E): CA 56.723 56.723 57.325 -0.602 RESID 91 (E): CB 30.720 30.720 31.408 -0.688 RESID 91 (E): H 7.640 7.640 7.880 -0.240 RESID 92 (I): N 118.184 118.184 120.637 -2.453 RESID 92 (I): HA 4.092 4.092 4.363 -0.271 RESID 92 (I): C 175.564 175.564 175.218 0.346 RESID 92 (I): CA 59.988 59.988 60.530 -0.542 RESID 92 (I): CB 37.540 37.540 38.990 -1.450 RESID 92 (I): H 7.903 7.903 8.308 -0.405 RESID 93 (K): N 122.921 122.921 124.703 -1.782 RESID 93 (K): HA 4.089 4.089 4.313 -0.224 RESID 93 (K): C 177.055 177.055 177.172 -0.117 RESID 93 (K): CA 57.726 57.726 57.629 0.097 RESID 93 (K): CB 32.115 32.115 32.549 -0.434 RESID 93 (K): H 8.047 8.047 8.660 -0.613 RESID 94 (E): N 117.376 117.376 120.314 -2.938 RESID 94 (E): HA 4.295 4.295 4.391 -0.096 RESID 94 (E): C 175.931 175.931 176.244 -0.313 RESID 94 (E): CA 55.335 55.335 56.169 -0.834 RESID 94 (E): CB 29.133 29.133 27.361 1.772 RESID 94 (E): H 7.884 7.884 8.400 -0.516 RESID 95 (M): N 120.642 120.642 117.487 3.155 RESID 95 (M): HA 4.275 4.275 4.264 0.011 RESID 95 (M): C 176.100 176.100 177.432 -1.332 RESID 95 (M): CA 56.024 56.024 56.372 -0.348 RESID 95 (M): CB 32.118 32.118 31.473 0.645 RESID 95 (M): H 8.080 8.080 7.790 0.289 RESID 96 (H): N 119.198 119.198 116.319 2.879 RESID 96 (H): HA 4.641 4.641 4.400 0.241 RESID 96 (H): C 175.568 175.568 176.262 -0.694 RESID 96 (H): CA 56.415 56.415 57.562 -1.147 RESID 96 (H): CB 30.204 30.204 29.302 0.902 RESID 96 (H): H 8.441 8.441 8.135 0.306 RESID 97 (G): N 107.376 107.376 107.371 0.005 RESID 97 (G): C 171.839 171.839 173.755 -1.916 RESID 97 (G): CA 45.353 45.353 45.127 0.226 RESID 97 (G): H 7.835 7.835 7.971 -0.136 RESID 98 (L): N 117.924 117.924 120.758 -2.834 RESID 98 (L): HA 5.040 5.040 4.714 0.326 RESID 98 (L): C 176.180 176.180 176.294 -0.114 RESID 98 (L): CA 53.515 53.515 54.677 -1.162 RESID 98 (L): CB 44.480 44.480 42.721 1.759 RESID 98 (L): H 7.678 7.678 7.048 0.630 RESID 99 (R): N 125.090 125.090 126.987 -1.897 RESID 99 (R): HA 4.374 4.374 4.479 -0.105 RESID 99 (R): C 173.637 173.637 174.597 -0.960 RESID 99 (R): CA 54.832 54.832 55.094 -0.262 RESID 99 (R): CB 31.324 31.324 30.520 0.804 RESID 99 (R): H 8.672 8.672 9.085 -0.413 RESID 100 (I): N 125.119 125.119 125.052 0.067 RESID 100 (I): HA 4.205 4.205 5.283 -1.078 RESID 100 (I): C 173.489 173.489 175.521 -2.032 RESID 100 (I): CA 60.909 60.909 59.803 1.106 RESID 100 (I): CB 39.953 39.953 39.946 0.007 RESID 100 (I): H 8.063 8.063 8.101 -0.038 RESID 101 (F): N 125.171 125.171 124.770 0.401 RESID 101 (F): HA 4.717 4.717 4.945 -0.228 RESID 101 (F): C 174.791 174.791 174.448 0.343 RESID 101 (F): CA 56.432 56.432 57.209 -0.777 RESID 101 (F): CB 40.118 40.118 42.609 -2.491 RESID 101 (F): H 8.984 8.984 9.236 -0.252 RESID 102 (T): N 115.901 115.901 113.308 2.593 RESID 102 (T): HA 5.122 5.122 5.202 -0.080 RESID 102 (T): C 174.236 174.236 173.247 0.989 RESID 102 (T): CA 58.625 58.625 59.868 -1.243 RESID 102 (T): CB 69.201 69.201 71.092 -1.891 RESID 102 (T): H 8.503 8.503 8.269 0.234 RESID 103 (S): N 112.894 112.894 114.536 -1.642 RESID 103 (S): HA 4.650 4.650 4.523 0.127 RESID 103 (S): C 172.161 172.161 171.841 0.320 RESID 103 (S): CA 56.980 56.980 57.641 -0.661 RESID 103 (S): CB 65.058 65.058 64.934 0.124 RESID 103 (S): H 8.271 8.271 8.173 0.098 RESID 104 (V): N 117.941 117.941 120.844 -2.903 RESID 104 (V): HA 4.655 4.655 4.746 -0.091 RESID 104 (V): C 174.270 174.270 173.759 0.511 RESID 104 (V): CA 58.442 58.442 58.689 -0.247 RESID 104 (V): CB 32.695 32.695 36.018 -3.323 RESID 104 (V): H 8.219 8.219 8.397 -0.178 RESID 105 (P): HA 4.251 4.251 4.606 -0.355 RESID 105 (P): C 176.123 176.123 175.847 0.276 RESID 105 (P): CA 62.783 62.783 62.955 -0.172 RESID 105 (P): CB 31.632 31.632 30.598 1.034 RESID 106 (K): N 123.090 123.090 125.696 -2.606 RESID 106 (K): HA 4.135 4.135 4.537 -0.402 RESID 106 (K): C 175.457 175.457 175.983 -0.526 RESID 106 (K): CA 56.133 56.133 56.447 -0.314 RESID 106 (K): CB 32.573 32.573 33.351 -0.778 RESID 106 (K): H 8.446 8.446 8.215 0.231 N HA C CA CB H RESID 29 (Q): 5.702 0.462 0.577 -1.740 2.147 0.232 RESID 30 (T): 1.072 -0.208 -0.450 1.048 -0.782 1.331 RESID 31 (E): -0.114 -0.220 0.943 0.409 -0.514 -0.101 RESID 32 (G): -1.535 ----- -0.426 0.352 ----- -0.047 RESID 33 (E): -2.480 -0.330 1.849 -0.409 0.106 -0.056 RESID 34 (L): 3.126 -0.227 -0.476 0.478 -0.124 0.851 RESID 35 (R): 1.567 -0.050 -0.365 -0.125 -0.081 0.529 RESID 36 (V): -0.446 -0.457 -0.715 0.099 0.012 -0.324 RESID 37 (T): -1.712 0.406 -2.275 1.324 -0.578 -0.403 RESID 38 (Q): -0.114 -0.332 -0.249 0.634 -0.518 -0.101 RESID 39 (I): -0.384 -0.137 0.571 0.143 0.155 0.203 RESID 40 (L): -3.520 -0.069 -1.094 -0.779 0.364 -0.470 RESID 41 (K): 2.814 -0.291 0.636 -0.273 -0.078 0.688 RESID 42 (E): -1.102 -0.327 0.064 0.621 -1.014 -0.146 RESID 43 (K): -1.439 0.001 -1.185 -0.694 -0.198 -0.387 RESID 44 (F): 1.483 -0.203 -0.177 0.724 -1.376 0.255 RESID 45 (P): ----- 0.073 0.987 -0.005 -0.130 ----- RESID 46 (R): -0.197 -0.013 0.529 -0.414 -0.240 0.195 RESID 47 (A): 2.311 -0.269 0.208 0.745 -1.437 0.240 RESID 48 (T): 1.746 -0.246 0.828 0.203 -2.328 -0.239 RESID 49 (A): -2.739 -0.328 0.107 1.784 -0.033 -0.145 RESID 50 (I): 3.242 -0.456 -0.213 0.601 2.360 -0.267 RESID 51 (K): 4.561 -0.152 0.337 1.023 -0.251 0.506 RESID 52 (V): 6.510 -0.567 -1.187 0.685 -1.559 0.032 RESID 53 (T): 3.438 0.064 0.800 -0.377 -0.708 0.193 RESID 54 (D): 4.670 -0.076 -0.091 0.631 -2.031 2.407 RESID 55 (I): 3.958 0.070 -0.009 1.201 -1.236 -0.208 RESID 56 (S): 2.425 0.019 -0.511 -0.592 0.629 1.437 RESID 57 (G): 1.752 ----- 0.140 0.122 ----- 0.018 RESID 58 (G): -0.307 ----- 0.631 0.511 ----- -0.394 RESID 59 (C): -3.037 -0.147 0.340 -0.444 -3.053 -0.585 RESID 60 (G): 3.735 ----- -1.984 -0.429 ----- 1.133 RESID 61 (A): 0.227 -0.309 1.375 0.570 -0.475 -0.403 RESID 62 (M): -4.536 0.108 0.546 -0.636 0.943 -0.816 RESID 63 (Y): -3.597 -0.096 -0.529 -0.012 -0.662 -0.357 RESID 64 (E): -0.176 0.108 -0.532 -1.238 0.612 0.390 RESID 65 (I): 1.769 -0.271 -0.982 -1.212 -1.389 -0.125 RESID 66 (K): -0.704 0.370 0.049 -1.133 -0.458 -0.039 RESID 67 (I): -2.105 -0.317 -2.083 0.094 -0.230 -0.872 RESID 68 (E): 4.286 0.083 1.409 -2.782 -0.410 -0.166 RESID 69 (S): -6.303 -0.316 0.436 0.939 -2.109 -0.428 RESID 70 (E): 3.061 0.010 0.198 -0.870 -0.499 0.893 RESID 71 (E): 0.989 -0.234 -2.242 -0.086 -0.849 1.468 RESID 72 (F): -3.061 -0.035 -1.183 -2.362 -0.710 -1.048 RESID 73 (K): 1.423 -0.308 -1.906 0.345 0.218 0.202 RESID 74 (E): -5.394 -0.444 -0.308 0.948 -1.553 0.494 RESID 75 (K): -2.042 0.077 1.973 -1.212 -0.504 -0.260 RESID 76 (R): 1.212 0.066 0.651 -0.753 -0.251 0.206 RESID 77 (T): ----- 0.057 -1.135 0.374 -0.455 ----- RESID 78 (V): -5.251 -0.262 0.686 -0.539 -0.792 0.144 RESID 79 (Q): 1.499 -0.022 -0.134 -0.996 0.730 -1.670 RESID 80 (Q): -0.011 -0.108 -0.418 -0.485 -1.405 -0.195 RESID 81 (H): -2.329 -0.104 0.010 0.116 0.370 0.339 RESID 82 (Q): 1.020 0.045 -0.168 0.055 -0.584 -0.482 RESID 83 (M): -0.085 -0.258 0.679 -0.213 1.414 0.096 RESID 84 (V): 1.823 -0.483 -1.948 0.816 0.442 -0.346 RESID 85 (N): -0.835 -0.357 0.492 -0.093 -0.243 0.216 RESID 86 (Q): -2.185 -0.271 0.348 0.284 -0.836 0.191 RESID 87 (A): -1.410 -0.142 -0.436 -0.640 -0.509 -0.297 RESID 88 (L): 0.982 -0.454 -0.334 0.160 0.773 -0.320 RESID 89 (K): -2.425 -0.032 -0.243 -0.342 -0.120 -0.348 RESID 90 (E): 0.742 -0.167 -0.022 -0.099 -0.982 -0.248 RESID 91 (E): 0.125 -0.174 -0.693 -0.602 -0.688 -0.240 RESID 92 (I): -2.453 -0.271 0.346 -0.542 -1.450 -0.405 RESID 93 (K): -1.782 -0.224 -0.117 0.097 -0.434 -0.613 RESID 94 (E): -2.938 -0.096 -0.313 -0.834 1.772 -0.516 RESID 95 (M): 3.155 0.011 -1.332 -0.348 0.645 0.289 RESID 96 (H): 2.879 0.241 -0.694 -1.147 0.902 0.306 RESID 97 (G): 0.005 ----- -1.916 0.226 ----- -0.136 RESID 98 (L): -2.834 0.326 -0.114 -1.162 1.759 0.630 RESID 99 (R): -1.897 -0.105 -0.960 -0.262 0.804 -0.413 RESID 100 (I): 0.067 -1.078 -2.032 1.106 0.007 -0.038 RESID 101 (F): 0.401 -0.228 0.343 -0.777 -2.491 -0.252 RESID 102 (T): 2.593 -0.080 0.989 -1.243 -1.891 0.234 RESID 103 (S): -1.642 0.127 0.320 -0.661 0.124 0.098 RESID 104 (V): -2.903 -0.091 0.511 -0.247 -3.323 -0.178 RESID 105 (P): ----- -0.355 0.276 -0.172 1.034 ----- RESID 106 (K): -2.606 -0.402 -0.526 -0.314 -0.778 0.231 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 75 Average Difference: -0.023 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 84 Average Difference: 0.121 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 79 Average Difference: 0.163 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.825 ppm Count: 79 Average Difference: 0.152 +/- 0.816 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 74 Average Difference: 0.347 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 75 Average Difference: -0.021 +/- 0.598 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.556 -0.282 RESID 28 (T): C 174.236 174.236 173.453 0.783 RESID 28 (T): CA 61.643 61.643 61.787 -0.144 RESID 28 (T): CB 69.482 69.482 70.345 -0.863 RESID 29 (Q): N 123.443 123.443 121.194 2.249 RESID 29 (Q): HA 4.673 4.673 4.449 0.224 RESID 29 (Q): C 176.344 176.344 175.168 1.176 RESID 29 (Q): CA 55.783 55.783 56.799 -1.016 RESID 29 (Q): CB 31.427 31.427 29.633 1.794 RESID 29 (Q): H 8.394 8.394 8.321 0.073 RESID 30 (T): N 114.633 114.633 113.778 0.855 RESID 30 (T): HA 4.389 4.389 4.636 -0.247 RESID 30 (T): C 174.880 174.880 175.259 -0.379 RESID 30 (T): CA 60.544 60.544 60.335 0.209 RESID 30 (T): CB 70.437 70.437 71.312 -0.875 RESID 30 (T): H 9.253 9.253 7.900 1.353 RESID 31 (E): N 120.392 120.392 120.715 -0.323 RESID 31 (E): HA 3.919 3.919 4.079 -0.160 RESID 31 (E): C 179.428 179.428 178.553 0.875 RESID 31 (E): CA 59.539 59.539 59.526 0.013 RESID 31 (E): CB 28.871 28.871 29.426 -0.555 RESID 31 (E): H 8.901 8.901 8.922 -0.021 RESID 32 (G): N 107.333 107.333 107.745 -0.412 RESID 32 (G): C 175.276 175.276 175.679 -0.403 RESID 32 (G): CA 46.973 46.973 46.400 0.573 RESID 32 (G): H 8.551 8.551 8.736 -0.185 RESID 33 (E): N 120.504 120.504 121.768 -1.264 RESID 33 (E): HA 3.578 3.578 3.876 -0.298 RESID 33 (E): C 180.760 180.760 178.604 2.156 RESID 33 (E): CA 59.356 59.356 60.062 -0.706 RESID 33 (E): CB 29.835 29.835 29.580 0.255 RESID 33 (E): H 8.094 8.094 7.937 0.157 RESID 34 (L): N 121.855 121.855 119.114 2.741 RESID 34 (L): HA 3.812 3.812 4.175 -0.363 RESID 34 (L): C 178.510 178.510 179.154 -0.644 RESID 34 (L): CA 58.122 58.122 57.719 0.403 RESID 34 (L): CB 41.337 41.337 41.414 -0.077 RESID 34 (L): H 8.281 8.281 7.841 0.440 RESID 35 (R): N 121.316 121.316 119.830 1.486 RESID 35 (R): HA 3.934 3.934 3.970 -0.036 RESID 35 (R): C 178.409 178.409 178.604 -0.195 RESID 35 (R): CA 59.175 59.175 59.346 -0.171 RESID 35 (R): CB 29.798 29.798 29.887 -0.088 RESID 35 (R): H 8.203 8.203 7.540 0.663 RESID 36 (V): N 118.084 118.084 118.993 -0.909 RESID 36 (V): HA 3.182 3.182 3.531 -0.349 RESID 36 (V): C 177.214 177.214 177.896 -0.682 RESID 36 (V): CA 66.712 66.712 66.658 0.054 RESID 36 (V): CB 31.040 31.040 31.410 -0.369 RESID 36 (V): H 8.127 8.127 8.541 -0.414 RESID 37 (T): N 115.067 115.067 115.834 -0.767 RESID 37 (T): HA 4.281 4.281 3.934 0.347 RESID 37 (T): C 174.631 174.631 177.087 -2.456 RESID 37 (T): CA 68.220 68.220 66.772 1.448 RESID 37 (T): CB 68.024 68.024 68.314 -0.290 RESID 37 (T): H 7.766 7.766 7.950 -0.184 RESID 38 (Q): N 119.900 119.900 120.265 -0.365 RESID 38 (Q): HA 3.780 3.780 4.149 -0.369 RESID 38 (Q): C 178.410 178.410 178.693 -0.283 RESID 38 (Q): CA 58.951 58.951 58.237 0.714 RESID 38 (Q): CB 27.478 27.478 28.014 -0.536 RESID 38 (Q): H 7.975 7.975 8.069 -0.094 RESID 39 (I): N 119.603 119.603 120.088 -0.485 RESID 39 (I): HA 3.649 3.649 3.789 -0.140 RESID 39 (I): C 178.334 178.334 177.844 0.490 RESID 39 (I): CA 64.519 64.519 64.481 0.038 RESID 39 (I): CB 37.924 37.924 37.746 0.178 RESID 39 (I): H 7.757 7.757 7.735 0.022 RESID 40 (L): N 117.998 117.998 121.211 -3.213 RESID 40 (L): HA 3.983 3.983 4.081 -0.098 RESID 40 (L): C 178.009 178.009 179.062 -1.053 RESID 40 (L): CA 57.879 57.879 58.575 -0.696 RESID 40 (L): CB 41.708 41.708 41.299 0.409 RESID 40 (L): H 7.950 7.950 8.347 -0.397 RESID 41 (K): N 119.079 119.079 117.170 1.909 RESID 41 (K): HA 3.778 3.778 4.012 -0.234 RESID 41 (K): C 178.645 178.645 178.344 0.301 RESID 41 (K): CA 58.853 58.853 59.653 -0.800 RESID 41 (K): CB 31.973 31.973 32.120 -0.147 RESID 41 (K): H 8.506 8.506 7.733 0.773 RESID 42 (E): N 116.511 116.511 117.552 -1.041 RESID 42 (E): HA 3.902 3.902 4.201 -0.299 RESID 42 (E): C 178.350 178.350 178.566 -0.216 RESID 42 (E): CA 58.222 58.222 58.005 0.217 RESID 42 (E): CB 29.245 29.245 29.908 -0.663 RESID 42 (E): H 7.394 7.394 7.542 -0.148 RESID 43 (K): N 116.802 116.802 118.185 -1.383 RESID 43 (K): HA 3.920 3.920 3.957 -0.037 RESID 43 (K): C 175.427 175.427 176.858 -1.431 RESID 43 (K): CA 56.066 56.066 56.652 -0.586 RESID 43 (K): CB 32.406 32.406 32.908 -0.502 RESID 43 (K): H 7.825 7.825 8.161 -0.336 RESID 44 (F): N 117.654 117.654 116.497 1.157 RESID 44 (F): HA 4.814 4.814 5.002 -0.188 RESID 44 (F): C 173.725 173.725 173.952 -0.227 RESID 44 (F): CA 56.062 56.062 55.279 0.783 RESID 44 (F): CB 37.238 37.238 38.385 -1.147 RESID 44 (F): H 8.130 8.130 7.867 0.263 RESID 45 (P): HA 4.459 4.459 4.458 0.001 RESID 45 (P): C 178.342 178.342 177.328 1.014 RESID 45 (P): CA 64.184 64.184 64.175 0.009 RESID 45 (P): CB 31.655 31.655 31.862 -0.207 RESID 46 (R): N 116.625 116.625 116.926 -0.301 RESID 46 (R): HA 4.288 4.288 4.486 -0.198 RESID 46 (R): C 176.710 176.710 176.271 0.439 RESID 46 (R): CA 54.969 54.969 54.637 0.332 RESID 46 (R): CB 29.210 29.210 29.535 -0.325 RESID 46 (R): H 8.710 8.710 8.542 0.168 RESID 47 (A): N 124.605 124.605 122.716 1.889 RESID 47 (A): HA 4.254 4.254 4.454 -0.200 RESID 47 (A): C 178.076 178.076 177.994 0.082 RESID 47 (A): CA 53.507 53.507 52.810 0.697 RESID 47 (A): CB 18.129 18.129 19.687 -1.558 RESID 47 (A): H 7.738 7.738 7.466 0.272 RESID 48 (T): N 114.737 114.737 113.544 1.193 RESID 48 (T): HA 4.146 4.146 4.380 -0.234 RESID 48 (T): C 175.612 175.612 174.381 1.231 RESID 48 (T): CA 62.417 62.417 61.850 0.567 RESID 48 (T): CB 68.210 68.210 70.862 -2.652 RESID 48 (T): H 8.515 8.515 8.855 -0.340 RESID 49 (A): N 122.515 122.515 124.088 -1.573 RESID 49 (A): HA 4.455 4.455 4.758 -0.303 RESID 49 (A): C 175.168 175.168 174.791 0.377 RESID 49 (A): CA 52.868 52.868 51.356 1.512 RESID 49 (A): CB 21.159 21.159 21.667 -0.508 RESID 49 (A): H 7.431 7.431 7.651 -0.220 RESID 50 (I): N 121.551 121.551 116.658 4.893 RESID 50 (I): HA 4.532 4.532 5.343 -0.811 RESID 50 (I): C 174.140 174.140 174.327 -0.187 RESID 50 (I): CA 61.184 61.184 60.257 0.927 RESID 50 (I): CB 41.809 41.809 41.027 0.782 RESID 50 (I): H 8.130 8.130 8.378 -0.248 RESID 51 (K): N 129.068 129.068 124.539 4.529 RESID 51 (K): HA 4.545 4.545 4.724 -0.179 RESID 51 (K): C 173.919 173.919 173.538 0.381 RESID 51 (K): CA 55.426 55.426 54.953 0.473 RESID 51 (K): CB 35.349 35.349 35.582 -0.233 RESID 51 (K): H 9.165 9.165 8.949 0.216 RESID 52 (V): N 128.257 128.257 120.746 7.511 RESID 52 (V): HA 4.736 4.736 5.240 -0.504 RESID 52 (V): C 174.502 174.502 175.572 -1.070 RESID 52 (V): CA 60.864 60.864 60.175 0.689 RESID 52 (V): CB 33.819 33.819 35.302 -1.483 RESID 52 (V): H 8.504 8.504 8.472 0.032 RESID 53 (T): N 121.708 121.708 120.478 1.230 RESID 53 (T): HA 4.788 4.788 4.892 -0.104 RESID 53 (T): C 173.526 173.526 173.046 0.480 RESID 53 (T): CA 60.532 60.532 61.561 -1.029 RESID 53 (T): CB 71.567 71.567 71.213 0.354 RESID 53 (T): H 8.855 8.855 8.910 -0.055 RESID 54 (D): N 130.748 130.748 128.229 2.519 RESID 54 (D): HA 4.404 4.404 4.488 -0.084 RESID 54 (D): C 176.566 176.566 176.370 0.196 RESID 54 (D): CA 54.463 54.463 54.810 -0.347 RESID 54 (D): CB 39.418 39.418 41.198 -1.780 RESID 54 (D): H 11.385 11.385 8.796 2.589 RESID 55 (I): N 123.664 123.664 120.064 3.600 RESID 55 (I): HA 4.652 4.652 4.481 0.171 RESID 55 (I): C 175.057 175.057 175.160 -0.103 RESID 55 (I): CA 61.001 61.001 60.083 0.918 RESID 55 (I): CB 36.276 36.276 38.123 -1.847 RESID 55 (I): H 7.937 7.937 8.093 -0.156 RESID 56 (S): N 117.981 117.981 117.254 0.727 RESID 56 (S): HA 4.662 4.662 4.799 -0.137 RESID 56 (S): C 175.119 175.119 175.524 -0.405 RESID 56 (S): CA 56.523 56.523 56.463 0.060 RESID 56 (S): CB 64.537 64.537 63.337 1.200 RESID 56 (S): H 9.400 9.400 8.503 0.897 RESID 57 (G): N 111.641 111.641 112.031 -0.390 RESID 57 (G): C 175.080 175.080 175.175 -0.095 RESID 57 (G): CA 46.060 46.060 46.968 -0.908 RESID 57 (G): H 8.516 8.516 8.375 0.141 RESID 58 (G): N 106.115 106.115 105.656 0.459 RESID 58 (G): C 174.502 174.502 173.970 0.532 RESID 58 (G): CA 45.570 45.570 44.731 0.839 RESID 58 (G): H 7.661 7.661 8.294 -0.633 RESID 59 (C): N 114.761 114.761 118.380 -3.619 RESID 59 (C): HA 4.473 4.473 4.687 -0.214 RESID 59 (C): C 175.368 175.368 175.284 0.084 RESID 59 (C): CA 58.541 58.541 58.640 -0.099 RESID 59 (C): CB 27.770 27.770 29.756 -1.986 RESID 59 (C): H 7.020 7.020 7.705 -0.685 RESID 60 (G): N 113.138 113.138 110.488 2.650 RESID 60 (G): C 172.663 172.663 173.871 -1.208 RESID 60 (G): CA 45.436 45.436 45.755 -0.319 RESID 60 (G): H 9.370 9.370 8.206 1.164 RESID 61 (A): N 120.750 120.750 121.001 -0.251 RESID 61 (A): HA 4.216 4.216 4.363 -0.147 RESID 61 (A): C 177.156 177.156 177.106 0.050 RESID 61 (A): CA 52.548 52.548 52.872 -0.324 RESID 61 (A): CB 19.803 19.803 19.666 0.136 RESID 61 (A): H 7.730 7.730 8.246 -0.516 RESID 62 (M): N 114.614 114.614 117.253 -2.639 RESID 62 (M): HA 4.854 4.854 4.538 0.316 RESID 62 (M): C 173.703 173.703 174.056 -0.353 RESID 62 (M): CA 54.507 54.507 54.847 -0.340 RESID 62 (M): CB 36.533 36.533 34.671 1.862 RESID 62 (M): H 7.077 7.077 7.551 -0.474 RESID 63 (Y): N 118.752 118.752 120.508 -1.756 RESID 63 (Y): HA 5.265 5.265 5.285 -0.020 RESID 63 (Y): C 173.969 173.969 174.909 -0.940 RESID 63 (Y): CA 56.523 56.523 56.555 -0.032 RESID 63 (Y): CB 42.229 42.229 42.703 -0.474 RESID 63 (Y): H 7.568 7.568 8.058 -0.490 RESID 64 (E): N 122.144 122.144 122.161 -0.017 RESID 64 (E): HA 5.245 5.245 5.216 0.029 RESID 64 (E): C 175.035 175.035 175.757 -0.722 RESID 64 (E): CA 54.650 54.650 55.905 -1.255 RESID 64 (E): CB 32.466 32.466 31.906 0.560 RESID 64 (E): H 9.509 9.509 9.175 0.334 RESID 65 (I): N 128.373 128.373 126.049 2.324 RESID 65 (I): HA 4.607 4.607 4.868 -0.261 RESID 65 (I): C 173.304 173.304 174.299 -0.995 RESID 65 (I): CA 59.082 59.082 60.308 -1.226 RESID 65 (I): CB 40.172 40.172 41.635 -1.463 RESID 65 (I): H 9.125 9.125 9.155 -0.030 RESID 66 (K): N 126.873 126.873 127.370 -0.497 RESID 66 (K): HA 5.516 5.516 5.259 0.257 RESID 66 (K): C 175.346 175.346 175.297 0.049 RESID 66 (K): CA 54.330 54.330 55.473 -1.143 RESID 66 (K): CB 33.857 33.857 34.655 -0.798 RESID 66 (K): H 8.990 8.990 9.037 -0.047 RESID 67 (I): N 121.723 121.723 123.371 -1.648 RESID 67 (I): HA 4.904 4.904 5.202 -0.298 RESID 67 (I): C 172.593 172.593 174.579 -1.986 RESID 67 (I): CA 59.301 59.301 59.155 0.146 RESID 67 (I): CB 41.682 41.682 42.350 -0.668 RESID 67 (I): H 8.292 8.292 9.219 -0.927 RESID 68 (E): N 129.053 129.053 124.031 5.022 RESID 68 (E): HA 5.271 5.271 5.108 0.163 RESID 68 (E): C 175.745 175.745 174.409 1.336 RESID 68 (E): CA 53.325 53.325 55.999 -2.674 RESID 68 (E): CB 32.772 32.772 33.249 -0.478 RESID 68 (E): H 8.577 8.577 8.713 -0.136 RESID 69 (S): N 115.327 115.327 120.835 -5.508 RESID 69 (S): HA 4.672 4.672 4.879 -0.207 RESID 69 (S): C 175.271 175.271 174.125 1.146 RESID 69 (S): CA 57.391 57.391 56.685 0.706 RESID 69 (S): CB 62.943 62.943 65.184 -2.241 RESID 69 (S): H 8.743 8.743 9.431 -0.688 RESID 70 (E): N 129.533 129.533 127.059 2.474 RESID 70 (E): HA 4.055 4.055 4.090 -0.035 RESID 70 (E): C 177.987 177.987 177.833 0.154 RESID 70 (E): CA 58.657 58.657 59.513 -0.855 RESID 70 (E): CB 29.161 29.161 29.846 -0.685 RESID 70 (E): H 9.744 9.744 9.150 0.594 RESID 71 (E): N 119.504 119.504 118.129 1.375 RESID 71 (E): HA 3.932 3.932 4.160 -0.228 RESID 71 (E): C 176.098 176.098 178.114 -2.016 RESID 71 (E): CA 57.939 57.939 58.031 -0.092 RESID 71 (E): CB 28.561 28.561 29.046 -0.485 RESID 71 (E): H 8.999 8.999 7.563 1.436 RESID 72 (F): N 115.889 115.889 119.342 -3.453 RESID 72 (F): HA 4.529 4.529 4.709 -0.180 RESID 72 (F): C 175.140 175.140 176.400 -1.260 RESID 72 (F): CA 55.493 55.493 57.151 -1.658 RESID 72 (F): CB 37.633 37.633 38.781 -1.148 RESID 72 (F): H 6.983 6.983 7.830 -0.847 RESID 73 (K): N 120.336 120.336 120.330 0.006 RESID 73 (K): HA 3.900 3.900 4.222 -0.322 RESID 73 (K): C 176.137 176.137 177.928 -1.791 RESID 73 (K): CA 58.442 58.442 58.605 -0.163 RESID 73 (K): CB 32.609 32.609 31.910 0.699 RESID 73 (K): H 7.501 7.501 7.646 -0.145 RESID 74 (E): N 115.890 115.890 119.193 -3.303 RESID 74 (E): HA 3.904 3.904 4.357 -0.453 RESID 74 (E): C 175.048 175.048 175.317 -0.269 RESID 74 (E): CA 57.117 57.117 55.974 1.143 RESID 74 (E): CB 27.154 27.154 29.112 -1.958 RESID 74 (E): H 8.745 8.745 8.641 0.104 RESID 75 (K): N 117.415 117.415 119.740 -2.325 RESID 75 (K): HA 4.612 4.612 4.534 0.078 RESID 75 (K): C 176.881 176.881 176.087 0.794 RESID 75 (K): CA 53.781 53.781 54.477 -0.696 RESID 75 (K): CB 34.664 34.664 34.125 0.539 RESID 75 (K): H 7.440 7.440 7.291 0.149 RESID 76 (R): N 122.653 122.653 123.289 -0.636 RESID 76 (R): HA 4.347 4.347 4.254 0.093 RESID 76 (R): C 178.209 178.209 177.163 1.046 RESID 76 (R): CA 55.381 55.381 56.206 -0.825 RESID 76 (R): CB 30.540 30.540 30.643 -0.103 RESID 76 (R): H 8.792 8.792 8.624 0.168 RESID 77 (T): HA 3.819 3.819 3.736 0.083 RESID 77 (T): C 175.434 175.434 176.741 -1.307 RESID 77 (T): CA 67.427 67.427 66.776 0.651 RESID 77 (T): CB 67.981 67.981 68.355 -0.374 RESID 78 (V): N 116.135 116.135 121.251 -5.116 RESID 78 (V): HA 3.607 3.607 3.822 -0.215 RESID 78 (V): C 177.854 177.854 177.113 0.741 RESID 78 (V): CA 65.341 65.341 66.040 -0.699 RESID 78 (V): CB 30.773 30.773 31.548 -0.775 RESID 78 (V): H 8.291 8.291 8.190 0.101 RESID 79 (Q): N 119.013 119.013 117.159 1.854 RESID 79 (Q): HA 4.107 4.107 4.157 -0.050 RESID 79 (Q): C 178.535 178.535 178.497 0.038 RESID 79 (Q): CA 58.076 58.076 58.800 -0.724 RESID 79 (Q): CB 29.176 29.176 28.434 0.742 RESID 79 (Q): H 6.710 6.710 8.447 -1.737 RESID 80 (Q): N 119.825 119.825 119.477 0.348 RESID 80 (Q): HA 3.954 3.954 4.206 -0.252 RESID 80 (Q): C 177.940 177.940 178.316 -0.376 RESID 80 (Q): CA 58.465 58.465 58.737 -0.272 RESID 80 (Q): CB 26.975 26.975 28.599 -1.624 RESID 80 (Q): H 7.939 7.939 8.126 -0.187 RESID 81 (H): N 116.655 116.655 119.371 -2.716 RESID 81 (H): HA 3.951 3.951 4.058 -0.107 RESID 81 (H): C 177.811 177.811 177.750 0.061 RESID 81 (H): CA 58.762 58.762 58.571 0.192 RESID 81 (H): CB 30.169 30.169 29.915 0.254 RESID 81 (H): H 8.306 8.306 7.953 0.353 RESID 82 (Q): N 119.582 119.582 118.842 0.740 RESID 82 (Q): HA 4.091 4.091 4.050 0.041 RESID 82 (Q): C 178.018 178.018 178.241 -0.223 RESID 82 (Q): CA 58.932 58.932 58.782 0.150 RESID 82 (Q): CB 27.469 27.469 27.964 -0.495 RESID 82 (Q): H 7.934 7.934 8.528 -0.594 RESID 83 (M): N 117.992 117.992 116.638 1.354 RESID 83 (M): HA 4.064 4.064 4.323 -0.259 RESID 83 (M): C 179.230 179.230 178.876 0.354 RESID 83 (M): CA 59.465 59.465 59.147 0.318 RESID 83 (M): CB 34.026 34.026 32.700 1.326 RESID 83 (M): H 7.928 7.928 7.911 0.017 RESID 84 (V): N 120.650 120.650 118.928 1.722 RESID 84 (V): HA 3.580 3.580 4.094 -0.514 RESID 84 (V): C 176.333 176.333 177.753 -1.420 RESID 84 (V): CA 66.895 66.895 65.585 1.310 RESID 84 (V): CB 31.189 31.189 30.921 0.268 RESID 84 (V): H 7.444 7.444 7.897 -0.453 RESID 85 (N): N 117.636 117.636 118.593 -0.957 RESID 85 (N): HA 4.060 4.060 4.486 -0.426 RESID 85 (N): C 178.004 178.004 177.366 0.638 RESID 85 (N): CA 56.797 56.797 56.562 0.235 RESID 85 (N): CB 38.563 38.563 38.947 -0.384 RESID 85 (N): H 8.354 8.354 7.904 0.451 RESID 86 (Q): N 116.916 116.916 118.586 -1.670 RESID 86 (Q): HA 3.842 3.842 4.120 -0.278 RESID 86 (Q): C 178.163 178.163 177.812 0.351 RESID 86 (Q): CA 58.442 58.442 57.667 0.775 RESID 86 (Q): CB 27.820 27.820 28.192 -0.372 RESID 86 (Q): H 8.524 8.524 8.235 0.289 RESID 87 (A): N 120.266 120.266 121.423 -1.157 RESID 87 (A): HA 3.984 3.984 4.157 -0.173 RESID 87 (A): C 178.159 178.159 178.478 -0.319 RESID 87 (A): CA 54.238 54.238 54.811 -0.573 RESID 87 (A): CB 18.578 18.578 19.058 -0.480 RESID 87 (A): H 7.484 7.484 7.719 -0.235 RESID 88 (L): N 113.307 113.307 112.374 0.933 RESID 88 (L): HA 4.354 4.354 4.752 -0.398 RESID 88 (L): C 177.310 177.310 177.561 -0.251 RESID 88 (L): CA 54.113 54.113 54.027 0.086 RESID 88 (L): CB 42.346 42.346 41.484 0.862 RESID 88 (L): H 7.196 7.196 7.509 -0.313 RESID 89 (K): N 120.127 120.127 122.720 -2.593 RESID 89 (K): HA 3.966 3.966 4.108 -0.142 RESID 89 (K): C 177.161 177.161 177.113 0.048 RESID 89 (K): CA 59.402 59.402 59.735 -0.333 RESID 89 (K): CB 32.105 32.105 32.134 -0.029 RESID 89 (K): H 7.338 7.338 7.604 -0.266 RESID 90 (E): N 115.917 115.917 115.654 0.263 RESID 90 (E): HA 4.092 4.092 4.257 -0.165 RESID 90 (E): C 176.879 176.879 177.514 -0.635 RESID 90 (E): CA 57.387 57.387 57.383 0.004 RESID 90 (E): CB 28.809 28.809 29.750 -0.941 RESID 90 (E): H 8.240 8.240 8.438 -0.198 RESID 91 (E): N 118.001 118.001 118.797 -0.796 RESID 91 (E): HA 4.203 4.203 4.373 -0.170 RESID 91 (E): C 176.544 176.544 176.730 -0.186 RESID 91 (E): CA 56.723 56.723 57.670 -0.947 RESID 91 (E): CB 30.720 30.720 31.510 -0.790 RESID 91 (E): H 7.640 7.640 7.631 0.009 RESID 92 (I): N 118.184 118.184 119.449 -1.265 RESID 92 (I): HA 4.092 4.092 4.339 -0.247 RESID 92 (I): C 175.564 175.564 175.029 0.535 RESID 92 (I): CA 59.988 59.988 60.754 -0.766 RESID 92 (I): CB 37.540 37.540 39.962 -2.422 RESID 92 (I): H 7.903 7.903 8.361 -0.458 RESID 93 (K): N 122.921 122.921 124.809 -1.888 RESID 93 (K): HA 4.089 4.089 4.264 -0.175 RESID 93 (K): C 177.055 177.055 176.564 0.491 RESID 93 (K): CA 57.726 57.726 57.151 0.575 RESID 93 (K): CB 32.115 32.115 32.599 -0.484 RESID 93 (K): H 8.047 8.047 8.485 -0.438 RESID 94 (E): N 117.376 117.376 120.641 -3.265 RESID 94 (E): HA 4.295 4.295 4.209 0.086 RESID 94 (E): C 175.931 175.931 175.853 0.078 RESID 94 (E): CA 55.335 55.335 55.903 -0.568 RESID 94 (E): CB 29.133 29.133 26.838 2.295 RESID 94 (E): H 7.884 7.884 8.341 -0.457 RESID 95 (M): N 120.642 120.642 118.046 2.596 RESID 95 (M): HA 4.275 4.275 4.192 0.083 RESID 95 (M): C 176.100 176.100 176.398 -0.298 RESID 95 (M): CA 56.024 56.024 56.206 -0.183 RESID 95 (M): CB 32.118 32.118 31.815 0.303 RESID 95 (M): H 8.080 8.080 7.742 0.338 RESID 96 (H): N 119.198 119.198 113.549 5.649 RESID 96 (H): HA 4.641 4.641 4.426 0.215 RESID 96 (H): C 175.568 175.568 175.632 -0.064 RESID 96 (H): CA 56.415 56.415 56.847 -0.432 RESID 96 (H): CB 30.204 30.204 29.723 0.481 RESID 96 (H): H 8.441 8.441 7.910 0.531 RESID 97 (G): N 107.376 107.376 107.936 -0.560 RESID 97 (G): C 171.839 171.839 173.896 -2.057 RESID 97 (G): CA 45.353 45.353 44.816 0.537 RESID 97 (G): H 7.835 7.835 8.078 -0.243 RESID 98 (L): N 117.924 117.924 121.889 -3.965 RESID 98 (L): HA 5.040 5.040 4.814 0.226 RESID 98 (L): C 176.180 176.180 176.424 -0.244 RESID 98 (L): CA 53.515 53.515 55.510 -1.994 RESID 98 (L): CB 44.480 44.480 42.901 1.579 RESID 98 (L): H 7.678 7.678 7.161 0.517 RESID 99 (R): N 125.090 125.090 125.147 -0.057 RESID 99 (R): HA 4.374 4.374 4.525 -0.151 RESID 99 (R): C 173.637 173.637 174.249 -0.612 RESID 99 (R): CA 54.832 54.832 54.826 0.006 RESID 99 (R): CB 31.324 31.324 31.620 -0.296 RESID 99 (R): H 8.672 8.672 9.191 -0.519 RESID 100 (I): N 125.119 125.119 124.763 0.356 RESID 100 (I): HA 4.205 4.205 5.284 -1.079 RESID 100 (I): C 173.489 173.489 175.374 -1.885 RESID 100 (I): CA 60.909 60.909 59.557 1.352 RESID 100 (I): CB 39.953 39.953 40.242 -0.289 RESID 100 (I): H 8.063 8.063 8.199 -0.136 RESID 101 (F): N 125.171 125.171 123.673 1.498 RESID 101 (F): HA 4.717 4.717 4.963 -0.246 RESID 101 (F): C 174.791 174.791 174.191 0.600 RESID 101 (F): CA 56.432 56.432 57.376 -0.944 RESID 101 (F): CB 40.118 40.118 42.631 -2.513 RESID 101 (F): H 8.984 8.984 9.172 -0.188 RESID 102 (T): N 115.901 115.901 113.647 2.254 RESID 102 (T): HA 5.122 5.122 5.382 -0.260 RESID 102 (T): C 174.236 174.236 173.829 0.407 RESID 102 (T): CA 58.625 58.625 59.818 -1.193 RESID 102 (T): CB 69.201 69.201 71.591 -2.390 RESID 102 (T): H 8.503 8.503 8.205 0.298 RESID 103 (S): N 112.894 112.894 117.090 -4.196 RESID 103 (S): HA 4.650 4.650 4.824 -0.174 RESID 103 (S): C 172.161 172.161 172.299 -0.138 RESID 103 (S): CA 56.980 56.980 57.117 -0.137 RESID 103 (S): CB 65.058 65.058 66.292 -1.234 RESID 103 (S): H 8.271 8.271 8.066 0.205 RESID 104 (V): N 117.941 117.941 119.554 -1.613 RESID 104 (V): HA 4.655 4.655 4.598 0.057 RESID 104 (V): C 174.270 174.270 173.777 0.493 RESID 104 (V): CA 58.442 58.442 58.562 -0.119 RESID 104 (V): CB 32.695 32.695 36.012 -3.317 RESID 104 (V): H 8.219 8.219 8.389 -0.170 RESID 105 (P): HA 4.251 4.251 4.681 -0.430 RESID 105 (P): C 176.123 176.123 175.900 0.223 RESID 105 (P): CA 62.783 62.783 62.991 -0.208 RESID 105 (P): CB 31.632 31.632 31.532 0.100 RESID 106 (K): N 123.090 123.090 122.703 0.387 RESID 106 (K): HA 4.135 4.135 4.567 -0.432 RESID 106 (K): C 175.457 175.457 176.333 -0.876 RESID 106 (K): CA 56.133 56.133 55.058 1.075 RESID 106 (K): CB 32.573 32.573 33.273 -0.700 RESID 106 (K): H 8.446 8.446 8.345 0.101 N HA C CA CB H RESID 29 (Q): 2.249 0.224 1.176 -1.016 1.794 0.073 RESID 30 (T): 0.855 -0.247 -0.379 0.209 -0.875 1.353 RESID 31 (E): -0.323 -0.160 0.875 0.013 -0.555 -0.021 RESID 32 (G): -0.412 ----- -0.403 0.573 ----- -0.185 RESID 33 (E): -1.264 -0.298 2.156 -0.706 0.255 0.157 RESID 34 (L): 2.741 -0.363 -0.644 0.403 -0.077 0.440 RESID 35 (R): 1.486 -0.036 -0.195 -0.171 -0.088 0.663 RESID 36 (V): -0.909 -0.349 -0.682 0.054 -0.369 -0.414 RESID 37 (T): -0.767 0.347 -2.456 1.448 -0.290 -0.184 RESID 38 (Q): -0.365 -0.369 -0.283 0.714 -0.536 -0.094 RESID 39 (I): -0.485 -0.140 0.490 0.038 0.178 0.022 RESID 40 (L): -3.213 -0.098 -1.053 -0.696 0.409 -0.397 RESID 41 (K): 1.909 -0.234 0.301 -0.800 -0.147 0.773 RESID 42 (E): -1.041 -0.299 -0.216 0.217 -0.663 -0.148 RESID 43 (K): -1.383 -0.037 -1.431 -0.586 -0.502 -0.336 RESID 44 (F): 1.157 -0.188 -0.227 0.783 -1.147 0.263 RESID 45 (P): ----- 0.001 1.014 0.009 -0.207 ----- RESID 46 (R): -0.301 -0.198 0.439 0.332 -0.325 0.168 RESID 47 (A): 1.889 -0.200 0.082 0.697 -1.558 0.272 RESID 48 (T): 1.193 -0.234 1.231 0.567 -2.652 -0.340 RESID 49 (A): -1.573 -0.303 0.377 1.512 -0.508 -0.220 RESID 50 (I): 4.893 -0.811 -0.187 0.927 0.782 -0.248 RESID 51 (K): 4.529 -0.179 0.381 0.473 -0.233 0.216 RESID 52 (V): 7.511 -0.504 -1.070 0.689 -1.483 0.032 RESID 53 (T): 1.230 -0.104 0.480 -1.029 0.354 -0.055 RESID 54 (D): 2.519 -0.084 0.196 -0.347 -1.780 2.589 RESID 55 (I): 3.600 0.171 -0.103 0.918 -1.847 -0.156 RESID 56 (S): 0.727 -0.137 -0.405 0.060 1.200 0.897 RESID 57 (G): -0.390 ----- -0.095 -0.908 ----- 0.141 RESID 58 (G): 0.459 ----- 0.532 0.839 ----- -0.633 RESID 59 (C): -3.619 -0.214 0.084 -0.099 -1.986 -0.685 RESID 60 (G): 2.650 ----- -1.208 -0.319 ----- 1.164 RESID 61 (A): -0.251 -0.147 0.050 -0.324 0.136 -0.516 RESID 62 (M): -2.639 0.316 -0.353 -0.340 1.862 -0.474 RESID 63 (Y): -1.756 -0.020 -0.940 -0.032 -0.474 -0.490 RESID 64 (E): -0.017 0.029 -0.722 -1.255 0.560 0.334 RESID 65 (I): 2.324 -0.261 -0.995 -1.226 -1.463 -0.030 RESID 66 (K): -0.497 0.257 0.049 -1.143 -0.798 -0.047 RESID 67 (I): -1.648 -0.298 -1.986 0.146 -0.668 -0.927 RESID 68 (E): 5.022 0.163 1.336 -2.674 -0.478 -0.136 RESID 69 (S): -5.508 -0.207 1.146 0.706 -2.241 -0.688 RESID 70 (E): 2.474 -0.035 0.154 -0.855 -0.685 0.594 RESID 71 (E): 1.375 -0.228 -2.016 -0.092 -0.485 1.436 RESID 72 (F): -3.453 -0.180 -1.260 -1.658 -1.148 -0.847 RESID 73 (K): 0.006 -0.322 -1.791 -0.163 0.699 -0.145 RESID 74 (E): -3.303 -0.453 -0.269 1.143 -1.958 0.104 RESID 75 (K): -2.325 0.078 0.794 -0.696 0.539 0.149 RESID 76 (R): -0.636 0.093 1.046 -0.825 -0.103 0.168 RESID 77 (T): ----- 0.083 -1.307 0.651 -0.374 ----- RESID 78 (V): -5.116 -0.215 0.741 -0.699 -0.775 0.101 RESID 79 (Q): 1.854 -0.050 0.038 -0.724 0.742 -1.737 RESID 80 (Q): 0.348 -0.252 -0.376 -0.272 -1.624 -0.187 RESID 81 (H): -2.716 -0.107 0.061 0.192 0.254 0.353 RESID 82 (Q): 0.740 0.041 -0.223 0.150 -0.495 -0.594 RESID 83 (M): 1.354 -0.259 0.354 0.318 1.326 0.017 RESID 84 (V): 1.722 -0.514 -1.420 1.310 0.268 -0.453 RESID 85 (N): -0.957 -0.426 0.638 0.235 -0.384 0.451 RESID 86 (Q): -1.670 -0.278 0.351 0.775 -0.372 0.289 RESID 87 (A): -1.157 -0.173 -0.319 -0.573 -0.480 -0.235 RESID 88 (L): 0.933 -0.398 -0.251 0.086 0.862 -0.313 RESID 89 (K): -2.593 -0.142 0.048 -0.333 -0.029 -0.266 RESID 90 (E): 0.263 -0.165 -0.635 0.004 -0.941 -0.198 RESID 91 (E): -0.796 -0.170 -0.186 -0.947 -0.790 0.009 RESID 92 (I): -1.265 -0.247 0.535 -0.766 -2.422 -0.458 RESID 93 (K): -1.888 -0.175 0.491 0.575 -0.484 -0.438 RESID 94 (E): -3.265 0.086 0.078 -0.568 2.295 -0.457 RESID 95 (M): 2.596 0.083 -0.298 -0.183 0.303 0.338 RESID 96 (H): 5.649 0.215 -0.064 -0.432 0.481 0.531 RESID 97 (G): -0.560 ----- -2.057 0.537 ----- -0.243 RESID 98 (L): -3.965 0.226 -0.244 -1.994 1.579 0.517 RESID 99 (R): -0.057 -0.151 -0.612 0.006 -0.296 -0.519 RESID 100 (I): 0.356 -1.079 -1.885 1.352 -0.289 -0.136 RESID 101 (F): 1.498 -0.246 0.600 -0.944 -2.513 -0.188 RESID 102 (T): 2.254 -0.260 0.407 -1.193 -2.390 0.298 RESID 103 (S): -4.196 -0.174 -0.138 -0.137 -1.234 0.205 RESID 104 (V): -1.613 0.057 0.493 -0.119 -3.317 -0.170 RESID 105 (P): ----- -0.430 0.223 -0.208 0.100 ----- RESID 106 (K): 0.387 -0.432 -0.876 1.075 -0.700 0.101 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 75 Average Difference: -0.038 +/- 2.473 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 84 Average Difference: 0.148 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.880 ppm Count: 79 Average Difference: 0.152 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 79 Average Difference: 0.094 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 74 Average Difference: 0.434 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 75 Average Difference: -0.003 +/- 0.586 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.715 -0.441 RESID 28 (T): C 174.236 174.236 172.761 1.475 RESID 28 (T): CA 61.643 61.643 60.708 0.935 RESID 28 (T): CB 69.482 69.482 71.349 -1.867 RESID 29 (Q): N 123.443 123.443 120.168 3.275 RESID 29 (Q): HA 4.673 4.673 4.698 -0.025 RESID 29 (Q): C 176.344 176.344 174.537 1.807 RESID 29 (Q): CA 55.783 55.783 54.470 1.313 RESID 29 (Q): CB 31.427 31.427 32.433 -1.006 RESID 29 (Q): H 8.394 8.394 8.540 -0.146 RESID 30 (T): N 114.633 114.633 115.026 -0.393 RESID 30 (T): HA 4.389 4.389 4.548 -0.159 RESID 30 (T): C 174.880 174.880 175.314 -0.434 RESID 30 (T): CA 60.544 60.544 60.559 -0.015 RESID 30 (T): CB 70.437 70.437 71.522 -1.085 RESID 30 (T): H 9.253 9.253 8.407 0.846 RESID 31 (E): N 120.392 120.392 121.742 -1.350 RESID 31 (E): HA 3.919 3.919 4.246 -0.327 RESID 31 (E): C 179.428 179.428 178.485 0.943 RESID 31 (E): CA 59.539 59.539 59.087 0.452 RESID 31 (E): CB 28.871 28.871 29.294 -0.423 RESID 31 (E): H 8.901 8.901 8.900 0.001 RESID 32 (G): N 107.333 107.333 109.010 -1.677 RESID 32 (G): C 175.276 175.276 175.790 -0.514 RESID 32 (G): CA 46.973 46.973 46.737 0.236 RESID 32 (G): H 8.551 8.551 8.657 -0.106 RESID 33 (E): N 120.504 120.504 122.313 -1.809 RESID 33 (E): HA 3.578 3.578 3.964 -0.386 RESID 33 (E): C 180.760 180.760 178.822 1.938 RESID 33 (E): CA 59.356 59.356 60.082 -0.726 RESID 33 (E): CB 29.835 29.835 29.868 -0.033 RESID 33 (E): H 8.094 8.094 8.498 -0.404 RESID 34 (L): N 121.855 121.855 118.507 3.348 RESID 34 (L): HA 3.812 3.812 4.135 -0.323 RESID 34 (L): C 178.510 178.510 179.044 -0.534 RESID 34 (L): CA 58.122 58.122 57.492 0.630 RESID 34 (L): CB 41.337 41.337 41.498 -0.161 RESID 34 (L): H 8.281 8.281 7.381 0.900 RESID 35 (R): N 121.316 121.316 120.015 1.301 RESID 35 (R): HA 3.934 3.934 3.935 -0.001 RESID 35 (R): C 178.409 178.409 178.720 -0.311 RESID 35 (R): CA 59.175 59.175 59.374 -0.199 RESID 35 (R): CB 29.798 29.798 29.815 -0.017 RESID 35 (R): H 8.203 8.203 7.691 0.512 RESID 36 (V): N 118.084 118.084 118.553 -0.469 RESID 36 (V): HA 3.182 3.182 3.672 -0.490 RESID 36 (V): C 177.214 177.214 177.691 -0.477 RESID 36 (V): CA 66.712 66.712 66.596 0.116 RESID 36 (V): CB 31.040 31.040 30.921 0.119 RESID 36 (V): H 8.127 8.127 8.503 -0.376 RESID 37 (T): N 115.067 115.067 116.668 -1.601 RESID 37 (T): HA 4.281 4.281 3.873 0.408 RESID 37 (T): C 174.631 174.631 177.103 -2.472 RESID 37 (T): CA 68.220 68.220 67.249 0.971 RESID 37 (T): CB 68.024 68.024 68.415 -0.391 RESID 37 (T): H 7.766 7.766 7.981 -0.215 RESID 38 (Q): N 119.900 119.900 120.393 -0.493 RESID 38 (Q): HA 3.780 3.780 4.127 -0.347 RESID 38 (Q): C 178.410 178.410 178.680 -0.270 RESID 38 (Q): CA 58.951 58.951 59.144 -0.193 RESID 38 (Q): CB 27.478 27.478 28.450 -0.972 RESID 38 (Q): H 7.975 7.975 8.313 -0.338 RESID 39 (I): N 119.603 119.603 120.479 -0.876 RESID 39 (I): HA 3.649 3.649 3.726 -0.077 RESID 39 (I): C 178.334 178.334 177.705 0.629 RESID 39 (I): CA 64.519 64.519 64.713 -0.194 RESID 39 (I): CB 37.924 37.924 37.755 0.169 RESID 39 (I): H 7.757 7.757 7.659 0.098 RESID 40 (L): N 117.998 117.998 121.632 -3.634 RESID 40 (L): HA 3.983 3.983 4.017 -0.034 RESID 40 (L): C 178.009 178.009 179.150 -1.141 RESID 40 (L): CA 57.879 57.879 58.581 -0.702 RESID 40 (L): CB 41.708 41.708 41.369 0.339 RESID 40 (L): H 7.950 7.950 8.543 -0.593 RESID 41 (K): N 119.079 119.079 116.171 2.908 RESID 41 (K): HA 3.778 3.778 4.095 -0.317 RESID 41 (K): C 178.645 178.645 178.001 0.644 RESID 41 (K): CA 58.853 58.853 59.178 -0.325 RESID 41 (K): CB 31.973 31.973 32.144 -0.171 RESID 41 (K): H 8.506 8.506 7.765 0.741 RESID 42 (E): N 116.511 116.511 117.750 -1.239 RESID 42 (E): HA 3.902 3.902 4.200 -0.298 RESID 42 (E): C 178.350 178.350 178.511 -0.161 RESID 42 (E): CA 58.222 58.222 57.930 0.292 RESID 42 (E): CB 29.245 29.245 29.946 -0.701 RESID 42 (E): H 7.394 7.394 7.528 -0.134 RESID 43 (K): N 116.802 116.802 117.748 -0.946 RESID 43 (K): HA 3.920 3.920 3.957 -0.037 RESID 43 (K): C 175.427 175.427 176.283 -0.856 RESID 43 (K): CA 56.066 56.066 57.070 -1.004 RESID 43 (K): CB 32.406 32.406 32.830 -0.424 RESID 43 (K): H 7.825 7.825 8.035 -0.210 RESID 44 (F): N 117.654 117.654 115.314 2.340 RESID 44 (F): HA 4.814 4.814 5.045 -0.231 RESID 44 (F): C 173.725 173.725 174.105 -0.380 RESID 44 (F): CA 56.062 56.062 54.919 1.143 RESID 44 (F): CB 37.238 37.238 38.852 -1.614 RESID 44 (F): H 8.130 8.130 7.850 0.280 RESID 45 (P): HA 4.459 4.459 4.488 -0.029 RESID 45 (P): C 178.342 178.342 177.958 0.384 RESID 45 (P): CA 64.184 64.184 64.412 -0.228 RESID 45 (P): CB 31.655 31.655 31.910 -0.255 RESID 46 (R): N 116.625 116.625 118.443 -1.818 RESID 46 (R): HA 4.288 4.288 4.323 -0.035 RESID 46 (R): C 176.710 176.710 176.336 0.374 RESID 46 (R): CA 54.969 54.969 55.944 -0.975 RESID 46 (R): CB 29.210 29.210 29.739 -0.529 RESID 46 (R): H 8.710 8.710 8.533 0.177 RESID 47 (A): N 124.605 124.605 120.834 3.771 RESID 47 (A): HA 4.254 4.254 4.529 -0.275 RESID 47 (A): C 178.076 178.076 177.953 0.123 RESID 47 (A): CA 53.507 53.507 52.515 0.992 RESID 47 (A): CB 18.129 18.129 19.633 -1.504 RESID 47 (A): H 7.738 7.738 7.377 0.361 RESID 48 (T): N 114.737 114.737 111.743 2.994 RESID 48 (T): HA 4.146 4.146 4.429 -0.283 RESID 48 (T): C 175.612 175.612 174.658 0.954 RESID 48 (T): CA 62.417 62.417 61.911 0.506 RESID 48 (T): CB 68.210 68.210 70.538 -2.328 RESID 48 (T): H 8.515 8.515 8.573 -0.058 RESID 49 (A): N 122.515 122.515 124.865 -2.350 RESID 49 (A): HA 4.455 4.455 4.785 -0.330 RESID 49 (A): C 175.168 175.168 175.016 0.152 RESID 49 (A): CA 52.868 52.868 51.097 1.771 RESID 49 (A): CB 21.159 21.159 21.529 -0.370 RESID 49 (A): H 7.431 7.431 7.679 -0.248 RESID 50 (I): N 121.551 121.551 117.338 4.213 RESID 50 (I): HA 4.532 4.532 4.967 -0.435 RESID 50 (I): C 174.140 174.140 174.290 -0.150 RESID 50 (I): CA 61.184 61.184 60.571 0.613 RESID 50 (I): CB 41.809 41.809 40.311 1.498 RESID 50 (I): H 8.130 8.130 8.362 -0.232 RESID 51 (K): N 129.068 129.068 125.307 3.761 RESID 51 (K): HA 4.545 4.545 4.801 -0.256 RESID 51 (K): C 173.919 173.919 173.910 0.009 RESID 51 (K): CA 55.426 55.426 55.297 0.129 RESID 51 (K): CB 35.349 35.349 35.902 -0.553 RESID 51 (K): H 9.165 9.165 8.835 0.330 RESID 52 (V): N 128.257 128.257 122.260 5.997 RESID 52 (V): HA 4.736 4.736 5.196 -0.460 RESID 52 (V): C 174.502 174.502 175.832 -1.330 RESID 52 (V): CA 60.864 60.864 60.718 0.146 RESID 52 (V): CB 33.819 33.819 35.683 -1.864 RESID 52 (V): H 8.504 8.504 8.450 0.054 RESID 53 (T): N 121.708 121.708 121.093 0.615 RESID 53 (T): HA 4.788 4.788 4.924 -0.136 RESID 53 (T): C 173.526 173.526 172.822 0.704 RESID 53 (T): CA 60.532 60.532 61.381 -0.849 RESID 53 (T): CB 71.567 71.567 71.040 0.528 RESID 53 (T): H 8.855 8.855 9.159 -0.304 RESID 54 (D): N 130.748 130.748 127.204 3.544 RESID 54 (D): HA 4.404 4.404 4.410 -0.006 RESID 54 (D): C 176.566 176.566 176.262 0.304 RESID 54 (D): CA 54.463 54.463 54.042 0.421 RESID 54 (D): CB 39.418 39.418 41.409 -1.991 RESID 54 (D): H 11.385 11.385 8.710 2.675 RESID 55 (I): N 123.664 123.664 119.305 4.359 RESID 55 (I): HA 4.652 4.652 4.611 0.041 RESID 55 (I): C 175.057 175.057 175.252 -0.195 RESID 55 (I): CA 61.001 61.001 59.585 1.416 RESID 55 (I): CB 36.276 36.276 38.064 -1.788 RESID 55 (I): H 7.937 7.937 7.895 0.042 RESID 56 (S): N 117.981 117.981 117.658 0.323 RESID 56 (S): HA 4.662 4.662 4.650 0.012 RESID 56 (S): C 175.119 175.119 175.089 0.030 RESID 56 (S): CA 56.523 56.523 56.934 -0.411 RESID 56 (S): CB 64.537 64.537 63.165 1.372 RESID 56 (S): H 9.400 9.400 8.507 0.893 RESID 57 (G): N 111.641 111.641 110.004 1.637 RESID 57 (G): C 175.080 175.080 174.816 0.264 RESID 57 (G): CA 46.060 46.060 45.632 0.428 RESID 57 (G): H 8.516 8.516 8.536 -0.020 RESID 58 (G): N 106.115 106.115 106.908 -0.793 RESID 58 (G): C 174.502 174.502 173.856 0.646 RESID 58 (G): CA 45.570 45.570 45.516 0.054 RESID 58 (G): H 7.661 7.661 7.520 0.141 RESID 59 (C): N 114.761 114.761 119.558 -4.797 RESID 59 (C): HA 4.473 4.473 4.607 -0.134 RESID 59 (C): C 175.368 175.368 175.787 -0.419 RESID 59 (C): CA 58.541 58.541 59.488 -0.947 RESID 59 (C): CB 27.770 27.770 29.720 -1.950 RESID 59 (C): H 7.020 7.020 7.832 -0.812 RESID 60 (G): N 113.138 113.138 110.432 2.706 RESID 60 (G): C 172.663 172.663 174.022 -1.359 RESID 60 (G): CA 45.436 45.436 46.204 -0.768 RESID 60 (G): H 9.370 9.370 8.482 0.888 RESID 61 (A): N 120.750 120.750 122.695 -1.945 RESID 61 (A): HA 4.216 4.216 4.715 -0.499 RESID 61 (A): C 177.156 177.156 177.110 0.046 RESID 61 (A): CA 52.548 52.548 52.061 0.487 RESID 61 (A): CB 19.803 19.803 20.120 -0.318 RESID 61 (A): H 7.730 7.730 8.133 -0.403 RESID 62 (M): N 114.614 114.614 120.073 -5.459 RESID 62 (M): HA 4.854 4.854 4.542 0.312 RESID 62 (M): C 173.703 173.703 174.341 -0.638 RESID 62 (M): CA 54.507 54.507 55.801 -1.294 RESID 62 (M): CB 36.533 36.533 33.753 2.780 RESID 62 (M): H 7.077 7.077 7.388 -0.311 RESID 63 (Y): N 118.752 118.752 121.212 -2.460 RESID 63 (Y): HA 5.265 5.265 5.226 0.039 RESID 63 (Y): C 173.969 173.969 174.785 -0.816 RESID 63 (Y): CA 56.523 56.523 56.386 0.137 RESID 63 (Y): CB 42.229 42.229 42.410 -0.181 RESID 63 (Y): H 7.568 7.568 8.682 -1.114 RESID 64 (E): N 122.144 122.144 122.272 -0.128 RESID 64 (E): HA 5.245 5.245 5.170 0.075 RESID 64 (E): C 175.035 175.035 175.731 -0.696 RESID 64 (E): CA 54.650 54.650 56.050 -1.400 RESID 64 (E): CB 32.466 32.466 31.871 0.595 RESID 64 (E): H 9.509 9.509 9.154 0.355 RESID 65 (I): N 128.373 128.373 125.807 2.566 RESID 65 (I): HA 4.607 4.607 4.965 -0.358 RESID 65 (I): C 173.304 173.304 173.964 -0.660 RESID 65 (I): CA 59.082 59.082 60.193 -1.111 RESID 65 (I): CB 40.172 40.172 42.150 -1.978 RESID 65 (I): H 9.125 9.125 9.169 -0.044 RESID 66 (K): N 126.873 126.873 127.764 -0.891 RESID 66 (K): HA 5.516 5.516 5.345 0.171 RESID 66 (K): C 175.346 175.346 174.460 0.886 RESID 66 (K): CA 54.330 54.330 54.260 0.070 RESID 66 (K): CB 33.857 33.857 35.941 -2.084 RESID 66 (K): H 8.990 8.990 8.966 0.024 RESID 67 (I): N 121.723 121.723 123.624 -1.901 RESID 67 (I): HA 4.904 4.904 5.140 -0.236 RESID 67 (I): C 172.593 172.593 174.633 -2.040 RESID 67 (I): CA 59.301 59.301 59.252 0.049 RESID 67 (I): CB 41.682 41.682 42.133 -0.451 RESID 67 (I): H 8.292 8.292 9.037 -0.745 RESID 68 (E): N 129.053 129.053 122.710 6.343 RESID 68 (E): HA 5.271 5.271 5.058 0.213 RESID 68 (E): C 175.745 175.745 174.478 1.267 RESID 68 (E): CA 53.325 53.325 55.929 -2.604 RESID 68 (E): CB 32.772 32.772 33.406 -0.634 RESID 68 (E): H 8.577 8.577 8.676 -0.099 RESID 69 (S): N 115.327 115.327 121.122 -5.795 RESID 69 (S): HA 4.672 4.672 4.940 -0.268 RESID 69 (S): C 175.271 175.271 174.660 0.611 RESID 69 (S): CA 57.391 57.391 56.790 0.601 RESID 69 (S): CB 62.943 62.943 64.960 -2.017 RESID 69 (S): H 8.743 8.743 9.286 -0.543 RESID 70 (E): N 129.533 129.533 126.697 2.836 RESID 70 (E): HA 4.055 4.055 4.045 0.010 RESID 70 (E): C 177.987 177.987 177.928 0.059 RESID 70 (E): CA 58.657 58.657 59.660 -1.004 RESID 70 (E): CB 29.161 29.161 29.780 -0.619 RESID 70 (E): H 9.744 9.744 9.150 0.594 RESID 71 (E): N 119.504 119.504 118.405 1.099 RESID 71 (E): HA 3.932 3.932 4.128 -0.196 RESID 71 (E): C 176.098 176.098 178.045 -1.947 RESID 71 (E): CA 57.939 57.939 58.162 -0.223 RESID 71 (E): CB 28.561 28.561 29.122 -0.560 RESID 71 (E): H 8.999 8.999 7.541 1.458 RESID 72 (F): N 115.889 115.889 119.452 -3.563 RESID 72 (F): HA 4.529 4.529 4.606 -0.077 RESID 72 (F): C 175.140 175.140 176.840 -1.700 RESID 72 (F): CA 55.493 55.493 58.050 -2.557 RESID 72 (F): CB 37.633 37.633 38.879 -1.246 RESID 72 (F): H 6.983 6.983 7.978 -0.995 RESID 73 (K): N 120.336 120.336 119.527 0.809 RESID 73 (K): HA 3.900 3.900 4.156 -0.256 RESID 73 (K): C 176.137 176.137 177.342 -1.205 RESID 73 (K): CA 58.442 58.442 58.694 -0.252 RESID 73 (K): CB 32.609 32.609 32.016 0.593 RESID 73 (K): H 7.501 7.501 7.566 -0.065 RESID 74 (E): N 115.890 115.890 118.463 -2.573 RESID 74 (E): HA 3.904 3.904 4.357 -0.453 RESID 74 (E): C 175.048 175.048 176.358 -1.310 RESID 74 (E): CA 57.117 57.117 56.199 0.918 RESID 74 (E): CB 27.154 27.154 29.334 -2.180 RESID 74 (E): H 8.745 8.745 8.283 0.462 RESID 75 (K): N 117.415 117.415 120.371 -2.956 RESID 75 (K): HA 4.612 4.612 4.538 0.074 RESID 75 (K): C 176.881 176.881 175.830 1.051 RESID 75 (K): CA 53.781 53.781 54.739 -0.958 RESID 75 (K): CB 34.664 34.664 34.348 0.316 RESID 75 (K): H 7.440 7.440 7.395 0.045 RESID 76 (R): N 122.653 122.653 123.220 -0.567 RESID 76 (R): HA 4.347 4.347 4.288 0.059 RESID 76 (R): C 178.209 178.209 177.329 0.880 RESID 76 (R): CA 55.381 55.381 56.162 -0.781 RESID 76 (R): CB 30.540 30.540 30.791 -0.251 RESID 76 (R): H 8.792 8.792 8.655 0.137 RESID 77 (T): HA 3.819 3.819 3.682 0.137 RESID 77 (T): C 175.434 175.434 176.698 -1.264 RESID 77 (T): CA 67.427 67.427 67.045 0.382 RESID 77 (T): CB 67.981 67.981 68.273 -0.292 RESID 78 (V): N 116.135 116.135 120.997 -4.862 RESID 78 (V): HA 3.607 3.607 3.787 -0.180 RESID 78 (V): C 177.854 177.854 177.192 0.662 RESID 78 (V): CA 65.341 65.341 66.184 -0.843 RESID 78 (V): CB 30.773 30.773 31.582 -0.809 RESID 78 (V): H 8.291 8.291 8.115 0.176 RESID 79 (Q): N 119.013 119.013 117.309 1.704 RESID 79 (Q): HA 4.107 4.107 4.119 -0.012 RESID 79 (Q): C 178.535 178.535 178.807 -0.272 RESID 79 (Q): CA 58.076 58.076 59.108 -1.032 RESID 79 (Q): CB 29.176 29.176 28.499 0.677 RESID 79 (Q): H 6.710 6.710 8.364 -1.654 RESID 80 (Q): N 119.825 119.825 119.534 0.291 RESID 80 (Q): HA 3.954 3.954 4.205 -0.251 RESID 80 (Q): C 177.940 177.940 178.391 -0.451 RESID 80 (Q): CA 58.465 58.465 58.827 -0.362 RESID 80 (Q): CB 26.975 26.975 28.581 -1.606 RESID 80 (Q): H 7.939 7.939 8.421 -0.482 RESID 81 (H): N 116.655 116.655 119.324 -2.669 RESID 81 (H): HA 3.951 3.951 4.047 -0.096 RESID 81 (H): C 177.811 177.811 177.752 0.059 RESID 81 (H): CA 58.762 58.762 58.764 -0.001 RESID 81 (H): CB 30.169 30.169 29.862 0.307 RESID 81 (H): H 8.306 8.306 8.153 0.153 RESID 82 (Q): N 119.582 119.582 118.627 0.955 RESID 82 (Q): HA 4.091 4.091 4.014 0.077 RESID 82 (Q): C 178.018 178.018 177.912 0.106 RESID 82 (Q): CA 58.932 58.932 58.892 0.040 RESID 82 (Q): CB 27.469 27.469 27.971 -0.502 RESID 82 (Q): H 7.934 7.934 8.361 -0.427 RESID 83 (M): N 117.992 117.992 116.841 1.151 RESID 83 (M): HA 4.064 4.064 4.303 -0.239 RESID 83 (M): C 179.230 179.230 178.858 0.372 RESID 83 (M): CA 59.465 59.465 58.976 0.489 RESID 83 (M): CB 34.026 34.026 32.809 1.217 RESID 83 (M): H 7.928 7.928 7.903 0.025 RESID 84 (V): N 120.650 120.650 119.310 1.340 RESID 84 (V): HA 3.580 3.580 4.090 -0.510 RESID 84 (V): C 176.333 176.333 177.642 -1.309 RESID 84 (V): CA 66.895 66.895 65.568 1.327 RESID 84 (V): CB 31.189 31.189 31.217 -0.028 RESID 84 (V): H 7.444 7.444 7.889 -0.445 RESID 85 (N): N 117.636 117.636 119.510 -1.874 RESID 85 (N): HA 4.060 4.060 4.432 -0.372 RESID 85 (N): C 178.004 178.004 177.772 0.232 RESID 85 (N): CA 56.797 56.797 56.553 0.244 RESID 85 (N): CB 38.563 38.563 38.766 -0.203 RESID 85 (N): H 8.354 8.354 8.452 -0.098 RESID 86 (Q): N 116.916 116.916 119.288 -2.372 RESID 86 (Q): HA 3.842 3.842 4.102 -0.260 RESID 86 (Q): C 178.163 178.163 177.475 0.688 RESID 86 (Q): CA 58.442 58.442 58.624 -0.182 RESID 86 (Q): CB 27.820 27.820 28.411 -0.591 RESID 86 (Q): H 8.524 8.524 8.430 0.094 RESID 87 (A): N 120.266 120.266 118.871 1.395 RESID 87 (A): HA 3.984 3.984 4.236 -0.252 RESID 87 (A): C 178.159 178.159 178.317 -0.158 RESID 87 (A): CA 54.238 54.238 54.523 -0.285 RESID 87 (A): CB 18.578 18.578 18.898 -0.320 RESID 87 (A): H 7.484 7.484 7.543 -0.059 RESID 88 (L): N 113.307 113.307 113.617 -0.310 RESID 88 (L): HA 4.354 4.354 4.650 -0.296 RESID 88 (L): C 177.310 177.310 177.520 -0.210 RESID 88 (L): CA 54.113 54.113 53.898 0.215 RESID 88 (L): CB 42.346 42.346 41.636 0.710 RESID 88 (L): H 7.196 7.196 7.519 -0.323 RESID 89 (K): N 120.127 120.127 122.811 -2.684 RESID 89 (K): HA 3.966 3.966 3.992 -0.026 RESID 89 (K): C 177.161 177.161 177.500 -0.339 RESID 89 (K): CA 59.402 59.402 59.637 -0.235 RESID 89 (K): CB 32.105 32.105 32.239 -0.134 RESID 89 (K): H 7.338 7.338 8.210 -0.872 RESID 90 (E): N 115.917 115.917 115.938 -0.021 RESID 90 (E): HA 4.092 4.092 4.323 -0.231 RESID 90 (E): C 176.879 176.879 176.910 -0.031 RESID 90 (E): CA 57.387 57.387 57.497 -0.110 RESID 90 (E): CB 28.809 28.809 29.654 -0.845 RESID 90 (E): H 8.240 8.240 8.439 -0.199 RESID 91 (E): N 118.001 118.001 118.684 -0.683 RESID 91 (E): HA 4.203 4.203 4.485 -0.282 RESID 91 (E): C 176.544 176.544 176.941 -0.397 RESID 91 (E): CA 56.723 56.723 56.811 -0.088 RESID 91 (E): CB 30.720 30.720 32.380 -1.661 RESID 91 (E): H 7.640 7.640 8.096 -0.456 RESID 92 (I): N 118.184 118.184 121.861 -3.677 RESID 92 (I): HA 4.092 4.092 4.466 -0.374 RESID 92 (I): C 175.564 175.564 175.922 -0.358 RESID 92 (I): CA 59.988 59.988 59.043 0.945 RESID 92 (I): CB 37.540 37.540 35.792 1.748 RESID 92 (I): H 7.903 7.903 8.224 -0.321 RESID 93 (K): N 122.921 122.921 125.185 -2.264 RESID 93 (K): HA 4.089 4.089 4.240 -0.151 RESID 93 (K): C 177.055 177.055 177.164 -0.109 RESID 93 (K): CA 57.726 57.726 58.782 -1.056 RESID 93 (K): CB 32.115 32.115 32.565 -0.450 RESID 93 (K): H 8.047 8.047 8.490 -0.443 RESID 94 (E): N 117.376 117.376 121.514 -4.138 RESID 94 (E): HA 4.295 4.295 4.379 -0.084 RESID 94 (E): C 175.931 175.931 176.397 -0.466 RESID 94 (E): CA 55.335 55.335 56.581 -1.246 RESID 94 (E): CB 29.133 29.133 27.414 1.719 RESID 94 (E): H 7.884 7.884 8.406 -0.522 RESID 95 (M): N 120.642 120.642 117.761 2.881 RESID 95 (M): HA 4.275 4.275 4.330 -0.055 RESID 95 (M): C 176.100 176.100 176.178 -0.078 RESID 95 (M): CA 56.024 56.024 56.591 -0.567 RESID 95 (M): CB 32.118 32.118 32.385 -0.267 RESID 95 (M): H 8.080 8.080 7.889 0.191 RESID 96 (H): N 119.198 119.198 114.015 5.183 RESID 96 (H): HA 4.641 4.641 4.444 0.197 RESID 96 (H): C 175.568 175.568 176.358 -0.790 RESID 96 (H): CA 56.415 56.415 57.137 -0.722 RESID 96 (H): CB 30.204 30.204 29.625 0.580 RESID 96 (H): H 8.441 8.441 8.061 0.380 RESID 97 (G): N 107.376 107.376 107.502 -0.126 RESID 97 (G): C 171.839 171.839 174.080 -2.241 RESID 97 (G): CA 45.353 45.353 45.133 0.220 RESID 97 (G): H 7.835 7.835 7.846 -0.011 RESID 98 (L): N 117.924 117.924 121.684 -3.760 RESID 98 (L): HA 5.040 5.040 4.644 0.396 RESID 98 (L): C 176.180 176.180 176.543 -0.363 RESID 98 (L): CA 53.515 53.515 55.987 -2.472 RESID 98 (L): CB 44.480 44.480 42.944 1.536 RESID 98 (L): H 7.678 7.678 7.476 0.202 RESID 99 (R): N 125.090 125.090 124.724 0.366 RESID 99 (R): HA 4.374 4.374 4.553 -0.179 RESID 99 (R): C 173.637 173.637 174.309 -0.672 RESID 99 (R): CA 54.832 54.832 54.911 -0.079 RESID 99 (R): CB 31.324 31.324 31.714 -0.390 RESID 99 (R): H 8.672 8.672 9.194 -0.522 RESID 100 (I): N 125.119 125.119 124.649 0.470 RESID 100 (I): HA 4.205 4.205 5.436 -1.231 RESID 100 (I): C 173.489 173.489 175.804 -2.315 RESID 100 (I): CA 60.909 60.909 59.508 1.401 RESID 100 (I): CB 39.953 39.953 40.443 -0.490 RESID 100 (I): H 8.063 8.063 8.350 -0.287 RESID 101 (F): N 125.171 125.171 126.147 -0.976 RESID 101 (F): HA 4.717 4.717 4.946 -0.229 RESID 101 (F): C 174.791 174.791 174.263 0.528 RESID 101 (F): CA 56.432 56.432 57.141 -0.709 RESID 101 (F): CB 40.118 40.118 42.541 -2.423 RESID 101 (F): H 8.984 8.984 9.322 -0.338 RESID 102 (T): N 115.901 115.901 113.345 2.556 RESID 102 (T): HA 5.122 5.122 4.926 0.196 RESID 102 (T): C 174.236 174.236 173.340 0.896 RESID 102 (T): CA 58.625 58.625 60.192 -1.567 RESID 102 (T): CB 69.201 69.201 71.399 -2.198 RESID 102 (T): H 8.503 8.503 8.335 0.168 RESID 103 (S): N 112.894 112.894 115.115 -2.221 RESID 103 (S): HA 4.650 4.650 4.683 -0.033 RESID 103 (S): C 172.161 172.161 172.081 0.080 RESID 103 (S): CA 56.980 56.980 57.529 -0.548 RESID 103 (S): CB 65.058 65.058 65.427 -0.369 RESID 103 (S): H 8.271 8.271 7.726 0.545 RESID 104 (V): N 117.941 117.941 120.171 -2.230 RESID 104 (V): HA 4.655 4.655 4.794 -0.139 RESID 104 (V): C 174.270 174.270 173.689 0.581 RESID 104 (V): CA 58.442 58.442 57.932 0.510 RESID 104 (V): CB 32.695 32.695 35.352 -2.657 RESID 104 (V): H 8.219 8.219 8.470 -0.251 RESID 105 (P): HA 4.251 4.251 4.623 -0.372 RESID 105 (P): C 176.123 176.123 175.816 0.307 RESID 105 (P): CA 62.783 62.783 62.965 -0.182 RESID 105 (P): CB 31.632 31.632 32.046 -0.414 RESID 106 (K): N 123.090 123.090 122.463 0.627 RESID 106 (K): HA 4.135 4.135 4.468 -0.333 RESID 106 (K): C 175.457 175.457 176.163 -0.706 RESID 106 (K): CA 56.133 56.133 55.823 0.310 RESID 106 (K): CB 32.573 32.573 34.198 -1.625 RESID 106 (K): H 8.446 8.446 8.543 -0.097 N HA C CA CB H RESID 29 (Q): 3.275 -0.025 1.807 1.313 -1.006 -0.146 RESID 30 (T): -0.393 -0.159 -0.434 -0.015 -1.085 0.846 RESID 31 (E): -1.350 -0.327 0.943 0.452 -0.423 0.001 RESID 32 (G): -1.677 ----- -0.514 0.236 ----- -0.106 RESID 33 (E): -1.809 -0.386 1.938 -0.726 -0.033 -0.404 RESID 34 (L): 3.348 -0.323 -0.534 0.630 -0.161 0.900 RESID 35 (R): 1.301 -0.001 -0.311 -0.199 -0.017 0.512 RESID 36 (V): -0.469 -0.490 -0.477 0.116 0.119 -0.376 RESID 37 (T): -1.601 0.408 -2.472 0.971 -0.391 -0.215 RESID 38 (Q): -0.493 -0.347 -0.270 -0.193 -0.972 -0.338 RESID 39 (I): -0.876 -0.077 0.629 -0.194 0.169 0.098 RESID 40 (L): -3.634 -0.034 -1.141 -0.702 0.339 -0.593 RESID 41 (K): 2.908 -0.317 0.644 -0.325 -0.171 0.741 RESID 42 (E): -1.239 -0.298 -0.161 0.292 -0.701 -0.134 RESID 43 (K): -0.946 -0.037 -0.856 -1.004 -0.424 -0.210 RESID 44 (F): 2.340 -0.231 -0.380 1.143 -1.614 0.280 RESID 45 (P): ----- -0.029 0.384 -0.228 -0.255 ----- RESID 46 (R): -1.818 -0.035 0.374 -0.975 -0.529 0.177 RESID 47 (A): 3.771 -0.275 0.123 0.992 -1.504 0.361 RESID 48 (T): 2.994 -0.283 0.954 0.506 -2.328 -0.058 RESID 49 (A): -2.350 -0.330 0.152 1.771 -0.370 -0.248 RESID 50 (I): 4.213 -0.435 -0.150 0.613 1.498 -0.232 RESID 51 (K): 3.761 -0.256 0.009 0.129 -0.553 0.330 RESID 52 (V): 5.997 -0.460 -1.330 0.146 -1.864 0.054 RESID 53 (T): 0.615 -0.136 0.704 -0.849 0.528 -0.304 RESID 54 (D): 3.544 -0.006 0.304 0.421 -1.991 2.675 RESID 55 (I): 4.359 0.041 -0.195 1.416 -1.788 0.042 RESID 56 (S): 0.323 0.012 0.030 -0.411 1.372 0.893 RESID 57 (G): 1.637 ----- 0.264 0.428 ----- -0.020 RESID 58 (G): -0.793 ----- 0.646 0.054 ----- 0.141 RESID 59 (C): -4.797 -0.134 -0.419 -0.947 -1.950 -0.812 RESID 60 (G): 2.706 ----- -1.359 -0.768 ----- 0.888 RESID 61 (A): -1.945 -0.499 0.046 0.487 -0.318 -0.403 RESID 62 (M): -5.459 0.312 -0.638 -1.294 2.780 -0.311 RESID 63 (Y): -2.460 0.039 -0.816 0.137 -0.181 -1.114 RESID 64 (E): -0.128 0.075 -0.696 -1.400 0.595 0.355 RESID 65 (I): 2.566 -0.358 -0.660 -1.111 -1.978 -0.044 RESID 66 (K): -0.891 0.171 0.886 0.070 -2.084 0.024 RESID 67 (I): -1.901 -0.236 -2.040 0.049 -0.451 -0.745 RESID 68 (E): 6.343 0.213 1.267 -2.604 -0.634 -0.099 RESID 69 (S): -5.795 -0.268 0.611 0.601 -2.017 -0.543 RESID 70 (E): 2.836 0.010 0.059 -1.004 -0.619 0.594 RESID 71 (E): 1.099 -0.196 -1.947 -0.223 -0.560 1.458 RESID 72 (F): -3.563 -0.077 -1.700 -2.557 -1.246 -0.995 RESID 73 (K): 0.809 -0.256 -1.205 -0.252 0.593 -0.065 RESID 74 (E): -2.573 -0.453 -1.310 0.918 -2.180 0.462 RESID 75 (K): -2.956 0.074 1.051 -0.958 0.316 0.045 RESID 76 (R): -0.567 0.059 0.880 -0.781 -0.251 0.137 RESID 77 (T): ----- 0.137 -1.264 0.382 -0.292 ----- RESID 78 (V): -4.862 -0.180 0.662 -0.843 -0.809 0.176 RESID 79 (Q): 1.704 -0.012 -0.272 -1.032 0.677 -1.654 RESID 80 (Q): 0.291 -0.251 -0.451 -0.362 -1.606 -0.482 RESID 81 (H): -2.669 -0.096 0.059 -0.001 0.307 0.153 RESID 82 (Q): 0.955 0.077 0.106 0.040 -0.502 -0.427 RESID 83 (M): 1.151 -0.239 0.372 0.489 1.217 0.025 RESID 84 (V): 1.340 -0.510 -1.309 1.327 -0.028 -0.445 RESID 85 (N): -1.874 -0.372 0.232 0.244 -0.203 -0.098 RESID 86 (Q): -2.372 -0.260 0.688 -0.182 -0.591 0.094 RESID 87 (A): 1.395 -0.252 -0.158 -0.285 -0.320 -0.059 RESID 88 (L): -0.310 -0.296 -0.210 0.215 0.710 -0.323 RESID 89 (K): -2.684 -0.026 -0.339 -0.235 -0.134 -0.872 RESID 90 (E): -0.021 -0.231 -0.031 -0.110 -0.845 -0.199 RESID 91 (E): -0.683 -0.282 -0.397 -0.088 -1.661 -0.456 RESID 92 (I): -3.677 -0.374 -0.358 0.945 1.748 -0.321 RESID 93 (K): -2.264 -0.151 -0.109 -1.056 -0.450 -0.443 RESID 94 (E): -4.138 -0.084 -0.466 -1.246 1.719 -0.522 RESID 95 (M): 2.881 -0.055 -0.078 -0.567 -0.267 0.191 RESID 96 (H): 5.183 0.197 -0.790 -0.722 0.580 0.380 RESID 97 (G): -0.126 ----- -2.241 0.220 ----- -0.011 RESID 98 (L): -3.760 0.396 -0.363 -2.472 1.536 0.202 RESID 99 (R): 0.366 -0.179 -0.672 -0.079 -0.390 -0.522 RESID 100 (I): 0.470 -1.231 -2.315 1.401 -0.490 -0.287 RESID 101 (F): -0.976 -0.229 0.528 -0.709 -2.423 -0.338 RESID 102 (T): 2.556 0.196 0.896 -1.567 -2.198 0.168 RESID 103 (S): -2.221 -0.033 0.080 -0.548 -0.369 0.545 RESID 104 (V): -2.230 -0.139 0.581 0.510 -2.657 -0.251 RESID 105 (P): ----- -0.372 0.307 -0.182 -0.414 ----- RESID 106 (K): 0.627 -0.333 -0.706 0.310 -1.625 -0.097 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 75 Average Difference: 0.102 +/- 2.732 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 84 Average Difference: 0.136 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 79 Average Difference: 0.175 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 79 Average Difference: 0.140 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 74 Average Difference: 0.486 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 75 Average Difference: 0.032 +/- 0.588 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.712 -0.438 RESID 28 (T): C 174.236 174.236 172.544 1.692 RESID 28 (T): CA 61.643 61.643 61.506 0.137 RESID 28 (T): CB 69.482 69.482 70.838 -1.356 RESID 29 (Q): N 123.443 123.443 119.316 4.127 RESID 29 (Q): HA 4.673 4.673 4.790 -0.117 RESID 29 (Q): C 176.344 176.344 175.295 1.049 RESID 29 (Q): CA 55.783 55.783 55.079 0.704 RESID 29 (Q): CB 31.427 31.427 31.435 -0.008 RESID 29 (Q): H 8.394 8.394 8.502 -0.108 RESID 30 (T): N 114.633 114.633 111.535 3.098 RESID 30 (T): HA 4.389 4.389 4.699 -0.310 RESID 30 (T): C 174.880 174.880 175.018 -0.138 RESID 30 (T): CA 60.544 60.544 60.082 0.462 RESID 30 (T): CB 70.437 70.437 71.597 -1.160 RESID 30 (T): H 9.253 9.253 8.153 1.100 RESID 31 (E): N 120.392 120.392 120.256 0.136 RESID 31 (E): HA 3.919 3.919 4.034 -0.115 RESID 31 (E): C 179.428 179.428 178.837 0.591 RESID 31 (E): CA 59.539 59.539 59.396 0.143 RESID 31 (E): CB 28.871 28.871 29.425 -0.554 RESID 31 (E): H 8.901 8.901 8.931 -0.030 RESID 32 (G): N 107.333 107.333 108.525 -1.192 RESID 32 (G): C 175.276 175.276 175.736 -0.460 RESID 32 (G): CA 46.973 46.973 46.648 0.325 RESID 32 (G): H 8.551 8.551 8.624 -0.073 RESID 33 (E): N 120.504 120.504 123.065 -2.561 RESID 33 (E): HA 3.578 3.578 3.912 -0.334 RESID 33 (E): C 180.760 180.760 178.953 1.807 RESID 33 (E): CA 59.356 59.356 59.705 -0.349 RESID 33 (E): CB 29.835 29.835 29.744 0.091 RESID 33 (E): H 8.094 8.094 8.211 -0.117 RESID 34 (L): N 121.855 121.855 119.105 2.750 RESID 34 (L): HA 3.812 3.812 4.030 -0.218 RESID 34 (L): C 178.510 178.510 178.839 -0.329 RESID 34 (L): CA 58.122 58.122 57.718 0.404 RESID 34 (L): CB 41.337 41.337 41.413 -0.076 RESID 34 (L): H 8.281 8.281 7.488 0.793 RESID 35 (R): N 121.316 121.316 119.857 1.459 RESID 35 (R): HA 3.934 3.934 3.958 -0.024 RESID 35 (R): C 178.409 178.409 178.825 -0.416 RESID 35 (R): CA 59.175 59.175 59.377 -0.202 RESID 35 (R): CB 29.798 29.798 29.863 -0.065 RESID 35 (R): H 8.203 8.203 8.100 0.103 RESID 36 (V): N 118.084 118.084 118.318 -0.234 RESID 36 (V): HA 3.182 3.182 3.660 -0.478 RESID 36 (V): C 177.214 177.214 177.937 -0.723 RESID 36 (V): CA 66.712 66.712 66.538 0.174 RESID 36 (V): CB 31.040 31.040 30.976 0.064 RESID 36 (V): H 8.127 8.127 8.461 -0.334 RESID 37 (T): N 115.067 115.067 117.434 -2.367 RESID 37 (T): HA 4.281 4.281 3.849 0.432 RESID 37 (T): C 174.631 174.631 176.940 -2.309 RESID 37 (T): CA 68.220 68.220 67.143 1.077 RESID 37 (T): CB 68.024 68.024 68.609 -0.585 RESID 37 (T): H 7.766 7.766 8.115 -0.349 RESID 38 (Q): N 119.900 119.900 120.416 -0.516 RESID 38 (Q): HA 3.780 3.780 4.096 -0.316 RESID 38 (Q): C 178.410 178.410 178.614 -0.204 RESID 38 (Q): CA 58.951 58.951 59.141 -0.190 RESID 38 (Q): CB 27.478 27.478 28.363 -0.885 RESID 38 (Q): H 7.975 7.975 8.378 -0.403 RESID 39 (I): N 119.603 119.603 120.346 -0.743 RESID 39 (I): HA 3.649 3.649 3.853 -0.204 RESID 39 (I): C 178.334 178.334 177.925 0.409 RESID 39 (I): CA 64.519 64.519 64.257 0.262 RESID 39 (I): CB 37.924 37.924 38.090 -0.167 RESID 39 (I): H 7.757 7.757 7.679 0.078 RESID 40 (L): N 117.998 117.998 121.605 -3.607 RESID 40 (L): HA 3.983 3.983 4.086 -0.103 RESID 40 (L): C 178.009 178.009 179.115 -1.106 RESID 40 (L): CA 57.879 57.879 58.633 -0.754 RESID 40 (L): CB 41.708 41.708 41.364 0.344 RESID 40 (L): H 7.950 7.950 8.459 -0.509 RESID 41 (K): N 119.079 119.079 116.402 2.677 RESID 41 (K): HA 3.778 3.778 4.099 -0.321 RESID 41 (K): C 178.645 178.645 177.500 1.145 RESID 41 (K): CA 58.853 58.853 58.899 -0.046 RESID 41 (K): CB 31.973 31.973 32.114 -0.141 RESID 41 (K): H 8.506 8.506 7.903 0.603 RESID 42 (E): N 116.511 116.511 117.003 -0.492 RESID 42 (E): HA 3.902 3.902 4.244 -0.342 RESID 42 (E): C 178.350 178.350 178.200 0.150 RESID 42 (E): CA 58.222 58.222 57.666 0.556 RESID 42 (E): CB 29.245 29.245 30.378 -1.133 RESID 42 (E): H 7.394 7.394 7.535 -0.141 RESID 43 (K): N 116.802 116.802 118.053 -1.251 RESID 43 (K): HA 3.920 3.920 3.933 -0.013 RESID 43 (K): C 175.427 175.427 176.767 -1.340 RESID 43 (K): CA 56.066 56.066 56.573 -0.507 RESID 43 (K): CB 32.406 32.406 32.936 -0.530 RESID 43 (K): H 7.825 7.825 8.230 -0.405 RESID 44 (F): N 117.654 117.654 115.997 1.657 RESID 44 (F): HA 4.814 4.814 4.988 -0.174 RESID 44 (F): C 173.725 173.725 173.990 -0.265 RESID 44 (F): CA 56.062 56.062 55.462 0.600 RESID 44 (F): CB 37.238 37.238 38.616 -1.378 RESID 44 (F): H 8.130 8.130 7.858 0.272 RESID 45 (P): HA 4.459 4.459 4.363 0.096 RESID 45 (P): C 178.342 178.342 177.221 1.121 RESID 45 (P): CA 64.184 64.184 64.101 0.083 RESID 45 (P): CB 31.655 31.655 31.869 -0.214 RESID 46 (R): N 116.625 116.625 116.958 -0.333 RESID 46 (R): HA 4.288 4.288 4.420 -0.132 RESID 46 (R): C 176.710 176.710 176.605 0.105 RESID 46 (R): CA 54.969 54.969 55.763 -0.794 RESID 46 (R): CB 29.210 29.210 29.944 -0.734 RESID 46 (R): H 8.710 8.710 8.454 0.256 RESID 47 (A): N 124.605 124.605 122.881 1.724 RESID 47 (A): HA 4.254 4.254 4.320 -0.066 RESID 47 (A): C 178.076 178.076 178.056 0.020 RESID 47 (A): CA 53.507 53.507 52.777 0.730 RESID 47 (A): CB 18.129 18.129 19.744 -1.615 RESID 47 (A): H 7.738 7.738 7.315 0.423 RESID 48 (T): N 114.737 114.737 115.161 -0.424 RESID 48 (T): HA 4.146 4.146 4.227 -0.081 RESID 48 (T): C 175.612 175.612 174.887 0.725 RESID 48 (T): CA 62.417 62.417 63.275 -0.858 RESID 48 (T): CB 68.210 68.210 69.742 -1.532 RESID 48 (T): H 8.515 8.515 8.619 -0.104 RESID 49 (A): N 122.515 122.515 124.453 -1.938 RESID 49 (A): HA 4.455 4.455 4.801 -0.346 RESID 49 (A): C 175.168 175.168 175.062 0.106 RESID 49 (A): CA 52.868 52.868 50.963 1.905 RESID 49 (A): CB 21.159 21.159 21.312 -0.153 RESID 49 (A): H 7.431 7.431 7.554 -0.123 RESID 50 (I): N 121.551 121.551 116.323 5.228 RESID 50 (I): HA 4.532 4.532 4.994 -0.462 RESID 50 (I): C 174.140 174.140 174.319 -0.179 RESID 50 (I): CA 61.184 61.184 60.550 0.634 RESID 50 (I): CB 41.809 41.809 40.275 1.534 RESID 50 (I): H 8.130 8.130 8.341 -0.211 RESID 51 (K): N 129.068 129.068 124.956 4.112 RESID 51 (K): HA 4.545 4.545 4.750 -0.205 RESID 51 (K): C 173.919 173.919 173.586 0.333 RESID 51 (K): CA 55.426 55.426 54.770 0.656 RESID 51 (K): CB 35.349 35.349 35.958 -0.609 RESID 51 (K): H 9.165 9.165 8.885 0.280 RESID 52 (V): N 128.257 128.257 121.224 7.033 RESID 52 (V): HA 4.736 4.736 5.261 -0.525 RESID 52 (V): C 174.502 174.502 175.784 -1.282 RESID 52 (V): CA 60.864 60.864 60.409 0.455 RESID 52 (V): CB 33.819 33.819 35.251 -1.432 RESID 52 (V): H 8.504 8.504 8.513 -0.009 RESID 53 (T): N 121.708 121.708 119.649 2.059 RESID 53 (T): HA 4.788 4.788 4.634 0.154 RESID 53 (T): C 173.526 173.526 172.936 0.590 RESID 53 (T): CA 60.532 60.532 61.570 -1.038 RESID 53 (T): CB 71.567 71.567 71.748 -0.181 RESID 53 (T): H 8.855 8.855 9.087 -0.232 RESID 54 (D): N 130.748 130.748 126.561 4.187 RESID 54 (D): HA 4.404 4.404 4.361 0.043 RESID 54 (D): C 176.566 176.566 176.209 0.357 RESID 54 (D): CA 54.463 54.463 53.815 0.648 RESID 54 (D): CB 39.418 39.418 41.502 -2.084 RESID 54 (D): H 11.385 11.385 8.835 2.550 RESID 55 (I): N 123.664 123.664 119.526 4.138 RESID 55 (I): HA 4.652 4.652 4.558 0.094 RESID 55 (I): C 175.057 175.057 175.276 -0.219 RESID 55 (I): CA 61.001 61.001 59.808 1.193 RESID 55 (I): CB 36.276 36.276 37.929 -1.653 RESID 55 (I): H 7.937 7.937 7.678 0.259 RESID 56 (S): N 117.981 117.981 116.724 1.257 RESID 56 (S): HA 4.662 4.662 4.743 -0.081 RESID 56 (S): C 175.119 175.119 175.018 0.101 RESID 56 (S): CA 56.523 56.523 56.857 -0.334 RESID 56 (S): CB 64.537 64.537 63.313 1.224 RESID 56 (S): H 9.400 9.400 8.388 1.012 RESID 57 (G): N 111.641 111.641 111.194 0.447 RESID 57 (G): C 175.080 175.080 174.725 0.355 RESID 57 (G): CA 46.060 46.060 45.708 0.352 RESID 57 (G): H 8.516 8.516 8.410 0.106 RESID 58 (G): N 106.115 106.115 107.062 -0.947 RESID 58 (G): C 174.502 174.502 173.826 0.676 RESID 58 (G): CA 45.570 45.570 44.995 0.576 RESID 58 (G): H 7.661 7.661 7.867 -0.206 RESID 59 (C): N 114.761 114.761 119.152 -4.391 RESID 59 (C): HA 4.473 4.473 4.617 -0.144 RESID 59 (C): C 175.368 175.368 175.563 -0.195 RESID 59 (C): CA 58.541 58.541 59.606 -1.065 RESID 59 (C): CB 27.770 27.770 29.968 -2.198 RESID 59 (C): H 7.020 7.020 7.882 -0.862 RESID 60 (G): N 113.138 113.138 110.504 2.634 RESID 60 (G): C 172.663 172.663 174.160 -1.497 RESID 60 (G): CA 45.436 45.436 45.934 -0.498 RESID 60 (G): H 9.370 9.370 8.461 0.909 RESID 61 (A): N 120.750 120.750 121.387 -0.637 RESID 61 (A): HA 4.216 4.216 4.586 -0.370 RESID 61 (A): C 177.156 177.156 176.293 0.863 RESID 61 (A): CA 52.548 52.548 52.231 0.317 RESID 61 (A): CB 19.803 19.803 20.229 -0.426 RESID 61 (A): H 7.730 7.730 8.166 -0.436 RESID 62 (M): N 114.614 114.614 117.399 -2.785 RESID 62 (M): HA 4.854 4.854 4.689 0.165 RESID 62 (M): C 173.703 173.703 174.280 -0.577 RESID 62 (M): CA 54.507 54.507 55.087 -0.580 RESID 62 (M): CB 36.533 36.533 36.034 0.499 RESID 62 (M): H 7.077 7.077 7.515 -0.438 RESID 63 (Y): N 118.752 118.752 120.059 -1.307 RESID 63 (Y): HA 5.265 5.265 5.289 -0.024 RESID 63 (Y): C 173.969 173.969 174.657 -0.688 RESID 63 (Y): CA 56.523 56.523 56.742 -0.219 RESID 63 (Y): CB 42.229 42.229 42.959 -0.730 RESID 63 (Y): H 7.568 7.568 8.461 -0.893 RESID 64 (E): N 122.144 122.144 121.648 0.496 RESID 64 (E): HA 5.245 5.245 5.172 0.073 RESID 64 (E): C 175.035 175.035 175.680 -0.645 RESID 64 (E): CA 54.650 54.650 55.781 -1.131 RESID 64 (E): CB 32.466 32.466 32.074 0.392 RESID 64 (E): H 9.509 9.509 9.073 0.436 RESID 65 (I): N 128.373 128.373 125.743 2.630 RESID 65 (I): HA 4.607 4.607 4.955 -0.348 RESID 65 (I): C 173.304 173.304 174.362 -1.058 RESID 65 (I): CA 59.082 59.082 60.218 -1.136 RESID 65 (I): CB 40.172 40.172 41.702 -1.530 RESID 65 (I): H 9.125 9.125 9.246 -0.121 RESID 66 (K): N 126.873 126.873 127.344 -0.471 RESID 66 (K): HA 5.516 5.516 5.087 0.429 RESID 66 (K): C 175.346 175.346 175.114 0.232 RESID 66 (K): CA 54.330 54.330 55.517 -1.187 RESID 66 (K): CB 33.857 33.857 34.832 -0.975 RESID 66 (K): H 8.990 8.990 8.965 0.025 RESID 67 (I): N 121.723 121.723 123.037 -1.314 RESID 67 (I): HA 4.904 4.904 5.113 -0.209 RESID 67 (I): C 172.593 172.593 174.575 -1.982 RESID 67 (I): CA 59.301 59.301 59.172 0.129 RESID 67 (I): CB 41.682 41.682 42.377 -0.695 RESID 67 (I): H 8.292 8.292 8.965 -0.673 RESID 68 (E): N 129.053 129.053 123.859 5.194 RESID 68 (E): HA 5.271 5.271 5.139 0.132 RESID 68 (E): C 175.745 175.745 174.372 1.373 RESID 68 (E): CA 53.325 53.325 56.178 -2.853 RESID 68 (E): CB 32.772 32.772 33.252 -0.480 RESID 68 (E): H 8.577 8.577 8.572 0.005 RESID 69 (S): N 115.327 115.327 120.248 -4.921 RESID 69 (S): HA 4.672 4.672 4.887 -0.215 RESID 69 (S): C 175.271 175.271 174.206 1.065 RESID 69 (S): CA 57.391 57.391 56.626 0.765 RESID 69 (S): CB 62.943 62.943 64.998 -2.055 RESID 69 (S): H 8.743 8.743 9.297 -0.554 RESID 70 (E): N 129.533 129.533 127.848 1.685 RESID 70 (E): HA 4.055 4.055 4.064 -0.009 RESID 70 (E): C 177.987 177.987 178.057 -0.070 RESID 70 (E): CA 58.657 58.657 59.657 -1.000 RESID 70 (E): CB 29.161 29.161 29.648 -0.487 RESID 70 (E): H 9.744 9.744 9.052 0.692 RESID 71 (E): N 119.504 119.504 118.096 1.408 RESID 71 (E): HA 3.932 3.932 4.142 -0.210 RESID 71 (E): C 176.098 176.098 178.396 -2.298 RESID 71 (E): CA 57.939 57.939 58.442 -0.503 RESID 71 (E): CB 28.561 28.561 28.842 -0.281 RESID 71 (E): H 8.999 8.999 7.652 1.347 RESID 72 (F): N 115.889 115.889 120.170 -4.281 RESID 72 (F): HA 4.529 4.529 4.591 -0.062 RESID 72 (F): C 175.140 175.140 176.783 -1.643 RESID 72 (F): CA 55.493 55.493 57.803 -2.310 RESID 72 (F): CB 37.633 37.633 38.512 -0.879 RESID 72 (F): H 6.983 6.983 7.968 -0.986 RESID 73 (K): N 120.336 120.336 118.903 1.433 RESID 73 (K): HA 3.900 3.900 4.115 -0.215 RESID 73 (K): C 176.137 176.137 177.118 -0.981 RESID 73 (K): CA 58.442 58.442 58.873 -0.430 RESID 73 (K): CB 32.609 32.609 31.905 0.704 RESID 73 (K): H 7.501 7.501 7.438 0.063 RESID 74 (E): N 115.890 115.890 117.757 -1.867 RESID 74 (E): HA 3.904 3.904 4.472 -0.568 RESID 74 (E): C 175.048 175.048 176.143 -1.095 RESID 74 (E): CA 57.117 57.117 55.566 1.550 RESID 74 (E): CB 27.154 27.154 29.545 -2.391 RESID 74 (E): H 8.745 8.745 7.902 0.843 RESID 75 (K): N 117.415 117.415 120.747 -3.332 RESID 75 (K): HA 4.612 4.612 4.558 0.054 RESID 75 (K): C 176.881 176.881 175.933 0.948 RESID 75 (K): CA 53.781 53.781 54.748 -0.967 RESID 75 (K): CB 34.664 34.664 34.529 0.135 RESID 75 (K): H 7.440 7.440 7.453 -0.013 RESID 76 (R): N 122.653 122.653 122.788 -0.135 RESID 76 (R): HA 4.347 4.347 4.311 0.036 RESID 76 (R): C 178.209 178.209 177.649 0.560 RESID 76 (R): CA 55.381 55.381 56.381 -1.000 RESID 76 (R): CB 30.540 30.540 30.588 -0.048 RESID 76 (R): H 8.792 8.792 8.619 0.173 RESID 77 (T): HA 3.819 3.819 3.729 0.090 RESID 77 (T): C 175.434 175.434 176.618 -1.184 RESID 77 (T): CA 67.427 67.427 67.182 0.245 RESID 77 (T): CB 67.981 67.981 68.372 -0.391 RESID 78 (V): N 116.135 116.135 121.176 -5.041 RESID 78 (V): HA 3.607 3.607 3.826 -0.219 RESID 78 (V): C 177.854 177.854 177.339 0.515 RESID 78 (V): CA 65.341 65.341 66.018 -0.677 RESID 78 (V): CB 30.773 30.773 31.567 -0.794 RESID 78 (V): H 8.291 8.291 8.162 0.129 RESID 79 (Q): N 119.013 119.013 118.238 0.775 RESID 79 (Q): HA 4.107 4.107 4.085 0.022 RESID 79 (Q): C 178.535 178.535 178.659 -0.124 RESID 79 (Q): CA 58.076 58.076 59.527 -1.451 RESID 79 (Q): CB 29.176 29.176 28.490 0.686 RESID 79 (Q): H 6.710 6.710 8.393 -1.683 RESID 80 (Q): N 119.825 119.825 119.624 0.201 RESID 80 (Q): HA 3.954 3.954 4.069 -0.115 RESID 80 (Q): C 177.940 177.940 178.568 -0.628 RESID 80 (Q): CA 58.465 58.465 59.157 -0.692 RESID 80 (Q): CB 26.975 26.975 28.432 -1.457 RESID 80 (Q): H 7.939 7.939 8.556 -0.617 RESID 81 (H): N 116.655 116.655 118.958 -2.303 RESID 81 (H): HA 3.951 3.951 4.050 -0.099 RESID 81 (H): C 177.811 177.811 177.741 0.070 RESID 81 (H): CA 58.762 58.762 58.692 0.070 RESID 81 (H): CB 30.169 30.169 29.821 0.348 RESID 81 (H): H 8.306 8.306 8.020 0.286 RESID 82 (Q): N 119.582 119.582 119.181 0.401 RESID 82 (Q): HA 4.091 4.091 3.994 0.097 RESID 82 (Q): C 178.018 178.018 178.104 -0.086 RESID 82 (Q): CA 58.932 58.932 58.881 0.051 RESID 82 (Q): CB 27.469 27.469 28.095 -0.626 RESID 82 (Q): H 7.934 7.934 8.670 -0.736 RESID 83 (M): N 117.992 117.992 116.918 1.074 RESID 83 (M): HA 4.064 4.064 4.353 -0.289 RESID 83 (M): C 179.230 179.230 178.947 0.283 RESID 83 (M): CA 59.465 59.465 59.312 0.153 RESID 83 (M): CB 34.026 34.026 32.584 1.442 RESID 83 (M): H 7.928 7.928 7.971 -0.043 RESID 84 (V): N 120.650 120.650 119.253 1.397 RESID 84 (V): HA 3.580 3.580 4.064 -0.484 RESID 84 (V): C 176.333 176.333 178.148 -1.815 RESID 84 (V): CA 66.895 66.895 65.702 1.193 RESID 84 (V): CB 31.189 31.189 30.795 0.394 RESID 84 (V): H 7.444 7.444 7.879 -0.435 RESID 85 (N): N 117.636 117.636 119.427 -1.791 RESID 85 (N): HA 4.060 4.060 4.479 -0.419 RESID 85 (N): C 178.004 178.004 177.823 0.181 RESID 85 (N): CA 56.797 56.797 56.599 0.198 RESID 85 (N): CB 38.563 38.563 38.865 -0.302 RESID 85 (N): H 8.354 8.354 8.405 -0.051 RESID 86 (Q): N 116.916 116.916 119.485 -2.569 RESID 86 (Q): HA 3.842 3.842 4.068 -0.226 RESID 86 (Q): C 178.163 178.163 177.564 0.599 RESID 86 (Q): CA 58.442 58.442 58.136 0.306 RESID 86 (Q): CB 27.820 27.820 28.366 -0.546 RESID 86 (Q): H 8.524 8.524 8.312 0.212 RESID 87 (A): N 120.266 120.266 121.613 -1.347 RESID 87 (A): HA 3.984 3.984 4.129 -0.145 RESID 87 (A): C 178.159 178.159 178.566 -0.407 RESID 87 (A): CA 54.238 54.238 54.848 -0.610 RESID 87 (A): CB 18.578 18.578 19.054 -0.476 RESID 87 (A): H 7.484 7.484 7.734 -0.250 RESID 88 (L): N 113.307 113.307 112.833 0.474 RESID 88 (L): HA 4.354 4.354 4.753 -0.399 RESID 88 (L): C 177.310 177.310 177.693 -0.383 RESID 88 (L): CA 54.113 54.113 53.984 0.128 RESID 88 (L): CB 42.346 42.346 41.596 0.750 RESID 88 (L): H 7.196 7.196 7.541 -0.345 RESID 89 (K): N 120.127 120.127 122.867 -2.740 RESID 89 (K): HA 3.966 3.966 3.955 0.011 RESID 89 (K): C 177.161 177.161 177.922 -0.761 RESID 89 (K): CA 59.402 59.402 60.045 -0.643 RESID 89 (K): CB 32.105 32.105 32.161 -0.056 RESID 89 (K): H 7.338 7.338 7.871 -0.533 RESID 90 (E): N 115.917 115.917 115.249 0.668 RESID 90 (E): HA 4.092 4.092 4.254 -0.162 RESID 90 (E): C 176.879 176.879 177.712 -0.833 RESID 90 (E): CA 57.387 57.387 57.716 -0.329 RESID 90 (E): CB 28.809 28.809 29.671 -0.862 RESID 90 (E): H 8.240 8.240 8.608 -0.368 RESID 91 (E): N 118.001 118.001 118.583 -0.582 RESID 91 (E): HA 4.203 4.203 4.380 -0.177 RESID 91 (E): C 176.544 176.544 177.178 -0.634 RESID 91 (E): CA 56.723 56.723 57.359 -0.636 RESID 91 (E): CB 30.720 30.720 31.124 -0.404 RESID 91 (E): H 7.640 7.640 8.008 -0.368 RESID 92 (I): N 118.184 118.184 121.011 -2.827 RESID 92 (I): HA 4.092 4.092 4.451 -0.359 RESID 92 (I): C 175.564 175.564 175.827 -0.263 RESID 92 (I): CA 59.988 59.988 59.048 0.940 RESID 92 (I): CB 37.540 37.540 36.365 1.175 RESID 92 (I): H 7.903 7.903 8.069 -0.166 RESID 93 (K): N 122.921 122.921 125.919 -2.998 RESID 93 (K): HA 4.089 4.089 4.246 -0.157 RESID 93 (K): C 177.055 177.055 177.353 -0.298 RESID 93 (K): CA 57.726 57.726 58.423 -0.697 RESID 93 (K): CB 32.115 32.115 32.456 -0.341 RESID 93 (K): H 8.047 8.047 8.562 -0.515 RESID 94 (E): N 117.376 117.376 121.675 -4.299 RESID 94 (E): HA 4.295 4.295 4.027 0.268 RESID 94 (E): C 175.931 175.931 175.980 -0.049 RESID 94 (E): CA 55.335 55.335 56.721 -1.386 RESID 94 (E): CB 29.133 29.133 27.208 1.925 RESID 94 (E): H 7.884 7.884 8.801 -0.917 RESID 95 (M): N 120.642 120.642 117.873 2.769 RESID 95 (M): HA 4.275 4.275 4.111 0.164 RESID 95 (M): C 176.100 176.100 177.306 -1.206 RESID 95 (M): CA 56.024 56.024 57.716 -1.692 RESID 95 (M): CB 32.118 32.118 31.992 0.126 RESID 95 (M): H 8.080 8.080 7.922 0.158 RESID 96 (H): N 119.198 119.198 115.689 3.509 RESID 96 (H): HA 4.641 4.641 4.446 0.195 RESID 96 (H): C 175.568 175.568 176.122 -0.554 RESID 96 (H): CA 56.415 56.415 57.456 -1.041 RESID 96 (H): CB 30.204 30.204 28.676 1.528 RESID 96 (H): H 8.441 8.441 7.511 0.930 RESID 97 (G): N 107.376 107.376 107.855 -0.479 RESID 97 (G): C 171.839 171.839 173.187 -1.348 RESID 97 (G): CA 45.353 45.353 45.100 0.253 RESID 97 (G): H 7.835 7.835 8.076 -0.241 RESID 98 (L): N 117.924 117.924 121.536 -3.612 RESID 98 (L): HA 5.040 5.040 4.996 0.044 RESID 98 (L): C 176.180 176.180 176.089 0.091 RESID 98 (L): CA 53.515 53.515 54.301 -0.786 RESID 98 (L): CB 44.480 44.480 43.275 1.205 RESID 98 (L): H 7.678 7.678 7.223 0.455 RESID 99 (R): N 125.090 125.090 126.608 -1.518 RESID 99 (R): HA 4.374 4.374 4.524 -0.150 RESID 99 (R): C 173.637 173.637 174.516 -0.879 RESID 99 (R): CA 54.832 54.832 54.938 -0.106 RESID 99 (R): CB 31.324 31.324 30.852 0.472 RESID 99 (R): H 8.672 8.672 9.171 -0.499 RESID 100 (I): N 125.119 125.119 125.464 -0.345 RESID 100 (I): HA 4.205 4.205 5.248 -1.043 RESID 100 (I): C 173.489 173.489 175.526 -2.037 RESID 100 (I): CA 60.909 60.909 59.875 1.034 RESID 100 (I): CB 39.953 39.953 39.929 0.024 RESID 100 (I): H 8.063 8.063 8.244 -0.181 RESID 101 (F): N 125.171 125.171 125.112 0.059 RESID 101 (F): HA 4.717 4.717 4.927 -0.210 RESID 101 (F): C 174.791 174.791 174.526 0.265 RESID 101 (F): CA 56.432 56.432 57.102 -0.670 RESID 101 (F): CB 40.118 40.118 43.011 -2.893 RESID 101 (F): H 8.984 8.984 9.297 -0.313 RESID 102 (T): N 115.901 115.901 113.017 2.884 RESID 102 (T): HA 5.122 5.122 5.070 0.052 RESID 102 (T): C 174.236 174.236 173.119 1.117 RESID 102 (T): CA 58.625 58.625 60.044 -1.419 RESID 102 (T): CB 69.201 69.201 70.965 -1.764 RESID 102 (T): H 8.503 8.503 8.271 0.232 RESID 103 (S): N 112.894 112.894 115.219 -2.325 RESID 103 (S): HA 4.650 4.650 4.699 -0.049 RESID 103 (S): C 172.161 172.161 172.079 0.082 RESID 103 (S): CA 56.980 56.980 57.584 -0.605 RESID 103 (S): CB 65.058 65.058 65.369 -0.311 RESID 103 (S): H 8.271 8.271 8.006 0.265 RESID 104 (V): N 117.941 117.941 119.429 -1.488 RESID 104 (V): HA 4.655 4.655 4.654 0.001 RESID 104 (V): C 174.270 174.270 173.572 0.698 RESID 104 (V): CA 58.442 58.442 58.155 0.287 RESID 104 (V): CB 32.695 32.695 34.989 -2.294 RESID 104 (V): H 8.219 8.219 8.382 -0.163 RESID 105 (P): HA 4.251 4.251 4.622 -0.371 RESID 105 (P): C 176.123 176.123 175.940 0.183 RESID 105 (P): CA 62.783 62.783 62.687 0.096 RESID 105 (P): CB 31.632 31.632 32.170 -0.538 RESID 106 (K): N 123.090 123.090 123.345 -0.255 RESID 106 (K): HA 4.135 4.135 4.587 -0.452 RESID 106 (K): C 175.457 175.457 176.421 -0.964 RESID 106 (K): CA 56.133 56.133 55.390 0.743 RESID 106 (K): CB 32.573 32.573 32.041 0.532 RESID 106 (K): H 8.446 8.446 8.387 0.059 N HA C CA CB H RESID 29 (Q): 4.127 -0.117 1.049 0.704 -0.008 -0.108 RESID 30 (T): 3.098 -0.310 -0.138 0.462 -1.160 1.100 RESID 31 (E): 0.136 -0.115 0.591 0.143 -0.554 -0.030 RESID 32 (G): -1.192 ----- -0.460 0.325 ----- -0.073 RESID 33 (E): -2.561 -0.334 1.807 -0.349 0.091 -0.117 RESID 34 (L): 2.750 -0.218 -0.329 0.404 -0.076 0.793 RESID 35 (R): 1.459 -0.024 -0.416 -0.202 -0.065 0.103 RESID 36 (V): -0.234 -0.478 -0.723 0.174 0.064 -0.334 RESID 37 (T): -2.367 0.432 -2.309 1.077 -0.585 -0.349 RESID 38 (Q): -0.516 -0.316 -0.204 -0.190 -0.885 -0.403 RESID 39 (I): -0.743 -0.204 0.409 0.262 -0.167 0.078 RESID 40 (L): -3.607 -0.103 -1.106 -0.754 0.344 -0.509 RESID 41 (K): 2.677 -0.321 1.145 -0.046 -0.141 0.603 RESID 42 (E): -0.492 -0.342 0.150 0.556 -1.133 -0.141 RESID 43 (K): -1.251 -0.013 -1.340 -0.507 -0.530 -0.405 RESID 44 (F): 1.657 -0.174 -0.265 0.600 -1.378 0.272 RESID 45 (P): ----- 0.096 1.121 0.083 -0.214 ----- RESID 46 (R): -0.333 -0.132 0.105 -0.794 -0.734 0.256 RESID 47 (A): 1.724 -0.066 0.020 0.730 -1.615 0.423 RESID 48 (T): -0.424 -0.081 0.725 -0.858 -1.532 -0.104 RESID 49 (A): -1.938 -0.346 0.106 1.905 -0.153 -0.123 RESID 50 (I): 5.228 -0.462 -0.179 0.634 1.534 -0.211 RESID 51 (K): 4.112 -0.205 0.333 0.656 -0.609 0.280 RESID 52 (V): 7.033 -0.525 -1.282 0.455 -1.432 -0.009 RESID 53 (T): 2.059 0.154 0.590 -1.038 -0.181 -0.232 RESID 54 (D): 4.187 0.043 0.357 0.648 -2.084 2.550 RESID 55 (I): 4.138 0.094 -0.219 1.193 -1.653 0.259 RESID 56 (S): 1.257 -0.081 0.101 -0.334 1.224 1.012 RESID 57 (G): 0.447 ----- 0.355 0.352 ----- 0.106 RESID 58 (G): -0.947 ----- 0.676 0.576 ----- -0.206 RESID 59 (C): -4.391 -0.144 -0.195 -1.065 -2.198 -0.862 RESID 60 (G): 2.634 ----- -1.497 -0.498 ----- 0.909 RESID 61 (A): -0.637 -0.370 0.863 0.317 -0.426 -0.436 RESID 62 (M): -2.785 0.165 -0.577 -0.580 0.499 -0.438 RESID 63 (Y): -1.307 -0.024 -0.688 -0.219 -0.730 -0.893 RESID 64 (E): 0.496 0.073 -0.645 -1.131 0.392 0.436 RESID 65 (I): 2.630 -0.348 -1.058 -1.136 -1.530 -0.121 RESID 66 (K): -0.471 0.429 0.232 -1.187 -0.975 0.025 RESID 67 (I): -1.314 -0.209 -1.982 0.129 -0.695 -0.673 RESID 68 (E): 5.194 0.132 1.373 -2.853 -0.480 0.005 RESID 69 (S): -4.921 -0.215 1.065 0.765 -2.055 -0.554 RESID 70 (E): 1.685 -0.009 -0.070 -1.000 -0.487 0.692 RESID 71 (E): 1.408 -0.210 -2.298 -0.503 -0.281 1.347 RESID 72 (F): -4.281 -0.062 -1.643 -2.310 -0.879 -0.986 RESID 73 (K): 1.433 -0.215 -0.981 -0.430 0.704 0.063 RESID 74 (E): -1.867 -0.568 -1.095 1.550 -2.391 0.843 RESID 75 (K): -3.332 0.054 0.948 -0.967 0.135 -0.013 RESID 76 (R): -0.135 0.036 0.560 -1.000 -0.048 0.173 RESID 77 (T): ----- 0.090 -1.184 0.245 -0.391 ----- RESID 78 (V): -5.041 -0.219 0.515 -0.677 -0.794 0.129 RESID 79 (Q): 0.775 0.022 -0.124 -1.451 0.686 -1.683 RESID 80 (Q): 0.201 -0.115 -0.628 -0.692 -1.457 -0.617 RESID 81 (H): -2.303 -0.099 0.070 0.070 0.348 0.286 RESID 82 (Q): 0.401 0.097 -0.086 0.051 -0.626 -0.736 RESID 83 (M): 1.074 -0.289 0.283 0.153 1.442 -0.043 RESID 84 (V): 1.397 -0.484 -1.815 1.193 0.394 -0.435 RESID 85 (N): -1.791 -0.419 0.181 0.198 -0.302 -0.051 RESID 86 (Q): -2.569 -0.226 0.599 0.306 -0.546 0.212 RESID 87 (A): -1.347 -0.145 -0.407 -0.610 -0.476 -0.250 RESID 88 (L): 0.474 -0.399 -0.383 0.128 0.750 -0.345 RESID 89 (K): -2.740 0.011 -0.761 -0.643 -0.056 -0.533 RESID 90 (E): 0.668 -0.162 -0.833 -0.329 -0.862 -0.368 RESID 91 (E): -0.582 -0.177 -0.634 -0.636 -0.404 -0.368 RESID 92 (I): -2.827 -0.359 -0.263 0.940 1.175 -0.166 RESID 93 (K): -2.998 -0.157 -0.298 -0.697 -0.341 -0.515 RESID 94 (E): -4.299 0.268 -0.049 -1.386 1.925 -0.917 RESID 95 (M): 2.769 0.164 -1.206 -1.692 0.126 0.158 RESID 96 (H): 3.509 0.195 -0.554 -1.041 1.528 0.930 RESID 97 (G): -0.479 ----- -1.348 0.253 ----- -0.241 RESID 98 (L): -3.612 0.044 0.091 -0.786 1.205 0.455 RESID 99 (R): -1.518 -0.150 -0.879 -0.106 0.472 -0.499 RESID 100 (I): -0.345 -1.043 -2.037 1.034 0.024 -0.181 RESID 101 (F): 0.059 -0.210 0.265 -0.670 -2.893 -0.313 RESID 102 (T): 2.884 0.052 1.117 -1.419 -1.764 0.232 RESID 103 (S): -2.325 -0.049 0.082 -0.605 -0.311 0.265 RESID 104 (V): -1.488 0.001 0.698 0.287 -2.294 -0.163 RESID 105 (P): ----- -0.371 0.183 0.096 -0.538 ----- RESID 106 (K): -0.255 -0.452 -0.964 0.743 0.532 0.059 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 75 Average Difference: 0.037 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 84 Average Difference: 0.133 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 79 Average Difference: 0.199 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.858 ppm Count: 79 Average Difference: 0.163 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 74 Average Difference: 0.404 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 75 Average Difference: 0.023 +/- 0.600 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 28 (T): HA 4.274 4.274 4.131 0.143 RESID 28 (T): C 174.236 174.236 173.217 1.019 RESID 28 (T): CA 61.643 61.643 62.624 -0.981 RESID 28 (T): CB 69.482 69.482 69.558 -0.076 RESID 29 (Q): N 123.443 123.443 120.963 2.480 RESID 29 (Q): HA 4.673 4.673 4.565 0.108 RESID 29 (Q): C 176.344 176.344 175.141 1.203 RESID 29 (Q): CA 55.783 55.783 54.673 1.110 RESID 29 (Q): CB 31.427 31.427 31.731 -0.304 RESID 29 (Q): H 8.394 8.394 8.395 -0.001 RESID 30 (T): N 114.633 114.633 110.173 4.460 RESID 30 (T): HA 4.389 4.389 4.635 -0.246 RESID 30 (T): C 174.880 174.880 175.720 -0.840 RESID 30 (T): CA 60.544 60.544 60.188 0.356 RESID 30 (T): CB 70.437 70.437 71.470 -1.033 RESID 30 (T): H 9.253 9.253 8.231 1.022 RESID 31 (E): N 120.392 120.392 122.557 -2.165 RESID 31 (E): HA 3.919 3.919 4.115 -0.196 RESID 31 (E): C 179.428 179.428 178.529 0.899 RESID 31 (E): CA 59.539 59.539 59.563 -0.024 RESID 31 (E): CB 28.871 28.871 29.371 -0.500 RESID 31 (E): H 8.901 8.901 8.938 -0.037 RESID 32 (G): N 107.333 107.333 108.107 -0.774 RESID 32 (G): C 175.276 175.276 175.837 -0.561 RESID 32 (G): CA 46.973 46.973 46.611 0.361 RESID 32 (G): H 8.551 8.551 8.619 -0.068 RESID 33 (E): N 120.504 120.504 122.778 -2.274 RESID 33 (E): HA 3.578 3.578 3.869 -0.291 RESID 33 (E): C 180.760 180.760 178.959 1.801 RESID 33 (E): CA 59.356 59.356 59.797 -0.441 RESID 33 (E): CB 29.835 29.835 29.806 0.029 RESID 33 (E): H 8.094 8.094 8.416 -0.322 RESID 34 (L): N 121.855 121.855 119.302 2.553 RESID 34 (L): HA 3.812 3.812 4.008 -0.196 RESID 34 (L): C 178.510 178.510 178.927 -0.417 RESID 34 (L): CA 58.122 58.122 57.740 0.382 RESID 34 (L): CB 41.337 41.337 41.556 -0.219 RESID 34 (L): H 8.281 8.281 7.444 0.837 RESID 35 (R): N 121.316 121.316 119.892 1.424 RESID 35 (R): HA 3.934 3.934 3.942 -0.008 RESID 35 (R): C 178.409 178.409 178.789 -0.380 RESID 35 (R): CA 59.175 59.175 59.368 -0.193 RESID 35 (R): CB 29.798 29.798 29.878 -0.080 RESID 35 (R): H 8.203 8.203 7.642 0.561 RESID 36 (V): N 118.084 118.084 118.448 -0.364 RESID 36 (V): HA 3.182 3.182 3.656 -0.474 RESID 36 (V): C 177.214 177.214 177.960 -0.746 RESID 36 (V): CA 66.712 66.712 66.604 0.108 RESID 36 (V): CB 31.040 31.040 31.343 -0.302 RESID 36 (V): H 8.127 8.127 8.442 -0.315 RESID 37 (T): N 115.067 115.067 116.612 -1.545 RESID 37 (T): HA 4.281 4.281 3.934 0.347 RESID 37 (T): C 174.631 174.631 176.908 -2.277 RESID 37 (T): CA 68.220 68.220 67.009 1.211 RESID 37 (T): CB 68.024 68.024 68.403 -0.379 RESID 37 (T): H 7.766 7.766 8.185 -0.419 RESID 38 (Q): N 119.900 119.900 119.460 0.440 RESID 38 (Q): HA 3.780 3.780 4.124 -0.344 RESID 38 (Q): C 178.410 178.410 178.644 -0.234 RESID 38 (Q): CA 58.951 58.951 58.314 0.637 RESID 38 (Q): CB 27.478 27.478 27.952 -0.474 RESID 38 (Q): H 7.975 7.975 8.436 -0.461 RESID 39 (I): N 119.603 119.603 119.775 -0.172 RESID 39 (I): HA 3.649 3.649 4.067 -0.418 RESID 39 (I): C 178.334 178.334 178.102 0.232 RESID 39 (I): CA 64.519 64.519 63.556 0.963 RESID 39 (I): CB 37.924 37.924 37.891 0.033 RESID 39 (I): H 7.757 7.757 7.410 0.347 RESID 40 (L): N 117.998 117.998 121.679 -3.681 RESID 40 (L): HA 3.983 3.983 4.025 -0.042 RESID 40 (L): C 178.009 178.009 179.110 -1.101 RESID 40 (L): CA 57.879 57.879 58.780 -0.901 RESID 40 (L): CB 41.708 41.708 41.266 0.442 RESID 40 (L): H 7.950 7.950 8.492 -0.542 RESID 41 (K): N 119.079 119.079 117.155 1.924 RESID 41 (K): HA 3.778 3.778 4.035 -0.257 RESID 41 (K): C 178.645 178.645 178.239 0.406 RESID 41 (K): CA 58.853 58.853 59.522 -0.669 RESID 41 (K): CB 31.973 31.973 32.187 -0.214 RESID 41 (K): H 8.506 8.506 7.764 0.742 RESID 42 (E): N 116.511 116.511 117.841 -1.330 RESID 42 (E): HA 3.902 3.902 4.201 -0.299 RESID 42 (E): C 178.350 178.350 178.457 -0.107 RESID 42 (E): CA 58.222 58.222 58.253 -0.031 RESID 42 (E): CB 29.245 29.245 29.884 -0.639 RESID 42 (E): H 7.394 7.394 7.478 -0.084 RESID 43 (K): N 116.802 116.802 117.833 -1.031 RESID 43 (K): HA 3.920 3.920 3.946 -0.026 RESID 43 (K): C 175.427 175.427 177.289 -1.862 RESID 43 (K): CA 56.066 56.066 57.038 -0.972 RESID 43 (K): CB 32.406 32.406 32.570 -0.164 RESID 43 (K): H 7.825 7.825 8.324 -0.499 RESID 44 (F): N 117.654 117.654 115.590 2.064 RESID 44 (F): HA 4.814 4.814 5.128 -0.314 RESID 44 (F): C 173.725 173.725 173.951 -0.226 RESID 44 (F): CA 56.062 56.062 55.324 0.738 RESID 44 (F): CB 37.238 37.238 38.682 -1.444 RESID 44 (F): H 8.130 8.130 8.098 0.032 RESID 45 (P): HA 4.459 4.459 4.403 0.056 RESID 45 (P): C 178.342 178.342 177.359 0.983 RESID 45 (P): CA 64.184 64.184 64.432 -0.248 RESID 45 (P): CB 31.655 31.655 31.927 -0.272 RESID 46 (R): N 116.625 116.625 118.231 -1.606 RESID 46 (R): HA 4.288 4.288 4.200 0.088 RESID 46 (R): C 176.710 176.710 176.799 -0.089 RESID 46 (R): CA 54.969 54.969 56.666 -1.697 RESID 46 (R): CB 29.210 29.210 29.787 -0.577 RESID 46 (R): H 8.710 8.710 8.458 0.252 RESID 47 (A): N 124.605 124.605 121.419 3.186 RESID 47 (A): HA 4.254 4.254 4.369 -0.115 RESID 47 (A): C 178.076 178.076 178.370 -0.294 RESID 47 (A): CA 53.507 53.507 52.853 0.654 RESID 47 (A): CB 18.129 18.129 19.626 -1.497 RESID 47 (A): H 7.738 7.738 7.548 0.190 RESID 48 (T): N 114.737 114.737 114.852 -0.115 RESID 48 (T): HA 4.146 4.146 4.253 -0.106 RESID 48 (T): C 175.612 175.612 174.735 0.877 RESID 48 (T): CA 62.417 62.417 63.293 -0.876 RESID 48 (T): CB 68.210 68.210 70.096 -1.885 RESID 48 (T): H 8.515 8.515 8.610 -0.095 RESID 49 (A): N 122.515 122.515 124.532 -2.017 RESID 49 (A): HA 4.455 4.455 4.788 -0.333 RESID 49 (A): C 175.168 175.168 174.889 0.279 RESID 49 (A): CA 52.868 52.868 51.290 1.578 RESID 49 (A): CB 21.159 21.159 21.297 -0.138 RESID 49 (A): H 7.431 7.431 7.494 -0.063 RESID 50 (I): N 121.551 121.551 117.142 4.409 RESID 50 (I): HA 4.532 4.532 5.201 -0.669 RESID 50 (I): C 174.140 174.140 174.459 -0.319 RESID 50 (I): CA 61.184 61.184 60.425 0.759 RESID 50 (I): CB 41.809 41.809 40.291 1.518 RESID 50 (I): H 8.130 8.130 8.355 -0.225 RESID 51 (K): N 129.068 129.068 125.091 3.977 RESID 51 (K): HA 4.545 4.545 4.779 -0.234 RESID 51 (K): C 173.919 173.919 173.738 0.181 RESID 51 (K): CA 55.426 55.426 54.918 0.508 RESID 51 (K): CB 35.349 35.349 35.741 -0.392 RESID 51 (K): H 9.165 9.165 8.715 0.450 RESID 52 (V): N 128.257 128.257 121.230 7.027 RESID 52 (V): HA 4.736 4.736 4.954 -0.218 RESID 52 (V): C 174.502 174.502 175.551 -1.049 RESID 52 (V): CA 60.864 60.864 60.783 0.081 RESID 52 (V): CB 33.819 33.819 35.202 -1.383 RESID 52 (V): H 8.504 8.504 8.492 0.012 RESID 53 (T): N 121.708 121.708 121.279 0.429 RESID 53 (T): HA 4.788 4.788 4.836 -0.048 RESID 53 (T): C 173.526 173.526 172.990 0.536 RESID 53 (T): CA 60.532 60.532 61.369 -0.837 RESID 53 (T): CB 71.567 71.567 71.461 0.106 RESID 53 (T): H 8.855 8.855 8.930 -0.075 RESID 54 (D): N 130.748 130.748 128.375 2.373 RESID 54 (D): HA 4.404 4.404 4.340 0.064 RESID 54 (D): C 176.566 176.566 176.440 0.126 RESID 54 (D): CA 54.463 54.463 54.432 0.031 RESID 54 (D): CB 39.418 39.418 41.223 -1.805 RESID 54 (D): H 11.385 11.385 8.789 2.596 RESID 55 (I): N 123.664 123.664 118.864 4.800 RESID 55 (I): HA 4.652 4.652 4.470 0.182 RESID 55 (I): C 175.057 175.057 174.769 0.288 RESID 55 (I): CA 61.001 61.001 60.032 0.969 RESID 55 (I): CB 36.276 36.276 38.117 -1.841 RESID 55 (I): H 7.937 7.937 8.026 -0.089 RESID 56 (S): N 117.981 117.981 116.442 1.539 RESID 56 (S): HA 4.662 4.662 4.742 -0.080 RESID 56 (S): C 175.119 175.119 175.177 -0.058 RESID 56 (S): CA 56.523 56.523 57.007 -0.484 RESID 56 (S): CB 64.537 64.537 63.361 1.176 RESID 56 (S): H 9.400 9.400 8.416 0.984 RESID 57 (G): N 111.641 111.641 111.258 0.383 RESID 57 (G): C 175.080 175.080 174.771 0.309 RESID 57 (G): CA 46.060 46.060 45.964 0.096 RESID 57 (G): H 8.516 8.516 8.390 0.126 RESID 58 (G): N 106.115 106.115 106.367 -0.252 RESID 58 (G): C 174.502 174.502 173.569 0.933 RESID 58 (G): CA 45.570 45.570 45.240 0.330 RESID 58 (G): H 7.661 7.661 7.958 -0.297 RESID 59 (C): N 114.761 114.761 118.183 -3.422 RESID 59 (C): HA 4.473 4.473 4.669 -0.196 RESID 59 (C): C 175.368 175.368 175.141 0.227 RESID 59 (C): CA 58.541 58.541 59.321 -0.780 RESID 59 (C): CB 27.770 27.770 31.076 -3.306 RESID 59 (C): H 7.020 7.020 7.683 -0.663 RESID 60 (G): N 113.138 113.138 109.543 3.595 RESID 60 (G): C 172.663 172.663 174.486 -1.823 RESID 60 (G): CA 45.436 45.436 46.018 -0.582 RESID 60 (G): H 9.370 9.370 8.338 1.032 RESID 61 (A): N 120.750 120.750 121.263 -0.513 RESID 61 (A): HA 4.216 4.216 4.466 -0.250 RESID 61 (A): C 177.156 177.156 176.396 0.760 RESID 61 (A): CA 52.548 52.548 52.673 -0.125 RESID 61 (A): CB 19.803 19.803 20.538 -0.735 RESID 61 (A): H 7.730 7.730 8.161 -0.431 RESID 62 (M): N 114.614 114.614 118.690 -4.076 RESID 62 (M): HA 4.854 4.854 4.597 0.257 RESID 62 (M): C 173.703 173.703 174.144 -0.441 RESID 62 (M): CA 54.507 54.507 54.693 -0.186 RESID 62 (M): CB 36.533 36.533 34.108 2.425 RESID 62 (M): H 7.077 7.077 7.531 -0.454 RESID 63 (Y): N 118.752 118.752 122.101 -3.349 RESID 63 (Y): HA 5.265 5.265 5.239 0.026 RESID 63 (Y): C 173.969 173.969 173.979 -0.010 RESID 63 (Y): CA 56.523 56.523 56.417 0.106 RESID 63 (Y): CB 42.229 42.229 43.201 -0.972 RESID 63 (Y): H 7.568 7.568 8.500 -0.932 RESID 64 (E): N 122.144 122.144 122.011 0.133 RESID 64 (E): HA 5.245 5.245 4.948 0.297 RESID 64 (E): C 175.035 175.035 174.975 0.060 RESID 64 (E): CA 54.650 54.650 54.681 -0.031 RESID 64 (E): CB 32.466 32.466 32.318 0.148 RESID 64 (E): H 9.509 9.509 9.072 0.437 RESID 65 (I): N 128.373 128.373 127.101 1.272 RESID 65 (I): HA 4.607 4.607 4.867 -0.260 RESID 65 (I): C 173.304 173.304 173.985 -0.681 RESID 65 (I): CA 59.082 59.082 59.756 -0.674 RESID 65 (I): CB 40.172 40.172 41.730 -1.558 RESID 65 (I): H 9.125 9.125 8.891 0.234 RESID 66 (K): N 126.873 126.873 127.957 -1.084 RESID 66 (K): HA 5.516 5.516 5.202 0.314 RESID 66 (K): C 175.346 175.346 174.732 0.614 RESID 66 (K): CA 54.330 54.330 55.145 -0.815 RESID 66 (K): CB 33.857 33.857 35.600 -1.743 RESID 66 (K): H 8.990 8.990 8.619 0.371 RESID 67 (I): N 121.723 121.723 124.698 -2.975 RESID 67 (I): HA 4.904 4.904 5.257 -0.353 RESID 67 (I): C 172.593 172.593 174.450 -1.857 RESID 67 (I): CA 59.301 59.301 59.324 -0.023 RESID 67 (I): CB 41.682 41.682 42.131 -0.449 RESID 67 (I): H 8.292 8.292 9.200 -0.908 RESID 68 (E): N 129.053 129.053 124.420 4.633 RESID 68 (E): HA 5.271 5.271 5.197 0.074 RESID 68 (E): C 175.745 175.745 174.513 1.232 RESID 68 (E): CA 53.325 53.325 55.958 -2.633 RESID 68 (E): CB 32.772 32.772 33.442 -0.670 RESID 68 (E): H 8.577 8.577 8.578 -0.001 RESID 69 (S): N 115.327 115.327 120.600 -5.273 RESID 69 (S): HA 4.672 4.672 4.883 -0.211 RESID 69 (S): C 175.271 175.271 174.308 0.963 RESID 69 (S): CA 57.391 57.391 57.436 -0.045 RESID 69 (S): CB 62.943 62.943 65.314 -2.371 RESID 69 (S): H 8.743 8.743 9.066 -0.323 RESID 70 (E): N 129.533 129.533 125.601 3.932 RESID 70 (E): HA 4.055 4.055 4.010 0.045 RESID 70 (E): C 177.987 177.987 177.843 0.144 RESID 70 (E): CA 58.657 58.657 59.828 -1.171 RESID 70 (E): CB 29.161 29.161 29.701 -0.541 RESID 70 (E): H 9.744 9.744 9.143 0.601 RESID 71 (E): N 119.504 119.504 118.510 0.994 RESID 71 (E): HA 3.932 3.932 4.095 -0.163 RESID 71 (E): C 176.098 176.098 178.095 -1.997 RESID 71 (E): CA 57.939 57.939 57.914 0.025 RESID 71 (E): CB 28.561 28.561 28.821 -0.260 RESID 71 (E): H 8.999 8.999 8.166 0.833 RESID 72 (F): N 115.889 115.889 120.730 -4.841 RESID 72 (F): HA 4.529 4.529 4.512 0.017 RESID 72 (F): C 175.140 175.140 176.665 -1.525 RESID 72 (F): CA 55.493 55.493 58.013 -2.520 RESID 72 (F): CB 37.633 37.633 38.260 -0.627 RESID 72 (F): H 6.983 6.983 7.958 -0.975 RESID 73 (K): N 120.336 120.336 119.548 0.788 RESID 73 (K): HA 3.900 3.900 4.256 -0.356 RESID 73 (K): C 176.137 176.137 177.281 -1.144 RESID 73 (K): CA 58.442 58.442 58.612 -0.170 RESID 73 (K): CB 32.609 32.609 32.247 0.362 RESID 73 (K): H 7.501 7.501 7.918 -0.417 RESID 74 (E): N 115.890 115.890 118.280 -2.390 RESID 74 (E): HA 3.904 3.904 4.497 -0.593 RESID 74 (E): C 175.048 175.048 175.602 -0.554 RESID 74 (E): CA 57.117 57.117 55.577 1.540 RESID 74 (E): CB 27.154 27.154 29.594 -2.440 RESID 74 (E): H 8.745 8.745 8.399 0.346 RESID 75 (K): N 117.415 117.415 121.428 -4.013 RESID 75 (K): HA 4.612 4.612 4.516 0.096 RESID 75 (K): C 176.881 176.881 176.306 0.575 RESID 75 (K): CA 53.781 53.781 55.112 -1.331 RESID 75 (K): CB 34.664 34.664 33.773 0.891 RESID 75 (K): H 7.440 7.440 7.697 -0.257 RESID 76 (R): N 122.653 122.653 123.119 -0.466 RESID 76 (R): HA 4.347 4.347 4.320 0.027 RESID 76 (R): C 178.209 178.209 177.645 0.564 RESID 76 (R): CA 55.381 55.381 55.715 -0.334 RESID 76 (R): CB 30.540 30.540 30.303 0.237 RESID 76 (R): H 8.792 8.792 8.629 0.163 RESID 77 (T): HA 3.819 3.819 3.662 0.157 RESID 77 (T): C 175.434 175.434 176.519 -1.085 RESID 77 (T): CA 67.427 67.427 67.125 0.302 RESID 77 (T): CB 67.981 67.981 68.554 -0.573 RESID 78 (V): N 116.135 116.135 120.311 -4.176 RESID 78 (V): HA 3.607 3.607 3.869 -0.262 RESID 78 (V): C 177.854 177.854 177.296 0.558 RESID 78 (V): CA 65.341 65.341 65.686 -0.345 RESID 78 (V): CB 30.773 30.773 31.767 -0.994 RESID 78 (V): H 8.291 8.291 8.160 0.131 RESID 79 (Q): N 119.013 119.013 117.100 1.913 RESID 79 (Q): HA 4.107 4.107 4.126 -0.019 RESID 79 (Q): C 178.535 178.535 178.795 -0.260 RESID 79 (Q): CA 58.076 58.076 59.282 -1.206 RESID 79 (Q): CB 29.176 29.176 28.411 0.765 RESID 79 (Q): H 6.710 6.710 7.643 -0.933 RESID 80 (Q): N 119.825 119.825 120.153 -0.328 RESID 80 (Q): HA 3.954 3.954 4.108 -0.154 RESID 80 (Q): C 177.940 177.940 178.487 -0.547 RESID 80 (Q): CA 58.465 58.465 59.131 -0.666 RESID 80 (Q): CB 26.975 26.975 28.445 -1.470 RESID 80 (Q): H 7.939 7.939 8.439 -0.500 RESID 81 (H): N 116.655 116.655 118.878 -2.223 RESID 81 (H): HA 3.951 3.951 4.046 -0.095 RESID 81 (H): C 177.811 177.811 177.754 0.057 RESID 81 (H): CA 58.762 58.762 58.650 0.112 RESID 81 (H): CB 30.169 30.169 29.832 0.337 RESID 81 (H): H 8.306 8.306 8.111 0.195 RESID 82 (Q): N 119.582 119.582 118.660 0.922 RESID 82 (Q): HA 4.091 4.091 4.058 0.033 RESID 82 (Q): C 178.018 178.018 178.256 -0.238 RESID 82 (Q): CA 58.932 58.932 58.851 0.081 RESID 82 (Q): CB 27.469 27.469 27.985 -0.516 RESID 82 (Q): H 7.934 7.934 8.455 -0.521 RESID 83 (M): N 117.992 117.992 117.175 0.817 RESID 83 (M): HA 4.064 4.064 4.333 -0.269 RESID 83 (M): C 179.230 179.230 178.803 0.427 RESID 83 (M): CA 59.465 59.465 59.275 0.190 RESID 83 (M): CB 34.026 34.026 32.500 1.526 RESID 83 (M): H 7.928 7.928 7.883 0.045 RESID 84 (V): N 120.650 120.650 119.128 1.522 RESID 84 (V): HA 3.580 3.580 4.046 -0.466 RESID 84 (V): C 176.333 176.333 178.280 -1.947 RESID 84 (V): CA 66.895 66.895 65.806 1.089 RESID 84 (V): CB 31.189 31.189 30.714 0.475 RESID 84 (V): H 7.444 7.444 7.866 -0.422 RESID 85 (N): N 117.636 117.636 118.623 -0.987 RESID 85 (N): HA 4.060 4.060 4.418 -0.358 RESID 85 (N): C 178.004 178.004 177.500 0.504 RESID 85 (N): CA 56.797 56.797 56.807 -0.010 RESID 85 (N): CB 38.563 38.563 38.824 -0.261 RESID 85 (N): H 8.354 8.354 8.205 0.149 RESID 86 (Q): N 116.916 116.916 118.916 -2.000 RESID 86 (Q): HA 3.842 3.842 4.116 -0.274 RESID 86 (Q): C 178.163 178.163 177.666 0.497 RESID 86 (Q): CA 58.442 58.442 58.180 0.262 RESID 86 (Q): CB 27.820 27.820 28.587 -0.767 RESID 86 (Q): H 8.524 8.524 8.543 -0.019 RESID 87 (A): N 120.266 120.266 120.444 -0.178 RESID 87 (A): HA 3.984 3.984 4.159 -0.175 RESID 87 (A): C 178.159 178.159 178.524 -0.365 RESID 87 (A): CA 54.238 54.238 54.615 -0.377 RESID 87 (A): CB 18.578 18.578 19.085 -0.507 RESID 87 (A): H 7.484 7.484 7.764 -0.280 RESID 88 (L): N 113.307 113.307 111.983 1.324 RESID 88 (L): HA 4.354 4.354 4.786 -0.432 RESID 88 (L): C 177.310 177.310 177.611 -0.301 RESID 88 (L): CA 54.113 54.113 53.808 0.305 RESID 88 (L): CB 42.346 42.346 41.891 0.455 RESID 88 (L): H 7.196 7.196 7.424 -0.228 RESID 89 (K): N 120.127 120.127 123.057 -2.930 RESID 89 (K): HA 3.966 3.966 4.085 -0.119 RESID 89 (K): C 177.161 177.161 178.432 -1.271 RESID 89 (K): CA 59.402 59.402 60.341 -0.939 RESID 89 (K): CB 32.105 32.105 32.179 -0.074 RESID 89 (K): H 7.338 7.338 7.900 -0.562 RESID 90 (E): N 115.917 115.917 116.541 -0.624 RESID 90 (E): HA 4.092 4.092 4.258 -0.166 RESID 90 (E): C 176.879 176.879 177.764 -0.885 RESID 90 (E): CA 57.387 57.387 58.017 -0.631 RESID 90 (E): CB 28.809 28.809 29.618 -0.809 RESID 90 (E): H 8.240 8.240 8.468 -0.228 RESID 91 (E): N 118.001 118.001 119.147 -1.146 RESID 91 (E): HA 4.203 4.203 4.353 -0.150 RESID 91 (E): C 176.544 176.544 176.889 -0.345 RESID 91 (E): CA 56.723 56.723 57.285 -0.562 RESID 91 (E): CB 30.720 30.720 31.466 -0.746 RESID 91 (E): H 7.640 7.640 7.834 -0.194 RESID 92 (I): N 118.184 118.184 119.014 -0.830 RESID 92 (I): HA 4.092 4.092 4.425 -0.333 RESID 92 (I): C 175.564 175.564 174.658 0.906 RESID 92 (I): CA 59.988 59.988 60.177 -0.189 RESID 92 (I): CB 37.540 37.540 39.732 -2.192 RESID 92 (I): H 7.903 7.903 8.201 -0.298 RESID 93 (K): N 122.921 122.921 123.123 -0.202 RESID 93 (K): HA 4.089 4.089 4.394 -0.305 RESID 93 (K): C 177.055 177.055 177.271 -0.216 RESID 93 (K): CA 57.726 57.726 57.589 0.137 RESID 93 (K): CB 32.115 32.115 32.794 -0.679 RESID 93 (K): H 8.047 8.047 8.221 -0.174 RESID 94 (E): N 117.376 117.376 120.619 -3.243 RESID 94 (E): HA 4.295 4.295 4.529 -0.234 RESID 94 (E): C 175.931 175.931 175.949 -0.018 RESID 94 (E): CA 55.335 55.335 55.532 -0.197 RESID 94 (E): CB 29.133 29.133 27.749 1.384 RESID 94 (E): H 7.884 7.884 8.187 -0.303 RESID 95 (M): N 120.642 120.642 119.507 1.135 RESID 95 (M): HA 4.275 4.275 4.236 0.039 RESID 95 (M): C 176.100 176.100 177.349 -1.249 RESID 95 (M): CA 56.024 56.024 55.343 0.681 RESID 95 (M): CB 32.118 32.118 31.523 0.596 RESID 95 (M): H 8.080 8.080 7.866 0.214 RESID 96 (H): N 119.198 119.198 117.311 1.887 RESID 96 (H): HA 4.641 4.641 4.325 0.316 RESID 96 (H): C 175.568 175.568 176.679 -1.111 RESID 96 (H): CA 56.415 56.415 58.136 -1.721 RESID 96 (H): CB 30.204 30.204 28.814 1.390 RESID 96 (H): H 8.441 8.441 8.351 0.090 RESID 97 (G): N 107.376 107.376 106.379 0.997 RESID 97 (G): C 171.839 171.839 173.215 -1.376 RESID 97 (G): CA 45.353 45.353 44.800 0.553 RESID 97 (G): H 7.835 7.835 7.326 0.509 RESID 98 (L): N 117.924 117.924 122.342 -4.418 RESID 98 (L): HA 5.040 5.040 4.853 0.187 RESID 98 (L): C 176.180 176.180 176.042 0.138 RESID 98 (L): CA 53.515 53.515 54.021 -0.506 RESID 98 (L): CB 44.480 44.480 42.108 2.373 RESID 98 (L): H 7.678 7.678 7.317 0.361 RESID 99 (R): N 125.090 125.090 126.423 -1.333 RESID 99 (R): HA 4.374 4.374 4.314 0.060 RESID 99 (R): C 173.637 173.637 174.191 -0.554 RESID 99 (R): CA 54.832 54.832 55.630 -0.798 RESID 99 (R): CB 31.324 31.324 30.719 0.605 RESID 99 (R): H 8.672 8.672 8.670 0.002 RESID 100 (I): N 125.119 125.119 124.789 0.330 RESID 100 (I): HA 4.205 4.205 4.626 -0.421 RESID 100 (I): C 173.489 173.489 175.239 -1.750 RESID 100 (I): CA 60.909 60.909 59.281 1.629 RESID 100 (I): CB 39.953 39.953 40.697 -0.744 RESID 100 (I): H 8.063 8.063 8.179 -0.116 RESID 101 (F): N 125.171 125.171 125.985 -0.814 RESID 101 (F): HA 4.717 4.717 4.961 -0.244 RESID 101 (F): C 174.791 174.791 174.768 0.023 RESID 101 (F): CA 56.432 56.432 55.265 1.167 RESID 101 (F): CB 40.118 40.118 40.919 -0.801 RESID 101 (F): H 8.984 8.984 8.997 -0.013 RESID 102 (T): N 115.901 115.901 113.811 2.090 RESID 102 (T): HA 5.122 5.122 5.264 -0.142 RESID 102 (T): C 174.236 174.236 173.645 0.591 RESID 102 (T): CA 58.625 58.625 59.800 -1.175 RESID 102 (T): CB 69.201 69.201 71.164 -1.963 RESID 102 (T): H 8.503 8.503 8.350 0.153 RESID 103 (S): N 112.894 112.894 115.550 -2.656 RESID 103 (S): HA 4.650 4.650 4.635 0.016 RESID 103 (S): C 172.161 172.161 171.985 0.176 RESID 103 (S): CA 56.980 56.980 57.374 -0.395 RESID 103 (S): CB 65.058 65.058 65.210 -0.152 RESID 103 (S): H 8.271 8.271 8.048 0.223 RESID 104 (V): N 117.941 117.941 120.359 -2.418 RESID 104 (V): HA 4.655 4.655 4.614 0.041 RESID 104 (V): C 174.270 174.270 173.839 0.431 RESID 104 (V): CA 58.442 58.442 58.498 -0.056 RESID 104 (V): CB 32.695 32.695 35.754 -3.059 RESID 104 (V): H 8.219 8.219 8.379 -0.160 RESID 105 (P): HA 4.251 4.251 4.673 -0.422 RESID 105 (P): C 176.123 176.123 175.717 0.406 RESID 105 (P): CA 62.783 62.783 62.620 0.163 RESID 105 (P): CB 31.632 31.632 31.847 -0.215 RESID 106 (K): N 123.090 123.090 124.414 -1.324 RESID 106 (K): HA 4.135 4.135 4.518 -0.383 RESID 106 (K): C 175.457 175.457 175.647 -0.190 RESID 106 (K): CA 56.133 56.133 56.639 -0.506 RESID 106 (K): CB 32.573 32.573 33.823 -1.250 RESID 106 (K): H 8.446 8.446 8.487 -0.041 N HA C CA CB H RESID 29 (Q): 2.480 0.108 1.203 1.110 -0.304 -0.001 RESID 30 (T): 4.460 -0.246 -0.840 0.356 -1.033 1.022 RESID 31 (E): -2.165 -0.196 0.899 -0.024 -0.500 -0.037 RESID 32 (G): -0.774 ----- -0.561 0.361 ----- -0.068 RESID 33 (E): -2.274 -0.291 1.801 -0.441 0.029 -0.322 RESID 34 (L): 2.553 -0.196 -0.417 0.382 -0.219 0.837 RESID 35 (R): 1.424 -0.008 -0.380 -0.193 -0.080 0.561 RESID 36 (V): -0.364 -0.474 -0.746 0.108 -0.302 -0.315 RESID 37 (T): -1.545 0.347 -2.277 1.211 -0.379 -0.419 RESID 38 (Q): 0.440 -0.344 -0.234 0.637 -0.474 -0.461 RESID 39 (I): -0.172 -0.418 0.232 0.963 0.033 0.347 RESID 40 (L): -3.681 -0.042 -1.101 -0.901 0.442 -0.542 RESID 41 (K): 1.924 -0.257 0.406 -0.669 -0.214 0.742 RESID 42 (E): -1.330 -0.299 -0.107 -0.031 -0.639 -0.084 RESID 43 (K): -1.031 -0.026 -1.862 -0.972 -0.164 -0.499 RESID 44 (F): 2.064 -0.314 -0.226 0.738 -1.444 0.032 RESID 45 (P): ----- 0.056 0.983 -0.248 -0.272 ----- RESID 46 (R): -1.606 0.088 -0.089 -1.697 -0.577 0.252 RESID 47 (A): 3.186 -0.115 -0.294 0.654 -1.497 0.190 RESID 48 (T): -0.115 -0.106 0.877 -0.876 -1.885 -0.095 RESID 49 (A): -2.017 -0.333 0.279 1.578 -0.138 -0.063 RESID 50 (I): 4.409 -0.669 -0.319 0.759 1.518 -0.225 RESID 51 (K): 3.977 -0.234 0.181 0.508 -0.392 0.450 RESID 52 (V): 7.027 -0.218 -1.049 0.081 -1.383 0.012 RESID 53 (T): 0.429 -0.048 0.536 -0.837 0.106 -0.075 RESID 54 (D): 2.373 0.064 0.126 0.031 -1.805 2.596 RESID 55 (I): 4.800 0.182 0.288 0.969 -1.841 -0.089 RESID 56 (S): 1.539 -0.080 -0.058 -0.484 1.176 0.984 RESID 57 (G): 0.383 ----- 0.309 0.096 ----- 0.126 RESID 58 (G): -0.252 ----- 0.933 0.330 ----- -0.297 RESID 59 (C): -3.422 -0.196 0.227 -0.780 -3.306 -0.663 RESID 60 (G): 3.595 ----- -1.823 -0.582 ----- 1.032 RESID 61 (A): -0.513 -0.250 0.760 -0.125 -0.735 -0.431 RESID 62 (M): -4.076 0.257 -0.441 -0.186 2.425 -0.454 RESID 63 (Y): -3.349 0.026 -0.010 0.106 -0.972 -0.932 RESID 64 (E): 0.133 0.297 0.060 -0.031 0.148 0.437 RESID 65 (I): 1.272 -0.260 -0.681 -0.674 -1.558 0.234 RESID 66 (K): -1.084 0.314 0.614 -0.815 -1.743 0.371 RESID 67 (I): -2.975 -0.353 -1.857 -0.023 -0.449 -0.908 RESID 68 (E): 4.633 0.074 1.232 -2.633 -0.670 -0.001 RESID 69 (S): -5.273 -0.211 0.963 -0.045 -2.371 -0.323 RESID 70 (E): 3.932 0.045 0.144 -1.171 -0.541 0.601 RESID 71 (E): 0.994 -0.163 -1.997 0.025 -0.260 0.833 RESID 72 (F): -4.841 0.017 -1.525 -2.520 -0.627 -0.975 RESID 73 (K): 0.788 -0.356 -1.144 -0.170 0.362 -0.417 RESID 74 (E): -2.390 -0.593 -0.554 1.540 -2.440 0.346 RESID 75 (K): -4.013 0.096 0.575 -1.331 0.891 -0.257 RESID 76 (R): -0.466 0.027 0.564 -0.334 0.237 0.163 RESID 77 (T): ----- 0.157 -1.085 0.302 -0.573 ----- RESID 78 (V): -4.176 -0.262 0.558 -0.345 -0.994 0.131 RESID 79 (Q): 1.913 -0.019 -0.260 -1.206 0.765 -0.933 RESID 80 (Q): -0.328 -0.154 -0.547 -0.666 -1.470 -0.500 RESID 81 (H): -2.223 -0.095 0.057 0.112 0.337 0.195 RESID 82 (Q): 0.922 0.033 -0.238 0.081 -0.516 -0.521 RESID 83 (M): 0.817 -0.269 0.427 0.190 1.526 0.045 RESID 84 (V): 1.522 -0.466 -1.947 1.089 0.475 -0.422 RESID 85 (N): -0.987 -0.358 0.504 -0.010 -0.261 0.149 RESID 86 (Q): -2.000 -0.274 0.497 0.262 -0.767 -0.019 RESID 87 (A): -0.178 -0.175 -0.365 -0.377 -0.507 -0.280 RESID 88 (L): 1.324 -0.432 -0.301 0.305 0.455 -0.228 RESID 89 (K): -2.930 -0.119 -1.271 -0.939 -0.074 -0.562 RESID 90 (E): -0.624 -0.166 -0.885 -0.631 -0.809 -0.228 RESID 91 (E): -1.146 -0.150 -0.345 -0.562 -0.746 -0.194 RESID 92 (I): -0.830 -0.333 0.906 -0.189 -2.192 -0.298 RESID 93 (K): -0.202 -0.305 -0.216 0.137 -0.679 -0.174 RESID 94 (E): -3.243 -0.234 -0.018 -0.197 1.384 -0.303 RESID 95 (M): 1.135 0.039 -1.249 0.681 0.596 0.214 RESID 96 (H): 1.887 0.316 -1.111 -1.721 1.390 0.090 RESID 97 (G): 0.997 ----- -1.376 0.553 ----- 0.509 RESID 98 (L): -4.418 0.187 0.138 -0.506 2.373 0.361 RESID 99 (R): -1.333 0.060 -0.554 -0.798 0.605 0.002 RESID 100 (I): 0.330 -0.421 -1.750 1.629 -0.744 -0.116 RESID 101 (F): -0.814 -0.244 0.023 1.167 -0.801 -0.013 RESID 102 (T): 2.090 -0.142 0.591 -1.175 -1.963 0.153 RESID 103 (S): -2.656 0.016 0.176 -0.395 -0.152 0.223 RESID 104 (V): -2.418 0.041 0.431 -0.056 -3.059 -0.160 RESID 105 (P): ----- -0.422 0.406 0.163 -0.215 ----- RESID 106 (K): -1.324 -0.383 -0.190 -0.506 -1.250 -0.041 DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 75 Average Difference: 0.131 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 84 Average Difference: 0.118 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 79 Average Difference: 0.182 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 79 Average Difference: 0.137 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 74 Average Difference: 0.430 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 75 Average Difference: -0.004 +/- 0.539 ppm