For BMRB entry 25693: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.062 2.271 RESID 2 (G): CA 52.881 52.881 45.035 7.846 RESID 3 (S): N 119.606 119.606 116.335 3.271 RESID 3 (S): C 171.619 171.619 174.266 -2.647 RESID 3 (S): CA 62.684 62.684 58.887 3.797 RESID 3 (S): CB 62.684 62.684 63.937 -1.253 RESID 3 (S): H 8.031 8.031 8.156 -0.125 RESID 4 (E): N 122.937 122.937 122.846 0.091 RESID 4 (E): C 178.452 178.452 175.286 3.166 RESID 4 (E): CA 57.387 57.387 56.581 0.806 RESID 4 (E): CB 30.575 30.575 29.533 1.042 RESID 4 (E): H 7.979 7.979 7.976 0.003 RESID 5 (V): N 120.522 120.522 126.368 -5.846 RESID 5 (V): HA 4.269 4.269 4.285 -0.016 RESID 5 (V): CA 62.840 62.840 62.527 0.313 RESID 5 (V): CB 33.194 33.194 33.440 -0.246 RESID 5 (V): H 8.185 8.185 8.120 0.065 RESID 6 (S): N 119.109 119.109 119.689 -0.580 RESID 6 (S): HA 4.560 4.560 4.608 -0.048 RESID 6 (S): CA 58.826 58.826 58.816 0.009 RESID 6 (S): CB 64.865 64.865 63.786 1.079 RESID 6 (S): H 8.340 8.340 8.282 0.058 RESID 7 (D): N 122.786 122.786 122.830 -0.044 RESID 7 (D): HA 4.706 4.706 4.724 -0.018 RESID 7 (D): C 177.572 177.572 175.125 2.447 RESID 7 (D): CA 54.936 54.936 54.512 0.424 RESID 7 (D): CB 41.984 41.984 41.378 0.606 RESID 7 (D): H 8.347 8.347 8.076 0.271 RESID 8 (K): N 119.939 119.939 123.331 -3.392 RESID 8 (K): HA 4.407 4.407 4.468 -0.061 RESID 8 (K): C 178.323 178.323 175.482 2.841 RESID 8 (K): CA 56.844 56.844 55.161 1.683 RESID 8 (K): CB 31.076 31.076 34.924 -3.848 RESID 8 (K): H 8.060 8.060 8.380 -0.320 RESID 9 (R): N 121.813 121.813 122.069 -0.256 RESID 9 (R): HA 4.469 4.469 4.363 0.106 RESID 9 (R): C 178.148 178.148 176.391 1.757 RESID 9 (R): CA 56.779 56.779 55.453 1.326 RESID 9 (R): CB 31.062 31.062 29.497 1.565 RESID 9 (R): H 8.352 8.352 8.600 -0.248 RESID 10 (T): N 116.680 116.680 117.579 -0.899 RESID 10 (T): HA 4.487 4.487 4.321 0.166 RESID 10 (T): CA 59.286 59.286 62.385 -3.099 RESID 10 (T): CB 64.412 64.412 67.829 -3.417 RESID 10 (T): H 8.263 8.263 8.419 -0.156 RESID 11 (C): N 124.443 124.443 124.060 0.383 RESID 11 (C): HA 6.292 6.292 4.676 1.616 RESID 11 (C): C 169.873 169.873 174.087 -4.214 RESID 11 (C): CA 55.610 55.610 57.907 -2.296 RESID 11 (C): CB 44.241 44.241 31.307 12.934 RESID 11 (C): H 8.166 8.166 7.961 0.205 RESID 12 (V): N 118.379 118.379 121.140 -2.761 RESID 12 (V): HA 4.713 4.713 4.558 0.155 RESID 12 (V): CA 60.970 60.970 61.380 -0.410 RESID 12 (V): CB 35.720 35.720 33.387 2.333 RESID 12 (V): H 9.190 9.190 8.809 0.381 RESID 13 (S): N 118.231 118.231 120.465 -2.234 RESID 13 (S): HA 5.457 5.457 5.182 0.275 RESID 13 (S): CA 57.815 57.815 56.884 0.931 RESID 13 (S): CB 66.744 66.744 65.569 1.175 RESID 13 (S): H 8.477 8.477 8.277 0.200 RESID 14 (L): N 125.590 125.590 123.061 2.529 RESID 14 (L): HA 4.816 4.816 4.849 -0.033 RESID 14 (L): C 176.497 176.497 175.621 0.876 RESID 14 (L): CA 55.068 55.068 54.131 0.937 RESID 14 (L): CB 45.750 45.750 46.514 -0.764 RESID 14 (L): H 9.031 9.031 8.873 0.158 RESID 15 (T): N 121.083 121.083 114.253 6.830 RESID 15 (T): HA 4.870 4.870 4.621 0.249 RESID 15 (T): C 171.445 171.445 173.653 -2.208 RESID 15 (T): CA 62.607 62.607 61.190 1.417 RESID 15 (T): CB 70.127 70.127 69.175 0.952 RESID 15 (T): H 8.684 8.684 8.393 0.291 RESID 16 (T): N 117.142 117.142 119.535 -2.393 RESID 16 (T): HA 4.724 4.724 4.409 0.315 RESID 16 (T): CA 61.091 61.091 61.540 -0.449 RESID 16 (T): CB 71.260 71.260 69.771 1.489 RESID 16 (T): H 8.114 8.114 8.156 -0.042 RESID 17 (Q): N 119.423 119.423 119.763 -0.340 RESID 17 (Q): HA 4.497 4.497 4.043 0.454 RESID 17 (Q): CA 56.561 56.561 57.244 -0.683 RESID 17 (Q): CB 29.844 29.844 28.855 0.989 RESID 17 (Q): H 8.260 8.260 8.545 -0.285 RESID 18 (R): N 119.630 119.630 115.309 4.321 RESID 18 (R): HA 4.507 4.507 4.594 -0.087 RESID 18 (R): C 177.434 177.434 174.757 2.677 RESID 18 (R): CA 57.111 57.111 55.821 1.290 RESID 18 (R): CB 30.895 30.895 31.120 -0.225 RESID 18 (R): H 8.190 8.190 8.455 -0.265 RESID 19 (L): N 125.797 125.797 123.175 2.622 RESID 19 (L): CA 52.241 52.241 51.652 0.589 RESID 19 (L): CB 43.403 43.403 42.107 1.296 RESID 19 (L): H 8.674 8.674 7.836 0.838 RESID 20 (P): HA 4.788 4.788 4.500 0.288 RESID 20 (P): C 177.352 177.352 175.722 1.630 RESID 20 (P): CA 63.146 63.146 63.180 -0.034 RESID 20 (P): CB 29.492 29.492 32.015 -2.523 RESID 21 (V): N 119.308 119.308 118.379 0.929 RESID 21 (V): HA 4.138 4.138 4.409 -0.271 RESID 21 (V): CA 61.308 61.308 60.263 1.045 RESID 21 (V): CB 34.628 34.628 33.824 0.804 RESID 21 (V): H 7.850 7.850 7.791 0.059 RESID 22 (S): N 121.709 121.709 116.807 4.902 RESID 22 (S): HA 4.589 4.589 4.367 0.222 RESID 22 (S): C 170.922 170.922 174.375 -3.453 RESID 22 (S): CA 59.316 59.316 60.406 -1.090 RESID 22 (S): CB 64.576 64.576 63.642 0.934 RESID 22 (S): H 8.671 8.671 8.480 0.191 RESID 23 (R): N 120.473 120.473 119.183 1.290 RESID 23 (R): HA 4.579 4.579 4.440 0.139 RESID 23 (R): C 171.215 171.215 174.042 -2.827 RESID 23 (R): CA 55.396 55.396 54.945 0.451 RESID 23 (R): CB 32.391 32.391 32.192 0.199 RESID 23 (R): H 7.828 7.828 7.713 0.115 RESID 24 (I): N 120.563 120.563 124.293 -3.730 RESID 24 (I): HA 4.435 4.435 4.552 -0.117 RESID 24 (I): C 176.100 176.100 176.188 -0.088 RESID 24 (I): CA 62.503 62.503 60.513 1.990 RESID 24 (I): CB 39.509 39.509 36.348 3.161 RESID 24 (I): H 8.085 8.085 8.274 -0.189 RESID 25 (K): N 127.474 127.474 127.013 0.461 RESID 25 (K): HA 4.771 4.771 4.642 0.129 RESID 25 (K): C 173.336 173.336 174.910 -1.574 RESID 25 (K): CA 55.120 55.120 54.405 0.715 RESID 25 (K): CB 35.825 35.825 35.133 0.692 RESID 25 (K): H 8.526 8.526 7.824 0.702 RESID 26 (T): N 114.644 114.644 112.270 2.374 RESID 26 (T): HA 5.512 5.512 5.437 0.075 RESID 26 (T): C 169.422 169.422 173.712 -4.290 RESID 26 (T): CA 60.264 60.264 59.631 0.633 RESID 26 (T): CB 72.098 72.098 70.604 1.494 RESID 26 (T): H 7.998 7.998 7.970 0.028 RESID 27 (Y): N 122.745 122.745 125.004 -2.259 RESID 27 (Y): HA 4.877 4.877 4.629 0.248 RESID 27 (Y): CA 57.331 57.331 57.521 -0.190 RESID 27 (Y): CB 42.601 42.601 40.956 1.645 RESID 27 (Y): H 8.848 8.848 8.662 0.186 RESID 28 (T): N 117.167 117.167 120.720 -3.553 RESID 28 (T): HA 5.005 5.005 5.378 -0.373 RESID 28 (T): C 169.027 169.027 173.857 -4.830 RESID 28 (T): CA 61.921 61.921 61.533 0.388 RESID 28 (T): CB 70.988 70.988 69.789 1.199 RESID 28 (T): H 8.532 8.532 8.661 -0.129 RESID 29 (I): N 124.474 124.474 127.902 -3.428 RESID 29 (I): HA 4.352 4.352 4.463 -0.111 RESID 29 (I): C 171.747 171.747 175.281 -3.534 RESID 29 (I): CA 60.205 60.205 60.275 -0.070 RESID 29 (I): CB 42.025 42.025 40.230 1.795 RESID 29 (I): H 8.782 8.782 9.044 -0.262 RESID 30 (T): N 120.157 120.157 117.906 2.251 RESID 30 (T): HA 5.143 5.143 5.401 -0.258 RESID 30 (T): C 170.054 170.054 173.875 -3.821 RESID 30 (T): CA 60.664 60.664 60.125 0.539 RESID 30 (T): CB 71.397 71.397 69.254 2.143 RESID 30 (T): H 8.475 8.475 8.553 -0.078 RESID 31 (E): N 126.425 126.425 124.047 2.378 RESID 31 (E): HA 4.651 4.651 4.637 0.014 RESID 31 (E): C 176.004 176.004 176.584 -0.580 RESID 31 (E): CA 55.212 55.212 55.444 -0.232 RESID 31 (E): CB 31.637 31.637 30.939 0.698 RESID 31 (E): H 8.589 8.589 8.590 -0.001 RESID 32 (G): N 116.534 116.534 114.185 2.349 RESID 32 (G): CA 47.692 47.692 46.888 0.805 RESID 32 (G): H 8.996 8.996 8.812 0.184 RESID 33 (S): HA 4.452 4.452 4.694 -0.242 RESID 33 (S): C 173.267 173.267 173.111 0.156 RESID 33 (S): CA 59.715 59.715 57.938 1.778 RESID 33 (S): CB 59.715 59.715 63.625 -3.910 RESID 34 (L): N 116.305 116.305 124.492 -8.187 RESID 34 (L): HA 4.661 4.661 4.753 -0.092 RESID 34 (L): C 173.314 173.314 174.513 -1.199 RESID 34 (L): CA 55.304 55.304 54.124 1.180 RESID 34 (L): CB 44.132 44.132 43.996 0.136 RESID 34 (L): H 8.425 8.425 8.043 0.382 RESID 35 (R): N 127.474 127.474 125.161 2.313 RESID 35 (R): HA 5.191 5.191 5.644 -0.453 RESID 35 (R): C 175.720 175.720 174.948 0.772 RESID 35 (R): CA 55.304 55.304 54.412 0.892 RESID 35 (R): CB 32.808 32.808 33.237 -0.429 RESID 35 (R): H 8.560 8.560 9.297 -0.737 RESID 36 (C): N 122.335 122.335 120.857 1.478 RESID 36 (C): HA 5.849 5.849 5.498 0.351 RESID 36 (C): CA 55.839 55.839 57.511 -1.673 RESID 36 (C): CB 50.065 50.065 31.362 18.703 RESID 36 (C): H 9.179 9.179 9.138 0.041 RESID 37 (V): N 122.327 122.327 126.573 -4.246 RESID 37 (V): HA 4.753 4.753 5.068 -0.315 RESID 37 (V): CA 61.106 61.106 61.001 0.105 RESID 37 (V): CB 35.159 35.159 34.696 0.463 RESID 37 (V): H 9.308 9.308 9.096 0.212 RESID 38 (I): N 126.295 126.295 126.657 -0.362 RESID 38 (I): HA 4.848 4.848 5.235 -0.387 RESID 38 (I): CA 60.480 60.480 59.813 0.667 RESID 38 (I): CB 40.891 40.891 40.242 0.649 RESID 38 (I): H 9.014 9.014 8.923 0.091 RESID 39 (F): N 124.882 124.882 127.106 -2.224 RESID 39 (F): HA 5.307 5.307 5.394 -0.087 RESID 39 (F): C 174.855 174.855 175.801 -0.946 RESID 39 (F): CA 56.498 56.498 56.318 0.180 RESID 39 (F): CB 41.507 41.507 40.492 1.015 RESID 39 (F): H 9.700 9.700 9.398 0.302 RESID 40 (I): N 124.722 124.722 126.659 -1.937 RESID 40 (I): HA 4.722 4.722 4.458 0.264 RESID 40 (I): C 173.603 173.603 175.081 -1.478 RESID 40 (I): CA 61.736 61.736 61.074 0.662 RESID 40 (I): CB 38.911 38.911 38.450 0.461 RESID 40 (I): H 9.313 9.313 9.130 0.183 RESID 41 (T): N 116.571 116.571 119.574 -3.003 RESID 41 (T): HA 4.988 4.988 4.809 0.179 RESID 41 (T): C 171.363 171.363 174.938 -3.575 RESID 41 (T): CA 59.776 59.776 59.631 0.145 RESID 41 (T): CB 72.930 72.930 71.935 0.995 RESID 41 (T): H 8.593 8.593 8.953 -0.360 RESID 42 (K): N 116.228 116.228 120.412 -4.184 RESID 42 (K): HA 4.407 4.407 4.342 0.065 RESID 42 (K): CA 59.500 59.500 57.982 1.518 RESID 42 (K): CB 33.333 33.333 31.731 1.602 RESID 42 (K): H 8.597 8.597 8.857 -0.260 RESID 43 (R): N 113.916 113.916 116.664 -2.748 RESID 43 (R): HA 4.651 4.651 4.882 -0.231 RESID 43 (R): C 176.160 176.160 174.958 1.202 RESID 43 (R): CA 55.212 55.212 55.325 -0.113 RESID 43 (R): CB 31.550 31.550 32.193 -0.643 RESID 43 (R): H 7.753 7.753 7.431 0.322 RESID 44 (G): N 107.712 107.712 106.074 1.638 RESID 44 (G): C 163.798 163.798 172.129 -8.331 RESID 44 (G): CA 46.122 46.122 45.780 0.342 RESID 44 (G): H 7.498 7.498 7.498 -0.000 RESID 45 (L): N 120.948 120.948 120.234 0.714 RESID 45 (L): HA 5.531 5.531 5.333 0.198 RESID 45 (L): C 175.801 175.801 174.875 0.926 RESID 45 (L): CA 54.201 54.201 53.943 0.258 RESID 45 (L): CB 47.446 47.446 47.049 0.397 RESID 45 (L): H 8.374 8.374 9.193 -0.819 RESID 46 (K): N 124.968 124.968 124.280 0.688 RESID 46 (K): HA 5.333 5.333 4.907 0.426 RESID 46 (K): C 171.169 171.169 174.338 -3.169 RESID 46 (K): CA 55.855 55.855 55.304 0.551 RESID 46 (K): CB 36.746 36.746 35.876 0.870 RESID 46 (K): H 9.115 9.115 8.857 0.258 RESID 47 (V): N 126.006 126.006 127.185 -1.179 RESID 47 (V): HA 5.253 5.253 4.871 0.382 RESID 47 (V): C 173.892 173.892 173.144 0.748 RESID 47 (V): CA 60.940 60.940 60.210 0.730 RESID 47 (V): CB 34.851 34.851 34.203 0.648 RESID 47 (V): H 9.221 9.221 8.839 0.382 RESID 48 (C): N 123.279 123.279 128.982 -5.703 RESID 48 (C): HA 6.040 6.040 4.946 1.094 RESID 48 (C): C 172.554 172.554 173.921 -1.367 RESID 48 (C): CA 55.181 55.181 57.907 -2.726 RESID 48 (C): CB 48.662 48.662 27.397 21.265 RESID 48 (C): H 9.201 9.201 9.189 0.012 RESID 49 (C): N 119.872 119.872 128.102 -8.230 RESID 49 (C): HA 5.679 5.679 4.925 0.754 RESID 49 (C): CA 56.214 56.214 59.210 -2.996 RESID 49 (C): CB 48.015 48.015 28.310 19.705 RESID 49 (C): H 9.117 9.117 9.063 0.054 RESID 50 (D): N 123.093 123.093 123.220 -0.127 RESID 50 (D): HA 5.162 5.162 5.194 -0.032 RESID 50 (D): CA 52.869 52.869 51.311 1.558 RESID 50 (D): CB 42.838 42.838 43.947 -1.109 RESID 50 (D): H 8.837 8.837 9.323 -0.486 RESID 51 (P): HA 4.725 4.725 4.718 0.007 RESID 51 (P): C 178.489 178.489 176.176 2.313 RESID 51 (P): CA 63.575 63.575 63.225 0.350 RESID 51 (P): CB 32.550 32.550 31.513 1.037 RESID 52 (Q): N 120.594 120.594 113.451 7.143 RESID 52 (Q): HA 4.368 4.368 4.660 -0.292 RESID 52 (Q): C 175.779 175.779 174.735 1.044 RESID 52 (Q): CA 56.155 56.155 56.624 -0.470 RESID 52 (Q): CB 30.069 30.069 26.241 3.828 RESID 52 (Q): H 8.504 8.504 8.340 0.164 RESID 53 (A): N 124.936 124.936 124.864 0.072 RESID 53 (A): HA 4.342 4.342 4.614 -0.272 RESID 53 (A): CA 53.214 53.214 53.365 -0.151 RESID 53 (A): CB 19.978 19.978 20.866 -0.888 RESID 53 (A): H 8.290 8.290 9.615 -1.325 RESID 54 (T): N 112.200 112.200 112.704 -0.504 RESID 54 (T): HA 4.318 4.318 4.510 -0.192 RESID 54 (T): CA 62.594 62.594 61.263 1.331 RESID 54 (T): CB 70.341 70.341 68.844 1.497 RESID 54 (T): H 8.011 8.011 9.356 -1.345 RESID 55 (W): N 122.937 122.937 123.764 -0.827 RESID 55 (W): HA 4.803 4.803 4.699 0.104 RESID 55 (W): C 176.602 176.602 176.369 0.233 RESID 55 (W): CA 57.651 57.651 57.312 0.339 RESID 55 (W): CB 30.105 30.105 28.043 2.062 RESID 55 (W): H 7.979 7.979 7.587 0.392 RESID 56 (V): N 121.829 121.829 121.072 0.757 RESID 56 (V): HA 4.031 4.031 4.598 -0.567 RESID 56 (V): C 175.779 175.779 175.642 0.137 RESID 56 (V): CA 63.060 63.060 59.677 3.383 RESID 56 (V): CB 33.012 33.012 34.282 -1.270 RESID 56 (V): H 7.817 7.817 7.786 0.031 RESID 57 (R): N 123.817 123.817 126.199 -2.382 RESID 57 (R): HA 4.305 4.305 4.696 -0.391 RESID 57 (R): C 176.484 176.484 175.271 1.213 RESID 57 (R): CA 56.741 56.741 56.119 0.622 RESID 57 (R): CB 31.502 31.502 30.098 1.404 RESID 57 (R): H 8.087 8.087 8.724 -0.637 RESID 58 (D): N 121.452 121.452 123.073 -1.621 RESID 58 (D): HA 4.717 4.717 4.623 0.094 RESID 58 (D): C 177.508 177.508 176.726 0.782 RESID 58 (D): CA 54.966 54.966 53.606 1.360 RESID 58 (D): CB 42.021 42.021 41.582 0.439 RESID 58 (D): H 8.240 8.240 8.092 0.148 RESID 59 (V): N 120.104 120.104 117.359 2.745 RESID 59 (V): HA 4.167 4.167 3.664 0.503 RESID 59 (V): C 177.636 177.636 175.432 2.204 RESID 59 (V): CA 63.146 63.146 64.242 -1.096 RESID 59 (V): CB 33.377 33.377 31.810 1.567 RESID 59 (V): H 8.059 8.059 8.566 -0.507 RESID 60 (V): N 123.394 123.394 119.523 3.871 RESID 60 (V): HA 4.143 4.143 3.697 0.446 RESID 60 (V): C 177.956 177.956 175.159 2.797 RESID 60 (V): CA 63.452 63.452 63.369 0.083 RESID 60 (V): CB 33.012 33.012 29.645 3.367 RESID 60 (V): H 8.115 8.115 8.122 -0.007 RESID 61 (R): N 124.402 124.402 125.386 -0.984 RESID 61 (R): HA 4.633 4.633 4.498 0.135 RESID 61 (R): C 177.786 177.786 175.691 2.095 RESID 61 (R): CA 56.713 56.713 55.333 1.380 RESID 61 (R): CB 31.306 31.306 30.457 0.849 RESID 61 (R): H 8.350 8.350 8.128 0.222 RESID 62 (S): N 121.629 121.629 120.134 1.495 RESID 62 (S): HA 4.579 4.579 4.412 0.167 RESID 62 (S): C 177.687 177.687 174.490 3.197 RESID 62 (S): CA 56.270 56.270 58.092 -1.822 RESID 62 (S): CB 70.537 70.537 63.820 6.717 RESID 62 (S): H 8.253 8.253 8.550 -0.297 RESID 63 (M): N 121.452 121.452 126.522 -5.070 RESID 63 (M): HA 4.706 4.706 4.184 0.522 RESID 63 (M): C 177.252 177.252 175.718 1.534 RESID 63 (M): CA 54.861 54.861 55.888 -1.026 RESID 63 (M): CB 31.514 31.514 33.065 -1.551 RESID 63 (M): H 8.245 8.245 8.442 -0.197 RESID 64 (D): N 120.811 120.811 125.891 -5.080 RESID 64 (D): C 177.786 177.786 175.900 1.886 RESID 64 (D): CA 56.468 56.468 54.196 2.272 RESID 64 (D): CB 33.377 33.377 42.131 -8.754 RESID 64 (D): H 8.251 8.251 8.303 -0.052 RESID 65 (R): N 120.563 120.563 126.085 -5.522 RESID 65 (R): HA 4.469 4.469 4.166 0.303 RESID 65 (R): C 179.397 179.397 176.342 3.055 RESID 65 (R): CA 57.080 57.080 56.284 0.796 RESID 65 (R): CB 33.510 33.510 29.723 3.788 RESID 65 (R): H 8.145 8.145 8.421 -0.276 N HA C CA CB H RESID 3 (S): 3.271 ----- -2.647 3.797 -1.253 -0.125 RESID 4 (E): 0.091 ----- 3.166 0.806 1.042 0.003 RESID 5 (V): -5.846 -0.016 ----- 0.313 -0.246 0.065 RESID 6 (S): -0.580 -0.048 ----- 0.009 1.079 0.058 RESID 7 (D): -0.044 -0.018 2.447 0.424 0.606 0.271 RESID 8 (K): -3.392 -0.061 2.841 1.683 -3.848 -0.320 RESID 9 (R): -0.256 0.106 1.757 1.326 1.565 -0.248 RESID 10 (T): -0.899 0.166 ----- -3.099 -3.417 -0.156 RESID 11 (C): 0.383 1.616 -4.214 -2.296 12.934 0.205 RESID 12 (V): -2.761 0.155 ----- -0.410 2.333 0.381 RESID 13 (S): -2.234 0.275 ----- 0.931 1.175 0.200 RESID 14 (L): 2.529 -0.033 0.876 0.937 -0.764 0.158 RESID 15 (T): 6.830 0.249 -2.208 1.417 0.952 0.291 RESID 16 (T): -2.393 0.315 ----- -0.449 1.489 -0.042 RESID 17 (Q): -0.340 0.454 ----- -0.683 0.989 -0.285 RESID 18 (R): 4.321 -0.087 2.677 1.290 -0.225 -0.265 RESID 19 (L): 2.622 ----- ----- 0.589 1.296 0.838 RESID 20 (P): ----- 0.288 1.630 -0.034 -2.523 ----- RESID 21 (V): 0.929 -0.271 ----- 1.045 0.804 0.059 RESID 22 (S): 4.902 0.222 -3.453 -1.090 0.934 0.191 RESID 23 (R): 1.290 0.139 -2.827 0.451 0.199 0.115 RESID 24 (I): -3.730 -0.117 -0.088 1.990 3.161 -0.189 RESID 25 (K): 0.461 0.129 -1.574 0.715 0.692 0.702 RESID 26 (T): 2.374 0.075 -4.290 0.633 1.494 0.028 RESID 27 (Y): -2.259 0.248 ----- -0.190 1.645 0.186 RESID 28 (T): -3.553 -0.373 -4.830 0.388 1.199 -0.129 RESID 29 (I): -3.428 -0.111 -3.534 -0.070 1.795 -0.262 RESID 30 (T): 2.251 -0.258 -3.821 0.539 2.143 -0.078 RESID 31 (E): 2.378 0.014 -0.580 -0.232 0.698 -0.001 RESID 32 (G): 2.349 ----- ----- 0.805 ----- 0.184 RESID 33 (S): ----- -0.242 0.156 1.778 -3.910 ----- RESID 34 (L): -8.187 -0.092 -1.199 1.180 0.136 0.382 RESID 35 (R): 2.313 -0.453 0.772 0.892 -0.429 -0.737 RESID 36 (C): 1.478 0.351 ----- -1.673 18.703 0.041 RESID 37 (V): -4.246 -0.315 ----- 0.105 0.463 0.212 RESID 38 (I): -0.362 -0.387 ----- 0.667 0.649 0.091 RESID 39 (F): -2.224 -0.087 -0.946 0.180 1.015 0.302 RESID 40 (I): -1.937 0.264 -1.478 0.662 0.461 0.183 RESID 41 (T): -3.003 0.179 -3.575 0.145 0.995 -0.360 RESID 42 (K): -4.184 0.065 ----- 1.518 1.602 -0.260 RESID 43 (R): -2.748 -0.231 1.202 -0.113 -0.643 0.322 RESID 44 (G): 1.638 ----- -8.331 0.342 ----- -0.000 RESID 45 (L): 0.714 0.198 0.926 0.258 0.397 -0.819 RESID 46 (K): 0.688 0.426 -3.169 0.551 0.870 0.258 RESID 47 (V): -1.179 0.382 0.748 0.730 0.648 0.382 RESID 48 (C): -5.703 1.094 -1.367 -2.726 21.265 0.012 RESID 49 (C): -8.230 0.754 ----- -2.996 19.705 0.054 RESID 50 (D): -0.127 -0.032 ----- 1.558 -1.109 -0.486 RESID 51 (P): ----- 0.007 2.313 0.350 1.037 ----- RESID 52 (Q): 7.143 -0.292 1.044 -0.470 3.828 0.164 RESID 53 (A): 0.072 -0.272 ----- -0.151 -0.888 -1.325 RESID 54 (T): -0.504 -0.192 ----- 1.331 1.497 -1.345 RESID 55 (W): -0.827 0.104 0.233 0.339 2.062 0.392 RESID 56 (V): 0.757 -0.567 0.137 3.383 -1.270 0.031 RESID 57 (R): -2.382 -0.391 1.213 0.622 1.404 -0.637 RESID 58 (D): -1.621 0.094 0.782 1.360 0.439 0.148 RESID 59 (V): 2.745 0.503 2.204 -1.096 1.567 -0.507 RESID 60 (V): 3.871 0.446 2.797 0.083 3.367 -0.007 RESID 61 (R): -0.984 0.135 2.095 1.380 0.849 0.222 RESID 62 (S): 1.495 0.167 3.197 -1.822 6.717 -0.297 RESID 63 (M): -5.070 0.522 1.534 -1.026 -1.551 -0.197 RESID 64 (D): -5.080 ----- 1.886 2.272 -8.754 -0.052 RESID 65 (R): -5.522 0.303 3.055 0.796 3.788 -0.276 DATA CS_STAT_INFO N RMS: 3.307 ppm Count: 60 Average Difference: 0.599 +/- 3.280 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 61 Average Difference: -0.107 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 2.656 ppm Count: 45 Average Difference: 0.226 +/- 2.676 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 64 Average Difference: -0.465 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 5.186 ppm Count: 61 Average Difference: -1.686 +/- 4.945 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 60 Average Difference: 0.038 +/- 0.393 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.129 2.204 RESID 2 (G): CA 52.881 52.881 44.532 8.349 RESID 3 (S): N 119.606 119.606 117.221 2.385 RESID 3 (S): C 171.619 171.619 173.992 -2.373 RESID 3 (S): CA 62.684 62.684 58.081 4.603 RESID 3 (S): CB 62.684 62.684 63.770 -1.086 RESID 3 (S): H 8.031 8.031 8.296 -0.265 RESID 4 (E): N 122.937 122.937 127.171 -4.234 RESID 4 (E): C 178.452 178.452 176.035 2.417 RESID 4 (E): CA 57.387 57.387 56.359 1.028 RESID 4 (E): CB 30.575 30.575 29.592 0.983 RESID 4 (E): H 7.979 7.979 8.654 -0.675 RESID 5 (V): N 120.522 120.522 121.897 -1.375 RESID 5 (V): HA 4.269 4.269 4.597 -0.328 RESID 5 (V): CA 62.840 62.840 60.840 2.000 RESID 5 (V): CB 33.194 33.194 33.635 -0.440 RESID 5 (V): H 8.185 8.185 8.007 0.178 RESID 6 (S): N 119.109 119.109 118.645 0.464 RESID 6 (S): HA 4.560 4.560 4.636 -0.076 RESID 6 (S): CA 58.826 58.826 57.569 1.257 RESID 6 (S): CB 64.865 64.865 65.166 -0.301 RESID 6 (S): H 8.340 8.340 8.212 0.128 RESID 7 (D): N 122.786 122.786 122.641 0.145 RESID 7 (D): HA 4.706 4.706 4.727 -0.021 RESID 7 (D): C 177.572 177.572 174.724 2.848 RESID 7 (D): CA 54.936 54.936 54.504 0.432 RESID 7 (D): CB 41.984 41.984 39.568 2.416 RESID 7 (D): H 8.347 8.347 8.498 -0.151 RESID 8 (K): N 119.939 119.939 121.884 -1.945 RESID 8 (K): HA 4.407 4.407 4.478 -0.071 RESID 8 (K): C 178.323 178.323 175.320 3.003 RESID 8 (K): CA 56.844 56.844 55.631 1.213 RESID 8 (K): CB 31.076 31.076 34.845 -3.769 RESID 8 (K): H 8.060 8.060 7.998 0.062 RESID 9 (R): N 121.813 121.813 125.807 -3.994 RESID 9 (R): HA 4.469 4.469 4.543 -0.074 RESID 9 (R): C 178.148 178.148 175.933 2.215 RESID 9 (R): CA 56.779 56.779 55.187 1.592 RESID 9 (R): CB 31.062 31.062 30.171 0.891 RESID 9 (R): H 8.352 8.352 8.431 -0.079 RESID 10 (T): N 116.680 116.680 114.638 2.042 RESID 10 (T): HA 4.487 4.487 4.583 -0.096 RESID 10 (T): CA 59.286 59.286 61.025 -1.739 RESID 10 (T): CB 64.412 64.412 70.761 -6.349 RESID 10 (T): H 8.263 8.263 8.454 -0.191 RESID 11 (C): N 124.443 124.443 120.788 3.655 RESID 11 (C): HA 6.292 6.292 4.869 1.423 RESID 11 (C): C 169.873 169.873 174.601 -4.728 RESID 11 (C): CA 55.610 55.610 57.887 -2.277 RESID 11 (C): CB 44.241 44.241 29.798 14.443 RESID 11 (C): H 8.166 8.166 8.479 -0.313 RESID 12 (V): N 118.379 118.379 121.139 -2.760 RESID 12 (V): HA 4.713 4.713 4.657 0.056 RESID 12 (V): CA 60.970 60.970 60.803 0.167 RESID 12 (V): CB 35.720 35.720 34.431 1.289 RESID 12 (V): H 9.190 9.190 9.155 0.035 RESID 13 (S): N 118.231 118.231 119.187 -0.956 RESID 13 (S): HA 5.457 5.457 5.272 0.185 RESID 13 (S): CA 57.815 57.815 56.857 0.958 RESID 13 (S): CB 66.744 66.744 65.759 0.985 RESID 13 (S): H 8.477 8.477 8.197 0.280 RESID 14 (L): N 125.590 125.590 123.674 1.916 RESID 14 (L): HA 4.816 4.816 4.696 0.120 RESID 14 (L): C 176.497 176.497 175.922 0.575 RESID 14 (L): CA 55.068 55.068 54.355 0.713 RESID 14 (L): CB 45.750 45.750 46.042 -0.292 RESID 14 (L): H 9.031 9.031 9.232 -0.201 RESID 15 (T): N 121.083 121.083 118.235 2.848 RESID 15 (T): HA 4.870 4.870 4.705 0.165 RESID 15 (T): C 171.445 171.445 173.679 -2.234 RESID 15 (T): CA 62.607 62.607 61.968 0.639 RESID 15 (T): CB 70.127 70.127 69.831 0.296 RESID 15 (T): H 8.684 8.684 8.402 0.282 RESID 16 (T): N 117.142 117.142 119.278 -2.136 RESID 16 (T): HA 4.724 4.724 4.686 0.038 RESID 16 (T): CA 61.091 61.091 59.303 1.788 RESID 16 (T): CB 71.260 71.260 69.511 1.749 RESID 16 (T): H 8.114 8.114 8.607 -0.493 RESID 17 (Q): N 119.423 119.423 121.424 -2.001 RESID 17 (Q): HA 4.497 4.497 4.197 0.300 RESID 17 (Q): CA 56.561 56.561 58.126 -1.565 RESID 17 (Q): CB 29.844 29.844 29.031 0.813 RESID 17 (Q): H 8.260 8.260 8.691 -0.431 RESID 18 (R): N 119.630 119.630 118.400 1.230 RESID 18 (R): HA 4.507 4.507 4.552 -0.045 RESID 18 (R): C 177.434 177.434 174.790 2.644 RESID 18 (R): CA 57.111 57.111 55.457 1.654 RESID 18 (R): CB 30.895 30.895 29.901 0.994 RESID 18 (R): H 8.190 8.190 8.287 -0.097 RESID 19 (L): N 125.797 125.797 126.066 -0.269 RESID 19 (L): CA 52.241 52.241 51.277 0.964 RESID 19 (L): CB 43.403 43.403 44.650 -1.247 RESID 19 (L): H 8.674 8.674 8.392 0.282 RESID 20 (P): HA 4.788 4.788 4.703 0.085 RESID 20 (P): C 177.352 177.352 176.024 1.328 RESID 20 (P): CA 63.146 63.146 62.350 0.796 RESID 20 (P): CB 29.492 29.492 32.181 -2.689 RESID 21 (V): N 119.308 119.308 118.370 0.938 RESID 21 (V): HA 4.138 4.138 4.537 -0.399 RESID 21 (V): CA 61.308 61.308 61.026 0.282 RESID 21 (V): CB 34.628 34.628 33.860 0.768 RESID 21 (V): H 7.850 7.850 7.806 0.044 RESID 22 (S): N 121.709 121.709 117.143 4.566 RESID 22 (S): HA 4.589 4.589 4.567 0.022 RESID 22 (S): C 170.922 170.922 173.912 -2.990 RESID 22 (S): CA 59.316 59.316 59.666 -0.350 RESID 22 (S): CB 64.576 64.576 63.539 1.036 RESID 22 (S): H 8.671 8.671 8.660 0.011 RESID 23 (R): N 120.473 120.473 119.591 0.882 RESID 23 (R): HA 4.579 4.579 4.486 0.093 RESID 23 (R): C 171.215 171.215 174.102 -2.887 RESID 23 (R): CA 55.396 55.396 55.286 0.110 RESID 23 (R): CB 32.391 32.391 32.015 0.376 RESID 23 (R): H 7.828 7.828 7.561 0.267 RESID 24 (I): N 120.563 120.563 124.011 -3.448 RESID 24 (I): HA 4.435 4.435 4.948 -0.513 RESID 24 (I): C 176.100 176.100 175.789 0.311 RESID 24 (I): CA 62.503 62.503 59.852 2.651 RESID 24 (I): CB 39.509 39.509 36.848 2.661 RESID 24 (I): H 8.085 8.085 8.460 -0.375 RESID 25 (K): N 127.474 127.474 128.329 -0.855 RESID 25 (K): HA 4.771 4.771 4.678 0.093 RESID 25 (K): C 173.336 173.336 174.815 -1.479 RESID 25 (K): CA 55.120 55.120 53.981 1.139 RESID 25 (K): CB 35.825 35.825 34.866 0.959 RESID 25 (K): H 8.526 8.526 7.922 0.604 RESID 26 (T): N 114.644 114.644 112.930 1.714 RESID 26 (T): HA 5.512 5.512 5.483 0.029 RESID 26 (T): C 169.422 169.422 173.953 -4.531 RESID 26 (T): CA 60.264 60.264 59.765 0.499 RESID 26 (T): CB 72.098 72.098 70.148 1.950 RESID 26 (T): H 7.998 7.998 8.026 -0.028 RESID 27 (Y): N 122.745 122.745 125.398 -2.653 RESID 27 (Y): HA 4.877 4.877 4.643 0.234 RESID 27 (Y): CA 57.331 57.331 57.166 0.166 RESID 27 (Y): CB 42.601 42.601 41.341 1.260 RESID 27 (Y): H 8.848 8.848 8.523 0.325 RESID 28 (T): N 117.167 117.167 119.744 -2.577 RESID 28 (T): HA 5.005 5.005 5.461 -0.456 RESID 28 (T): C 169.027 169.027 173.901 -4.874 RESID 28 (T): CA 61.921 61.921 61.324 0.597 RESID 28 (T): CB 70.988 70.988 70.057 0.931 RESID 28 (T): H 8.532 8.532 8.499 0.033 RESID 29 (I): N 124.474 124.474 126.820 -2.346 RESID 29 (I): HA 4.352 4.352 4.409 -0.057 RESID 29 (I): C 171.747 171.747 175.199 -3.452 RESID 29 (I): CA 60.205 60.205 60.495 -0.290 RESID 29 (I): CB 42.025 42.025 39.999 2.026 RESID 29 (I): H 8.782 8.782 9.174 -0.392 RESID 30 (T): N 120.157 120.157 118.127 2.030 RESID 30 (T): HA 5.143 5.143 5.387 -0.244 RESID 30 (T): C 170.054 170.054 173.835 -3.781 RESID 30 (T): CA 60.664 60.664 60.143 0.521 RESID 30 (T): CB 71.397 71.397 69.164 2.233 RESID 30 (T): H 8.475 8.475 8.590 -0.115 RESID 31 (E): N 126.425 126.425 126.771 -0.346 RESID 31 (E): HA 4.651 4.651 4.503 0.148 RESID 31 (E): C 176.004 176.004 176.252 -0.248 RESID 31 (E): CA 55.212 55.212 55.880 -0.668 RESID 31 (E): CB 31.637 31.637 31.071 0.566 RESID 31 (E): H 8.589 8.589 8.593 -0.004 RESID 32 (G): N 116.534 116.534 115.921 0.613 RESID 32 (G): CA 47.692 47.692 45.352 2.340 RESID 32 (G): H 8.996 8.996 9.052 -0.056 RESID 33 (S): HA 4.452 4.452 4.069 0.383 RESID 33 (S): C 173.267 173.267 173.416 -0.149 RESID 33 (S): CA 59.715 59.715 59.133 0.582 RESID 33 (S): CB 59.715 59.715 62.995 -3.280 RESID 34 (L): N 116.305 116.305 120.307 -4.002 RESID 34 (L): HA 4.661 4.661 4.777 -0.116 RESID 34 (L): C 173.314 173.314 175.237 -1.923 RESID 34 (L): CA 55.304 55.304 54.070 1.234 RESID 34 (L): CB 44.132 44.132 43.743 0.389 RESID 34 (L): H 8.425 8.425 7.629 0.796 RESID 35 (R): N 127.474 127.474 126.477 0.997 RESID 35 (R): HA 5.191 5.191 5.419 -0.228 RESID 35 (R): C 175.720 175.720 175.176 0.544 RESID 35 (R): CA 55.304 55.304 54.699 0.605 RESID 35 (R): CB 32.808 32.808 31.274 1.534 RESID 35 (R): H 8.560 8.560 9.362 -0.802 RESID 36 (C): N 122.335 122.335 125.005 -2.670 RESID 36 (C): HA 5.849 5.849 5.581 0.268 RESID 36 (C): CA 55.839 55.839 57.080 -1.241 RESID 36 (C): CB 50.065 50.065 30.448 19.617 RESID 36 (C): H 9.179 9.179 9.251 -0.072 RESID 37 (V): N 122.327 122.327 127.079 -4.752 RESID 37 (V): HA 4.753 4.753 5.272 -0.519 RESID 37 (V): CA 61.106 61.106 60.739 0.367 RESID 37 (V): CB 35.159 35.159 35.151 0.007 RESID 37 (V): H 9.308 9.308 9.193 0.115 RESID 38 (I): N 126.295 126.295 125.801 0.494 RESID 38 (I): HA 4.848 4.848 5.032 -0.184 RESID 38 (I): CA 60.480 60.480 60.069 0.411 RESID 38 (I): CB 40.891 40.891 40.229 0.662 RESID 38 (I): H 9.014 9.014 8.887 0.127 RESID 39 (F): N 124.882 124.882 127.180 -2.298 RESID 39 (F): HA 5.307 5.307 5.137 0.170 RESID 39 (F): C 174.855 174.855 175.468 -0.613 RESID 39 (F): CA 56.498 56.498 56.488 0.010 RESID 39 (F): CB 41.507 41.507 40.113 1.394 RESID 39 (F): H 9.700 9.700 9.484 0.216 RESID 40 (I): N 124.722 124.722 126.802 -2.080 RESID 40 (I): HA 4.722 4.722 4.496 0.226 RESID 40 (I): C 173.603 173.603 175.212 -1.609 RESID 40 (I): CA 61.736 61.736 61.063 0.673 RESID 40 (I): CB 38.911 38.911 38.351 0.560 RESID 40 (I): H 9.313 9.313 8.756 0.557 RESID 41 (T): N 116.571 116.571 120.236 -3.665 RESID 41 (T): HA 4.988 4.988 4.787 0.201 RESID 41 (T): C 171.363 171.363 173.705 -2.342 RESID 41 (T): CA 59.776 59.776 59.231 0.545 RESID 41 (T): CB 72.930 72.930 71.457 1.473 RESID 41 (T): H 8.593 8.593 8.884 -0.291 RESID 42 (K): N 116.228 116.228 121.534 -5.306 RESID 42 (K): HA 4.407 4.407 4.602 -0.195 RESID 42 (K): CA 59.500 59.500 56.638 2.862 RESID 42 (K): CB 33.333 33.333 30.403 2.930 RESID 42 (K): H 8.597 8.597 8.680 -0.083 RESID 43 (R): N 113.916 113.916 115.280 -1.364 RESID 43 (R): HA 4.651 4.651 4.117 0.534 RESID 43 (R): C 176.160 176.160 174.518 1.642 RESID 43 (R): CA 55.212 55.212 57.084 -1.873 RESID 43 (R): CB 31.550 31.550 29.078 2.473 RESID 43 (R): H 7.753 7.753 9.043 -1.290 RESID 44 (G): N 107.712 107.712 105.277 2.435 RESID 44 (G): C 163.798 163.798 172.204 -8.406 RESID 44 (G): CA 46.122 46.122 44.804 1.317 RESID 44 (G): H 7.498 7.498 7.914 -0.416 RESID 45 (L): N 120.948 120.948 122.116 -1.168 RESID 45 (L): HA 5.531 5.531 5.371 0.160 RESID 45 (L): C 175.801 175.801 174.987 0.814 RESID 45 (L): CA 54.201 54.201 53.817 0.384 RESID 45 (L): CB 47.446 47.446 46.583 0.863 RESID 45 (L): H 8.374 8.374 9.278 -0.904 RESID 46 (K): N 124.968 124.968 124.695 0.273 RESID 46 (K): HA 5.333 5.333 4.985 0.348 RESID 46 (K): C 171.169 171.169 174.150 -2.981 RESID 46 (K): CA 55.855 55.855 55.227 0.628 RESID 46 (K): CB 36.746 36.746 36.167 0.579 RESID 46 (K): H 9.115 9.115 8.822 0.293 RESID 47 (V): N 126.006 126.006 126.826 -0.820 RESID 47 (V): HA 5.253 5.253 5.269 -0.016 RESID 47 (V): C 173.892 173.892 173.193 0.699 RESID 47 (V): CA 60.940 60.940 59.844 1.096 RESID 47 (V): CB 34.851 34.851 35.003 -0.152 RESID 47 (V): H 9.221 9.221 9.024 0.197 RESID 48 (C): N 123.279 123.279 128.618 -5.339 RESID 48 (C): HA 6.040 6.040 5.009 1.031 RESID 48 (C): C 172.554 172.554 173.630 -1.076 RESID 48 (C): CA 55.181 55.181 58.094 -2.913 RESID 48 (C): CB 48.662 48.662 28.634 20.029 RESID 48 (C): H 9.201 9.201 9.200 0.001 RESID 49 (C): N 119.872 119.872 128.326 -8.454 RESID 49 (C): HA 5.679 5.679 5.115 0.564 RESID 49 (C): CA 56.214 56.214 58.302 -2.088 RESID 49 (C): CB 48.015 48.015 29.657 18.358 RESID 49 (C): H 9.117 9.117 8.999 0.118 RESID 50 (D): N 123.093 123.093 123.667 -0.574 RESID 50 (D): HA 5.162 5.162 5.204 -0.042 RESID 50 (D): CA 52.869 52.869 51.170 1.698 RESID 50 (D): CB 42.838 42.838 43.875 -1.037 RESID 50 (D): H 8.837 8.837 9.197 -0.360 RESID 51 (P): HA 4.725 4.725 4.533 0.192 RESID 51 (P): C 178.489 178.489 176.770 1.719 RESID 51 (P): CA 63.575 63.575 63.319 0.256 RESID 51 (P): CB 32.550 32.550 32.011 0.539 RESID 52 (Q): N 120.594 120.594 116.084 4.510 RESID 52 (Q): HA 4.368 4.368 4.295 0.073 RESID 52 (Q): C 175.779 175.779 175.432 0.347 RESID 52 (Q): CA 56.155 56.155 56.435 -0.280 RESID 52 (Q): CB 30.069 30.069 26.064 4.005 RESID 52 (Q): H 8.504 8.504 8.872 -0.368 RESID 53 (A): N 124.936 124.936 125.930 -0.994 RESID 53 (A): HA 4.342 4.342 4.327 0.015 RESID 53 (A): CA 53.214 53.214 53.732 -0.518 RESID 53 (A): CB 19.978 19.978 19.701 0.277 RESID 53 (A): H 8.290 8.290 8.818 -0.528 RESID 54 (T): N 112.200 112.200 113.396 -1.196 RESID 54 (T): HA 4.318 4.318 4.586 -0.268 RESID 54 (T): CA 62.594 62.594 62.062 0.532 RESID 54 (T): CB 70.341 70.341 69.634 0.707 RESID 54 (T): H 8.011 8.011 8.117 -0.106 RESID 55 (W): N 122.937 122.937 122.156 0.781 RESID 55 (W): HA 4.803 4.803 4.619 0.184 RESID 55 (W): C 176.602 176.602 174.010 2.592 RESID 55 (W): CA 57.651 57.651 57.471 0.180 RESID 55 (W): CB 30.105 30.105 28.931 1.174 RESID 55 (W): H 7.979 7.979 8.152 -0.173 RESID 56 (V): N 121.829 121.829 124.489 -2.660 RESID 56 (V): HA 4.031 4.031 3.265 0.766 RESID 56 (V): C 175.779 175.779 175.020 0.759 RESID 56 (V): CA 63.060 63.060 62.522 0.539 RESID 56 (V): CB 33.012 33.012 30.173 2.839 RESID 56 (V): H 7.817 7.817 7.365 0.452 RESID 57 (R): N 123.817 123.817 127.572 -3.755 RESID 57 (R): HA 4.305 4.305 4.420 -0.115 RESID 57 (R): C 176.484 176.484 175.204 1.280 RESID 57 (R): CA 56.741 56.741 55.409 1.332 RESID 57 (R): CB 31.502 31.502 30.518 0.984 RESID 57 (R): H 8.087 8.087 8.403 -0.316 RESID 58 (D): N 121.452 121.452 122.810 -1.358 RESID 58 (D): HA 4.717 4.717 4.212 0.505 RESID 58 (D): C 177.508 177.508 175.763 1.745 RESID 58 (D): CA 54.966 54.966 54.868 0.098 RESID 58 (D): CB 42.021 42.021 41.020 1.001 RESID 58 (D): H 8.240 8.240 8.260 -0.020 RESID 59 (V): N 120.104 120.104 116.789 3.315 RESID 59 (V): HA 4.167 4.167 3.825 0.342 RESID 59 (V): C 177.636 177.636 175.291 2.345 RESID 59 (V): CA 63.146 63.146 63.595 -0.449 RESID 59 (V): CB 33.377 33.377 30.687 2.690 RESID 59 (V): H 8.059 8.059 8.088 -0.029 RESID 60 (V): N 123.394 123.394 119.764 3.630 RESID 60 (V): HA 4.143 4.143 3.914 0.229 RESID 60 (V): C 177.956 177.956 175.596 2.360 RESID 60 (V): CA 63.452 63.452 63.049 0.403 RESID 60 (V): CB 33.012 33.012 31.345 1.667 RESID 60 (V): H 8.115 8.115 7.868 0.247 RESID 61 (R): N 124.402 124.402 128.474 -4.072 RESID 61 (R): HA 4.633 4.633 4.640 -0.007 RESID 61 (R): C 177.786 177.786 174.533 3.253 RESID 61 (R): CA 56.713 56.713 55.590 1.123 RESID 61 (R): CB 31.306 31.306 31.827 -0.521 RESID 61 (R): H 8.350 8.350 8.527 -0.177 RESID 62 (S): N 121.629 121.629 117.858 3.771 RESID 62 (S): HA 4.579 4.579 4.723 -0.144 RESID 62 (S): C 177.687 177.687 172.944 4.743 RESID 62 (S): CA 56.270 56.270 57.596 -1.326 RESID 62 (S): CB 70.537 70.537 66.073 4.464 RESID 62 (S): H 8.253 8.253 8.561 -0.308 RESID 63 (M): N 121.452 121.452 125.661 -4.209 RESID 63 (M): HA 4.706 4.706 4.429 0.277 RESID 63 (M): C 177.252 177.252 174.618 2.634 RESID 63 (M): CA 54.861 54.861 55.414 -0.553 RESID 63 (M): CB 31.514 31.514 32.466 -0.952 RESID 63 (M): H 8.245 8.245 8.706 -0.461 RESID 64 (D): N 120.811 120.811 126.467 -5.656 RESID 64 (D): C 177.786 177.786 175.204 2.582 RESID 64 (D): CA 56.468 56.468 54.206 2.262 RESID 64 (D): CB 33.377 33.377 42.632 -9.255 RESID 64 (D): H 8.251 8.251 8.188 0.063 RESID 65 (R): N 120.563 120.563 123.706 -3.143 RESID 65 (R): HA 4.469 4.469 4.557 -0.088 RESID 65 (R): C 179.397 179.397 175.693 3.704 RESID 65 (R): CA 57.080 57.080 56.077 1.003 RESID 65 (R): CB 33.510 33.510 29.899 3.611 RESID 65 (R): H 8.145 8.145 8.422 -0.277 N HA C CA CB H RESID 3 (S): 2.385 ----- -2.373 4.603 -1.086 -0.265 RESID 4 (E): -4.234 ----- 2.417 1.028 0.983 -0.675 RESID 5 (V): -1.375 -0.328 ----- 2.000 -0.440 0.178 RESID 6 (S): 0.464 -0.076 ----- 1.257 -0.301 0.128 RESID 7 (D): 0.145 -0.021 2.848 0.432 2.416 -0.151 RESID 8 (K): -1.945 -0.071 3.003 1.213 -3.769 0.062 RESID 9 (R): -3.994 -0.074 2.215 1.592 0.891 -0.079 RESID 10 (T): 2.042 -0.096 ----- -1.739 -6.349 -0.191 RESID 11 (C): 3.655 1.423 -4.728 -2.277 14.443 -0.313 RESID 12 (V): -2.760 0.056 ----- 0.167 1.289 0.035 RESID 13 (S): -0.956 0.185 ----- 0.958 0.985 0.280 RESID 14 (L): 1.916 0.120 0.575 0.713 -0.292 -0.201 RESID 15 (T): 2.848 0.165 -2.234 0.639 0.296 0.282 RESID 16 (T): -2.136 0.038 ----- 1.788 1.749 -0.493 RESID 17 (Q): -2.001 0.300 ----- -1.565 0.813 -0.431 RESID 18 (R): 1.230 -0.045 2.644 1.654 0.994 -0.097 RESID 19 (L): -0.269 ----- ----- 0.964 -1.247 0.282 RESID 20 (P): ----- 0.085 1.328 0.796 -2.689 ----- RESID 21 (V): 0.938 -0.399 ----- 0.282 0.768 0.044 RESID 22 (S): 4.566 0.022 -2.990 -0.350 1.036 0.011 RESID 23 (R): 0.882 0.093 -2.887 0.110 0.376 0.267 RESID 24 (I): -3.448 -0.513 0.311 2.651 2.661 -0.375 RESID 25 (K): -0.855 0.093 -1.479 1.139 0.959 0.604 RESID 26 (T): 1.714 0.029 -4.531 0.499 1.950 -0.028 RESID 27 (Y): -2.653 0.234 ----- 0.166 1.260 0.325 RESID 28 (T): -2.577 -0.456 -4.874 0.597 0.931 0.033 RESID 29 (I): -2.346 -0.057 -3.452 -0.290 2.026 -0.392 RESID 30 (T): 2.030 -0.244 -3.781 0.521 2.233 -0.115 RESID 31 (E): -0.346 0.148 -0.248 -0.668 0.566 -0.004 RESID 32 (G): 0.613 ----- ----- 2.340 ----- -0.056 RESID 33 (S): ----- 0.383 -0.149 0.582 -3.280 ----- RESID 34 (L): -4.002 -0.116 -1.923 1.234 0.389 0.796 RESID 35 (R): 0.997 -0.228 0.544 0.605 1.534 -0.802 RESID 36 (C): -2.670 0.268 ----- -1.241 19.617 -0.072 RESID 37 (V): -4.752 -0.519 ----- 0.367 0.007 0.115 RESID 38 (I): 0.494 -0.184 ----- 0.411 0.662 0.127 RESID 39 (F): -2.298 0.170 -0.613 0.010 1.394 0.216 RESID 40 (I): -2.080 0.226 -1.609 0.673 0.560 0.557 RESID 41 (T): -3.665 0.201 -2.342 0.545 1.473 -0.291 RESID 42 (K): -5.306 -0.195 ----- 2.862 2.930 -0.083 RESID 43 (R): -1.364 0.534 1.642 -1.873 2.473 -1.290 RESID 44 (G): 2.435 ----- -8.406 1.317 ----- -0.416 RESID 45 (L): -1.168 0.160 0.814 0.384 0.863 -0.904 RESID 46 (K): 0.273 0.348 -2.981 0.628 0.579 0.293 RESID 47 (V): -0.820 -0.016 0.699 1.096 -0.152 0.197 RESID 48 (C): -5.339 1.031 -1.076 -2.913 20.029 0.001 RESID 49 (C): -8.454 0.564 ----- -2.088 18.358 0.118 RESID 50 (D): -0.574 -0.042 ----- 1.698 -1.037 -0.360 RESID 51 (P): ----- 0.192 1.719 0.256 0.539 ----- RESID 52 (Q): 4.510 0.073 0.347 -0.280 4.005 -0.368 RESID 53 (A): -0.994 0.015 ----- -0.518 0.277 -0.528 RESID 54 (T): -1.196 -0.268 ----- 0.532 0.707 -0.106 RESID 55 (W): 0.781 0.184 2.592 0.180 1.174 -0.173 RESID 56 (V): -2.660 0.766 0.759 0.539 2.839 0.452 RESID 57 (R): -3.755 -0.115 1.280 1.332 0.984 -0.316 RESID 58 (D): -1.358 0.505 1.745 0.098 1.001 -0.020 RESID 59 (V): 3.315 0.342 2.345 -0.449 2.690 -0.029 RESID 60 (V): 3.630 0.229 2.360 0.403 1.667 0.247 RESID 61 (R): -4.072 -0.007 3.253 1.123 -0.521 -0.177 RESID 62 (S): 3.771 -0.144 4.743 -1.326 4.464 -0.308 RESID 63 (M): -4.209 0.277 2.634 -0.553 -0.952 -0.461 RESID 64 (D): -5.656 ----- 2.582 2.262 -9.255 0.063 RESID 65 (R): -3.143 -0.088 3.704 1.003 3.611 -0.277 DATA CS_STAT_INFO N RMS: 2.957 ppm Count: 60 Average Difference: 0.930 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 61 Average Difference: -0.076 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 2.783 ppm Count: 45 Average Difference: 0.030 +/- 2.814 ppm DATA CS_STAT_INFO CA RMS: 1.703 ppm Count: 64 Average Difference: -0.601 +/- 1.606 ppm DATA CS_STAT_INFO CB RMS: 5.169 ppm Count: 61 Average Difference: -1.690 +/- 4.926 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 60 Average Difference: 0.086 +/- 0.364 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.255 2.078 RESID 2 (G): CA 52.881 52.881 44.870 8.011 RESID 3 (S): N 119.606 119.606 120.268 -0.662 RESID 3 (S): C 171.619 171.619 174.084 -2.465 RESID 3 (S): CA 62.684 62.684 58.969 3.715 RESID 3 (S): CB 62.684 62.684 62.835 -0.151 RESID 3 (S): H 8.031 8.031 8.253 -0.222 RESID 4 (E): N 122.937 122.937 124.751 -1.814 RESID 4 (E): C 178.452 178.452 174.653 3.799 RESID 4 (E): CA 57.387 57.387 56.400 0.987 RESID 4 (E): CB 30.575 30.575 30.073 0.502 RESID 4 (E): H 7.979 7.979 8.187 -0.208 RESID 5 (V): N 120.522 120.522 119.659 0.863 RESID 5 (V): HA 4.269 4.269 4.498 -0.229 RESID 5 (V): CA 62.840 62.840 60.849 1.991 RESID 5 (V): CB 33.194 33.194 33.971 -0.777 RESID 5 (V): H 8.185 8.185 7.910 0.275 RESID 6 (S): N 119.109 119.109 118.714 0.395 RESID 6 (S): HA 4.560 4.560 4.652 -0.092 RESID 6 (S): CA 58.826 58.826 58.490 0.336 RESID 6 (S): CB 64.865 64.865 63.642 1.223 RESID 6 (S): H 8.340 8.340 8.696 -0.356 RESID 7 (D): N 122.786 122.786 121.428 1.358 RESID 7 (D): HA 4.706 4.706 4.476 0.230 RESID 7 (D): C 177.572 177.572 177.210 0.362 RESID 7 (D): CA 54.936 54.936 56.638 -1.702 RESID 7 (D): CB 41.984 41.984 41.492 0.492 RESID 7 (D): H 8.347 8.347 8.292 0.055 RESID 8 (K): N 119.939 119.939 119.323 0.616 RESID 8 (K): HA 4.407 4.407 4.360 0.047 RESID 8 (K): C 178.323 178.323 176.114 2.209 RESID 8 (K): CA 56.844 56.844 56.930 -0.086 RESID 8 (K): CB 31.076 31.076 33.475 -2.399 RESID 8 (K): H 8.060 8.060 8.498 -0.438 RESID 9 (R): N 121.813 121.813 117.988 3.825 RESID 9 (R): HA 4.469 4.469 4.484 -0.015 RESID 9 (R): C 178.148 178.148 174.806 3.342 RESID 9 (R): CA 56.779 56.779 55.219 1.560 RESID 9 (R): CB 31.062 31.062 33.016 -1.954 RESID 9 (R): H 8.352 8.352 8.063 0.289 RESID 10 (T): N 116.680 116.680 115.502 1.178 RESID 10 (T): HA 4.487 4.487 4.579 -0.092 RESID 10 (T): CA 59.286 59.286 61.748 -2.462 RESID 10 (T): CB 64.412 64.412 67.854 -3.442 RESID 10 (T): H 8.263 8.263 8.444 -0.181 RESID 11 (C): N 124.443 124.443 123.763 0.680 RESID 11 (C): HA 6.292 6.292 4.990 1.302 RESID 11 (C): C 169.873 169.873 174.213 -4.340 RESID 11 (C): CA 55.610 55.610 57.891 -2.281 RESID 11 (C): CB 44.241 44.241 30.672 13.569 RESID 11 (C): H 8.166 8.166 7.970 0.196 RESID 12 (V): N 118.379 118.379 120.730 -2.351 RESID 12 (V): HA 4.713 4.713 4.591 0.122 RESID 12 (V): CA 60.970 60.970 60.773 0.197 RESID 12 (V): CB 35.720 35.720 35.181 0.540 RESID 12 (V): H 9.190 9.190 9.309 -0.119 RESID 13 (S): N 118.231 118.231 120.213 -1.982 RESID 13 (S): HA 5.457 5.457 5.283 0.174 RESID 13 (S): CA 57.815 57.815 56.707 1.108 RESID 13 (S): CB 66.744 66.744 64.336 2.408 RESID 13 (S): H 8.477 8.477 8.368 0.109 RESID 14 (L): N 125.590 125.590 127.045 -1.455 RESID 14 (L): HA 4.816 4.816 4.729 0.087 RESID 14 (L): C 176.497 176.497 176.090 0.407 RESID 14 (L): CA 55.068 55.068 54.042 1.026 RESID 14 (L): CB 45.750 45.750 44.532 1.218 RESID 14 (L): H 9.031 9.031 9.288 -0.257 RESID 15 (T): N 121.083 121.083 116.695 4.388 RESID 15 (T): HA 4.870 4.870 4.749 0.121 RESID 15 (T): C 171.445 171.445 174.138 -2.693 RESID 15 (T): CA 62.607 62.607 60.992 1.615 RESID 15 (T): CB 70.127 70.127 69.593 0.534 RESID 15 (T): H 8.684 8.684 8.575 0.109 RESID 16 (T): N 117.142 117.142 118.960 -1.818 RESID 16 (T): HA 4.724 4.724 4.519 0.205 RESID 16 (T): CA 61.091 61.091 61.734 -0.644 RESID 16 (T): CB 71.260 71.260 70.255 1.005 RESID 16 (T): H 8.114 8.114 8.506 -0.392 RESID 17 (Q): N 119.423 119.423 123.115 -3.692 RESID 17 (Q): HA 4.497 4.497 3.954 0.543 RESID 17 (Q): CA 56.561 56.561 56.928 -0.367 RESID 17 (Q): CB 29.844 29.844 28.730 1.114 RESID 17 (Q): H 8.260 8.260 8.609 -0.349 RESID 18 (R): N 119.630 119.630 122.032 -2.402 RESID 18 (R): HA 4.507 4.507 4.652 -0.145 RESID 18 (R): C 177.434 177.434 174.538 2.896 RESID 18 (R): CA 57.111 57.111 55.675 1.436 RESID 18 (R): CB 30.895 30.895 31.224 -0.330 RESID 18 (R): H 8.190 8.190 8.469 -0.279 RESID 19 (L): N 125.797 125.797 125.319 0.478 RESID 19 (L): CA 52.241 52.241 51.334 0.907 RESID 19 (L): CB 43.403 43.403 45.245 -1.841 RESID 19 (L): H 8.674 8.674 8.210 0.464 RESID 20 (P): HA 4.788 4.788 4.562 0.226 RESID 20 (P): C 177.352 177.352 175.942 1.410 RESID 20 (P): CA 63.146 63.146 63.234 -0.088 RESID 20 (P): CB 29.492 29.492 31.954 -2.462 RESID 21 (V): N 119.308 119.308 117.984 1.324 RESID 21 (V): HA 4.138 4.138 4.335 -0.197 RESID 21 (V): CA 61.308 61.308 60.335 0.973 RESID 21 (V): CB 34.628 34.628 33.371 1.257 RESID 21 (V): H 7.850 7.850 7.774 0.076 RESID 22 (S): N 121.709 121.709 116.621 5.088 RESID 22 (S): HA 4.589 4.589 4.409 0.180 RESID 22 (S): C 170.922 170.922 174.520 -3.598 RESID 22 (S): CA 59.316 59.316 59.669 -0.353 RESID 22 (S): CB 64.576 64.576 63.402 1.174 RESID 22 (S): H 8.671 8.671 8.470 0.201 RESID 23 (R): N 120.473 120.473 117.913 2.560 RESID 23 (R): HA 4.579 4.579 4.431 0.148 RESID 23 (R): C 171.215 171.215 173.243 -2.028 RESID 23 (R): CA 55.396 55.396 55.567 -0.171 RESID 23 (R): CB 32.391 32.391 32.063 0.328 RESID 23 (R): H 7.828 7.828 7.574 0.254 RESID 24 (I): N 120.563 120.563 123.174 -2.611 RESID 24 (I): HA 4.435 4.435 5.020 -0.585 RESID 24 (I): C 176.100 176.100 175.822 0.278 RESID 24 (I): CA 62.503 62.503 59.523 2.980 RESID 24 (I): CB 39.509 39.509 37.504 2.005 RESID 24 (I): H 8.085 8.085 8.383 -0.298 RESID 25 (K): N 127.474 127.474 128.202 -0.728 RESID 25 (K): HA 4.771 4.771 4.689 0.082 RESID 25 (K): C 173.336 173.336 174.540 -1.204 RESID 25 (K): CA 55.120 55.120 54.229 0.891 RESID 25 (K): CB 35.825 35.825 35.380 0.445 RESID 25 (K): H 8.526 8.526 7.979 0.547 RESID 26 (T): N 114.644 114.644 112.861 1.783 RESID 26 (T): HA 5.512 5.512 5.377 0.135 RESID 26 (T): C 169.422 169.422 173.960 -4.538 RESID 26 (T): CA 60.264 60.264 59.725 0.539 RESID 26 (T): CB 72.098 72.098 70.130 1.968 RESID 26 (T): H 7.998 7.998 8.019 -0.021 RESID 27 (Y): N 122.745 122.745 125.615 -2.870 RESID 27 (Y): HA 4.877 4.877 4.621 0.256 RESID 27 (Y): CA 57.331 57.331 57.057 0.274 RESID 27 (Y): CB 42.601 42.601 41.021 1.580 RESID 27 (Y): H 8.848 8.848 8.534 0.314 RESID 28 (T): N 117.167 117.167 120.690 -3.523 RESID 28 (T): HA 5.005 5.005 5.365 -0.360 RESID 28 (T): C 169.027 169.027 173.917 -4.890 RESID 28 (T): CA 61.921 61.921 61.522 0.399 RESID 28 (T): CB 70.988 70.988 69.740 1.248 RESID 28 (T): H 8.532 8.532 8.634 -0.102 RESID 29 (I): N 124.474 124.474 129.215 -4.741 RESID 29 (I): HA 4.352 4.352 4.384 -0.032 RESID 29 (I): C 171.747 171.747 174.973 -3.226 RESID 29 (I): CA 60.205 60.205 60.522 -0.317 RESID 29 (I): CB 42.025 42.025 39.414 2.611 RESID 29 (I): H 8.782 8.782 9.062 -0.280 RESID 30 (T): N 120.157 120.157 119.024 1.133 RESID 30 (T): HA 5.143 5.143 5.189 -0.046 RESID 30 (T): C 170.054 170.054 173.890 -3.836 RESID 30 (T): CA 60.664 60.664 60.091 0.573 RESID 30 (T): CB 71.397 71.397 69.372 2.025 RESID 30 (T): H 8.475 8.475 8.644 -0.169 RESID 31 (E): N 126.425 126.425 123.907 2.518 RESID 31 (E): HA 4.651 4.651 4.558 0.093 RESID 31 (E): C 176.004 176.004 177.030 -1.026 RESID 31 (E): CA 55.212 55.212 55.362 -0.150 RESID 31 (E): CB 31.637 31.637 29.503 2.134 RESID 31 (E): H 8.589 8.589 8.108 0.481 RESID 32 (G): N 116.534 116.534 115.046 1.488 RESID 32 (G): CA 47.692 47.692 46.493 1.199 RESID 32 (G): H 8.996 8.996 8.784 0.212 RESID 33 (S): HA 4.452 4.452 4.674 -0.222 RESID 33 (S): C 173.267 173.267 172.570 0.697 RESID 33 (S): CA 59.715 59.715 58.462 1.253 RESID 33 (S): CB 59.715 59.715 64.380 -4.665 RESID 34 (L): N 116.305 116.305 123.797 -7.492 RESID 34 (L): HA 4.661 4.661 4.724 -0.063 RESID 34 (L): C 173.314 173.314 174.128 -0.814 RESID 34 (L): CA 55.304 55.304 55.458 -0.154 RESID 34 (L): CB 44.132 44.132 46.181 -2.049 RESID 34 (L): H 8.425 8.425 7.973 0.452 RESID 35 (R): N 127.474 127.474 124.753 2.721 RESID 35 (R): HA 5.191 5.191 5.100 0.091 RESID 35 (R): C 175.720 175.720 174.431 1.289 RESID 35 (R): CA 55.304 55.304 54.761 0.543 RESID 35 (R): CB 32.808 32.808 32.176 0.632 RESID 35 (R): H 8.560 8.560 9.295 -0.735 RESID 36 (C): N 122.335 122.335 124.958 -2.623 RESID 36 (C): HA 5.849 5.849 5.699 0.150 RESID 36 (C): CA 55.839 55.839 56.870 -1.031 RESID 36 (C): CB 50.065 50.065 30.744 19.321 RESID 36 (C): H 9.179 9.179 9.241 -0.062 RESID 37 (V): N 122.327 122.327 128.277 -5.950 RESID 37 (V): HA 4.753 4.753 5.006 -0.253 RESID 37 (V): CA 61.106 61.106 61.054 0.052 RESID 37 (V): CB 35.159 35.159 34.656 0.503 RESID 37 (V): H 9.308 9.308 8.972 0.336 RESID 38 (I): N 126.295 126.295 126.426 -0.131 RESID 38 (I): HA 4.848 4.848 5.023 -0.175 RESID 38 (I): CA 60.480 60.480 60.016 0.464 RESID 38 (I): CB 40.891 40.891 40.265 0.626 RESID 38 (I): H 9.014 9.014 8.919 0.095 RESID 39 (F): N 124.882 124.882 127.485 -2.603 RESID 39 (F): HA 5.307 5.307 4.997 0.310 RESID 39 (F): C 174.855 174.855 175.410 -0.555 RESID 39 (F): CA 56.498 56.498 56.914 -0.416 RESID 39 (F): CB 41.507 41.507 39.579 1.928 RESID 39 (F): H 9.700 9.700 9.623 0.077 RESID 40 (I): N 124.722 124.722 126.996 -2.274 RESID 40 (I): HA 4.722 4.722 4.448 0.274 RESID 40 (I): C 173.603 173.603 175.410 -1.807 RESID 40 (I): CA 61.736 61.736 61.120 0.616 RESID 40 (I): CB 38.911 38.911 37.989 0.923 RESID 40 (I): H 9.313 9.313 8.820 0.493 RESID 41 (T): N 116.571 116.571 119.789 -3.218 RESID 41 (T): HA 4.988 4.988 4.902 0.086 RESID 41 (T): C 171.363 171.363 175.829 -4.466 RESID 41 (T): CA 59.776 59.776 59.710 0.066 RESID 41 (T): CB 72.930 72.930 71.198 1.732 RESID 41 (T): H 8.593 8.593 9.118 -0.525 RESID 42 (K): N 116.228 116.228 117.524 -1.296 RESID 42 (K): HA 4.407 4.407 4.204 0.203 RESID 42 (K): CA 59.500 59.500 57.929 1.571 RESID 42 (K): CB 33.333 33.333 31.805 1.528 RESID 42 (K): H 8.597 8.597 8.843 -0.246 RESID 43 (R): N 113.916 113.916 117.116 -3.200 RESID 43 (R): HA 4.651 4.651 4.701 -0.050 RESID 43 (R): C 176.160 176.160 175.040 1.120 RESID 43 (R): CA 55.212 55.212 55.282 -0.070 RESID 43 (R): CB 31.550 31.550 32.016 -0.466 RESID 43 (R): H 7.753 7.753 7.427 0.326 RESID 44 (G): N 107.712 107.712 106.821 0.891 RESID 44 (G): C 163.798 163.798 171.803 -8.005 RESID 44 (G): CA 46.122 46.122 45.809 0.313 RESID 44 (G): H 7.498 7.498 7.592 -0.094 RESID 45 (L): N 120.948 120.948 119.649 1.299 RESID 45 (L): HA 5.531 5.531 5.550 -0.019 RESID 45 (L): C 175.801 175.801 174.952 0.849 RESID 45 (L): CA 54.201 54.201 54.015 0.186 RESID 45 (L): CB 47.446 47.446 47.201 0.245 RESID 45 (L): H 8.374 8.374 9.020 -0.646 RESID 46 (K): N 124.968 124.968 123.650 1.318 RESID 46 (K): HA 5.333 5.333 5.156 0.177 RESID 46 (K): C 171.169 171.169 174.269 -3.100 RESID 46 (K): CA 55.855 55.855 55.273 0.582 RESID 46 (K): CB 36.746 36.746 35.581 1.165 RESID 46 (K): H 9.115 9.115 9.111 0.004 RESID 47 (V): N 126.006 126.006 126.645 -0.639 RESID 47 (V): HA 5.253 5.253 5.241 0.012 RESID 47 (V): C 173.892 173.892 173.093 0.799 RESID 47 (V): CA 60.940 60.940 59.753 1.187 RESID 47 (V): CB 34.851 34.851 35.489 -0.638 RESID 47 (V): H 9.221 9.221 9.217 0.004 RESID 48 (C): N 123.279 123.279 128.241 -4.962 RESID 48 (C): HA 6.040 6.040 5.004 1.036 RESID 48 (C): C 172.554 172.554 173.916 -1.362 RESID 48 (C): CA 55.181 55.181 58.355 -3.174 RESID 48 (C): CB 48.662 48.662 27.737 20.925 RESID 48 (C): H 9.201 9.201 8.705 0.496 RESID 49 (C): N 119.872 119.872 128.222 -8.350 RESID 49 (C): HA 5.679 5.679 5.102 0.577 RESID 49 (C): CA 56.214 56.214 58.840 -2.627 RESID 49 (C): CB 48.015 48.015 28.631 19.384 RESID 49 (C): H 9.117 9.117 8.835 0.282 RESID 50 (D): N 123.093 123.093 123.031 0.062 RESID 50 (D): HA 5.162 5.162 5.235 -0.073 RESID 50 (D): CA 52.869 52.869 51.472 1.397 RESID 50 (D): CB 42.838 42.838 44.407 -1.569 RESID 50 (D): H 8.837 8.837 9.168 -0.331 RESID 51 (P): HA 4.725 4.725 4.442 0.283 RESID 51 (P): C 178.489 178.489 176.077 2.412 RESID 51 (P): CA 63.575 63.575 63.677 -0.102 RESID 51 (P): CB 32.550 32.550 31.524 1.026 RESID 52 (Q): N 120.594 120.594 112.515 8.079 RESID 52 (Q): HA 4.368 4.368 4.026 0.342 RESID 52 (Q): C 175.779 175.779 175.056 0.723 RESID 52 (Q): CA 56.155 56.155 57.126 -0.971 RESID 52 (Q): CB 30.069 30.069 25.500 4.569 RESID 52 (Q): H 8.504 8.504 8.472 0.032 RESID 53 (A): N 124.936 124.936 120.379 4.557 RESID 53 (A): HA 4.342 4.342 4.280 0.062 RESID 53 (A): CA 53.214 53.214 53.885 -0.671 RESID 53 (A): CB 19.978 19.978 19.197 0.781 RESID 53 (A): H 8.290 8.290 8.419 -0.129 RESID 54 (T): N 112.200 112.200 111.953 0.247 RESID 54 (T): HA 4.318 4.318 4.351 -0.033 RESID 54 (T): CA 62.594 62.594 62.446 0.148 RESID 54 (T): CB 70.341 70.341 69.200 1.141 RESID 54 (T): H 8.011 8.011 8.346 -0.335 RESID 55 (W): N 122.937 122.937 123.329 -0.392 RESID 55 (W): HA 4.803 4.803 4.786 0.017 RESID 55 (W): C 176.602 176.602 175.006 1.596 RESID 55 (W): CA 57.651 57.651 56.435 1.216 RESID 55 (W): CB 30.105 30.105 29.552 0.553 RESID 55 (W): H 7.979 7.979 7.963 0.016 RESID 56 (V): N 121.829 121.829 122.553 -0.724 RESID 56 (V): HA 4.031 4.031 3.641 0.390 RESID 56 (V): C 175.779 175.779 175.914 -0.135 RESID 56 (V): CA 63.060 63.060 63.307 -0.247 RESID 56 (V): CB 33.012 33.012 32.397 0.615 RESID 56 (V): H 7.817 7.817 8.776 -0.959 RESID 57 (R): N 123.817 123.817 126.471 -2.654 RESID 57 (R): HA 4.305 4.305 4.404 -0.099 RESID 57 (R): C 176.484 176.484 175.892 0.592 RESID 57 (R): CA 56.741 56.741 55.903 0.838 RESID 57 (R): CB 31.502 31.502 29.066 2.436 RESID 57 (R): H 8.087 8.087 8.685 -0.598 RESID 58 (D): N 121.452 121.452 124.884 -3.432 RESID 58 (D): HA 4.717 4.717 4.794 -0.077 RESID 58 (D): C 177.508 177.508 175.006 2.502 RESID 58 (D): CA 54.966 54.966 54.551 0.415 RESID 58 (D): CB 42.021 42.021 42.829 -0.808 RESID 58 (D): H 8.240 8.240 8.421 -0.181 RESID 59 (V): N 120.104 120.104 123.187 -3.083 RESID 59 (V): HA 4.167 4.167 4.297 -0.130 RESID 59 (V): C 177.636 177.636 174.526 3.110 RESID 59 (V): CA 63.146 63.146 62.156 0.990 RESID 59 (V): CB 33.377 33.377 33.550 -0.173 RESID 59 (V): H 8.059 8.059 7.949 0.110 RESID 60 (V): N 123.394 123.394 119.232 4.162 RESID 60 (V): HA 4.143 4.143 4.281 -0.138 RESID 60 (V): C 177.956 177.956 175.254 2.702 RESID 60 (V): CA 63.452 63.452 62.252 1.200 RESID 60 (V): CB 33.012 33.012 32.016 0.996 RESID 60 (V): H 8.115 8.115 7.762 0.353 RESID 61 (R): N 124.402 124.402 124.292 0.110 RESID 61 (R): HA 4.633 4.633 4.586 0.047 RESID 61 (R): C 177.786 177.786 176.090 1.696 RESID 61 (R): CA 56.713 56.713 55.516 1.197 RESID 61 (R): CB 31.306 31.306 31.952 -0.646 RESID 61 (R): H 8.350 8.350 8.472 -0.122 RESID 62 (S): N 121.629 121.629 121.398 0.231 RESID 62 (S): HA 4.579 4.579 4.521 0.058 RESID 62 (S): C 177.687 177.687 173.809 3.878 RESID 62 (S): CA 56.270 56.270 59.230 -2.961 RESID 62 (S): CB 70.537 70.537 63.081 7.457 RESID 62 (S): H 8.253 8.253 8.875 -0.622 RESID 63 (M): N 121.452 121.452 123.240 -1.788 RESID 63 (M): HA 4.706 4.706 4.699 0.007 RESID 63 (M): C 177.252 177.252 173.929 3.323 RESID 63 (M): CA 54.861 54.861 54.653 0.208 RESID 63 (M): CB 31.514 31.514 33.414 -1.900 RESID 63 (M): H 8.245 8.245 8.081 0.164 RESID 64 (D): N 120.811 120.811 123.952 -3.141 RESID 64 (D): C 177.786 177.786 175.321 2.465 RESID 64 (D): CA 56.468 56.468 53.960 2.508 RESID 64 (D): CB 33.377 33.377 42.652 -9.275 RESID 64 (D): H 8.251 8.251 8.344 -0.093 RESID 65 (R): N 120.563 120.563 122.160 -1.597 RESID 65 (R): HA 4.469 4.469 4.093 0.376 RESID 65 (R): C 179.397 179.397 174.651 4.746 RESID 65 (R): CA 57.080 57.080 56.586 0.494 RESID 65 (R): CB 33.510 33.510 30.375 3.135 RESID 65 (R): H 8.145 8.145 8.519 -0.374 N HA C CA CB H RESID 3 (S): -0.662 ----- -2.465 3.715 -0.151 -0.222 RESID 4 (E): -1.814 ----- 3.799 0.987 0.502 -0.208 RESID 5 (V): 0.863 -0.229 ----- 1.991 -0.777 0.275 RESID 6 (S): 0.395 -0.092 ----- 0.336 1.223 -0.356 RESID 7 (D): 1.358 0.230 0.362 -1.702 0.492 0.055 RESID 8 (K): 0.616 0.047 2.209 -0.086 -2.399 -0.438 RESID 9 (R): 3.825 -0.015 3.342 1.560 -1.954 0.289 RESID 10 (T): 1.178 -0.092 ----- -2.462 -3.442 -0.181 RESID 11 (C): 0.680 1.302 -4.340 -2.281 13.569 0.196 RESID 12 (V): -2.351 0.122 ----- 0.197 0.540 -0.119 RESID 13 (S): -1.982 0.174 ----- 1.108 2.408 0.109 RESID 14 (L): -1.455 0.087 0.407 1.026 1.218 -0.257 RESID 15 (T): 4.388 0.121 -2.693 1.615 0.534 0.109 RESID 16 (T): -1.818 0.205 ----- -0.644 1.005 -0.392 RESID 17 (Q): -3.692 0.543 ----- -0.367 1.114 -0.349 RESID 18 (R): -2.402 -0.145 2.896 1.436 -0.330 -0.279 RESID 19 (L): 0.478 ----- ----- 0.907 -1.841 0.464 RESID 20 (P): ----- 0.226 1.410 -0.088 -2.462 ----- RESID 21 (V): 1.324 -0.197 ----- 0.973 1.257 0.076 RESID 22 (S): 5.088 0.180 -3.598 -0.353 1.174 0.201 RESID 23 (R): 2.560 0.148 -2.028 -0.171 0.328 0.254 RESID 24 (I): -2.611 -0.585 0.278 2.980 2.005 -0.298 RESID 25 (K): -0.728 0.082 -1.204 0.891 0.445 0.547 RESID 26 (T): 1.783 0.135 -4.538 0.539 1.968 -0.021 RESID 27 (Y): -2.870 0.256 ----- 0.274 1.580 0.314 RESID 28 (T): -3.523 -0.360 -4.890 0.399 1.248 -0.102 RESID 29 (I): -4.741 -0.032 -3.226 -0.317 2.611 -0.280 RESID 30 (T): 1.133 -0.046 -3.836 0.573 2.025 -0.169 RESID 31 (E): 2.518 0.093 -1.026 -0.150 2.134 0.481 RESID 32 (G): 1.488 ----- ----- 1.199 ----- 0.212 RESID 33 (S): ----- -0.222 0.697 1.253 -4.665 ----- RESID 34 (L): -7.492 -0.063 -0.814 -0.154 -2.049 0.452 RESID 35 (R): 2.721 0.091 1.289 0.543 0.632 -0.735 RESID 36 (C): -2.623 0.150 ----- -1.031 19.321 -0.062 RESID 37 (V): -5.950 -0.253 ----- 0.052 0.503 0.336 RESID 38 (I): -0.131 -0.175 ----- 0.464 0.626 0.095 RESID 39 (F): -2.603 0.310 -0.555 -0.416 1.928 0.077 RESID 40 (I): -2.274 0.274 -1.807 0.616 0.923 0.493 RESID 41 (T): -3.218 0.086 -4.466 0.066 1.732 -0.525 RESID 42 (K): -1.296 0.203 ----- 1.571 1.528 -0.246 RESID 43 (R): -3.200 -0.050 1.120 -0.070 -0.466 0.326 RESID 44 (G): 0.891 ----- -8.005 0.313 ----- -0.094 RESID 45 (L): 1.299 -0.019 0.849 0.186 0.245 -0.646 RESID 46 (K): 1.318 0.177 -3.100 0.582 1.165 0.004 RESID 47 (V): -0.639 0.012 0.799 1.187 -0.638 0.004 RESID 48 (C): -4.962 1.036 -1.362 -3.174 20.925 0.496 RESID 49 (C): -8.350 0.577 ----- -2.627 19.384 0.282 RESID 50 (D): 0.062 -0.073 ----- 1.397 -1.569 -0.331 RESID 51 (P): ----- 0.283 2.412 -0.102 1.026 ----- RESID 52 (Q): 8.079 0.342 0.723 -0.971 4.569 0.032 RESID 53 (A): 4.557 0.062 ----- -0.671 0.781 -0.129 RESID 54 (T): 0.247 -0.033 ----- 0.148 1.141 -0.335 RESID 55 (W): -0.392 0.017 1.596 1.216 0.553 0.016 RESID 56 (V): -0.724 0.390 -0.135 -0.247 0.615 -0.959 RESID 57 (R): -2.654 -0.099 0.592 0.838 2.436 -0.598 RESID 58 (D): -3.432 -0.077 2.502 0.415 -0.808 -0.181 RESID 59 (V): -3.083 -0.130 3.110 0.990 -0.173 0.110 RESID 60 (V): 4.162 -0.138 2.702 1.200 0.996 0.353 RESID 61 (R): 0.110 0.047 1.696 1.197 -0.646 -0.122 RESID 62 (S): 0.231 0.058 3.878 -2.961 7.457 -0.622 RESID 63 (M): -1.788 0.007 3.323 0.208 -1.900 0.164 RESID 64 (D): -3.141 ----- 2.465 2.508 -9.275 -0.093 RESID 65 (R): -1.597 0.376 4.746 0.494 3.135 -0.374 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 60 Average Difference: 0.614 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 61 Average Difference: -0.107 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 2.834 ppm Count: 45 Average Difference: 0.062 +/- 2.865 ppm DATA CS_STAT_INFO CA RMS: 1.636 ppm Count: 64 Average Difference: -0.424 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 5.239 ppm Count: 61 Average Difference: -1.565 +/- 5.042 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 60 Average Difference: 0.048 +/- 0.338 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.393 1.940 RESID 2 (G): CA 52.881 52.881 44.647 8.234 RESID 3 (S): N 119.606 119.606 115.571 4.035 RESID 3 (S): C 171.619 171.619 174.707 -3.088 RESID 3 (S): CA 62.684 62.684 58.910 3.774 RESID 3 (S): CB 62.684 62.684 63.648 -0.964 RESID 3 (S): H 8.031 8.031 8.401 -0.370 RESID 4 (E): N 122.937 122.937 120.055 2.882 RESID 4 (E): C 178.452 178.452 175.174 3.278 RESID 4 (E): CA 57.387 57.387 55.962 1.425 RESID 4 (E): CB 30.575 30.575 30.484 0.091 RESID 4 (E): H 7.979 7.979 8.050 -0.071 RESID 5 (V): N 120.522 120.522 122.912 -2.390 RESID 5 (V): HA 4.269 4.269 4.144 0.125 RESID 5 (V): CA 62.840 62.840 63.175 -0.335 RESID 5 (V): CB 33.194 33.194 32.688 0.506 RESID 5 (V): H 8.185 8.185 8.408 -0.223 RESID 6 (S): N 119.109 119.109 116.350 2.759 RESID 6 (S): HA 4.560 4.560 4.730 -0.170 RESID 6 (S): CA 58.826 58.826 57.254 1.572 RESID 6 (S): CB 64.865 64.865 65.812 -0.947 RESID 6 (S): H 8.340 8.340 7.898 0.442 RESID 7 (D): N 122.786 122.786 121.602 1.184 RESID 7 (D): HA 4.706 4.706 4.569 0.137 RESID 7 (D): C 177.572 177.572 175.780 1.792 RESID 7 (D): CA 54.936 54.936 54.163 0.773 RESID 7 (D): CB 41.984 41.984 41.422 0.562 RESID 7 (D): H 8.347 8.347 8.494 -0.147 RESID 8 (K): N 119.939 119.939 125.221 -5.282 RESID 8 (K): HA 4.407 4.407 4.393 0.014 RESID 8 (K): C 178.323 178.323 175.882 2.441 RESID 8 (K): CA 56.844 56.844 54.948 1.896 RESID 8 (K): CB 31.076 31.076 32.603 -1.527 RESID 8 (K): H 8.060 8.060 8.354 -0.294 RESID 9 (R): N 121.813 121.813 125.821 -4.008 RESID 9 (R): HA 4.469 4.469 4.493 -0.024 RESID 9 (R): C 178.148 178.148 176.023 2.125 RESID 9 (R): CA 56.779 56.779 54.704 2.075 RESID 9 (R): CB 31.062 31.062 31.224 -0.163 RESID 9 (R): H 8.352 8.352 8.101 0.251 RESID 10 (T): N 116.680 116.680 120.965 -4.285 RESID 10 (T): HA 4.487 4.487 4.392 0.095 RESID 10 (T): CA 59.286 59.286 62.551 -3.265 RESID 10 (T): CB 64.412 64.412 68.374 -3.962 RESID 10 (T): H 8.263 8.263 8.464 -0.201 RESID 11 (C): N 124.443 124.443 124.192 0.251 RESID 11 (C): HA 6.292 6.292 4.932 1.360 RESID 11 (C): C 169.873 169.873 174.003 -4.130 RESID 11 (C): CA 55.610 55.610 57.470 -1.860 RESID 11 (C): CB 44.241 44.241 30.087 14.154 RESID 11 (C): H 8.166 8.166 8.018 0.148 RESID 12 (V): N 118.379 118.379 120.645 -2.266 RESID 12 (V): HA 4.713 4.713 4.668 0.045 RESID 12 (V): CA 60.970 60.970 60.628 0.342 RESID 12 (V): CB 35.720 35.720 35.535 0.185 RESID 12 (V): H 9.190 9.190 9.257 -0.067 RESID 13 (S): N 118.231 118.231 118.566 -0.335 RESID 13 (S): HA 5.457 5.457 5.113 0.344 RESID 13 (S): CA 57.815 57.815 56.873 0.942 RESID 13 (S): CB 66.744 66.744 64.943 1.801 RESID 13 (S): H 8.477 8.477 8.271 0.206 RESID 14 (L): N 125.590 125.590 126.432 -0.842 RESID 14 (L): HA 4.816 4.816 4.683 0.133 RESID 14 (L): C 176.497 176.497 175.996 0.501 RESID 14 (L): CA 55.068 55.068 53.977 1.091 RESID 14 (L): CB 45.750 45.750 44.002 1.748 RESID 14 (L): H 9.031 9.031 9.044 -0.013 RESID 15 (T): N 121.083 121.083 116.531 4.552 RESID 15 (T): HA 4.870 4.870 4.815 0.055 RESID 15 (T): C 171.445 171.445 174.108 -2.663 RESID 15 (T): CA 62.607 62.607 61.183 1.424 RESID 15 (T): CB 70.127 70.127 68.958 1.169 RESID 15 (T): H 8.684 8.684 8.495 0.189 RESID 16 (T): N 117.142 117.142 120.322 -3.180 RESID 16 (T): HA 4.724 4.724 4.413 0.311 RESID 16 (T): CA 61.091 61.091 61.677 -0.586 RESID 16 (T): CB 71.260 71.260 69.639 1.621 RESID 16 (T): H 8.114 8.114 8.072 0.042 RESID 17 (Q): N 119.423 119.423 120.313 -0.890 RESID 17 (Q): HA 4.497 4.497 4.060 0.437 RESID 17 (Q): CA 56.561 56.561 57.291 -0.730 RESID 17 (Q): CB 29.844 29.844 28.337 1.507 RESID 17 (Q): H 8.260 8.260 8.568 -0.308 RESID 18 (R): N 119.630 119.630 114.558 5.072 RESID 18 (R): HA 4.507 4.507 4.523 -0.016 RESID 18 (R): C 177.434 177.434 174.507 2.927 RESID 18 (R): CA 57.111 57.111 55.749 1.362 RESID 18 (R): CB 30.895 30.895 31.157 -0.262 RESID 18 (R): H 8.190 8.190 8.501 -0.311 RESID 19 (L): N 125.797 125.797 123.183 2.614 RESID 19 (L): CA 52.241 52.241 51.351 0.890 RESID 19 (L): CB 43.403 43.403 42.238 1.165 RESID 19 (L): H 8.674 8.674 7.832 0.842 RESID 20 (P): HA 4.788 4.788 4.505 0.283 RESID 20 (P): C 177.352 177.352 175.675 1.677 RESID 20 (P): CA 63.146 63.146 63.296 -0.150 RESID 20 (P): CB 29.492 29.492 31.973 -2.481 RESID 21 (V): N 119.308 119.308 118.064 1.244 RESID 21 (V): HA 4.138 4.138 4.488 -0.350 RESID 21 (V): CA 61.308 61.308 60.067 1.241 RESID 21 (V): CB 34.628 34.628 34.937 -0.309 RESID 21 (V): H 7.850 7.850 7.948 -0.098 RESID 22 (S): N 121.709 121.709 119.585 2.124 RESID 22 (S): HA 4.589 4.589 4.556 0.033 RESID 22 (S): C 170.922 170.922 173.955 -3.033 RESID 22 (S): CA 59.316 59.316 58.531 0.785 RESID 22 (S): CB 64.576 64.576 62.247 2.329 RESID 22 (S): H 8.671 8.671 8.565 0.106 RESID 23 (R): N 120.473 120.473 121.715 -1.242 RESID 23 (R): HA 4.579 4.579 4.005 0.574 RESID 23 (R): C 171.215 171.215 174.280 -3.065 RESID 23 (R): CA 55.396 55.396 57.114 -1.718 RESID 23 (R): CB 32.391 32.391 28.972 3.419 RESID 23 (R): H 7.828 7.828 7.876 -0.048 RESID 24 (I): N 120.563 120.563 122.329 -1.766 RESID 24 (I): HA 4.435 4.435 4.753 -0.318 RESID 24 (I): C 176.100 176.100 176.557 -0.457 RESID 24 (I): CA 62.503 62.503 60.179 2.324 RESID 24 (I): CB 39.509 39.509 36.789 2.720 RESID 24 (I): H 8.085 8.085 8.375 -0.290 RESID 25 (K): N 127.474 127.474 127.763 -0.289 RESID 25 (K): HA 4.771 4.771 4.628 0.143 RESID 25 (K): C 173.336 173.336 175.233 -1.897 RESID 25 (K): CA 55.120 55.120 54.734 0.386 RESID 25 (K): CB 35.825 35.825 34.561 1.264 RESID 25 (K): H 8.526 8.526 7.882 0.644 RESID 26 (T): N 114.644 114.644 113.216 1.428 RESID 26 (T): HA 5.512 5.512 5.490 0.022 RESID 26 (T): C 169.422 169.422 173.802 -4.380 RESID 26 (T): CA 60.264 60.264 59.609 0.654 RESID 26 (T): CB 72.098 72.098 70.117 1.981 RESID 26 (T): H 7.998 7.998 7.991 0.007 RESID 27 (Y): N 122.745 122.745 126.031 -3.286 RESID 27 (Y): HA 4.877 4.877 4.652 0.225 RESID 27 (Y): CA 57.331 57.331 57.087 0.243 RESID 27 (Y): CB 42.601 42.601 41.541 1.060 RESID 27 (Y): H 8.848 8.848 8.648 0.200 RESID 28 (T): N 117.167 117.167 119.516 -2.349 RESID 28 (T): HA 5.005 5.005 5.306 -0.301 RESID 28 (T): C 169.027 169.027 173.830 -4.803 RESID 28 (T): CA 61.921 61.921 61.450 0.471 RESID 28 (T): CB 70.988 70.988 70.066 0.922 RESID 28 (T): H 8.532 8.532 8.554 -0.022 RESID 29 (I): N 124.474 124.474 128.721 -4.247 RESID 29 (I): HA 4.352 4.352 4.399 -0.047 RESID 29 (I): C 171.747 171.747 174.896 -3.149 RESID 29 (I): CA 60.205 60.205 60.396 -0.191 RESID 29 (I): CB 42.025 42.025 39.806 2.219 RESID 29 (I): H 8.782 8.782 9.177 -0.395 RESID 30 (T): N 120.157 120.157 118.908 1.249 RESID 30 (T): HA 5.143 5.143 5.429 -0.286 RESID 30 (T): C 170.054 170.054 173.884 -3.830 RESID 30 (T): CA 60.664 60.664 60.011 0.653 RESID 30 (T): CB 71.397 71.397 69.915 1.482 RESID 30 (T): H 8.475 8.475 8.591 -0.116 RESID 31 (E): N 126.425 126.425 124.428 1.997 RESID 31 (E): HA 4.651 4.651 4.635 0.016 RESID 31 (E): C 176.004 176.004 176.722 -0.718 RESID 31 (E): CA 55.212 55.212 55.774 -0.562 RESID 31 (E): CB 31.637 31.637 31.284 0.353 RESID 31 (E): H 8.589 8.589 8.757 -0.168 RESID 32 (G): N 116.534 116.534 114.602 1.932 RESID 32 (G): CA 47.692 47.692 47.218 0.475 RESID 32 (G): H 8.996 8.996 8.900 0.096 RESID 33 (S): HA 4.452 4.452 4.739 -0.287 RESID 33 (S): C 173.267 173.267 172.896 0.371 RESID 33 (S): CA 59.715 59.715 58.135 1.580 RESID 33 (S): CB 59.715 59.715 65.021 -5.306 RESID 34 (L): N 116.305 116.305 124.637 -8.332 RESID 34 (L): HA 4.661 4.661 4.732 -0.071 RESID 34 (L): C 173.314 173.314 174.481 -1.167 RESID 34 (L): CA 55.304 55.304 54.065 1.239 RESID 34 (L): CB 44.132 44.132 44.019 0.113 RESID 34 (L): H 8.425 8.425 8.396 0.029 RESID 35 (R): N 127.474 127.474 125.551 1.923 RESID 35 (R): HA 5.191 5.191 5.507 -0.316 RESID 35 (R): C 175.720 175.720 174.623 1.097 RESID 35 (R): CA 55.304 55.304 54.513 0.791 RESID 35 (R): CB 32.808 32.808 33.349 -0.541 RESID 35 (R): H 8.560 8.560 9.091 -0.531 RESID 36 (C): N 122.335 122.335 121.736 0.599 RESID 36 (C): HA 5.849 5.849 5.676 0.173 RESID 36 (C): CA 55.839 55.839 57.378 -1.539 RESID 36 (C): CB 50.065 50.065 31.320 18.745 RESID 36 (C): H 9.179 9.179 9.127 0.052 RESID 37 (V): N 122.327 122.327 126.807 -4.480 RESID 37 (V): HA 4.753 4.753 5.130 -0.377 RESID 37 (V): CA 61.106 61.106 60.868 0.238 RESID 37 (V): CB 35.159 35.159 34.961 0.198 RESID 37 (V): H 9.308 9.308 9.129 0.179 RESID 38 (I): N 126.295 126.295 126.067 0.228 RESID 38 (I): HA 4.848 4.848 4.812 0.036 RESID 38 (I): CA 60.480 60.480 60.335 0.145 RESID 38 (I): CB 40.891 40.891 40.008 0.883 RESID 38 (I): H 9.014 9.014 9.051 -0.037 RESID 39 (F): N 124.882 124.882 127.357 -2.475 RESID 39 (F): HA 5.307 5.307 5.156 0.151 RESID 39 (F): C 174.855 174.855 175.326 -0.471 RESID 39 (F): CA 56.498 56.498 56.361 0.137 RESID 39 (F): CB 41.507 41.507 39.903 1.604 RESID 39 (F): H 9.700 9.700 9.696 0.004 RESID 40 (I): N 124.722 124.722 126.956 -2.234 RESID 40 (I): HA 4.722 4.722 4.391 0.331 RESID 40 (I): C 173.603 173.603 175.360 -1.757 RESID 40 (I): CA 61.736 61.736 61.246 0.490 RESID 40 (I): CB 38.911 38.911 38.168 0.743 RESID 40 (I): H 9.313 9.313 9.160 0.153 RESID 41 (T): N 116.571 116.571 118.667 -2.096 RESID 41 (T): HA 4.988 4.988 4.854 0.134 RESID 41 (T): C 171.363 171.363 175.247 -3.884 RESID 41 (T): CA 59.776 59.776 59.782 -0.006 RESID 41 (T): CB 72.930 72.930 71.728 1.202 RESID 41 (T): H 8.593 8.593 9.229 -0.636 RESID 42 (K): N 116.228 116.228 120.659 -4.431 RESID 42 (K): HA 4.407 4.407 4.218 0.189 RESID 42 (K): CA 59.500 59.500 57.724 1.776 RESID 42 (K): CB 33.333 33.333 31.277 2.056 RESID 42 (K): H 8.597 8.597 8.837 -0.240 RESID 43 (R): N 113.916 113.916 117.605 -3.689 RESID 43 (R): HA 4.651 4.651 4.716 -0.065 RESID 43 (R): C 176.160 176.160 175.275 0.885 RESID 43 (R): CA 55.212 55.212 55.227 -0.015 RESID 43 (R): CB 31.550 31.550 31.519 0.031 RESID 43 (R): H 7.753 7.753 7.438 0.315 RESID 44 (G): N 107.712 107.712 107.362 0.350 RESID 44 (G): C 163.798 163.798 172.054 -8.256 RESID 44 (G): CA 46.122 46.122 45.196 0.926 RESID 44 (G): H 7.498 7.498 7.845 -0.347 RESID 45 (L): N 120.948 120.948 120.070 0.878 RESID 45 (L): HA 5.531 5.531 5.380 0.151 RESID 45 (L): C 175.801 175.801 175.085 0.716 RESID 45 (L): CA 54.201 54.201 54.063 0.138 RESID 45 (L): CB 47.446 47.446 46.486 0.960 RESID 45 (L): H 8.374 8.374 8.447 -0.073 RESID 46 (K): N 124.968 124.968 123.681 1.287 RESID 46 (K): HA 5.333 5.333 4.995 0.338 RESID 46 (K): C 171.169 171.169 174.049 -2.880 RESID 46 (K): CA 55.855 55.855 54.757 1.099 RESID 46 (K): CB 36.746 36.746 35.251 1.496 RESID 46 (K): H 9.115 9.115 9.133 -0.018 RESID 47 (V): N 126.006 126.006 127.052 -1.046 RESID 47 (V): HA 5.253 5.253 5.304 -0.051 RESID 47 (V): C 173.892 173.892 173.140 0.752 RESID 47 (V): CA 60.940 60.940 59.910 1.030 RESID 47 (V): CB 34.851 34.851 35.432 -0.581 RESID 47 (V): H 9.221 9.221 9.235 -0.014 RESID 48 (C): N 123.279 123.279 128.328 -5.049 RESID 48 (C): HA 6.040 6.040 4.989 1.050 RESID 48 (C): C 172.554 172.554 173.782 -1.228 RESID 48 (C): CA 55.181 55.181 58.122 -2.941 RESID 48 (C): CB 48.662 48.662 28.128 20.534 RESID 48 (C): H 9.201 9.201 9.082 0.119 RESID 49 (C): N 119.872 119.872 128.575 -8.703 RESID 49 (C): HA 5.679 5.679 5.180 0.499 RESID 49 (C): CA 56.214 56.214 58.565 -2.351 RESID 49 (C): CB 48.015 48.015 28.642 19.373 RESID 49 (C): H 9.117 9.117 9.014 0.103 RESID 50 (D): N 123.093 123.093 124.260 -1.167 RESID 50 (D): HA 5.162 5.162 5.062 0.100 RESID 50 (D): CA 52.869 52.869 51.852 1.017 RESID 50 (D): CB 42.838 42.838 44.507 -1.669 RESID 50 (D): H 8.837 8.837 9.253 -0.416 RESID 51 (P): HA 4.725 4.725 4.695 0.030 RESID 51 (P): C 178.489 178.489 177.391 1.098 RESID 51 (P): CA 63.575 63.575 63.636 -0.061 RESID 51 (P): CB 32.550 32.550 31.439 1.111 RESID 52 (Q): N 120.594 120.594 115.653 4.941 RESID 52 (Q): HA 4.368 4.368 3.925 0.443 RESID 52 (Q): C 175.779 175.779 176.247 -0.468 RESID 52 (Q): CA 56.155 56.155 58.667 -2.512 RESID 52 (Q): CB 30.069 30.069 27.142 2.927 RESID 52 (Q): H 8.504 8.504 8.649 -0.145 RESID 53 (A): N 124.936 124.936 121.972 2.964 RESID 53 (A): HA 4.342 4.342 4.095 0.247 RESID 53 (A): CA 53.214 53.214 53.456 -0.242 RESID 53 (A): CB 19.978 19.978 17.847 2.131 RESID 53 (A): H 8.290 8.290 8.311 -0.021 RESID 54 (T): N 112.200 112.200 107.984 4.216 RESID 54 (T): HA 4.318 4.318 3.820 0.498 RESID 54 (T): CA 62.594 62.594 64.013 -1.419 RESID 54 (T): CB 70.341 70.341 67.087 3.254 RESID 54 (T): H 8.011 8.011 8.381 -0.370 RESID 55 (W): N 122.937 122.937 119.195 3.742 RESID 55 (W): HA 4.803 4.803 4.473 0.330 RESID 55 (W): C 176.602 176.602 176.682 -0.080 RESID 55 (W): CA 57.651 57.651 59.248 -1.597 RESID 55 (W): CB 30.105 30.105 29.707 0.397 RESID 55 (W): H 7.979 7.979 8.034 -0.055 RESID 56 (V): N 121.829 121.829 117.397 4.432 RESID 56 (V): HA 4.031 4.031 4.302 -0.271 RESID 56 (V): C 175.779 175.779 175.728 0.051 RESID 56 (V): CA 63.060 63.060 60.283 2.777 RESID 56 (V): CB 33.012 33.012 33.651 -0.639 RESID 56 (V): H 7.817 7.817 7.673 0.144 RESID 57 (R): N 123.817 123.817 122.676 1.141 RESID 57 (R): HA 4.305 4.305 4.319 -0.014 RESID 57 (R): C 176.484 176.484 175.704 0.780 RESID 57 (R): CA 56.741 56.741 55.682 1.059 RESID 57 (R): CB 31.502 31.502 30.818 0.684 RESID 57 (R): H 8.087 8.087 8.527 -0.440 RESID 58 (D): N 121.452 121.452 121.907 -0.455 RESID 58 (D): HA 4.717 4.717 4.706 0.011 RESID 58 (D): C 177.508 177.508 176.202 1.306 RESID 58 (D): CA 54.966 54.966 54.193 0.773 RESID 58 (D): CB 42.021 42.021 40.176 1.845 RESID 58 (D): H 8.240 8.240 8.551 -0.311 RESID 59 (V): N 120.104 120.104 121.639 -1.535 RESID 59 (V): HA 4.167 4.167 4.058 0.109 RESID 59 (V): C 177.636 177.636 175.516 2.120 RESID 59 (V): CA 63.146 63.146 62.049 1.097 RESID 59 (V): CB 33.377 33.377 32.570 0.807 RESID 59 (V): H 8.059 8.059 7.888 0.171 RESID 60 (V): N 123.394 123.394 120.522 2.872 RESID 60 (V): HA 4.143 4.143 3.937 0.206 RESID 60 (V): C 177.956 177.956 175.469 2.487 RESID 60 (V): CA 63.452 63.452 62.934 0.518 RESID 60 (V): CB 33.012 33.012 31.221 1.791 RESID 60 (V): H 8.115 8.115 7.782 0.333 RESID 61 (R): N 124.402 124.402 128.183 -3.781 RESID 61 (R): HA 4.633 4.633 4.193 0.440 RESID 61 (R): C 177.786 177.786 175.068 2.718 RESID 61 (R): CA 56.713 56.713 56.615 0.098 RESID 61 (R): CB 31.306 31.306 28.708 2.598 RESID 61 (R): H 8.350 8.350 8.492 -0.142 RESID 62 (S): N 121.629 121.629 117.156 4.473 RESID 62 (S): HA 4.579 4.579 4.399 0.180 RESID 62 (S): C 177.687 177.687 174.642 3.045 RESID 62 (S): CA 56.270 56.270 57.953 -1.683 RESID 62 (S): CB 70.537 70.537 64.029 6.508 RESID 62 (S): H 8.253 8.253 8.593 -0.340 RESID 63 (M): N 121.452 121.452 119.627 1.825 RESID 63 (M): HA 4.706 4.706 4.202 0.504 RESID 63 (M): C 177.252 177.252 174.065 3.187 RESID 63 (M): CA 54.861 54.861 56.455 -1.593 RESID 63 (M): CB 31.514 31.514 32.195 -0.681 RESID 63 (M): H 8.245 8.245 7.616 0.629 RESID 64 (D): N 120.811 120.811 125.713 -4.902 RESID 64 (D): C 177.786 177.786 175.730 2.056 RESID 64 (D): CA 56.468 56.468 52.812 3.656 RESID 64 (D): CB 33.377 33.377 43.099 -9.722 RESID 64 (D): H 8.251 8.251 8.475 -0.224 RESID 65 (R): N 120.563 120.563 120.427 0.136 RESID 65 (R): HA 4.469 4.469 4.179 0.290 RESID 65 (R): C 179.397 179.397 176.953 2.444 RESID 65 (R): CA 57.080 57.080 57.013 0.068 RESID 65 (R): CB 33.510 33.510 30.869 2.641 RESID 65 (R): H 8.145 8.145 8.423 -0.278 N HA C CA CB H RESID 3 (S): 4.035 ----- -3.088 3.774 -0.964 -0.370 RESID 4 (E): 2.882 ----- 3.278 1.425 0.091 -0.071 RESID 5 (V): -2.390 0.125 ----- -0.335 0.506 -0.223 RESID 6 (S): 2.759 -0.170 ----- 1.572 -0.947 0.442 RESID 7 (D): 1.184 0.137 1.792 0.773 0.562 -0.147 RESID 8 (K): -5.282 0.014 2.441 1.896 -1.527 -0.294 RESID 9 (R): -4.008 -0.024 2.125 2.075 -0.163 0.251 RESID 10 (T): -4.285 0.095 ----- -3.265 -3.962 -0.201 RESID 11 (C): 0.251 1.360 -4.130 -1.860 14.154 0.148 RESID 12 (V): -2.266 0.045 ----- 0.342 0.185 -0.067 RESID 13 (S): -0.335 0.344 ----- 0.942 1.801 0.206 RESID 14 (L): -0.842 0.133 0.501 1.091 1.748 -0.013 RESID 15 (T): 4.552 0.055 -2.663 1.424 1.169 0.189 RESID 16 (T): -3.180 0.311 ----- -0.586 1.621 0.042 RESID 17 (Q): -0.890 0.437 ----- -0.730 1.507 -0.308 RESID 18 (R): 5.072 -0.016 2.927 1.362 -0.262 -0.311 RESID 19 (L): 2.614 ----- ----- 0.890 1.165 0.842 RESID 20 (P): ----- 0.283 1.677 -0.150 -2.481 ----- RESID 21 (V): 1.244 -0.350 ----- 1.241 -0.309 -0.098 RESID 22 (S): 2.124 0.033 -3.033 0.785 2.329 0.106 RESID 23 (R): -1.242 0.574 -3.065 -1.718 3.419 -0.048 RESID 24 (I): -1.766 -0.318 -0.457 2.324 2.720 -0.290 RESID 25 (K): -0.289 0.143 -1.897 0.386 1.264 0.644 RESID 26 (T): 1.428 0.022 -4.380 0.654 1.981 0.007 RESID 27 (Y): -3.286 0.225 ----- 0.243 1.060 0.200 RESID 28 (T): -2.349 -0.301 -4.803 0.471 0.922 -0.022 RESID 29 (I): -4.247 -0.047 -3.149 -0.191 2.219 -0.395 RESID 30 (T): 1.249 -0.286 -3.830 0.653 1.482 -0.116 RESID 31 (E): 1.997 0.016 -0.718 -0.562 0.353 -0.168 RESID 32 (G): 1.932 ----- ----- 0.475 ----- 0.096 RESID 33 (S): ----- -0.287 0.371 1.580 -5.306 ----- RESID 34 (L): -8.332 -0.071 -1.167 1.239 0.113 0.029 RESID 35 (R): 1.923 -0.316 1.097 0.791 -0.541 -0.531 RESID 36 (C): 0.599 0.173 ----- -1.539 18.745 0.052 RESID 37 (V): -4.480 -0.377 ----- 0.238 0.198 0.179 RESID 38 (I): 0.228 0.036 ----- 0.145 0.883 -0.037 RESID 39 (F): -2.475 0.151 -0.471 0.137 1.604 0.004 RESID 40 (I): -2.234 0.331 -1.757 0.490 0.743 0.153 RESID 41 (T): -2.096 0.134 -3.884 -0.006 1.202 -0.636 RESID 42 (K): -4.431 0.189 ----- 1.776 2.056 -0.240 RESID 43 (R): -3.689 -0.065 0.885 -0.015 0.031 0.315 RESID 44 (G): 0.350 ----- -8.256 0.926 ----- -0.347 RESID 45 (L): 0.878 0.151 0.716 0.138 0.960 -0.073 RESID 46 (K): 1.287 0.338 -2.880 1.099 1.496 -0.018 RESID 47 (V): -1.046 -0.051 0.752 1.030 -0.581 -0.014 RESID 48 (C): -5.049 1.050 -1.228 -2.941 20.534 0.119 RESID 49 (C): -8.703 0.499 ----- -2.351 19.373 0.103 RESID 50 (D): -1.167 0.100 ----- 1.017 -1.669 -0.416 RESID 51 (P): ----- 0.030 1.098 -0.061 1.111 ----- RESID 52 (Q): 4.941 0.443 -0.468 -2.512 2.927 -0.145 RESID 53 (A): 2.964 0.247 ----- -0.242 2.131 -0.021 RESID 54 (T): 4.216 0.498 ----- -1.419 3.254 -0.370 RESID 55 (W): 3.742 0.330 -0.080 -1.597 0.397 -0.055 RESID 56 (V): 4.432 -0.271 0.051 2.777 -0.639 0.144 RESID 57 (R): 1.141 -0.014 0.780 1.059 0.684 -0.440 RESID 58 (D): -0.455 0.011 1.306 0.773 1.845 -0.311 RESID 59 (V): -1.535 0.109 2.120 1.097 0.807 0.171 RESID 60 (V): 2.872 0.206 2.487 0.518 1.791 0.333 RESID 61 (R): -3.781 0.440 2.718 0.098 2.598 -0.142 RESID 62 (S): 4.473 0.180 3.045 -1.683 6.508 -0.340 RESID 63 (M): 1.825 0.504 3.187 -1.593 -0.681 0.629 RESID 64 (D): -4.902 ----- 2.056 3.656 -9.722 -0.224 RESID 65 (R): 0.136 0.290 2.444 0.068 2.641 -0.278 DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 60 Average Difference: 0.362 +/- 3.261 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 61 Average Difference: -0.157 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 2.648 ppm Count: 45 Average Difference: 0.302 +/- 2.661 ppm DATA CS_STAT_INFO CA RMS: 1.763 ppm Count: 64 Average Difference: -0.443 +/- 1.720 ppm DATA CS_STAT_INFO CB RMS: 5.212 ppm Count: 61 Average Difference: -1.756 +/- 4.948 ppm DATA CS_STAT_INFO HN RMS: 0.285 ppm Count: 60 Average Difference: 0.040 +/- 0.285 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.110 2.223 RESID 2 (G): CA 52.881 52.881 45.064 7.817 RESID 3 (S): N 119.606 119.606 118.182 1.424 RESID 3 (S): C 171.619 171.619 172.793 -1.174 RESID 3 (S): CA 62.684 62.684 58.215 4.469 RESID 3 (S): CB 62.684 62.684 64.782 -2.098 RESID 3 (S): H 8.031 8.031 8.429 -0.398 RESID 4 (E): N 122.937 122.937 123.637 -0.700 RESID 4 (E): C 178.452 178.452 176.717 1.735 RESID 4 (E): CA 57.387 57.387 55.832 1.555 RESID 4 (E): CB 30.575 30.575 30.249 0.326 RESID 4 (E): H 7.979 7.979 8.244 -0.265 RESID 5 (V): N 120.522 120.522 120.563 -0.041 RESID 5 (V): HA 4.269 4.269 4.248 0.021 RESID 5 (V): CA 62.840 62.840 62.629 0.211 RESID 5 (V): CB 33.194 33.194 32.374 0.820 RESID 5 (V): H 8.185 8.185 8.339 -0.154 RESID 6 (S): N 119.109 119.109 118.841 0.268 RESID 6 (S): HA 4.560 4.560 4.755 -0.195 RESID 6 (S): CA 58.826 58.826 57.700 1.127 RESID 6 (S): CB 64.865 64.865 64.518 0.347 RESID 6 (S): H 8.340 8.340 8.391 -0.051 RESID 7 (D): N 122.786 122.786 122.420 0.366 RESID 7 (D): HA 4.706 4.706 4.979 -0.273 RESID 7 (D): C 177.572 177.572 175.890 1.682 RESID 7 (D): CA 54.936 54.936 53.705 1.231 RESID 7 (D): CB 41.984 41.984 41.840 0.144 RESID 7 (D): H 8.347 8.347 8.436 -0.089 RESID 8 (K): N 119.939 119.939 118.462 1.477 RESID 8 (K): HA 4.407 4.407 4.229 0.178 RESID 8 (K): C 178.323 178.323 176.424 1.899 RESID 8 (K): CA 56.844 56.844 57.183 -0.339 RESID 8 (K): CB 31.076 31.076 33.219 -2.143 RESID 8 (K): H 8.060 8.060 8.428 -0.368 RESID 9 (R): N 121.813 121.813 120.677 1.136 RESID 9 (R): HA 4.469 4.469 4.492 -0.023 RESID 9 (R): C 178.148 178.148 176.122 2.026 RESID 9 (R): CA 56.779 56.779 54.507 2.272 RESID 9 (R): CB 31.062 31.062 30.419 0.643 RESID 9 (R): H 8.352 8.352 7.637 0.715 RESID 10 (T): N 116.680 116.680 115.405 1.275 RESID 10 (T): HA 4.487 4.487 4.618 -0.131 RESID 10 (T): CA 59.286 59.286 61.511 -2.225 RESID 10 (T): CB 64.412 64.412 69.316 -4.904 RESID 10 (T): H 8.263 8.263 8.016 0.247 RESID 11 (C): N 124.443 124.443 125.740 -1.297 RESID 11 (C): HA 6.292 6.292 5.267 1.025 RESID 11 (C): C 169.873 169.873 173.867 -3.994 RESID 11 (C): CA 55.610 55.610 57.204 -1.594 RESID 11 (C): CB 44.241 44.241 30.212 14.029 RESID 11 (C): H 8.166 8.166 8.704 -0.538 RESID 12 (V): N 118.379 118.379 119.760 -1.381 RESID 12 (V): HA 4.713 4.713 4.744 -0.031 RESID 12 (V): CA 60.970 60.970 59.645 1.325 RESID 12 (V): CB 35.720 35.720 35.111 0.609 RESID 12 (V): H 9.190 9.190 9.295 -0.105 RESID 13 (S): N 118.231 118.231 118.285 -0.054 RESID 13 (S): HA 5.457 5.457 5.312 0.145 RESID 13 (S): CA 57.815 57.815 57.157 0.658 RESID 13 (S): CB 66.744 66.744 64.900 1.844 RESID 13 (S): H 8.477 8.477 8.243 0.234 RESID 14 (L): N 125.590 125.590 126.781 -1.191 RESID 14 (L): HA 4.816 4.816 4.666 0.150 RESID 14 (L): C 176.497 176.497 176.101 0.396 RESID 14 (L): CA 55.068 55.068 54.035 1.033 RESID 14 (L): CB 45.750 45.750 44.731 1.019 RESID 14 (L): H 9.031 9.031 9.185 -0.154 RESID 15 (T): N 121.083 121.083 120.470 0.613 RESID 15 (T): HA 4.870 4.870 4.589 0.281 RESID 15 (T): C 171.445 171.445 174.120 -2.675 RESID 15 (T): CA 62.607 62.607 62.415 0.192 RESID 15 (T): CB 70.127 70.127 69.683 0.444 RESID 15 (T): H 8.684 8.684 8.498 0.186 RESID 16 (T): N 117.142 117.142 120.066 -2.924 RESID 16 (T): HA 4.724 4.724 4.450 0.274 RESID 16 (T): CA 61.091 61.091 61.359 -0.268 RESID 16 (T): CB 71.260 71.260 69.365 1.895 RESID 16 (T): H 8.114 8.114 8.153 -0.039 RESID 17 (Q): N 119.423 119.423 121.337 -1.914 RESID 17 (Q): HA 4.497 4.497 4.056 0.441 RESID 17 (Q): CA 56.561 56.561 57.178 -0.617 RESID 17 (Q): CB 29.844 29.844 28.828 1.016 RESID 17 (Q): H 8.260 8.260 8.566 -0.306 RESID 18 (R): N 119.630 119.630 117.645 1.985 RESID 18 (R): HA 4.507 4.507 4.362 0.145 RESID 18 (R): C 177.434 177.434 174.851 2.583 RESID 18 (R): CA 57.111 57.111 55.845 1.266 RESID 18 (R): CB 30.895 30.895 31.015 -0.120 RESID 18 (R): H 8.190 8.190 8.493 -0.303 RESID 19 (L): N 125.797 125.797 124.462 1.335 RESID 19 (L): CA 52.241 52.241 52.136 0.104 RESID 19 (L): CB 43.403 43.403 41.196 2.207 RESID 19 (L): H 8.674 8.674 7.732 0.942 RESID 20 (P): HA 4.788 4.788 4.390 0.398 RESID 20 (P): C 177.352 177.352 176.327 1.025 RESID 20 (P): CA 63.146 63.146 62.666 0.480 RESID 20 (P): CB 29.492 29.492 32.080 -2.588 RESID 21 (V): N 119.308 119.308 118.268 1.040 RESID 21 (V): HA 4.138 4.138 4.344 -0.206 RESID 21 (V): CA 61.308 61.308 60.679 0.629 RESID 21 (V): CB 34.628 34.628 33.051 1.577 RESID 21 (V): H 7.850 7.850 7.945 -0.095 RESID 22 (S): N 121.709 121.709 117.416 4.293 RESID 22 (S): HA 4.589 4.589 4.245 0.344 RESID 22 (S): C 170.922 170.922 174.582 -3.660 RESID 22 (S): CA 59.316 59.316 60.391 -1.075 RESID 22 (S): CB 64.576 64.576 63.177 1.399 RESID 22 (S): H 8.671 8.671 8.649 0.022 RESID 23 (R): N 120.473 120.473 114.906 5.567 RESID 23 (R): HA 4.579 4.579 4.365 0.214 RESID 23 (R): C 171.215 171.215 173.820 -2.605 RESID 23 (R): CA 55.396 55.396 55.264 0.132 RESID 23 (R): CB 32.391 32.391 32.527 -0.136 RESID 23 (R): H 7.828 7.828 7.699 0.129 RESID 24 (I): N 120.563 120.563 121.858 -1.295 RESID 24 (I): HA 4.435 4.435 4.846 -0.411 RESID 24 (I): C 176.100 176.100 175.966 0.134 RESID 24 (I): CA 62.503 62.503 59.122 3.381 RESID 24 (I): CB 39.509 39.509 36.643 2.866 RESID 24 (I): H 8.085 8.085 8.461 -0.376 RESID 25 (K): N 127.474 127.474 126.055 1.419 RESID 25 (K): HA 4.771 4.771 4.683 0.088 RESID 25 (K): C 173.336 173.336 174.666 -1.330 RESID 25 (K): CA 55.120 55.120 53.904 1.216 RESID 25 (K): CB 35.825 35.825 35.653 0.173 RESID 25 (K): H 8.526 8.526 8.121 0.405 RESID 26 (T): N 114.644 114.644 114.190 0.454 RESID 26 (T): HA 5.512 5.512 5.556 -0.044 RESID 26 (T): C 169.422 169.422 174.097 -4.675 RESID 26 (T): CA 60.264 60.264 60.034 0.230 RESID 26 (T): CB 72.098 72.098 70.122 1.976 RESID 26 (T): H 7.998 7.998 8.290 -0.292 RESID 27 (Y): N 122.745 122.745 124.985 -2.240 RESID 27 (Y): HA 4.877 4.877 4.659 0.218 RESID 27 (Y): CA 57.331 57.331 57.529 -0.198 RESID 27 (Y): CB 42.601 42.601 41.148 1.452 RESID 27 (Y): H 8.848 8.848 8.803 0.045 RESID 28 (T): N 117.167 117.167 115.911 1.256 RESID 28 (T): HA 5.005 5.005 5.528 -0.523 RESID 28 (T): C 169.027 169.027 174.149 -5.122 RESID 28 (T): CA 61.921 61.921 60.349 1.572 RESID 28 (T): CB 70.988 70.988 69.879 1.109 RESID 28 (T): H 8.532 8.532 8.463 0.069 RESID 29 (I): N 124.474 124.474 128.182 -3.708 RESID 29 (I): HA 4.352 4.352 4.302 0.050 RESID 29 (I): C 171.747 171.747 175.418 -3.671 RESID 29 (I): CA 60.205 60.205 60.780 -0.575 RESID 29 (I): CB 42.025 42.025 39.885 2.140 RESID 29 (I): H 8.782 8.782 9.035 -0.253 RESID 30 (T): N 120.157 120.157 119.387 0.770 RESID 30 (T): HA 5.143 5.143 5.000 0.143 RESID 30 (T): C 170.054 170.054 173.764 -3.710 RESID 30 (T): CA 60.664 60.664 60.097 0.567 RESID 30 (T): CB 71.397 71.397 69.400 1.997 RESID 30 (T): H 8.475 8.475 8.638 -0.163 RESID 31 (E): N 126.425 126.425 125.229 1.196 RESID 31 (E): HA 4.651 4.651 4.423 0.228 RESID 31 (E): C 176.004 176.004 177.046 -1.042 RESID 31 (E): CA 55.212 55.212 55.300 -0.088 RESID 31 (E): CB 31.637 31.637 29.267 2.370 RESID 31 (E): H 8.589 8.589 8.115 0.474 RESID 32 (G): N 116.534 116.534 114.252 2.282 RESID 32 (G): CA 47.692 47.692 45.343 2.349 RESID 32 (G): H 8.996 8.996 8.643 0.353 RESID 33 (S): HA 4.452 4.452 3.968 0.484 RESID 33 (S): C 173.267 173.267 172.613 0.654 RESID 33 (S): CA 59.715 59.715 58.123 1.592 RESID 33 (S): CB 59.715 59.715 63.409 -3.694 RESID 34 (L): N 116.305 116.305 120.601 -4.296 RESID 34 (L): HA 4.661 4.661 4.792 -0.131 RESID 34 (L): C 173.314 173.314 174.629 -1.315 RESID 34 (L): CA 55.304 55.304 55.071 0.233 RESID 34 (L): CB 44.132 44.132 45.138 -1.006 RESID 34 (L): H 8.425 8.425 7.733 0.692 RESID 35 (R): N 127.474 127.474 125.107 2.367 RESID 35 (R): HA 5.191 5.191 5.124 0.067 RESID 35 (R): C 175.720 175.720 174.527 1.193 RESID 35 (R): CA 55.304 55.304 54.713 0.591 RESID 35 (R): CB 32.808 32.808 32.114 0.694 RESID 35 (R): H 8.560 8.560 9.173 -0.613 RESID 36 (C): N 122.335 122.335 125.463 -3.128 RESID 36 (C): HA 5.849 5.849 5.637 0.212 RESID 36 (C): CA 55.839 55.839 57.051 -1.212 RESID 36 (C): CB 50.065 50.065 30.264 19.801 RESID 36 (C): H 9.179 9.179 9.217 -0.038 RESID 37 (V): N 122.327 122.327 129.437 -7.110 RESID 37 (V): HA 4.753 4.753 5.019 -0.266 RESID 37 (V): CA 61.106 61.106 61.029 0.077 RESID 37 (V): CB 35.159 35.159 34.066 1.093 RESID 37 (V): H 9.308 9.308 9.035 0.273 RESID 38 (I): N 126.295 126.295 126.975 -0.680 RESID 38 (I): HA 4.848 4.848 4.832 0.016 RESID 38 (I): CA 60.480 60.480 60.216 0.264 RESID 38 (I): CB 40.891 40.891 39.929 0.962 RESID 38 (I): H 9.014 9.014 9.072 -0.058 RESID 39 (F): N 124.882 124.882 127.362 -2.480 RESID 39 (F): HA 5.307 5.307 5.146 0.161 RESID 39 (F): C 174.855 174.855 175.565 -0.710 RESID 39 (F): CA 56.498 56.498 56.515 -0.017 RESID 39 (F): CB 41.507 41.507 39.942 1.565 RESID 39 (F): H 9.700 9.700 9.596 0.104 RESID 40 (I): N 124.722 124.722 126.490 -1.768 RESID 40 (I): HA 4.722 4.722 4.550 0.172 RESID 40 (I): C 173.603 173.603 176.164 -2.561 RESID 40 (I): CA 61.736 61.736 61.008 0.728 RESID 40 (I): CB 38.911 38.911 38.224 0.687 RESID 40 (I): H 9.313 9.313 8.766 0.547 RESID 41 (T): N 116.571 116.571 120.175 -3.604 RESID 41 (T): HA 4.988 4.988 4.900 0.088 RESID 41 (T): C 171.363 171.363 175.769 -4.406 RESID 41 (T): CA 59.776 59.776 59.610 0.166 RESID 41 (T): CB 72.930 72.930 71.487 1.443 RESID 41 (T): H 8.593 8.593 9.145 -0.552 RESID 42 (K): N 116.228 116.228 117.334 -1.106 RESID 42 (K): HA 4.407 4.407 4.104 0.303 RESID 42 (K): CA 59.500 59.500 58.121 1.379 RESID 42 (K): CB 33.333 33.333 32.098 1.235 RESID 42 (K): H 8.597 8.597 8.713 -0.116 RESID 43 (R): N 113.916 113.916 119.340 -5.424 RESID 43 (R): HA 4.651 4.651 4.518 0.133 RESID 43 (R): C 176.160 176.160 175.140 1.020 RESID 43 (R): CA 55.212 55.212 55.618 -0.406 RESID 43 (R): CB 31.550 31.550 30.709 0.841 RESID 43 (R): H 7.753 7.753 7.491 0.262 RESID 44 (G): N 107.712 107.712 107.949 -0.237 RESID 44 (G): C 163.798 163.798 171.573 -7.775 RESID 44 (G): CA 46.122 46.122 45.216 0.906 RESID 44 (G): H 7.498 7.498 7.866 -0.368 RESID 45 (L): N 120.948 120.948 120.207 0.741 RESID 45 (L): HA 5.531 5.531 5.676 -0.145 RESID 45 (L): C 175.801 175.801 175.451 0.350 RESID 45 (L): CA 54.201 54.201 53.800 0.401 RESID 45 (L): CB 47.446 47.446 45.795 1.651 RESID 45 (L): H 8.374 8.374 9.008 -0.634 RESID 46 (K): N 124.968 124.968 124.624 0.344 RESID 46 (K): HA 5.333 5.333 5.007 0.326 RESID 46 (K): C 171.169 171.169 174.136 -2.967 RESID 46 (K): CA 55.855 55.855 55.043 0.812 RESID 46 (K): CB 36.746 36.746 35.683 1.063 RESID 46 (K): H 9.115 9.115 9.136 -0.021 RESID 47 (V): N 126.006 126.006 126.913 -0.907 RESID 47 (V): HA 5.253 5.253 5.520 -0.267 RESID 47 (V): C 173.892 173.892 173.149 0.743 RESID 47 (V): CA 60.940 60.940 59.650 1.290 RESID 47 (V): CB 34.851 34.851 35.540 -0.689 RESID 47 (V): H 9.221 9.221 9.303 -0.082 RESID 48 (C): N 123.279 123.279 128.296 -5.017 RESID 48 (C): HA 6.040 6.040 5.237 0.803 RESID 48 (C): C 172.554 172.554 173.932 -1.378 RESID 48 (C): CA 55.181 55.181 58.016 -2.835 RESID 48 (C): CB 48.662 48.662 28.650 20.012 RESID 48 (C): H 9.201 9.201 8.788 0.413 RESID 49 (C): N 119.872 119.872 128.631 -8.759 RESID 49 (C): HA 5.679 5.679 5.137 0.542 RESID 49 (C): CA 56.214 56.214 58.429 -2.215 RESID 49 (C): CB 48.015 48.015 29.382 18.633 RESID 49 (C): H 9.117 9.117 8.736 0.381 RESID 50 (D): N 123.093 123.093 122.647 0.446 RESID 50 (D): HA 5.162 5.162 5.081 0.081 RESID 50 (D): CA 52.869 52.869 51.485 1.384 RESID 50 (D): CB 42.838 42.838 44.198 -1.360 RESID 50 (D): H 8.837 8.837 9.154 -0.317 RESID 51 (P): HA 4.725 4.725 4.627 0.098 RESID 51 (P): C 178.489 178.489 176.045 2.444 RESID 51 (P): CA 63.575 63.575 62.835 0.740 RESID 51 (P): CB 32.550 32.550 30.349 2.201 RESID 52 (Q): N 120.594 120.594 112.467 8.127 RESID 52 (Q): HA 4.368 4.368 3.450 0.918 RESID 52 (Q): C 175.779 175.779 174.457 1.322 RESID 52 (Q): CA 56.155 56.155 56.161 -0.006 RESID 52 (Q): CB 30.069 30.069 25.093 4.976 RESID 52 (Q): H 8.504 8.504 8.189 0.315 RESID 53 (A): N 124.936 124.936 118.921 6.015 RESID 53 (A): HA 4.342 4.342 4.324 0.018 RESID 53 (A): CA 53.214 53.214 53.533 -0.319 RESID 53 (A): CB 19.978 19.978 19.222 0.756 RESID 53 (A): H 8.290 8.290 7.816 0.474 RESID 54 (T): N 112.200 112.200 111.376 0.824 RESID 54 (T): HA 4.318 4.318 4.421 -0.103 RESID 54 (T): CA 62.594 62.594 63.249 -0.655 RESID 54 (T): CB 70.341 70.341 70.213 0.128 RESID 54 (T): H 8.011 8.011 8.328 -0.317 RESID 55 (W): N 122.937 122.937 119.230 3.707 RESID 55 (W): HA 4.803 4.803 4.319 0.484 RESID 55 (W): C 176.602 176.602 176.007 0.595 RESID 55 (W): CA 57.651 57.651 58.336 -0.685 RESID 55 (W): CB 30.105 30.105 26.049 4.056 RESID 55 (W): H 7.979 7.979 8.371 -0.392 RESID 56 (V): N 121.829 121.829 118.643 3.186 RESID 56 (V): HA 4.031 4.031 3.920 0.111 RESID 56 (V): C 175.779 175.779 176.194 -0.415 RESID 56 (V): CA 63.060 63.060 63.720 -0.660 RESID 56 (V): CB 33.012 33.012 31.543 1.470 RESID 56 (V): H 7.817 7.817 7.683 0.134 RESID 57 (R): N 123.817 123.817 127.779 -3.962 RESID 57 (R): HA 4.305 4.305 4.802 -0.497 RESID 57 (R): C 176.484 176.484 174.973 1.511 RESID 57 (R): CA 56.741 56.741 55.148 1.593 RESID 57 (R): CB 31.502 31.502 31.963 -0.461 RESID 57 (R): H 8.087 8.087 8.374 -0.287 RESID 58 (D): N 121.452 121.452 124.375 -2.923 RESID 58 (D): HA 4.717 4.717 4.931 -0.214 RESID 58 (D): C 177.508 177.508 176.630 0.878 RESID 58 (D): CA 54.966 54.966 53.572 1.394 RESID 58 (D): CB 42.021 42.021 43.473 -1.452 RESID 58 (D): H 8.240 8.240 8.596 -0.356 RESID 59 (V): N 120.104 120.104 118.368 1.736 RESID 59 (V): HA 4.167 4.167 4.159 0.008 RESID 59 (V): C 177.636 177.636 176.332 1.304 RESID 59 (V): CA 63.146 63.146 63.380 -0.235 RESID 59 (V): CB 33.377 33.377 31.981 1.396 RESID 59 (V): H 8.059 8.059 8.417 -0.358 RESID 60 (V): N 123.394 123.394 123.333 0.061 RESID 60 (V): HA 4.143 4.143 3.999 0.144 RESID 60 (V): C 177.956 177.956 175.341 2.615 RESID 60 (V): CA 63.452 63.452 62.501 0.951 RESID 60 (V): CB 33.012 33.012 30.782 2.230 RESID 60 (V): H 8.115 8.115 7.731 0.384 RESID 61 (R): N 124.402 124.402 127.340 -2.938 RESID 61 (R): HA 4.633 4.633 4.474 0.159 RESID 61 (R): C 177.786 177.786 175.831 1.955 RESID 61 (R): CA 56.713 56.713 55.513 1.200 RESID 61 (R): CB 31.306 31.306 30.852 0.453 RESID 61 (R): H 8.350 8.350 8.006 0.344 RESID 62 (S): N 121.629 121.629 117.167 4.462 RESID 62 (S): HA 4.579 4.579 4.453 0.126 RESID 62 (S): C 177.687 177.687 174.756 2.931 RESID 62 (S): CA 56.270 56.270 57.760 -1.490 RESID 62 (S): CB 70.537 70.537 63.836 6.701 RESID 62 (S): H 8.253 8.253 8.328 -0.075 RESID 63 (M): N 121.452 121.452 122.846 -1.394 RESID 63 (M): HA 4.706 4.706 4.634 0.072 RESID 63 (M): C 177.252 177.252 175.176 2.076 RESID 63 (M): CA 54.861 54.861 54.493 0.368 RESID 63 (M): CB 31.514 31.514 33.972 -2.458 RESID 63 (M): H 8.245 8.245 8.136 0.109 RESID 64 (D): N 120.811 120.811 119.152 1.659 RESID 64 (D): C 177.786 177.786 177.360 0.426 RESID 64 (D): CA 56.468 56.468 53.959 2.509 RESID 64 (D): CB 33.377 33.377 42.272 -8.895 RESID 64 (D): H 8.251 8.251 8.356 -0.105 RESID 65 (R): N 120.563 120.563 120.608 -0.045 RESID 65 (R): HA 4.469 4.469 3.960 0.509 RESID 65 (R): C 179.397 179.397 176.616 2.781 RESID 65 (R): CA 57.080 57.080 57.684 -0.604 RESID 65 (R): CB 33.510 33.510 30.280 3.230 RESID 65 (R): H 8.145 8.145 8.544 -0.399 N HA C CA CB H RESID 3 (S): 1.424 ----- -1.174 4.469 -2.098 -0.398 RESID 4 (E): -0.700 ----- 1.735 1.555 0.326 -0.265 RESID 5 (V): -0.041 0.021 ----- 0.211 0.820 -0.154 RESID 6 (S): 0.268 -0.195 ----- 1.127 0.347 -0.051 RESID 7 (D): 0.366 -0.273 1.682 1.231 0.144 -0.089 RESID 8 (K): 1.477 0.178 1.899 -0.339 -2.143 -0.368 RESID 9 (R): 1.136 -0.023 2.026 2.272 0.643 0.715 RESID 10 (T): 1.275 -0.131 ----- -2.225 -4.904 0.247 RESID 11 (C): -1.297 1.025 -3.994 -1.594 14.029 -0.538 RESID 12 (V): -1.381 -0.031 ----- 1.325 0.609 -0.105 RESID 13 (S): -0.054 0.145 ----- 0.658 1.844 0.234 RESID 14 (L): -1.191 0.150 0.396 1.033 1.019 -0.154 RESID 15 (T): 0.613 0.281 -2.675 0.192 0.444 0.186 RESID 16 (T): -2.924 0.274 ----- -0.268 1.895 -0.039 RESID 17 (Q): -1.914 0.441 ----- -0.617 1.016 -0.306 RESID 18 (R): 1.985 0.145 2.583 1.266 -0.120 -0.303 RESID 19 (L): 1.335 ----- ----- 0.104 2.207 0.942 RESID 20 (P): ----- 0.398 1.025 0.480 -2.588 ----- RESID 21 (V): 1.040 -0.206 ----- 0.629 1.577 -0.095 RESID 22 (S): 4.293 0.344 -3.660 -1.075 1.399 0.022 RESID 23 (R): 5.567 0.214 -2.605 0.132 -0.136 0.129 RESID 24 (I): -1.295 -0.411 0.134 3.381 2.866 -0.376 RESID 25 (K): 1.419 0.088 -1.330 1.216 0.173 0.405 RESID 26 (T): 0.454 -0.044 -4.675 0.230 1.976 -0.292 RESID 27 (Y): -2.240 0.218 ----- -0.198 1.452 0.045 RESID 28 (T): 1.256 -0.523 -5.122 1.572 1.109 0.069 RESID 29 (I): -3.708 0.050 -3.671 -0.575 2.140 -0.253 RESID 30 (T): 0.770 0.143 -3.710 0.567 1.997 -0.163 RESID 31 (E): 1.196 0.228 -1.042 -0.088 2.370 0.474 RESID 32 (G): 2.282 ----- ----- 2.349 ----- 0.353 RESID 33 (S): ----- 0.484 0.654 1.592 -3.694 ----- RESID 34 (L): -4.296 -0.131 -1.315 0.233 -1.006 0.692 RESID 35 (R): 2.367 0.067 1.193 0.591 0.694 -0.613 RESID 36 (C): -3.128 0.212 ----- -1.212 19.801 -0.038 RESID 37 (V): -7.110 -0.266 ----- 0.077 1.093 0.273 RESID 38 (I): -0.680 0.016 ----- 0.264 0.962 -0.058 RESID 39 (F): -2.480 0.161 -0.710 -0.017 1.565 0.104 RESID 40 (I): -1.768 0.172 -2.561 0.728 0.687 0.547 RESID 41 (T): -3.604 0.088 -4.406 0.166 1.443 -0.552 RESID 42 (K): -1.106 0.303 ----- 1.379 1.235 -0.116 RESID 43 (R): -5.424 0.133 1.020 -0.406 0.841 0.262 RESID 44 (G): -0.237 ----- -7.775 0.906 ----- -0.368 RESID 45 (L): 0.741 -0.145 0.350 0.401 1.651 -0.634 RESID 46 (K): 0.344 0.326 -2.967 0.812 1.063 -0.021 RESID 47 (V): -0.907 -0.267 0.743 1.290 -0.689 -0.082 RESID 48 (C): -5.017 0.803 -1.378 -2.835 20.012 0.413 RESID 49 (C): -8.759 0.542 ----- -2.215 18.633 0.381 RESID 50 (D): 0.446 0.081 ----- 1.384 -1.360 -0.317 RESID 51 (P): ----- 0.098 2.444 0.740 2.201 ----- RESID 52 (Q): 8.127 0.918 1.322 -0.006 4.976 0.315 RESID 53 (A): 6.015 0.018 ----- -0.319 0.756 0.474 RESID 54 (T): 0.824 -0.103 ----- -0.655 0.128 -0.317 RESID 55 (W): 3.707 0.484 0.595 -0.685 4.056 -0.392 RESID 56 (V): 3.186 0.111 -0.415 -0.660 1.470 0.134 RESID 57 (R): -3.962 -0.497 1.511 1.593 -0.461 -0.287 RESID 58 (D): -2.923 -0.214 0.878 1.394 -1.452 -0.356 RESID 59 (V): 1.736 0.008 1.304 -0.235 1.396 -0.358 RESID 60 (V): 0.061 0.144 2.615 0.951 2.230 0.384 RESID 61 (R): -2.938 0.159 1.955 1.200 0.453 0.344 RESID 62 (S): 4.462 0.126 2.931 -1.490 6.701 -0.075 RESID 63 (M): -1.394 0.072 2.076 0.368 -2.458 0.109 RESID 64 (D): 1.659 ----- 0.426 2.509 -8.895 -0.105 RESID 65 (R): -0.045 0.509 2.781 -0.604 3.230 -0.399 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 60 Average Difference: 0.178 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 61 Average Difference: -0.139 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 2.568 ppm Count: 45 Average Difference: 0.371 +/- 2.569 ppm DATA CS_STAT_INFO CA RMS: 1.635 ppm Count: 64 Average Difference: -0.533 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 5.210 ppm Count: 61 Average Difference: -1.765 +/- 4.942 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 60 Average Difference: 0.013 +/- 0.351 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.057 2.276 RESID 2 (G): CA 52.881 52.881 44.861 8.020 RESID 3 (S): N 119.606 119.606 115.078 4.528 RESID 3 (S): C 171.619 171.619 175.054 -3.435 RESID 3 (S): CA 62.684 62.684 58.985 3.699 RESID 3 (S): CB 62.684 62.684 63.792 -1.109 RESID 3 (S): H 8.031 8.031 8.307 -0.276 RESID 4 (E): N 122.937 122.937 122.575 0.362 RESID 4 (E): C 178.452 178.452 176.433 2.019 RESID 4 (E): CA 57.387 57.387 55.984 1.403 RESID 4 (E): CB 30.575 30.575 28.786 1.789 RESID 4 (E): H 7.979 7.979 8.379 -0.400 RESID 5 (V): N 120.522 120.522 124.491 -3.969 RESID 5 (V): HA 4.269 4.269 3.946 0.323 RESID 5 (V): CA 62.840 62.840 64.316 -1.476 RESID 5 (V): CB 33.194 33.194 32.444 0.750 RESID 5 (V): H 8.185 8.185 8.316 -0.131 RESID 6 (S): N 119.109 119.109 114.021 5.088 RESID 6 (S): HA 4.560 4.560 4.386 0.174 RESID 6 (S): CA 58.826 58.826 58.110 0.716 RESID 6 (S): CB 64.865 64.865 64.522 0.343 RESID 6 (S): H 8.340 8.340 8.010 0.330 RESID 7 (D): N 122.786 122.786 123.525 -0.739 RESID 7 (D): HA 4.706 4.706 4.492 0.214 RESID 7 (D): C 177.572 177.572 175.717 1.855 RESID 7 (D): CA 54.936 54.936 54.909 0.027 RESID 7 (D): CB 41.984 41.984 40.175 1.809 RESID 7 (D): H 8.347 8.347 8.678 -0.331 RESID 8 (K): N 119.939 119.939 120.092 -0.153 RESID 8 (K): HA 4.407 4.407 4.218 0.189 RESID 8 (K): C 178.323 178.323 176.437 1.886 RESID 8 (K): CA 56.844 56.844 56.761 0.083 RESID 8 (K): CB 31.076 31.076 33.822 -2.746 RESID 8 (K): H 8.060 8.060 8.437 -0.377 RESID 9 (R): N 121.813 121.813 120.250 1.563 RESID 9 (R): HA 4.469 4.469 4.613 -0.144 RESID 9 (R): C 178.148 178.148 175.199 2.949 RESID 9 (R): CA 56.779 56.779 55.936 0.843 RESID 9 (R): CB 31.062 31.062 31.655 -0.593 RESID 9 (R): H 8.352 8.352 7.786 0.566 RESID 10 (T): N 116.680 116.680 122.623 -5.943 RESID 10 (T): HA 4.487 4.487 4.602 -0.115 RESID 10 (T): CA 59.286 59.286 62.073 -2.787 RESID 10 (T): CB 64.412 64.412 70.020 -5.608 RESID 10 (T): H 8.263 8.263 8.523 -0.260 RESID 11 (C): N 124.443 124.443 124.077 0.366 RESID 11 (C): HA 6.292 6.292 5.090 1.202 RESID 11 (C): C 169.873 169.873 174.102 -4.229 RESID 11 (C): CA 55.610 55.610 57.596 -1.986 RESID 11 (C): CB 44.241 44.241 29.808 14.433 RESID 11 (C): H 8.166 8.166 8.738 -0.572 RESID 12 (V): N 118.379 118.379 121.047 -2.668 RESID 12 (V): HA 4.713 4.713 4.669 0.044 RESID 12 (V): CA 60.970 60.970 60.891 0.080 RESID 12 (V): CB 35.720 35.720 35.254 0.466 RESID 12 (V): H 9.190 9.190 9.378 -0.188 RESID 13 (S): N 118.231 118.231 120.545 -2.314 RESID 13 (S): HA 5.457 5.457 5.186 0.271 RESID 13 (S): CA 57.815 57.815 57.110 0.705 RESID 13 (S): CB 66.744 66.744 64.619 2.125 RESID 13 (S): H 8.477 8.477 8.335 0.142 RESID 14 (L): N 125.590 125.590 127.264 -1.674 RESID 14 (L): HA 4.816 4.816 4.731 0.085 RESID 14 (L): C 176.497 176.497 176.092 0.405 RESID 14 (L): CA 55.068 55.068 53.902 1.166 RESID 14 (L): CB 45.750 45.750 44.221 1.529 RESID 14 (L): H 9.031 9.031 8.622 0.409 RESID 15 (T): N 121.083 121.083 116.227 4.856 RESID 15 (T): HA 4.870 4.870 4.925 -0.055 RESID 15 (T): C 171.445 171.445 174.313 -2.868 RESID 15 (T): CA 62.607 62.607 60.839 1.768 RESID 15 (T): CB 70.127 70.127 69.428 0.699 RESID 15 (T): H 8.684 8.684 8.548 0.136 RESID 16 (T): N 117.142 117.142 120.318 -3.176 RESID 16 (T): HA 4.724 4.724 4.412 0.312 RESID 16 (T): CA 61.091 61.091 61.840 -0.749 RESID 16 (T): CB 71.260 71.260 70.153 1.107 RESID 16 (T): H 8.114 8.114 8.677 -0.563 RESID 17 (Q): N 119.423 119.423 120.482 -1.059 RESID 17 (Q): HA 4.497 4.497 4.012 0.485 RESID 17 (Q): CA 56.561 56.561 57.047 -0.486 RESID 17 (Q): CB 29.844 29.844 29.016 0.828 RESID 17 (Q): H 8.260 8.260 8.471 -0.211 RESID 18 (R): N 119.630 119.630 120.785 -1.155 RESID 18 (R): HA 4.507 4.507 4.714 -0.207 RESID 18 (R): C 177.434 177.434 174.971 2.463 RESID 18 (R): CA 57.111 57.111 55.196 1.915 RESID 18 (R): CB 30.895 30.895 30.857 0.038 RESID 18 (R): H 8.190 8.190 8.271 -0.081 RESID 19 (L): N 125.797 125.797 123.748 2.049 RESID 19 (L): CA 52.241 52.241 51.628 0.613 RESID 19 (L): CB 43.403 43.403 43.436 -0.033 RESID 19 (L): H 8.674 8.674 8.485 0.189 RESID 20 (P): HA 4.788 4.788 4.391 0.397 RESID 20 (P): C 177.352 177.352 176.083 1.269 RESID 20 (P): CA 63.146 63.146 63.431 -0.285 RESID 20 (P): CB 29.492 29.492 32.201 -2.709 RESID 21 (V): N 119.308 119.308 122.223 -2.915 RESID 21 (V): HA 4.138 4.138 4.354 -0.216 RESID 21 (V): CA 61.308 61.308 60.204 1.104 RESID 21 (V): CB 34.628 34.628 35.040 -0.412 RESID 21 (V): H 7.850 7.850 8.004 -0.154 RESID 22 (S): N 121.709 121.709 121.471 0.238 RESID 22 (S): HA 4.589 4.589 4.330 0.259 RESID 22 (S): C 170.922 170.922 174.138 -3.216 RESID 22 (S): CA 59.316 59.316 60.422 -1.106 RESID 22 (S): CB 64.576 64.576 63.388 1.188 RESID 22 (S): H 8.671 8.671 8.564 0.107 RESID 23 (R): N 120.473 120.473 116.125 4.348 RESID 23 (R): HA 4.579 4.579 4.510 0.069 RESID 23 (R): C 171.215 171.215 173.383 -2.168 RESID 23 (R): CA 55.396 55.396 55.199 0.197 RESID 23 (R): CB 32.391 32.391 31.513 0.878 RESID 23 (R): H 7.828 7.828 7.554 0.274 RESID 24 (I): N 120.563 120.563 121.182 -0.619 RESID 24 (I): HA 4.435 4.435 5.046 -0.611 RESID 24 (I): C 176.100 176.100 176.082 0.018 RESID 24 (I): CA 62.503 62.503 59.454 3.049 RESID 24 (I): CB 39.509 39.509 38.631 0.878 RESID 24 (I): H 8.085 8.085 8.453 -0.368 RESID 25 (K): N 127.474 127.474 126.290 1.184 RESID 25 (K): HA 4.771 4.771 4.680 0.091 RESID 25 (K): C 173.336 173.336 174.480 -1.144 RESID 25 (K): CA 55.120 55.120 54.404 0.716 RESID 25 (K): CB 35.825 35.825 35.670 0.155 RESID 25 (K): H 8.526 8.526 8.497 0.029 RESID 26 (T): N 114.644 114.644 112.501 2.143 RESID 26 (T): HA 5.512 5.512 5.580 -0.068 RESID 26 (T): C 169.422 169.422 174.140 -4.718 RESID 26 (T): CA 60.264 60.264 60.059 0.205 RESID 26 (T): CB 72.098 72.098 70.287 1.811 RESID 26 (T): H 7.998 7.998 7.997 0.001 RESID 27 (Y): N 122.745 122.745 125.713 -2.968 RESID 27 (Y): HA 4.877 4.877 4.663 0.214 RESID 27 (Y): CA 57.331 57.331 57.313 0.018 RESID 27 (Y): CB 42.601 42.601 41.281 1.321 RESID 27 (Y): H 8.848 8.848 8.523 0.325 RESID 28 (T): N 117.167 117.167 119.771 -2.604 RESID 28 (T): HA 5.005 5.005 5.328 -0.323 RESID 28 (T): C 169.027 169.027 173.876 -4.849 RESID 28 (T): CA 61.921 61.921 61.452 0.469 RESID 28 (T): CB 70.988 70.988 70.144 0.844 RESID 28 (T): H 8.532 8.532 8.525 0.007 RESID 29 (I): N 124.474 124.474 128.108 -3.634 RESID 29 (I): HA 4.352 4.352 4.390 -0.038 RESID 29 (I): C 171.747 171.747 175.153 -3.406 RESID 29 (I): CA 60.205 60.205 60.471 -0.266 RESID 29 (I): CB 42.025 42.025 40.069 1.956 RESID 29 (I): H 8.782 8.782 9.195 -0.413 RESID 30 (T): N 120.157 120.157 118.980 1.177 RESID 30 (T): HA 5.143 5.143 5.239 -0.096 RESID 30 (T): C 170.054 170.054 173.725 -3.671 RESID 30 (T): CA 60.664 60.664 59.869 0.795 RESID 30 (T): CB 71.397 71.397 69.073 2.324 RESID 30 (T): H 8.475 8.475 8.550 -0.075 RESID 31 (E): N 126.425 126.425 124.061 2.364 RESID 31 (E): HA 4.651 4.651 4.544 0.107 RESID 31 (E): C 176.004 176.004 176.414 -0.410 RESID 31 (E): CA 55.212 55.212 55.679 -0.467 RESID 31 (E): CB 31.637 31.637 31.229 0.408 RESID 31 (E): H 8.589 8.589 8.375 0.214 RESID 32 (G): N 116.534 116.534 113.094 3.440 RESID 32 (G): CA 47.692 47.692 45.210 2.482 RESID 32 (G): H 8.996 8.996 8.628 0.368 RESID 33 (S): HA 4.452 4.452 4.038 0.414 RESID 33 (S): C 173.267 173.267 173.133 0.134 RESID 33 (S): CA 59.715 59.715 59.206 0.509 RESID 33 (S): CB 59.715 59.715 62.926 -3.211 RESID 34 (L): N 116.305 116.305 120.461 -4.156 RESID 34 (L): HA 4.661 4.661 4.650 0.011 RESID 34 (L): C 173.314 173.314 175.252 -1.938 RESID 34 (L): CA 55.304 55.304 53.935 1.369 RESID 34 (L): CB 44.132 44.132 43.869 0.263 RESID 34 (L): H 8.425 8.425 7.053 1.372 RESID 35 (R): N 127.474 127.474 125.792 1.682 RESID 35 (R): HA 5.191 5.191 5.643 -0.452 RESID 35 (R): C 175.720 175.720 174.665 1.055 RESID 35 (R): CA 55.304 55.304 54.475 0.829 RESID 35 (R): CB 32.808 32.808 33.530 -0.722 RESID 35 (R): H 8.560 8.560 9.096 -0.536 RESID 36 (C): N 122.335 122.335 122.088 0.247 RESID 36 (C): HA 5.849 5.849 5.693 0.156 RESID 36 (C): CA 55.839 55.839 57.390 -1.551 RESID 36 (C): CB 50.065 50.065 31.454 18.611 RESID 36 (C): H 9.179 9.179 9.040 0.139 RESID 37 (V): N 122.327 122.327 126.477 -4.150 RESID 37 (V): HA 4.753 4.753 5.042 -0.289 RESID 37 (V): CA 61.106 61.106 60.802 0.304 RESID 37 (V): CB 35.159 35.159 34.861 0.298 RESID 37 (V): H 9.308 9.308 9.117 0.191 RESID 38 (I): N 126.295 126.295 125.800 0.495 RESID 38 (I): HA 4.848 4.848 4.990 -0.142 RESID 38 (I): CA 60.480 60.480 60.117 0.363 RESID 38 (I): CB 40.891 40.891 40.155 0.736 RESID 38 (I): H 9.014 9.014 8.940 0.074 RESID 39 (F): N 124.882 124.882 126.938 -2.056 RESID 39 (F): HA 5.307 5.307 5.258 0.049 RESID 39 (F): C 174.855 174.855 175.606 -0.751 RESID 39 (F): CA 56.498 56.498 56.142 0.356 RESID 39 (F): CB 41.507 41.507 40.562 0.945 RESID 39 (F): H 9.700 9.700 9.516 0.184 RESID 40 (I): N 124.722 124.722 126.569 -1.847 RESID 40 (I): HA 4.722 4.722 4.523 0.199 RESID 40 (I): C 173.603 173.603 175.422 -1.819 RESID 40 (I): CA 61.736 61.736 61.077 0.659 RESID 40 (I): CB 38.911 38.911 38.306 0.605 RESID 40 (I): H 9.313 9.313 8.568 0.745 RESID 41 (T): N 116.571 116.571 118.079 -1.508 RESID 41 (T): HA 4.988 4.988 4.808 0.180 RESID 41 (T): C 171.363 171.363 175.223 -3.860 RESID 41 (T): CA 59.776 59.776 59.630 0.146 RESID 41 (T): CB 72.930 72.930 71.953 0.977 RESID 41 (T): H 8.593 8.593 9.122 -0.529 RESID 42 (K): N 116.228 116.228 120.233 -4.005 RESID 42 (K): HA 4.407 4.407 4.471 -0.064 RESID 42 (K): CA 59.500 59.500 57.414 2.086 RESID 42 (K): CB 33.333 33.333 31.412 1.921 RESID 42 (K): H 8.597 8.597 8.753 -0.156 RESID 43 (R): N 113.916 113.916 118.958 -5.042 RESID 43 (R): HA 4.651 4.651 4.542 0.109 RESID 43 (R): C 176.160 176.160 174.781 1.379 RESID 43 (R): CA 55.212 55.212 55.221 -0.009 RESID 43 (R): CB 31.550 31.550 31.758 -0.208 RESID 43 (R): H 7.753 7.753 7.497 0.256 RESID 44 (G): N 107.712 107.712 107.273 0.439 RESID 44 (G): C 163.798 163.798 171.807 -8.009 RESID 44 (G): CA 46.122 46.122 45.112 1.010 RESID 44 (G): H 7.498 7.498 7.628 -0.130 RESID 45 (L): N 120.948 120.948 120.097 0.851 RESID 45 (L): HA 5.531 5.531 5.490 0.041 RESID 45 (L): C 175.801 175.801 175.051 0.750 RESID 45 (L): CA 54.201 54.201 53.776 0.425 RESID 45 (L): CB 47.446 47.446 46.929 0.517 RESID 45 (L): H 8.374 8.374 8.075 0.299 RESID 46 (K): N 124.968 124.968 121.889 3.079 RESID 46 (K): HA 5.333 5.333 4.973 0.360 RESID 46 (K): C 171.169 171.169 174.389 -3.220 RESID 46 (K): CA 55.855 55.855 55.220 0.635 RESID 46 (K): CB 36.746 36.746 35.683 1.063 RESID 46 (K): H 9.115 9.115 8.931 0.184 RESID 47 (V): N 126.006 126.006 126.703 -0.697 RESID 47 (V): HA 5.253 5.253 5.333 -0.080 RESID 47 (V): C 173.892 173.892 173.290 0.602 RESID 47 (V): CA 60.940 60.940 59.651 1.289 RESID 47 (V): CB 34.851 34.851 35.558 -0.707 RESID 47 (V): H 9.221 9.221 9.182 0.039 RESID 48 (C): N 123.279 123.279 128.463 -5.184 RESID 48 (C): HA 6.040 6.040 5.216 0.824 RESID 48 (C): C 172.554 172.554 173.864 -1.310 RESID 48 (C): CA 55.181 55.181 58.129 -2.948 RESID 48 (C): CB 48.662 48.662 28.483 20.179 RESID 48 (C): H 9.201 9.201 8.997 0.204 RESID 49 (C): N 119.872 119.872 128.195 -8.323 RESID 49 (C): HA 5.679 5.679 5.331 0.348 RESID 49 (C): CA 56.214 56.214 58.389 -2.175 RESID 49 (C): CB 48.015 48.015 30.069 17.946 RESID 49 (C): H 9.117 9.117 8.871 0.246 RESID 50 (D): N 123.093 123.093 122.599 0.494 RESID 50 (D): HA 5.162 5.162 5.390 -0.228 RESID 50 (D): CA 52.869 52.869 51.172 1.697 RESID 50 (D): CB 42.838 42.838 44.178 -1.340 RESID 50 (D): H 8.837 8.837 9.286 -0.449 RESID 51 (P): HA 4.725 4.725 4.499 0.226 RESID 51 (P): C 178.489 178.489 176.909 1.580 RESID 51 (P): CA 63.575 63.575 63.804 -0.229 RESID 51 (P): CB 32.550 32.550 32.267 0.283 RESID 52 (Q): N 120.594 120.594 115.028 5.566 RESID 52 (Q): HA 4.368 4.368 3.703 0.665 RESID 52 (Q): C 175.779 175.779 177.192 -1.413 RESID 52 (Q): CA 56.155 56.155 56.948 -0.793 RESID 52 (Q): CB 30.069 30.069 25.762 4.307 RESID 52 (Q): H 8.504 8.504 8.703 -0.199 RESID 53 (A): N 124.936 124.936 121.265 3.671 RESID 53 (A): HA 4.342 4.342 3.998 0.344 RESID 53 (A): CA 53.214 53.214 55.025 -1.811 RESID 53 (A): CB 19.978 19.978 18.882 1.096 RESID 53 (A): H 8.290 8.290 8.401 -0.111 RESID 54 (T): N 112.200 112.200 107.486 4.714 RESID 54 (T): HA 4.318 4.318 4.318 -0.000 RESID 54 (T): CA 62.594 62.594 62.262 0.332 RESID 54 (T): CB 70.341 70.341 68.689 1.652 RESID 54 (T): H 8.011 8.011 8.386 -0.375 RESID 55 (W): N 122.937 122.937 122.125 0.812 RESID 55 (W): HA 4.803 4.803 5.034 -0.231 RESID 55 (W): C 176.602 176.602 175.199 1.403 RESID 55 (W): CA 57.651 57.651 54.571 3.080 RESID 55 (W): CB 30.105 30.105 29.298 0.807 RESID 55 (W): H 7.979 7.979 7.669 0.310 RESID 56 (V): N 121.829 121.829 118.581 3.248 RESID 56 (V): HA 4.031 4.031 4.115 -0.084 RESID 56 (V): C 175.779 175.779 175.868 -0.089 RESID 56 (V): CA 63.060 63.060 61.201 1.859 RESID 56 (V): CB 33.012 33.012 31.941 1.071 RESID 56 (V): H 7.817 7.817 8.123 -0.306 RESID 57 (R): N 123.817 123.817 121.040 2.777 RESID 57 (R): HA 4.305 4.305 4.485 -0.180 RESID 57 (R): C 176.484 176.484 175.201 1.283 RESID 57 (R): CA 56.741 56.741 55.898 0.843 RESID 57 (R): CB 31.502 31.502 28.535 2.967 RESID 57 (R): H 8.087 8.087 8.187 -0.100 RESID 58 (D): N 121.452 121.452 122.472 -1.020 RESID 58 (D): HA 4.717 4.717 4.559 0.158 RESID 58 (D): C 177.508 177.508 174.949 2.559 RESID 58 (D): CA 54.966 54.966 54.735 0.231 RESID 58 (D): CB 42.021 42.021 41.722 0.299 RESID 58 (D): H 8.240 8.240 8.189 0.051 RESID 59 (V): N 120.104 120.104 121.414 -1.310 RESID 59 (V): HA 4.167 4.167 4.245 -0.078 RESID 59 (V): C 177.636 177.636 175.572 2.064 RESID 59 (V): CA 63.146 63.146 62.127 1.019 RESID 59 (V): CB 33.377 33.377 32.521 0.856 RESID 59 (V): H 8.059 8.059 7.957 0.102 RESID 60 (V): N 123.394 123.394 123.068 0.326 RESID 60 (V): HA 4.143 4.143 4.029 0.114 RESID 60 (V): C 177.956 177.956 175.210 2.746 RESID 60 (V): CA 63.452 63.452 63.426 0.026 RESID 60 (V): CB 33.012 33.012 30.559 2.453 RESID 60 (V): H 8.115 8.115 7.971 0.144 RESID 61 (R): N 124.402 124.402 125.607 -1.205 RESID 61 (R): HA 4.633 4.633 4.708 -0.075 RESID 61 (R): C 177.786 177.786 175.197 2.589 RESID 61 (R): CA 56.713 56.713 54.717 1.996 RESID 61 (R): CB 31.306 31.306 33.709 -2.403 RESID 61 (R): H 8.350 8.350 8.195 0.155 RESID 62 (S): N 121.629 121.629 116.047 5.582 RESID 62 (S): HA 4.579 4.579 4.695 -0.116 RESID 62 (S): C 177.687 177.687 174.163 3.524 RESID 62 (S): CA 56.270 56.270 58.173 -1.903 RESID 62 (S): CB 70.537 70.537 62.997 7.540 RESID 62 (S): H 8.253 8.253 8.735 -0.482 RESID 63 (M): N 121.452 121.452 125.269 -3.817 RESID 63 (M): HA 4.706 4.706 4.670 0.036 RESID 63 (M): C 177.252 177.252 173.488 3.764 RESID 63 (M): CA 54.861 54.861 55.828 -0.967 RESID 63 (M): CB 31.514 31.514 34.291 -2.777 RESID 63 (M): H 8.245 8.245 8.452 -0.207 RESID 64 (D): N 120.811 120.811 125.281 -4.470 RESID 64 (D): C 177.786 177.786 174.769 3.017 RESID 64 (D): CA 56.468 56.468 53.897 2.571 RESID 64 (D): CB 33.377 33.377 42.373 -8.996 RESID 64 (D): H 8.251 8.251 8.355 -0.104 RESID 65 (R): N 120.563 120.563 121.942 -1.379 RESID 65 (R): HA 4.469 4.469 4.544 -0.075 RESID 65 (R): C 179.397 179.397 175.764 3.633 RESID 65 (R): CA 57.080 57.080 56.024 1.056 RESID 65 (R): CB 33.510 33.510 31.231 2.279 RESID 65 (R): H 8.145 8.145 8.423 -0.278 N HA C CA CB H RESID 3 (S): 4.528 ----- -3.435 3.699 -1.109 -0.276 RESID 4 (E): 0.362 ----- 2.019 1.403 1.789 -0.400 RESID 5 (V): -3.969 0.323 ----- -1.476 0.750 -0.131 RESID 6 (S): 5.088 0.174 ----- 0.716 0.343 0.330 RESID 7 (D): -0.739 0.214 1.855 0.027 1.809 -0.331 RESID 8 (K): -0.153 0.189 1.886 0.083 -2.746 -0.377 RESID 9 (R): 1.563 -0.144 2.949 0.843 -0.593 0.566 RESID 10 (T): -5.943 -0.115 ----- -2.787 -5.608 -0.260 RESID 11 (C): 0.366 1.202 -4.229 -1.986 14.433 -0.572 RESID 12 (V): -2.668 0.044 ----- 0.080 0.466 -0.188 RESID 13 (S): -2.314 0.271 ----- 0.705 2.125 0.142 RESID 14 (L): -1.674 0.085 0.405 1.166 1.529 0.409 RESID 15 (T): 4.856 -0.055 -2.868 1.768 0.699 0.136 RESID 16 (T): -3.176 0.312 ----- -0.749 1.107 -0.563 RESID 17 (Q): -1.059 0.485 ----- -0.486 0.828 -0.211 RESID 18 (R): -1.155 -0.207 2.463 1.915 0.038 -0.081 RESID 19 (L): 2.049 ----- ----- 0.613 -0.033 0.189 RESID 20 (P): ----- 0.397 1.269 -0.285 -2.709 ----- RESID 21 (V): -2.915 -0.216 ----- 1.104 -0.412 -0.154 RESID 22 (S): 0.238 0.259 -3.216 -1.106 1.188 0.107 RESID 23 (R): 4.348 0.069 -2.168 0.197 0.878 0.274 RESID 24 (I): -0.619 -0.611 0.018 3.049 0.878 -0.368 RESID 25 (K): 1.184 0.091 -1.144 0.716 0.155 0.029 RESID 26 (T): 2.143 -0.068 -4.718 0.205 1.811 0.001 RESID 27 (Y): -2.968 0.214 ----- 0.018 1.321 0.325 RESID 28 (T): -2.604 -0.323 -4.849 0.469 0.844 0.007 RESID 29 (I): -3.634 -0.038 -3.406 -0.266 1.956 -0.413 RESID 30 (T): 1.177 -0.096 -3.671 0.795 2.324 -0.075 RESID 31 (E): 2.364 0.107 -0.410 -0.467 0.408 0.214 RESID 32 (G): 3.440 ----- ----- 2.482 ----- 0.368 RESID 33 (S): ----- 0.414 0.134 0.509 -3.211 ----- RESID 34 (L): -4.156 0.011 -1.938 1.369 0.263 1.372 RESID 35 (R): 1.682 -0.452 1.055 0.829 -0.722 -0.536 RESID 36 (C): 0.247 0.156 ----- -1.551 18.611 0.139 RESID 37 (V): -4.150 -0.289 ----- 0.304 0.298 0.191 RESID 38 (I): 0.495 -0.142 ----- 0.363 0.736 0.074 RESID 39 (F): -2.056 0.049 -0.751 0.356 0.945 0.184 RESID 40 (I): -1.847 0.199 -1.819 0.659 0.605 0.745 RESID 41 (T): -1.508 0.180 -3.860 0.146 0.977 -0.529 RESID 42 (K): -4.005 -0.064 ----- 2.086 1.921 -0.156 RESID 43 (R): -5.042 0.109 1.379 -0.009 -0.208 0.256 RESID 44 (G): 0.439 ----- -8.009 1.010 ----- -0.130 RESID 45 (L): 0.851 0.041 0.750 0.425 0.517 0.299 RESID 46 (K): 3.079 0.360 -3.220 0.635 1.063 0.184 RESID 47 (V): -0.697 -0.080 0.602 1.289 -0.707 0.039 RESID 48 (C): -5.184 0.824 -1.310 -2.948 20.179 0.204 RESID 49 (C): -8.323 0.348 ----- -2.175 17.946 0.246 RESID 50 (D): 0.494 -0.228 ----- 1.697 -1.340 -0.449 RESID 51 (P): ----- 0.226 1.580 -0.229 0.283 ----- RESID 52 (Q): 5.566 0.665 -1.413 -0.793 4.307 -0.199 RESID 53 (A): 3.671 0.344 ----- -1.811 1.096 -0.111 RESID 54 (T): 4.714 -0.000 ----- 0.332 1.652 -0.375 RESID 55 (W): 0.812 -0.231 1.403 3.080 0.807 0.310 RESID 56 (V): 3.248 -0.084 -0.089 1.859 1.071 -0.306 RESID 57 (R): 2.777 -0.180 1.283 0.843 2.967 -0.100 RESID 58 (D): -1.020 0.158 2.559 0.231 0.299 0.051 RESID 59 (V): -1.310 -0.078 2.064 1.019 0.856 0.102 RESID 60 (V): 0.326 0.114 2.746 0.026 2.453 0.144 RESID 61 (R): -1.205 -0.075 2.589 1.996 -2.403 0.155 RESID 62 (S): 5.582 -0.116 3.524 -1.903 7.540 -0.482 RESID 63 (M): -3.817 0.036 3.764 -0.967 -2.777 -0.207 RESID 64 (D): -4.470 ----- 3.017 2.571 -8.996 -0.104 RESID 65 (R): -1.379 -0.075 3.633 1.056 2.279 -0.278 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 60 Average Difference: 0.301 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 61 Average Difference: -0.102 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 2.760 ppm Count: 45 Average Difference: 0.207 +/- 2.784 ppm DATA CS_STAT_INFO CA RMS: 1.721 ppm Count: 64 Average Difference: -0.512 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 5.096 ppm Count: 61 Average Difference: -1.537 +/- 4.899 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 60 Average Difference: 0.009 +/- 0.348 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.411 1.922 RESID 2 (G): CA 52.881 52.881 45.238 7.643 RESID 3 (S): N 119.606 119.606 115.834 3.772 RESID 3 (S): C 171.619 171.619 174.023 -2.404 RESID 3 (S): CA 62.684 62.684 58.096 4.588 RESID 3 (S): CB 62.684 62.684 64.342 -1.658 RESID 3 (S): H 8.031 8.031 8.054 -0.023 RESID 4 (E): N 122.937 122.937 123.213 -0.276 RESID 4 (E): C 178.452 178.452 175.823 2.629 RESID 4 (E): CA 57.387 57.387 55.939 1.448 RESID 4 (E): CB 30.575 30.575 28.968 1.607 RESID 4 (E): H 7.979 7.979 8.126 -0.147 RESID 5 (V): N 120.522 120.522 126.825 -6.303 RESID 5 (V): HA 4.269 4.269 4.241 0.028 RESID 5 (V): CA 62.840 62.840 61.446 1.394 RESID 5 (V): CB 33.194 33.194 31.628 1.567 RESID 5 (V): H 8.185 8.185 8.002 0.183 RESID 6 (S): N 119.109 119.109 124.817 -5.708 RESID 6 (S): HA 4.560 4.560 4.568 -0.008 RESID 6 (S): CA 58.826 58.826 57.637 1.189 RESID 6 (S): CB 64.865 64.865 63.206 1.659 RESID 6 (S): H 8.340 8.340 8.807 -0.467 RESID 7 (D): N 122.786 122.786 126.069 -3.283 RESID 7 (D): HA 4.706 4.706 4.632 0.074 RESID 7 (D): C 177.572 177.572 174.754 2.818 RESID 7 (D): CA 54.936 54.936 54.077 0.859 RESID 7 (D): CB 41.984 41.984 41.231 0.753 RESID 7 (D): H 8.347 8.347 8.398 -0.051 RESID 8 (K): N 119.939 119.939 124.274 -4.335 RESID 8 (K): HA 4.407 4.407 4.539 -0.132 RESID 8 (K): C 178.323 178.323 176.267 2.056 RESID 8 (K): CA 56.844 56.844 55.596 1.248 RESID 8 (K): CB 31.076 31.076 33.963 -2.887 RESID 8 (K): H 8.060 8.060 7.924 0.136 RESID 9 (R): N 121.813 121.813 118.305 3.508 RESID 9 (R): HA 4.469 4.469 4.094 0.375 RESID 9 (R): C 178.148 178.148 175.078 3.070 RESID 9 (R): CA 56.779 56.779 56.863 -0.084 RESID 9 (R): CB 31.062 31.062 27.970 3.092 RESID 9 (R): H 8.352 8.352 8.786 -0.434 RESID 10 (T): N 116.680 116.680 110.315 6.365 RESID 10 (T): HA 4.487 4.487 4.383 0.104 RESID 10 (T): CA 59.286 59.286 61.924 -2.638 RESID 10 (T): CB 64.412 64.412 69.256 -4.844 RESID 10 (T): H 8.263 8.263 7.881 0.382 RESID 11 (C): N 124.443 124.443 123.186 1.257 RESID 11 (C): HA 6.292 6.292 4.796 1.496 RESID 11 (C): C 169.873 169.873 174.392 -4.519 RESID 11 (C): CA 55.610 55.610 57.903 -2.293 RESID 11 (C): CB 44.241 44.241 30.375 13.866 RESID 11 (C): H 8.166 8.166 8.572 -0.406 RESID 12 (V): N 118.379 118.379 121.048 -2.669 RESID 12 (V): HA 4.713 4.713 4.683 0.030 RESID 12 (V): CA 60.970 60.970 60.731 0.239 RESID 12 (V): CB 35.720 35.720 34.497 1.223 RESID 12 (V): H 9.190 9.190 9.252 -0.062 RESID 13 (S): N 118.231 118.231 119.702 -1.471 RESID 13 (S): HA 5.457 5.457 5.196 0.261 RESID 13 (S): CA 57.815 57.815 57.230 0.585 RESID 13 (S): CB 66.744 66.744 65.676 1.068 RESID 13 (S): H 8.477 8.477 8.267 0.210 RESID 14 (L): N 125.590 125.590 124.274 1.316 RESID 14 (L): HA 4.816 4.816 4.717 0.099 RESID 14 (L): C 176.497 176.497 176.046 0.451 RESID 14 (L): CA 55.068 55.068 54.004 1.064 RESID 14 (L): CB 45.750 45.750 45.512 0.238 RESID 14 (L): H 9.031 9.031 9.148 -0.117 RESID 15 (T): N 121.083 121.083 118.184 2.899 RESID 15 (T): HA 4.870 4.870 4.505 0.365 RESID 15 (T): C 171.445 171.445 173.629 -2.184 RESID 15 (T): CA 62.607 62.607 62.365 0.241 RESID 15 (T): CB 70.127 70.127 69.598 0.529 RESID 15 (T): H 8.684 8.684 8.427 0.257 RESID 16 (T): N 117.142 117.142 119.836 -2.694 RESID 16 (T): HA 4.724 4.724 4.629 0.095 RESID 16 (T): CA 61.091 61.091 59.845 1.246 RESID 16 (T): CB 71.260 71.260 69.830 1.430 RESID 16 (T): H 8.114 8.114 8.382 -0.268 RESID 17 (Q): N 119.423 119.423 121.324 -1.901 RESID 17 (Q): HA 4.497 4.497 4.188 0.309 RESID 17 (Q): CA 56.561 56.561 56.548 0.013 RESID 17 (Q): CB 29.844 29.844 29.314 0.530 RESID 17 (Q): H 8.260 8.260 8.427 -0.167 RESID 18 (R): N 119.630 119.630 122.213 -2.583 RESID 18 (R): HA 4.507 4.507 4.038 0.469 RESID 18 (R): C 177.434 177.434 175.688 1.746 RESID 18 (R): CA 57.111 57.111 57.025 0.086 RESID 18 (R): CB 30.895 30.895 29.515 1.379 RESID 18 (R): H 8.190 8.190 8.655 -0.465 RESID 19 (L): N 125.797 125.797 127.312 -1.515 RESID 19 (L): CA 52.241 52.241 51.150 1.091 RESID 19 (L): CB 43.403 43.403 44.071 -0.668 RESID 19 (L): H 8.674 8.674 8.099 0.575 RESID 20 (P): HA 4.788 4.788 4.517 0.271 RESID 20 (P): C 177.352 177.352 175.793 1.559 RESID 20 (P): CA 63.146 63.146 62.813 0.333 RESID 20 (P): CB 29.492 29.492 31.953 -2.461 RESID 21 (V): N 119.308 119.308 117.638 1.670 RESID 21 (V): HA 4.138 4.138 4.461 -0.323 RESID 21 (V): CA 61.308 61.308 59.551 1.757 RESID 21 (V): CB 34.628 34.628 34.774 -0.146 RESID 21 (V): H 7.850 7.850 7.513 0.337 RESID 22 (S): N 121.709 121.709 117.126 4.583 RESID 22 (S): HA 4.589 4.589 4.448 0.141 RESID 22 (S): C 170.922 170.922 174.498 -3.576 RESID 22 (S): CA 59.316 59.316 60.280 -0.964 RESID 22 (S): CB 64.576 64.576 63.327 1.249 RESID 22 (S): H 8.671 8.671 8.607 0.064 RESID 23 (R): N 120.473 120.473 115.621 4.852 RESID 23 (R): HA 4.579 4.579 4.475 0.104 RESID 23 (R): C 171.215 171.215 173.451 -2.236 RESID 23 (R): CA 55.396 55.396 55.127 0.269 RESID 23 (R): CB 32.391 32.391 31.052 1.339 RESID 23 (R): H 7.828 7.828 7.552 0.276 RESID 24 (I): N 120.563 120.563 121.601 -1.038 RESID 24 (I): HA 4.435 4.435 5.065 -0.630 RESID 24 (I): C 176.100 176.100 176.500 -0.400 RESID 24 (I): CA 62.503 62.503 59.170 3.333 RESID 24 (I): CB 39.509 39.509 37.523 1.986 RESID 24 (I): H 8.085 8.085 8.354 -0.269 RESID 25 (K): N 127.474 127.474 127.514 -0.040 RESID 25 (K): HA 4.771 4.771 4.605 0.166 RESID 25 (K): C 173.336 173.336 174.214 -0.878 RESID 25 (K): CA 55.120 55.120 54.407 0.713 RESID 25 (K): CB 35.825 35.825 35.694 0.131 RESID 25 (K): H 8.526 8.526 8.312 0.214 RESID 26 (T): N 114.644 114.644 112.435 2.209 RESID 26 (T): HA 5.512 5.512 5.439 0.073 RESID 26 (T): C 169.422 169.422 173.727 -4.305 RESID 26 (T): CA 60.264 60.264 59.902 0.362 RESID 26 (T): CB 72.098 72.098 70.078 2.020 RESID 26 (T): H 7.998 7.998 7.938 0.060 RESID 27 (Y): N 122.745 122.745 125.415 -2.670 RESID 27 (Y): HA 4.877 4.877 4.624 0.253 RESID 27 (Y): CA 57.331 57.331 57.096 0.235 RESID 27 (Y): CB 42.601 42.601 41.480 1.121 RESID 27 (Y): H 8.848 8.848 8.504 0.344 RESID 28 (T): N 117.167 117.167 119.550 -2.383 RESID 28 (T): HA 5.005 5.005 5.279 -0.274 RESID 28 (T): C 169.027 169.027 173.795 -4.768 RESID 28 (T): CA 61.921 61.921 61.549 0.372 RESID 28 (T): CB 70.988 70.988 69.841 1.147 RESID 28 (T): H 8.532 8.532 8.563 -0.031 RESID 29 (I): N 124.474 124.474 129.398 -4.924 RESID 29 (I): HA 4.352 4.352 4.374 -0.022 RESID 29 (I): C 171.747 171.747 174.867 -3.120 RESID 29 (I): CA 60.205 60.205 60.417 -0.212 RESID 29 (I): CB 42.025 42.025 39.624 2.401 RESID 29 (I): H 8.782 8.782 9.258 -0.476 RESID 30 (T): N 120.157 120.157 119.519 0.638 RESID 30 (T): HA 5.143 5.143 5.578 -0.435 RESID 30 (T): C 170.054 170.054 173.949 -3.895 RESID 30 (T): CA 60.664 60.664 59.704 0.960 RESID 30 (T): CB 71.397 71.397 69.437 1.960 RESID 30 (T): H 8.475 8.475 8.588 -0.113 RESID 31 (E): N 126.425 126.425 124.404 2.021 RESID 31 (E): HA 4.651 4.651 4.491 0.160 RESID 31 (E): C 176.004 176.004 176.389 -0.385 RESID 31 (E): CA 55.212 55.212 55.649 -0.437 RESID 31 (E): CB 31.637 31.637 31.012 0.625 RESID 31 (E): H 8.589 8.589 8.007 0.582 RESID 32 (G): N 116.534 116.534 113.497 3.037 RESID 32 (G): CA 47.692 47.692 45.524 2.168 RESID 32 (G): H 8.996 8.996 8.721 0.275 RESID 33 (S): HA 4.452 4.452 4.312 0.140 RESID 33 (S): C 173.267 173.267 173.051 0.216 RESID 33 (S): CA 59.715 59.715 58.620 1.095 RESID 33 (S): CB 59.715 59.715 62.878 -3.163 RESID 34 (L): N 116.305 116.305 120.826 -4.521 RESID 34 (L): HA 4.661 4.661 4.478 0.183 RESID 34 (L): C 173.314 173.314 174.066 -0.752 RESID 34 (L): CA 55.304 55.304 55.180 0.124 RESID 34 (L): CB 44.132 44.132 45.766 -1.634 RESID 34 (L): H 8.425 8.425 8.368 0.057 RESID 35 (R): N 127.474 127.474 127.429 0.045 RESID 35 (R): HA 5.191 5.191 5.272 -0.081 RESID 35 (R): C 175.720 175.720 174.325 1.395 RESID 35 (R): CA 55.304 55.304 54.576 0.728 RESID 35 (R): CB 32.808 32.808 32.589 0.219 RESID 35 (R): H 8.560 8.560 9.326 -0.766 RESID 36 (C): N 122.335 122.335 125.775 -3.440 RESID 36 (C): HA 5.849 5.849 5.593 0.256 RESID 36 (C): CA 55.839 55.839 57.936 -2.097 RESID 36 (C): CB 50.065 50.065 30.983 19.082 RESID 36 (C): H 9.179 9.179 9.195 -0.016 RESID 37 (V): N 122.327 122.327 125.098 -2.771 RESID 37 (V): HA 4.753 4.753 5.245 -0.492 RESID 37 (V): CA 61.106 61.106 60.604 0.502 RESID 37 (V): CB 35.159 35.159 34.207 0.952 RESID 37 (V): H 9.308 9.308 9.193 0.115 RESID 38 (I): N 126.295 126.295 126.445 -0.150 RESID 38 (I): HA 4.848 4.848 4.979 -0.131 RESID 38 (I): CA 60.480 60.480 60.084 0.396 RESID 38 (I): CB 40.891 40.891 40.087 0.804 RESID 38 (I): H 9.014 9.014 9.001 0.013 RESID 39 (F): N 124.882 124.882 127.586 -2.704 RESID 39 (F): HA 5.307 5.307 5.027 0.280 RESID 39 (F): C 174.855 174.855 175.274 -0.419 RESID 39 (F): CA 56.498 56.498 56.886 -0.388 RESID 39 (F): CB 41.507 41.507 39.629 1.878 RESID 39 (F): H 9.700 9.700 9.614 0.086 RESID 40 (I): N 124.722 124.722 126.625 -1.903 RESID 40 (I): HA 4.722 4.722 4.522 0.200 RESID 40 (I): C 173.603 173.603 175.389 -1.786 RESID 40 (I): CA 61.736 61.736 60.831 0.904 RESID 40 (I): CB 38.911 38.911 38.227 0.684 RESID 40 (I): H 9.313 9.313 8.764 0.549 RESID 41 (T): N 116.571 116.571 121.372 -4.801 RESID 41 (T): HA 4.988 4.988 4.670 0.318 RESID 41 (T): C 171.363 171.363 173.792 -2.429 RESID 41 (T): CA 59.776 59.776 59.599 0.178 RESID 41 (T): CB 72.930 72.930 71.036 1.894 RESID 41 (T): H 8.593 8.593 8.773 -0.180 RESID 42 (K): N 116.228 116.228 115.328 0.900 RESID 42 (K): HA 4.407 4.407 4.480 -0.073 RESID 42 (K): CA 59.500 59.500 56.751 2.749 RESID 42 (K): CB 33.333 33.333 31.829 1.504 RESID 42 (K): H 8.597 8.597 8.554 0.043 RESID 43 (R): N 113.916 113.916 115.434 -1.518 RESID 43 (R): HA 4.651 4.651 4.596 0.055 RESID 43 (R): C 176.160 176.160 175.143 1.017 RESID 43 (R): CA 55.212 55.212 56.078 -0.866 RESID 43 (R): CB 31.550 31.550 33.854 -2.304 RESID 43 (R): H 7.753 7.753 7.591 0.162 RESID 44 (G): N 107.712 107.712 106.402 1.310 RESID 44 (G): C 163.798 163.798 171.869 -8.071 RESID 44 (G): CA 46.122 46.122 44.945 1.177 RESID 44 (G): H 7.498 7.498 8.090 -0.592 RESID 45 (L): N 120.948 120.948 120.685 0.263 RESID 45 (L): HA 5.531 5.531 5.431 0.100 RESID 45 (L): C 175.801 175.801 174.875 0.926 RESID 45 (L): CA 54.201 54.201 54.329 -0.128 RESID 45 (L): CB 47.446 47.446 46.691 0.755 RESID 45 (L): H 8.374 8.374 9.145 -0.771 RESID 46 (K): N 124.968 124.968 124.410 0.558 RESID 46 (K): HA 5.333 5.333 5.095 0.238 RESID 46 (K): C 171.169 171.169 174.011 -2.842 RESID 46 (K): CA 55.855 55.855 55.210 0.645 RESID 46 (K): CB 36.746 36.746 36.363 0.383 RESID 46 (K): H 9.115 9.115 9.251 -0.136 RESID 47 (V): N 126.006 126.006 126.410 -0.404 RESID 47 (V): HA 5.253 5.253 5.391 -0.138 RESID 47 (V): C 173.892 173.892 173.182 0.710 RESID 47 (V): CA 60.940 60.940 59.635 1.305 RESID 47 (V): CB 34.851 34.851 35.583 -0.732 RESID 47 (V): H 9.221 9.221 9.234 -0.013 RESID 48 (C): N 123.279 123.279 128.219 -4.940 RESID 48 (C): HA 6.040 6.040 4.921 1.119 RESID 48 (C): C 172.554 172.554 173.382 -0.828 RESID 48 (C): CA 55.181 55.181 58.095 -2.914 RESID 48 (C): CB 48.662 48.662 28.261 20.401 RESID 48 (C): H 9.201 9.201 9.045 0.156 RESID 49 (C): N 119.872 119.872 128.330 -8.458 RESID 49 (C): HA 5.679 5.679 5.638 0.041 RESID 49 (C): CA 56.214 56.214 57.764 -1.550 RESID 49 (C): CB 48.015 48.015 30.923 17.092 RESID 49 (C): H 9.117 9.117 8.743 0.374 RESID 50 (D): N 123.093 123.093 122.028 1.065 RESID 50 (D): HA 5.162 5.162 5.283 -0.121 RESID 50 (D): CA 52.869 52.869 51.840 1.029 RESID 50 (D): CB 42.838 42.838 44.631 -1.793 RESID 50 (D): H 8.837 8.837 9.179 -0.342 RESID 51 (P): HA 4.725 4.725 4.494 0.231 RESID 51 (P): C 178.489 178.489 175.860 2.629 RESID 51 (P): CA 63.575 63.575 63.352 0.223 RESID 51 (P): CB 32.550 32.550 30.577 1.973 RESID 52 (Q): N 120.594 120.594 112.991 7.603 RESID 52 (Q): HA 4.368 4.368 4.096 0.272 RESID 52 (Q): C 175.779 175.779 175.135 0.644 RESID 52 (Q): CA 56.155 56.155 56.879 -0.724 RESID 52 (Q): CB 30.069 30.069 25.972 4.097 RESID 52 (Q): H 8.504 8.504 8.290 0.214 RESID 53 (A): N 124.936 124.936 120.205 4.731 RESID 53 (A): HA 4.342 4.342 4.358 -0.016 RESID 53 (A): CA 53.214 53.214 54.096 -0.882 RESID 53 (A): CB 19.978 19.978 19.478 0.500 RESID 53 (A): H 8.290 8.290 8.721 -0.431 RESID 54 (T): N 112.200 112.200 112.997 -0.797 RESID 54 (T): HA 4.318 4.318 4.366 -0.048 RESID 54 (T): CA 62.594 62.594 62.245 0.349 RESID 54 (T): CB 70.341 70.341 69.569 0.772 RESID 54 (T): H 8.011 8.011 8.061 -0.050 RESID 55 (W): N 122.937 122.937 124.746 -1.809 RESID 55 (W): HA 4.803 4.803 4.780 0.023 RESID 55 (W): C 176.602 176.602 176.154 0.448 RESID 55 (W): CA 57.651 57.651 56.985 0.666 RESID 55 (W): CB 30.105 30.105 27.917 2.188 RESID 55 (W): H 7.979 7.979 7.838 0.141 RESID 56 (V): N 121.829 121.829 118.053 3.776 RESID 56 (V): HA 4.031 4.031 4.531 -0.500 RESID 56 (V): C 175.779 175.779 175.386 0.393 RESID 56 (V): CA 63.060 63.060 61.317 1.743 RESID 56 (V): CB 33.012 33.012 33.040 -0.028 RESID 56 (V): H 7.817 7.817 7.636 0.181 RESID 57 (R): N 123.817 123.817 125.582 -1.765 RESID 57 (R): HA 4.305 4.305 4.620 -0.315 RESID 57 (R): C 176.484 176.484 175.305 1.179 RESID 57 (R): CA 56.741 56.741 55.140 1.601 RESID 57 (R): CB 31.502 31.502 33.095 -1.593 RESID 57 (R): H 8.087 8.087 8.496 -0.409 RESID 58 (D): N 121.452 121.452 124.027 -2.575 RESID 58 (D): HA 4.717 4.717 4.587 0.130 RESID 58 (D): C 177.508 177.508 176.830 0.678 RESID 58 (D): CA 54.966 54.966 55.397 -0.430 RESID 58 (D): CB 42.021 42.021 41.099 0.922 RESID 58 (D): H 8.240 8.240 8.623 -0.383 RESID 59 (V): N 120.104 120.104 121.173 -1.069 RESID 59 (V): HA 4.167 4.167 4.265 -0.098 RESID 59 (V): C 177.636 177.636 176.407 1.229 RESID 59 (V): CA 63.146 63.146 62.080 1.067 RESID 59 (V): CB 33.377 33.377 32.119 1.258 RESID 59 (V): H 8.059 8.059 8.136 -0.077 RESID 60 (V): N 123.394 123.394 121.596 1.798 RESID 60 (V): HA 4.143 4.143 4.117 0.026 RESID 60 (V): C 177.956 177.956 175.427 2.529 RESID 60 (V): CA 63.452 63.452 62.393 1.059 RESID 60 (V): CB 33.012 33.012 32.581 0.431 RESID 60 (V): H 8.115 8.115 7.589 0.526 RESID 61 (R): N 124.402 124.402 124.641 -0.239 RESID 61 (R): HA 4.633 4.633 4.653 -0.020 RESID 61 (R): C 177.786 177.786 175.657 2.129 RESID 61 (R): CA 56.713 56.713 55.382 1.331 RESID 61 (R): CB 31.306 31.306 31.218 0.088 RESID 61 (R): H 8.350 8.350 8.220 0.130 RESID 62 (S): N 121.629 121.629 117.220 4.409 RESID 62 (S): HA 4.579 4.579 4.351 0.228 RESID 62 (S): C 177.687 177.687 174.170 3.517 RESID 62 (S): CA 56.270 56.270 58.316 -2.046 RESID 62 (S): CB 70.537 70.537 63.706 6.832 RESID 62 (S): H 8.253 8.253 8.850 -0.597 RESID 63 (M): N 121.452 121.452 121.292 0.160 RESID 63 (M): HA 4.706 4.706 4.294 0.412 RESID 63 (M): C 177.252 177.252 173.508 3.744 RESID 63 (M): CA 54.861 54.861 55.759 -0.898 RESID 63 (M): CB 31.514 31.514 32.543 -1.029 RESID 63 (M): H 8.245 8.245 7.779 0.466 RESID 64 (D): N 120.811 120.811 124.299 -3.488 RESID 64 (D): C 177.786 177.786 175.036 2.750 RESID 64 (D): CA 56.468 56.468 53.269 3.199 RESID 64 (D): CB 33.377 33.377 43.131 -9.754 RESID 64 (D): H 8.251 8.251 8.428 -0.177 RESID 65 (R): N 120.563 120.563 120.239 0.324 RESID 65 (R): HA 4.469 4.469 4.625 -0.156 RESID 65 (R): C 179.397 179.397 176.217 3.180 RESID 65 (R): CA 57.080 57.080 55.344 1.736 RESID 65 (R): CB 33.510 33.510 31.401 2.109 RESID 65 (R): H 8.145 8.145 8.490 -0.345 N HA C CA CB H RESID 3 (S): 3.772 ----- -2.404 4.588 -1.658 -0.023 RESID 4 (E): -0.276 ----- 2.629 1.448 1.607 -0.147 RESID 5 (V): -6.303 0.028 ----- 1.394 1.567 0.183 RESID 6 (S): -5.708 -0.008 ----- 1.189 1.659 -0.467 RESID 7 (D): -3.283 0.074 2.818 0.859 0.753 -0.051 RESID 8 (K): -4.335 -0.132 2.056 1.248 -2.887 0.136 RESID 9 (R): 3.508 0.375 3.070 -0.084 3.092 -0.434 RESID 10 (T): 6.365 0.104 ----- -2.638 -4.844 0.382 RESID 11 (C): 1.257 1.496 -4.519 -2.293 13.866 -0.406 RESID 12 (V): -2.669 0.030 ----- 0.239 1.223 -0.062 RESID 13 (S): -1.471 0.261 ----- 0.585 1.068 0.210 RESID 14 (L): 1.316 0.099 0.451 1.064 0.238 -0.117 RESID 15 (T): 2.899 0.365 -2.184 0.241 0.529 0.257 RESID 16 (T): -2.694 0.095 ----- 1.246 1.430 -0.268 RESID 17 (Q): -1.901 0.309 ----- 0.013 0.530 -0.167 RESID 18 (R): -2.583 0.469 1.746 0.086 1.379 -0.465 RESID 19 (L): -1.515 ----- ----- 1.091 -0.668 0.575 RESID 20 (P): ----- 0.271 1.559 0.333 -2.461 ----- RESID 21 (V): 1.670 -0.323 ----- 1.757 -0.146 0.337 RESID 22 (S): 4.583 0.141 -3.576 -0.964 1.249 0.064 RESID 23 (R): 4.852 0.104 -2.236 0.269 1.339 0.276 RESID 24 (I): -1.038 -0.630 -0.400 3.333 1.986 -0.269 RESID 25 (K): -0.040 0.166 -0.878 0.713 0.131 0.214 RESID 26 (T): 2.209 0.073 -4.305 0.362 2.020 0.060 RESID 27 (Y): -2.670 0.253 ----- 0.235 1.121 0.344 RESID 28 (T): -2.383 -0.274 -4.768 0.372 1.147 -0.031 RESID 29 (I): -4.924 -0.022 -3.120 -0.212 2.401 -0.476 RESID 30 (T): 0.638 -0.435 -3.895 0.960 1.960 -0.113 RESID 31 (E): 2.021 0.160 -0.385 -0.437 0.625 0.582 RESID 32 (G): 3.037 ----- ----- 2.168 ----- 0.275 RESID 33 (S): ----- 0.140 0.216 1.095 -3.163 ----- RESID 34 (L): -4.521 0.183 -0.752 0.124 -1.634 0.057 RESID 35 (R): 0.045 -0.081 1.395 0.728 0.219 -0.766 RESID 36 (C): -3.440 0.256 ----- -2.097 19.082 -0.016 RESID 37 (V): -2.771 -0.492 ----- 0.502 0.952 0.115 RESID 38 (I): -0.150 -0.131 ----- 0.396 0.804 0.013 RESID 39 (F): -2.704 0.280 -0.419 -0.388 1.878 0.086 RESID 40 (I): -1.903 0.200 -1.786 0.904 0.684 0.549 RESID 41 (T): -4.801 0.318 -2.429 0.178 1.894 -0.180 RESID 42 (K): 0.900 -0.073 ----- 2.749 1.504 0.043 RESID 43 (R): -1.518 0.055 1.017 -0.866 -2.304 0.162 RESID 44 (G): 1.310 ----- -8.071 1.177 ----- -0.592 RESID 45 (L): 0.263 0.100 0.926 -0.128 0.755 -0.771 RESID 46 (K): 0.558 0.238 -2.842 0.645 0.383 -0.136 RESID 47 (V): -0.404 -0.138 0.710 1.305 -0.732 -0.013 RESID 48 (C): -4.940 1.119 -0.828 -2.914 20.401 0.156 RESID 49 (C): -8.458 0.041 ----- -1.550 17.092 0.374 RESID 50 (D): 1.065 -0.121 ----- 1.029 -1.793 -0.342 RESID 51 (P): ----- 0.231 2.629 0.223 1.973 ----- RESID 52 (Q): 7.603 0.272 0.644 -0.724 4.097 0.214 RESID 53 (A): 4.731 -0.016 ----- -0.882 0.500 -0.431 RESID 54 (T): -0.797 -0.048 ----- 0.349 0.772 -0.050 RESID 55 (W): -1.809 0.023 0.448 0.666 2.188 0.141 RESID 56 (V): 3.776 -0.500 0.393 1.743 -0.028 0.181 RESID 57 (R): -1.765 -0.315 1.179 1.601 -1.593 -0.409 RESID 58 (D): -2.575 0.130 0.678 -0.430 0.922 -0.383 RESID 59 (V): -1.069 -0.098 1.229 1.067 1.258 -0.077 RESID 60 (V): 1.798 0.026 2.529 1.059 0.431 0.526 RESID 61 (R): -0.239 -0.020 2.129 1.331 0.088 0.130 RESID 62 (S): 4.409 0.228 3.517 -2.046 6.832 -0.597 RESID 63 (M): 0.160 0.412 3.744 -0.898 -1.029 0.466 RESID 64 (D): -3.488 ----- 2.750 3.199 -9.754 -0.177 RESID 65 (R): 0.324 -0.156 3.180 1.736 2.109 -0.345 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 60 Average Difference: 0.435 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 61 Average Difference: -0.084 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 2.616 ppm Count: 45 Average Difference: 0.094 +/- 2.644 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 64 Average Difference: -0.589 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 5.069 ppm Count: 61 Average Difference: -1.558 +/- 4.864 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 60 Average Difference: 0.028 +/- 0.331 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.276 2.057 RESID 2 (G): CA 52.881 52.881 44.401 8.479 RESID 3 (S): N 119.606 119.606 115.751 3.855 RESID 3 (S): C 171.619 171.619 174.238 -2.619 RESID 3 (S): CA 62.684 62.684 58.077 4.607 RESID 3 (S): CB 62.684 62.684 63.645 -0.961 RESID 3 (S): H 8.031 8.031 8.365 -0.334 RESID 4 (E): N 122.937 122.937 126.529 -3.592 RESID 4 (E): C 178.452 178.452 175.726 2.726 RESID 4 (E): CA 57.387 57.387 56.377 1.010 RESID 4 (E): CB 30.575 30.575 30.337 0.239 RESID 4 (E): H 7.979 7.979 8.632 -0.653 RESID 5 (V): N 120.522 120.522 124.335 -3.813 RESID 5 (V): HA 4.269 4.269 4.264 0.005 RESID 5 (V): CA 62.840 62.840 61.487 1.353 RESID 5 (V): CB 33.194 33.194 32.527 0.667 RESID 5 (V): H 8.185 8.185 8.372 -0.187 RESID 6 (S): N 119.109 119.109 122.355 -3.246 RESID 6 (S): HA 4.560 4.560 4.591 -0.031 RESID 6 (S): CA 58.826 58.826 57.511 1.315 RESID 6 (S): CB 64.865 64.865 64.688 0.177 RESID 6 (S): H 8.340 8.340 8.560 -0.220 RESID 7 (D): N 122.786 122.786 125.966 -3.180 RESID 7 (D): HA 4.706 4.706 4.662 0.044 RESID 7 (D): C 177.572 177.572 175.790 1.782 RESID 7 (D): CA 54.936 54.936 54.731 0.205 RESID 7 (D): CB 41.984 41.984 40.020 1.964 RESID 7 (D): H 8.347 8.347 8.748 -0.401 RESID 8 (K): N 119.939 119.939 122.404 -2.465 RESID 8 (K): HA 4.407 4.407 4.169 0.238 RESID 8 (K): C 178.323 178.323 177.225 1.098 RESID 8 (K): CA 56.844 56.844 58.371 -1.527 RESID 8 (K): CB 31.076 31.076 33.044 -1.968 RESID 8 (K): H 8.060 8.060 8.005 0.055 RESID 9 (R): N 121.813 121.813 120.267 1.546 RESID 9 (R): HA 4.469 4.469 4.550 -0.081 RESID 9 (R): C 178.148 178.148 175.635 2.513 RESID 9 (R): CA 56.779 56.779 55.835 0.944 RESID 9 (R): CB 31.062 31.062 29.523 1.540 RESID 9 (R): H 8.352 8.352 8.113 0.239 RESID 10 (T): N 116.680 116.680 120.779 -4.099 RESID 10 (T): HA 4.487 4.487 4.487 -0.000 RESID 10 (T): CA 59.286 59.286 62.754 -3.468 RESID 10 (T): CB 64.412 64.412 70.095 -5.683 RESID 10 (T): H 8.263 8.263 8.015 0.248 RESID 11 (C): N 124.443 124.443 125.735 -1.292 RESID 11 (C): HA 6.292 6.292 5.305 0.987 RESID 11 (C): C 169.873 169.873 173.764 -3.891 RESID 11 (C): CA 55.610 55.610 57.003 -1.393 RESID 11 (C): CB 44.241 44.241 30.335 13.906 RESID 11 (C): H 8.166 8.166 8.794 -0.628 RESID 12 (V): N 118.379 118.379 120.082 -1.703 RESID 12 (V): HA 4.713 4.713 4.686 0.027 RESID 12 (V): CA 60.970 60.970 59.906 1.064 RESID 12 (V): CB 35.720 35.720 34.612 1.108 RESID 12 (V): H 9.190 9.190 9.273 -0.083 RESID 13 (S): N 118.231 118.231 119.586 -1.355 RESID 13 (S): HA 5.457 5.457 5.224 0.233 RESID 13 (S): CA 57.815 57.815 57.052 0.763 RESID 13 (S): CB 66.744 66.744 65.500 1.244 RESID 13 (S): H 8.477 8.477 8.191 0.286 RESID 14 (L): N 125.590 125.590 125.491 0.099 RESID 14 (L): HA 4.816 4.816 4.666 0.150 RESID 14 (L): C 176.497 176.497 175.951 0.546 RESID 14 (L): CA 55.068 55.068 54.160 0.908 RESID 14 (L): CB 45.750 45.750 45.216 0.534 RESID 14 (L): H 9.031 9.031 8.710 0.321 RESID 15 (T): N 121.083 121.083 120.139 0.944 RESID 15 (T): HA 4.870 4.870 4.648 0.222 RESID 15 (T): C 171.445 171.445 173.562 -2.117 RESID 15 (T): CA 62.607 62.607 62.220 0.387 RESID 15 (T): CB 70.127 70.127 69.109 1.018 RESID 15 (T): H 8.684 8.684 8.527 0.157 RESID 16 (T): N 117.142 117.142 119.934 -2.792 RESID 16 (T): HA 4.724 4.724 4.473 0.251 RESID 16 (T): CA 61.091 61.091 61.233 -0.142 RESID 16 (T): CB 71.260 71.260 70.176 1.084 RESID 16 (T): H 8.114 8.114 8.321 -0.207 RESID 17 (Q): N 119.423 119.423 123.761 -4.338 RESID 17 (Q): HA 4.497 4.497 3.947 0.550 RESID 17 (Q): CA 56.561 56.561 57.282 -0.721 RESID 17 (Q): CB 29.844 29.844 29.264 0.580 RESID 17 (Q): H 8.260 8.260 8.634 -0.374 RESID 18 (R): N 119.630 119.630 119.933 -0.303 RESID 18 (R): HA 4.507 4.507 4.736 -0.229 RESID 18 (R): C 177.434 177.434 175.018 2.416 RESID 18 (R): CA 57.111 57.111 55.012 2.099 RESID 18 (R): CB 30.895 30.895 30.340 0.555 RESID 18 (R): H 8.190 8.190 8.326 -0.136 RESID 19 (L): N 125.797 125.797 119.581 6.216 RESID 19 (L): CA 52.241 52.241 51.431 0.810 RESID 19 (L): CB 43.403 43.403 42.262 1.141 RESID 19 (L): H 8.674 8.674 7.872 0.802 RESID 20 (P): HA 4.788 4.788 4.468 0.320 RESID 20 (P): C 177.352 177.352 176.089 1.263 RESID 20 (P): CA 63.146 63.146 62.946 0.200 RESID 20 (P): CB 29.492 29.492 31.834 -2.342 RESID 21 (V): N 119.308 119.308 117.816 1.492 RESID 21 (V): HA 4.138 4.138 4.550 -0.412 RESID 21 (V): CA 61.308 61.308 61.036 0.272 RESID 21 (V): CB 34.628 34.628 34.305 0.323 RESID 21 (V): H 7.850 7.850 7.897 -0.047 RESID 22 (S): N 121.709 121.709 120.888 0.821 RESID 22 (S): HA 4.589 4.589 4.335 0.254 RESID 22 (S): C 170.922 170.922 174.674 -3.752 RESID 22 (S): CA 59.316 59.316 59.376 -0.059 RESID 22 (S): CB 64.576 64.576 63.761 0.815 RESID 22 (S): H 8.671 8.671 8.812 -0.141 RESID 23 (R): N 120.473 120.473 119.937 0.536 RESID 23 (R): HA 4.579 4.579 4.399 0.180 RESID 23 (R): C 171.215 171.215 174.047 -2.832 RESID 23 (R): CA 55.396 55.396 55.414 -0.018 RESID 23 (R): CB 32.391 32.391 32.365 0.026 RESID 23 (R): H 7.828 7.828 7.652 0.176 RESID 24 (I): N 120.563 120.563 125.168 -4.605 RESID 24 (I): HA 4.435 4.435 4.588 -0.153 RESID 24 (I): C 176.100 176.100 176.068 0.032 RESID 24 (I): CA 62.503 62.503 61.045 1.458 RESID 24 (I): CB 39.509 39.509 36.585 2.924 RESID 24 (I): H 8.085 8.085 8.510 -0.425 RESID 25 (K): N 127.474 127.474 127.234 0.240 RESID 25 (K): HA 4.771 4.771 4.671 0.100 RESID 25 (K): C 173.336 173.336 175.161 -1.825 RESID 25 (K): CA 55.120 55.120 54.606 0.514 RESID 25 (K): CB 35.825 35.825 34.894 0.931 RESID 25 (K): H 8.526 8.526 7.857 0.669 RESID 26 (T): N 114.644 114.644 112.551 2.093 RESID 26 (T): HA 5.512 5.512 5.456 0.056 RESID 26 (T): C 169.422 169.422 173.808 -4.386 RESID 26 (T): CA 60.264 60.264 59.809 0.455 RESID 26 (T): CB 72.098 72.098 70.437 1.661 RESID 26 (T): H 7.998 7.998 8.049 -0.051 RESID 27 (Y): N 122.745 122.745 125.477 -2.732 RESID 27 (Y): HA 4.877 4.877 4.670 0.207 RESID 27 (Y): CA 57.331 57.331 57.270 0.061 RESID 27 (Y): CB 42.601 42.601 41.688 0.914 RESID 27 (Y): H 8.848 8.848 8.887 -0.039 RESID 28 (T): N 117.167 117.167 119.058 -1.891 RESID 28 (T): HA 5.005 5.005 5.394 -0.389 RESID 28 (T): C 169.027 169.027 173.705 -4.678 RESID 28 (T): CA 61.921 61.921 61.513 0.408 RESID 28 (T): CB 70.988 70.988 70.197 0.791 RESID 28 (T): H 8.532 8.532 8.488 0.044 RESID 29 (I): N 124.474 124.474 128.656 -4.182 RESID 29 (I): HA 4.352 4.352 4.394 -0.042 RESID 29 (I): C 171.747 171.747 175.042 -3.295 RESID 29 (I): CA 60.205 60.205 60.493 -0.288 RESID 29 (I): CB 42.025 42.025 40.419 1.606 RESID 29 (I): H 8.782 8.782 9.273 -0.491 RESID 30 (T): N 120.157 120.157 118.769 1.388 RESID 30 (T): HA 5.143 5.143 5.085 0.058 RESID 30 (T): C 170.054 170.054 174.027 -3.973 RESID 30 (T): CA 60.664 60.664 60.064 0.600 RESID 30 (T): CB 71.397 71.397 69.467 1.930 RESID 30 (T): H 8.475 8.475 8.603 -0.128 RESID 31 (E): N 126.425 126.425 126.226 0.199 RESID 31 (E): HA 4.651 4.651 4.410 0.241 RESID 31 (E): C 176.004 176.004 176.669 -0.665 RESID 31 (E): CA 55.212 55.212 55.439 -0.227 RESID 31 (E): CB 31.637 31.637 28.847 2.790 RESID 31 (E): H 8.589 8.589 8.234 0.355 RESID 32 (G): N 116.534 116.534 115.410 1.124 RESID 32 (G): CA 47.692 47.692 45.367 2.325 RESID 32 (G): H 8.996 8.996 8.751 0.245 RESID 33 (S): HA 4.452 4.452 4.079 0.373 RESID 33 (S): C 173.267 173.267 173.258 0.009 RESID 33 (S): CA 59.715 59.715 58.884 0.831 RESID 33 (S): CB 59.715 59.715 63.328 -3.613 RESID 34 (L): N 116.305 116.305 119.884 -3.579 RESID 34 (L): HA 4.661 4.661 4.580 0.081 RESID 34 (L): C 173.314 173.314 175.066 -1.752 RESID 34 (L): CA 55.304 55.304 54.221 1.083 RESID 34 (L): CB 44.132 44.132 43.926 0.206 RESID 34 (L): H 8.425 8.425 7.554 0.871 RESID 35 (R): N 127.474 127.474 124.655 2.819 RESID 35 (R): HA 5.191 5.191 5.222 -0.031 RESID 35 (R): C 175.720 175.720 175.075 0.645 RESID 35 (R): CA 55.304 55.304 54.676 0.628 RESID 35 (R): CB 32.808 32.808 32.035 0.773 RESID 35 (R): H 8.560 8.560 9.284 -0.724 RESID 36 (C): N 122.335 122.335 124.557 -2.222 RESID 36 (C): HA 5.849 5.849 5.302 0.547 RESID 36 (C): CA 55.839 55.839 58.492 -2.652 RESID 36 (C): CB 50.065 50.065 29.460 20.605 RESID 36 (C): H 9.179 9.179 9.364 -0.185 RESID 37 (V): N 122.327 122.327 125.655 -3.328 RESID 37 (V): HA 4.753 4.753 5.336 -0.583 RESID 37 (V): CA 61.106 61.106 60.702 0.404 RESID 37 (V): CB 35.159 35.159 34.309 0.850 RESID 37 (V): H 9.308 9.308 9.513 -0.205 RESID 38 (I): N 126.295 126.295 126.471 -0.176 RESID 38 (I): HA 4.848 4.848 4.996 -0.148 RESID 38 (I): CA 60.480 60.480 60.096 0.384 RESID 38 (I): CB 40.891 40.891 39.968 0.923 RESID 38 (I): H 9.014 9.014 9.124 -0.110 RESID 39 (F): N 124.882 124.882 127.292 -2.410 RESID 39 (F): HA 5.307 5.307 5.321 -0.014 RESID 39 (F): C 174.855 174.855 175.848 -0.993 RESID 39 (F): CA 56.498 56.498 56.354 0.144 RESID 39 (F): CB 41.507 41.507 39.956 1.551 RESID 39 (F): H 9.700 9.700 9.614 0.086 RESID 40 (I): N 124.722 124.722 126.866 -2.144 RESID 40 (I): HA 4.722 4.722 4.398 0.324 RESID 40 (I): C 173.603 173.603 175.291 -1.688 RESID 40 (I): CA 61.736 61.736 61.201 0.535 RESID 40 (I): CB 38.911 38.911 38.052 0.859 RESID 40 (I): H 9.313 9.313 9.299 0.014 RESID 41 (T): N 116.571 116.571 118.263 -1.692 RESID 41 (T): HA 4.988 4.988 4.874 0.114 RESID 41 (T): C 171.363 171.363 175.257 -3.894 RESID 41 (T): CA 59.776 59.776 59.688 0.088 RESID 41 (T): CB 72.930 72.930 71.999 0.931 RESID 41 (T): H 8.593 8.593 9.105 -0.512 RESID 42 (K): N 116.228 116.228 120.838 -4.610 RESID 42 (K): HA 4.407 4.407 4.542 -0.135 RESID 42 (K): CA 59.500 59.500 57.753 1.747 RESID 42 (K): CB 33.333 33.333 31.442 1.891 RESID 42 (K): H 8.597 8.597 8.853 -0.256 RESID 43 (R): N 113.916 113.916 116.814 -2.898 RESID 43 (R): HA 4.651 4.651 4.852 -0.201 RESID 43 (R): C 176.160 176.160 175.240 0.920 RESID 43 (R): CA 55.212 55.212 55.273 -0.061 RESID 43 (R): CB 31.550 31.550 32.166 -0.616 RESID 43 (R): H 7.753 7.753 7.389 0.364 RESID 44 (G): N 107.712 107.712 106.938 0.774 RESID 44 (G): C 163.798 163.798 172.073 -8.275 RESID 44 (G): CA 46.122 46.122 45.641 0.482 RESID 44 (G): H 7.498 7.498 7.699 -0.201 RESID 45 (L): N 120.948 120.948 119.435 1.513 RESID 45 (L): HA 5.531 5.531 5.362 0.169 RESID 45 (L): C 175.801 175.801 174.645 1.156 RESID 45 (L): CA 54.201 54.201 54.558 -0.357 RESID 45 (L): CB 47.446 47.446 47.588 -0.142 RESID 45 (L): H 8.374 8.374 8.655 -0.281 RESID 46 (K): N 124.968 124.968 122.084 2.884 RESID 46 (K): HA 5.333 5.333 5.015 0.318 RESID 46 (K): C 171.169 171.169 174.225 -3.056 RESID 46 (K): CA 55.855 55.855 55.140 0.715 RESID 46 (K): CB 36.746 36.746 36.027 0.719 RESID 46 (K): H 9.115 9.115 8.907 0.208 RESID 47 (V): N 126.006 126.006 127.035 -1.029 RESID 47 (V): HA 5.253 5.253 5.318 -0.065 RESID 47 (V): C 173.892 173.892 173.418 0.474 RESID 47 (V): CA 60.940 60.940 59.696 1.244 RESID 47 (V): CB 34.851 34.851 34.782 0.069 RESID 47 (V): H 9.221 9.221 8.997 0.224 RESID 48 (C): N 123.279 123.279 129.201 -5.922 RESID 48 (C): HA 6.040 6.040 5.267 0.773 RESID 48 (C): C 172.554 172.554 172.927 -0.373 RESID 48 (C): CA 55.181 55.181 57.478 -2.297 RESID 48 (C): CB 48.662 48.662 28.687 19.975 RESID 48 (C): H 9.201 9.201 9.362 -0.161 RESID 49 (C): N 119.872 119.872 128.481 -8.609 RESID 49 (C): HA 5.679 5.679 5.390 0.289 RESID 49 (C): CA 56.214 56.214 57.628 -1.414 RESID 49 (C): CB 48.015 48.015 31.481 16.534 RESID 49 (C): H 9.117 9.117 9.420 -0.303 RESID 50 (D): N 123.093 123.093 125.250 -2.157 RESID 50 (D): HA 5.162 5.162 5.428 -0.266 RESID 50 (D): CA 52.869 52.869 51.441 1.428 RESID 50 (D): CB 42.838 42.838 44.187 -1.349 RESID 50 (D): H 8.837 8.837 9.363 -0.526 RESID 51 (P): HA 4.725 4.725 4.736 -0.011 RESID 51 (P): C 178.489 178.489 177.173 1.316 RESID 51 (P): CA 63.575 63.575 63.243 0.332 RESID 51 (P): CB 32.550 32.550 31.839 0.711 RESID 52 (Q): N 120.594 120.594 114.859 5.735 RESID 52 (Q): HA 4.368 4.368 3.911 0.457 RESID 52 (Q): C 175.779 175.779 175.729 0.050 RESID 52 (Q): CA 56.155 56.155 58.348 -2.193 RESID 52 (Q): CB 30.069 30.069 27.123 2.946 RESID 52 (Q): H 8.504 8.504 8.929 -0.425 RESID 53 (A): N 124.936 124.936 121.271 3.665 RESID 53 (A): HA 4.342 4.342 4.050 0.292 RESID 53 (A): CA 53.214 53.214 53.065 0.149 RESID 53 (A): CB 19.978 19.978 18.394 1.584 RESID 53 (A): H 8.290 8.290 7.827 0.463 RESID 54 (T): N 112.200 112.200 110.146 2.054 RESID 54 (T): HA 4.318 4.318 3.992 0.326 RESID 54 (T): CA 62.594 62.594 62.854 -0.260 RESID 54 (T): CB 70.341 70.341 68.227 2.114 RESID 54 (T): H 8.011 8.011 7.862 0.149 RESID 55 (W): N 122.937 122.937 120.814 2.123 RESID 55 (W): HA 4.803 4.803 4.877 -0.074 RESID 55 (W): C 176.602 176.602 175.334 1.268 RESID 55 (W): CA 57.651 57.651 58.165 -0.514 RESID 55 (W): CB 30.105 30.105 29.008 1.097 RESID 55 (W): H 7.979 7.979 8.252 -0.273 RESID 56 (V): N 121.829 121.829 115.971 5.858 RESID 56 (V): HA 4.031 4.031 3.248 0.783 RESID 56 (V): C 175.779 175.779 176.991 -1.212 RESID 56 (V): CA 63.060 63.060 63.593 -0.533 RESID 56 (V): CB 33.012 33.012 31.320 1.692 RESID 56 (V): H 7.817 7.817 7.282 0.535 RESID 57 (R): N 123.817 123.817 118.952 4.865 RESID 57 (R): HA 4.305 4.305 3.836 0.469 RESID 57 (R): C 176.484 176.484 175.016 1.468 RESID 57 (R): CA 56.741 56.741 57.693 -0.952 RESID 57 (R): CB 31.502 31.502 28.685 2.817 RESID 57 (R): H 8.087 8.087 8.207 -0.120 RESID 58 (D): N 121.452 121.452 119.325 2.127 RESID 58 (D): HA 4.717 4.717 4.865 -0.148 RESID 58 (D): C 177.508 177.508 175.677 1.831 RESID 58 (D): CA 54.966 54.966 53.551 1.415 RESID 58 (D): CB 42.021 42.021 42.523 -0.502 RESID 58 (D): H 8.240 8.240 8.175 0.065 RESID 59 (V): N 120.104 120.104 124.210 -4.106 RESID 59 (V): HA 4.167 4.167 4.262 -0.095 RESID 59 (V): C 177.636 177.636 176.155 1.481 RESID 59 (V): CA 63.146 63.146 60.876 2.270 RESID 59 (V): CB 33.377 33.377 31.814 1.563 RESID 59 (V): H 8.059 8.059 8.501 -0.442 RESID 60 (V): N 123.394 123.394 119.547 3.847 RESID 60 (V): HA 4.143 4.143 3.677 0.466 RESID 60 (V): C 177.956 177.956 175.867 2.089 RESID 60 (V): CA 63.452 63.452 64.474 -1.022 RESID 60 (V): CB 33.012 33.012 31.025 1.987 RESID 60 (V): H 8.115 8.115 8.488 -0.373 RESID 61 (R): N 124.402 124.402 119.113 5.289 RESID 61 (R): HA 4.633 4.633 4.415 0.218 RESID 61 (R): C 177.786 177.786 174.617 3.169 RESID 61 (R): CA 56.713 56.713 55.469 1.244 RESID 61 (R): CB 31.306 31.306 32.390 -1.084 RESID 61 (R): H 8.350 8.350 7.842 0.508 RESID 62 (S): N 121.629 121.629 118.879 2.750 RESID 62 (S): HA 4.579 4.579 4.608 -0.029 RESID 62 (S): C 177.687 177.687 174.735 2.952 RESID 62 (S): CA 56.270 56.270 58.936 -2.666 RESID 62 (S): CB 70.537 70.537 62.742 7.795 RESID 62 (S): H 8.253 8.253 8.465 -0.212 RESID 63 (M): N 121.452 121.452 124.811 -3.359 RESID 63 (M): HA 4.706 4.706 4.845 -0.139 RESID 63 (M): C 177.252 177.252 175.721 1.531 RESID 63 (M): CA 54.861 54.861 53.470 1.391 RESID 63 (M): CB 31.514 31.514 33.470 -1.956 RESID 63 (M): H 8.245 8.245 7.893 0.352 RESID 64 (D): N 120.811 120.811 121.761 -0.950 RESID 64 (D): C 177.786 177.786 175.450 2.336 RESID 64 (D): CA 56.468 56.468 55.042 1.425 RESID 64 (D): CB 33.377 33.377 41.086 -7.709 RESID 64 (D): H 8.251 8.251 8.305 -0.054 RESID 65 (R): N 120.563 120.563 123.842 -3.279 RESID 65 (R): HA 4.469 4.469 4.533 -0.064 RESID 65 (R): C 179.397 179.397 174.406 4.991 RESID 65 (R): CA 57.080 57.080 56.026 1.054 RESID 65 (R): CB 33.510 33.510 31.673 1.837 RESID 65 (R): H 8.145 8.145 8.518 -0.373 N HA C CA CB H RESID 3 (S): 3.855 ----- -2.619 4.607 -0.961 -0.334 RESID 4 (E): -3.592 ----- 2.726 1.010 0.239 -0.653 RESID 5 (V): -3.813 0.005 ----- 1.353 0.667 -0.187 RESID 6 (S): -3.246 -0.031 ----- 1.315 0.177 -0.220 RESID 7 (D): -3.180 0.044 1.782 0.205 1.964 -0.401 RESID 8 (K): -2.465 0.238 1.098 -1.527 -1.968 0.055 RESID 9 (R): 1.546 -0.081 2.513 0.944 1.540 0.239 RESID 10 (T): -4.099 -0.000 ----- -3.468 -5.683 0.248 RESID 11 (C): -1.292 0.987 -3.891 -1.393 13.906 -0.628 RESID 12 (V): -1.703 0.027 ----- 1.064 1.108 -0.083 RESID 13 (S): -1.355 0.233 ----- 0.763 1.244 0.286 RESID 14 (L): 0.099 0.150 0.546 0.908 0.534 0.321 RESID 15 (T): 0.944 0.222 -2.117 0.387 1.018 0.157 RESID 16 (T): -2.792 0.251 ----- -0.142 1.084 -0.207 RESID 17 (Q): -4.338 0.550 ----- -0.721 0.580 -0.374 RESID 18 (R): -0.303 -0.229 2.416 2.099 0.555 -0.136 RESID 19 (L): 6.216 ----- ----- 0.810 1.141 0.802 RESID 20 (P): ----- 0.320 1.263 0.200 -2.342 ----- RESID 21 (V): 1.492 -0.412 ----- 0.272 0.323 -0.047 RESID 22 (S): 0.821 0.254 -3.752 -0.059 0.815 -0.141 RESID 23 (R): 0.536 0.180 -2.832 -0.018 0.026 0.176 RESID 24 (I): -4.605 -0.153 0.032 1.458 2.924 -0.425 RESID 25 (K): 0.240 0.100 -1.825 0.514 0.931 0.669 RESID 26 (T): 2.093 0.056 -4.386 0.455 1.661 -0.051 RESID 27 (Y): -2.732 0.207 ----- 0.061 0.914 -0.039 RESID 28 (T): -1.891 -0.389 -4.678 0.408 0.791 0.044 RESID 29 (I): -4.182 -0.042 -3.295 -0.288 1.606 -0.491 RESID 30 (T): 1.388 0.058 -3.973 0.600 1.930 -0.128 RESID 31 (E): 0.199 0.241 -0.665 -0.227 2.790 0.355 RESID 32 (G): 1.124 ----- ----- 2.325 ----- 0.245 RESID 33 (S): ----- 0.373 0.009 0.831 -3.613 ----- RESID 34 (L): -3.579 0.081 -1.752 1.083 0.206 0.871 RESID 35 (R): 2.819 -0.031 0.645 0.628 0.773 -0.724 RESID 36 (C): -2.222 0.547 ----- -2.652 20.605 -0.185 RESID 37 (V): -3.328 -0.583 ----- 0.404 0.850 -0.205 RESID 38 (I): -0.176 -0.148 ----- 0.384 0.923 -0.110 RESID 39 (F): -2.410 -0.014 -0.993 0.144 1.551 0.086 RESID 40 (I): -2.144 0.324 -1.688 0.535 0.859 0.014 RESID 41 (T): -1.692 0.114 -3.894 0.088 0.931 -0.512 RESID 42 (K): -4.610 -0.135 ----- 1.747 1.891 -0.256 RESID 43 (R): -2.898 -0.201 0.920 -0.061 -0.616 0.364 RESID 44 (G): 0.774 ----- -8.275 0.482 ----- -0.201 RESID 45 (L): 1.513 0.169 1.156 -0.357 -0.142 -0.281 RESID 46 (K): 2.884 0.318 -3.056 0.715 0.719 0.208 RESID 47 (V): -1.029 -0.065 0.474 1.244 0.069 0.224 RESID 48 (C): -5.922 0.773 -0.373 -2.297 19.975 -0.161 RESID 49 (C): -8.609 0.289 ----- -1.414 16.534 -0.303 RESID 50 (D): -2.157 -0.266 ----- 1.428 -1.349 -0.526 RESID 51 (P): ----- -0.011 1.316 0.332 0.711 ----- RESID 52 (Q): 5.735 0.457 0.050 -2.193 2.946 -0.425 RESID 53 (A): 3.665 0.292 ----- 0.149 1.584 0.463 RESID 54 (T): 2.054 0.326 ----- -0.260 2.114 0.149 RESID 55 (W): 2.123 -0.074 1.268 -0.514 1.097 -0.273 RESID 56 (V): 5.858 0.783 -1.212 -0.533 1.692 0.535 RESID 57 (R): 4.865 0.469 1.468 -0.952 2.817 -0.120 RESID 58 (D): 2.127 -0.148 1.831 1.415 -0.502 0.065 RESID 59 (V): -4.106 -0.095 1.481 2.270 1.563 -0.442 RESID 60 (V): 3.847 0.466 2.089 -1.022 1.987 -0.373 RESID 61 (R): 5.289 0.218 3.169 1.244 -1.084 0.508 RESID 62 (S): 2.750 -0.029 2.952 -2.666 7.795 -0.212 RESID 63 (M): -3.359 -0.139 1.531 1.391 -1.956 0.352 RESID 64 (D): -0.950 ----- 2.336 1.425 -7.709 -0.054 RESID 65 (R): -3.279 -0.064 4.991 1.054 1.837 -0.373 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 60 Average Difference: 0.520 +/- 3.238 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 61 Average Difference: -0.132 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 2.672 ppm Count: 45 Average Difference: 0.292 +/- 2.686 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 64 Average Difference: -0.414 +/- 1.663 ppm DATA CS_STAT_INFO CB RMS: 5.064 ppm Count: 61 Average Difference: -1.714 +/- 4.805 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 60 Average Difference: 0.047 +/- 0.357 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 173.031 3.302 RESID 2 (G): CA 52.881 52.881 44.929 7.952 RESID 3 (S): N 119.606 119.606 117.192 2.414 RESID 3 (S): C 171.619 171.619 174.433 -2.814 RESID 3 (S): CA 62.684 62.684 57.717 4.968 RESID 3 (S): CB 62.684 62.684 63.863 -1.179 RESID 3 (S): H 8.031 8.031 8.218 -0.187 RESID 4 (E): N 122.937 122.937 126.223 -3.286 RESID 4 (E): C 178.452 178.452 176.414 2.038 RESID 4 (E): CA 57.387 57.387 56.016 1.371 RESID 4 (E): CB 30.575 30.575 30.673 -0.098 RESID 4 (E): H 7.979 7.979 8.685 -0.706 RESID 5 (V): N 120.522 120.522 122.368 -1.846 RESID 5 (V): HA 4.269 4.269 4.276 -0.007 RESID 5 (V): CA 62.840 62.840 62.409 0.431 RESID 5 (V): CB 33.194 33.194 31.159 2.035 RESID 5 (V): H 8.185 8.185 8.417 -0.232 RESID 6 (S): N 119.109 119.109 123.040 -3.931 RESID 6 (S): HA 4.560 4.560 4.681 -0.121 RESID 6 (S): CA 58.826 58.826 57.360 1.466 RESID 6 (S): CB 64.865 64.865 65.530 -0.665 RESID 6 (S): H 8.340 8.340 8.278 0.062 RESID 7 (D): N 122.786 122.786 123.441 -0.655 RESID 7 (D): HA 4.706 4.706 4.823 -0.117 RESID 7 (D): C 177.572 177.572 176.205 1.367 RESID 7 (D): CA 54.936 54.936 54.248 0.688 RESID 7 (D): CB 41.984 41.984 41.867 0.117 RESID 7 (D): H 8.347 8.347 8.643 -0.296 RESID 8 (K): N 119.939 119.939 126.017 -6.078 RESID 8 (K): HA 4.407 4.407 4.315 0.092 RESID 8 (K): C 178.323 178.323 175.577 2.746 RESID 8 (K): CA 56.844 56.844 57.151 -0.307 RESID 8 (K): CB 31.076 31.076 33.036 -1.960 RESID 8 (K): H 8.060 8.060 8.520 -0.460 RESID 9 (R): N 121.813 121.813 119.259 2.554 RESID 9 (R): HA 4.469 4.469 4.622 -0.153 RESID 9 (R): C 178.148 178.148 175.256 2.892 RESID 9 (R): CA 56.779 56.779 54.807 1.972 RESID 9 (R): CB 31.062 31.062 30.387 0.674 RESID 9 (R): H 8.352 8.352 8.166 0.186 RESID 10 (T): N 116.680 116.680 120.045 -3.365 RESID 10 (T): HA 4.487 4.487 4.535 -0.048 RESID 10 (T): CA 59.286 59.286 62.474 -3.188 RESID 10 (T): CB 64.412 64.412 70.058 -5.646 RESID 10 (T): H 8.263 8.263 8.531 -0.268 RESID 11 (C): N 124.443 124.443 124.848 -0.405 RESID 11 (C): HA 6.292 6.292 5.139 1.153 RESID 11 (C): C 169.873 169.873 173.949 -4.076 RESID 11 (C): CA 55.610 55.610 57.676 -2.066 RESID 11 (C): CB 44.241 44.241 30.013 14.228 RESID 11 (C): H 8.166 8.166 8.795 -0.629 RESID 12 (V): N 118.379 118.379 120.084 -1.705 RESID 12 (V): HA 4.713 4.713 4.647 0.066 RESID 12 (V): CA 60.970 60.970 60.335 0.635 RESID 12 (V): CB 35.720 35.720 35.540 0.180 RESID 12 (V): H 9.190 9.190 9.216 -0.026 RESID 13 (S): N 118.231 118.231 119.242 -1.011 RESID 13 (S): HA 5.457 5.457 5.134 0.323 RESID 13 (S): CA 57.815 57.815 56.731 1.084 RESID 13 (S): CB 66.744 66.744 64.462 2.282 RESID 13 (S): H 8.477 8.477 8.361 0.116 RESID 14 (L): N 125.590 125.590 127.789 -2.199 RESID 14 (L): HA 4.816 4.816 4.774 0.042 RESID 14 (L): C 176.497 176.497 175.687 0.810 RESID 14 (L): CA 55.068 55.068 53.997 1.071 RESID 14 (L): CB 45.750 45.750 45.822 -0.072 RESID 14 (L): H 9.031 9.031 9.287 -0.256 RESID 15 (T): N 121.083 121.083 115.326 5.757 RESID 15 (T): HA 4.870 4.870 4.954 -0.084 RESID 15 (T): C 171.445 171.445 174.231 -2.786 RESID 15 (T): CA 62.607 62.607 60.944 1.663 RESID 15 (T): CB 70.127 70.127 69.173 0.954 RESID 15 (T): H 8.684 8.684 8.436 0.248 RESID 16 (T): N 117.142 117.142 120.401 -3.259 RESID 16 (T): HA 4.724 4.724 4.480 0.244 RESID 16 (T): CA 61.091 61.091 61.359 -0.268 RESID 16 (T): CB 71.260 71.260 69.940 1.320 RESID 16 (T): H 8.114 8.114 8.037 0.077 RESID 17 (Q): N 119.423 119.423 123.481 -4.058 RESID 17 (Q): HA 4.497 4.497 3.992 0.505 RESID 17 (Q): CA 56.561 56.561 57.512 -0.951 RESID 17 (Q): CB 29.844 29.844 28.236 1.608 RESID 17 (Q): H 8.260 8.260 8.773 -0.513 RESID 18 (R): N 119.630 119.630 116.897 2.733 RESID 18 (R): HA 4.507 4.507 4.450 0.057 RESID 18 (R): C 177.434 177.434 174.909 2.525 RESID 18 (R): CA 57.111 57.111 55.754 1.357 RESID 18 (R): CB 30.895 30.895 31.102 -0.207 RESID 18 (R): H 8.190 8.190 8.474 -0.284 RESID 19 (L): N 125.797 125.797 124.652 1.145 RESID 19 (L): CA 52.241 52.241 52.460 -0.219 RESID 19 (L): CB 43.403 43.403 42.829 0.574 RESID 19 (L): H 8.674 8.674 7.863 0.811 RESID 20 (P): HA 4.788 4.788 4.486 0.302 RESID 20 (P): C 177.352 177.352 176.331 1.021 RESID 20 (P): CA 63.146 63.146 62.729 0.417 RESID 20 (P): CB 29.492 29.492 32.030 -2.538 RESID 21 (V): N 119.308 119.308 118.079 1.229 RESID 21 (V): HA 4.138 4.138 4.472 -0.334 RESID 21 (V): CA 61.308 61.308 60.136 1.173 RESID 21 (V): CB 34.628 34.628 33.621 1.007 RESID 21 (V): H 7.850 7.850 7.908 -0.058 RESID 22 (S): N 121.709 121.709 119.075 2.634 RESID 22 (S): HA 4.589 4.589 4.574 0.015 RESID 22 (S): C 170.922 170.922 173.232 -2.310 RESID 22 (S): CA 59.316 59.316 58.073 1.243 RESID 22 (S): CB 64.576 64.576 62.336 2.240 RESID 22 (S): H 8.671 8.671 8.633 0.038 RESID 23 (R): N 120.473 120.473 123.825 -3.352 RESID 23 (R): HA 4.579 4.579 4.062 0.517 RESID 23 (R): C 171.215 171.215 173.765 -2.550 RESID 23 (R): CA 55.396 55.396 56.665 -1.269 RESID 23 (R): CB 32.391 32.391 30.682 1.709 RESID 23 (R): H 7.828 7.828 7.852 -0.024 RESID 24 (I): N 120.563 120.563 122.558 -1.995 RESID 24 (I): HA 4.435 4.435 4.776 -0.341 RESID 24 (I): C 176.100 176.100 176.342 -0.242 RESID 24 (I): CA 62.503 62.503 59.911 2.592 RESID 24 (I): CB 39.509 39.509 36.718 2.791 RESID 24 (I): H 8.085 8.085 8.297 -0.212 RESID 25 (K): N 127.474 127.474 127.581 -0.107 RESID 25 (K): HA 4.771 4.771 4.724 0.047 RESID 25 (K): C 173.336 173.336 174.825 -1.489 RESID 25 (K): CA 55.120 55.120 54.557 0.563 RESID 25 (K): CB 35.825 35.825 35.632 0.193 RESID 25 (K): H 8.526 8.526 8.012 0.514 RESID 26 (T): N 114.644 114.644 112.589 2.055 RESID 26 (T): HA 5.512 5.512 5.454 0.058 RESID 26 (T): C 169.422 169.422 173.844 -4.422 RESID 26 (T): CA 60.264 60.264 59.302 0.962 RESID 26 (T): CB 72.098 72.098 70.078 2.020 RESID 26 (T): H 7.998 7.998 7.971 0.027 RESID 27 (Y): N 122.745 122.745 125.424 -2.679 RESID 27 (Y): HA 4.877 4.877 4.702 0.175 RESID 27 (Y): CA 57.331 57.331 56.826 0.505 RESID 27 (Y): CB 42.601 42.601 42.182 0.419 RESID 27 (Y): H 8.848 8.848 8.554 0.294 RESID 28 (T): N 117.167 117.167 119.202 -2.035 RESID 28 (T): HA 5.005 5.005 5.323 -0.318 RESID 28 (T): C 169.027 169.027 173.941 -4.914 RESID 28 (T): CA 61.921 61.921 61.619 0.302 RESID 28 (T): CB 70.988 70.988 69.918 1.070 RESID 28 (T): H 8.532 8.532 8.485 0.047 RESID 29 (I): N 124.474 124.474 128.827 -4.353 RESID 29 (I): HA 4.352 4.352 4.408 -0.056 RESID 29 (I): C 171.747 171.747 174.740 -2.993 RESID 29 (I): CA 60.205 60.205 60.517 -0.312 RESID 29 (I): CB 42.025 42.025 40.223 1.802 RESID 29 (I): H 8.782 8.782 9.273 -0.491 RESID 30 (T): N 120.157 120.157 119.964 0.193 RESID 30 (T): HA 5.143 5.143 5.400 -0.257 RESID 30 (T): C 170.054 170.054 174.475 -4.421 RESID 30 (T): CA 60.664 60.664 59.925 0.739 RESID 30 (T): CB 71.397 71.397 69.572 1.825 RESID 30 (T): H 8.475 8.475 8.669 -0.194 RESID 31 (E): N 126.425 126.425 126.603 -0.178 RESID 31 (E): HA 4.651 4.651 4.469 0.182 RESID 31 (E): C 176.004 176.004 176.641 -0.637 RESID 31 (E): CA 55.212 55.212 55.094 0.118 RESID 31 (E): CB 31.637 31.637 29.647 1.990 RESID 31 (E): H 8.589 8.589 8.377 0.212 RESID 32 (G): N 116.534 116.534 114.734 1.800 RESID 32 (G): CA 47.692 47.692 45.363 2.329 RESID 32 (G): H 8.996 8.996 8.517 0.479 RESID 33 (S): HA 4.452 4.452 4.071 0.381 RESID 33 (S): C 173.267 173.267 173.203 0.064 RESID 33 (S): CA 59.715 59.715 59.203 0.512 RESID 33 (S): CB 59.715 59.715 63.060 -3.345 RESID 34 (L): N 116.305 116.305 120.753 -4.448 RESID 34 (L): HA 4.661 4.661 4.753 -0.092 RESID 34 (L): C 173.314 173.314 175.108 -1.794 RESID 34 (L): CA 55.304 55.304 54.281 1.024 RESID 34 (L): CB 44.132 44.132 43.444 0.688 RESID 34 (L): H 8.425 8.425 7.491 0.934 RESID 35 (R): N 127.474 127.474 126.568 0.906 RESID 35 (R): HA 5.191 5.191 5.207 -0.016 RESID 35 (R): C 175.720 175.720 175.214 0.506 RESID 35 (R): CA 55.304 55.304 54.613 0.691 RESID 35 (R): CB 32.808 32.808 31.934 0.874 RESID 35 (R): H 8.560 8.560 9.248 -0.688 RESID 36 (C): N 122.335 122.335 124.712 -2.377 RESID 36 (C): HA 5.849 5.849 5.280 0.569 RESID 36 (C): CA 55.839 55.839 58.469 -2.630 RESID 36 (C): CB 50.065 50.065 29.578 20.487 RESID 36 (C): H 9.179 9.179 9.376 -0.197 RESID 37 (V): N 122.327 122.327 124.879 -2.552 RESID 37 (V): HA 4.753 4.753 5.191 -0.438 RESID 37 (V): CA 61.106 61.106 60.752 0.354 RESID 37 (V): CB 35.159 35.159 34.728 0.431 RESID 37 (V): H 9.308 9.308 9.404 -0.096 RESID 38 (I): N 126.295 126.295 125.849 0.446 RESID 38 (I): HA 4.848 4.848 4.779 0.069 RESID 38 (I): CA 60.480 60.480 60.355 0.125 RESID 38 (I): CB 40.891 40.891 39.931 0.960 RESID 38 (I): H 9.014 9.014 9.004 0.010 RESID 39 (F): N 124.882 124.882 127.472 -2.590 RESID 39 (F): HA 5.307 5.307 5.207 0.100 RESID 39 (F): C 174.855 174.855 175.415 -0.560 RESID 39 (F): CA 56.498 56.498 56.549 -0.051 RESID 39 (F): CB 41.507 41.507 39.946 1.561 RESID 39 (F): H 9.700 9.700 9.665 0.035 RESID 40 (I): N 124.722 124.722 126.983 -2.261 RESID 40 (I): HA 4.722 4.722 4.382 0.340 RESID 40 (I): C 173.603 173.603 175.241 -1.638 RESID 40 (I): CA 61.736 61.736 61.361 0.375 RESID 40 (I): CB 38.911 38.911 37.992 0.919 RESID 40 (I): H 9.313 9.313 9.165 0.148 RESID 41 (T): N 116.571 116.571 118.566 -1.995 RESID 41 (T): HA 4.988 4.988 4.870 0.118 RESID 41 (T): C 171.363 171.363 174.988 -3.625 RESID 41 (T): CA 59.776 59.776 59.679 0.097 RESID 41 (T): CB 72.930 72.930 71.948 0.982 RESID 41 (T): H 8.593 8.593 9.082 -0.489 RESID 42 (K): N 116.228 116.228 120.640 -4.412 RESID 42 (K): HA 4.407 4.407 4.266 0.141 RESID 42 (K): CA 59.500 59.500 57.490 2.010 RESID 42 (K): CB 33.333 33.333 30.803 2.530 RESID 42 (K): H 8.597 8.597 8.851 -0.254 RESID 43 (R): N 113.916 113.916 116.370 -2.454 RESID 43 (R): HA 4.651 4.651 4.558 0.093 RESID 43 (R): C 176.160 176.160 175.213 0.947 RESID 43 (R): CA 55.212 55.212 55.487 -0.275 RESID 43 (R): CB 31.550 31.550 32.642 -1.092 RESID 43 (R): H 7.753 7.753 7.452 0.301 RESID 44 (G): N 107.712 107.712 106.894 0.818 RESID 44 (G): C 163.798 163.798 172.102 -8.304 RESID 44 (G): CA 46.122 46.122 45.334 0.788 RESID 44 (G): H 7.498 7.498 7.703 -0.205 RESID 45 (L): N 120.948 120.948 120.709 0.239 RESID 45 (L): HA 5.531 5.531 5.245 0.286 RESID 45 (L): C 175.801 175.801 174.861 0.940 RESID 45 (L): CA 54.201 54.201 54.266 -0.065 RESID 45 (L): CB 47.446 47.446 46.918 0.528 RESID 45 (L): H 8.374 8.374 8.487 -0.113 RESID 46 (K): N 124.968 124.968 123.399 1.569 RESID 46 (K): HA 5.333 5.333 5.113 0.220 RESID 46 (K): C 171.169 171.169 174.766 -3.597 RESID 46 (K): CA 55.855 55.855 54.906 0.949 RESID 46 (K): CB 36.746 36.746 35.217 1.529 RESID 46 (K): H 9.115 9.115 9.330 -0.215 RESID 47 (V): N 126.006 126.006 122.188 3.818 RESID 47 (V): HA 5.253 5.253 5.340 -0.087 RESID 47 (V): C 173.892 173.892 173.816 0.076 RESID 47 (V): CA 60.940 60.940 59.849 1.091 RESID 47 (V): CB 34.851 34.851 34.094 0.757 RESID 47 (V): H 9.221 9.221 9.020 0.201 RESID 48 (C): N 123.279 123.279 126.138 -2.859 RESID 48 (C): HA 6.040 6.040 5.067 0.973 RESID 48 (C): C 172.554 172.554 173.056 -0.502 RESID 48 (C): CA 55.181 55.181 57.761 -2.579 RESID 48 (C): CB 48.662 48.662 28.468 20.194 RESID 48 (C): H 9.201 9.201 9.253 -0.052 RESID 49 (C): N 119.872 119.872 128.847 -8.975 RESID 49 (C): HA 5.679 5.679 5.315 0.364 RESID 49 (C): CA 56.214 56.214 57.802 -1.588 RESID 49 (C): CB 48.015 48.015 31.143 16.872 RESID 49 (C): H 9.117 9.117 8.518 0.599 RESID 50 (D): N 123.093 123.093 125.370 -2.277 RESID 50 (D): HA 5.162 5.162 5.232 -0.070 RESID 50 (D): CA 52.869 52.869 51.296 1.573 RESID 50 (D): CB 42.838 42.838 43.258 -0.420 RESID 50 (D): H 8.837 8.837 9.148 -0.311 RESID 51 (P): HA 4.725 4.725 4.636 0.089 RESID 51 (P): C 178.489 178.489 177.441 1.048 RESID 51 (P): CA 63.575 63.575 63.806 -0.231 RESID 51 (P): CB 32.550 32.550 32.078 0.471 RESID 52 (Q): N 120.594 120.594 113.773 6.821 RESID 52 (Q): HA 4.368 4.368 4.020 0.348 RESID 52 (Q): C 175.779 175.779 176.322 -0.543 RESID 52 (Q): CA 56.155 56.155 58.517 -2.362 RESID 52 (Q): CB 30.069 30.069 27.355 2.714 RESID 52 (Q): H 8.504 8.504 7.968 0.536 RESID 53 (A): N 124.936 124.936 121.646 3.290 RESID 53 (A): HA 4.342 4.342 3.925 0.417 RESID 53 (A): CA 53.214 53.214 54.691 -1.477 RESID 53 (A): CB 19.978 19.978 17.414 2.564 RESID 53 (A): H 8.290 8.290 8.506 -0.216 RESID 54 (T): N 112.200 112.200 112.316 -0.116 RESID 54 (T): HA 4.318 4.318 4.405 -0.087 RESID 54 (T): CA 62.594 62.594 62.013 0.581 RESID 54 (T): CB 70.341 70.341 69.852 0.489 RESID 54 (T): H 8.011 8.011 7.857 0.154 RESID 55 (W): N 122.937 122.937 125.574 -2.637 RESID 55 (W): HA 4.803 4.803 4.519 0.284 RESID 55 (W): C 176.602 176.602 176.705 -0.103 RESID 55 (W): CA 57.651 57.651 57.392 0.260 RESID 55 (W): CB 30.105 30.105 28.483 1.622 RESID 55 (W): H 7.979 7.979 7.983 -0.004 RESID 56 (V): N 121.829 121.829 120.642 1.187 RESID 56 (V): HA 4.031 4.031 4.273 -0.242 RESID 56 (V): C 175.779 175.779 175.890 -0.111 RESID 56 (V): CA 63.060 63.060 62.577 0.483 RESID 56 (V): CB 33.012 33.012 32.541 0.471 RESID 56 (V): H 7.817 7.817 8.046 -0.229 RESID 57 (R): N 123.817 123.817 126.244 -2.427 RESID 57 (R): HA 4.305 4.305 4.529 -0.224 RESID 57 (R): C 176.484 176.484 175.495 0.989 RESID 57 (R): CA 56.741 56.741 55.538 1.203 RESID 57 (R): CB 31.502 31.502 31.896 -0.394 RESID 57 (R): H 8.087 8.087 8.202 -0.115 RESID 58 (D): N 121.452 121.452 121.636 -0.184 RESID 58 (D): HA 4.717 4.717 4.514 0.203 RESID 58 (D): C 177.508 177.508 177.952 -0.444 RESID 58 (D): CA 54.966 54.966 56.271 -1.305 RESID 58 (D): CB 42.021 42.021 41.410 0.611 RESID 58 (D): H 8.240 8.240 8.564 -0.324 RESID 59 (V): N 120.104 120.104 114.012 6.092 RESID 59 (V): HA 4.167 4.167 3.666 0.501 RESID 59 (V): C 177.636 177.636 175.351 2.285 RESID 59 (V): CA 63.146 63.146 64.107 -0.961 RESID 59 (V): CB 33.377 33.377 30.968 2.409 RESID 59 (V): H 8.059 8.059 8.177 -0.118 RESID 60 (V): N 123.394 123.394 120.486 2.908 RESID 60 (V): HA 4.143 4.143 3.996 0.147 RESID 60 (V): C 177.956 177.956 175.393 2.563 RESID 60 (V): CA 63.452 63.452 64.226 -0.774 RESID 60 (V): CB 33.012 33.012 31.684 1.328 RESID 60 (V): H 8.115 8.115 7.688 0.427 RESID 61 (R): N 124.402 124.402 125.739 -1.337 RESID 61 (R): HA 4.633 4.633 4.574 0.059 RESID 61 (R): C 177.786 177.786 175.622 2.164 RESID 61 (R): CA 56.713 56.713 55.038 1.675 RESID 61 (R): CB 31.306 31.306 30.564 0.742 RESID 61 (R): H 8.350 8.350 8.829 -0.479 RESID 62 (S): N 121.629 121.629 117.990 3.639 RESID 62 (S): HA 4.579 4.579 4.464 0.115 RESID 62 (S): C 177.687 177.687 174.157 3.530 RESID 62 (S): CA 56.270 56.270 59.018 -2.748 RESID 62 (S): CB 70.537 70.537 62.072 8.465 RESID 62 (S): H 8.253 8.253 8.392 -0.139 RESID 63 (M): N 121.452 121.452 125.143 -3.691 RESID 63 (M): HA 4.706 4.706 4.545 0.161 RESID 63 (M): C 177.252 177.252 173.320 3.932 RESID 63 (M): CA 54.861 54.861 56.308 -1.447 RESID 63 (M): CB 31.514 31.514 34.173 -2.659 RESID 63 (M): H 8.245 8.245 8.414 -0.169 RESID 64 (D): N 120.811 120.811 122.213 -1.402 RESID 64 (D): C 177.786 177.786 174.886 2.900 RESID 64 (D): CA 56.468 56.468 52.997 3.471 RESID 64 (D): CB 33.377 33.377 41.903 -8.526 RESID 64 (D): H 8.251 8.251 8.100 0.151 RESID 65 (R): N 120.563 120.563 120.972 -0.409 RESID 65 (R): HA 4.469 4.469 4.175 0.294 RESID 65 (R): C 179.397 179.397 176.175 3.222 RESID 65 (R): CA 57.080 57.080 57.022 0.058 RESID 65 (R): CB 33.510 33.510 30.138 3.372 RESID 65 (R): H 8.145 8.145 8.549 -0.404 N HA C CA CB H RESID 3 (S): 2.414 ----- -2.814 4.968 -1.179 -0.187 RESID 4 (E): -3.286 ----- 2.038 1.371 -0.098 -0.706 RESID 5 (V): -1.846 -0.007 ----- 0.431 2.035 -0.232 RESID 6 (S): -3.931 -0.121 ----- 1.466 -0.665 0.062 RESID 7 (D): -0.655 -0.117 1.367 0.688 0.117 -0.296 RESID 8 (K): -6.078 0.092 2.746 -0.307 -1.960 -0.460 RESID 9 (R): 2.554 -0.153 2.892 1.972 0.674 0.186 RESID 10 (T): -3.365 -0.048 ----- -3.188 -5.646 -0.268 RESID 11 (C): -0.405 1.153 -4.076 -2.066 14.228 -0.629 RESID 12 (V): -1.705 0.066 ----- 0.635 0.180 -0.026 RESID 13 (S): -1.011 0.323 ----- 1.084 2.282 0.116 RESID 14 (L): -2.199 0.042 0.810 1.071 -0.072 -0.256 RESID 15 (T): 5.757 -0.084 -2.786 1.663 0.954 0.248 RESID 16 (T): -3.259 0.244 ----- -0.268 1.320 0.077 RESID 17 (Q): -4.058 0.505 ----- -0.951 1.608 -0.513 RESID 18 (R): 2.733 0.057 2.525 1.357 -0.207 -0.284 RESID 19 (L): 1.145 ----- ----- -0.219 0.574 0.811 RESID 20 (P): ----- 0.302 1.021 0.417 -2.538 ----- RESID 21 (V): 1.229 -0.334 ----- 1.173 1.007 -0.058 RESID 22 (S): 2.634 0.015 -2.310 1.243 2.240 0.038 RESID 23 (R): -3.352 0.517 -2.550 -1.269 1.709 -0.024 RESID 24 (I): -1.995 -0.341 -0.242 2.592 2.791 -0.212 RESID 25 (K): -0.107 0.047 -1.489 0.563 0.193 0.514 RESID 26 (T): 2.055 0.058 -4.422 0.962 2.020 0.027 RESID 27 (Y): -2.679 0.175 ----- 0.505 0.419 0.294 RESID 28 (T): -2.035 -0.318 -4.914 0.302 1.070 0.047 RESID 29 (I): -4.353 -0.056 -2.993 -0.312 1.802 -0.491 RESID 30 (T): 0.193 -0.257 -4.421 0.739 1.825 -0.194 RESID 31 (E): -0.178 0.182 -0.637 0.118 1.990 0.212 RESID 32 (G): 1.800 ----- ----- 2.329 ----- 0.479 RESID 33 (S): ----- 0.381 0.064 0.512 -3.345 ----- RESID 34 (L): -4.448 -0.092 -1.794 1.024 0.688 0.934 RESID 35 (R): 0.906 -0.016 0.506 0.691 0.874 -0.688 RESID 36 (C): -2.377 0.569 ----- -2.630 20.487 -0.197 RESID 37 (V): -2.552 -0.438 ----- 0.354 0.431 -0.096 RESID 38 (I): 0.446 0.069 ----- 0.125 0.960 0.010 RESID 39 (F): -2.590 0.100 -0.560 -0.051 1.561 0.035 RESID 40 (I): -2.261 0.340 -1.638 0.375 0.919 0.148 RESID 41 (T): -1.995 0.118 -3.625 0.097 0.982 -0.489 RESID 42 (K): -4.412 0.141 ----- 2.010 2.530 -0.254 RESID 43 (R): -2.454 0.093 0.947 -0.275 -1.092 0.301 RESID 44 (G): 0.818 ----- -8.304 0.788 ----- -0.205 RESID 45 (L): 0.239 0.286 0.940 -0.065 0.528 -0.113 RESID 46 (K): 1.569 0.220 -3.597 0.949 1.529 -0.215 RESID 47 (V): 3.818 -0.087 0.076 1.091 0.757 0.201 RESID 48 (C): -2.859 0.973 -0.502 -2.579 20.194 -0.052 RESID 49 (C): -8.975 0.364 ----- -1.588 16.872 0.599 RESID 50 (D): -2.277 -0.070 ----- 1.573 -0.420 -0.311 RESID 51 (P): ----- 0.089 1.048 -0.231 0.471 ----- RESID 52 (Q): 6.821 0.348 -0.543 -2.362 2.714 0.536 RESID 53 (A): 3.290 0.417 ----- -1.477 2.564 -0.216 RESID 54 (T): -0.116 -0.087 ----- 0.581 0.489 0.154 RESID 55 (W): -2.637 0.284 -0.103 0.260 1.622 -0.004 RESID 56 (V): 1.187 -0.242 -0.111 0.483 0.471 -0.229 RESID 57 (R): -2.427 -0.224 0.989 1.203 -0.394 -0.115 RESID 58 (D): -0.184 0.203 -0.444 -1.305 0.611 -0.324 RESID 59 (V): 6.092 0.501 2.285 -0.961 2.409 -0.118 RESID 60 (V): 2.908 0.147 2.563 -0.774 1.328 0.427 RESID 61 (R): -1.337 0.059 2.164 1.675 0.742 -0.479 RESID 62 (S): 3.639 0.115 3.530 -2.748 8.465 -0.139 RESID 63 (M): -3.691 0.161 3.932 -1.447 -2.659 -0.169 RESID 64 (D): -1.402 ----- 2.900 3.471 -8.526 0.151 RESID 65 (R): -0.409 0.294 3.222 0.058 3.372 -0.404 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 60 Average Difference: 0.694 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 61 Average Difference: -0.137 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 2.705 ppm Count: 45 Average Difference: 0.289 +/- 2.720 ppm DATA CS_STAT_INFO CA RMS: 1.784 ppm Count: 64 Average Difference: -0.404 +/- 1.751 ppm DATA CS_STAT_INFO CB RMS: 5.160 ppm Count: 61 Average Difference: -1.751 +/- 4.894 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 60 Average Difference: 0.051 +/- 0.343 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.157 2.176 RESID 2 (G): CA 52.881 52.881 44.823 8.058 RESID 3 (S): N 119.606 119.606 116.263 3.343 RESID 3 (S): C 171.619 171.619 174.015 -2.396 RESID 3 (S): CA 62.684 62.684 57.503 5.181 RESID 3 (S): CB 62.684 62.684 63.576 -0.892 RESID 3 (S): H 8.031 8.031 8.045 -0.014 RESID 4 (E): N 122.937 122.937 126.779 -3.842 RESID 4 (E): C 178.452 178.452 175.467 2.985 RESID 4 (E): CA 57.387 57.387 56.196 1.191 RESID 4 (E): CB 30.575 30.575 30.393 0.182 RESID 4 (E): H 7.979 7.979 8.797 -0.818 RESID 5 (V): N 120.522 120.522 122.961 -2.439 RESID 5 (V): HA 4.269 4.269 4.407 -0.138 RESID 5 (V): CA 62.840 62.840 62.603 0.237 RESID 5 (V): CB 33.194 33.194 31.343 1.851 RESID 5 (V): H 8.185 8.185 8.622 -0.437 RESID 6 (S): N 119.109 119.109 119.973 -0.864 RESID 6 (S): HA 4.560 4.560 4.559 0.001 RESID 6 (S): CA 58.826 58.826 58.165 0.661 RESID 6 (S): CB 64.865 64.865 64.013 0.852 RESID 6 (S): H 8.340 8.340 8.637 -0.297 RESID 7 (D): N 122.786 122.786 123.104 -0.318 RESID 7 (D): HA 4.706 4.706 4.770 -0.064 RESID 7 (D): C 177.572 177.572 176.768 0.804 RESID 7 (D): CA 54.936 54.936 53.986 0.950 RESID 7 (D): CB 41.984 41.984 41.974 0.010 RESID 7 (D): H 8.347 8.347 7.951 0.396 RESID 8 (K): N 119.939 119.939 121.941 -2.002 RESID 8 (K): HA 4.407 4.407 4.315 0.092 RESID 8 (K): C 178.323 178.323 176.971 1.352 RESID 8 (K): CA 56.844 56.844 56.330 0.514 RESID 8 (K): CB 31.076 31.076 32.926 -1.850 RESID 8 (K): H 8.060 8.060 8.455 -0.395 RESID 9 (R): N 121.813 121.813 121.193 0.620 RESID 9 (R): HA 4.469 4.469 4.556 -0.087 RESID 9 (R): C 178.148 178.148 174.712 3.436 RESID 9 (R): CA 56.779 56.779 56.092 0.687 RESID 9 (R): CB 31.062 31.062 31.585 -0.523 RESID 9 (R): H 8.352 8.352 8.823 -0.471 RESID 10 (T): N 116.680 116.680 119.887 -3.207 RESID 10 (T): HA 4.487 4.487 4.334 0.153 RESID 10 (T): CA 59.286 59.286 62.701 -3.415 RESID 10 (T): CB 64.412 64.412 69.365 -4.953 RESID 10 (T): H 8.263 8.263 8.374 -0.111 RESID 11 (C): N 124.443 124.443 125.039 -0.596 RESID 11 (C): HA 6.292 6.292 4.789 1.503 RESID 11 (C): C 169.873 169.873 174.250 -4.377 RESID 11 (C): CA 55.610 55.610 57.386 -1.776 RESID 11 (C): CB 44.241 44.241 30.267 13.974 RESID 11 (C): H 8.166 8.166 8.499 -0.333 RESID 12 (V): N 118.379 118.379 120.791 -2.412 RESID 12 (V): HA 4.713 4.713 4.606 0.107 RESID 12 (V): CA 60.970 60.970 60.985 -0.015 RESID 12 (V): CB 35.720 35.720 34.711 1.009 RESID 12 (V): H 9.190 9.190 9.380 -0.190 RESID 13 (S): N 118.231 118.231 119.612 -1.381 RESID 13 (S): HA 5.457 5.457 5.180 0.277 RESID 13 (S): CA 57.815 57.815 57.099 0.716 RESID 13 (S): CB 66.744 66.744 65.181 1.563 RESID 13 (S): H 8.477 8.477 8.258 0.219 RESID 14 (L): N 125.590 125.590 125.800 -0.210 RESID 14 (L): HA 4.816 4.816 4.777 0.039 RESID 14 (L): C 176.497 176.497 176.075 0.422 RESID 14 (L): CA 55.068 55.068 53.956 1.112 RESID 14 (L): CB 45.750 45.750 45.017 0.733 RESID 14 (L): H 9.031 9.031 9.064 -0.033 RESID 15 (T): N 121.083 121.083 113.882 7.201 RESID 15 (T): HA 4.870 4.870 4.945 -0.075 RESID 15 (T): C 171.445 171.445 173.880 -2.435 RESID 15 (T): CA 62.607 62.607 60.535 2.072 RESID 15 (T): CB 70.127 70.127 70.124 0.003 RESID 15 (T): H 8.684 8.684 8.330 0.354 RESID 16 (T): N 117.142 117.142 117.311 -0.169 RESID 16 (T): HA 4.724 4.724 4.568 0.156 RESID 16 (T): CA 61.091 61.091 60.019 1.072 RESID 16 (T): CB 71.260 71.260 69.937 1.323 RESID 16 (T): H 8.114 8.114 8.424 -0.310 RESID 17 (Q): N 119.423 119.423 121.451 -2.028 RESID 17 (Q): HA 4.497 4.497 4.137 0.360 RESID 17 (Q): CA 56.561 56.561 56.383 0.178 RESID 17 (Q): CB 29.844 29.844 29.004 0.840 RESID 17 (Q): H 8.260 8.260 8.430 -0.170 RESID 18 (R): N 119.630 119.630 122.762 -3.132 RESID 18 (R): HA 4.507 4.507 4.257 0.250 RESID 18 (R): C 177.434 177.434 176.078 1.356 RESID 18 (R): CA 57.111 57.111 56.931 0.180 RESID 18 (R): CB 30.895 30.895 29.263 1.632 RESID 18 (R): H 8.190 8.190 8.631 -0.441 RESID 19 (L): N 125.797 125.797 126.794 -0.997 RESID 19 (L): CA 52.241 52.241 51.156 1.085 RESID 19 (L): CB 43.403 43.403 45.230 -1.827 RESID 19 (L): H 8.674 8.674 7.954 0.720 RESID 20 (P): HA 4.788 4.788 4.552 0.236 RESID 20 (P): C 177.352 177.352 175.525 1.827 RESID 20 (P): CA 63.146 63.146 62.785 0.361 RESID 20 (P): CB 29.492 29.492 31.932 -2.440 RESID 21 (V): N 119.308 119.308 118.044 1.264 RESID 21 (V): HA 4.138 4.138 4.452 -0.315 RESID 21 (V): CA 61.308 61.308 59.966 1.342 RESID 21 (V): CB 34.628 34.628 34.151 0.477 RESID 21 (V): H 7.850 7.850 7.602 0.248 RESID 22 (S): N 121.709 121.709 116.271 5.438 RESID 22 (S): HA 4.589 4.589 4.367 0.222 RESID 22 (S): C 170.922 170.922 174.785 -3.863 RESID 22 (S): CA 59.316 59.316 60.069 -0.753 RESID 22 (S): CB 64.576 64.576 63.551 1.024 RESID 22 (S): H 8.671 8.671 8.484 0.187 RESID 23 (R): N 120.473 120.473 119.580 0.893 RESID 23 (R): HA 4.579 4.579 4.432 0.147 RESID 23 (R): C 171.215 171.215 174.616 -3.401 RESID 23 (R): CA 55.396 55.396 55.103 0.293 RESID 23 (R): CB 32.391 32.391 32.363 0.028 RESID 23 (R): H 7.828 7.828 7.789 0.039 RESID 24 (I): N 120.563 120.563 124.274 -3.711 RESID 24 (I): HA 4.435 4.435 4.649 -0.214 RESID 24 (I): C 176.100 176.100 176.131 -0.031 RESID 24 (I): CA 62.503 62.503 60.248 2.256 RESID 24 (I): CB 39.509 39.509 36.114 3.395 RESID 24 (I): H 8.085 8.085 8.470 -0.385 RESID 25 (K): N 127.474 127.474 127.605 -0.131 RESID 25 (K): HA 4.771 4.771 4.715 0.056 RESID 25 (K): C 173.336 173.336 174.917 -1.581 RESID 25 (K): CA 55.120 55.120 54.539 0.581 RESID 25 (K): CB 35.825 35.825 35.426 0.399 RESID 25 (K): H 8.526 8.526 7.840 0.686 RESID 26 (T): N 114.644 114.644 112.487 2.157 RESID 26 (T): HA 5.512 5.512 5.413 0.099 RESID 26 (T): C 169.422 169.422 173.787 -4.365 RESID 26 (T): CA 60.264 60.264 59.685 0.578 RESID 26 (T): CB 72.098 72.098 70.377 1.721 RESID 26 (T): H 7.998 7.998 7.999 -0.001 RESID 27 (Y): N 122.745 122.745 126.009 -3.264 RESID 27 (Y): HA 4.877 4.877 4.621 0.256 RESID 27 (Y): CA 57.331 57.331 57.010 0.321 RESID 27 (Y): CB 42.601 42.601 40.882 1.719 RESID 27 (Y): H 8.848 8.848 8.743 0.105 RESID 28 (T): N 117.167 117.167 120.921 -3.754 RESID 28 (T): HA 5.005 5.005 5.352 -0.347 RESID 28 (T): C 169.027 169.027 173.864 -4.837 RESID 28 (T): CA 61.921 61.921 61.602 0.319 RESID 28 (T): CB 70.988 70.988 69.724 1.264 RESID 28 (T): H 8.532 8.532 8.562 -0.030 RESID 29 (I): N 124.474 124.474 128.589 -4.115 RESID 29 (I): HA 4.352 4.352 4.371 -0.019 RESID 29 (I): C 171.747 171.747 175.051 -3.304 RESID 29 (I): CA 60.205 60.205 60.524 -0.319 RESID 29 (I): CB 42.025 42.025 40.431 1.595 RESID 29 (I): H 8.782 8.782 9.141 -0.359 RESID 30 (T): N 120.157 120.157 118.991 1.166 RESID 30 (T): HA 5.143 5.143 4.958 0.185 RESID 30 (T): C 170.054 170.054 173.976 -3.922 RESID 30 (T): CA 60.664 60.664 60.114 0.550 RESID 30 (T): CB 71.397 71.397 69.043 2.354 RESID 30 (T): H 8.475 8.475 8.514 -0.039 RESID 31 (E): N 126.425 126.425 124.600 1.825 RESID 31 (E): HA 4.651 4.651 4.419 0.232 RESID 31 (E): C 176.004 176.004 176.976 -0.972 RESID 31 (E): CA 55.212 55.212 55.246 -0.034 RESID 31 (E): CB 31.637 31.637 29.391 2.246 RESID 31 (E): H 8.589 8.589 8.373 0.216 RESID 32 (G): N 116.534 116.534 113.813 2.721 RESID 32 (G): CA 47.692 47.692 45.338 2.354 RESID 32 (G): H 8.996 8.996 8.601 0.395 RESID 33 (S): HA 4.452 4.452 4.203 0.249 RESID 33 (S): C 173.267 173.267 173.477 -0.210 RESID 33 (S): CA 59.715 59.715 58.374 1.341 RESID 33 (S): CB 59.715 59.715 63.007 -3.292 RESID 34 (L): N 116.305 116.305 119.708 -3.403 RESID 34 (L): HA 4.661 4.661 4.527 0.134 RESID 34 (L): C 173.314 173.314 174.354 -1.040 RESID 34 (L): CA 55.304 55.304 55.282 0.021 RESID 34 (L): CB 44.132 44.132 46.070 -1.938 RESID 34 (L): H 8.425 8.425 7.843 0.582 RESID 35 (R): N 127.474 127.474 124.212 3.262 RESID 35 (R): HA 5.191 5.191 5.291 -0.100 RESID 35 (R): C 175.720 175.720 174.924 0.796 RESID 35 (R): CA 55.304 55.304 54.544 0.760 RESID 35 (R): CB 32.808 32.808 32.299 0.509 RESID 35 (R): H 8.560 8.560 9.162 -0.602 RESID 36 (C): N 122.335 122.335 124.084 -1.749 RESID 36 (C): HA 5.849 5.849 5.333 0.515 RESID 36 (C): CA 55.839 55.839 58.136 -2.297 RESID 36 (C): CB 50.065 50.065 30.092 19.973 RESID 36 (C): H 9.179 9.179 9.216 -0.037 RESID 37 (V): N 122.327 122.327 124.129 -1.802 RESID 37 (V): HA 4.753 4.753 5.158 -0.405 RESID 37 (V): CA 61.106 61.106 60.867 0.239 RESID 37 (V): CB 35.159 35.159 34.650 0.509 RESID 37 (V): H 9.308 9.308 9.459 -0.151 RESID 38 (I): N 126.295 126.295 126.197 0.098 RESID 38 (I): HA 4.848 4.848 4.971 -0.123 RESID 38 (I): CA 60.480 60.480 60.112 0.368 RESID 38 (I): CB 40.891 40.891 40.228 0.663 RESID 38 (I): H 9.014 9.014 8.827 0.187 RESID 39 (F): N 124.882 124.882 127.233 -2.351 RESID 39 (F): HA 5.307 5.307 5.297 0.010 RESID 39 (F): C 174.855 174.855 175.523 -0.668 RESID 39 (F): CA 56.498 56.498 56.509 -0.011 RESID 39 (F): CB 41.507 41.507 40.302 1.205 RESID 39 (F): H 9.700 9.700 9.654 0.046 RESID 40 (I): N 124.722 124.722 126.968 -2.246 RESID 40 (I): HA 4.722 4.722 4.368 0.354 RESID 40 (I): C 173.603 173.603 175.021 -1.418 RESID 40 (I): CA 61.736 61.736 61.357 0.379 RESID 40 (I): CB 38.911 38.911 38.034 0.877 RESID 40 (I): H 9.313 9.313 9.191 0.122 RESID 41 (T): N 116.571 116.571 120.048 -3.477 RESID 41 (T): HA 4.988 4.988 4.820 0.168 RESID 41 (T): C 171.363 171.363 174.474 -3.111 RESID 41 (T): CA 59.776 59.776 59.579 0.197 RESID 41 (T): CB 72.930 72.930 71.958 0.972 RESID 41 (T): H 8.593 8.593 8.921 -0.328 RESID 42 (K): N 116.228 116.228 120.223 -3.995 RESID 42 (K): HA 4.407 4.407 4.394 0.013 RESID 42 (K): CA 59.500 59.500 57.482 2.018 RESID 42 (K): CB 33.333 33.333 31.390 1.943 RESID 42 (K): H 8.597 8.597 8.929 -0.332 RESID 43 (R): N 113.916 113.916 117.611 -3.695 RESID 43 (R): HA 4.651 4.651 4.582 0.069 RESID 43 (R): C 176.160 176.160 175.694 0.466 RESID 43 (R): CA 55.212 55.212 55.958 -0.746 RESID 43 (R): CB 31.550 31.550 32.141 -0.591 RESID 43 (R): H 7.753 7.753 7.432 0.321 RESID 44 (G): N 107.712 107.712 106.064 1.648 RESID 44 (G): C 163.798 163.798 172.078 -8.280 RESID 44 (G): CA 46.122 46.122 45.266 0.856 RESID 44 (G): H 7.498 7.498 7.683 -0.185 RESID 45 (L): N 120.948 120.948 120.494 0.454 RESID 45 (L): HA 5.531 5.531 5.409 0.122 RESID 45 (L): C 175.801 175.801 174.938 0.863 RESID 45 (L): CA 54.201 54.201 53.179 1.022 RESID 45 (L): CB 47.446 47.446 45.938 1.508 RESID 45 (L): H 8.374 8.374 8.593 -0.219 RESID 46 (K): N 124.968 124.968 123.507 1.461 RESID 46 (K): HA 5.333 5.333 4.971 0.362 RESID 46 (K): C 171.169 171.169 174.092 -2.923 RESID 46 (K): CA 55.855 55.855 55.367 0.488 RESID 46 (K): CB 36.746 36.746 35.939 0.807 RESID 46 (K): H 9.115 9.115 9.016 0.099 RESID 47 (V): N 126.006 126.006 127.005 -0.999 RESID 47 (V): HA 5.253 5.253 5.290 -0.037 RESID 47 (V): C 173.892 173.892 173.157 0.735 RESID 47 (V): CA 60.940 60.940 59.778 1.162 RESID 47 (V): CB 34.851 34.851 35.144 -0.293 RESID 47 (V): H 9.221 9.221 9.212 0.009 RESID 48 (C): N 123.279 123.279 128.744 -5.465 RESID 48 (C): HA 6.040 6.040 4.918 1.122 RESID 48 (C): C 172.554 172.554 172.626 -0.072 RESID 48 (C): CA 55.181 55.181 57.922 -2.740 RESID 48 (C): CB 48.662 48.662 28.742 19.920 RESID 48 (C): H 9.201 9.201 9.269 -0.068 RESID 49 (C): N 119.872 119.872 128.165 -8.293 RESID 49 (C): HA 5.679 5.679 5.330 0.349 RESID 49 (C): CA 56.214 56.214 57.852 -1.638 RESID 49 (C): CB 48.015 48.015 30.806 17.209 RESID 49 (C): H 9.117 9.117 8.697 0.420 RESID 50 (D): N 123.093 123.093 124.995 -1.902 RESID 50 (D): HA 5.162 5.162 5.176 -0.014 RESID 50 (D): CA 52.869 52.869 51.815 1.054 RESID 50 (D): CB 42.838 42.838 44.179 -1.341 RESID 50 (D): H 8.837 8.837 9.089 -0.252 RESID 51 (P): HA 4.725 4.725 4.551 0.174 RESID 51 (P): C 178.489 178.489 176.237 2.252 RESID 51 (P): CA 63.575 63.575 63.295 0.280 RESID 51 (P): CB 32.550 32.550 31.001 1.549 RESID 52 (Q): N 120.594 120.594 114.582 6.012 RESID 52 (Q): HA 4.368 4.368 4.127 0.241 RESID 52 (Q): C 175.779 175.779 175.207 0.572 RESID 52 (Q): CA 56.155 56.155 56.634 -0.479 RESID 52 (Q): CB 30.069 30.069 26.413 3.656 RESID 52 (Q): H 8.504 8.504 8.012 0.492 RESID 53 (A): N 124.936 124.936 123.735 1.201 RESID 53 (A): HA 4.342 4.342 4.315 0.027 RESID 53 (A): CA 53.214 53.214 53.236 -0.022 RESID 53 (A): CB 19.978 19.978 18.300 1.678 RESID 53 (A): H 8.290 8.290 9.399 -1.109 RESID 54 (T): N 112.200 112.200 115.586 -3.386 RESID 54 (T): HA 4.318 4.318 3.924 0.394 RESID 54 (T): CA 62.594 62.594 64.909 -2.315 RESID 54 (T): CB 70.341 70.341 66.922 3.418 RESID 54 (T): H 8.011 8.011 8.647 -0.636 RESID 55 (W): N 122.937 122.937 121.925 1.012 RESID 55 (W): HA 4.803 4.803 4.761 0.042 RESID 55 (W): C 176.602 176.602 176.555 0.047 RESID 55 (W): CA 57.651 57.651 57.303 0.348 RESID 55 (W): CB 30.105 30.105 29.125 0.980 RESID 55 (W): H 7.979 7.979 7.537 0.442 RESID 56 (V): N 121.829 121.829 116.050 5.779 RESID 56 (V): HA 4.031 4.031 3.958 0.073 RESID 56 (V): C 175.779 175.779 176.401 -0.622 RESID 56 (V): CA 63.060 63.060 63.507 -0.446 RESID 56 (V): CB 33.012 33.012 31.297 1.715 RESID 56 (V): H 7.817 7.817 7.592 0.225 RESID 57 (R): N 123.817 123.817 121.124 2.693 RESID 57 (R): HA 4.305 4.305 4.128 0.177 RESID 57 (R): C 176.484 176.484 176.277 0.207 RESID 57 (R): CA 56.741 56.741 58.462 -1.721 RESID 57 (R): CB 31.502 31.502 30.767 0.735 RESID 57 (R): H 8.087 8.087 7.925 0.162 RESID 58 (D): N 121.452 121.452 117.869 3.583 RESID 58 (D): HA 4.717 4.717 4.759 -0.042 RESID 58 (D): C 177.508 177.508 176.266 1.242 RESID 58 (D): CA 54.966 54.966 53.099 1.867 RESID 58 (D): CB 42.021 42.021 41.649 0.372 RESID 58 (D): H 8.240 8.240 8.180 0.060 RESID 59 (V): N 120.104 120.104 122.215 -2.111 RESID 59 (V): HA 4.167 4.167 4.463 -0.296 RESID 59 (V): C 177.636 177.636 175.384 2.252 RESID 59 (V): CA 63.146 63.146 60.849 2.297 RESID 59 (V): CB 33.377 33.377 31.377 2.000 RESID 59 (V): H 8.059 8.059 8.594 -0.535 RESID 60 (V): N 123.394 123.394 119.447 3.947 RESID 60 (V): HA 4.143 4.143 3.679 0.464 RESID 60 (V): C 177.956 177.956 175.344 2.612 RESID 60 (V): CA 63.452 63.452 62.616 0.836 RESID 60 (V): CB 33.012 33.012 30.134 2.878 RESID 60 (V): H 8.115 8.115 7.708 0.407 RESID 61 (R): N 124.402 124.402 128.470 -4.068 RESID 61 (R): HA 4.633 4.633 4.263 0.370 RESID 61 (R): C 177.786 177.786 175.794 1.992 RESID 61 (R): CA 56.713 56.713 56.875 -0.162 RESID 61 (R): CB 31.306 31.306 29.629 1.677 RESID 61 (R): H 8.350 8.350 8.769 -0.419 RESID 62 (S): N 121.629 121.629 118.212 3.417 RESID 62 (S): HA 4.579 4.579 4.527 0.052 RESID 62 (S): C 177.687 177.687 174.201 3.486 RESID 62 (S): CA 56.270 56.270 58.519 -2.249 RESID 62 (S): CB 70.537 70.537 63.665 6.872 RESID 62 (S): H 8.253 8.253 8.218 0.035 RESID 63 (M): N 121.452 121.452 117.514 3.938 RESID 63 (M): HA 4.706 4.706 4.742 -0.036 RESID 63 (M): C 177.252 177.252 175.221 2.031 RESID 63 (M): CA 54.861 54.861 54.819 0.042 RESID 63 (M): CB 31.514 31.514 32.813 -1.299 RESID 63 (M): H 8.245 8.245 7.823 0.422 RESID 64 (D): N 120.811 120.811 123.014 -2.203 RESID 64 (D): C 177.786 177.786 175.138 2.648 RESID 64 (D): CA 56.468 56.468 54.203 2.265 RESID 64 (D): CB 33.377 33.377 40.301 -6.925 RESID 64 (D): H 8.251 8.251 8.150 0.101 RESID 65 (R): N 120.563 120.563 125.166 -4.603 RESID 65 (R): HA 4.469 4.469 4.508 -0.039 RESID 65 (R): C 179.397 179.397 174.416 4.981 RESID 65 (R): CA 57.080 57.080 56.226 0.854 RESID 65 (R): CB 33.510 33.510 32.194 1.316 RESID 65 (R): H 8.145 8.145 7.718 0.427 N HA C CA CB H RESID 3 (S): 3.343 ----- -2.396 5.181 -0.892 -0.014 RESID 4 (E): -3.842 ----- 2.985 1.191 0.182 -0.818 RESID 5 (V): -2.439 -0.138 ----- 0.237 1.851 -0.437 RESID 6 (S): -0.864 0.001 ----- 0.661 0.852 -0.297 RESID 7 (D): -0.318 -0.064 0.804 0.950 0.010 0.396 RESID 8 (K): -2.002 0.092 1.352 0.514 -1.850 -0.395 RESID 9 (R): 0.620 -0.087 3.436 0.687 -0.523 -0.471 RESID 10 (T): -3.207 0.153 ----- -3.415 -4.953 -0.111 RESID 11 (C): -0.596 1.503 -4.377 -1.776 13.974 -0.333 RESID 12 (V): -2.412 0.107 ----- -0.015 1.009 -0.190 RESID 13 (S): -1.381 0.277 ----- 0.716 1.563 0.219 RESID 14 (L): -0.210 0.039 0.422 1.112 0.733 -0.033 RESID 15 (T): 7.201 -0.075 -2.435 2.072 0.003 0.354 RESID 16 (T): -0.169 0.156 ----- 1.072 1.323 -0.310 RESID 17 (Q): -2.028 0.360 ----- 0.178 0.840 -0.170 RESID 18 (R): -3.132 0.250 1.356 0.180 1.632 -0.441 RESID 19 (L): -0.997 ----- ----- 1.085 -1.827 0.720 RESID 20 (P): ----- 0.236 1.827 0.361 -2.440 ----- RESID 21 (V): 1.264 -0.315 ----- 1.342 0.477 0.248 RESID 22 (S): 5.438 0.222 -3.863 -0.753 1.024 0.187 RESID 23 (R): 0.893 0.147 -3.401 0.293 0.028 0.039 RESID 24 (I): -3.711 -0.214 -0.031 2.256 3.395 -0.385 RESID 25 (K): -0.131 0.056 -1.581 0.581 0.399 0.686 RESID 26 (T): 2.157 0.099 -4.365 0.578 1.721 -0.001 RESID 27 (Y): -3.264 0.256 ----- 0.321 1.719 0.105 RESID 28 (T): -3.754 -0.347 -4.837 0.319 1.264 -0.030 RESID 29 (I): -4.115 -0.019 -3.304 -0.319 1.595 -0.359 RESID 30 (T): 1.166 0.185 -3.922 0.550 2.354 -0.039 RESID 31 (E): 1.825 0.232 -0.972 -0.034 2.246 0.216 RESID 32 (G): 2.721 ----- ----- 2.354 ----- 0.395 RESID 33 (S): ----- 0.249 -0.210 1.341 -3.292 ----- RESID 34 (L): -3.403 0.134 -1.040 0.021 -1.938 0.582 RESID 35 (R): 3.262 -0.100 0.796 0.760 0.509 -0.602 RESID 36 (C): -1.749 0.515 ----- -2.297 19.973 -0.037 RESID 37 (V): -1.802 -0.405 ----- 0.239 0.509 -0.151 RESID 38 (I): 0.098 -0.123 ----- 0.368 0.663 0.187 RESID 39 (F): -2.351 0.010 -0.668 -0.011 1.205 0.046 RESID 40 (I): -2.246 0.354 -1.418 0.379 0.877 0.122 RESID 41 (T): -3.477 0.168 -3.111 0.197 0.972 -0.328 RESID 42 (K): -3.995 0.013 ----- 2.018 1.943 -0.332 RESID 43 (R): -3.695 0.069 0.466 -0.746 -0.591 0.321 RESID 44 (G): 1.648 ----- -8.280 0.856 ----- -0.185 RESID 45 (L): 0.454 0.122 0.863 1.022 1.508 -0.219 RESID 46 (K): 1.461 0.362 -2.923 0.488 0.807 0.099 RESID 47 (V): -0.999 -0.037 0.735 1.162 -0.293 0.009 RESID 48 (C): -5.465 1.122 -0.072 -2.740 19.920 -0.068 RESID 49 (C): -8.293 0.349 ----- -1.638 17.209 0.420 RESID 50 (D): -1.902 -0.014 ----- 1.054 -1.341 -0.252 RESID 51 (P): ----- 0.174 2.252 0.280 1.549 ----- RESID 52 (Q): 6.012 0.241 0.572 -0.479 3.656 0.492 RESID 53 (A): 1.201 0.027 ----- -0.022 1.678 -1.109 RESID 54 (T): -3.386 0.394 ----- -2.315 3.418 -0.636 RESID 55 (W): 1.012 0.042 0.047 0.348 0.980 0.442 RESID 56 (V): 5.779 0.073 -0.622 -0.446 1.715 0.225 RESID 57 (R): 2.693 0.177 0.207 -1.721 0.735 0.162 RESID 58 (D): 3.583 -0.042 1.242 1.867 0.372 0.060 RESID 59 (V): -2.111 -0.296 2.252 2.297 2.000 -0.535 RESID 60 (V): 3.947 0.464 2.612 0.836 2.878 0.407 RESID 61 (R): -4.068 0.370 1.992 -0.162 1.677 -0.419 RESID 62 (S): 3.417 0.052 3.486 -2.249 6.872 0.035 RESID 63 (M): 3.938 -0.036 2.031 0.042 -1.299 0.422 RESID 64 (D): -2.203 ----- 2.648 2.265 -6.925 0.101 RESID 65 (R): -4.603 -0.039 4.981 0.854 1.316 0.427 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 60 Average Difference: 0.486 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 61 Average Difference: -0.142 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 2.694 ppm Count: 45 Average Difference: 0.273 +/- 2.711 ppm DATA CS_STAT_INFO CA RMS: 1.722 ppm Count: 64 Average Difference: -0.475 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 5.038 ppm Count: 61 Average Difference: -1.754 +/- 4.763 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 60 Average Difference: 0.026 +/- 0.374 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 173.421 2.912 RESID 2 (G): CA 52.881 52.881 44.509 8.372 RESID 3 (S): N 119.606 119.606 116.223 3.383 RESID 3 (S): C 171.619 171.619 173.644 -2.025 RESID 3 (S): CA 62.684 62.684 57.982 4.702 RESID 3 (S): CB 62.684 62.684 64.284 -1.601 RESID 3 (S): H 8.031 8.031 8.078 -0.047 RESID 4 (E): N 122.937 122.937 126.928 -3.991 RESID 4 (E): C 178.452 178.452 175.985 2.467 RESID 4 (E): CA 57.387 57.387 55.424 1.963 RESID 4 (E): CB 30.575 30.575 30.375 0.200 RESID 4 (E): H 7.979 7.979 8.488 -0.509 RESID 5 (V): N 120.522 120.522 118.657 1.865 RESID 5 (V): HA 4.269 4.269 4.352 -0.083 RESID 5 (V): CA 62.840 62.840 62.551 0.289 RESID 5 (V): CB 33.194 33.194 32.521 0.673 RESID 5 (V): H 8.185 8.185 8.217 -0.032 RESID 6 (S): N 119.109 119.109 120.883 -1.774 RESID 6 (S): HA 4.560 4.560 4.571 -0.011 RESID 6 (S): CA 58.826 58.826 58.265 0.561 RESID 6 (S): CB 64.865 64.865 64.053 0.812 RESID 6 (S): H 8.340 8.340 8.303 0.037 RESID 7 (D): N 122.786 122.786 126.240 -3.454 RESID 7 (D): HA 4.706 4.706 4.448 0.258 RESID 7 (D): C 177.572 177.572 176.102 1.470 RESID 7 (D): CA 54.936 54.936 56.036 -1.100 RESID 7 (D): CB 41.984 41.984 41.429 0.555 RESID 7 (D): H 8.347 8.347 8.906 -0.559 RESID 8 (K): N 119.939 119.939 117.180 2.759 RESID 8 (K): HA 4.407 4.407 4.600 -0.193 RESID 8 (K): C 178.323 178.323 175.099 3.224 RESID 8 (K): CA 56.844 56.844 55.173 1.671 RESID 8 (K): CB 31.076 31.076 34.601 -3.525 RESID 8 (K): H 8.060 8.060 8.073 -0.013 RESID 9 (R): N 121.813 121.813 121.389 0.424 RESID 9 (R): HA 4.469 4.469 4.269 0.200 RESID 9 (R): C 178.148 178.148 176.363 1.785 RESID 9 (R): CA 56.779 56.779 56.085 0.694 RESID 9 (R): CB 31.062 31.062 29.471 1.591 RESID 9 (R): H 8.352 8.352 8.613 -0.261 RESID 10 (T): N 116.680 116.680 121.768 -5.088 RESID 10 (T): HA 4.487 4.487 4.410 0.077 RESID 10 (T): CA 59.286 59.286 62.790 -3.504 RESID 10 (T): CB 64.412 64.412 68.976 -4.564 RESID 10 (T): H 8.263 8.263 8.317 -0.054 RESID 11 (C): N 124.443 124.443 125.189 -0.746 RESID 11 (C): HA 6.292 6.292 4.639 1.653 RESID 11 (C): C 169.873 169.873 174.090 -4.217 RESID 11 (C): CA 55.610 55.610 57.888 -2.277 RESID 11 (C): CB 44.241 44.241 30.429 13.812 RESID 11 (C): H 8.166 8.166 8.619 -0.453 RESID 12 (V): N 118.379 118.379 124.450 -6.071 RESID 12 (V): HA 4.713 4.713 4.299 0.414 RESID 12 (V): CA 60.970 60.970 61.816 -0.846 RESID 12 (V): CB 35.720 35.720 33.374 2.345 RESID 12 (V): H 9.190 9.190 9.102 0.088 RESID 13 (S): N 118.231 118.231 122.677 -4.446 RESID 13 (S): HA 5.457 5.457 5.004 0.453 RESID 13 (S): CA 57.815 57.815 56.937 0.878 RESID 13 (S): CB 66.744 66.744 63.868 2.876 RESID 13 (S): H 8.477 8.477 8.590 -0.113 RESID 14 (L): N 125.590 125.590 127.943 -2.353 RESID 14 (L): HA 4.816 4.816 4.676 0.140 RESID 14 (L): C 176.497 176.497 175.949 0.548 RESID 14 (L): CA 55.068 55.068 54.078 0.990 RESID 14 (L): CB 45.750 45.750 43.638 2.112 RESID 14 (L): H 9.031 9.031 8.828 0.203 RESID 15 (T): N 121.083 121.083 120.737 0.346 RESID 15 (T): HA 4.870 4.870 4.892 -0.022 RESID 15 (T): C 171.445 171.445 173.912 -2.467 RESID 15 (T): CA 62.607 62.607 61.642 0.965 RESID 15 (T): CB 70.127 70.127 70.035 0.092 RESID 15 (T): H 8.684 8.684 8.478 0.206 RESID 16 (T): N 117.142 117.142 118.467 -1.325 RESID 16 (T): HA 4.724 4.724 4.661 0.063 RESID 16 (T): CA 61.091 61.091 59.377 1.714 RESID 16 (T): CB 71.260 71.260 69.837 1.423 RESID 16 (T): H 8.114 8.114 8.536 -0.422 RESID 17 (Q): N 119.423 119.423 120.881 -1.458 RESID 17 (Q): HA 4.497 4.497 4.171 0.326 RESID 17 (Q): CA 56.561 56.561 57.965 -1.405 RESID 17 (Q): CB 29.844 29.844 28.907 0.937 RESID 17 (Q): H 8.260 8.260 8.578 -0.318 RESID 18 (R): N 119.630 119.630 119.053 0.577 RESID 18 (R): HA 4.507 4.507 4.806 -0.299 RESID 18 (R): C 177.434 177.434 174.443 2.991 RESID 18 (R): CA 57.111 57.111 55.665 1.446 RESID 18 (R): CB 30.895 30.895 31.626 -0.731 RESID 18 (R): H 8.190 8.190 8.185 0.005 RESID 19 (L): N 125.797 125.797 128.330 -2.533 RESID 19 (L): CA 52.241 52.241 52.039 0.202 RESID 19 (L): CB 43.403 43.403 43.417 -0.014 RESID 19 (L): H 8.674 8.674 8.638 0.036 RESID 20 (P): HA 4.788 4.788 4.510 0.278 RESID 20 (P): C 177.352 177.352 175.762 1.590 RESID 20 (P): CA 63.146 63.146 63.563 -0.417 RESID 20 (P): CB 29.492 29.492 31.970 -2.478 RESID 21 (V): N 119.308 119.308 117.925 1.383 RESID 21 (V): HA 4.138 4.138 4.464 -0.326 RESID 21 (V): CA 61.308 61.308 60.338 0.970 RESID 21 (V): CB 34.628 34.628 34.324 0.304 RESID 21 (V): H 7.850 7.850 7.796 0.054 RESID 22 (S): N 121.709 121.709 118.004 3.705 RESID 22 (S): HA 4.589 4.589 4.494 0.095 RESID 22 (S): C 170.922 170.922 174.835 -3.913 RESID 22 (S): CA 59.316 59.316 59.773 -0.457 RESID 22 (S): CB 64.576 64.576 63.508 1.068 RESID 22 (S): H 8.671 8.671 8.623 0.048 RESID 23 (R): N 120.473 120.473 120.504 -0.031 RESID 23 (R): HA 4.579 4.579 4.536 0.043 RESID 23 (R): C 171.215 171.215 174.347 -3.132 RESID 23 (R): CA 55.396 55.396 55.435 -0.039 RESID 23 (R): CB 32.391 32.391 32.230 0.161 RESID 23 (R): H 7.828 7.828 7.793 0.035 RESID 24 (I): N 120.563 120.563 126.422 -5.859 RESID 24 (I): HA 4.435 4.435 4.700 -0.265 RESID 24 (I): C 176.100 176.100 175.950 0.150 RESID 24 (I): CA 62.503 62.503 60.166 2.337 RESID 24 (I): CB 39.509 39.509 37.016 2.493 RESID 24 (I): H 8.085 8.085 8.512 -0.427 RESID 25 (K): N 127.474 127.474 127.786 -0.312 RESID 25 (K): HA 4.771 4.771 4.731 0.040 RESID 25 (K): C 173.336 173.336 174.981 -1.645 RESID 25 (K): CA 55.120 55.120 54.599 0.521 RESID 25 (K): CB 35.825 35.825 35.264 0.561 RESID 25 (K): H 8.526 8.526 7.962 0.564 RESID 26 (T): N 114.644 114.644 112.805 1.839 RESID 26 (T): HA 5.512 5.512 5.507 0.005 RESID 26 (T): C 169.422 169.422 173.769 -4.347 RESID 26 (T): CA 60.264 60.264 59.727 0.537 RESID 26 (T): CB 72.098 72.098 70.438 1.660 RESID 26 (T): H 7.998 7.998 8.033 -0.035 RESID 27 (Y): N 122.745 122.745 125.452 -2.707 RESID 27 (Y): HA 4.877 4.877 4.655 0.222 RESID 27 (Y): CA 57.331 57.331 57.113 0.218 RESID 27 (Y): CB 42.601 42.601 41.665 0.936 RESID 27 (Y): H 8.848 8.848 8.601 0.247 RESID 28 (T): N 117.167 117.167 114.799 2.368 RESID 28 (T): HA 5.005 5.005 5.627 -0.622 RESID 28 (T): C 169.027 169.027 173.993 -4.966 RESID 28 (T): CA 61.921 61.921 60.246 1.675 RESID 28 (T): CB 70.988 70.988 70.080 0.908 RESID 28 (T): H 8.532 8.532 8.348 0.184 RESID 29 (I): N 124.474 124.474 126.693 -2.219 RESID 29 (I): HA 4.352 4.352 4.339 0.013 RESID 29 (I): C 171.747 171.747 175.919 -4.172 RESID 29 (I): CA 60.205 60.205 60.684 -0.478 RESID 29 (I): CB 42.025 42.025 40.329 1.696 RESID 29 (I): H 8.782 8.782 8.863 -0.081 RESID 30 (T): N 120.157 120.157 116.695 3.462 RESID 30 (T): HA 5.143 5.143 4.842 0.301 RESID 30 (T): C 170.054 170.054 174.019 -3.965 RESID 30 (T): CA 60.664 60.664 59.605 1.058 RESID 30 (T): CB 71.397 71.397 69.332 2.065 RESID 30 (T): H 8.475 8.475 8.545 -0.070 RESID 31 (E): N 126.425 126.425 122.499 3.926 RESID 31 (E): HA 4.651 4.651 4.244 0.407 RESID 31 (E): C 176.004 176.004 177.394 -1.390 RESID 31 (E): CA 55.212 55.212 56.354 -1.142 RESID 31 (E): CB 31.637 31.637 28.018 3.619 RESID 31 (E): H 8.589 8.589 8.121 0.468 RESID 32 (G): N 116.534 116.534 113.667 2.867 RESID 32 (G): CA 47.692 47.692 45.180 2.512 RESID 32 (G): H 8.996 8.996 8.052 0.944 RESID 33 (S): HA 4.452 4.452 3.965 0.487 RESID 33 (S): C 173.267 173.267 173.223 0.044 RESID 33 (S): CA 59.715 59.715 59.343 0.372 RESID 33 (S): CB 59.715 59.715 62.232 -2.517 RESID 34 (L): N 116.305 116.305 121.201 -4.896 RESID 34 (L): HA 4.661 4.661 4.834 -0.173 RESID 34 (L): C 173.314 173.314 174.971 -1.657 RESID 34 (L): CA 55.304 55.304 55.149 0.155 RESID 34 (L): CB 44.132 44.132 46.545 -2.413 RESID 34 (L): H 8.425 8.425 7.806 0.619 RESID 35 (R): N 127.474 127.474 123.731 3.743 RESID 35 (R): HA 5.191 5.191 5.148 0.043 RESID 35 (R): C 175.720 175.720 174.523 1.197 RESID 35 (R): CA 55.304 55.304 54.889 0.415 RESID 35 (R): CB 32.808 32.808 32.553 0.255 RESID 35 (R): H 8.560 8.560 9.079 -0.519 RESID 36 (C): N 122.335 122.335 125.430 -3.095 RESID 36 (C): HA 5.849 5.849 5.598 0.251 RESID 36 (C): CA 55.839 55.839 56.966 -1.127 RESID 36 (C): CB 50.065 50.065 30.117 19.948 RESID 36 (C): H 9.179 9.179 9.211 -0.032 RESID 37 (V): N 122.327 122.327 129.462 -7.135 RESID 37 (V): HA 4.753 4.753 5.100 -0.347 RESID 37 (V): CA 61.106 61.106 60.855 0.251 RESID 37 (V): CB 35.159 35.159 34.207 0.952 RESID 37 (V): H 9.308 9.308 9.039 0.269 RESID 38 (I): N 126.295 126.295 126.808 -0.513 RESID 38 (I): HA 4.848 4.848 5.134 -0.286 RESID 38 (I): CA 60.480 60.480 59.972 0.508 RESID 38 (I): CB 40.891 40.891 39.996 0.895 RESID 38 (I): H 9.014 9.014 8.896 0.118 RESID 39 (F): N 124.882 124.882 127.298 -2.416 RESID 39 (F): HA 5.307 5.307 5.255 0.052 RESID 39 (F): C 174.855 174.855 175.772 -0.917 RESID 39 (F): CA 56.498 56.498 56.438 0.060 RESID 39 (F): CB 41.507 41.507 40.198 1.309 RESID 39 (F): H 9.700 9.700 9.532 0.168 RESID 40 (I): N 124.722 124.722 127.188 -2.466 RESID 40 (I): HA 4.722 4.722 4.406 0.316 RESID 40 (I): C 173.603 173.603 175.057 -1.454 RESID 40 (I): CA 61.736 61.736 61.263 0.473 RESID 40 (I): CB 38.911 38.911 37.920 0.991 RESID 40 (I): H 9.313 9.313 9.153 0.160 RESID 41 (T): N 116.571 116.571 118.121 -1.550 RESID 41 (T): HA 4.988 4.988 4.828 0.160 RESID 41 (T): C 171.363 171.363 175.067 -3.704 RESID 41 (T): CA 59.776 59.776 59.612 0.164 RESID 41 (T): CB 72.930 72.930 72.235 0.695 RESID 41 (T): H 8.593 8.593 8.979 -0.386 RESID 42 (K): N 116.228 116.228 121.030 -4.802 RESID 42 (K): HA 4.407 4.407 4.578 -0.171 RESID 42 (K): CA 59.500 59.500 57.611 1.889 RESID 42 (K): CB 33.333 33.333 31.583 1.750 RESID 42 (K): H 8.597 8.597 8.789 -0.192 RESID 43 (R): N 113.916 113.916 117.802 -3.886 RESID 43 (R): HA 4.651 4.651 4.631 0.020 RESID 43 (R): C 176.160 176.160 175.206 0.954 RESID 43 (R): CA 55.212 55.212 55.400 -0.188 RESID 43 (R): CB 31.550 31.550 31.795 -0.245 RESID 43 (R): H 7.753 7.753 7.575 0.178 RESID 44 (G): N 107.712 107.712 106.433 1.279 RESID 44 (G): C 163.798 163.798 171.882 -8.084 RESID 44 (G): CA 46.122 46.122 45.502 0.620 RESID 44 (G): H 7.498 7.498 7.642 -0.144 RESID 45 (L): N 120.948 120.948 120.340 0.608 RESID 45 (L): HA 5.531 5.531 5.546 -0.015 RESID 45 (L): C 175.801 175.801 175.084 0.717 RESID 45 (L): CA 54.201 54.201 54.176 0.025 RESID 45 (L): CB 47.446 47.446 46.934 0.512 RESID 45 (L): H 8.374 8.374 8.457 -0.083 RESID 46 (K): N 124.968 124.968 123.981 0.987 RESID 46 (K): HA 5.333 5.333 5.184 0.149 RESID 46 (K): C 171.169 171.169 174.980 -3.811 RESID 46 (K): CA 55.855 55.855 54.904 0.951 RESID 46 (K): CB 36.746 36.746 35.334 1.412 RESID 46 (K): H 9.115 9.115 8.983 0.132 RESID 47 (V): N 126.006 126.006 122.636 3.370 RESID 47 (V): HA 5.253 5.253 5.190 0.063 RESID 47 (V): C 173.892 173.892 173.680 0.212 RESID 47 (V): CA 60.940 60.940 59.381 1.559 RESID 47 (V): CB 34.851 34.851 32.359 2.492 RESID 47 (V): H 9.221 9.221 9.085 0.136 RESID 48 (C): N 123.279 123.279 127.508 -4.229 RESID 48 (C): HA 6.040 6.040 4.960 1.080 RESID 48 (C): C 172.554 172.554 174.291 -1.737 RESID 48 (C): CA 55.181 55.181 58.095 -2.914 RESID 48 (C): CB 48.662 48.662 27.307 21.355 RESID 48 (C): H 9.201 9.201 9.206 -0.005 RESID 49 (C): N 119.872 119.872 128.083 -8.211 RESID 49 (C): HA 5.679 5.679 4.770 0.909 RESID 49 (C): CA 56.214 56.214 58.838 -2.624 RESID 49 (C): CB 48.015 48.015 27.711 20.304 RESID 49 (C): H 9.117 9.117 8.931 0.186 RESID 50 (D): N 123.093 123.093 124.825 -1.732 RESID 50 (D): HA 5.162 5.162 5.106 0.056 RESID 50 (D): CA 52.869 52.869 51.191 1.678 RESID 50 (D): CB 42.838 42.838 43.312 -0.474 RESID 50 (D): H 8.837 8.837 8.911 -0.074 RESID 51 (P): HA 4.725 4.725 4.661 0.064 RESID 51 (P): C 178.489 178.489 177.567 0.922 RESID 51 (P): CA 63.575 63.575 63.975 -0.400 RESID 51 (P): CB 32.550 32.550 32.916 -0.366 RESID 52 (Q): N 120.594 120.594 115.955 4.639 RESID 52 (Q): HA 4.368 4.368 3.891 0.477 RESID 52 (Q): C 175.779 175.779 177.047 -1.268 RESID 52 (Q): CA 56.155 56.155 58.401 -2.246 RESID 52 (Q): CB 30.069 30.069 27.264 2.805 RESID 52 (Q): H 8.504 8.504 8.381 0.123 RESID 53 (A): N 124.936 124.936 120.527 4.409 RESID 53 (A): HA 4.342 4.342 4.055 0.287 RESID 53 (A): CA 53.214 53.214 54.532 -1.318 RESID 53 (A): CB 19.978 19.978 17.780 2.198 RESID 53 (A): H 8.290 8.290 8.710 -0.420 RESID 54 (T): N 112.200 112.200 116.364 -4.164 RESID 54 (T): HA 4.318 4.318 4.533 -0.215 RESID 54 (T): CA 62.594 62.594 62.056 0.538 RESID 54 (T): CB 70.341 70.341 68.965 1.377 RESID 54 (T): H 8.011 8.011 8.409 -0.398 RESID 55 (W): N 122.937 122.937 124.722 -1.785 RESID 55 (W): HA 4.803 4.803 4.842 -0.039 RESID 55 (W): C 176.602 176.602 175.034 1.568 RESID 55 (W): CA 57.651 57.651 56.715 0.936 RESID 55 (W): CB 30.105 30.105 29.246 0.859 RESID 55 (W): H 7.979 7.979 7.712 0.267 RESID 56 (V): N 121.829 121.829 121.828 0.001 RESID 56 (V): HA 4.031 4.031 3.497 0.534 RESID 56 (V): C 175.779 175.779 175.881 -0.102 RESID 56 (V): CA 63.060 63.060 63.507 -0.447 RESID 56 (V): CB 33.012 33.012 32.155 0.857 RESID 56 (V): H 7.817 7.817 7.327 0.490 RESID 57 (R): N 123.817 123.817 126.199 -2.382 RESID 57 (R): HA 4.305 4.305 4.446 -0.141 RESID 57 (R): C 176.484 176.484 175.593 0.891 RESID 57 (R): CA 56.741 56.741 56.081 0.660 RESID 57 (R): CB 31.502 31.502 31.242 0.260 RESID 57 (R): H 8.087 8.087 8.667 -0.580 RESID 58 (D): N 121.452 121.452 118.711 2.741 RESID 58 (D): HA 4.717 4.717 4.818 -0.101 RESID 58 (D): C 177.508 177.508 175.711 1.797 RESID 58 (D): CA 54.966 54.966 53.072 1.894 RESID 58 (D): CB 42.021 42.021 43.447 -1.426 RESID 58 (D): H 8.240 8.240 8.039 0.201 RESID 59 (V): N 120.104 120.104 119.089 1.015 RESID 59 (V): HA 4.167 4.167 4.222 -0.055 RESID 59 (V): C 177.636 177.636 175.579 2.057 RESID 59 (V): CA 63.146 63.146 62.164 0.982 RESID 59 (V): CB 33.377 33.377 32.404 0.973 RESID 59 (V): H 8.059 8.059 8.298 -0.239 RESID 60 (V): N 123.394 123.394 119.433 3.961 RESID 60 (V): HA 4.143 4.143 3.926 0.217 RESID 60 (V): C 177.956 177.956 175.062 2.894 RESID 60 (V): CA 63.452 63.452 63.179 0.273 RESID 60 (V): CB 33.012 33.012 29.308 3.704 RESID 60 (V): H 8.115 8.115 8.340 -0.225 RESID 61 (R): N 124.402 124.402 127.255 -2.853 RESID 61 (R): HA 4.633 4.633 4.491 0.142 RESID 61 (R): C 177.786 177.786 175.860 1.926 RESID 61 (R): CA 56.713 56.713 55.703 1.010 RESID 61 (R): CB 31.306 31.306 28.904 2.402 RESID 61 (R): H 8.350 8.350 8.509 -0.159 RESID 62 (S): N 121.629 121.629 117.776 3.853 RESID 62 (S): HA 4.579 4.579 4.502 0.077 RESID 62 (S): C 177.687 177.687 174.114 3.573 RESID 62 (S): CA 56.270 56.270 57.977 -1.707 RESID 62 (S): CB 70.537 70.537 64.539 5.998 RESID 62 (S): H 8.253 8.253 8.634 -0.381 RESID 63 (M): N 121.452 121.452 122.588 -1.136 RESID 63 (M): HA 4.706 4.706 4.262 0.444 RESID 63 (M): C 177.252 177.252 173.655 3.597 RESID 63 (M): CA 54.861 54.861 56.158 -1.298 RESID 63 (M): CB 31.514 31.514 31.739 -0.225 RESID 63 (M): H 8.245 8.245 8.251 -0.006 RESID 64 (D): N 120.811 120.811 124.780 -3.969 RESID 64 (D): C 177.786 177.786 175.365 2.421 RESID 64 (D): CA 56.468 56.468 53.770 2.699 RESID 64 (D): CB 33.377 33.377 42.537 -9.160 RESID 64 (D): H 8.251 8.251 8.392 -0.141 RESID 65 (R): N 120.563 120.563 122.274 -1.711 RESID 65 (R): HA 4.469 4.469 4.770 -0.301 RESID 65 (R): C 179.397 179.397 175.742 3.655 RESID 65 (R): CA 57.080 57.080 55.699 1.381 RESID 65 (R): CB 33.510 33.510 32.728 0.782 RESID 65 (R): H 8.145 8.145 8.543 -0.398 N HA C CA CB H RESID 3 (S): 3.383 ----- -2.025 4.702 -1.601 -0.047 RESID 4 (E): -3.991 ----- 2.467 1.963 0.200 -0.509 RESID 5 (V): 1.865 -0.083 ----- 0.289 0.673 -0.032 RESID 6 (S): -1.774 -0.011 ----- 0.561 0.812 0.037 RESID 7 (D): -3.454 0.258 1.470 -1.100 0.555 -0.559 RESID 8 (K): 2.759 -0.193 3.224 1.671 -3.525 -0.013 RESID 9 (R): 0.424 0.200 1.785 0.694 1.591 -0.261 RESID 10 (T): -5.088 0.077 ----- -3.504 -4.564 -0.054 RESID 11 (C): -0.746 1.653 -4.217 -2.277 13.812 -0.453 RESID 12 (V): -6.071 0.414 ----- -0.846 2.345 0.088 RESID 13 (S): -4.446 0.453 ----- 0.878 2.876 -0.113 RESID 14 (L): -2.353 0.140 0.548 0.990 2.112 0.203 RESID 15 (T): 0.346 -0.022 -2.467 0.965 0.092 0.206 RESID 16 (T): -1.325 0.063 ----- 1.714 1.423 -0.422 RESID 17 (Q): -1.458 0.326 ----- -1.405 0.937 -0.318 RESID 18 (R): 0.577 -0.299 2.991 1.446 -0.731 0.005 RESID 19 (L): -2.533 ----- ----- 0.202 -0.014 0.036 RESID 20 (P): ----- 0.278 1.590 -0.417 -2.478 ----- RESID 21 (V): 1.383 -0.326 ----- 0.970 0.304 0.054 RESID 22 (S): 3.705 0.095 -3.913 -0.457 1.068 0.048 RESID 23 (R): -0.031 0.043 -3.132 -0.039 0.161 0.035 RESID 24 (I): -5.859 -0.265 0.150 2.337 2.493 -0.427 RESID 25 (K): -0.312 0.040 -1.645 0.521 0.561 0.564 RESID 26 (T): 1.839 0.005 -4.347 0.537 1.660 -0.035 RESID 27 (Y): -2.707 0.222 ----- 0.218 0.936 0.247 RESID 28 (T): 2.368 -0.622 -4.966 1.675 0.908 0.184 RESID 29 (I): -2.219 0.013 -4.172 -0.478 1.696 -0.081 RESID 30 (T): 3.462 0.301 -3.965 1.058 2.065 -0.070 RESID 31 (E): 3.926 0.407 -1.390 -1.142 3.619 0.468 RESID 32 (G): 2.867 ----- ----- 2.512 ----- 0.944 RESID 33 (S): ----- 0.487 0.044 0.372 -2.517 ----- RESID 34 (L): -4.896 -0.173 -1.657 0.155 -2.413 0.619 RESID 35 (R): 3.743 0.043 1.197 0.415 0.255 -0.519 RESID 36 (C): -3.095 0.251 ----- -1.127 19.948 -0.032 RESID 37 (V): -7.135 -0.347 ----- 0.251 0.952 0.269 RESID 38 (I): -0.513 -0.286 ----- 0.508 0.895 0.118 RESID 39 (F): -2.416 0.052 -0.917 0.060 1.309 0.168 RESID 40 (I): -2.466 0.316 -1.454 0.473 0.991 0.160 RESID 41 (T): -1.550 0.160 -3.704 0.164 0.695 -0.386 RESID 42 (K): -4.802 -0.171 ----- 1.889 1.750 -0.192 RESID 43 (R): -3.886 0.020 0.954 -0.188 -0.245 0.178 RESID 44 (G): 1.279 ----- -8.084 0.620 ----- -0.144 RESID 45 (L): 0.608 -0.015 0.717 0.025 0.512 -0.083 RESID 46 (K): 0.987 0.149 -3.811 0.951 1.412 0.132 RESID 47 (V): 3.370 0.063 0.212 1.559 2.492 0.136 RESID 48 (C): -4.229 1.080 -1.737 -2.914 21.355 -0.005 RESID 49 (C): -8.211 0.909 ----- -2.624 20.304 0.186 RESID 50 (D): -1.732 0.056 ----- 1.678 -0.474 -0.074 RESID 51 (P): ----- 0.064 0.922 -0.400 -0.366 ----- RESID 52 (Q): 4.639 0.477 -1.268 -2.246 2.805 0.123 RESID 53 (A): 4.409 0.287 ----- -1.318 2.198 -0.420 RESID 54 (T): -4.164 -0.215 ----- 0.538 1.377 -0.398 RESID 55 (W): -1.785 -0.039 1.568 0.936 0.859 0.267 RESID 56 (V): 0.001 0.534 -0.102 -0.447 0.857 0.490 RESID 57 (R): -2.382 -0.141 0.891 0.660 0.260 -0.580 RESID 58 (D): 2.741 -0.101 1.797 1.894 -1.426 0.201 RESID 59 (V): 1.015 -0.055 2.057 0.982 0.973 -0.239 RESID 60 (V): 3.961 0.217 2.894 0.273 3.704 -0.225 RESID 61 (R): -2.853 0.142 1.926 1.010 2.402 -0.159 RESID 62 (S): 3.853 0.077 3.573 -1.707 5.998 -0.381 RESID 63 (M): -1.136 0.444 3.597 -1.298 -0.225 -0.006 RESID 64 (D): -3.969 ----- 2.421 2.699 -9.160 -0.141 RESID 65 (R): -1.711 -0.301 3.655 1.381 0.782 -0.398 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 60 Average Difference: 0.796 +/- 3.216 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 61 Average Difference: -0.138 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 2.797 ppm Count: 45 Average Difference: 0.298 +/- 2.812 ppm DATA CS_STAT_INFO CA RMS: 1.785 ppm Count: 64 Average Difference: -0.435 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 5.349 ppm Count: 61 Average Difference: -1.775 +/- 5.088 ppm DATA CS_STAT_INFO HN RMS: 0.305 ppm Count: 60 Average Difference: 0.027 +/- 0.306 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 173.675 2.658 RESID 2 (G): CA 52.881 52.881 45.141 7.740 RESID 3 (S): N 119.606 119.606 117.232 2.374 RESID 3 (S): C 171.619 171.619 173.922 -2.303 RESID 3 (S): CA 62.684 62.684 57.984 4.700 RESID 3 (S): CB 62.684 62.684 63.640 -0.956 RESID 3 (S): H 8.031 8.031 8.046 -0.015 RESID 4 (E): N 122.937 122.937 127.152 -4.215 RESID 4 (E): C 178.452 178.452 176.227 2.225 RESID 4 (E): CA 57.387 57.387 56.044 1.343 RESID 4 (E): CB 30.575 30.575 28.958 1.617 RESID 4 (E): H 7.979 7.979 8.702 -0.723 RESID 5 (V): N 120.522 120.522 120.133 0.389 RESID 5 (V): HA 4.269 4.269 4.373 -0.104 RESID 5 (V): CA 62.840 62.840 60.783 2.057 RESID 5 (V): CB 33.194 33.194 32.791 0.403 RESID 5 (V): H 8.185 8.185 7.797 0.388 RESID 6 (S): N 119.109 119.109 117.397 1.712 RESID 6 (S): HA 4.560 4.560 4.641 -0.081 RESID 6 (S): CA 58.826 58.826 58.446 0.380 RESID 6 (S): CB 64.865 64.865 63.694 1.171 RESID 6 (S): H 8.340 8.340 8.219 0.121 RESID 7 (D): N 122.786 122.786 121.916 0.870 RESID 7 (D): HA 4.706 4.706 4.673 0.033 RESID 7 (D): C 177.572 177.572 175.432 2.140 RESID 7 (D): CA 54.936 54.936 53.364 1.572 RESID 7 (D): CB 41.984 41.984 42.979 -0.995 RESID 7 (D): H 8.347 8.347 8.423 -0.076 RESID 8 (K): N 119.939 119.939 122.542 -2.603 RESID 8 (K): HA 4.407 4.407 4.196 0.211 RESID 8 (K): C 178.323 178.323 176.665 1.658 RESID 8 (K): CA 56.844 56.844 56.601 0.243 RESID 8 (K): CB 31.076 31.076 33.019 -1.943 RESID 8 (K): H 8.060 8.060 8.372 -0.312 RESID 9 (R): N 121.813 121.813 124.238 -2.425 RESID 9 (R): HA 4.469 4.469 4.156 0.313 RESID 9 (R): C 178.148 178.148 175.996 2.152 RESID 9 (R): CA 56.779 56.779 57.058 -0.279 RESID 9 (R): CB 31.062 31.062 30.383 0.679 RESID 9 (R): H 8.352 8.352 8.337 0.015 RESID 10 (T): N 116.680 116.680 119.252 -2.572 RESID 10 (T): HA 4.487 4.487 4.453 0.034 RESID 10 (T): CA 59.286 59.286 61.788 -2.502 RESID 10 (T): CB 64.412 64.412 68.965 -4.553 RESID 10 (T): H 8.263 8.263 8.327 -0.064 RESID 11 (C): N 124.443 124.443 125.748 -1.305 RESID 11 (C): HA 6.292 6.292 4.917 1.375 RESID 11 (C): C 169.873 169.873 174.205 -4.332 RESID 11 (C): CA 55.610 55.610 57.611 -2.001 RESID 11 (C): CB 44.241 44.241 29.596 14.645 RESID 11 (C): H 8.166 8.166 8.641 -0.475 RESID 12 (V): N 118.379 118.379 120.267 -1.888 RESID 12 (V): HA 4.713 4.713 4.631 0.082 RESID 12 (V): CA 60.970 60.970 60.523 0.447 RESID 12 (V): CB 35.720 35.720 35.207 0.513 RESID 12 (V): H 9.190 9.190 9.134 0.056 RESID 13 (S): N 118.231 118.231 117.733 0.498 RESID 13 (S): HA 5.457 5.457 5.223 0.234 RESID 13 (S): CA 57.815 57.815 56.968 0.847 RESID 13 (S): CB 66.744 66.744 64.898 1.846 RESID 13 (S): H 8.477 8.477 8.181 0.296 RESID 14 (L): N 125.590 125.590 126.536 -0.946 RESID 14 (L): HA 4.816 4.816 4.756 0.060 RESID 14 (L): C 176.497 176.497 176.422 0.075 RESID 14 (L): CA 55.068 55.068 53.833 1.235 RESID 14 (L): CB 45.750 45.750 44.301 1.449 RESID 14 (L): H 9.031 9.031 9.251 -0.220 RESID 15 (T): N 121.083 121.083 115.285 5.798 RESID 15 (T): HA 4.870 4.870 4.811 0.059 RESID 15 (T): C 171.445 171.445 174.081 -2.636 RESID 15 (T): CA 62.607 62.607 60.853 1.754 RESID 15 (T): CB 70.127 70.127 69.751 0.375 RESID 15 (T): H 8.684 8.684 8.394 0.290 RESID 16 (T): N 117.142 117.142 117.406 -0.264 RESID 16 (T): HA 4.724 4.724 4.538 0.186 RESID 16 (T): CA 61.091 61.091 60.146 0.945 RESID 16 (T): CB 71.260 71.260 69.709 1.551 RESID 16 (T): H 8.114 8.114 8.425 -0.311 RESID 17 (Q): N 119.423 119.423 121.335 -1.912 RESID 17 (Q): HA 4.497 4.497 4.164 0.333 RESID 17 (Q): CA 56.561 56.561 56.652 -0.091 RESID 17 (Q): CB 29.844 29.844 29.086 0.758 RESID 17 (Q): H 8.260 8.260 8.403 -0.143 RESID 18 (R): N 119.630 119.630 121.989 -2.359 RESID 18 (R): HA 4.507 4.507 4.362 0.145 RESID 18 (R): C 177.434 177.434 175.126 2.308 RESID 18 (R): CA 57.111 57.111 56.146 0.965 RESID 18 (R): CB 30.895 30.895 29.655 1.240 RESID 18 (R): H 8.190 8.190 8.585 -0.395 RESID 19 (L): N 125.797 125.797 127.454 -1.657 RESID 19 (L): CA 52.241 52.241 51.283 0.958 RESID 19 (L): CB 43.403 43.403 44.250 -0.847 RESID 19 (L): H 8.674 8.674 8.038 0.636 RESID 20 (P): HA 4.788 4.788 4.470 0.318 RESID 20 (P): C 177.352 177.352 175.831 1.521 RESID 20 (P): CA 63.146 63.146 62.803 0.343 RESID 20 (P): CB 29.492 29.492 31.910 -2.417 RESID 21 (V): N 119.308 119.308 117.958 1.350 RESID 21 (V): HA 4.138 4.138 4.497 -0.359 RESID 21 (V): CA 61.308 61.308 60.960 0.348 RESID 21 (V): CB 34.628 34.628 34.334 0.294 RESID 21 (V): H 7.850 7.850 8.035 -0.185 RESID 22 (S): N 121.709 121.709 122.512 -0.803 RESID 22 (S): HA 4.589 4.589 4.488 0.101 RESID 22 (S): C 170.922 170.922 173.452 -2.530 RESID 22 (S): CA 59.316 59.316 58.451 0.865 RESID 22 (S): CB 64.576 64.576 63.062 1.514 RESID 22 (S): H 8.671 8.671 8.694 -0.023 RESID 23 (R): N 120.473 120.473 124.476 -4.003 RESID 23 (R): HA 4.579 4.579 4.056 0.523 RESID 23 (R): C 171.215 171.215 174.663 -3.448 RESID 23 (R): CA 55.396 55.396 56.807 -1.411 RESID 23 (R): CB 32.391 32.391 30.175 2.216 RESID 23 (R): H 7.828 7.828 7.950 -0.122 RESID 24 (I): N 120.563 120.563 122.855 -2.292 RESID 24 (I): HA 4.435 4.435 4.527 -0.092 RESID 24 (I): C 176.100 176.100 176.760 -0.660 RESID 24 (I): CA 62.503 62.503 60.596 1.907 RESID 24 (I): CB 39.509 39.509 36.416 3.093 RESID 24 (I): H 8.085 8.085 8.463 -0.378 RESID 25 (K): N 127.474 127.474 128.610 -1.136 RESID 25 (K): HA 4.771 4.771 4.755 0.016 RESID 25 (K): C 173.336 173.336 175.246 -1.910 RESID 25 (K): CA 55.120 55.120 54.797 0.323 RESID 25 (K): CB 35.825 35.825 34.672 1.153 RESID 25 (K): H 8.526 8.526 8.275 0.251 RESID 26 (T): N 114.644 114.644 112.576 2.068 RESID 26 (T): HA 5.512 5.512 5.579 -0.067 RESID 26 (T): C 169.422 169.422 173.696 -4.274 RESID 26 (T): CA 60.264 60.264 60.078 0.186 RESID 26 (T): CB 72.098 72.098 70.400 1.698 RESID 26 (T): H 7.998 7.998 8.067 -0.069 RESID 27 (Y): N 122.745 122.745 125.853 -3.108 RESID 27 (Y): HA 4.877 4.877 4.644 0.233 RESID 27 (Y): CA 57.331 57.331 57.153 0.178 RESID 27 (Y): CB 42.601 42.601 41.178 1.423 RESID 27 (Y): H 8.848 8.848 8.877 -0.029 RESID 28 (T): N 117.167 117.167 119.849 -2.682 RESID 28 (T): HA 5.005 5.005 5.301 -0.296 RESID 28 (T): C 169.027 169.027 173.794 -4.767 RESID 28 (T): CA 61.921 61.921 61.442 0.479 RESID 28 (T): CB 70.988 70.988 69.964 1.024 RESID 28 (T): H 8.532 8.532 8.468 0.064 RESID 29 (I): N 124.474 124.474 128.320 -3.846 RESID 29 (I): HA 4.352 4.352 4.314 0.038 RESID 29 (I): C 171.747 171.747 175.157 -3.410 RESID 29 (I): CA 60.205 60.205 60.476 -0.271 RESID 29 (I): CB 42.025 42.025 40.535 1.490 RESID 29 (I): H 8.782 8.782 9.125 -0.343 RESID 30 (T): N 120.157 120.157 119.350 0.807 RESID 30 (T): HA 5.143 5.143 5.193 -0.050 RESID 30 (T): C 170.054 170.054 174.320 -4.266 RESID 30 (T): CA 60.664 60.664 60.028 0.636 RESID 30 (T): CB 71.397 71.397 69.056 2.341 RESID 30 (T): H 8.475 8.475 8.600 -0.125 RESID 31 (E): N 126.425 126.425 125.389 1.036 RESID 31 (E): HA 4.651 4.651 4.521 0.130 RESID 31 (E): C 176.004 176.004 176.623 -0.619 RESID 31 (E): CA 55.212 55.212 54.706 0.506 RESID 31 (E): CB 31.637 31.637 29.150 2.487 RESID 31 (E): H 8.589 8.589 8.198 0.391 RESID 32 (G): N 116.534 116.534 113.975 2.559 RESID 32 (G): CA 47.692 47.692 45.573 2.119 RESID 32 (G): H 8.996 8.996 8.575 0.421 RESID 33 (S): HA 4.452 4.452 4.048 0.404 RESID 33 (S): C 173.267 173.267 173.201 0.066 RESID 33 (S): CA 59.715 59.715 59.793 -0.078 RESID 33 (S): CB 59.715 59.715 62.914 -3.199 RESID 34 (L): N 116.305 116.305 120.986 -4.681 RESID 34 (L): HA 4.661 4.661 4.549 0.112 RESID 34 (L): C 173.314 173.314 174.902 -1.588 RESID 34 (L): CA 55.304 55.304 53.905 1.399 RESID 34 (L): CB 44.132 44.132 43.931 0.201 RESID 34 (L): H 8.425 8.425 7.623 0.802 RESID 35 (R): N 127.474 127.474 125.695 1.779 RESID 35 (R): HA 5.191 5.191 5.420 -0.229 RESID 35 (R): C 175.720 175.720 174.680 1.040 RESID 35 (R): CA 55.304 55.304 54.498 0.806 RESID 35 (R): CB 32.808 32.808 32.987 -0.180 RESID 35 (R): H 8.560 8.560 9.260 -0.700 RESID 36 (C): N 122.335 122.335 122.604 -0.269 RESID 36 (C): HA 5.849 5.849 5.544 0.305 RESID 36 (C): CA 55.839 55.839 57.702 -1.863 RESID 36 (C): CB 50.065 50.065 30.887 19.178 RESID 36 (C): H 9.179 9.179 9.026 0.153 RESID 37 (V): N 122.327 122.327 128.490 -6.163 RESID 37 (V): HA 4.753 4.753 4.998 -0.245 RESID 37 (V): CA 61.106 61.106 60.902 0.204 RESID 37 (V): CB 35.159 35.159 34.335 0.824 RESID 37 (V): H 9.308 9.308 9.012 0.296 RESID 38 (I): N 126.295 126.295 126.476 -0.181 RESID 38 (I): HA 4.848 4.848 5.106 -0.258 RESID 38 (I): CA 60.480 60.480 60.014 0.466 RESID 38 (I): CB 40.891 40.891 39.916 0.975 RESID 38 (I): H 9.014 9.014 8.956 0.058 RESID 39 (F): N 124.882 124.882 127.186 -2.304 RESID 39 (F): HA 5.307 5.307 5.238 0.069 RESID 39 (F): C 174.855 174.855 175.616 -0.761 RESID 39 (F): CA 56.498 56.498 56.334 0.164 RESID 39 (F): CB 41.507 41.507 40.164 1.343 RESID 39 (F): H 9.700 9.700 9.663 0.037 RESID 40 (I): N 124.722 124.722 126.844 -2.122 RESID 40 (I): HA 4.722 4.722 4.427 0.295 RESID 40 (I): C 173.603 173.603 175.541 -1.938 RESID 40 (I): CA 61.736 61.736 61.278 0.458 RESID 40 (I): CB 38.911 38.911 38.151 0.760 RESID 40 (I): H 9.313 9.313 9.286 0.027 RESID 41 (T): N 116.571 116.571 118.531 -1.960 RESID 41 (T): HA 4.988 4.988 4.798 0.190 RESID 41 (T): C 171.363 171.363 175.361 -3.998 RESID 41 (T): CA 59.776 59.776 59.731 0.045 RESID 41 (T): CB 72.930 72.930 71.724 1.206 RESID 41 (T): H 8.593 8.593 9.133 -0.540 RESID 42 (K): N 116.228 116.228 121.279 -5.051 RESID 42 (K): HA 4.407 4.407 4.203 0.204 RESID 42 (K): CA 59.500 59.500 57.951 1.549 RESID 42 (K): CB 33.333 33.333 31.242 2.091 RESID 42 (K): H 8.597 8.597 8.818 -0.221 RESID 43 (R): N 113.916 113.916 116.316 -2.400 RESID 43 (R): HA 4.651 4.651 4.618 0.033 RESID 43 (R): C 176.160 176.160 175.006 1.154 RESID 43 (R): CA 55.212 55.212 55.383 -0.171 RESID 43 (R): CB 31.550 31.550 32.532 -0.982 RESID 43 (R): H 7.753 7.753 7.453 0.300 RESID 44 (G): N 107.712 107.712 106.874 0.838 RESID 44 (G): C 163.798 163.798 171.855 -8.057 RESID 44 (G): CA 46.122 46.122 45.823 0.299 RESID 44 (G): H 7.498 7.498 7.737 -0.239 RESID 45 (L): N 120.948 120.948 120.348 0.600 RESID 45 (L): HA 5.531 5.531 5.382 0.149 RESID 45 (L): C 175.801 175.801 175.166 0.635 RESID 45 (L): CA 54.201 54.201 54.001 0.200 RESID 45 (L): CB 47.446 47.446 46.548 0.898 RESID 45 (L): H 8.374 8.374 8.988 -0.614 RESID 46 (K): N 124.968 124.968 124.506 0.462 RESID 46 (K): HA 5.333 5.333 5.375 -0.042 RESID 46 (K): C 171.169 171.169 175.108 -3.939 RESID 46 (K): CA 55.855 55.855 54.792 1.063 RESID 46 (K): CB 36.746 36.746 35.066 1.680 RESID 46 (K): H 9.115 9.115 9.347 -0.232 RESID 47 (V): N 126.006 126.006 121.757 4.249 RESID 47 (V): HA 5.253 5.253 5.378 -0.125 RESID 47 (V): C 173.892 173.892 173.892 0.000 RESID 47 (V): CA 60.940 60.940 59.862 1.078 RESID 47 (V): CB 34.851 34.851 34.485 0.366 RESID 47 (V): H 9.221 9.221 8.987 0.234 RESID 48 (C): N 123.279 123.279 125.922 -2.643 RESID 48 (C): HA 6.040 6.040 5.042 0.998 RESID 48 (C): C 172.554 172.554 174.305 -1.751 RESID 48 (C): CA 55.181 55.181 58.528 -3.347 RESID 48 (C): CB 48.662 48.662 27.823 20.839 RESID 48 (C): H 9.201 9.201 8.850 0.351 RESID 49 (C): N 119.872 119.872 128.197 -8.325 RESID 49 (C): HA 5.679 5.679 5.302 0.377 RESID 49 (C): CA 56.214 56.214 58.729 -2.515 RESID 49 (C): CB 48.015 48.015 27.761 20.254 RESID 49 (C): H 9.117 9.117 8.847 0.270 RESID 50 (D): N 123.093 123.093 124.642 -1.549 RESID 50 (D): HA 5.162 5.162 5.150 0.012 RESID 50 (D): CA 52.869 52.869 52.161 0.708 RESID 50 (D): CB 42.838 42.838 44.639 -1.802 RESID 50 (D): H 8.837 8.837 9.325 -0.488 RESID 51 (P): HA 4.725 4.725 4.657 0.068 RESID 51 (P): C 178.489 178.489 176.202 2.287 RESID 51 (P): CA 63.575 63.575 62.848 0.727 RESID 51 (P): CB 32.550 32.550 31.183 1.367 RESID 52 (Q): N 120.594 120.594 112.458 8.136 RESID 52 (Q): HA 4.368 4.368 4.122 0.246 RESID 52 (Q): C 175.779 175.779 176.178 -0.399 RESID 52 (Q): CA 56.155 56.155 57.195 -1.040 RESID 52 (Q): CB 30.069 30.069 26.205 3.864 RESID 52 (Q): H 8.504 8.504 8.281 0.223 RESID 53 (A): N 124.936 124.936 122.417 2.519 RESID 53 (A): HA 4.342 4.342 4.379 -0.037 RESID 53 (A): CA 53.214 53.214 54.706 -1.492 RESID 53 (A): CB 19.978 19.978 18.832 1.146 RESID 53 (A): H 8.290 8.290 8.496 -0.206 RESID 54 (T): N 112.200 112.200 112.682 -0.482 RESID 54 (T): HA 4.318 4.318 4.374 -0.056 RESID 54 (T): CA 62.594 62.594 63.000 -0.406 RESID 54 (T): CB 70.341 70.341 69.047 1.294 RESID 54 (T): H 8.011 8.011 8.608 -0.597 RESID 55 (W): N 122.937 122.937 122.014 0.923 RESID 55 (W): HA 4.803 4.803 4.734 0.069 RESID 55 (W): C 176.602 176.602 176.202 0.400 RESID 55 (W): CA 57.651 57.651 57.991 -0.340 RESID 55 (W): CB 30.105 30.105 30.996 -0.891 RESID 55 (W): H 7.979 7.979 7.353 0.626 RESID 56 (V): N 121.829 121.829 119.941 1.888 RESID 56 (V): HA 4.031 4.031 3.824 0.207 RESID 56 (V): C 175.779 175.779 175.666 0.113 RESID 56 (V): CA 63.060 63.060 63.294 -0.234 RESID 56 (V): CB 33.012 33.012 30.290 2.722 RESID 56 (V): H 7.817 7.817 8.320 -0.503 RESID 57 (R): N 123.817 123.817 125.473 -1.656 RESID 57 (R): HA 4.305 4.305 4.050 0.255 RESID 57 (R): C 176.484 176.484 174.500 1.984 RESID 57 (R): CA 56.741 56.741 56.693 0.049 RESID 57 (R): CB 31.502 31.502 30.053 1.448 RESID 57 (R): H 8.087 8.087 8.711 -0.624 RESID 58 (D): N 121.452 121.452 121.898 -0.446 RESID 58 (D): HA 4.717 4.717 4.942 -0.225 RESID 58 (D): C 177.508 177.508 176.173 1.335 RESID 58 (D): CA 54.966 54.966 53.339 1.627 RESID 58 (D): CB 42.021 42.021 43.295 -1.274 RESID 58 (D): H 8.240 8.240 8.463 -0.223 RESID 59 (V): N 120.104 120.104 121.838 -1.734 RESID 59 (V): HA 4.167 4.167 4.238 -0.071 RESID 59 (V): C 177.636 177.636 175.765 1.871 RESID 59 (V): CA 63.146 63.146 62.675 0.471 RESID 59 (V): CB 33.377 33.377 32.504 0.873 RESID 59 (V): H 8.059 8.059 8.485 -0.426 RESID 60 (V): N 123.394 123.394 121.998 1.396 RESID 60 (V): HA 4.143 4.143 3.970 0.173 RESID 60 (V): C 177.956 177.956 174.895 3.061 RESID 60 (V): CA 63.452 63.452 62.235 1.217 RESID 60 (V): CB 33.012 33.012 31.045 1.967 RESID 60 (V): H 8.115 8.115 8.102 0.013 RESID 61 (R): N 124.402 124.402 128.023 -3.621 RESID 61 (R): HA 4.633 4.633 4.413 0.220 RESID 61 (R): C 177.786 177.786 176.411 1.375 RESID 61 (R): CA 56.713 56.713 54.835 1.878 RESID 61 (R): CB 31.306 31.306 31.806 -0.500 RESID 61 (R): H 8.350 8.350 8.076 0.274 RESID 62 (S): N 121.629 121.629 119.993 1.636 RESID 62 (S): HA 4.579 4.579 4.337 0.242 RESID 62 (S): C 177.687 177.687 174.775 2.912 RESID 62 (S): CA 56.270 56.270 59.529 -3.259 RESID 62 (S): CB 70.537 70.537 62.727 7.810 RESID 62 (S): H 8.253 8.253 8.683 -0.430 RESID 63 (M): N 121.452 121.452 124.675 -3.223 RESID 63 (M): HA 4.706 4.706 4.618 0.088 RESID 63 (M): C 177.252 177.252 175.980 1.272 RESID 63 (M): CA 54.861 54.861 55.351 -0.490 RESID 63 (M): CB 31.514 31.514 32.818 -1.304 RESID 63 (M): H 8.245 8.245 8.271 -0.026 RESID 64 (D): N 120.811 120.811 121.368 -0.557 RESID 64 (D): C 177.786 177.786 176.392 1.394 RESID 64 (D): CA 56.468 56.468 54.868 1.599 RESID 64 (D): CB 33.377 33.377 40.612 -7.235 RESID 64 (D): H 8.251 8.251 8.333 -0.082 RESID 65 (R): N 120.563 120.563 119.483 1.080 RESID 65 (R): HA 4.469 4.469 3.923 0.546 RESID 65 (R): C 179.397 179.397 175.681 3.716 RESID 65 (R): CA 57.080 57.080 56.330 0.750 RESID 65 (R): CB 33.510 33.510 28.593 4.917 RESID 65 (R): H 8.145 8.145 8.401 -0.256 N HA C CA CB H RESID 3 (S): 2.374 ----- -2.303 4.700 -0.956 -0.015 RESID 4 (E): -4.215 ----- 2.225 1.343 1.617 -0.723 RESID 5 (V): 0.389 -0.104 ----- 2.057 0.403 0.388 RESID 6 (S): 1.712 -0.081 ----- 0.380 1.171 0.121 RESID 7 (D): 0.870 0.033 2.140 1.572 -0.995 -0.076 RESID 8 (K): -2.603 0.211 1.658 0.243 -1.943 -0.312 RESID 9 (R): -2.425 0.313 2.152 -0.279 0.679 0.015 RESID 10 (T): -2.572 0.034 ----- -2.502 -4.553 -0.064 RESID 11 (C): -1.305 1.375 -4.332 -2.001 14.645 -0.475 RESID 12 (V): -1.888 0.082 ----- 0.447 0.513 0.056 RESID 13 (S): 0.498 0.234 ----- 0.847 1.846 0.296 RESID 14 (L): -0.946 0.060 0.075 1.235 1.449 -0.220 RESID 15 (T): 5.798 0.059 -2.636 1.754 0.375 0.290 RESID 16 (T): -0.264 0.186 ----- 0.945 1.551 -0.311 RESID 17 (Q): -1.912 0.333 ----- -0.091 0.758 -0.143 RESID 18 (R): -2.359 0.145 2.308 0.965 1.240 -0.395 RESID 19 (L): -1.657 ----- ----- 0.958 -0.847 0.636 RESID 20 (P): ----- 0.318 1.521 0.343 -2.417 ----- RESID 21 (V): 1.350 -0.359 ----- 0.348 0.294 -0.185 RESID 22 (S): -0.803 0.101 -2.530 0.865 1.514 -0.023 RESID 23 (R): -4.003 0.523 -3.448 -1.411 2.216 -0.122 RESID 24 (I): -2.292 -0.092 -0.660 1.907 3.093 -0.378 RESID 25 (K): -1.136 0.016 -1.910 0.323 1.153 0.251 RESID 26 (T): 2.068 -0.067 -4.274 0.186 1.698 -0.069 RESID 27 (Y): -3.108 0.233 ----- 0.178 1.423 -0.029 RESID 28 (T): -2.682 -0.296 -4.767 0.479 1.024 0.064 RESID 29 (I): -3.846 0.038 -3.410 -0.271 1.490 -0.343 RESID 30 (T): 0.807 -0.050 -4.266 0.636 2.341 -0.125 RESID 31 (E): 1.036 0.130 -0.619 0.506 2.487 0.391 RESID 32 (G): 2.559 ----- ----- 2.119 ----- 0.421 RESID 33 (S): ----- 0.404 0.066 -0.078 -3.199 ----- RESID 34 (L): -4.681 0.112 -1.588 1.399 0.201 0.802 RESID 35 (R): 1.779 -0.229 1.040 0.806 -0.180 -0.700 RESID 36 (C): -0.269 0.305 ----- -1.863 19.178 0.153 RESID 37 (V): -6.163 -0.245 ----- 0.204 0.824 0.296 RESID 38 (I): -0.181 -0.258 ----- 0.466 0.975 0.058 RESID 39 (F): -2.304 0.069 -0.761 0.164 1.343 0.037 RESID 40 (I): -2.122 0.295 -1.938 0.458 0.760 0.027 RESID 41 (T): -1.960 0.190 -3.998 0.045 1.206 -0.540 RESID 42 (K): -5.051 0.204 ----- 1.549 2.091 -0.221 RESID 43 (R): -2.400 0.033 1.154 -0.171 -0.982 0.300 RESID 44 (G): 0.838 ----- -8.057 0.299 ----- -0.239 RESID 45 (L): 0.600 0.149 0.635 0.200 0.898 -0.614 RESID 46 (K): 0.462 -0.042 -3.939 1.063 1.680 -0.232 RESID 47 (V): 4.249 -0.125 0.000 1.078 0.366 0.234 RESID 48 (C): -2.643 0.998 -1.751 -3.347 20.839 0.351 RESID 49 (C): -8.325 0.377 ----- -2.515 20.254 0.270 RESID 50 (D): -1.549 0.012 ----- 0.708 -1.802 -0.488 RESID 51 (P): ----- 0.068 2.287 0.727 1.367 ----- RESID 52 (Q): 8.136 0.246 -0.399 -1.040 3.864 0.223 RESID 53 (A): 2.519 -0.037 ----- -1.492 1.146 -0.206 RESID 54 (T): -0.482 -0.056 ----- -0.406 1.294 -0.597 RESID 55 (W): 0.923 0.069 0.400 -0.340 -0.891 0.626 RESID 56 (V): 1.888 0.207 0.113 -0.234 2.722 -0.503 RESID 57 (R): -1.656 0.255 1.984 0.049 1.448 -0.624 RESID 58 (D): -0.446 -0.225 1.335 1.627 -1.274 -0.223 RESID 59 (V): -1.734 -0.071 1.871 0.471 0.873 -0.426 RESID 60 (V): 1.396 0.173 3.061 1.217 1.967 0.013 RESID 61 (R): -3.621 0.220 1.375 1.878 -0.500 0.274 RESID 62 (S): 1.636 0.242 2.912 -3.259 7.810 -0.430 RESID 63 (M): -3.223 0.088 1.272 -0.490 -1.304 -0.026 RESID 64 (D): -0.557 ----- 1.394 1.599 -7.235 -0.082 RESID 65 (R): 1.080 0.546 3.716 0.750 4.917 -0.256 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 60 Average Difference: 0.740 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 61 Average Difference: -0.133 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 2.655 ppm Count: 45 Average Difference: 0.405 +/- 2.654 ppm DATA CS_STAT_INFO CA RMS: 1.663 ppm Count: 64 Average Difference: -0.438 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 5.305 ppm Count: 61 Average Difference: -1.868 +/- 5.007 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 60 Average Difference: 0.064 +/- 0.347 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 173.310 3.023 RESID 2 (G): CA 52.881 52.881 44.846 8.035 RESID 3 (S): N 119.606 119.606 115.472 4.134 RESID 3 (S): C 171.619 171.619 173.704 -2.085 RESID 3 (S): CA 62.684 62.684 56.874 5.810 RESID 3 (S): CB 62.684 62.684 65.173 -2.489 RESID 3 (S): H 8.031 8.031 7.552 0.479 RESID 4 (E): N 122.937 122.937 127.671 -4.734 RESID 4 (E): C 178.452 178.452 175.740 2.712 RESID 4 (E): CA 57.387 57.387 56.651 0.736 RESID 4 (E): CB 30.575 30.575 29.025 1.550 RESID 4 (E): H 7.979 7.979 8.716 -0.737 RESID 5 (V): N 120.522 120.522 127.358 -6.836 RESID 5 (V): HA 4.269 4.269 4.082 0.187 RESID 5 (V): CA 62.840 62.840 64.030 -1.190 RESID 5 (V): CB 33.194 33.194 32.852 0.342 RESID 5 (V): H 8.185 8.185 9.035 -0.850 RESID 6 (S): N 119.109 119.109 111.463 7.646 RESID 6 (S): HA 4.560 4.560 4.589 -0.029 RESID 6 (S): CA 58.826 58.826 57.927 0.899 RESID 6 (S): CB 64.865 64.865 64.288 0.577 RESID 6 (S): H 8.340 8.340 7.998 0.342 RESID 7 (D): N 122.786 122.786 120.866 1.920 RESID 7 (D): HA 4.706 4.706 4.807 -0.101 RESID 7 (D): C 177.572 177.572 175.088 2.484 RESID 7 (D): CA 54.936 54.936 54.098 0.838 RESID 7 (D): CB 41.984 41.984 42.044 -0.060 RESID 7 (D): H 8.347 8.347 7.824 0.523 RESID 8 (K): N 119.939 119.939 120.035 -0.096 RESID 8 (K): HA 4.407 4.407 4.839 -0.432 RESID 8 (K): C 178.323 178.323 175.397 2.926 RESID 8 (K): CA 56.844 56.844 55.923 0.921 RESID 8 (K): CB 31.076 31.076 35.378 -4.302 RESID 8 (K): H 8.060 8.060 8.640 -0.580 RESID 9 (R): N 121.813 121.813 124.897 -3.084 RESID 9 (R): HA 4.469 4.469 4.229 0.240 RESID 9 (R): C 178.148 178.148 175.319 2.829 RESID 9 (R): CA 56.779 56.779 56.324 0.455 RESID 9 (R): CB 31.062 31.062 29.005 2.057 RESID 9 (R): H 8.352 8.352 8.707 -0.355 RESID 10 (T): N 116.680 116.680 122.000 -5.320 RESID 10 (T): HA 4.487 4.487 4.435 0.052 RESID 10 (T): CA 59.286 59.286 62.573 -3.287 RESID 10 (T): CB 64.412 64.412 69.583 -5.171 RESID 10 (T): H 8.263 8.263 7.959 0.304 RESID 11 (C): N 124.443 124.443 125.334 -0.891 RESID 11 (C): HA 6.292 6.292 4.756 1.536 RESID 11 (C): C 169.873 169.873 174.002 -4.129 RESID 11 (C): CA 55.610 55.610 57.787 -2.177 RESID 11 (C): CB 44.241 44.241 29.800 14.441 RESID 11 (C): H 8.166 8.166 8.708 -0.542 RESID 12 (V): N 118.379 118.379 120.772 -2.393 RESID 12 (V): HA 4.713 4.713 4.662 0.051 RESID 12 (V): CA 60.970 60.970 60.626 0.344 RESID 12 (V): CB 35.720 35.720 35.000 0.720 RESID 12 (V): H 9.190 9.190 9.236 -0.046 RESID 13 (S): N 118.231 118.231 119.875 -1.644 RESID 13 (S): HA 5.457 5.457 5.218 0.239 RESID 13 (S): CA 57.815 57.815 56.708 1.107 RESID 13 (S): CB 66.744 66.744 64.382 2.362 RESID 13 (S): H 8.477 8.477 8.349 0.128 RESID 14 (L): N 125.590 125.590 126.937 -1.347 RESID 14 (L): HA 4.816 4.816 4.717 0.099 RESID 14 (L): C 176.497 176.497 176.061 0.436 RESID 14 (L): CA 55.068 55.068 53.959 1.109 RESID 14 (L): CB 45.750 45.750 44.515 1.235 RESID 14 (L): H 9.031 9.031 9.218 -0.187 RESID 15 (T): N 121.083 121.083 116.631 4.452 RESID 15 (T): HA 4.870 4.870 4.831 0.039 RESID 15 (T): C 171.445 171.445 174.196 -2.751 RESID 15 (T): CA 62.607 62.607 61.108 1.499 RESID 15 (T): CB 70.127 70.127 69.070 1.057 RESID 15 (T): H 8.684 8.684 8.588 0.096 RESID 16 (T): N 117.142 117.142 119.751 -2.609 RESID 16 (T): HA 4.724 4.724 4.510 0.214 RESID 16 (T): CA 61.091 61.091 61.465 -0.374 RESID 16 (T): CB 71.260 71.260 70.217 1.043 RESID 16 (T): H 8.114 8.114 8.199 -0.085 RESID 17 (Q): N 119.423 119.423 122.057 -2.634 RESID 17 (Q): HA 4.497 4.497 3.900 0.597 RESID 17 (Q): CA 56.561 56.561 57.062 -0.501 RESID 17 (Q): CB 29.844 29.844 28.843 1.001 RESID 17 (Q): H 8.260 8.260 8.669 -0.409 RESID 18 (R): N 119.630 119.630 119.233 0.397 RESID 18 (R): HA 4.507 4.507 4.808 -0.301 RESID 18 (R): C 177.434 177.434 175.477 1.957 RESID 18 (R): CA 57.111 57.111 55.444 1.667 RESID 18 (R): CB 30.895 30.895 30.888 0.007 RESID 18 (R): H 8.190 8.190 8.446 -0.256 RESID 19 (L): N 125.797 125.797 121.030 4.767 RESID 19 (L): CA 52.241 52.241 51.447 0.794 RESID 19 (L): CB 43.403 43.403 43.482 -0.079 RESID 19 (L): H 8.674 8.674 8.065 0.609 RESID 20 (P): HA 4.788 4.788 4.396 0.392 RESID 20 (P): C 177.352 177.352 176.400 0.952 RESID 20 (P): CA 63.146 63.146 63.143 0.003 RESID 20 (P): CB 29.492 29.492 31.912 -2.420 RESID 21 (V): N 119.308 119.308 118.483 0.825 RESID 21 (V): HA 4.138 4.138 4.580 -0.442 RESID 21 (V): CA 61.308 61.308 61.170 0.138 RESID 21 (V): CB 34.628 34.628 33.789 0.839 RESID 21 (V): H 7.850 7.850 7.968 -0.118 RESID 22 (S): N 121.709 121.709 116.973 4.736 RESID 22 (S): HA 4.589 4.589 4.546 0.043 RESID 22 (S): C 170.922 170.922 173.952 -3.030 RESID 22 (S): CA 59.316 59.316 59.523 -0.207 RESID 22 (S): CB 64.576 64.576 63.557 1.019 RESID 22 (S): H 8.671 8.671 8.615 0.056 RESID 23 (R): N 120.473 120.473 119.977 0.496 RESID 23 (R): HA 4.579 4.579 4.512 0.067 RESID 23 (R): C 171.215 171.215 173.638 -2.423 RESID 23 (R): CA 55.396 55.396 55.762 -0.366 RESID 23 (R): CB 32.391 32.391 32.122 0.269 RESID 23 (R): H 7.828 7.828 7.609 0.219 RESID 24 (I): N 120.563 120.563 124.265 -3.702 RESID 24 (I): HA 4.435 4.435 4.810 -0.375 RESID 24 (I): C 176.100 176.100 176.173 -0.073 RESID 24 (I): CA 62.503 62.503 59.225 3.278 RESID 24 (I): CB 39.509 39.509 37.171 2.338 RESID 24 (I): H 8.085 8.085 8.441 -0.356 RESID 25 (K): N 127.474 127.474 128.250 -0.776 RESID 25 (K): HA 4.771 4.771 4.593 0.178 RESID 25 (K): C 173.336 173.336 174.652 -1.316 RESID 25 (K): CA 55.120 55.120 53.998 1.122 RESID 25 (K): CB 35.825 35.825 34.944 0.881 RESID 25 (K): H 8.526 8.526 8.229 0.297 RESID 26 (T): N 114.644 114.644 111.848 2.796 RESID 26 (T): HA 5.512 5.512 5.423 0.089 RESID 26 (T): C 169.422 169.422 173.713 -4.291 RESID 26 (T): CA 60.264 60.264 59.838 0.426 RESID 26 (T): CB 72.098 72.098 70.283 1.815 RESID 26 (T): H 7.998 7.998 7.899 0.099 RESID 27 (Y): N 122.745 122.745 125.186 -2.441 RESID 27 (Y): HA 4.877 4.877 4.644 0.233 RESID 27 (Y): CA 57.331 57.331 56.991 0.340 RESID 27 (Y): CB 42.601 42.601 41.241 1.360 RESID 27 (Y): H 8.848 8.848 8.393 0.455 RESID 28 (T): N 117.167 117.167 115.595 1.572 RESID 28 (T): HA 5.005 5.005 5.485 -0.480 RESID 28 (T): C 169.027 169.027 174.068 -5.041 RESID 28 (T): CA 61.921 61.921 60.404 1.517 RESID 28 (T): CB 70.988 70.988 69.856 1.132 RESID 28 (T): H 8.532 8.532 8.442 0.090 RESID 29 (I): N 124.474 124.474 127.014 -2.540 RESID 29 (I): HA 4.352 4.352 4.358 -0.006 RESID 29 (I): C 171.747 171.747 175.227 -3.480 RESID 29 (I): CA 60.205 60.205 60.637 -0.432 RESID 29 (I): CB 42.025 42.025 39.905 2.120 RESID 29 (I): H 8.782 8.782 8.905 -0.123 RESID 30 (T): N 120.157 120.157 118.206 1.951 RESID 30 (T): HA 5.143 5.143 5.382 -0.239 RESID 30 (T): C 170.054 170.054 173.779 -3.725 RESID 30 (T): CA 60.664 60.664 59.916 0.748 RESID 30 (T): CB 71.397 71.397 69.420 1.977 RESID 30 (T): H 8.475 8.475 8.557 -0.082 RESID 31 (E): N 126.425 126.425 124.159 2.266 RESID 31 (E): HA 4.651 4.651 4.483 0.168 RESID 31 (E): C 176.004 176.004 176.161 -0.157 RESID 31 (E): CA 55.212 55.212 56.308 -1.096 RESID 31 (E): CB 31.637 31.637 30.379 1.258 RESID 31 (E): H 8.589 8.589 8.220 0.369 RESID 32 (G): N 116.534 116.534 113.874 2.660 RESID 32 (G): CA 47.692 47.692 44.897 2.795 RESID 32 (G): H 8.996 8.996 8.616 0.380 RESID 33 (S): HA 4.452 4.452 4.114 0.338 RESID 33 (S): C 173.267 173.267 172.884 0.383 RESID 33 (S): CA 59.715 59.715 58.842 0.873 RESID 33 (S): CB 59.715 59.715 63.091 -3.376 RESID 34 (L): N 116.305 116.305 119.339 -3.034 RESID 34 (L): HA 4.661 4.661 4.597 0.064 RESID 34 (L): C 173.314 173.314 174.386 -1.072 RESID 34 (L): CA 55.304 55.304 55.107 0.197 RESID 34 (L): CB 44.132 44.132 44.993 -0.861 RESID 34 (L): H 8.425 8.425 7.759 0.666 RESID 35 (R): N 127.474 127.474 124.284 3.190 RESID 35 (R): HA 5.191 5.191 5.515 -0.324 RESID 35 (R): C 175.720 175.720 174.416 1.304 RESID 35 (R): CA 55.304 55.304 54.343 0.961 RESID 35 (R): CB 32.808 32.808 33.782 -0.974 RESID 35 (R): H 8.560 8.560 8.591 -0.031 RESID 36 (C): N 122.335 122.335 121.669 0.666 RESID 36 (C): HA 5.849 5.849 5.656 0.193 RESID 36 (C): CA 55.839 55.839 57.332 -1.493 RESID 36 (C): CB 50.065 50.065 31.032 19.033 RESID 36 (C): H 9.179 9.179 9.026 0.153 RESID 37 (V): N 122.327 122.327 127.452 -5.125 RESID 37 (V): HA 4.753 4.753 5.152 -0.399 RESID 37 (V): CA 61.106 61.106 60.712 0.394 RESID 37 (V): CB 35.159 35.159 35.176 -0.017 RESID 37 (V): H 9.308 9.308 9.054 0.254 RESID 38 (I): N 126.295 126.295 125.675 0.620 RESID 38 (I): HA 4.848 4.848 5.228 -0.380 RESID 38 (I): CA 60.480 60.480 59.898 0.582 RESID 38 (I): CB 40.891 40.891 40.607 0.284 RESID 38 (I): H 9.014 9.014 8.639 0.375 RESID 39 (F): N 124.882 124.882 127.220 -2.338 RESID 39 (F): HA 5.307 5.307 5.216 0.091 RESID 39 (F): C 174.855 174.855 175.753 -0.898 RESID 39 (F): CA 56.498 56.498 56.450 0.048 RESID 39 (F): CB 41.507 41.507 40.003 1.504 RESID 39 (F): H 9.700 9.700 9.527 0.173 RESID 40 (I): N 124.722 124.722 126.771 -2.049 RESID 40 (I): HA 4.722 4.722 4.490 0.232 RESID 40 (I): C 173.603 173.603 175.527 -1.924 RESID 40 (I): CA 61.736 61.736 61.122 0.614 RESID 40 (I): CB 38.911 38.911 38.132 0.779 RESID 40 (I): H 9.313 9.313 8.642 0.671 RESID 41 (T): N 116.571 116.571 119.966 -3.395 RESID 41 (T): HA 4.988 4.988 4.784 0.204 RESID 41 (T): C 171.363 171.363 175.038 -3.675 RESID 41 (T): CA 59.776 59.776 59.867 -0.091 RESID 41 (T): CB 72.930 72.930 71.258 1.672 RESID 41 (T): H 8.593 8.593 9.226 -0.633 RESID 42 (K): N 116.228 116.228 118.240 -2.012 RESID 42 (K): HA 4.407 4.407 4.592 -0.185 RESID 42 (K): CA 59.500 59.500 57.461 2.039 RESID 42 (K): CB 33.333 33.333 31.886 1.448 RESID 42 (K): H 8.597 8.597 8.734 -0.137 RESID 43 (R): N 113.916 113.916 117.577 -3.661 RESID 43 (R): HA 4.651 4.651 4.800 -0.149 RESID 43 (R): C 176.160 176.160 175.164 0.996 RESID 43 (R): CA 55.212 55.212 55.547 -0.335 RESID 43 (R): CB 31.550 31.550 32.484 -0.934 RESID 43 (R): H 7.753 7.753 7.530 0.223 RESID 44 (G): N 107.712 107.712 106.610 1.102 RESID 44 (G): C 163.798 163.798 172.064 -8.266 RESID 44 (G): CA 46.122 46.122 45.306 0.816 RESID 44 (G): H 7.498 7.498 7.503 -0.005 RESID 45 (L): N 120.948 120.948 119.523 1.425 RESID 45 (L): HA 5.531 5.531 5.540 -0.009 RESID 45 (L): C 175.801 175.801 174.991 0.810 RESID 45 (L): CA 54.201 54.201 53.957 0.244 RESID 45 (L): CB 47.446 47.446 47.301 0.145 RESID 45 (L): H 8.374 8.374 8.703 -0.329 RESID 46 (K): N 124.968 124.968 122.410 2.558 RESID 46 (K): HA 5.333 5.333 5.083 0.250 RESID 46 (K): C 171.169 171.169 174.429 -3.260 RESID 46 (K): CA 55.855 55.855 55.262 0.593 RESID 46 (K): CB 36.746 36.746 35.582 1.164 RESID 46 (K): H 9.115 9.115 9.032 0.083 RESID 47 (V): N 126.006 126.006 127.090 -1.084 RESID 47 (V): HA 5.253 5.253 5.069 0.184 RESID 47 (V): C 173.892 173.892 173.164 0.728 RESID 47 (V): CA 60.940 60.940 60.020 0.920 RESID 47 (V): CB 34.851 34.851 34.767 0.084 RESID 47 (V): H 9.221 9.221 9.272 -0.051 RESID 48 (C): N 123.279 123.279 128.836 -5.557 RESID 48 (C): HA 6.040 6.040 4.995 1.045 RESID 48 (C): C 172.554 172.554 173.968 -1.414 RESID 48 (C): CA 55.181 55.181 58.016 -2.835 RESID 48 (C): CB 48.662 48.662 27.511 21.151 RESID 48 (C): H 9.201 9.201 9.142 0.059 RESID 49 (C): N 119.872 119.872 128.054 -8.182 RESID 49 (C): HA 5.679 5.679 4.939 0.740 RESID 49 (C): CA 56.214 56.214 59.270 -3.056 RESID 49 (C): CB 48.015 48.015 27.748 20.267 RESID 49 (C): H 9.117 9.117 8.902 0.215 RESID 50 (D): N 123.093 123.093 125.307 -2.214 RESID 50 (D): HA 5.162 5.162 5.154 0.008 RESID 50 (D): CA 52.869 52.869 51.285 1.585 RESID 50 (D): CB 42.838 42.838 42.815 0.023 RESID 50 (D): H 8.837 8.837 9.225 -0.388 RESID 51 (P): HA 4.725 4.725 4.600 0.125 RESID 51 (P): C 178.489 178.489 176.764 1.725 RESID 51 (P): CA 63.575 63.575 63.840 -0.265 RESID 51 (P): CB 32.550 32.550 32.612 -0.062 RESID 52 (Q): N 120.594 120.594 113.885 6.709 RESID 52 (Q): HA 4.368 4.368 4.151 0.217 RESID 52 (Q): C 175.779 175.779 177.042 -1.263 RESID 52 (Q): CA 56.155 56.155 56.820 -0.665 RESID 52 (Q): CB 30.069 30.069 26.527 3.542 RESID 52 (Q): H 8.504 8.504 8.451 0.053 RESID 53 (A): N 124.936 124.936 121.083 3.853 RESID 53 (A): HA 4.342 4.342 4.098 0.244 RESID 53 (A): CA 53.214 53.214 55.123 -1.909 RESID 53 (A): CB 19.978 19.978 19.005 0.974 RESID 53 (A): H 8.290 8.290 8.101 0.189 RESID 54 (T): N 112.200 112.200 106.483 5.717 RESID 54 (T): HA 4.318 4.318 4.227 0.091 RESID 54 (T): CA 62.594 62.594 60.826 1.768 RESID 54 (T): CB 70.341 70.341 68.473 1.868 RESID 54 (T): H 8.011 8.011 8.124 -0.113 RESID 55 (W): N 122.937 122.937 120.988 1.949 RESID 55 (W): HA 4.803 4.803 4.852 -0.049 RESID 55 (W): C 176.602 176.602 175.296 1.306 RESID 55 (W): CA 57.651 57.651 56.238 1.413 RESID 55 (W): CB 30.105 30.105 30.351 -0.246 RESID 55 (W): H 7.979 7.979 7.402 0.577 RESID 56 (V): N 121.829 121.829 121.742 0.087 RESID 56 (V): HA 4.031 4.031 4.047 -0.016 RESID 56 (V): C 175.779 175.779 175.839 -0.060 RESID 56 (V): CA 63.060 63.060 63.004 0.056 RESID 56 (V): CB 33.012 33.012 31.734 1.278 RESID 56 (V): H 7.817 7.817 7.971 -0.154 RESID 57 (R): N 123.817 123.817 128.587 -4.770 RESID 57 (R): HA 4.305 4.305 4.667 -0.362 RESID 57 (R): C 176.484 176.484 175.749 0.735 RESID 57 (R): CA 56.741 56.741 54.886 1.855 RESID 57 (R): CB 31.502 31.502 31.647 -0.145 RESID 57 (R): H 8.087 8.087 8.205 -0.118 RESID 58 (D): N 121.452 121.452 120.125 1.327 RESID 58 (D): HA 4.717 4.717 4.588 0.129 RESID 58 (D): C 177.508 177.508 177.448 0.060 RESID 58 (D): CA 54.966 54.966 56.491 -1.525 RESID 58 (D): CB 42.021 42.021 40.962 1.059 RESID 58 (D): H 8.240 8.240 8.441 -0.201 RESID 59 (V): N 120.104 120.104 120.474 -0.370 RESID 59 (V): HA 4.167 4.167 4.014 0.153 RESID 59 (V): C 177.636 177.636 175.484 2.152 RESID 59 (V): CA 63.146 63.146 62.597 0.548 RESID 59 (V): CB 33.377 33.377 29.618 3.759 RESID 59 (V): H 8.059 8.059 8.159 -0.100 RESID 60 (V): N 123.394 123.394 122.205 1.189 RESID 60 (V): HA 4.143 4.143 4.355 -0.212 RESID 60 (V): C 177.956 177.956 176.293 1.663 RESID 60 (V): CA 63.452 63.452 62.166 1.286 RESID 60 (V): CB 33.012 33.012 34.397 -1.385 RESID 60 (V): H 8.115 8.115 8.142 -0.027 RESID 61 (R): N 124.402 124.402 123.956 0.446 RESID 61 (R): HA 4.633 4.633 4.514 0.119 RESID 61 (R): C 177.786 177.786 174.985 2.801 RESID 61 (R): CA 56.713 56.713 55.109 1.604 RESID 61 (R): CB 31.306 31.306 28.286 3.020 RESID 61 (R): H 8.350 8.350 7.835 0.515 RESID 62 (S): N 121.629 121.629 116.431 5.198 RESID 62 (S): HA 4.579 4.579 4.604 -0.025 RESID 62 (S): C 177.687 177.687 172.717 4.970 RESID 62 (S): CA 56.270 56.270 58.943 -2.673 RESID 62 (S): CB 70.537 70.537 64.383 6.154 RESID 62 (S): H 8.253 8.253 8.000 0.253 RESID 63 (M): N 121.452 121.452 123.915 -2.463 RESID 63 (M): HA 4.706 4.706 4.794 -0.088 RESID 63 (M): C 177.252 177.252 175.067 2.185 RESID 63 (M): CA 54.861 54.861 54.715 0.146 RESID 63 (M): CB 31.514 31.514 34.451 -2.937 RESID 63 (M): H 8.245 8.245 8.270 -0.025 RESID 64 (D): N 120.811 120.811 124.872 -4.061 RESID 64 (D): C 177.786 177.786 175.372 2.414 RESID 64 (D): CA 56.468 56.468 53.689 2.779 RESID 64 (D): CB 33.377 33.377 42.744 -9.367 RESID 64 (D): H 8.251 8.251 8.574 -0.323 RESID 65 (R): N 120.563 120.563 120.700 -0.137 RESID 65 (R): HA 4.469 4.469 5.221 -0.752 RESID 65 (R): C 179.397 179.397 176.508 2.889 RESID 65 (R): CA 57.080 57.080 55.283 1.796 RESID 65 (R): CB 33.510 33.510 31.907 1.603 RESID 65 (R): H 8.145 8.145 8.445 -0.300 N HA C CA CB H RESID 3 (S): 4.134 ----- -2.085 5.810 -2.489 0.479 RESID 4 (E): -4.734 ----- 2.712 0.736 1.550 -0.737 RESID 5 (V): -6.836 0.187 ----- -1.190 0.342 -0.850 RESID 6 (S): 7.646 -0.029 ----- 0.899 0.577 0.342 RESID 7 (D): 1.920 -0.101 2.484 0.838 -0.060 0.523 RESID 8 (K): -0.096 -0.432 2.926 0.921 -4.302 -0.580 RESID 9 (R): -3.084 0.240 2.829 0.455 2.057 -0.355 RESID 10 (T): -5.320 0.052 ----- -3.287 -5.171 0.304 RESID 11 (C): -0.891 1.536 -4.129 -2.177 14.441 -0.542 RESID 12 (V): -2.393 0.051 ----- 0.344 0.720 -0.046 RESID 13 (S): -1.644 0.239 ----- 1.107 2.362 0.128 RESID 14 (L): -1.347 0.099 0.436 1.109 1.235 -0.187 RESID 15 (T): 4.452 0.039 -2.751 1.499 1.057 0.096 RESID 16 (T): -2.609 0.214 ----- -0.374 1.043 -0.085 RESID 17 (Q): -2.634 0.597 ----- -0.501 1.001 -0.409 RESID 18 (R): 0.397 -0.301 1.957 1.667 0.007 -0.256 RESID 19 (L): 4.767 ----- ----- 0.794 -0.079 0.609 RESID 20 (P): ----- 0.392 0.952 0.003 -2.420 ----- RESID 21 (V): 0.825 -0.442 ----- 0.138 0.839 -0.118 RESID 22 (S): 4.736 0.043 -3.030 -0.207 1.019 0.056 RESID 23 (R): 0.496 0.067 -2.423 -0.366 0.269 0.219 RESID 24 (I): -3.702 -0.375 -0.073 3.278 2.338 -0.356 RESID 25 (K): -0.776 0.178 -1.316 1.122 0.881 0.297 RESID 26 (T): 2.796 0.089 -4.291 0.426 1.815 0.099 RESID 27 (Y): -2.441 0.233 ----- 0.340 1.360 0.455 RESID 28 (T): 1.572 -0.480 -5.041 1.517 1.132 0.090 RESID 29 (I): -2.540 -0.006 -3.480 -0.432 2.120 -0.123 RESID 30 (T): 1.951 -0.239 -3.725 0.748 1.977 -0.082 RESID 31 (E): 2.266 0.168 -0.157 -1.096 1.258 0.369 RESID 32 (G): 2.660 ----- ----- 2.795 ----- 0.380 RESID 33 (S): ----- 0.338 0.383 0.873 -3.376 ----- RESID 34 (L): -3.034 0.064 -1.072 0.197 -0.861 0.666 RESID 35 (R): 3.190 -0.324 1.304 0.961 -0.974 -0.031 RESID 36 (C): 0.666 0.193 ----- -1.493 19.033 0.153 RESID 37 (V): -5.125 -0.399 ----- 0.394 -0.017 0.254 RESID 38 (I): 0.620 -0.380 ----- 0.582 0.284 0.375 RESID 39 (F): -2.338 0.091 -0.898 0.048 1.504 0.173 RESID 40 (I): -2.049 0.232 -1.924 0.614 0.779 0.671 RESID 41 (T): -3.395 0.204 -3.675 -0.091 1.672 -0.633 RESID 42 (K): -2.012 -0.185 ----- 2.039 1.448 -0.137 RESID 43 (R): -3.661 -0.149 0.996 -0.335 -0.934 0.223 RESID 44 (G): 1.102 ----- -8.266 0.816 ----- -0.005 RESID 45 (L): 1.425 -0.009 0.810 0.244 0.145 -0.329 RESID 46 (K): 2.558 0.250 -3.260 0.593 1.164 0.083 RESID 47 (V): -1.084 0.184 0.728 0.920 0.084 -0.051 RESID 48 (C): -5.557 1.045 -1.414 -2.835 21.151 0.059 RESID 49 (C): -8.182 0.740 ----- -3.056 20.267 0.215 RESID 50 (D): -2.214 0.008 ----- 1.585 0.023 -0.388 RESID 51 (P): ----- 0.125 1.725 -0.265 -0.062 ----- RESID 52 (Q): 6.709 0.217 -1.263 -0.665 3.542 0.053 RESID 53 (A): 3.853 0.244 ----- -1.909 0.974 0.189 RESID 54 (T): 5.717 0.091 ----- 1.768 1.868 -0.113 RESID 55 (W): 1.949 -0.049 1.306 1.413 -0.246 0.577 RESID 56 (V): 0.087 -0.016 -0.060 0.056 1.278 -0.154 RESID 57 (R): -4.770 -0.362 0.735 1.855 -0.145 -0.118 RESID 58 (D): 1.327 0.129 0.060 -1.525 1.059 -0.201 RESID 59 (V): -0.370 0.153 2.152 0.548 3.759 -0.100 RESID 60 (V): 1.189 -0.212 1.663 1.286 -1.385 -0.027 RESID 61 (R): 0.446 0.119 2.801 1.604 3.020 0.515 RESID 62 (S): 5.198 -0.025 4.970 -2.673 6.154 0.253 RESID 63 (M): -2.463 -0.088 2.185 0.146 -2.937 -0.025 RESID 64 (D): -4.061 ----- 2.414 2.779 -9.367 -0.323 RESID 65 (R): -0.137 -0.752 2.889 1.796 1.603 -0.300 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 60 Average Difference: 0.247 +/- 3.438 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 61 Average Difference: -0.082 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 2.706 ppm Count: 45 Average Difference: 0.220 +/- 2.728 ppm DATA CS_STAT_INFO CA RMS: 1.855 ppm Count: 64 Average Difference: -0.519 +/- 1.795 ppm DATA CS_STAT_INFO CB RMS: 5.331 ppm Count: 61 Average Difference: -1.597 +/- 5.129 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 60 Average Difference: -0.021 +/- 0.348 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 173.081 3.252 RESID 2 (G): CA 52.881 52.881 44.464 8.417 RESID 3 (S): N 119.606 119.606 117.800 1.806 RESID 3 (S): C 171.619 171.619 173.733 -2.114 RESID 3 (S): CA 62.684 62.684 58.704 3.980 RESID 3 (S): CB 62.684 62.684 63.347 -0.663 RESID 3 (S): H 8.031 8.031 8.415 -0.384 RESID 4 (E): N 122.937 122.937 125.975 -3.038 RESID 4 (E): C 178.452 178.452 175.622 2.830 RESID 4 (E): CA 57.387 57.387 56.582 0.805 RESID 4 (E): CB 30.575 30.575 31.313 -0.738 RESID 4 (E): H 7.979 7.979 8.548 -0.569 RESID 5 (V): N 120.522 120.522 125.367 -4.845 RESID 5 (V): HA 4.269 4.269 4.176 0.093 RESID 5 (V): CA 62.840 62.840 62.891 -0.051 RESID 5 (V): CB 33.194 33.194 32.068 1.126 RESID 5 (V): H 8.185 8.185 8.421 -0.236 RESID 6 (S): N 119.109 119.109 114.010 5.099 RESID 6 (S): HA 4.560 4.560 4.262 0.298 RESID 6 (S): CA 58.826 58.826 58.687 0.139 RESID 6 (S): CB 64.865 64.865 63.396 1.469 RESID 6 (S): H 8.340 8.340 7.803 0.537 RESID 7 (D): N 122.786 122.786 122.101 0.685 RESID 7 (D): HA 4.706 4.706 4.783 -0.077 RESID 7 (D): C 177.572 177.572 175.245 2.327 RESID 7 (D): CA 54.936 54.936 54.132 0.804 RESID 7 (D): CB 41.984 41.984 40.999 0.985 RESID 7 (D): H 8.347 8.347 8.390 -0.043 RESID 8 (K): N 119.939 119.939 122.309 -2.370 RESID 8 (K): HA 4.407 4.407 4.600 -0.193 RESID 8 (K): C 178.323 178.323 176.136 2.187 RESID 8 (K): CA 56.844 56.844 55.306 1.538 RESID 8 (K): CB 31.076 31.076 34.824 -3.748 RESID 8 (K): H 8.060 8.060 8.339 -0.279 RESID 9 (R): N 121.813 121.813 127.696 -5.883 RESID 9 (R): HA 4.469 4.469 4.490 -0.021 RESID 9 (R): C 178.148 178.148 175.490 2.658 RESID 9 (R): CA 56.779 56.779 55.769 1.010 RESID 9 (R): CB 31.062 31.062 29.368 1.694 RESID 9 (R): H 8.352 8.352 8.674 -0.322 RESID 10 (T): N 116.680 116.680 120.516 -3.836 RESID 10 (T): HA 4.487 4.487 4.563 -0.076 RESID 10 (T): CA 59.286 59.286 62.103 -2.817 RESID 10 (T): CB 64.412 64.412 70.670 -6.258 RESID 10 (T): H 8.263 8.263 7.749 0.514 RESID 11 (C): N 124.443 124.443 124.677 -0.234 RESID 11 (C): HA 6.292 6.292 4.736 1.556 RESID 11 (C): C 169.873 169.873 173.934 -4.061 RESID 11 (C): CA 55.610 55.610 57.924 -2.314 RESID 11 (C): CB 44.241 44.241 30.338 13.903 RESID 11 (C): H 8.166 8.166 8.773 -0.607 RESID 12 (V): N 118.379 118.379 121.171 -2.792 RESID 12 (V): HA 4.713 4.713 4.657 0.056 RESID 12 (V): CA 60.970 60.970 60.811 0.159 RESID 12 (V): CB 35.720 35.720 33.494 2.226 RESID 12 (V): H 9.190 9.190 8.996 0.194 RESID 13 (S): N 118.231 118.231 120.763 -2.532 RESID 13 (S): HA 5.457 5.457 5.156 0.301 RESID 13 (S): CA 57.815 57.815 57.075 0.740 RESID 13 (S): CB 66.744 66.744 65.837 0.907 RESID 13 (S): H 8.477 8.477 8.330 0.147 RESID 14 (L): N 125.590 125.590 123.804 1.786 RESID 14 (L): HA 4.816 4.816 4.837 -0.021 RESID 14 (L): C 176.497 176.497 175.534 0.963 RESID 14 (L): CA 55.068 55.068 54.361 0.707 RESID 14 (L): CB 45.750 45.750 46.132 -0.382 RESID 14 (L): H 9.031 9.031 9.091 -0.060 RESID 15 (T): N 121.083 121.083 117.392 3.691 RESID 15 (T): HA 4.870 4.870 4.759 0.111 RESID 15 (T): C 171.445 171.445 173.484 -2.039 RESID 15 (T): CA 62.607 62.607 61.803 0.804 RESID 15 (T): CB 70.127 70.127 70.022 0.105 RESID 15 (T): H 8.684 8.684 8.462 0.222 RESID 16 (T): N 117.142 117.142 117.542 -0.400 RESID 16 (T): HA 4.724 4.724 4.578 0.146 RESID 16 (T): CA 61.091 61.091 59.996 1.095 RESID 16 (T): CB 71.260 71.260 69.845 1.415 RESID 16 (T): H 8.114 8.114 8.555 -0.441 RESID 17 (Q): N 119.423 119.423 121.734 -2.311 RESID 17 (Q): HA 4.497 4.497 4.135 0.362 RESID 17 (Q): CA 56.561 56.561 56.840 -0.279 RESID 17 (Q): CB 29.844 29.844 29.373 0.470 RESID 17 (Q): H 8.260 8.260 8.512 -0.252 RESID 18 (R): N 119.630 119.630 124.366 -4.736 RESID 18 (R): HA 4.507 4.507 4.231 0.276 RESID 18 (R): C 177.434 177.434 175.938 1.496 RESID 18 (R): CA 57.111 57.111 56.444 0.667 RESID 18 (R): CB 30.895 30.895 29.377 1.518 RESID 18 (R): H 8.190 8.190 8.518 -0.328 RESID 19 (L): N 125.797 125.797 128.218 -2.421 RESID 19 (L): CA 52.241 52.241 50.928 1.313 RESID 19 (L): CB 43.403 43.403 44.497 -1.094 RESID 19 (L): H 8.674 8.674 8.233 0.441 RESID 20 (P): HA 4.788 4.788 4.532 0.256 RESID 20 (P): C 177.352 177.352 175.646 1.706 RESID 20 (P): CA 63.146 63.146 63.549 -0.403 RESID 20 (P): CB 29.492 29.492 31.853 -2.361 RESID 21 (V): N 119.308 119.308 117.841 1.467 RESID 21 (V): HA 4.138 4.138 4.532 -0.394 RESID 21 (V): CA 61.308 61.308 59.903 1.405 RESID 21 (V): CB 34.628 34.628 34.985 -0.357 RESID 21 (V): H 7.850 7.850 7.855 -0.005 RESID 22 (S): N 121.709 121.709 121.242 0.467 RESID 22 (S): HA 4.589 4.589 4.667 -0.078 RESID 22 (S): C 170.922 170.922 173.447 -2.525 RESID 22 (S): CA 59.316 59.316 58.061 1.255 RESID 22 (S): CB 64.576 64.576 62.266 2.310 RESID 22 (S): H 8.671 8.671 8.753 -0.082 RESID 23 (R): N 120.473 120.473 122.264 -1.791 RESID 23 (R): HA 4.579 4.579 4.023 0.556 RESID 23 (R): C 171.215 171.215 174.407 -3.192 RESID 23 (R): CA 55.396 55.396 56.786 -1.390 RESID 23 (R): CB 32.391 32.391 30.229 2.162 RESID 23 (R): H 7.828 7.828 7.888 -0.060 RESID 24 (I): N 120.563 120.563 120.810 -0.247 RESID 24 (I): HA 4.435 4.435 4.639 -0.204 RESID 24 (I): C 176.100 176.100 176.771 -0.671 RESID 24 (I): CA 62.503 62.503 59.931 2.572 RESID 24 (I): CB 39.509 39.509 37.289 2.220 RESID 24 (I): H 8.085 8.085 8.224 -0.139 RESID 25 (K): N 127.474 127.474 127.412 0.062 RESID 25 (K): HA 4.771 4.771 4.737 0.034 RESID 25 (K): C 173.336 173.336 174.809 -1.473 RESID 25 (K): CA 55.120 55.120 54.726 0.394 RESID 25 (K): CB 35.825 35.825 35.723 0.102 RESID 25 (K): H 8.526 8.526 8.121 0.405 RESID 26 (T): N 114.644 114.644 112.830 1.814 RESID 26 (T): HA 5.512 5.512 5.360 0.152 RESID 26 (T): C 169.422 169.422 174.016 -4.594 RESID 26 (T): CA 60.264 60.264 59.888 0.376 RESID 26 (T): CB 72.098 72.098 70.570 1.528 RESID 26 (T): H 7.998 7.998 8.118 -0.120 RESID 27 (Y): N 122.745 122.745 125.450 -2.705 RESID 27 (Y): HA 4.877 4.877 4.636 0.241 RESID 27 (Y): CA 57.331 57.331 57.325 0.006 RESID 27 (Y): CB 42.601 42.601 41.570 1.031 RESID 27 (Y): H 8.848 8.848 8.596 0.252 RESID 28 (T): N 117.167 117.167 119.091 -1.924 RESID 28 (T): HA 5.005 5.005 5.474 -0.469 RESID 28 (T): C 169.027 169.027 173.746 -4.719 RESID 28 (T): CA 61.921 61.921 61.163 0.758 RESID 28 (T): CB 70.988 70.988 70.231 0.757 RESID 28 (T): H 8.532 8.532 8.390 0.142 RESID 29 (I): N 124.474 124.474 127.930 -3.456 RESID 29 (I): HA 4.352 4.352 4.385 -0.033 RESID 29 (I): C 171.747 171.747 175.199 -3.452 RESID 29 (I): CA 60.205 60.205 60.203 0.002 RESID 29 (I): CB 42.025 42.025 40.318 1.707 RESID 29 (I): H 8.782 8.782 9.139 -0.357 RESID 30 (T): N 120.157 120.157 117.962 2.195 RESID 30 (T): HA 5.143 5.143 5.120 0.023 RESID 30 (T): C 170.054 170.054 174.050 -3.996 RESID 30 (T): CA 60.664 60.664 60.395 0.269 RESID 30 (T): CB 71.397 71.397 69.301 2.096 RESID 30 (T): H 8.475 8.475 8.478 -0.003 RESID 31 (E): N 126.425 126.425 126.549 -0.124 RESID 31 (E): HA 4.651 4.651 4.526 0.125 RESID 31 (E): C 176.004 176.004 176.816 -0.812 RESID 31 (E): CA 55.212 55.212 55.386 -0.173 RESID 31 (E): CB 31.637 31.637 30.252 1.385 RESID 31 (E): H 8.589 8.589 8.649 -0.060 RESID 32 (G): N 116.534 116.534 116.256 0.278 RESID 32 (G): CA 47.692 47.692 46.769 0.923 RESID 32 (G): H 8.996 8.996 8.827 0.169 RESID 33 (S): HA 4.452 4.452 4.726 -0.274 RESID 33 (S): C 173.267 173.267 173.119 0.148 RESID 33 (S): CA 59.715 59.715 57.957 1.758 RESID 33 (S): CB 59.715 59.715 64.379 -4.663 RESID 34 (L): N 116.305 116.305 124.026 -7.721 RESID 34 (L): HA 4.661 4.661 4.836 -0.175 RESID 34 (L): C 173.314 173.314 174.585 -1.271 RESID 34 (L): CA 55.304 55.304 53.859 1.445 RESID 34 (L): CB 44.132 44.132 44.103 0.029 RESID 34 (L): H 8.425 8.425 8.077 0.348 RESID 35 (R): N 127.474 127.474 125.069 2.405 RESID 35 (R): HA 5.191 5.191 5.456 -0.265 RESID 35 (R): C 175.720 175.720 174.616 1.104 RESID 35 (R): CA 55.304 55.304 54.335 0.969 RESID 35 (R): CB 32.808 32.808 33.322 -0.514 RESID 35 (R): H 8.560 8.560 9.156 -0.596 RESID 36 (C): N 122.335 122.335 121.554 0.781 RESID 36 (C): HA 5.849 5.849 5.526 0.323 RESID 36 (C): CA 55.839 55.839 57.344 -1.505 RESID 36 (C): CB 50.065 50.065 30.767 19.298 RESID 36 (C): H 9.179 9.179 9.028 0.151 RESID 37 (V): N 122.327 122.327 128.153 -5.826 RESID 37 (V): HA 4.753 4.753 5.359 -0.606 RESID 37 (V): CA 61.106 61.106 60.515 0.591 RESID 37 (V): CB 35.159 35.159 34.844 0.315 RESID 37 (V): H 9.308 9.308 9.203 0.105 RESID 38 (I): N 126.295 126.295 127.132 -0.837 RESID 38 (I): HA 4.848 4.848 5.182 -0.334 RESID 38 (I): CA 60.480 60.480 59.869 0.611 RESID 38 (I): CB 40.891 40.891 39.858 1.033 RESID 38 (I): H 9.014 9.014 8.970 0.044 RESID 39 (F): N 124.882 124.882 127.605 -2.723 RESID 39 (F): HA 5.307 5.307 5.356 -0.049 RESID 39 (F): C 174.855 174.855 175.750 -0.895 RESID 39 (F): CA 56.498 56.498 56.422 0.076 RESID 39 (F): CB 41.507 41.507 40.047 1.460 RESID 39 (F): H 9.700 9.700 9.529 0.171 RESID 40 (I): N 124.722 124.722 126.558 -1.836 RESID 40 (I): HA 4.722 4.722 4.463 0.259 RESID 40 (I): C 173.603 173.603 175.187 -1.584 RESID 40 (I): CA 61.736 61.736 61.076 0.660 RESID 40 (I): CB 38.911 38.911 38.278 0.633 RESID 40 (I): H 9.313 9.313 9.025 0.288 RESID 41 (T): N 116.571 116.571 118.193 -1.622 RESID 41 (T): HA 4.988 4.988 4.900 0.088 RESID 41 (T): C 171.363 171.363 175.015 -3.652 RESID 41 (T): CA 59.776 59.776 59.731 0.045 RESID 41 (T): CB 72.930 72.930 72.125 0.805 RESID 41 (T): H 8.593 8.593 8.963 -0.370 RESID 42 (K): N 116.228 116.228 121.930 -5.702 RESID 42 (K): HA 4.407 4.407 4.489 -0.082 RESID 42 (K): CA 59.500 59.500 57.728 1.772 RESID 42 (K): CB 33.333 33.333 31.238 2.095 RESID 42 (K): H 8.597 8.597 8.844 -0.247 RESID 43 (R): N 113.916 113.916 116.564 -2.648 RESID 43 (R): HA 4.651 4.651 4.531 0.120 RESID 43 (R): C 176.160 176.160 175.561 0.599 RESID 43 (R): CA 55.212 55.212 56.155 -0.943 RESID 43 (R): CB 31.550 31.550 32.705 -1.155 RESID 43 (R): H 7.753 7.753 7.442 0.311 RESID 44 (G): N 107.712 107.712 105.459 2.253 RESID 44 (G): C 163.798 163.798 171.961 -8.163 RESID 44 (G): CA 46.122 46.122 45.557 0.565 RESID 44 (G): H 7.498 7.498 7.633 -0.135 RESID 45 (L): N 120.948 120.948 120.208 0.740 RESID 45 (L): HA 5.531 5.531 5.331 0.200 RESID 45 (L): C 175.801 175.801 174.851 0.950 RESID 45 (L): CA 54.201 54.201 53.682 0.519 RESID 45 (L): CB 47.446 47.446 47.040 0.406 RESID 45 (L): H 8.374 8.374 8.883 -0.509 RESID 46 (K): N 124.968 124.968 123.463 1.505 RESID 46 (K): HA 5.333 5.333 4.966 0.367 RESID 46 (K): C 171.169 171.169 174.156 -2.987 RESID 46 (K): CA 55.855 55.855 55.383 0.472 RESID 46 (K): CB 36.746 36.746 36.323 0.423 RESID 46 (K): H 9.115 9.115 8.968 0.147 RESID 47 (V): N 126.006 126.006 126.850 -0.844 RESID 47 (V): HA 5.253 5.253 5.127 0.126 RESID 47 (V): C 173.892 173.892 173.127 0.765 RESID 47 (V): CA 60.940 60.940 59.923 1.017 RESID 47 (V): CB 34.851 34.851 34.805 0.046 RESID 47 (V): H 9.221 9.221 9.066 0.155 RESID 48 (C): N 123.279 123.279 128.653 -5.374 RESID 48 (C): HA 6.040 6.040 5.019 1.021 RESID 48 (C): C 172.554 172.554 173.785 -1.231 RESID 48 (C): CA 55.181 55.181 58.123 -2.942 RESID 48 (C): CB 48.662 48.662 28.205 20.457 RESID 48 (C): H 9.201 9.201 9.242 -0.041 RESID 49 (C): N 119.872 119.872 128.478 -8.606 RESID 49 (C): HA 5.679 5.679 5.199 0.480 RESID 49 (C): CA 56.214 56.214 58.582 -2.368 RESID 49 (C): CB 48.015 48.015 28.103 19.912 RESID 49 (C): H 9.117 9.117 9.040 0.077 RESID 50 (D): N 123.093 123.093 123.958 -0.865 RESID 50 (D): HA 5.162 5.162 5.220 -0.058 RESID 50 (D): CA 52.869 52.869 51.481 1.388 RESID 50 (D): CB 42.838 42.838 44.549 -1.711 RESID 50 (D): H 8.837 8.837 9.253 -0.416 RESID 51 (P): HA 4.725 4.725 4.702 0.023 RESID 51 (P): C 178.489 178.489 176.146 2.343 RESID 51 (P): CA 63.575 63.575 62.896 0.679 RESID 51 (P): CB 32.550 32.550 30.387 2.163 RESID 52 (Q): N 120.594 120.594 113.008 7.586 RESID 52 (Q): HA 4.368 4.368 4.038 0.330 RESID 52 (Q): C 175.779 175.779 174.869 0.910 RESID 52 (Q): CA 56.155 56.155 56.962 -0.807 RESID 52 (Q): CB 30.069 30.069 25.620 4.449 RESID 52 (Q): H 8.504 8.504 8.190 0.314 RESID 53 (A): N 124.936 124.936 119.567 5.369 RESID 53 (A): HA 4.342 4.342 4.658 -0.316 RESID 53 (A): CA 53.214 53.214 53.104 0.110 RESID 53 (A): CB 19.978 19.978 20.820 -0.842 RESID 53 (A): H 8.290 8.290 9.272 -0.982 RESID 54 (T): N 112.200 112.200 113.286 -1.086 RESID 54 (T): HA 4.318 4.318 4.272 0.046 RESID 54 (T): CA 62.594 62.594 64.169 -1.575 RESID 54 (T): CB 70.341 70.341 69.729 0.612 RESID 54 (T): H 8.011 8.011 8.433 -0.422 RESID 55 (W): N 122.937 122.937 121.425 1.512 RESID 55 (W): HA 4.803 4.803 4.569 0.234 RESID 55 (W): C 176.602 176.602 175.733 0.869 RESID 55 (W): CA 57.651 57.651 58.684 -1.033 RESID 55 (W): CB 30.105 30.105 30.265 -0.160 RESID 55 (W): H 7.979 7.979 8.004 -0.025 RESID 56 (V): N 121.829 121.829 115.885 5.944 RESID 56 (V): HA 4.031 4.031 4.284 -0.253 RESID 56 (V): C 175.779 175.779 173.755 2.024 RESID 56 (V): CA 63.060 63.060 61.557 1.502 RESID 56 (V): CB 33.012 33.012 33.826 -0.814 RESID 56 (V): H 7.817 7.817 7.617 0.200 RESID 57 (R): N 123.817 123.817 125.999 -2.182 RESID 57 (R): HA 4.305 4.305 4.497 -0.192 RESID 57 (R): C 176.484 176.484 174.634 1.850 RESID 57 (R): CA 56.741 56.741 56.202 0.539 RESID 57 (R): CB 31.502 31.502 31.843 -0.341 RESID 57 (R): H 8.087 8.087 8.518 -0.431 RESID 58 (D): N 121.452 121.452 117.005 4.447 RESID 58 (D): HA 4.717 4.717 4.699 0.018 RESID 58 (D): C 177.508 177.508 174.279 3.229 RESID 58 (D): CA 54.966 54.966 54.009 0.957 RESID 58 (D): CB 42.021 42.021 41.703 0.318 RESID 58 (D): H 8.240 8.240 7.746 0.494 RESID 59 (V): N 120.104 120.104 120.885 -0.781 RESID 59 (V): HA 4.167 4.167 4.134 0.033 RESID 59 (V): C 177.636 177.636 174.555 3.081 RESID 59 (V): CA 63.146 63.146 62.871 0.275 RESID 59 (V): CB 33.377 33.377 32.793 0.584 RESID 59 (V): H 8.059 8.059 8.062 -0.003 RESID 60 (V): N 123.394 123.394 124.436 -1.042 RESID 60 (V): HA 4.143 4.143 4.267 -0.124 RESID 60 (V): C 177.956 177.956 174.629 3.327 RESID 60 (V): CA 63.452 63.452 62.339 1.113 RESID 60 (V): CB 33.012 33.012 31.042 1.970 RESID 60 (V): H 8.115 8.115 7.952 0.163 RESID 61 (R): N 124.402 124.402 128.379 -3.977 RESID 61 (R): HA 4.633 4.633 4.699 -0.066 RESID 61 (R): C 177.786 177.786 175.486 2.300 RESID 61 (R): CA 56.713 56.713 55.623 1.090 RESID 61 (R): CB 31.306 31.306 31.378 -0.072 RESID 61 (R): H 8.350 8.350 8.378 -0.028 RESID 62 (S): N 121.629 121.629 118.997 2.632 RESID 62 (S): HA 4.579 4.579 4.615 -0.036 RESID 62 (S): C 177.687 177.687 173.817 3.870 RESID 62 (S): CA 56.270 56.270 57.828 -1.558 RESID 62 (S): CB 70.537 70.537 64.663 5.874 RESID 62 (S): H 8.253 8.253 8.506 -0.253 RESID 63 (M): N 121.452 121.452 125.594 -4.142 RESID 63 (M): HA 4.706 4.706 4.413 0.293 RESID 63 (M): C 177.252 177.252 175.688 1.564 RESID 63 (M): CA 54.861 54.861 55.393 -0.532 RESID 63 (M): CB 31.514 31.514 32.752 -1.238 RESID 63 (M): H 8.245 8.245 8.461 -0.216 RESID 64 (D): N 120.811 120.811 125.604 -4.793 RESID 64 (D): C 177.786 177.786 175.995 1.791 RESID 64 (D): CA 56.468 56.468 54.108 2.360 RESID 64 (D): CB 33.377 33.377 42.224 -8.847 RESID 64 (D): H 8.251 8.251 8.674 -0.423 RESID 65 (R): N 120.563 120.563 126.258 -5.695 RESID 65 (R): HA 4.469 4.469 4.229 0.240 RESID 65 (R): C 179.397 179.397 176.397 3.000 RESID 65 (R): CA 57.080 57.080 57.547 -0.467 RESID 65 (R): CB 33.510 33.510 30.892 2.618 RESID 65 (R): H 8.145 8.145 8.835 -0.690 N HA C CA CB H RESID 3 (S): 1.806 ----- -2.114 3.980 -0.663 -0.384 RESID 4 (E): -3.038 ----- 2.830 0.805 -0.738 -0.569 RESID 5 (V): -4.845 0.093 ----- -0.051 1.126 -0.236 RESID 6 (S): 5.099 0.298 ----- 0.139 1.469 0.537 RESID 7 (D): 0.685 -0.077 2.327 0.804 0.985 -0.043 RESID 8 (K): -2.370 -0.193 2.187 1.538 -3.748 -0.279 RESID 9 (R): -5.883 -0.021 2.658 1.010 1.694 -0.322 RESID 10 (T): -3.836 -0.076 ----- -2.817 -6.258 0.514 RESID 11 (C): -0.234 1.556 -4.061 -2.314 13.903 -0.607 RESID 12 (V): -2.792 0.056 ----- 0.159 2.226 0.194 RESID 13 (S): -2.532 0.301 ----- 0.740 0.907 0.147 RESID 14 (L): 1.786 -0.021 0.963 0.707 -0.382 -0.060 RESID 15 (T): 3.691 0.111 -2.039 0.804 0.105 0.222 RESID 16 (T): -0.400 0.146 ----- 1.095 1.415 -0.441 RESID 17 (Q): -2.311 0.362 ----- -0.279 0.470 -0.252 RESID 18 (R): -4.736 0.276 1.496 0.667 1.518 -0.328 RESID 19 (L): -2.421 ----- ----- 1.313 -1.094 0.441 RESID 20 (P): ----- 0.256 1.706 -0.403 -2.361 ----- RESID 21 (V): 1.467 -0.394 ----- 1.405 -0.357 -0.005 RESID 22 (S): 0.467 -0.078 -2.525 1.255 2.310 -0.082 RESID 23 (R): -1.791 0.556 -3.192 -1.390 2.162 -0.060 RESID 24 (I): -0.247 -0.204 -0.671 2.572 2.220 -0.139 RESID 25 (K): 0.062 0.034 -1.473 0.394 0.102 0.405 RESID 26 (T): 1.814 0.152 -4.594 0.376 1.528 -0.120 RESID 27 (Y): -2.705 0.241 ----- 0.006 1.031 0.252 RESID 28 (T): -1.924 -0.469 -4.719 0.758 0.757 0.142 RESID 29 (I): -3.456 -0.033 -3.452 0.002 1.707 -0.357 RESID 30 (T): 2.195 0.023 -3.996 0.269 2.096 -0.003 RESID 31 (E): -0.124 0.125 -0.812 -0.173 1.385 -0.060 RESID 32 (G): 0.278 ----- ----- 0.923 ----- 0.169 RESID 33 (S): ----- -0.274 0.148 1.758 -4.663 ----- RESID 34 (L): -7.721 -0.175 -1.271 1.445 0.029 0.348 RESID 35 (R): 2.405 -0.265 1.104 0.969 -0.514 -0.596 RESID 36 (C): 0.781 0.323 ----- -1.505 19.298 0.151 RESID 37 (V): -5.826 -0.606 ----- 0.591 0.315 0.105 RESID 38 (I): -0.837 -0.334 ----- 0.611 1.033 0.044 RESID 39 (F): -2.723 -0.049 -0.895 0.076 1.460 0.171 RESID 40 (I): -1.836 0.259 -1.584 0.660 0.633 0.288 RESID 41 (T): -1.622 0.088 -3.652 0.045 0.805 -0.370 RESID 42 (K): -5.702 -0.082 ----- 1.772 2.095 -0.247 RESID 43 (R): -2.648 0.120 0.599 -0.943 -1.155 0.311 RESID 44 (G): 2.253 ----- -8.163 0.565 ----- -0.135 RESID 45 (L): 0.740 0.200 0.950 0.519 0.406 -0.509 RESID 46 (K): 1.505 0.367 -2.987 0.472 0.423 0.147 RESID 47 (V): -0.844 0.126 0.765 1.017 0.046 0.155 RESID 48 (C): -5.374 1.021 -1.231 -2.942 20.457 -0.041 RESID 49 (C): -8.606 0.480 ----- -2.368 19.912 0.077 RESID 50 (D): -0.865 -0.058 ----- 1.388 -1.711 -0.416 RESID 51 (P): ----- 0.023 2.343 0.679 2.163 ----- RESID 52 (Q): 7.586 0.330 0.910 -0.807 4.449 0.314 RESID 53 (A): 5.369 -0.316 ----- 0.110 -0.842 -0.982 RESID 54 (T): -1.086 0.046 ----- -1.575 0.612 -0.422 RESID 55 (W): 1.512 0.234 0.869 -1.033 -0.160 -0.025 RESID 56 (V): 5.944 -0.253 2.024 1.502 -0.814 0.200 RESID 57 (R): -2.182 -0.192 1.850 0.539 -0.341 -0.431 RESID 58 (D): 4.447 0.018 3.229 0.957 0.318 0.494 RESID 59 (V): -0.781 0.033 3.081 0.275 0.584 -0.003 RESID 60 (V): -1.042 -0.124 3.327 1.113 1.970 0.163 RESID 61 (R): -3.977 -0.066 2.300 1.090 -0.072 -0.028 RESID 62 (S): 2.632 -0.036 3.870 -1.558 5.874 -0.253 RESID 63 (M): -4.142 0.293 1.564 -0.532 -1.238 -0.216 RESID 64 (D): -4.793 ----- 1.791 2.360 -8.847 -0.423 RESID 65 (R): -5.695 0.240 3.000 -0.467 2.618 -0.690 DATA CS_STAT_INFO N RMS: 3.492 ppm Count: 60 Average Difference: 0.990 +/- 3.377 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 61 Average Difference: -0.092 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 2.737 ppm Count: 45 Average Difference: 0.051 +/- 2.767 ppm DATA CS_STAT_INFO CA RMS: 1.652 ppm Count: 64 Average Difference: -0.461 +/- 1.599 ppm DATA CS_STAT_INFO CB RMS: 5.240 ppm Count: 61 Average Difference: -1.486 +/- 5.066 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 60 Average Difference: 0.069 +/- 0.329 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.306 2.027 RESID 2 (G): CA 52.881 52.881 44.661 8.220 RESID 3 (S): N 119.606 119.606 115.658 3.948 RESID 3 (S): C 171.619 171.619 175.610 -3.991 RESID 3 (S): CA 62.684 62.684 60.061 2.623 RESID 3 (S): CB 62.684 62.684 63.941 -1.257 RESID 3 (S): H 8.031 8.031 8.678 -0.647 RESID 4 (E): N 122.937 122.937 119.935 3.002 RESID 4 (E): C 178.452 178.452 175.932 2.520 RESID 4 (E): CA 57.387 57.387 56.630 0.757 RESID 4 (E): CB 30.575 30.575 30.823 -0.248 RESID 4 (E): H 7.979 7.979 8.198 -0.219 RESID 5 (V): N 120.522 120.522 117.089 3.433 RESID 5 (V): HA 4.269 4.269 4.476 -0.207 RESID 5 (V): CA 62.840 62.840 61.906 0.934 RESID 5 (V): CB 33.194 33.194 31.811 1.383 RESID 5 (V): H 8.185 8.185 8.015 0.170 RESID 6 (S): N 119.109 119.109 120.774 -1.665 RESID 6 (S): HA 4.560 4.560 4.382 0.178 RESID 6 (S): CA 58.826 58.826 59.281 -0.455 RESID 6 (S): CB 64.865 64.865 64.056 0.809 RESID 6 (S): H 8.340 8.340 8.742 -0.402 RESID 7 (D): N 122.786 122.786 122.270 0.516 RESID 7 (D): HA 4.706 4.706 4.636 0.070 RESID 7 (D): C 177.572 177.572 175.237 2.335 RESID 7 (D): CA 54.936 54.936 54.131 0.805 RESID 7 (D): CB 41.984 41.984 41.805 0.179 RESID 7 (D): H 8.347 8.347 8.184 0.163 RESID 8 (K): N 119.939 119.939 123.353 -3.414 RESID 8 (K): HA 4.407 4.407 4.338 0.069 RESID 8 (K): C 178.323 178.323 176.613 1.710 RESID 8 (K): CA 56.844 56.844 55.699 1.145 RESID 8 (K): CB 31.076 31.076 33.738 -2.662 RESID 8 (K): H 8.060 8.060 8.488 -0.428 RESID 9 (R): N 121.813 121.813 125.568 -3.755 RESID 9 (R): HA 4.469 4.469 4.318 0.151 RESID 9 (R): C 178.148 178.148 175.583 2.565 RESID 9 (R): CA 56.779 56.779 56.723 0.056 RESID 9 (R): CB 31.062 31.062 28.779 2.283 RESID 9 (R): H 8.352 8.352 8.610 -0.258 RESID 10 (T): N 116.680 116.680 120.875 -4.195 RESID 10 (T): HA 4.487 4.487 4.559 -0.072 RESID 10 (T): CA 59.286 59.286 61.622 -2.336 RESID 10 (T): CB 64.412 64.412 71.514 -7.102 RESID 10 (T): H 8.263 8.263 8.060 0.203 RESID 11 (C): N 124.443 124.443 121.575 2.868 RESID 11 (C): HA 6.292 6.292 4.722 1.570 RESID 11 (C): C 169.873 169.873 174.093 -4.220 RESID 11 (C): CA 55.610 55.610 57.923 -2.313 RESID 11 (C): CB 44.241 44.241 29.878 14.363 RESID 11 (C): H 8.166 8.166 8.548 -0.382 RESID 12 (V): N 118.379 118.379 121.628 -3.249 RESID 12 (V): HA 4.713 4.713 4.603 0.110 RESID 12 (V): CA 60.970 60.970 60.899 0.071 RESID 12 (V): CB 35.720 35.720 34.106 1.614 RESID 12 (V): H 9.190 9.190 9.199 -0.009 RESID 13 (S): N 118.231 118.231 120.515 -2.284 RESID 13 (S): HA 5.457 5.457 5.194 0.263 RESID 13 (S): CA 57.815 57.815 57.411 0.404 RESID 13 (S): CB 66.744 66.744 65.516 1.228 RESID 13 (S): H 8.477 8.477 8.415 0.062 RESID 14 (L): N 125.590 125.590 126.459 -0.869 RESID 14 (L): HA 4.816 4.816 4.720 0.096 RESID 14 (L): C 176.497 176.497 175.473 1.024 RESID 14 (L): CA 55.068 55.068 54.259 0.809 RESID 14 (L): CB 45.750 45.750 45.400 0.350 RESID 14 (L): H 9.031 9.031 9.087 -0.056 RESID 15 (T): N 121.083 121.083 118.020 3.063 RESID 15 (T): HA 4.870 4.870 4.800 0.070 RESID 15 (T): C 171.445 171.445 173.754 -2.309 RESID 15 (T): CA 62.607 62.607 61.674 0.933 RESID 15 (T): CB 70.127 70.127 70.243 -0.116 RESID 15 (T): H 8.684 8.684 8.460 0.224 RESID 16 (T): N 117.142 117.142 119.753 -2.611 RESID 16 (T): HA 4.724 4.724 4.616 0.108 RESID 16 (T): CA 61.091 61.091 59.133 1.958 RESID 16 (T): CB 71.260 71.260 70.146 1.114 RESID 16 (T): H 8.114 8.114 8.741 -0.627 RESID 17 (Q): N 119.423 119.423 121.112 -1.689 RESID 17 (Q): HA 4.497 4.497 4.088 0.409 RESID 17 (Q): CA 56.561 56.561 58.269 -1.708 RESID 17 (Q): CB 29.844 29.844 28.823 1.021 RESID 17 (Q): H 8.260 8.260 8.746 -0.486 RESID 18 (R): N 119.630 119.630 116.056 3.574 RESID 18 (R): HA 4.507 4.507 4.484 0.023 RESID 18 (R): C 177.434 177.434 174.267 3.167 RESID 18 (R): CA 57.111 57.111 55.591 1.520 RESID 18 (R): CB 30.895 30.895 31.081 -0.186 RESID 18 (R): H 8.190 8.190 8.146 0.044 RESID 19 (L): N 125.797 125.797 124.897 0.900 RESID 19 (L): CA 52.241 52.241 51.546 0.695 RESID 19 (L): CB 43.403 43.403 43.365 0.038 RESID 19 (L): H 8.674 8.674 8.297 0.377 RESID 20 (P): HA 4.788 4.788 4.500 0.288 RESID 20 (P): C 177.352 177.352 176.062 1.290 RESID 20 (P): CA 63.146 63.146 62.801 0.345 RESID 20 (P): CB 29.492 29.492 32.109 -2.617 RESID 21 (V): N 119.308 119.308 117.695 1.613 RESID 21 (V): HA 4.138 4.138 4.451 -0.313 RESID 21 (V): CA 61.308 61.308 60.296 1.012 RESID 21 (V): CB 34.628 34.628 34.758 -0.130 RESID 21 (V): H 7.850 7.850 7.815 0.035 RESID 22 (S): N 121.709 121.709 116.701 5.008 RESID 22 (S): HA 4.589 4.589 4.466 0.123 RESID 22 (S): C 170.922 170.922 174.468 -3.546 RESID 22 (S): CA 59.316 59.316 59.465 -0.149 RESID 22 (S): CB 64.576 64.576 63.611 0.965 RESID 22 (S): H 8.671 8.671 8.530 0.141 RESID 23 (R): N 120.473 120.473 120.284 0.189 RESID 23 (R): HA 4.579 4.579 4.503 0.076 RESID 23 (R): C 171.215 171.215 174.738 -3.523 RESID 23 (R): CA 55.396 55.396 54.450 0.946 RESID 23 (R): CB 32.391 32.391 32.267 0.124 RESID 23 (R): H 7.828 7.828 7.782 0.046 RESID 24 (I): N 120.563 120.563 122.763 -2.200 RESID 24 (I): HA 4.435 4.435 4.632 -0.197 RESID 24 (I): C 176.100 176.100 176.544 -0.444 RESID 24 (I): CA 62.503 62.503 59.715 2.788 RESID 24 (I): CB 39.509 39.509 36.667 2.842 RESID 24 (I): H 8.085 8.085 8.480 -0.395 RESID 25 (K): N 127.474 127.474 128.453 -0.979 RESID 25 (K): HA 4.771 4.771 4.768 0.003 RESID 25 (K): C 173.336 173.336 174.847 -1.511 RESID 25 (K): CA 55.120 55.120 54.544 0.576 RESID 25 (K): CB 35.825 35.825 35.199 0.626 RESID 25 (K): H 8.526 8.526 8.250 0.276 RESID 26 (T): N 114.644 114.644 111.911 2.733 RESID 26 (T): HA 5.512 5.512 5.483 0.029 RESID 26 (T): C 169.422 169.422 173.902 -4.480 RESID 26 (T): CA 60.264 60.264 60.272 -0.008 RESID 26 (T): CB 72.098 72.098 70.694 1.404 RESID 26 (T): H 7.998 7.998 8.019 -0.021 RESID 27 (Y): N 122.745 122.745 125.592 -2.847 RESID 27 (Y): HA 4.877 4.877 4.677 0.200 RESID 27 (Y): CA 57.331 57.331 57.308 0.023 RESID 27 (Y): CB 42.601 42.601 41.597 1.004 RESID 27 (Y): H 8.848 8.848 8.531 0.317 RESID 28 (T): N 117.167 117.167 119.504 -2.337 RESID 28 (T): HA 5.005 5.005 5.535 -0.530 RESID 28 (T): C 169.027 169.027 173.881 -4.854 RESID 28 (T): CA 61.921 61.921 61.270 0.651 RESID 28 (T): CB 70.988 70.988 70.102 0.886 RESID 28 (T): H 8.532 8.532 8.506 0.026 RESID 29 (I): N 124.474 124.474 128.266 -3.792 RESID 29 (I): HA 4.352 4.352 4.357 -0.005 RESID 29 (I): C 171.747 171.747 175.054 -3.307 RESID 29 (I): CA 60.205 60.205 60.416 -0.211 RESID 29 (I): CB 42.025 42.025 40.819 1.206 RESID 29 (I): H 8.782 8.782 9.066 -0.284 RESID 30 (T): N 120.157 120.157 119.090 1.067 RESID 30 (T): HA 5.143 5.143 5.074 0.069 RESID 30 (T): C 170.054 170.054 173.745 -3.691 RESID 30 (T): CA 60.664 60.664 60.168 0.496 RESID 30 (T): CB 71.397 71.397 69.344 2.053 RESID 30 (T): H 8.475 8.475 8.575 -0.100 RESID 31 (E): N 126.425 126.425 125.142 1.283 RESID 31 (E): HA 4.651 4.651 4.473 0.178 RESID 31 (E): C 176.004 176.004 177.030 -1.026 RESID 31 (E): CA 55.212 55.212 55.496 -0.284 RESID 31 (E): CB 31.637 31.637 30.104 1.533 RESID 31 (E): H 8.589 8.589 8.093 0.496 RESID 32 (G): N 116.534 116.534 114.195 2.339 RESID 32 (G): CA 47.692 47.692 45.357 2.335 RESID 32 (G): H 8.996 8.996 8.675 0.321 RESID 33 (S): HA 4.452 4.452 4.049 0.403 RESID 33 (S): C 173.267 173.267 173.171 0.096 RESID 33 (S): CA 59.715 59.715 58.779 0.936 RESID 33 (S): CB 59.715 59.715 62.945 -3.230 RESID 34 (L): N 116.305 116.305 120.503 -4.198 RESID 34 (L): HA 4.661 4.661 4.814 -0.153 RESID 34 (L): C 173.314 173.314 174.570 -1.256 RESID 34 (L): CA 55.304 55.304 55.201 0.103 RESID 34 (L): CB 44.132 44.132 45.673 -1.541 RESID 34 (L): H 8.425 8.425 7.893 0.532 RESID 35 (R): N 127.474 127.474 123.610 3.864 RESID 35 (R): HA 5.191 5.191 5.374 -0.183 RESID 35 (R): C 175.720 175.720 174.660 1.060 RESID 35 (R): CA 55.304 55.304 54.588 0.716 RESID 35 (R): CB 32.808 32.808 32.409 0.399 RESID 35 (R): H 8.560 8.560 9.252 -0.692 RESID 36 (C): N 122.335 122.335 124.925 -2.590 RESID 36 (C): HA 5.849 5.849 5.632 0.217 RESID 36 (C): CA 55.839 55.839 57.019 -1.180 RESID 36 (C): CB 50.065 50.065 30.401 19.664 RESID 36 (C): H 9.179 9.179 9.242 -0.063 RESID 37 (V): N 122.327 122.327 128.412 -6.085 RESID 37 (V): HA 4.753 4.753 5.073 -0.320 RESID 37 (V): CA 61.106 61.106 60.873 0.233 RESID 37 (V): CB 35.159 35.159 34.463 0.696 RESID 37 (V): H 9.308 9.308 9.157 0.151 RESID 38 (I): N 126.295 126.295 126.435 -0.140 RESID 38 (I): HA 4.848 4.848 4.955 -0.107 RESID 38 (I): CA 60.480 60.480 60.149 0.331 RESID 38 (I): CB 40.891 40.891 40.016 0.875 RESID 38 (I): H 9.014 9.014 8.943 0.071 RESID 39 (F): N 124.882 124.882 127.583 -2.701 RESID 39 (F): HA 5.307 5.307 5.174 0.133 RESID 39 (F): C 174.855 174.855 175.432 -0.577 RESID 39 (F): CA 56.498 56.498 56.661 -0.163 RESID 39 (F): CB 41.507 41.507 39.917 1.590 RESID 39 (F): H 9.700 9.700 9.659 0.041 RESID 40 (I): N 124.722 124.722 127.035 -2.313 RESID 40 (I): HA 4.722 4.722 4.408 0.314 RESID 40 (I): C 173.603 173.603 175.170 -1.567 RESID 40 (I): CA 61.736 61.736 61.197 0.540 RESID 40 (I): CB 38.911 38.911 38.051 0.860 RESID 40 (I): H 9.313 9.313 9.141 0.172 RESID 41 (T): N 116.571 116.571 118.368 -1.797 RESID 41 (T): HA 4.988 4.988 4.805 0.183 RESID 41 (T): C 171.363 171.363 175.130 -3.767 RESID 41 (T): CA 59.776 59.776 59.578 0.198 RESID 41 (T): CB 72.930 72.930 71.936 0.994 RESID 41 (T): H 8.593 8.593 9.009 -0.416 RESID 42 (K): N 116.228 116.228 120.961 -4.733 RESID 42 (K): HA 4.407 4.407 4.474 -0.067 RESID 42 (K): CA 59.500 59.500 57.415 2.085 RESID 42 (K): CB 33.333 33.333 31.001 2.332 RESID 42 (K): H 8.597 8.597 8.792 -0.195 RESID 43 (R): N 113.916 113.916 116.519 -2.603 RESID 43 (R): HA 4.651 4.651 4.555 0.096 RESID 43 (R): C 176.160 176.160 175.299 0.861 RESID 43 (R): CA 55.212 55.212 55.629 -0.417 RESID 43 (R): CB 31.550 31.550 32.709 -1.159 RESID 43 (R): H 7.753 7.753 7.547 0.206 RESID 44 (G): N 107.712 107.712 106.038 1.674 RESID 44 (G): C 163.798 163.798 171.813 -8.015 RESID 44 (G): CA 46.122 46.122 45.773 0.349 RESID 44 (G): H 7.498 7.498 7.625 -0.127 RESID 45 (L): N 120.948 120.948 120.280 0.668 RESID 45 (L): HA 5.531 5.531 5.311 0.220 RESID 45 (L): C 175.801 175.801 174.898 0.903 RESID 45 (L): CA 54.201 54.201 54.283 -0.082 RESID 45 (L): CB 47.446 47.446 46.894 0.552 RESID 45 (L): H 8.374 8.374 8.659 -0.285 RESID 46 (K): N 124.968 124.968 124.419 0.549 RESID 46 (K): HA 5.333 5.333 5.000 0.333 RESID 46 (K): C 171.169 171.169 174.126 -2.957 RESID 46 (K): CA 55.855 55.855 55.326 0.529 RESID 46 (K): CB 36.746 36.746 35.691 1.055 RESID 46 (K): H 9.115 9.115 9.203 -0.088 RESID 47 (V): N 126.006 126.006 126.725 -0.719 RESID 47 (V): HA 5.253 5.253 5.198 0.055 RESID 47 (V): C 173.892 173.892 173.126 0.766 RESID 47 (V): CA 60.940 60.940 59.762 1.178 RESID 47 (V): CB 34.851 34.851 35.411 -0.560 RESID 47 (V): H 9.221 9.221 9.135 0.086 RESID 48 (C): N 123.279 123.279 128.231 -4.952 RESID 48 (C): HA 6.040 6.040 4.993 1.047 RESID 48 (C): C 172.554 172.554 173.738 -1.184 RESID 48 (C): CA 55.181 55.181 58.216 -3.035 RESID 48 (C): CB 48.662 48.662 28.026 20.636 RESID 48 (C): H 9.201 9.201 9.012 0.189 RESID 49 (C): N 119.872 119.872 128.347 -8.475 RESID 49 (C): HA 5.679 5.679 4.930 0.749 RESID 49 (C): CA 56.214 56.214 58.863 -2.649 RESID 49 (C): CB 48.015 48.015 28.246 19.769 RESID 49 (C): H 9.117 9.117 8.920 0.197 RESID 50 (D): N 123.093 123.093 123.583 -0.490 RESID 50 (D): HA 5.162 5.162 5.205 -0.043 RESID 50 (D): CA 52.869 52.869 51.083 1.786 RESID 50 (D): CB 42.838 42.838 44.162 -1.324 RESID 50 (D): H 8.837 8.837 9.049 -0.212 RESID 51 (P): HA 4.725 4.725 4.532 0.193 RESID 51 (P): C 178.489 178.489 176.271 2.218 RESID 51 (P): CA 63.575 63.575 63.469 0.105 RESID 51 (P): CB 32.550 32.550 31.793 0.757 RESID 52 (Q): N 120.594 120.594 113.908 6.686 RESID 52 (Q): HA 4.368 4.368 4.165 0.203 RESID 52 (Q): C 175.779 175.779 175.357 0.422 RESID 52 (Q): CA 56.155 56.155 57.143 -0.988 RESID 52 (Q): CB 30.069 30.069 26.332 3.737 RESID 52 (Q): H 8.504 8.504 8.331 0.173 RESID 53 (A): N 124.936 124.936 118.771 6.165 RESID 53 (A): HA 4.342 4.342 4.238 0.104 RESID 53 (A): CA 53.214 53.214 54.272 -1.058 RESID 53 (A): CB 19.978 19.978 19.278 0.700 RESID 53 (A): H 8.290 8.290 7.779 0.511 RESID 54 (T): N 112.200 112.200 108.144 4.056 RESID 54 (T): HA 4.318 4.318 4.189 0.129 RESID 54 (T): CA 62.594 62.594 62.164 0.430 RESID 54 (T): CB 70.341 70.341 69.053 1.288 RESID 54 (T): H 8.011 8.011 8.135 -0.124 RESID 55 (W): N 122.937 122.937 123.579 -0.642 RESID 55 (W): HA 4.803 4.803 4.901 -0.098 RESID 55 (W): C 176.602 176.602 176.055 0.547 RESID 55 (W): CA 57.651 57.651 55.371 2.280 RESID 55 (W): CB 30.105 30.105 29.959 0.146 RESID 55 (W): H 7.979 7.979 7.592 0.387 RESID 56 (V): N 121.829 121.829 121.887 -0.058 RESID 56 (V): HA 4.031 4.031 4.128 -0.097 RESID 56 (V): C 175.779 175.779 176.072 -0.293 RESID 56 (V): CA 63.060 63.060 63.001 0.059 RESID 56 (V): CB 33.012 33.012 29.830 3.182 RESID 56 (V): H 7.817 7.817 8.893 -1.076 RESID 57 (R): N 123.817 123.817 125.736 -1.919 RESID 57 (R): HA 4.305 4.305 4.473 -0.168 RESID 57 (R): C 176.484 176.484 176.368 0.116 RESID 57 (R): CA 56.741 56.741 56.769 -0.028 RESID 57 (R): CB 31.502 31.502 31.429 0.073 RESID 57 (R): H 8.087 8.087 8.694 -0.607 RESID 58 (D): N 121.452 121.452 119.874 1.578 RESID 58 (D): HA 4.717 4.717 4.817 -0.100 RESID 58 (D): C 177.508 177.508 176.804 0.704 RESID 58 (D): CA 54.966 54.966 53.234 1.732 RESID 58 (D): CB 42.021 42.021 43.742 -1.721 RESID 58 (D): H 8.240 8.240 8.138 0.102 RESID 59 (V): N 120.104 120.104 122.183 -2.079 RESID 59 (V): HA 4.167 4.167 4.254 -0.087 RESID 59 (V): C 177.636 177.636 175.938 1.698 RESID 59 (V): CA 63.146 63.146 61.920 1.226 RESID 59 (V): CB 33.377 33.377 31.597 1.780 RESID 59 (V): H 8.059 8.059 8.503 -0.444 RESID 60 (V): N 123.394 123.394 119.650 3.744 RESID 60 (V): HA 4.143 4.143 3.724 0.419 RESID 60 (V): C 177.956 177.956 175.063 2.893 RESID 60 (V): CA 63.452 63.452 63.587 -0.135 RESID 60 (V): CB 33.012 33.012 30.012 3.000 RESID 60 (V): H 8.115 8.115 8.397 -0.282 RESID 61 (R): N 124.402 124.402 125.688 -1.286 RESID 61 (R): HA 4.633 4.633 4.522 0.111 RESID 61 (R): C 177.786 177.786 175.784 2.002 RESID 61 (R): CA 56.713 56.713 55.565 1.148 RESID 61 (R): CB 31.306 31.306 31.399 -0.093 RESID 61 (R): H 8.350 8.350 8.123 0.227 RESID 62 (S): N 121.629 121.629 117.642 3.987 RESID 62 (S): HA 4.579 4.579 4.666 -0.087 RESID 62 (S): C 177.687 177.687 173.413 4.274 RESID 62 (S): CA 56.270 56.270 57.128 -0.858 RESID 62 (S): CB 70.537 70.537 62.075 8.462 RESID 62 (S): H 8.253 8.253 8.611 -0.358 RESID 63 (M): N 121.452 121.452 123.021 -1.569 RESID 63 (M): HA 4.706 4.706 4.616 0.090 RESID 63 (M): C 177.252 177.252 174.499 2.753 RESID 63 (M): CA 54.861 54.861 56.225 -1.364 RESID 63 (M): CB 31.514 31.514 33.877 -2.363 RESID 63 (M): H 8.245 8.245 8.350 -0.105 RESID 64 (D): N 120.811 120.811 120.254 0.557 RESID 64 (D): C 177.786 177.786 174.979 2.807 RESID 64 (D): CA 56.468 56.468 53.613 2.855 RESID 64 (D): CB 33.377 33.377 42.035 -8.658 RESID 64 (D): H 8.251 8.251 8.156 0.095 RESID 65 (R): N 120.563 120.563 121.015 -0.452 RESID 65 (R): HA 4.469 4.469 4.323 0.146 RESID 65 (R): C 179.397 179.397 176.356 3.041 RESID 65 (R): CA 57.080 57.080 55.845 1.235 RESID 65 (R): CB 33.510 33.510 31.299 2.211 RESID 65 (R): H 8.145 8.145 8.310 -0.165 N HA C CA CB H RESID 3 (S): 3.948 ----- -3.991 2.623 -1.257 -0.647 RESID 4 (E): 3.002 ----- 2.520 0.757 -0.248 -0.219 RESID 5 (V): 3.433 -0.207 ----- 0.934 1.383 0.170 RESID 6 (S): -1.665 0.178 ----- -0.455 0.809 -0.402 RESID 7 (D): 0.516 0.070 2.335 0.805 0.179 0.163 RESID 8 (K): -3.414 0.069 1.710 1.145 -2.662 -0.428 RESID 9 (R): -3.755 0.151 2.565 0.056 2.283 -0.258 RESID 10 (T): -4.195 -0.072 ----- -2.336 -7.102 0.203 RESID 11 (C): 2.868 1.570 -4.220 -2.313 14.363 -0.382 RESID 12 (V): -3.249 0.110 ----- 0.071 1.614 -0.009 RESID 13 (S): -2.284 0.263 ----- 0.404 1.228 0.062 RESID 14 (L): -0.869 0.096 1.024 0.809 0.350 -0.056 RESID 15 (T): 3.063 0.070 -2.309 0.933 -0.116 0.224 RESID 16 (T): -2.611 0.108 ----- 1.958 1.114 -0.627 RESID 17 (Q): -1.689 0.409 ----- -1.708 1.021 -0.486 RESID 18 (R): 3.574 0.023 3.167 1.520 -0.186 0.044 RESID 19 (L): 0.900 ----- ----- 0.695 0.038 0.377 RESID 20 (P): ----- 0.288 1.290 0.345 -2.617 ----- RESID 21 (V): 1.613 -0.313 ----- 1.012 -0.130 0.035 RESID 22 (S): 5.008 0.123 -3.546 -0.149 0.965 0.141 RESID 23 (R): 0.189 0.076 -3.523 0.946 0.124 0.046 RESID 24 (I): -2.200 -0.197 -0.444 2.788 2.842 -0.395 RESID 25 (K): -0.979 0.003 -1.511 0.576 0.626 0.276 RESID 26 (T): 2.733 0.029 -4.480 -0.008 1.404 -0.021 RESID 27 (Y): -2.847 0.200 ----- 0.023 1.004 0.317 RESID 28 (T): -2.337 -0.530 -4.854 0.651 0.886 0.026 RESID 29 (I): -3.792 -0.005 -3.307 -0.211 1.206 -0.284 RESID 30 (T): 1.067 0.069 -3.691 0.496 2.053 -0.100 RESID 31 (E): 1.283 0.178 -1.026 -0.284 1.533 0.496 RESID 32 (G): 2.339 ----- ----- 2.335 ----- 0.321 RESID 33 (S): ----- 0.403 0.096 0.936 -3.230 ----- RESID 34 (L): -4.198 -0.153 -1.256 0.103 -1.541 0.532 RESID 35 (R): 3.864 -0.183 1.060 0.716 0.399 -0.692 RESID 36 (C): -2.590 0.217 ----- -1.180 19.664 -0.063 RESID 37 (V): -6.085 -0.320 ----- 0.233 0.696 0.151 RESID 38 (I): -0.140 -0.107 ----- 0.331 0.875 0.071 RESID 39 (F): -2.701 0.133 -0.577 -0.163 1.590 0.041 RESID 40 (I): -2.313 0.314 -1.567 0.540 0.860 0.172 RESID 41 (T): -1.797 0.183 -3.767 0.198 0.994 -0.416 RESID 42 (K): -4.733 -0.067 ----- 2.085 2.332 -0.195 RESID 43 (R): -2.603 0.096 0.861 -0.417 -1.159 0.206 RESID 44 (G): 1.674 ----- -8.015 0.349 ----- -0.127 RESID 45 (L): 0.668 0.220 0.903 -0.082 0.552 -0.285 RESID 46 (K): 0.549 0.333 -2.957 0.529 1.055 -0.088 RESID 47 (V): -0.719 0.055 0.766 1.178 -0.560 0.086 RESID 48 (C): -4.952 1.047 -1.184 -3.035 20.636 0.189 RESID 49 (C): -8.475 0.749 ----- -2.649 19.769 0.197 RESID 50 (D): -0.490 -0.043 ----- 1.786 -1.324 -0.212 RESID 51 (P): ----- 0.193 2.218 0.105 0.757 ----- RESID 52 (Q): 6.686 0.203 0.422 -0.988 3.737 0.173 RESID 53 (A): 6.165 0.104 ----- -1.058 0.700 0.511 RESID 54 (T): 4.056 0.129 ----- 0.430 1.288 -0.124 RESID 55 (W): -0.642 -0.098 0.547 2.280 0.146 0.387 RESID 56 (V): -0.058 -0.097 -0.293 0.059 3.182 -1.076 RESID 57 (R): -1.919 -0.168 0.116 -0.028 0.073 -0.607 RESID 58 (D): 1.578 -0.100 0.704 1.732 -1.721 0.102 RESID 59 (V): -2.079 -0.087 1.698 1.226 1.780 -0.444 RESID 60 (V): 3.744 0.419 2.893 -0.135 3.000 -0.282 RESID 61 (R): -1.286 0.111 2.002 1.148 -0.093 0.227 RESID 62 (S): 3.987 -0.087 4.274 -0.858 8.462 -0.358 RESID 63 (M): -1.569 0.090 2.753 -1.364 -2.363 -0.105 RESID 64 (D): 0.557 ----- 2.807 2.855 -8.658 0.095 RESID 65 (R): -0.452 0.146 3.041 1.235 2.211 -0.165 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 60 Average Difference: 0.277 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 61 Average Difference: -0.116 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.726 ppm Count: 45 Average Difference: 0.283 +/- 2.742 ppm DATA CS_STAT_INFO CA RMS: 1.635 ppm Count: 64 Average Difference: -0.480 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 5.339 ppm Count: 61 Average Difference: -1.587 +/- 5.140 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 60 Average Difference: 0.059 +/- 0.328 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.422 1.911 RESID 2 (G): CA 52.881 52.881 44.796 8.085 RESID 3 (S): N 119.606 119.606 120.003 -0.397 RESID 3 (S): C 171.619 171.619 173.900 -2.281 RESID 3 (S): CA 62.684 62.684 59.310 3.374 RESID 3 (S): CB 62.684 62.684 62.709 -0.025 RESID 3 (S): H 8.031 8.031 8.137 -0.106 RESID 4 (E): N 122.937 122.937 124.464 -1.527 RESID 4 (E): C 178.452 178.452 175.565 2.887 RESID 4 (E): CA 57.387 57.387 55.314 2.073 RESID 4 (E): CB 30.575 30.575 32.000 -1.425 RESID 4 (E): H 7.979 7.979 7.979 -0.000 RESID 5 (V): N 120.522 120.522 122.676 -2.154 RESID 5 (V): HA 4.269 4.269 4.156 0.113 RESID 5 (V): CA 62.840 62.840 62.723 0.117 RESID 5 (V): CB 33.194 33.194 31.072 2.122 RESID 5 (V): H 8.185 8.185 8.467 -0.282 RESID 6 (S): N 119.109 119.109 120.207 -1.098 RESID 6 (S): HA 4.560 4.560 4.651 -0.091 RESID 6 (S): CA 58.826 58.826 57.777 1.049 RESID 6 (S): CB 64.865 64.865 65.112 -0.247 RESID 6 (S): H 8.340 8.340 8.130 0.210 RESID 7 (D): N 122.786 122.786 123.348 -0.562 RESID 7 (D): HA 4.706 4.706 4.600 0.106 RESID 7 (D): C 177.572 177.572 175.726 1.846 RESID 7 (D): CA 54.936 54.936 54.285 0.651 RESID 7 (D): CB 41.984 41.984 40.117 1.867 RESID 7 (D): H 8.347 8.347 8.231 0.116 RESID 8 (K): N 119.939 119.939 122.316 -2.377 RESID 8 (K): HA 4.407 4.407 4.521 -0.114 RESID 8 (K): C 178.323 178.323 176.581 1.742 RESID 8 (K): CA 56.844 56.844 55.728 1.116 RESID 8 (K): CB 31.076 31.076 33.373 -2.297 RESID 8 (K): H 8.060 8.060 7.781 0.279 RESID 9 (R): N 121.813 121.813 121.737 0.076 RESID 9 (R): HA 4.469 4.469 4.101 0.368 RESID 9 (R): C 178.148 178.148 175.300 2.848 RESID 9 (R): CA 56.779 56.779 56.645 0.134 RESID 9 (R): CB 31.062 31.062 27.673 3.389 RESID 9 (R): H 8.352 8.352 9.233 -0.881 RESID 10 (T): N 116.680 116.680 118.383 -1.703 RESID 10 (T): HA 4.487 4.487 4.480 0.007 RESID 10 (T): CA 59.286 59.286 63.792 -4.506 RESID 10 (T): CB 64.412 64.412 68.496 -4.084 RESID 10 (T): H 8.263 8.263 8.211 0.052 RESID 11 (C): N 124.443 124.443 124.804 -0.361 RESID 11 (C): HA 6.292 6.292 5.311 0.981 RESID 11 (C): C 169.873 169.873 174.293 -4.420 RESID 11 (C): CA 55.610 55.610 57.229 -1.619 RESID 11 (C): CB 44.241 44.241 30.425 13.816 RESID 11 (C): H 8.166 8.166 8.128 0.038 RESID 12 (V): N 118.379 118.379 120.764 -2.385 RESID 12 (V): HA 4.713 4.713 4.673 0.040 RESID 12 (V): CA 60.970 60.970 60.692 0.278 RESID 12 (V): CB 35.720 35.720 35.657 0.063 RESID 12 (V): H 9.190 9.190 9.347 -0.157 RESID 13 (S): N 118.231 118.231 119.754 -1.523 RESID 13 (S): HA 5.457 5.457 5.102 0.355 RESID 13 (S): CA 57.815 57.815 57.087 0.728 RESID 13 (S): CB 66.744 66.744 64.276 2.468 RESID 13 (S): H 8.477 8.477 8.281 0.196 RESID 14 (L): N 125.590 125.590 127.666 -2.076 RESID 14 (L): HA 4.816 4.816 4.694 0.122 RESID 14 (L): C 176.497 176.497 176.170 0.327 RESID 14 (L): CA 55.068 55.068 54.029 1.039 RESID 14 (L): CB 45.750 45.750 44.056 1.694 RESID 14 (L): H 9.031 9.031 9.123 -0.092 RESID 15 (T): N 121.083 121.083 120.243 0.840 RESID 15 (T): HA 4.870 4.870 4.608 0.262 RESID 15 (T): C 171.445 171.445 173.789 -2.344 RESID 15 (T): CA 62.607 62.607 61.761 0.846 RESID 15 (T): CB 70.127 70.127 69.997 0.130 RESID 15 (T): H 8.684 8.684 8.471 0.213 RESID 16 (T): N 117.142 117.142 118.159 -1.017 RESID 16 (T): HA 4.724 4.724 4.723 0.001 RESID 16 (T): CA 61.091 61.091 59.414 1.677 RESID 16 (T): CB 71.260 71.260 69.774 1.486 RESID 16 (T): H 8.114 8.114 8.170 -0.056 RESID 17 (Q): N 119.423 119.423 120.832 -1.409 RESID 17 (Q): HA 4.497 4.497 4.058 0.439 RESID 17 (Q): CA 56.561 56.561 58.350 -1.789 RESID 17 (Q): CB 29.844 29.844 29.096 0.748 RESID 17 (Q): H 8.260 8.260 8.711 -0.451 RESID 18 (R): N 119.630 119.630 116.530 3.100 RESID 18 (R): HA 4.507 4.507 4.426 0.081 RESID 18 (R): C 177.434 177.434 173.863 3.571 RESID 18 (R): CA 57.111 57.111 55.849 1.262 RESID 18 (R): CB 30.895 30.895 32.112 -1.217 RESID 18 (R): H 8.190 8.190 7.998 0.192 RESID 19 (L): N 125.797 125.797 127.267 -1.470 RESID 19 (L): CA 52.241 52.241 51.033 1.208 RESID 19 (L): CB 43.403 43.403 45.288 -1.885 RESID 19 (L): H 8.674 8.674 8.364 0.310 RESID 20 (P): HA 4.788 4.788 4.531 0.257 RESID 20 (P): C 177.352 177.352 176.099 1.253 RESID 20 (P): CA 63.146 63.146 63.027 0.119 RESID 20 (P): CB 29.492 29.492 32.060 -2.568 RESID 21 (V): N 119.308 119.308 117.879 1.429 RESID 21 (V): HA 4.138 4.138 4.557 -0.419 RESID 21 (V): CA 61.308 61.308 60.669 0.639 RESID 21 (V): CB 34.628 34.628 34.924 -0.296 RESID 21 (V): H 7.850 7.850 8.087 -0.237 RESID 22 (S): N 121.709 121.709 117.598 4.111 RESID 22 (S): HA 4.589 4.589 4.535 0.054 RESID 22 (S): C 170.922 170.922 174.118 -3.196 RESID 22 (S): CA 59.316 59.316 59.649 -0.333 RESID 22 (S): CB 64.576 64.576 63.440 1.136 RESID 22 (S): H 8.671 8.671 8.755 -0.084 RESID 23 (R): N 120.473 120.473 119.754 0.719 RESID 23 (R): HA 4.579 4.579 4.448 0.131 RESID 23 (R): C 171.215 171.215 174.004 -2.789 RESID 23 (R): CA 55.396 55.396 55.426 -0.030 RESID 23 (R): CB 32.391 32.391 31.980 0.411 RESID 23 (R): H 7.828 7.828 7.575 0.253 RESID 24 (I): N 120.563 120.563 123.714 -3.151 RESID 24 (I): HA 4.435 4.435 4.727 -0.292 RESID 24 (I): C 176.100 176.100 176.321 -0.221 RESID 24 (I): CA 62.503 62.503 60.102 2.401 RESID 24 (I): CB 39.509 39.509 37.291 2.218 RESID 24 (I): H 8.085 8.085 8.461 -0.376 RESID 25 (K): N 127.474 127.474 126.549 0.925 RESID 25 (K): HA 4.771 4.771 4.668 0.103 RESID 25 (K): C 173.336 173.336 174.449 -1.113 RESID 25 (K): CA 55.120 55.120 54.775 0.345 RESID 25 (K): CB 35.825 35.825 35.795 0.030 RESID 25 (K): H 8.526 8.526 8.201 0.325 RESID 26 (T): N 114.644 114.644 112.037 2.607 RESID 26 (T): HA 5.512 5.512 5.515 -0.003 RESID 26 (T): C 169.422 169.422 173.627 -4.205 RESID 26 (T): CA 60.264 60.264 60.014 0.250 RESID 26 (T): CB 72.098 72.098 70.423 1.675 RESID 26 (T): H 7.998 7.998 7.980 0.018 RESID 27 (Y): N 122.745 122.745 125.445 -2.700 RESID 27 (Y): HA 4.877 4.877 4.632 0.245 RESID 27 (Y): CA 57.331 57.331 57.092 0.239 RESID 27 (Y): CB 42.601 42.601 41.196 1.405 RESID 27 (Y): H 8.848 8.848 8.605 0.243 RESID 28 (T): N 117.167 117.167 120.263 -3.096 RESID 28 (T): HA 5.005 5.005 5.540 -0.535 RESID 28 (T): C 169.027 169.027 173.872 -4.845 RESID 28 (T): CA 61.921 61.921 61.394 0.527 RESID 28 (T): CB 70.988 70.988 69.893 1.095 RESID 28 (T): H 8.532 8.532 8.521 0.011 RESID 29 (I): N 124.474 124.474 128.236 -3.762 RESID 29 (I): HA 4.352 4.352 4.361 -0.009 RESID 29 (I): C 171.747 171.747 175.160 -3.413 RESID 29 (I): CA 60.205 60.205 60.581 -0.376 RESID 29 (I): CB 42.025 42.025 40.220 1.805 RESID 29 (I): H 8.782 8.782 9.028 -0.246 RESID 30 (T): N 120.157 120.157 117.634 2.523 RESID 30 (T): HA 5.143 5.143 4.723 0.420 RESID 30 (T): C 170.054 170.054 173.936 -3.882 RESID 30 (T): CA 60.664 60.664 60.076 0.588 RESID 30 (T): CB 71.397 71.397 68.907 2.490 RESID 30 (T): H 8.475 8.475 8.477 -0.002 RESID 31 (E): N 126.425 126.425 124.709 1.716 RESID 31 (E): HA 4.651 4.651 4.413 0.238 RESID 31 (E): C 176.004 176.004 177.182 -1.178 RESID 31 (E): CA 55.212 55.212 55.825 -0.613 RESID 31 (E): CB 31.637 31.637 28.554 3.083 RESID 31 (E): H 8.589 8.589 8.385 0.204 RESID 32 (G): N 116.534 116.534 114.479 2.055 RESID 32 (G): CA 47.692 47.692 45.057 2.635 RESID 32 (G): H 8.996 8.996 7.925 1.071 RESID 33 (S): HA 4.452 4.452 4.755 -0.303 RESID 33 (S): C 173.267 173.267 173.492 -0.225 RESID 33 (S): CA 59.715 59.715 58.580 1.135 RESID 33 (S): CB 59.715 59.715 61.755 -2.040 RESID 34 (L): N 116.305 116.305 125.011 -8.706 RESID 34 (L): HA 4.661 4.661 4.839 -0.178 RESID 34 (L): C 173.314 173.314 174.527 -1.213 RESID 34 (L): CA 55.304 55.304 55.203 0.101 RESID 34 (L): CB 44.132 44.132 46.546 -2.414 RESID 34 (L): H 8.425 8.425 7.909 0.516 RESID 35 (R): N 127.474 127.474 122.508 4.966 RESID 35 (R): HA 5.191 5.191 5.396 -0.205 RESID 35 (R): C 175.720 175.720 174.176 1.544 RESID 35 (R): CA 55.304 55.304 54.477 0.827 RESID 35 (R): CB 32.808 32.808 34.127 -1.319 RESID 35 (R): H 8.560 8.560 9.175 -0.615 RESID 36 (C): N 122.335 122.335 122.694 -0.359 RESID 36 (C): HA 5.849 5.849 5.715 0.134 RESID 36 (C): CA 55.839 55.839 57.172 -1.333 RESID 36 (C): CB 50.065 50.065 31.101 18.964 RESID 36 (C): H 9.179 9.179 9.009 0.170 RESID 37 (V): N 122.327 122.327 128.171 -5.844 RESID 37 (V): HA 4.753 4.753 5.343 -0.590 RESID 37 (V): CA 61.106 61.106 60.761 0.345 RESID 37 (V): CB 35.159 35.159 35.143 0.016 RESID 37 (V): H 9.308 9.308 9.145 0.163 RESID 38 (I): N 126.295 126.295 127.004 -0.709 RESID 38 (I): HA 4.848 4.848 4.964 -0.116 RESID 38 (I): CA 60.480 60.480 59.994 0.486 RESID 38 (I): CB 40.891 40.891 39.866 1.025 RESID 38 (I): H 9.014 9.014 9.057 -0.043 RESID 39 (F): N 124.882 124.882 127.752 -2.870 RESID 39 (F): HA 5.307 5.307 5.253 0.054 RESID 39 (F): C 174.855 174.855 175.523 -0.668 RESID 39 (F): CA 56.498 56.498 56.736 -0.237 RESID 39 (F): CB 41.507 41.507 40.053 1.454 RESID 39 (F): H 9.700 9.700 9.649 0.051 RESID 40 (I): N 124.722 124.722 127.093 -2.371 RESID 40 (I): HA 4.722 4.722 4.407 0.315 RESID 40 (I): C 173.603 173.603 174.960 -1.357 RESID 40 (I): CA 61.736 61.736 61.124 0.612 RESID 40 (I): CB 38.911 38.911 38.127 0.784 RESID 40 (I): H 9.313 9.313 9.095 0.218 RESID 41 (T): N 116.571 116.571 118.296 -1.725 RESID 41 (T): HA 4.988 4.988 4.877 0.111 RESID 41 (T): C 171.363 171.363 175.177 -3.814 RESID 41 (T): CA 59.776 59.776 59.648 0.128 RESID 41 (T): CB 72.930 72.930 72.108 0.822 RESID 41 (T): H 8.593 8.593 8.903 -0.310 RESID 42 (K): N 116.228 116.228 121.221 -4.993 RESID 42 (K): HA 4.407 4.407 4.560 -0.153 RESID 42 (K): CA 59.500 59.500 57.516 1.984 RESID 42 (K): CB 33.333 33.333 31.444 1.889 RESID 42 (K): H 8.597 8.597 8.868 -0.271 RESID 43 (R): N 113.916 113.916 117.865 -3.949 RESID 43 (R): HA 4.651 4.651 4.534 0.117 RESID 43 (R): C 176.160 176.160 174.432 1.728 RESID 43 (R): CA 55.212 55.212 55.502 -0.290 RESID 43 (R): CB 31.550 31.550 31.819 -0.269 RESID 43 (R): H 7.753 7.753 7.446 0.307 RESID 44 (G): N 107.712 107.712 106.801 0.911 RESID 44 (G): C 163.798 163.798 171.647 -7.849 RESID 44 (G): CA 46.122 46.122 45.764 0.358 RESID 44 (G): H 7.498 7.498 7.644 -0.146 RESID 45 (L): N 120.948 120.948 119.708 1.240 RESID 45 (L): HA 5.531 5.531 5.399 0.132 RESID 45 (L): C 175.801 175.801 174.711 1.090 RESID 45 (L): CA 54.201 54.201 54.202 -0.001 RESID 45 (L): CB 47.446 47.446 47.560 -0.114 RESID 45 (L): H 8.374 8.374 9.093 -0.719 RESID 46 (K): N 124.968 124.968 122.681 2.287 RESID 46 (K): HA 5.333 5.333 5.184 0.149 RESID 46 (K): C 171.169 171.169 174.055 -2.886 RESID 46 (K): CA 55.855 55.855 55.258 0.597 RESID 46 (K): CB 36.746 36.746 36.299 0.447 RESID 46 (K): H 9.115 9.115 9.112 0.003 RESID 47 (V): N 126.006 126.006 126.343 -0.337 RESID 47 (V): HA 5.253 5.253 5.214 0.039 RESID 47 (V): C 173.892 173.892 173.099 0.793 RESID 47 (V): CA 60.940 60.940 59.721 1.219 RESID 47 (V): CB 34.851 34.851 35.519 -0.668 RESID 47 (V): H 9.221 9.221 8.996 0.225 RESID 48 (C): N 123.279 123.279 128.729 -5.450 RESID 48 (C): HA 6.040 6.040 5.351 0.689 RESID 48 (C): C 172.554 172.554 174.024 -1.470 RESID 48 (C): CA 55.181 55.181 57.877 -2.696 RESID 48 (C): CB 48.662 48.662 28.141 20.521 RESID 48 (C): H 9.201 9.201 8.997 0.204 RESID 49 (C): N 119.872 119.872 128.467 -8.595 RESID 49 (C): HA 5.679 5.679 5.418 0.261 RESID 49 (C): CA 56.214 56.214 58.104 -1.890 RESID 49 (C): CB 48.015 48.015 29.567 18.448 RESID 49 (C): H 9.117 9.117 8.753 0.364 RESID 50 (D): N 123.093 123.093 123.197 -0.104 RESID 50 (D): HA 5.162 5.162 5.145 0.017 RESID 50 (D): CA 52.869 52.869 51.802 1.067 RESID 50 (D): CB 42.838 42.838 44.444 -1.606 RESID 50 (D): H 8.837 8.837 9.392 -0.555 RESID 51 (P): HA 4.725 4.725 4.578 0.147 RESID 51 (P): C 178.489 178.489 176.352 2.137 RESID 51 (P): CA 63.575 63.575 63.561 0.014 RESID 51 (P): CB 32.550 32.550 31.448 1.102 RESID 52 (Q): N 120.594 120.594 113.345 7.249 RESID 52 (Q): HA 4.368 4.368 4.051 0.317 RESID 52 (Q): C 175.779 175.779 176.163 -0.384 RESID 52 (Q): CA 56.155 56.155 56.620 -0.465 RESID 52 (Q): CB 30.069 30.069 25.897 4.172 RESID 52 (Q): H 8.504 8.504 8.151 0.353 RESID 53 (A): N 124.936 124.936 121.747 3.189 RESID 53 (A): HA 4.342 4.342 4.090 0.252 RESID 53 (A): CA 53.214 53.214 54.926 -1.712 RESID 53 (A): CB 19.978 19.978 18.988 0.990 RESID 53 (A): H 8.290 8.290 7.967 0.323 RESID 54 (T): N 112.200 112.200 109.045 3.155 RESID 54 (T): HA 4.318 4.318 4.449 -0.131 RESID 54 (T): CA 62.594 62.594 62.221 0.374 RESID 54 (T): CB 70.341 70.341 68.325 2.016 RESID 54 (T): H 8.011 8.011 8.154 -0.143 RESID 55 (W): N 122.937 122.937 121.511 1.426 RESID 55 (W): HA 4.803 4.803 4.819 -0.016 RESID 55 (W): C 176.602 176.602 176.825 -0.223 RESID 55 (W): CA 57.651 57.651 57.679 -0.028 RESID 55 (W): CB 30.105 30.105 30.546 -0.441 RESID 55 (W): H 7.979 7.979 7.737 0.242 RESID 56 (V): N 121.829 121.829 119.427 2.402 RESID 56 (V): HA 4.031 4.031 4.192 -0.161 RESID 56 (V): C 175.779 175.779 176.849 -1.070 RESID 56 (V): CA 63.060 63.060 61.793 1.267 RESID 56 (V): CB 33.012 33.012 33.373 -0.361 RESID 56 (V): H 7.817 7.817 7.684 0.133 RESID 57 (R): N 123.817 123.817 119.228 4.589 RESID 57 (R): HA 4.305 4.305 3.941 0.364 RESID 57 (R): C 176.484 176.484 175.123 1.361 RESID 57 (R): CA 56.741 56.741 57.919 -1.178 RESID 57 (R): CB 31.502 31.502 29.593 1.909 RESID 57 (R): H 8.087 8.087 8.635 -0.548 RESID 58 (D): N 121.452 121.452 118.104 3.348 RESID 58 (D): HA 4.717 4.717 4.467 0.250 RESID 58 (D): C 177.508 177.508 176.552 0.956 RESID 58 (D): CA 54.966 54.966 55.066 -0.100 RESID 58 (D): CB 42.021 42.021 41.083 0.938 RESID 58 (D): H 8.240 8.240 8.218 0.022 RESID 59 (V): N 120.104 120.104 119.490 0.614 RESID 59 (V): HA 4.167 4.167 4.298 -0.131 RESID 59 (V): C 177.636 177.636 174.461 3.175 RESID 59 (V): CA 63.146 63.146 62.357 0.789 RESID 59 (V): CB 33.377 33.377 32.230 1.147 RESID 59 (V): H 8.059 8.059 8.146 -0.087 RESID 60 (V): N 123.394 123.394 115.917 7.477 RESID 60 (V): HA 4.143 4.143 4.399 -0.256 RESID 60 (V): C 177.956 177.956 175.105 2.851 RESID 60 (V): CA 63.452 63.452 60.751 2.701 RESID 60 (V): CB 33.012 33.012 33.695 -0.683 RESID 60 (V): H 8.115 8.115 7.487 0.628 RESID 61 (R): N 124.402 124.402 124.470 -0.068 RESID 61 (R): HA 4.633 4.633 4.330 0.303 RESID 61 (R): C 177.786 177.786 176.680 1.106 RESID 61 (R): CA 56.713 56.713 56.796 -0.083 RESID 61 (R): CB 31.306 31.306 30.516 0.790 RESID 61 (R): H 8.350 8.350 8.605 -0.255 RESID 62 (S): N 121.629 121.629 116.306 5.323 RESID 62 (S): HA 4.579 4.579 4.557 0.022 RESID 62 (S): C 177.687 177.687 174.104 3.583 RESID 62 (S): CA 56.270 56.270 57.804 -1.534 RESID 62 (S): CB 70.537 70.537 63.428 7.109 RESID 62 (S): H 8.253 8.253 8.082 0.171 RESID 63 (M): N 121.452 121.452 126.766 -5.314 RESID 63 (M): HA 4.706 4.706 4.572 0.134 RESID 63 (M): C 177.252 177.252 174.978 2.274 RESID 63 (M): CA 54.861 54.861 54.696 0.165 RESID 63 (M): CB 31.514 31.514 32.629 -1.115 RESID 63 (M): H 8.245 8.245 8.642 -0.397 RESID 64 (D): N 120.811 120.811 126.267 -5.456 RESID 64 (D): C 177.786 177.786 175.431 2.355 RESID 64 (D): CA 56.468 56.468 54.209 2.259 RESID 64 (D): CB 33.377 33.377 41.492 -8.115 RESID 64 (D): H 8.251 8.251 8.571 -0.320 RESID 65 (R): N 120.563 120.563 124.999 -4.436 RESID 65 (R): HA 4.469 4.469 4.641 -0.172 RESID 65 (R): C 179.397 179.397 175.358 4.039 RESID 65 (R): CA 57.080 57.080 55.807 1.272 RESID 65 (R): CB 33.510 33.510 30.774 2.736 RESID 65 (R): H 8.145 8.145 8.614 -0.469 N HA C CA CB H RESID 3 (S): -0.397 ----- -2.281 3.374 -0.025 -0.106 RESID 4 (E): -1.527 ----- 2.887 2.073 -1.425 -0.000 RESID 5 (V): -2.154 0.113 ----- 0.117 2.122 -0.282 RESID 6 (S): -1.098 -0.091 ----- 1.049 -0.247 0.210 RESID 7 (D): -0.562 0.106 1.846 0.651 1.867 0.116 RESID 8 (K): -2.377 -0.114 1.742 1.116 -2.297 0.279 RESID 9 (R): 0.076 0.368 2.848 0.134 3.389 -0.881 RESID 10 (T): -1.703 0.007 ----- -4.506 -4.084 0.052 RESID 11 (C): -0.361 0.981 -4.420 -1.619 13.816 0.038 RESID 12 (V): -2.385 0.040 ----- 0.278 0.063 -0.157 RESID 13 (S): -1.523 0.355 ----- 0.728 2.468 0.196 RESID 14 (L): -2.076 0.122 0.327 1.039 1.694 -0.092 RESID 15 (T): 0.840 0.262 -2.344 0.846 0.130 0.213 RESID 16 (T): -1.017 0.001 ----- 1.677 1.486 -0.056 RESID 17 (Q): -1.409 0.439 ----- -1.789 0.748 -0.451 RESID 18 (R): 3.100 0.081 3.571 1.262 -1.217 0.192 RESID 19 (L): -1.470 ----- ----- 1.208 -1.885 0.310 RESID 20 (P): ----- 0.257 1.253 0.119 -2.568 ----- RESID 21 (V): 1.429 -0.419 ----- 0.639 -0.296 -0.237 RESID 22 (S): 4.111 0.054 -3.196 -0.333 1.136 -0.084 RESID 23 (R): 0.719 0.131 -2.789 -0.030 0.411 0.253 RESID 24 (I): -3.151 -0.292 -0.221 2.401 2.218 -0.376 RESID 25 (K): 0.925 0.103 -1.113 0.345 0.030 0.325 RESID 26 (T): 2.607 -0.003 -4.205 0.250 1.675 0.018 RESID 27 (Y): -2.700 0.245 ----- 0.239 1.405 0.243 RESID 28 (T): -3.096 -0.535 -4.845 0.527 1.095 0.011 RESID 29 (I): -3.762 -0.009 -3.413 -0.376 1.805 -0.246 RESID 30 (T): 2.523 0.420 -3.882 0.588 2.490 -0.002 RESID 31 (E): 1.716 0.238 -1.178 -0.613 3.083 0.204 RESID 32 (G): 2.055 ----- ----- 2.635 ----- 1.071 RESID 33 (S): ----- -0.303 -0.225 1.135 -2.040 ----- RESID 34 (L): -8.706 -0.178 -1.213 0.101 -2.414 0.516 RESID 35 (R): 4.966 -0.205 1.544 0.827 -1.319 -0.615 RESID 36 (C): -0.359 0.134 ----- -1.333 18.964 0.170 RESID 37 (V): -5.844 -0.590 ----- 0.345 0.016 0.163 RESID 38 (I): -0.709 -0.116 ----- 0.486 1.025 -0.043 RESID 39 (F): -2.870 0.054 -0.668 -0.237 1.454 0.051 RESID 40 (I): -2.371 0.315 -1.357 0.612 0.784 0.218 RESID 41 (T): -1.725 0.111 -3.814 0.128 0.822 -0.310 RESID 42 (K): -4.993 -0.153 ----- 1.984 1.889 -0.271 RESID 43 (R): -3.949 0.117 1.728 -0.290 -0.269 0.307 RESID 44 (G): 0.911 ----- -7.849 0.358 ----- -0.146 RESID 45 (L): 1.240 0.132 1.090 -0.001 -0.114 -0.719 RESID 46 (K): 2.287 0.149 -2.886 0.597 0.447 0.003 RESID 47 (V): -0.337 0.039 0.793 1.219 -0.668 0.225 RESID 48 (C): -5.450 0.689 -1.470 -2.696 20.521 0.204 RESID 49 (C): -8.595 0.261 ----- -1.890 18.448 0.364 RESID 50 (D): -0.104 0.017 ----- 1.067 -1.606 -0.555 RESID 51 (P): ----- 0.147 2.137 0.014 1.102 ----- RESID 52 (Q): 7.249 0.317 -0.384 -0.465 4.172 0.353 RESID 53 (A): 3.189 0.252 ----- -1.712 0.990 0.323 RESID 54 (T): 3.155 -0.131 ----- 0.374 2.016 -0.143 RESID 55 (W): 1.426 -0.016 -0.223 -0.028 -0.441 0.242 RESID 56 (V): 2.402 -0.161 -1.070 1.267 -0.361 0.133 RESID 57 (R): 4.589 0.364 1.361 -1.178 1.909 -0.548 RESID 58 (D): 3.348 0.250 0.956 -0.100 0.938 0.022 RESID 59 (V): 0.614 -0.131 3.175 0.789 1.147 -0.087 RESID 60 (V): 7.477 -0.256 2.851 2.701 -0.683 0.628 RESID 61 (R): -0.068 0.303 1.106 -0.083 0.790 -0.255 RESID 62 (S): 5.323 0.022 3.583 -1.534 7.109 0.171 RESID 63 (M): -5.314 0.134 2.274 0.165 -1.115 -0.397 RESID 64 (D): -5.456 ----- 2.355 2.259 -8.115 -0.320 RESID 65 (R): -4.436 -0.172 4.039 1.272 2.736 -0.469 DATA CS_STAT_INFO N RMS: 3.430 ppm Count: 60 Average Difference: 0.430 +/- 3.431 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 61 Average Difference: -0.083 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 2.689 ppm Count: 45 Average Difference: 0.215 +/- 2.711 ppm DATA CS_STAT_INFO CA RMS: 1.671 ppm Count: 64 Average Difference: -0.442 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 5.104 ppm Count: 61 Average Difference: -1.594 +/- 4.889 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 60 Average Difference: 0.000 +/- 0.340 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.878 1.455 RESID 2 (G): CA 52.881 52.881 45.681 7.199 RESID 3 (S): N 119.606 119.606 116.116 3.490 RESID 3 (S): C 171.619 171.619 174.151 -2.532 RESID 3 (S): CA 62.684 62.684 58.525 4.159 RESID 3 (S): CB 62.684 62.684 63.464 -0.780 RESID 3 (S): H 8.031 8.031 7.998 0.033 RESID 4 (E): N 122.937 122.937 120.875 2.062 RESID 4 (E): C 178.452 178.452 174.837 3.615 RESID 4 (E): CA 57.387 57.387 56.547 0.840 RESID 4 (E): CB 30.575 30.575 29.163 1.412 RESID 4 (E): H 7.979 7.979 8.148 -0.169 RESID 5 (V): N 120.522 120.522 118.719 1.803 RESID 5 (V): HA 4.269 4.269 4.471 -0.202 RESID 5 (V): CA 62.840 62.840 60.555 2.285 RESID 5 (V): CB 33.194 33.194 34.280 -1.086 RESID 5 (V): H 8.185 8.185 7.719 0.466 RESID 6 (S): N 119.109 119.109 117.014 2.095 RESID 6 (S): HA 4.560 4.560 4.359 0.201 RESID 6 (S): CA 58.826 58.826 58.890 -0.064 RESID 6 (S): CB 64.865 64.865 63.049 1.816 RESID 6 (S): H 8.340 8.340 8.459 -0.119 RESID 7 (D): N 122.786 122.786 129.052 -6.266 RESID 7 (D): HA 4.706 4.706 4.752 -0.046 RESID 7 (D): C 177.572 177.572 174.661 2.911 RESID 7 (D): CA 54.936 54.936 54.104 0.832 RESID 7 (D): CB 41.984 41.984 40.955 1.029 RESID 7 (D): H 8.347 8.347 8.531 -0.184 RESID 8 (K): N 119.939 119.939 121.155 -1.216 RESID 8 (K): HA 4.407 4.407 4.286 0.121 RESID 8 (K): C 178.323 178.323 174.732 3.591 RESID 8 (K): CA 56.844 56.844 56.097 0.747 RESID 8 (K): CB 31.076 31.076 34.549 -3.473 RESID 8 (K): H 8.060 8.060 7.687 0.373 RESID 9 (R): N 121.813 121.813 122.451 -0.638 RESID 9 (R): HA 4.469 4.469 4.466 0.003 RESID 9 (R): C 178.148 178.148 175.376 2.772 RESID 9 (R): CA 56.779 56.779 55.798 0.981 RESID 9 (R): CB 31.062 31.062 29.734 1.328 RESID 9 (R): H 8.352 8.352 8.601 -0.249 RESID 10 (T): N 116.680 116.680 117.759 -1.079 RESID 10 (T): HA 4.487 4.487 4.469 0.018 RESID 10 (T): CA 59.286 59.286 61.602 -2.316 RESID 10 (T): CB 64.412 64.412 69.808 -5.396 RESID 10 (T): H 8.263 8.263 7.805 0.458 RESID 11 (C): N 124.443 124.443 124.179 0.264 RESID 11 (C): HA 6.292 6.292 5.162 1.130 RESID 11 (C): C 169.873 169.873 174.415 -4.542 RESID 11 (C): CA 55.610 55.610 57.819 -2.209 RESID 11 (C): CB 44.241 44.241 30.210 14.031 RESID 11 (C): H 8.166 8.166 8.679 -0.513 RESID 12 (V): N 118.379 118.379 121.192 -2.813 RESID 12 (V): HA 4.713 4.713 4.628 0.085 RESID 12 (V): CA 60.970 60.970 60.839 0.131 RESID 12 (V): CB 35.720 35.720 35.037 0.683 RESID 12 (V): H 9.190 9.190 9.290 -0.100 RESID 13 (S): N 118.231 118.231 119.697 -1.466 RESID 13 (S): HA 5.457 5.457 5.339 0.118 RESID 13 (S): CA 57.815 57.815 56.848 0.967 RESID 13 (S): CB 66.744 66.744 65.069 1.676 RESID 13 (S): H 8.477 8.477 8.214 0.263 RESID 14 (L): N 125.590 125.590 125.462 0.128 RESID 14 (L): HA 4.816 4.816 4.780 0.036 RESID 14 (L): C 176.497 176.497 176.156 0.341 RESID 14 (L): CA 55.068 55.068 53.941 1.127 RESID 14 (L): CB 45.750 45.750 45.670 0.080 RESID 14 (L): H 9.031 9.031 9.100 -0.069 RESID 15 (T): N 121.083 121.083 114.093 6.990 RESID 15 (T): HA 4.870 4.870 4.776 0.094 RESID 15 (T): C 171.445 171.445 173.928 -2.483 RESID 15 (T): CA 62.607 62.607 60.907 1.700 RESID 15 (T): CB 70.127 70.127 69.782 0.345 RESID 15 (T): H 8.684 8.684 8.368 0.316 RESID 16 (T): N 117.142 117.142 117.253 -0.111 RESID 16 (T): HA 4.724 4.724 4.552 0.172 RESID 16 (T): CA 61.091 61.091 59.956 1.135 RESID 16 (T): CB 71.260 71.260 69.844 1.416 RESID 16 (T): H 8.114 8.114 8.344 -0.230 RESID 17 (Q): N 119.423 119.423 122.678 -3.255 RESID 17 (Q): HA 4.497 4.497 4.157 0.340 RESID 17 (Q): CA 56.561 56.561 56.292 0.269 RESID 17 (Q): CB 29.844 29.844 27.349 2.495 RESID 17 (Q): H 8.260 8.260 8.613 -0.353 RESID 18 (R): N 119.630 119.630 117.178 2.452 RESID 18 (R): HA 4.507 4.507 3.808 0.699 RESID 18 (R): C 177.434 177.434 174.951 2.483 RESID 18 (R): CA 57.111 57.111 56.830 0.281 RESID 18 (R): CB 30.895 30.895 27.560 3.335 RESID 18 (R): H 8.190 8.190 8.311 -0.121 RESID 19 (L): N 125.797 125.797 124.132 1.665 RESID 19 (L): CA 52.241 52.241 51.500 0.741 RESID 19 (L): CB 43.403 43.403 44.489 -1.086 RESID 19 (L): H 8.674 8.674 8.040 0.634 RESID 20 (P): HA 4.788 4.788 4.538 0.250 RESID 20 (P): C 177.352 177.352 175.747 1.605 RESID 20 (P): CA 63.146 63.146 62.960 0.186 RESID 20 (P): CB 29.492 29.492 31.967 -2.475 RESID 21 (V): N 119.308 119.308 117.988 1.320 RESID 21 (V): HA 4.138 4.138 4.522 -0.384 RESID 21 (V): CA 61.308 61.308 60.438 0.870 RESID 21 (V): CB 34.628 34.628 34.466 0.162 RESID 21 (V): H 7.850 7.850 7.651 0.199 RESID 22 (S): N 121.709 121.709 117.399 4.310 RESID 22 (S): HA 4.589 4.589 4.497 0.092 RESID 22 (S): C 170.922 170.922 174.254 -3.332 RESID 22 (S): CA 59.316 59.316 59.867 -0.551 RESID 22 (S): CB 64.576 64.576 63.458 1.118 RESID 22 (S): H 8.671 8.671 8.557 0.114 RESID 23 (R): N 120.473 120.473 120.629 -0.156 RESID 23 (R): HA 4.579 4.579 4.437 0.142 RESID 23 (R): C 171.215 171.215 174.418 -3.203 RESID 23 (R): CA 55.396 55.396 55.333 0.063 RESID 23 (R): CB 32.391 32.391 32.373 0.018 RESID 23 (R): H 7.828 7.828 7.672 0.156 RESID 24 (I): N 120.563 120.563 124.332 -3.769 RESID 24 (I): HA 4.435 4.435 4.561 -0.126 RESID 24 (I): C 176.100 176.100 176.262 -0.162 RESID 24 (I): CA 62.503 62.503 60.344 2.159 RESID 24 (I): CB 39.509 39.509 37.287 2.222 RESID 24 (I): H 8.085 8.085 8.468 -0.383 RESID 25 (K): N 127.474 127.474 127.180 0.294 RESID 25 (K): HA 4.771 4.771 4.690 0.081 RESID 25 (K): C 173.336 173.336 174.862 -1.526 RESID 25 (K): CA 55.120 55.120 54.627 0.493 RESID 25 (K): CB 35.825 35.825 35.660 0.165 RESID 25 (K): H 8.526 8.526 8.045 0.481 RESID 26 (T): N 114.644 114.644 112.703 1.941 RESID 26 (T): HA 5.512 5.512 5.236 0.276 RESID 26 (T): C 169.422 169.422 173.696 -4.274 RESID 26 (T): CA 60.264 60.264 59.596 0.668 RESID 26 (T): CB 72.098 72.098 70.224 1.874 RESID 26 (T): H 7.998 7.998 8.022 -0.024 RESID 27 (Y): N 122.745 122.745 125.749 -3.004 RESID 27 (Y): HA 4.877 4.877 4.634 0.243 RESID 27 (Y): CA 57.331 57.331 57.034 0.297 RESID 27 (Y): CB 42.601 42.601 41.073 1.528 RESID 27 (Y): H 8.848 8.848 8.815 0.033 RESID 28 (T): N 117.167 117.167 120.844 -3.677 RESID 28 (T): HA 5.005 5.005 5.328 -0.323 RESID 28 (T): C 169.027 169.027 173.880 -4.853 RESID 28 (T): CA 61.921 61.921 61.676 0.245 RESID 28 (T): CB 70.988 70.988 69.757 1.231 RESID 28 (T): H 8.532 8.532 8.618 -0.086 RESID 29 (I): N 124.474 124.474 129.048 -4.574 RESID 29 (I): HA 4.352 4.352 4.385 -0.033 RESID 29 (I): C 171.747 171.747 175.108 -3.361 RESID 29 (I): CA 60.205 60.205 60.542 -0.337 RESID 29 (I): CB 42.025 42.025 40.333 1.692 RESID 29 (I): H 8.782 8.782 9.218 -0.436 RESID 30 (T): N 120.157 120.157 119.532 0.625 RESID 30 (T): HA 5.143 5.143 5.396 -0.253 RESID 30 (T): C 170.054 170.054 174.357 -4.303 RESID 30 (T): CA 60.664 60.664 59.888 0.776 RESID 30 (T): CB 71.397 71.397 69.344 2.054 RESID 30 (T): H 8.475 8.475 8.632 -0.157 RESID 31 (E): N 126.425 126.425 126.066 0.359 RESID 31 (E): HA 4.651 4.651 4.479 0.172 RESID 31 (E): C 176.004 176.004 176.551 -0.547 RESID 31 (E): CA 55.212 55.212 55.129 0.083 RESID 31 (E): CB 31.637 31.637 29.680 1.956 RESID 31 (E): H 8.589 8.589 7.979 0.610 RESID 32 (G): N 116.534 116.534 114.769 1.765 RESID 32 (G): CA 47.692 47.692 45.348 2.344 RESID 32 (G): H 8.996 8.996 8.736 0.260 RESID 33 (S): HA 4.452 4.452 4.094 0.358 RESID 33 (S): C 173.267 173.267 173.138 0.129 RESID 33 (S): CA 59.715 59.715 58.988 0.727 RESID 33 (S): CB 59.715 59.715 63.346 -3.631 RESID 34 (L): N 116.305 116.305 120.142 -3.837 RESID 34 (L): HA 4.661 4.661 4.543 0.118 RESID 34 (L): C 173.314 173.314 174.923 -1.609 RESID 34 (L): CA 55.304 55.304 54.123 1.181 RESID 34 (L): CB 44.132 44.132 43.752 0.380 RESID 34 (L): H 8.425 8.425 7.568 0.857 RESID 35 (R): N 127.474 127.474 124.947 2.527 RESID 35 (R): HA 5.191 5.191 5.389 -0.198 RESID 35 (R): C 175.720 175.720 175.246 0.474 RESID 35 (R): CA 55.304 55.304 54.625 0.679 RESID 35 (R): CB 32.808 32.808 32.234 0.574 RESID 35 (R): H 8.560 8.560 9.118 -0.558 RESID 36 (C): N 122.335 122.335 124.109 -1.774 RESID 36 (C): HA 5.849 5.849 5.383 0.466 RESID 36 (C): CA 55.839 55.839 58.267 -2.428 RESID 36 (C): CB 50.065 50.065 30.223 19.842 RESID 36 (C): H 9.179 9.179 9.284 -0.105 RESID 37 (V): N 122.327 122.327 123.664 -1.337 RESID 37 (V): HA 4.753 4.753 5.464 -0.711 RESID 37 (V): CA 61.106 61.106 60.867 0.239 RESID 37 (V): CB 35.159 35.159 35.324 -0.165 RESID 37 (V): H 9.308 9.308 9.533 -0.225 RESID 38 (I): N 126.295 126.295 126.470 -0.175 RESID 38 (I): HA 4.848 4.848 5.069 -0.221 RESID 38 (I): CA 60.480 60.480 60.107 0.373 RESID 38 (I): CB 40.891 40.891 40.029 0.862 RESID 38 (I): H 9.014 9.014 9.052 -0.038 RESID 39 (F): N 124.882 124.882 127.263 -2.381 RESID 39 (F): HA 5.307 5.307 5.415 -0.108 RESID 39 (F): C 174.855 174.855 175.834 -0.979 RESID 39 (F): CA 56.498 56.498 56.016 0.482 RESID 39 (F): CB 41.507 41.507 40.093 1.414 RESID 39 (F): H 9.700 9.700 9.663 0.037 RESID 40 (I): N 124.722 124.722 126.813 -2.091 RESID 40 (I): HA 4.722 4.722 4.393 0.329 RESID 40 (I): C 173.603 173.603 175.143 -1.540 RESID 40 (I): CA 61.736 61.736 61.323 0.413 RESID 40 (I): CB 38.911 38.911 38.037 0.874 RESID 40 (I): H 9.313 9.313 9.051 0.262 RESID 41 (T): N 116.571 116.571 118.283 -1.712 RESID 41 (T): HA 4.988 4.988 4.861 0.127 RESID 41 (T): C 171.363 171.363 175.263 -3.900 RESID 41 (T): CA 59.776 59.776 59.729 0.047 RESID 41 (T): CB 72.930 72.930 72.080 0.850 RESID 41 (T): H 8.593 8.593 8.716 -0.123 RESID 42 (K): N 116.228 116.228 120.711 -4.483 RESID 42 (K): HA 4.407 4.407 4.547 -0.140 RESID 42 (K): CA 59.500 59.500 57.944 1.556 RESID 42 (K): CB 33.333 33.333 31.701 1.632 RESID 42 (K): H 8.597 8.597 8.852 -0.255 RESID 43 (R): N 113.916 113.916 116.084 -2.168 RESID 43 (R): HA 4.651 4.651 4.634 0.017 RESID 43 (R): C 176.160 176.160 175.088 1.072 RESID 43 (R): CA 55.212 55.212 55.607 -0.395 RESID 43 (R): CB 31.550 31.550 33.195 -1.645 RESID 43 (R): H 7.753 7.753 7.515 0.238 RESID 44 (G): N 107.712 107.712 106.235 1.477 RESID 44 (G): C 163.798 163.798 171.999 -8.201 RESID 44 (G): CA 46.122 46.122 45.645 0.477 RESID 44 (G): H 7.498 7.498 7.608 -0.110 RESID 45 (L): N 120.948 120.948 119.914 1.034 RESID 45 (L): HA 5.531 5.531 5.227 0.304 RESID 45 (L): C 175.801 175.801 174.724 1.077 RESID 45 (L): CA 54.201 54.201 54.033 0.168 RESID 45 (L): CB 47.446 47.446 47.116 0.330 RESID 45 (L): H 8.374 8.374 9.021 -0.647 RESID 46 (K): N 124.968 124.968 124.513 0.455 RESID 46 (K): HA 5.333 5.333 5.063 0.270 RESID 46 (K): C 171.169 171.169 174.284 -3.115 RESID 46 (K): CA 55.855 55.855 55.115 0.740 RESID 46 (K): CB 36.746 36.746 35.695 1.051 RESID 46 (K): H 9.115 9.115 8.908 0.207 RESID 47 (V): N 126.006 126.006 127.291 -1.285 RESID 47 (V): HA 5.253 5.253 5.248 0.005 RESID 47 (V): C 173.892 173.892 173.396 0.496 RESID 47 (V): CA 60.940 60.940 59.805 1.135 RESID 47 (V): CB 34.851 34.851 34.641 0.210 RESID 47 (V): H 9.221 9.221 9.044 0.177 RESID 48 (C): N 123.279 123.279 128.510 -5.231 RESID 48 (C): HA 6.040 6.040 5.253 0.787 RESID 48 (C): C 172.554 172.554 172.707 -0.153 RESID 48 (C): CA 55.181 55.181 57.330 -2.148 RESID 48 (C): CB 48.662 48.662 30.071 18.591 RESID 48 (C): H 9.201 9.201 9.375 -0.174 RESID 49 (C): N 119.872 119.872 125.366 -5.494 RESID 49 (C): HA 5.679 5.679 5.282 0.397 RESID 49 (C): CA 56.214 56.214 58.604 -2.390 RESID 49 (C): CB 48.015 48.015 31.572 16.443 RESID 49 (C): H 9.117 9.117 8.990 0.127 RESID 50 (D): N 123.093 123.093 124.920 -1.827 RESID 50 (D): HA 5.162 5.162 5.399 -0.237 RESID 50 (D): CA 52.869 52.869 51.748 1.121 RESID 50 (D): CB 42.838 42.838 44.559 -1.721 RESID 50 (D): H 8.837 8.837 9.242 -0.405 RESID 51 (P): HA 4.725 4.725 4.500 0.225 RESID 51 (P): C 178.489 178.489 176.914 1.575 RESID 51 (P): CA 63.575 63.575 63.721 -0.146 RESID 51 (P): CB 32.550 32.550 31.193 1.357 RESID 52 (Q): N 120.594 120.594 115.084 5.510 RESID 52 (Q): HA 4.368 4.368 4.043 0.325 RESID 52 (Q): C 175.779 175.779 175.635 0.144 RESID 52 (Q): CA 56.155 56.155 57.694 -1.539 RESID 52 (Q): CB 30.069 30.069 26.837 3.232 RESID 52 (Q): H 8.504 8.504 8.263 0.241 RESID 53 (A): N 124.936 124.936 120.072 4.864 RESID 53 (A): HA 4.342 4.342 3.838 0.504 RESID 53 (A): CA 53.214 53.214 52.809 0.405 RESID 53 (A): CB 19.978 19.978 18.263 1.715 RESID 53 (A): H 8.290 8.290 7.797 0.493 RESID 54 (T): N 112.200 112.200 111.893 0.307 RESID 54 (T): HA 4.318 4.318 4.146 0.172 RESID 54 (T): CA 62.594 62.594 62.247 0.347 RESID 54 (T): CB 70.341 70.341 68.633 1.708 RESID 54 (T): H 8.011 8.011 8.056 -0.045 RESID 55 (W): N 122.937 122.937 127.610 -4.673 RESID 55 (W): HA 4.803 4.803 4.676 0.127 RESID 55 (W): C 176.602 176.602 177.207 -0.605 RESID 55 (W): CA 57.651 57.651 56.347 1.304 RESID 55 (W): CB 30.105 30.105 29.632 0.473 RESID 55 (W): H 7.979 7.979 8.686 -0.707 RESID 56 (V): N 121.829 121.829 117.019 4.810 RESID 56 (V): HA 4.031 4.031 3.500 0.531 RESID 56 (V): C 175.779 175.779 176.679 -0.900 RESID 56 (V): CA 63.060 63.060 64.706 -1.646 RESID 56 (V): CB 33.012 33.012 31.028 1.984 RESID 56 (V): H 7.817 7.817 8.085 -0.268 RESID 57 (R): N 123.817 123.817 119.251 4.566 RESID 57 (R): HA 4.305 4.305 4.592 -0.287 RESID 57 (R): C 176.484 176.484 176.294 0.190 RESID 57 (R): CA 56.741 56.741 55.937 0.804 RESID 57 (R): CB 31.502 31.502 31.265 0.237 RESID 57 (R): H 8.087 8.087 8.242 -0.155 RESID 58 (D): N 121.452 121.452 121.552 -0.100 RESID 58 (D): HA 4.717 4.717 4.600 0.117 RESID 58 (D): C 177.508 177.508 176.113 1.395 RESID 58 (D): CA 54.966 54.966 54.592 0.374 RESID 58 (D): CB 42.021 42.021 41.816 0.205 RESID 58 (D): H 8.240 8.240 8.129 0.111 RESID 59 (V): N 120.104 120.104 124.849 -4.745 RESID 59 (V): HA 4.167 4.167 3.872 0.295 RESID 59 (V): C 177.636 177.636 174.391 3.245 RESID 59 (V): CA 63.146 63.146 62.205 0.941 RESID 59 (V): CB 33.377 33.377 32.865 0.511 RESID 59 (V): H 8.059 8.059 8.430 -0.371 RESID 60 (V): N 123.394 123.394 117.858 5.536 RESID 60 (V): HA 4.143 4.143 3.750 0.393 RESID 60 (V): C 177.956 177.956 173.480 4.476 RESID 60 (V): CA 63.452 63.452 62.410 1.042 RESID 60 (V): CB 33.012 33.012 30.679 2.333 RESID 60 (V): H 8.115 8.115 7.987 0.128 RESID 61 (R): N 124.402 124.402 123.647 0.755 RESID 61 (R): HA 4.633 4.633 4.876 -0.243 RESID 61 (R): C 177.786 177.786 174.813 2.973 RESID 61 (R): CA 56.713 56.713 55.075 1.638 RESID 61 (R): CB 31.306 31.306 32.697 -1.391 RESID 61 (R): H 8.350 8.350 7.989 0.361 RESID 62 (S): N 121.629 121.629 117.572 4.057 RESID 62 (S): HA 4.579 4.579 4.647 -0.068 RESID 62 (S): C 177.687 177.687 173.104 4.583 RESID 62 (S): CA 56.270 56.270 57.701 -1.431 RESID 62 (S): CB 70.537 70.537 65.118 5.419 RESID 62 (S): H 8.253 8.253 8.596 -0.343 RESID 63 (M): N 121.452 121.452 125.103 -3.651 RESID 63 (M): HA 4.706 4.706 4.486 0.220 RESID 63 (M): C 177.252 177.252 175.271 1.981 RESID 63 (M): CA 54.861 54.861 55.330 -0.469 RESID 63 (M): CB 31.514 31.514 32.531 -1.017 RESID 63 (M): H 8.245 8.245 8.483 -0.238 RESID 64 (D): N 120.811 120.811 124.793 -3.982 RESID 64 (D): C 177.786 177.786 176.037 1.749 RESID 64 (D): CA 56.468 56.468 53.455 3.013 RESID 64 (D): CB 33.377 33.377 42.947 -9.570 RESID 64 (D): H 8.251 8.251 8.415 -0.164 RESID 65 (R): N 120.563 120.563 121.724 -1.161 RESID 65 (R): HA 4.469 4.469 4.560 -0.091 RESID 65 (R): C 179.397 179.397 176.436 2.961 RESID 65 (R): CA 57.080 57.080 55.958 1.122 RESID 65 (R): CB 33.510 33.510 30.783 2.727 RESID 65 (R): H 8.145 8.145 8.530 -0.385 N HA C CA CB H RESID 3 (S): 3.490 ----- -2.532 4.159 -0.780 0.033 RESID 4 (E): 2.062 ----- 3.615 0.840 1.412 -0.169 RESID 5 (V): 1.803 -0.202 ----- 2.285 -1.086 0.466 RESID 6 (S): 2.095 0.201 ----- -0.064 1.816 -0.119 RESID 7 (D): -6.266 -0.046 2.911 0.832 1.029 -0.184 RESID 8 (K): -1.216 0.121 3.591 0.747 -3.473 0.373 RESID 9 (R): -0.638 0.003 2.772 0.981 1.328 -0.249 RESID 10 (T): -1.079 0.018 ----- -2.316 -5.396 0.458 RESID 11 (C): 0.264 1.130 -4.542 -2.209 14.031 -0.513 RESID 12 (V): -2.813 0.085 ----- 0.131 0.683 -0.100 RESID 13 (S): -1.466 0.118 ----- 0.967 1.676 0.263 RESID 14 (L): 0.128 0.036 0.341 1.127 0.080 -0.069 RESID 15 (T): 6.990 0.094 -2.483 1.700 0.345 0.316 RESID 16 (T): -0.111 0.172 ----- 1.135 1.416 -0.230 RESID 17 (Q): -3.255 0.340 ----- 0.269 2.495 -0.353 RESID 18 (R): 2.452 0.699 2.483 0.281 3.335 -0.121 RESID 19 (L): 1.665 ----- ----- 0.741 -1.086 0.634 RESID 20 (P): ----- 0.250 1.605 0.186 -2.475 ----- RESID 21 (V): 1.320 -0.384 ----- 0.870 0.162 0.199 RESID 22 (S): 4.310 0.092 -3.332 -0.551 1.118 0.114 RESID 23 (R): -0.156 0.142 -3.203 0.063 0.018 0.156 RESID 24 (I): -3.769 -0.126 -0.162 2.159 2.222 -0.383 RESID 25 (K): 0.294 0.081 -1.526 0.493 0.165 0.481 RESID 26 (T): 1.941 0.276 -4.274 0.668 1.874 -0.024 RESID 27 (Y): -3.004 0.243 ----- 0.297 1.528 0.033 RESID 28 (T): -3.677 -0.323 -4.853 0.245 1.231 -0.086 RESID 29 (I): -4.574 -0.033 -3.361 -0.337 1.692 -0.436 RESID 30 (T): 0.625 -0.253 -4.303 0.776 2.054 -0.157 RESID 31 (E): 0.359 0.172 -0.547 0.083 1.956 0.610 RESID 32 (G): 1.765 ----- ----- 2.344 ----- 0.260 RESID 33 (S): ----- 0.358 0.129 0.727 -3.631 ----- RESID 34 (L): -3.837 0.118 -1.609 1.181 0.380 0.857 RESID 35 (R): 2.527 -0.198 0.474 0.679 0.574 -0.558 RESID 36 (C): -1.774 0.466 ----- -2.428 19.842 -0.105 RESID 37 (V): -1.337 -0.711 ----- 0.239 -0.165 -0.225 RESID 38 (I): -0.175 -0.221 ----- 0.373 0.862 -0.038 RESID 39 (F): -2.381 -0.108 -0.979 0.482 1.414 0.037 RESID 40 (I): -2.091 0.329 -1.540 0.413 0.874 0.262 RESID 41 (T): -1.712 0.127 -3.900 0.047 0.850 -0.123 RESID 42 (K): -4.483 -0.140 ----- 1.556 1.632 -0.255 RESID 43 (R): -2.168 0.017 1.072 -0.395 -1.645 0.238 RESID 44 (G): 1.477 ----- -8.201 0.477 ----- -0.110 RESID 45 (L): 1.034 0.304 1.077 0.168 0.330 -0.647 RESID 46 (K): 0.455 0.270 -3.115 0.740 1.051 0.207 RESID 47 (V): -1.285 0.005 0.496 1.135 0.210 0.177 RESID 48 (C): -5.231 0.787 -0.153 -2.148 18.591 -0.174 RESID 49 (C): -5.494 0.397 ----- -2.390 16.443 0.127 RESID 50 (D): -1.827 -0.237 ----- 1.121 -1.721 -0.405 RESID 51 (P): ----- 0.225 1.575 -0.146 1.357 ----- RESID 52 (Q): 5.510 0.325 0.144 -1.539 3.232 0.241 RESID 53 (A): 4.864 0.504 ----- 0.405 1.715 0.493 RESID 54 (T): 0.307 0.172 ----- 0.347 1.708 -0.045 RESID 55 (W): -4.673 0.127 -0.605 1.304 0.473 -0.707 RESID 56 (V): 4.810 0.531 -0.900 -1.646 1.984 -0.268 RESID 57 (R): 4.566 -0.287 0.190 0.804 0.237 -0.155 RESID 58 (D): -0.100 0.117 1.395 0.374 0.205 0.111 RESID 59 (V): -4.745 0.295 3.245 0.941 0.511 -0.371 RESID 60 (V): 5.536 0.393 4.476 1.042 2.333 0.128 RESID 61 (R): 0.755 -0.243 2.973 1.638 -1.391 0.361 RESID 62 (S): 4.057 -0.068 4.583 -1.431 5.419 -0.343 RESID 63 (M): -3.651 0.220 1.981 -0.469 -1.017 -0.238 RESID 64 (D): -3.982 ----- 1.749 3.013 -9.570 -0.164 RESID 65 (R): -1.161 -0.091 2.961 1.122 2.727 -0.385 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 60 Average Difference: 0.278 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 61 Average Difference: -0.113 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 2.847 ppm Count: 45 Average Difference: 0.196 +/- 2.872 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 64 Average Difference: -0.529 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 4.958 ppm Count: 61 Average Difference: -1.560 +/- 4.745 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 60 Average Difference: 0.015 +/- 0.330 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 172.353 3.980 RESID 2 (G): CA 52.881 52.881 44.567 8.314 RESID 3 (S): N 119.606 119.606 115.110 4.496 RESID 3 (S): C 171.619 171.619 173.394 -1.775 RESID 3 (S): CA 62.684 62.684 57.867 4.817 RESID 3 (S): CB 62.684 62.684 64.177 -1.493 RESID 3 (S): H 8.031 8.031 8.215 -0.184 RESID 4 (E): N 122.937 122.937 122.822 0.115 RESID 4 (E): C 178.452 178.452 176.428 2.024 RESID 4 (E): CA 57.387 57.387 56.075 1.312 RESID 4 (E): CB 30.575 30.575 28.408 2.167 RESID 4 (E): H 7.979 7.979 8.309 -0.330 RESID 5 (V): N 120.522 120.522 121.423 -0.901 RESID 5 (V): HA 4.269 4.269 4.527 -0.258 RESID 5 (V): CA 62.840 62.840 61.447 1.393 RESID 5 (V): CB 33.194 33.194 32.516 0.678 RESID 5 (V): H 8.185 8.185 7.902 0.283 RESID 6 (S): N 119.109 119.109 119.660 -0.551 RESID 6 (S): HA 4.560 4.560 4.446 0.114 RESID 6 (S): CA 58.826 58.826 60.275 -1.449 RESID 6 (S): CB 64.865 64.865 63.697 1.168 RESID 6 (S): H 8.340 8.340 8.819 -0.479 RESID 7 (D): N 122.786 122.786 122.369 0.417 RESID 7 (D): HA 4.706 4.706 4.719 -0.013 RESID 7 (D): C 177.572 177.572 174.646 2.926 RESID 7 (D): CA 54.936 54.936 54.562 0.374 RESID 7 (D): CB 41.984 41.984 39.594 2.390 RESID 7 (D): H 8.347 8.347 8.336 0.011 RESID 8 (K): N 119.939 119.939 120.316 -0.377 RESID 8 (K): HA 4.407 4.407 4.502 -0.095 RESID 8 (K): C 178.323 178.323 174.483 3.840 RESID 8 (K): CA 56.844 56.844 55.205 1.639 RESID 8 (K): CB 31.076 31.076 35.719 -4.643 RESID 8 (K): H 8.060 8.060 7.963 0.097 RESID 9 (R): N 121.813 121.813 120.274 1.539 RESID 9 (R): HA 4.469 4.469 4.631 -0.162 RESID 9 (R): C 178.148 178.148 176.039 2.109 RESID 9 (R): CA 56.779 56.779 54.804 1.975 RESID 9 (R): CB 31.062 31.062 30.967 0.095 RESID 9 (R): H 8.352 8.352 8.681 -0.329 RESID 10 (T): N 116.680 116.680 117.401 -0.721 RESID 10 (T): HA 4.487 4.487 4.352 0.135 RESID 10 (T): CA 59.286 59.286 62.270 -2.984 RESID 10 (T): CB 64.412 64.412 67.791 -3.379 RESID 10 (T): H 8.263 8.263 8.593 -0.330 RESID 11 (C): N 124.443 124.443 123.218 1.225 RESID 11 (C): HA 6.292 6.292 4.924 1.368 RESID 11 (C): C 169.873 169.873 174.216 -4.343 RESID 11 (C): CA 55.610 55.610 57.739 -2.129 RESID 11 (C): CB 44.241 44.241 31.130 13.111 RESID 11 (C): H 8.166 8.166 7.926 0.240 RESID 12 (V): N 118.379 118.379 120.305 -1.926 RESID 12 (V): HA 4.713 4.713 4.596 0.117 RESID 12 (V): CA 60.970 60.970 60.813 0.157 RESID 12 (V): CB 35.720 35.720 34.671 1.049 RESID 12 (V): H 9.190 9.190 9.236 -0.046 RESID 13 (S): N 118.231 118.231 119.660 -1.429 RESID 13 (S): HA 5.457 5.457 5.109 0.348 RESID 13 (S): CA 57.815 57.815 57.114 0.701 RESID 13 (S): CB 66.744 66.744 65.106 1.637 RESID 13 (S): H 8.477 8.477 8.235 0.242 RESID 14 (L): N 125.590 125.590 126.412 -0.822 RESID 14 (L): HA 4.816 4.816 4.699 0.117 RESID 14 (L): C 176.497 176.497 176.057 0.440 RESID 14 (L): CA 55.068 55.068 54.169 0.900 RESID 14 (L): CB 45.750 45.750 44.880 0.870 RESID 14 (L): H 9.031 9.031 9.259 -0.228 RESID 15 (T): N 121.083 121.083 121.161 -0.078 RESID 15 (T): HA 4.870 4.870 4.762 0.108 RESID 15 (T): C 171.445 171.445 173.843 -2.398 RESID 15 (T): CA 62.607 62.607 62.181 0.426 RESID 15 (T): CB 70.127 70.127 69.454 0.673 RESID 15 (T): H 8.684 8.684 8.579 0.105 RESID 16 (T): N 117.142 117.142 120.193 -3.051 RESID 16 (T): HA 4.724 4.724 4.532 0.192 RESID 16 (T): CA 61.091 61.091 61.203 -0.112 RESID 16 (T): CB 71.260 71.260 70.175 1.085 RESID 16 (T): H 8.114 8.114 8.514 -0.400 RESID 17 (Q): N 119.423 119.423 122.288 -2.865 RESID 17 (Q): HA 4.497 4.497 3.934 0.563 RESID 17 (Q): CA 56.561 56.561 57.245 -0.683 RESID 17 (Q): CB 29.844 29.844 28.500 1.344 RESID 17 (Q): H 8.260 8.260 8.741 -0.481 RESID 18 (R): N 119.630 119.630 116.500 3.130 RESID 18 (R): HA 4.507 4.507 4.588 -0.081 RESID 18 (R): C 177.434 177.434 174.877 2.557 RESID 18 (R): CA 57.111 57.111 55.509 1.602 RESID 18 (R): CB 30.895 30.895 30.655 0.240 RESID 18 (R): H 8.190 8.190 8.491 -0.301 RESID 19 (L): N 125.797 125.797 124.439 1.358 RESID 19 (L): CA 52.241 52.241 52.277 -0.036 RESID 19 (L): CB 43.403 43.403 41.669 1.734 RESID 19 (L): H 8.674 8.674 7.932 0.742 RESID 20 (P): HA 4.788 4.788 4.469 0.319 RESID 20 (P): C 177.352 177.352 175.632 1.720 RESID 20 (P): CA 63.146 63.146 62.660 0.486 RESID 20 (P): CB 29.492 29.492 31.988 -2.496 RESID 21 (V): N 119.308 119.308 117.533 1.775 RESID 21 (V): HA 4.138 4.138 4.372 -0.234 RESID 21 (V): CA 61.308 61.308 60.506 0.802 RESID 21 (V): CB 34.628 34.628 33.849 0.779 RESID 21 (V): H 7.850 7.850 7.767 0.083 RESID 22 (S): N 121.709 121.709 118.486 3.223 RESID 22 (S): HA 4.589 4.589 4.260 0.329 RESID 22 (S): C 170.922 170.922 174.809 -3.887 RESID 22 (S): CA 59.316 59.316 60.698 -1.382 RESID 22 (S): CB 64.576 64.576 63.539 1.037 RESID 22 (S): H 8.671 8.671 8.638 0.033 RESID 23 (R): N 120.473 120.473 119.006 1.467 RESID 23 (R): HA 4.579 4.579 4.407 0.172 RESID 23 (R): C 171.215 171.215 174.765 -3.550 RESID 23 (R): CA 55.396 55.396 54.899 0.497 RESID 23 (R): CB 32.391 32.391 32.952 -0.561 RESID 23 (R): H 7.828 7.828 7.741 0.087 RESID 24 (I): N 120.563 120.563 124.728 -4.165 RESID 24 (I): HA 4.435 4.435 4.460 -0.024 RESID 24 (I): C 176.100 176.100 175.788 0.312 RESID 24 (I): CA 62.503 62.503 59.711 2.792 RESID 24 (I): CB 39.509 39.509 36.272 3.237 RESID 24 (I): H 8.085 8.085 8.432 -0.347 RESID 25 (K): N 127.474 127.474 124.673 2.801 RESID 25 (K): HA 4.771 4.771 4.520 0.251 RESID 25 (K): C 173.336 173.336 175.539 -2.203 RESID 25 (K): CA 55.120 55.120 54.303 0.817 RESID 25 (K): CB 35.825 35.825 34.595 1.230 RESID 25 (K): H 8.526 8.526 7.807 0.719 RESID 26 (T): N 114.644 114.644 113.151 1.493 RESID 26 (T): HA 5.512 5.512 5.272 0.240 RESID 26 (T): C 169.422 169.422 173.837 -4.415 RESID 26 (T): CA 60.264 60.264 59.884 0.380 RESID 26 (T): CB 72.098 72.098 70.498 1.600 RESID 26 (T): H 7.998 7.998 7.898 0.100 RESID 27 (Y): N 122.745 122.745 125.942 -3.197 RESID 27 (Y): HA 4.877 4.877 4.614 0.263 RESID 27 (Y): CA 57.331 57.331 57.015 0.316 RESID 27 (Y): CB 42.601 42.601 40.620 1.981 RESID 27 (Y): H 8.848 8.848 8.760 0.088 RESID 28 (T): N 117.167 117.167 121.227 -4.060 RESID 28 (T): HA 5.005 5.005 5.183 -0.178 RESID 28 (T): C 169.027 169.027 173.974 -4.947 RESID 28 (T): CA 61.921 61.921 61.736 0.185 RESID 28 (T): CB 70.988 70.988 69.721 1.267 RESID 28 (T): H 8.532 8.532 8.624 -0.092 RESID 29 (I): N 124.474 124.474 125.776 -1.302 RESID 29 (I): HA 4.352 4.352 4.560 -0.208 RESID 29 (I): C 171.747 171.747 174.686 -2.939 RESID 29 (I): CA 60.205 60.205 59.846 0.359 RESID 29 (I): CB 42.025 42.025 41.560 0.465 RESID 29 (I): H 8.782 8.782 9.215 -0.433 RESID 30 (T): N 120.157 120.157 115.534 4.623 RESID 30 (T): HA 5.143 5.143 5.349 -0.206 RESID 30 (T): C 170.054 170.054 174.431 -4.377 RESID 30 (T): CA 60.664 60.664 60.116 0.548 RESID 30 (T): CB 71.397 71.397 69.620 1.777 RESID 30 (T): H 8.475 8.475 8.279 0.196 RESID 31 (E): N 126.425 126.425 127.017 -0.592 RESID 31 (E): HA 4.651 4.651 4.521 0.130 RESID 31 (E): C 176.004 176.004 177.035 -1.031 RESID 31 (E): CA 55.212 55.212 55.078 0.134 RESID 31 (E): CB 31.637 31.637 28.734 2.903 RESID 31 (E): H 8.589 8.589 8.180 0.409 RESID 32 (G): N 116.534 116.534 115.806 0.728 RESID 32 (G): CA 47.692 47.692 46.561 1.131 RESID 32 (G): H 8.996 8.996 8.496 0.500 RESID 33 (S): HA 4.452 4.452 4.784 -0.332 RESID 33 (S): C 173.267 173.267 173.079 0.188 RESID 33 (S): CA 59.715 59.715 57.910 1.806 RESID 33 (S): CB 59.715 59.715 64.749 -5.035 RESID 34 (L): N 116.305 116.305 123.441 -7.136 RESID 34 (L): HA 4.661 4.661 4.756 -0.095 RESID 34 (L): C 173.314 173.314 174.557 -1.243 RESID 34 (L): CA 55.304 55.304 54.077 1.227 RESID 34 (L): CB 44.132 44.132 44.679 -0.547 RESID 34 (L): H 8.425 8.425 7.425 1.000 RESID 35 (R): N 127.474 127.474 124.499 2.975 RESID 35 (R): HA 5.191 5.191 5.418 -0.227 RESID 35 (R): C 175.720 175.720 175.136 0.584 RESID 35 (R): CA 55.304 55.304 54.453 0.851 RESID 35 (R): CB 32.808 32.808 32.270 0.538 RESID 35 (R): H 8.560 8.560 9.238 -0.678 RESID 36 (C): N 122.335 122.335 124.571 -2.236 RESID 36 (C): HA 5.849 5.849 5.135 0.714 RESID 36 (C): CA 55.839 55.839 58.648 -2.809 RESID 36 (C): CB 50.065 50.065 29.194 20.871 RESID 36 (C): H 9.179 9.179 9.063 0.116 RESID 37 (V): N 122.327 122.327 126.269 -3.942 RESID 37 (V): HA 4.753 4.753 5.442 -0.690 RESID 37 (V): CA 61.106 61.106 60.561 0.545 RESID 37 (V): CB 35.159 35.159 34.888 0.272 RESID 37 (V): H 9.308 9.308 9.514 -0.206 RESID 38 (I): N 126.295 126.295 126.689 -0.394 RESID 38 (I): HA 4.848 4.848 4.994 -0.146 RESID 38 (I): CA 60.480 60.480 60.153 0.327 RESID 38 (I): CB 40.891 40.891 40.116 0.775 RESID 38 (I): H 9.014 9.014 9.049 -0.035 RESID 39 (F): N 124.882 124.882 127.439 -2.557 RESID 39 (F): HA 5.307 5.307 5.244 0.063 RESID 39 (F): C 174.855 174.855 175.599 -0.744 RESID 39 (F): CA 56.498 56.498 56.361 0.137 RESID 39 (F): CB 41.507 41.507 39.853 1.654 RESID 39 (F): H 9.700 9.700 9.705 -0.005 RESID 40 (I): N 124.722 124.722 127.022 -2.300 RESID 40 (I): HA 4.722 4.722 4.418 0.304 RESID 40 (I): C 173.603 173.603 175.347 -1.744 RESID 40 (I): CA 61.736 61.736 61.276 0.460 RESID 40 (I): CB 38.911 38.911 38.179 0.732 RESID 40 (I): H 9.313 9.313 8.962 0.351 RESID 41 (T): N 116.571 116.571 118.344 -1.773 RESID 41 (T): HA 4.988 4.988 4.811 0.177 RESID 41 (T): C 171.363 171.363 175.272 -3.909 RESID 41 (T): CA 59.776 59.776 59.636 0.140 RESID 41 (T): CB 72.930 72.930 71.931 0.998 RESID 41 (T): H 8.593 8.593 9.157 -0.564 RESID 42 (K): N 116.228 116.228 120.760 -4.532 RESID 42 (K): HA 4.407 4.407 4.341 0.066 RESID 42 (K): CA 59.500 59.500 57.785 1.715 RESID 42 (K): CB 33.333 33.333 31.214 2.119 RESID 42 (K): H 8.597 8.597 8.780 -0.183 RESID 43 (R): N 113.916 113.916 116.704 -2.788 RESID 43 (R): HA 4.651 4.651 4.661 -0.010 RESID 43 (R): C 176.160 176.160 175.057 1.103 RESID 43 (R): CA 55.212 55.212 55.320 -0.108 RESID 43 (R): CB 31.550 31.550 32.237 -0.687 RESID 43 (R): H 7.753 7.753 7.451 0.302 RESID 44 (G): N 107.712 107.712 107.125 0.587 RESID 44 (G): C 163.798 163.798 171.997 -8.199 RESID 44 (G): CA 46.122 46.122 45.698 0.424 RESID 44 (G): H 7.498 7.498 7.744 -0.246 RESID 45 (L): N 120.948 120.948 119.661 1.287 RESID 45 (L): HA 5.531 5.531 5.409 0.122 RESID 45 (L): C 175.801 175.801 174.776 1.025 RESID 45 (L): CA 54.201 54.201 54.294 -0.093 RESID 45 (L): CB 47.446 47.446 47.373 0.072 RESID 45 (L): H 8.374 8.374 9.013 -0.639 RESID 46 (K): N 124.968 124.968 123.070 1.898 RESID 46 (K): HA 5.333 5.333 5.012 0.321 RESID 46 (K): C 171.169 171.169 174.895 -3.726 RESID 46 (K): CA 55.855 55.855 54.986 0.869 RESID 46 (K): CB 36.746 36.746 34.903 1.843 RESID 46 (K): H 9.115 9.115 9.172 -0.057 RESID 47 (V): N 126.006 126.006 122.644 3.362 RESID 47 (V): HA 5.253 5.253 5.289 -0.036 RESID 47 (V): C 173.892 173.892 173.895 -0.003 RESID 47 (V): CA 60.940 60.940 60.137 0.803 RESID 47 (V): CB 34.851 34.851 33.008 1.843 RESID 47 (V): H 9.221 9.221 9.013 0.208 RESID 48 (C): N 123.279 123.279 127.194 -3.915 RESID 48 (C): HA 6.040 6.040 4.966 1.074 RESID 48 (C): C 172.554 172.554 173.111 -0.557 RESID 48 (C): CA 55.181 55.181 57.845 -2.664 RESID 48 (C): CB 48.662 48.662 28.498 20.164 RESID 48 (C): H 9.201 9.201 9.460 -0.259 RESID 49 (C): N 119.872 119.872 128.982 -9.110 RESID 49 (C): HA 5.679 5.679 5.276 0.403 RESID 49 (C): CA 56.214 56.214 57.794 -1.580 RESID 49 (C): CB 48.015 48.015 30.784 17.231 RESID 49 (C): H 9.117 9.117 8.849 0.268 RESID 50 (D): N 123.093 123.093 126.508 -3.415 RESID 50 (D): HA 5.162 5.162 5.358 -0.196 RESID 50 (D): CA 52.869 52.869 51.247 1.622 RESID 50 (D): CB 42.838 42.838 44.005 -1.167 RESID 50 (D): H 8.837 8.837 9.398 -0.561 RESID 51 (P): HA 4.725 4.725 4.685 0.040 RESID 51 (P): C 178.489 178.489 175.977 2.512 RESID 51 (P): CA 63.575 63.575 62.638 0.937 RESID 51 (P): CB 32.550 32.550 30.819 1.731 RESID 52 (Q): N 120.594 120.594 114.537 6.057 RESID 52 (Q): HA 4.368 4.368 4.474 -0.106 RESID 52 (Q): C 175.779 175.779 174.706 1.073 RESID 52 (Q): CA 56.155 56.155 56.344 -0.189 RESID 52 (Q): CB 30.069 30.069 26.159 3.910 RESID 52 (Q): H 8.504 8.504 7.928 0.576 RESID 53 (A): N 124.936 124.936 124.660 0.276 RESID 53 (A): HA 4.342 4.342 4.675 -0.333 RESID 53 (A): CA 53.214 53.214 53.567 -0.353 RESID 53 (A): CB 19.978 19.978 20.697 -0.719 RESID 53 (A): H 8.290 8.290 9.688 -1.398 RESID 54 (T): N 112.200 112.200 112.659 -0.459 RESID 54 (T): HA 4.318 4.318 4.595 -0.277 RESID 54 (T): CA 62.594 62.594 61.526 1.068 RESID 54 (T): CB 70.341 70.341 68.756 1.585 RESID 54 (T): H 8.011 8.011 9.361 -1.350 RESID 55 (W): N 122.937 122.937 121.900 1.037 RESID 55 (W): HA 4.803 4.803 4.596 0.207 RESID 55 (W): C 176.602 176.602 176.750 -0.148 RESID 55 (W): CA 57.651 57.651 58.405 -0.754 RESID 55 (W): CB 30.105 30.105 27.995 2.110 RESID 55 (W): H 7.979 7.979 8.578 -0.599 RESID 56 (V): N 121.829 121.829 115.151 6.678 RESID 56 (V): HA 4.031 4.031 4.015 0.016 RESID 56 (V): C 175.779 175.779 175.899 -0.120 RESID 56 (V): CA 63.060 63.060 62.215 0.845 RESID 56 (V): CB 33.012 33.012 32.153 0.859 RESID 56 (V): H 7.817 7.817 7.403 0.414 RESID 57 (R): N 123.817 123.817 120.743 3.074 RESID 57 (R): HA 4.305 4.305 3.884 0.421 RESID 57 (R): C 176.484 176.484 174.697 1.787 RESID 57 (R): CA 56.741 56.741 56.962 -0.221 RESID 57 (R): CB 31.502 31.502 28.899 2.603 RESID 57 (R): H 8.087 8.087 7.700 0.387 RESID 58 (D): N 121.452 121.452 125.883 -4.431 RESID 58 (D): HA 4.717 4.717 4.739 -0.022 RESID 58 (D): C 177.508 177.508 174.505 3.003 RESID 58 (D): CA 54.966 54.966 54.639 0.327 RESID 58 (D): CB 42.021 42.021 41.710 0.311 RESID 58 (D): H 8.240 8.240 8.640 -0.400 RESID 59 (V): N 120.104 120.104 122.137 -2.033 RESID 59 (V): HA 4.167 4.167 4.487 -0.320 RESID 59 (V): C 177.636 177.636 174.860 2.776 RESID 59 (V): CA 63.146 63.146 62.187 0.959 RESID 59 (V): CB 33.377 33.377 33.851 -0.474 RESID 59 (V): H 8.059 8.059 7.900 0.159 RESID 60 (V): N 123.394 123.394 120.324 3.070 RESID 60 (V): HA 4.143 4.143 3.871 0.272 RESID 60 (V): C 177.956 177.956 174.938 3.018 RESID 60 (V): CA 63.452 63.452 62.605 0.847 RESID 60 (V): CB 33.012 33.012 31.611 1.401 RESID 60 (V): H 8.115 8.115 7.842 0.273 RESID 61 (R): N 124.402 124.402 125.467 -1.065 RESID 61 (R): HA 4.633 4.633 4.150 0.483 RESID 61 (R): C 177.786 177.786 176.324 1.462 RESID 61 (R): CA 56.713 56.713 55.763 0.950 RESID 61 (R): CB 31.306 31.306 29.838 1.468 RESID 61 (R): H 8.350 8.350 8.493 -0.143 RESID 62 (S): N 121.629 121.629 121.947 -0.318 RESID 62 (S): HA 4.579 4.579 4.450 0.129 RESID 62 (S): C 177.687 177.687 173.018 4.669 RESID 62 (S): CA 56.270 56.270 58.257 -1.986 RESID 62 (S): CB 70.537 70.537 62.968 7.569 RESID 62 (S): H 8.253 8.253 8.184 0.069 RESID 63 (M): N 121.452 121.452 125.798 -4.346 RESID 63 (M): HA 4.706 4.706 4.601 0.105 RESID 63 (M): C 177.252 177.252 174.994 2.258 RESID 63 (M): CA 54.861 54.861 55.352 -0.491 RESID 63 (M): CB 31.514 31.514 34.072 -2.558 RESID 63 (M): H 8.245 8.245 7.863 0.382 RESID 64 (D): N 120.811 120.811 123.822 -3.011 RESID 64 (D): C 177.786 177.786 175.541 2.245 RESID 64 (D): CA 56.468 56.468 54.609 1.859 RESID 64 (D): CB 33.377 33.377 41.290 -7.913 RESID 64 (D): H 8.251 8.251 8.459 -0.208 RESID 65 (R): N 120.563 120.563 121.879 -1.316 RESID 65 (R): HA 4.469 4.469 4.506 -0.037 RESID 65 (R): C 179.397 179.397 175.392 4.005 RESID 65 (R): CA 57.080 57.080 55.995 1.085 RESID 65 (R): CB 33.510 33.510 30.390 3.120 RESID 65 (R): H 8.145 8.145 8.244 -0.099 N HA C CA CB H RESID 3 (S): 4.496 ----- -1.775 4.817 -1.493 -0.184 RESID 4 (E): 0.115 ----- 2.024 1.312 2.167 -0.330 RESID 5 (V): -0.901 -0.258 ----- 1.393 0.678 0.283 RESID 6 (S): -0.551 0.114 ----- -1.449 1.168 -0.479 RESID 7 (D): 0.417 -0.013 2.926 0.374 2.390 0.011 RESID 8 (K): -0.377 -0.095 3.840 1.639 -4.643 0.097 RESID 9 (R): 1.539 -0.162 2.109 1.975 0.095 -0.329 RESID 10 (T): -0.721 0.135 ----- -2.984 -3.379 -0.330 RESID 11 (C): 1.225 1.368 -4.343 -2.129 13.111 0.240 RESID 12 (V): -1.926 0.117 ----- 0.157 1.049 -0.046 RESID 13 (S): -1.429 0.348 ----- 0.701 1.637 0.242 RESID 14 (L): -0.822 0.117 0.440 0.900 0.870 -0.228 RESID 15 (T): -0.078 0.108 -2.398 0.426 0.673 0.105 RESID 16 (T): -3.051 0.192 ----- -0.112 1.085 -0.400 RESID 17 (Q): -2.865 0.563 ----- -0.683 1.344 -0.481 RESID 18 (R): 3.130 -0.081 2.557 1.602 0.240 -0.301 RESID 19 (L): 1.358 ----- ----- -0.036 1.734 0.742 RESID 20 (P): ----- 0.319 1.720 0.486 -2.496 ----- RESID 21 (V): 1.775 -0.234 ----- 0.802 0.779 0.083 RESID 22 (S): 3.223 0.329 -3.887 -1.382 1.037 0.033 RESID 23 (R): 1.467 0.172 -3.550 0.497 -0.561 0.087 RESID 24 (I): -4.165 -0.024 0.312 2.792 3.237 -0.347 RESID 25 (K): 2.801 0.251 -2.203 0.817 1.230 0.719 RESID 26 (T): 1.493 0.240 -4.415 0.380 1.600 0.100 RESID 27 (Y): -3.197 0.263 ----- 0.316 1.981 0.088 RESID 28 (T): -4.060 -0.178 -4.947 0.185 1.267 -0.092 RESID 29 (I): -1.302 -0.208 -2.939 0.359 0.465 -0.433 RESID 30 (T): 4.623 -0.206 -4.377 0.548 1.777 0.196 RESID 31 (E): -0.592 0.130 -1.031 0.134 2.903 0.409 RESID 32 (G): 0.728 ----- ----- 1.131 ----- 0.500 RESID 33 (S): ----- -0.332 0.188 1.806 -5.035 ----- RESID 34 (L): -7.136 -0.095 -1.243 1.227 -0.547 1.000 RESID 35 (R): 2.975 -0.227 0.584 0.851 0.538 -0.678 RESID 36 (C): -2.236 0.714 ----- -2.809 20.871 0.116 RESID 37 (V): -3.942 -0.690 ----- 0.545 0.272 -0.206 RESID 38 (I): -0.394 -0.146 ----- 0.327 0.775 -0.035 RESID 39 (F): -2.557 0.063 -0.744 0.137 1.654 -0.005 RESID 40 (I): -2.300 0.304 -1.744 0.460 0.732 0.351 RESID 41 (T): -1.773 0.177 -3.909 0.140 0.998 -0.564 RESID 42 (K): -4.532 0.066 ----- 1.715 2.119 -0.183 RESID 43 (R): -2.788 -0.010 1.103 -0.108 -0.687 0.302 RESID 44 (G): 0.587 ----- -8.199 0.424 ----- -0.246 RESID 45 (L): 1.287 0.122 1.025 -0.093 0.072 -0.639 RESID 46 (K): 1.898 0.321 -3.726 0.869 1.843 -0.057 RESID 47 (V): 3.362 -0.036 -0.003 0.803 1.843 0.208 RESID 48 (C): -3.915 1.074 -0.557 -2.664 20.164 -0.259 RESID 49 (C): -9.110 0.403 ----- -1.580 17.231 0.268 RESID 50 (D): -3.415 -0.196 ----- 1.622 -1.167 -0.561 RESID 51 (P): ----- 0.040 2.512 0.937 1.731 ----- RESID 52 (Q): 6.057 -0.106 1.073 -0.189 3.910 0.576 RESID 53 (A): 0.276 -0.333 ----- -0.353 -0.719 -1.398 RESID 54 (T): -0.459 -0.277 ----- 1.068 1.585 -1.350 RESID 55 (W): 1.037 0.207 -0.148 -0.754 2.110 -0.599 RESID 56 (V): 6.678 0.016 -0.120 0.845 0.859 0.414 RESID 57 (R): 3.074 0.421 1.787 -0.221 2.603 0.387 RESID 58 (D): -4.431 -0.022 3.003 0.327 0.311 -0.400 RESID 59 (V): -2.033 -0.320 2.776 0.959 -0.474 0.159 RESID 60 (V): 3.070 0.272 3.018 0.847 1.401 0.273 RESID 61 (R): -1.065 0.483 1.462 0.950 1.468 -0.143 RESID 62 (S): -0.318 0.129 4.669 -1.986 7.569 0.069 RESID 63 (M): -4.346 0.105 2.258 -0.491 -2.558 0.382 RESID 64 (D): -3.011 ----- 2.245 1.859 -7.913 -0.208 RESID 65 (R): -1.316 -0.037 4.005 1.085 3.120 -0.099 DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 60 Average Difference: 0.474 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 61 Average Difference: -0.110 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 2.913 ppm Count: 45 Average Difference: 0.103 +/- 2.944 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 64 Average Difference: -0.497 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 5.165 ppm Count: 61 Average Difference: -1.781 +/- 4.889 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 60 Average Difference: 0.053 +/- 0.439 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 173.852 2.481 RESID 2 (G): CA 52.881 52.881 45.055 7.826 RESID 3 (S): N 119.606 119.606 118.675 0.931 RESID 3 (S): C 171.619 171.619 173.727 -2.108 RESID 3 (S): CA 62.684 62.684 58.062 4.622 RESID 3 (S): CB 62.684 62.684 63.634 -0.950 RESID 3 (S): H 8.031 8.031 8.177 -0.146 RESID 4 (E): N 122.937 122.937 125.082 -2.145 RESID 4 (E): C 178.452 178.452 174.940 3.512 RESID 4 (E): CA 57.387 57.387 55.465 1.922 RESID 4 (E): CB 30.575 30.575 30.312 0.263 RESID 4 (E): H 7.979 7.979 8.488 -0.509 RESID 5 (V): N 120.522 120.522 117.325 3.197 RESID 5 (V): HA 4.269 4.269 4.518 -0.249 RESID 5 (V): CA 62.840 62.840 62.122 0.718 RESID 5 (V): CB 33.194 33.194 32.636 0.557 RESID 5 (V): H 8.185 8.185 8.133 0.052 RESID 6 (S): N 119.109 119.109 121.342 -2.233 RESID 6 (S): HA 4.560 4.560 4.593 -0.033 RESID 6 (S): CA 58.826 58.826 58.058 0.768 RESID 6 (S): CB 64.865 64.865 64.353 0.512 RESID 6 (S): H 8.340 8.340 8.428 -0.088 RESID 7 (D): N 122.786 122.786 124.781 -1.995 RESID 7 (D): HA 4.706 4.706 4.734 -0.028 RESID 7 (D): C 177.572 177.572 177.558 0.014 RESID 7 (D): CA 54.936 54.936 54.070 0.866 RESID 7 (D): CB 41.984 41.984 42.313 -0.329 RESID 7 (D): H 8.347 8.347 8.717 -0.370 RESID 8 (K): N 119.939 119.939 118.687 1.252 RESID 8 (K): HA 4.407 4.407 3.982 0.425 RESID 8 (K): C 178.323 178.323 176.011 2.312 RESID 8 (K): CA 56.844 56.844 58.520 -1.676 RESID 8 (K): CB 31.076 31.076 31.628 -0.552 RESID 8 (K): H 8.060 8.060 8.820 -0.760 RESID 9 (R): N 121.813 121.813 120.235 1.578 RESID 9 (R): HA 4.469 4.469 4.585 -0.116 RESID 9 (R): C 178.148 178.148 174.990 3.158 RESID 9 (R): CA 56.779 56.779 55.310 1.469 RESID 9 (R): CB 31.062 31.062 31.926 -0.864 RESID 9 (R): H 8.352 8.352 7.812 0.540 RESID 10 (T): N 116.680 116.680 120.685 -4.005 RESID 10 (T): HA 4.487 4.487 4.512 -0.025 RESID 10 (T): CA 59.286 59.286 63.463 -4.177 RESID 10 (T): CB 64.412 64.412 67.586 -3.174 RESID 10 (T): H 8.263 8.263 8.552 -0.289 RESID 11 (C): N 124.443 124.443 124.008 0.435 RESID 11 (C): HA 6.292 6.292 4.728 1.564 RESID 11 (C): C 169.873 169.873 173.998 -4.125 RESID 11 (C): CA 55.610 55.610 57.538 -1.927 RESID 11 (C): CB 44.241 44.241 30.760 13.481 RESID 11 (C): H 8.166 8.166 7.899 0.267 RESID 12 (V): N 118.379 118.379 119.360 -0.981 RESID 12 (V): HA 4.713 4.713 4.571 0.142 RESID 12 (V): CA 60.970 60.970 61.191 -0.221 RESID 12 (V): CB 35.720 35.720 34.767 0.953 RESID 12 (V): H 9.190 9.190 9.110 0.080 RESID 13 (S): N 118.231 118.231 119.127 -0.896 RESID 13 (S): HA 5.457 5.457 5.067 0.390 RESID 13 (S): CA 57.815 57.815 57.079 0.736 RESID 13 (S): CB 66.744 66.744 64.964 1.780 RESID 13 (S): H 8.477 8.477 8.356 0.121 RESID 14 (L): N 125.590 125.590 126.606 -1.016 RESID 14 (L): HA 4.816 4.816 4.702 0.114 RESID 14 (L): C 176.497 176.497 175.668 0.829 RESID 14 (L): CA 55.068 55.068 54.253 0.815 RESID 14 (L): CB 45.750 45.750 46.240 -0.490 RESID 14 (L): H 9.031 9.031 8.934 0.097 RESID 15 (T): N 121.083 121.083 119.645 1.438 RESID 15 (T): HA 4.870 4.870 4.733 0.137 RESID 15 (T): C 171.445 171.445 174.006 -2.561 RESID 15 (T): CA 62.607 62.607 62.269 0.338 RESID 15 (T): CB 70.127 70.127 68.873 1.254 RESID 15 (T): H 8.684 8.684 8.483 0.201 RESID 16 (T): N 117.142 117.142 118.195 -1.053 RESID 16 (T): HA 4.724 4.724 4.447 0.277 RESID 16 (T): CA 61.091 61.091 60.910 0.181 RESID 16 (T): CB 71.260 71.260 70.387 0.873 RESID 16 (T): H 8.114 8.114 8.343 -0.229 RESID 17 (Q): N 119.423 119.423 123.360 -3.937 RESID 17 (Q): HA 4.497 4.497 4.081 0.416 RESID 17 (Q): CA 56.561 56.561 56.398 0.163 RESID 17 (Q): CB 29.844 29.844 29.242 0.602 RESID 17 (Q): H 8.260 8.260 8.619 -0.359 RESID 18 (R): N 119.630 119.630 120.516 -0.886 RESID 18 (R): HA 4.507 4.507 4.444 0.063 RESID 18 (R): C 177.434 177.434 174.565 2.869 RESID 18 (R): CA 57.111 57.111 55.673 1.438 RESID 18 (R): CB 30.895 30.895 30.126 0.769 RESID 18 (R): H 8.190 8.190 8.513 -0.323 RESID 19 (L): N 125.797 125.797 123.380 2.417 RESID 19 (L): CA 52.241 52.241 51.870 0.371 RESID 19 (L): CB 43.403 43.403 42.698 0.705 RESID 19 (L): H 8.674 8.674 7.682 0.992 RESID 20 (P): HA 4.788 4.788 4.610 0.178 RESID 20 (P): C 177.352 177.352 176.119 1.233 RESID 20 (P): CA 63.146 63.146 62.412 0.734 RESID 20 (P): CB 29.492 29.492 32.341 -2.849 RESID 21 (V): N 119.308 119.308 116.472 2.836 RESID 21 (V): HA 4.138 4.138 4.362 -0.224 RESID 21 (V): CA 61.308 61.308 60.118 1.190 RESID 21 (V): CB 34.628 34.628 33.620 1.008 RESID 21 (V): H 7.850 7.850 7.774 0.076 RESID 22 (S): N 121.709 121.709 120.178 1.531 RESID 22 (S): HA 4.589 4.589 4.647 -0.058 RESID 22 (S): C 170.922 170.922 173.093 -2.171 RESID 22 (S): CA 59.316 59.316 58.162 1.154 RESID 22 (S): CB 64.576 64.576 63.182 1.394 RESID 22 (S): H 8.671 8.671 8.625 0.046 RESID 23 (R): N 120.473 120.473 123.672 -3.199 RESID 23 (R): HA 4.579 4.579 4.057 0.522 RESID 23 (R): C 171.215 171.215 174.019 -2.804 RESID 23 (R): CA 55.396 55.396 56.474 -1.079 RESID 23 (R): CB 32.391 32.391 30.437 1.954 RESID 23 (R): H 7.828 7.828 8.475 -0.647 RESID 24 (I): N 120.563 120.563 123.588 -3.025 RESID 24 (I): HA 4.435 4.435 4.584 -0.149 RESID 24 (I): C 176.100 176.100 176.578 -0.478 RESID 24 (I): CA 62.503 62.503 60.189 2.314 RESID 24 (I): CB 39.509 39.509 36.138 3.371 RESID 24 (I): H 8.085 8.085 8.427 -0.342 RESID 25 (K): N 127.474 127.474 127.202 0.272 RESID 25 (K): HA 4.771 4.771 4.637 0.134 RESID 25 (K): C 173.336 173.336 175.410 -2.074 RESID 25 (K): CA 55.120 55.120 54.574 0.546 RESID 25 (K): CB 35.825 35.825 34.858 0.967 RESID 25 (K): H 8.526 8.526 8.039 0.487 RESID 26 (T): N 114.644 114.644 113.724 0.920 RESID 26 (T): HA 5.512 5.512 5.495 0.017 RESID 26 (T): C 169.422 169.422 174.254 -4.832 RESID 26 (T): CA 60.264 60.264 59.981 0.283 RESID 26 (T): CB 72.098 72.098 70.678 1.420 RESID 26 (T): H 7.998 7.998 8.193 -0.195 RESID 27 (Y): N 122.745 122.745 125.969 -3.224 RESID 27 (Y): HA 4.877 4.877 4.675 0.202 RESID 27 (Y): CA 57.331 57.331 57.380 -0.049 RESID 27 (Y): CB 42.601 42.601 41.379 1.222 RESID 27 (Y): H 8.848 8.848 8.844 0.004 RESID 28 (T): N 117.167 117.167 119.860 -2.693 RESID 28 (T): HA 5.005 5.005 5.523 -0.518 RESID 28 (T): C 169.027 169.027 173.879 -4.852 RESID 28 (T): CA 61.921 61.921 61.342 0.580 RESID 28 (T): CB 70.988 70.988 70.143 0.845 RESID 28 (T): H 8.532 8.532 8.477 0.055 RESID 29 (I): N 124.474 124.474 127.885 -3.411 RESID 29 (I): HA 4.352 4.352 4.370 -0.018 RESID 29 (I): C 171.747 171.747 175.167 -3.420 RESID 29 (I): CA 60.205 60.205 60.592 -0.387 RESID 29 (I): CB 42.025 42.025 40.263 1.762 RESID 29 (I): H 8.782 8.782 9.174 -0.392 RESID 30 (T): N 120.157 120.157 119.005 1.152 RESID 30 (T): HA 5.143 5.143 5.345 -0.202 RESID 30 (T): C 170.054 170.054 174.374 -4.320 RESID 30 (T): CA 60.664 60.664 59.895 0.769 RESID 30 (T): CB 71.397 71.397 69.082 2.315 RESID 30 (T): H 8.475 8.475 8.570 -0.095 RESID 31 (E): N 126.425 126.425 125.247 1.178 RESID 31 (E): HA 4.651 4.651 4.456 0.195 RESID 31 (E): C 176.004 176.004 176.724 -0.720 RESID 31 (E): CA 55.212 55.212 55.069 0.143 RESID 31 (E): CB 31.637 31.637 29.320 2.317 RESID 31 (E): H 8.589 8.589 8.002 0.587 RESID 32 (G): N 116.534 116.534 114.842 1.692 RESID 32 (G): CA 47.692 47.692 45.286 2.406 RESID 32 (G): H 8.996 8.996 8.498 0.498 RESID 33 (S): HA 4.452 4.452 4.060 0.392 RESID 33 (S): C 173.267 173.267 172.827 0.440 RESID 33 (S): CA 59.715 59.715 58.904 0.811 RESID 33 (S): CB 59.715 59.715 63.183 -3.468 RESID 34 (L): N 116.305 116.305 120.588 -4.283 RESID 34 (L): HA 4.661 4.661 4.829 -0.168 RESID 34 (L): C 173.314 173.314 174.890 -1.576 RESID 34 (L): CA 55.304 55.304 54.225 1.079 RESID 34 (L): CB 44.132 44.132 44.345 -0.213 RESID 34 (L): H 8.425 8.425 7.693 0.732 RESID 35 (R): N 127.474 127.474 126.356 1.118 RESID 35 (R): HA 5.191 5.191 5.379 -0.188 RESID 35 (R): C 175.720 175.720 174.830 0.890 RESID 35 (R): CA 55.304 55.304 54.559 0.745 RESID 35 (R): CB 32.808 32.808 31.820 0.988 RESID 35 (R): H 8.560 8.560 9.289 -0.729 RESID 36 (C): N 122.335 122.335 125.515 -3.180 RESID 36 (C): HA 5.849 5.849 5.522 0.327 RESID 36 (C): CA 55.839 55.839 57.222 -1.383 RESID 36 (C): CB 50.065 50.065 30.084 19.981 RESID 36 (C): H 9.179 9.179 9.263 -0.084 RESID 37 (V): N 122.327 122.327 129.561 -7.234 RESID 37 (V): HA 4.753 4.753 5.083 -0.330 RESID 37 (V): CA 61.106 61.106 60.936 0.170 RESID 37 (V): CB 35.159 35.159 34.023 1.136 RESID 37 (V): H 9.308 9.308 9.142 0.166 RESID 38 (I): N 126.295 126.295 126.892 -0.597 RESID 38 (I): HA 4.848 4.848 5.083 -0.235 RESID 38 (I): CA 60.480 60.480 60.045 0.435 RESID 38 (I): CB 40.891 40.891 39.983 0.908 RESID 38 (I): H 9.014 9.014 9.008 0.006 RESID 39 (F): N 124.882 124.882 127.067 -2.185 RESID 39 (F): HA 5.307 5.307 5.333 -0.026 RESID 39 (F): C 174.855 174.855 175.801 -0.946 RESID 39 (F): CA 56.498 56.498 55.931 0.567 RESID 39 (F): CB 41.507 41.507 40.199 1.308 RESID 39 (F): H 9.700 9.700 9.533 0.167 RESID 40 (I): N 124.722 124.722 126.581 -1.859 RESID 40 (I): HA 4.722 4.722 4.457 0.265 RESID 40 (I): C 173.603 173.603 175.509 -1.906 RESID 40 (I): CA 61.736 61.736 61.105 0.631 RESID 40 (I): CB 38.911 38.911 38.280 0.631 RESID 40 (I): H 9.313 9.313 9.277 0.036 RESID 41 (T): N 116.571 116.571 118.441 -1.870 RESID 41 (T): HA 4.988 4.988 4.837 0.151 RESID 41 (T): C 171.363 171.363 175.201 -3.838 RESID 41 (T): CA 59.776 59.776 59.806 -0.030 RESID 41 (T): CB 72.930 72.930 71.842 1.088 RESID 41 (T): H 8.593 8.593 9.023 -0.430 RESID 42 (K): N 116.228 116.228 119.176 -2.948 RESID 42 (K): HA 4.407 4.407 4.218 0.189 RESID 42 (K): CA 59.500 59.500 57.947 1.554 RESID 42 (K): CB 33.333 33.333 31.876 1.457 RESID 42 (K): H 8.597 8.597 8.763 -0.166 RESID 43 (R): N 113.916 113.916 119.341 -5.425 RESID 43 (R): HA 4.651 4.651 4.801 -0.150 RESID 43 (R): C 176.160 176.160 174.962 1.198 RESID 43 (R): CA 55.212 55.212 55.209 0.003 RESID 43 (R): CB 31.550 31.550 31.165 0.385 RESID 43 (R): H 7.753 7.753 7.443 0.310 RESID 44 (G): N 107.712 107.712 108.413 -0.701 RESID 44 (G): C 163.798 163.798 172.372 -8.574 RESID 44 (G): CA 46.122 46.122 44.823 1.299 RESID 44 (G): H 7.498 7.498 7.753 -0.255 RESID 45 (L): N 120.948 120.948 119.369 1.579 RESID 45 (L): HA 5.531 5.531 5.443 0.088 RESID 45 (L): C 175.801 175.801 174.788 1.013 RESID 45 (L): CA 54.201 54.201 54.537 -0.336 RESID 45 (L): CB 47.446 47.446 47.533 -0.087 RESID 45 (L): H 8.374 8.374 8.946 -0.572 RESID 46 (K): N 124.968 124.968 121.958 3.010 RESID 46 (K): HA 5.333 5.333 4.883 0.450 RESID 46 (K): C 171.169 171.169 174.851 -3.682 RESID 46 (K): CA 55.855 55.855 55.161 0.694 RESID 46 (K): CB 36.746 36.746 35.283 1.463 RESID 46 (K): H 9.115 9.115 8.977 0.138 RESID 47 (V): N 126.006 126.006 122.103 3.903 RESID 47 (V): HA 5.253 5.253 5.255 -0.002 RESID 47 (V): C 173.892 173.892 173.823 0.069 RESID 47 (V): CA 60.940 60.940 59.989 0.951 RESID 47 (V): CB 34.851 34.851 33.718 1.133 RESID 47 (V): H 9.221 9.221 8.898 0.323 RESID 48 (C): N 123.279 123.279 127.035 -3.756 RESID 48 (C): HA 6.040 6.040 5.025 1.015 RESID 48 (C): C 172.554 172.554 174.274 -1.720 RESID 48 (C): CA 55.181 55.181 58.184 -3.003 RESID 48 (C): CB 48.662 48.662 27.524 21.138 RESID 48 (C): H 9.201 9.201 9.000 0.201 RESID 49 (C): N 119.872 119.872 128.008 -8.136 RESID 49 (C): HA 5.679 5.679 5.076 0.603 RESID 49 (C): CA 56.214 56.214 58.740 -2.526 RESID 49 (C): CB 48.015 48.015 27.803 20.212 RESID 49 (C): H 9.117 9.117 8.897 0.220 RESID 50 (D): N 123.093 123.093 124.606 -1.513 RESID 50 (D): HA 5.162 5.162 5.057 0.105 RESID 50 (D): CA 52.869 52.869 52.072 0.797 RESID 50 (D): CB 42.838 42.838 44.221 -1.383 RESID 50 (D): H 8.837 8.837 9.205 -0.368 RESID 51 (P): HA 4.725 4.725 4.575 0.150 RESID 51 (P): C 178.489 178.489 176.065 2.424 RESID 51 (P): CA 63.575 63.575 62.699 0.876 RESID 51 (P): CB 32.550 32.550 30.629 1.921 RESID 52 (Q): N 120.594 120.594 114.000 6.594 RESID 52 (Q): HA 4.368 4.368 3.846 0.522 RESID 52 (Q): C 175.779 175.779 175.119 0.660 RESID 52 (Q): CA 56.155 56.155 56.714 -0.559 RESID 52 (Q): CB 30.069 30.069 25.735 4.334 RESID 52 (Q): H 8.504 8.504 8.171 0.333 RESID 53 (A): N 124.936 124.936 123.328 1.608 RESID 53 (A): HA 4.342 4.342 4.794 -0.452 RESID 53 (A): CA 53.214 53.214 53.114 0.100 RESID 53 (A): CB 19.978 19.978 21.316 -1.338 RESID 53 (A): H 8.290 8.290 9.722 -1.432 RESID 54 (T): N 112.200 112.200 118.818 -6.618 RESID 54 (T): HA 4.318 4.318 4.704 -0.386 RESID 54 (T): CA 62.594 62.594 62.401 0.193 RESID 54 (T): CB 70.341 70.341 67.890 2.451 RESID 54 (T): H 8.011 8.011 8.888 -0.877 RESID 55 (W): N 122.937 122.937 128.577 -5.640 RESID 55 (W): HA 4.803 4.803 5.034 -0.231 RESID 55 (W): C 176.602 176.602 174.081 2.521 RESID 55 (W): CA 57.651 57.651 55.587 2.064 RESID 55 (W): CB 30.105 30.105 28.653 1.452 RESID 55 (W): H 7.979 7.979 8.085 -0.106 RESID 56 (V): N 121.829 121.829 121.258 0.571 RESID 56 (V): HA 4.031 4.031 4.460 -0.429 RESID 56 (V): C 175.779 175.779 175.608 0.171 RESID 56 (V): CA 63.060 63.060 59.086 3.974 RESID 56 (V): CB 33.012 33.012 33.701 -0.689 RESID 56 (V): H 7.817 7.817 7.892 -0.075 RESID 57 (R): N 123.817 123.817 122.435 1.382 RESID 57 (R): HA 4.305 4.305 4.431 -0.126 RESID 57 (R): C 176.484 176.484 174.849 1.635 RESID 57 (R): CA 56.741 56.741 56.198 0.543 RESID 57 (R): CB 31.502 31.502 28.327 3.175 RESID 57 (R): H 8.087 8.087 8.350 -0.263 RESID 58 (D): N 121.452 121.452 126.688 -5.236 RESID 58 (D): HA 4.717 4.717 4.670 0.047 RESID 58 (D): C 177.508 177.508 174.335 3.173 RESID 58 (D): CA 54.966 54.966 54.779 0.187 RESID 58 (D): CB 42.021 42.021 42.662 -0.641 RESID 58 (D): H 8.240 8.240 8.261 -0.021 RESID 59 (V): N 120.104 120.104 126.519 -6.415 RESID 59 (V): HA 4.167 4.167 4.403 -0.236 RESID 59 (V): C 177.636 177.636 174.435 3.201 RESID 59 (V): CA 63.146 63.146 61.898 1.248 RESID 59 (V): CB 33.377 33.377 32.398 0.979 RESID 59 (V): H 8.059 8.059 8.122 -0.063 RESID 60 (V): N 123.394 123.394 121.370 2.024 RESID 60 (V): HA 4.143 4.143 4.330 -0.187 RESID 60 (V): C 177.956 177.956 175.694 2.262 RESID 60 (V): CA 63.452 63.452 62.674 0.778 RESID 60 (V): CB 33.012 33.012 31.991 1.021 RESID 60 (V): H 8.115 8.115 8.158 -0.043 RESID 61 (R): N 124.402 124.402 125.557 -1.155 RESID 61 (R): HA 4.633 4.633 4.522 0.111 RESID 61 (R): C 177.786 177.786 175.415 2.371 RESID 61 (R): CA 56.713 56.713 55.339 1.374 RESID 61 (R): CB 31.306 31.306 29.674 1.632 RESID 61 (R): H 8.350 8.350 8.517 -0.167 RESID 62 (S): N 121.629 121.629 119.715 1.914 RESID 62 (S): HA 4.579 4.579 4.745 -0.166 RESID 62 (S): C 177.687 177.687 174.014 3.673 RESID 62 (S): CA 56.270 56.270 58.079 -1.809 RESID 62 (S): CB 70.537 70.537 63.683 6.854 RESID 62 (S): H 8.253 8.253 8.335 -0.082 RESID 63 (M): N 121.452 121.452 121.774 -0.322 RESID 63 (M): HA 4.706 4.706 4.803 -0.097 RESID 63 (M): C 177.252 177.252 174.576 2.676 RESID 63 (M): CA 54.861 54.861 55.017 -0.156 RESID 63 (M): CB 31.514 31.514 34.962 -3.448 RESID 63 (M): H 8.245 8.245 8.319 -0.074 RESID 64 (D): N 120.811 120.811 121.309 -0.498 RESID 64 (D): C 177.786 177.786 175.099 2.687 RESID 64 (D): CA 56.468 56.468 53.713 2.755 RESID 64 (D): CB 33.377 33.377 42.459 -9.082 RESID 64 (D): H 8.251 8.251 8.621 -0.370 RESID 65 (R): N 120.563 120.563 120.724 -0.161 RESID 65 (R): HA 4.469 4.469 4.484 -0.015 RESID 65 (R): C 179.397 179.397 175.130 4.267 RESID 65 (R): CA 57.080 57.080 55.334 1.746 RESID 65 (R): CB 33.510 33.510 29.733 3.777 RESID 65 (R): H 8.145 8.145 8.444 -0.299 N HA C CA CB H RESID 3 (S): 0.931 ----- -2.108 4.622 -0.950 -0.146 RESID 4 (E): -2.145 ----- 3.512 1.922 0.263 -0.509 RESID 5 (V): 3.197 -0.249 ----- 0.718 0.557 0.052 RESID 6 (S): -2.233 -0.033 ----- 0.768 0.512 -0.088 RESID 7 (D): -1.995 -0.028 0.014 0.866 -0.329 -0.370 RESID 8 (K): 1.252 0.425 2.312 -1.676 -0.552 -0.760 RESID 9 (R): 1.578 -0.116 3.158 1.469 -0.864 0.540 RESID 10 (T): -4.005 -0.025 ----- -4.177 -3.174 -0.289 RESID 11 (C): 0.435 1.564 -4.125 -1.927 13.481 0.267 RESID 12 (V): -0.981 0.142 ----- -0.221 0.953 0.080 RESID 13 (S): -0.896 0.390 ----- 0.736 1.780 0.121 RESID 14 (L): -1.016 0.114 0.829 0.815 -0.490 0.097 RESID 15 (T): 1.438 0.137 -2.561 0.338 1.254 0.201 RESID 16 (T): -1.053 0.277 ----- 0.181 0.873 -0.229 RESID 17 (Q): -3.937 0.416 ----- 0.163 0.602 -0.359 RESID 18 (R): -0.886 0.063 2.869 1.438 0.769 -0.323 RESID 19 (L): 2.417 ----- ----- 0.371 0.705 0.992 RESID 20 (P): ----- 0.178 1.233 0.734 -2.849 ----- RESID 21 (V): 2.836 -0.224 ----- 1.190 1.008 0.076 RESID 22 (S): 1.531 -0.058 -2.171 1.154 1.394 0.046 RESID 23 (R): -3.199 0.522 -2.804 -1.079 1.954 -0.647 RESID 24 (I): -3.025 -0.149 -0.478 2.314 3.371 -0.342 RESID 25 (K): 0.272 0.134 -2.074 0.546 0.967 0.487 RESID 26 (T): 0.920 0.017 -4.832 0.283 1.420 -0.195 RESID 27 (Y): -3.224 0.202 ----- -0.049 1.222 0.004 RESID 28 (T): -2.693 -0.518 -4.852 0.580 0.845 0.055 RESID 29 (I): -3.411 -0.018 -3.420 -0.387 1.762 -0.392 RESID 30 (T): 1.152 -0.202 -4.320 0.769 2.315 -0.095 RESID 31 (E): 1.178 0.195 -0.720 0.143 2.317 0.587 RESID 32 (G): 1.692 ----- ----- 2.406 ----- 0.498 RESID 33 (S): ----- 0.392 0.440 0.811 -3.468 ----- RESID 34 (L): -4.283 -0.168 -1.576 1.079 -0.213 0.732 RESID 35 (R): 1.118 -0.188 0.890 0.745 0.988 -0.729 RESID 36 (C): -3.180 0.327 ----- -1.383 19.981 -0.084 RESID 37 (V): -7.234 -0.330 ----- 0.170 1.136 0.166 RESID 38 (I): -0.597 -0.235 ----- 0.435 0.908 0.006 RESID 39 (F): -2.185 -0.026 -0.946 0.567 1.308 0.167 RESID 40 (I): -1.859 0.265 -1.906 0.631 0.631 0.036 RESID 41 (T): -1.870 0.151 -3.838 -0.030 1.088 -0.430 RESID 42 (K): -2.948 0.189 ----- 1.554 1.457 -0.166 RESID 43 (R): -5.425 -0.150 1.198 0.003 0.385 0.310 RESID 44 (G): -0.701 ----- -8.574 1.299 ----- -0.255 RESID 45 (L): 1.579 0.088 1.013 -0.336 -0.087 -0.572 RESID 46 (K): 3.010 0.450 -3.682 0.694 1.463 0.138 RESID 47 (V): 3.903 -0.002 0.069 0.951 1.133 0.323 RESID 48 (C): -3.756 1.015 -1.720 -3.003 21.138 0.201 RESID 49 (C): -8.136 0.603 ----- -2.526 20.212 0.220 RESID 50 (D): -1.513 0.105 ----- 0.797 -1.383 -0.368 RESID 51 (P): ----- 0.150 2.424 0.876 1.921 ----- RESID 52 (Q): 6.594 0.522 0.660 -0.559 4.334 0.333 RESID 53 (A): 1.608 -0.452 ----- 0.100 -1.338 -1.432 RESID 54 (T): -6.618 -0.386 ----- 0.193 2.451 -0.877 RESID 55 (W): -5.640 -0.231 2.521 2.064 1.452 -0.106 RESID 56 (V): 0.571 -0.429 0.171 3.974 -0.689 -0.075 RESID 57 (R): 1.382 -0.126 1.635 0.543 3.175 -0.263 RESID 58 (D): -5.236 0.047 3.173 0.187 -0.641 -0.021 RESID 59 (V): -6.415 -0.236 3.201 1.248 0.979 -0.063 RESID 60 (V): 2.024 -0.187 2.262 0.778 1.021 -0.043 RESID 61 (R): -1.155 0.111 2.371 1.374 1.632 -0.167 RESID 62 (S): 1.914 -0.166 3.673 -1.809 6.854 -0.082 RESID 63 (M): -0.322 -0.097 2.676 -0.156 -3.448 -0.074 RESID 64 (D): -0.498 ----- 2.687 2.755 -9.082 -0.370 RESID 65 (R): -0.161 -0.015 4.267 1.746 3.777 -0.299 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 60 Average Difference: 0.998 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 61 Average Difference: -0.093 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 2.886 ppm Count: 45 Average Difference: 0.110 +/- 2.917 ppm DATA CS_STAT_INFO CA RMS: 1.774 ppm Count: 64 Average Difference: -0.603 +/- 1.681 ppm DATA CS_STAT_INFO CB RMS: 5.329 ppm Count: 61 Average Difference: -1.806 +/- 5.055 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 60 Average Difference: 0.075 +/- 0.401 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): C 176.333 176.333 174.545 1.788 RESID 2 (G): CA 52.881 52.881 44.874 8.007 RESID 3 (S): N 119.606 119.606 114.347 5.259 RESID 3 (S): C 171.619 171.619 173.534 -1.915 RESID 3 (S): CA 62.684 62.684 58.632 4.052 RESID 3 (S): CB 62.684 62.684 62.456 0.228 RESID 3 (S): H 8.031 8.031 8.244 -0.213 RESID 4 (E): N 122.937 122.937 120.624 2.313 RESID 4 (E): C 178.452 178.452 176.337 2.115 RESID 4 (E): CA 57.387 57.387 56.609 0.778 RESID 4 (E): CB 30.575 30.575 29.560 1.015 RESID 4 (E): H 7.979 7.979 8.277 -0.298 RESID 5 (V): N 120.522 120.522 126.800 -6.278 RESID 5 (V): HA 4.269 4.269 4.143 0.126 RESID 5 (V): CA 62.840 62.840 61.843 0.997 RESID 5 (V): CB 33.194 33.194 31.990 1.204 RESID 5 (V): H 8.185 8.185 8.365 -0.180 RESID 6 (S): N 119.109 119.109 123.953 -4.844 RESID 6 (S): HA 4.560 4.560 4.291 0.269 RESID 6 (S): CA 58.826 58.826 59.605 -0.778 RESID 6 (S): CB 64.865 64.865 63.514 1.351 RESID 6 (S): H 8.340 8.340 8.681 -0.341 RESID 7 (D): N 122.786 122.786 121.911 0.875 RESID 7 (D): HA 4.706 4.706 4.686 0.020 RESID 7 (D): C 177.572 177.572 175.722 1.850 RESID 7 (D): CA 54.936 54.936 53.799 1.137 RESID 7 (D): CB 41.984 41.984 41.900 0.084 RESID 7 (D): H 8.347 8.347 8.241 0.106 RESID 8 (K): N 119.939 119.939 118.077 1.862 RESID 8 (K): HA 4.407 4.407 4.145 0.262 RESID 8 (K): C 178.323 178.323 176.723 1.600 RESID 8 (K): CA 56.844 56.844 57.039 -0.195 RESID 8 (K): CB 31.076 31.076 32.637 -1.561 RESID 8 (K): H 8.060 8.060 8.463 -0.403 RESID 9 (R): N 121.813 121.813 120.249 1.564 RESID 9 (R): HA 4.469 4.469 4.424 0.045 RESID 9 (R): C 178.148 178.148 174.910 3.238 RESID 9 (R): CA 56.779 56.779 55.258 1.521 RESID 9 (R): CB 31.062 31.062 30.128 0.934 RESID 9 (R): H 8.352 8.352 7.731 0.621 RESID 10 (T): N 116.680 116.680 120.559 -3.879 RESID 10 (T): HA 4.487 4.487 4.654 -0.167 RESID 10 (T): CA 59.286 59.286 61.837 -2.551 RESID 10 (T): CB 64.412 64.412 70.709 -6.297 RESID 10 (T): H 8.263 8.263 8.253 0.010 RESID 11 (C): N 124.443 124.443 121.248 3.195 RESID 11 (C): HA 6.292 6.292 4.727 1.565 RESID 11 (C): C 169.873 169.873 174.189 -4.316 RESID 11 (C): CA 55.610 55.610 57.754 -2.144 RESID 11 (C): CB 44.241 44.241 29.915 14.326 RESID 11 (C): H 8.166 8.166 8.494 -0.328 RESID 12 (V): N 118.379 118.379 121.068 -2.689 RESID 12 (V): HA 4.713 4.713 4.634 0.079 RESID 12 (V): CA 60.970 60.970 60.780 0.190 RESID 12 (V): CB 35.720 35.720 33.861 1.859 RESID 12 (V): H 9.190 9.190 8.936 0.254 RESID 13 (S): N 118.231 118.231 120.507 -2.276 RESID 13 (S): HA 5.457 5.457 5.178 0.279 RESID 13 (S): CA 57.815 57.815 56.616 1.199 RESID 13 (S): CB 66.744 66.744 65.377 1.367 RESID 13 (S): H 8.477 8.477 8.367 0.110 RESID 14 (L): N 125.590 125.590 125.307 0.283 RESID 14 (L): HA 4.816 4.816 4.671 0.145 RESID 14 (L): C 176.497 176.497 175.985 0.512 RESID 14 (L): CA 55.068 55.068 54.085 0.983 RESID 14 (L): CB 45.750 45.750 44.374 1.376 RESID 14 (L): H 9.031 9.031 9.243 -0.212 RESID 15 (T): N 121.083 121.083 121.213 -0.130 RESID 15 (T): HA 4.870 4.870 4.538 0.332 RESID 15 (T): C 171.445 171.445 173.811 -2.366 RESID 15 (T): CA 62.607 62.607 62.216 0.391 RESID 15 (T): CB 70.127 70.127 69.821 0.306 RESID 15 (T): H 8.684 8.684 8.560 0.124 RESID 16 (T): N 117.142 117.142 118.231 -1.089 RESID 16 (T): HA 4.724 4.724 4.646 0.078 RESID 16 (T): CA 61.091 61.091 60.167 0.924 RESID 16 (T): CB 71.260 71.260 70.096 1.164 RESID 16 (T): H 8.114 8.114 8.874 -0.760 RESID 17 (Q): N 119.423 119.423 120.830 -1.407 RESID 17 (Q): HA 4.497 4.497 4.148 0.349 RESID 17 (Q): CA 56.561 56.561 57.012 -0.451 RESID 17 (Q): CB 29.844 29.844 29.605 0.239 RESID 17 (Q): H 8.260 8.260 8.430 -0.170 RESID 18 (R): N 119.630 119.630 124.590 -4.960 RESID 18 (R): HA 4.507 4.507 4.154 0.353 RESID 18 (R): C 177.434 177.434 175.575 1.859 RESID 18 (R): CA 57.111 57.111 56.598 0.513 RESID 18 (R): CB 30.895 30.895 29.182 1.713 RESID 18 (R): H 8.190 8.190 8.688 -0.498 RESID 19 (L): N 125.797 125.797 126.206 -0.409 RESID 19 (L): CA 52.241 52.241 50.850 1.391 RESID 19 (L): CB 43.403 43.403 43.272 0.131 RESID 19 (L): H 8.674 8.674 7.934 0.740 RESID 20 (P): HA 4.788 4.788 4.664 0.124 RESID 20 (P): C 177.352 177.352 175.832 1.520 RESID 20 (P): CA 63.146 63.146 62.514 0.632 RESID 20 (P): CB 29.492 29.492 32.071 -2.579 RESID 21 (V): N 119.308 119.308 118.579 0.729 RESID 21 (V): HA 4.138 4.138 4.520 -0.382 RESID 21 (V): CA 61.308 61.308 59.882 1.426 RESID 21 (V): CB 34.628 34.628 34.388 0.240 RESID 21 (V): H 7.850 7.850 7.653 0.197 RESID 22 (S): N 121.709 121.709 116.888 4.821 RESID 22 (S): HA 4.589 4.589 4.393 0.196 RESID 22 (S): C 170.922 170.922 174.813 -3.891 RESID 22 (S): CA 59.316 59.316 60.161 -0.845 RESID 22 (S): CB 64.576 64.576 63.600 0.976 RESID 22 (S): H 8.671 8.671 8.421 0.250 RESID 23 (R): N 120.473 120.473 116.824 3.649 RESID 23 (R): HA 4.579 4.579 4.457 0.122 RESID 23 (R): C 171.215 171.215 173.507 -2.292 RESID 23 (R): CA 55.396 55.396 54.994 0.402 RESID 23 (R): CB 32.391 32.391 32.041 0.350 RESID 23 (R): H 7.828 7.828 7.625 0.203 RESID 24 (I): N 120.563 120.563 121.579 -1.016 RESID 24 (I): HA 4.435 4.435 5.178 -0.743 RESID 24 (I): C 176.100 176.100 175.530 0.570 RESID 24 (I): CA 62.503 62.503 58.999 3.504 RESID 24 (I): CB 39.509 39.509 38.079 1.430 RESID 24 (I): H 8.085 8.085 8.295 -0.210 RESID 25 (K): N 127.474 127.474 125.075 2.399 RESID 25 (K): HA 4.771 4.771 4.551 0.220 RESID 25 (K): C 173.336 173.336 174.462 -1.126 RESID 25 (K): CA 55.120 55.120 54.005 1.115 RESID 25 (K): CB 35.825 35.825 35.423 0.402 RESID 25 (K): H 8.526 8.526 8.123 0.403 RESID 26 (T): N 114.644 114.644 113.613 1.031 RESID 26 (T): HA 5.512 5.512 5.442 0.070 RESID 26 (T): C 169.422 169.422 173.630 -4.208 RESID 26 (T): CA 60.264 60.264 59.789 0.475 RESID 26 (T): CB 72.098 72.098 70.276 1.822 RESID 26 (T): H 7.998 7.998 7.847 0.151 RESID 27 (Y): N 122.745 122.745 124.264 -1.519 RESID 27 (Y): HA 4.877 4.877 4.691 0.186 RESID 27 (Y): CA 57.331 57.331 57.819 -0.488 RESID 27 (Y): CB 42.601 42.601 41.704 0.897 RESID 27 (Y): H 8.848 8.848 8.411 0.437 RESID 28 (T): N 117.167 117.167 119.869 -2.702 RESID 28 (T): HA 5.005 5.005 5.254 -0.249 RESID 28 (T): C 169.027 169.027 173.343 -4.316 RESID 28 (T): CA 61.921 61.921 61.749 0.172 RESID 28 (T): CB 70.988 70.988 69.773 1.215 RESID 28 (T): H 8.532 8.532 8.662 -0.130 RESID 29 (I): N 124.474 124.474 128.029 -3.555 RESID 29 (I): HA 4.352 4.352 4.468 -0.116 RESID 29 (I): C 171.747 171.747 174.971 -3.224 RESID 29 (I): CA 60.205 60.205 60.339 -0.134 RESID 29 (I): CB 42.025 42.025 39.755 2.270 RESID 29 (I): H 8.782 8.782 9.203 -0.421 RESID 30 (T): N 120.157 120.157 119.526 0.631 RESID 30 (T): HA 5.143 5.143 5.634 -0.491 RESID 30 (T): C 170.054 170.054 174.218 -4.164 RESID 30 (T): CA 60.664 60.664 59.755 0.909 RESID 30 (T): CB 71.397 71.397 69.029 2.368 RESID 30 (T): H 8.475 8.475 8.675 -0.200 RESID 31 (E): N 126.425 126.425 124.544 1.881 RESID 31 (E): HA 4.651 4.651 4.493 0.158 RESID 31 (E): C 176.004 176.004 176.402 -0.398 RESID 31 (E): CA 55.212 55.212 55.432 -0.220 RESID 31 (E): CB 31.637 31.637 30.337 1.300 RESID 31 (E): H 8.589 8.589 7.890 0.699 RESID 32 (G): N 116.534 116.534 115.500 1.034 RESID 32 (G): CA 47.692 47.692 45.397 2.295 RESID 32 (G): H 8.996 8.996 8.841 0.155 RESID 33 (S): HA 4.452 4.452 4.153 0.299 RESID 33 (S): C 173.267 173.267 173.026 0.241 RESID 33 (S): CA 59.715 59.715 58.854 0.861 RESID 33 (S): CB 59.715 59.715 63.397 -3.682 RESID 34 (L): N 116.305 116.305 119.666 -3.361 RESID 34 (L): HA 4.661 4.661 4.585 0.076 RESID 34 (L): C 173.314 173.314 174.680 -1.366 RESID 34 (L): CA 55.304 55.304 54.300 1.004 RESID 34 (L): CB 44.132 44.132 44.012 0.120 RESID 34 (L): H 8.425 8.425 7.663 0.762 RESID 35 (R): N 127.474 127.474 126.105 1.369 RESID 35 (R): HA 5.191 5.191 5.332 -0.141 RESID 35 (R): C 175.720 175.720 175.199 0.521 RESID 35 (R): CA 55.304 55.304 54.584 0.720 RESID 35 (R): CB 32.808 32.808 31.723 1.085 RESID 35 (R): H 8.560 8.560 9.164 -0.604 RESID 36 (C): N 122.335 122.335 124.423 -2.088 RESID 36 (C): HA 5.849 5.849 5.363 0.486 RESID 36 (C): CA 55.839 55.839 58.411 -2.572 RESID 36 (C): CB 50.065 50.065 29.941 20.124 RESID 36 (C): H 9.179 9.179 9.327 -0.148 RESID 37 (V): N 122.327 122.327 124.362 -2.035 RESID 37 (V): HA 4.753 4.753 5.244 -0.491 RESID 37 (V): CA 61.106 61.106 60.705 0.401 RESID 37 (V): CB 35.159 35.159 34.800 0.359 RESID 37 (V): H 9.308 9.308 9.487 -0.179 RESID 38 (I): N 126.295 126.295 125.739 0.556 RESID 38 (I): HA 4.848 4.848 5.109 -0.261 RESID 38 (I): CA 60.480 60.480 59.990 0.490 RESID 38 (I): CB 40.891 40.891 40.562 0.329 RESID 38 (I): H 9.014 9.014 8.831 0.183 RESID 39 (F): N 124.882 124.882 127.098 -2.216 RESID 39 (F): HA 5.307 5.307 5.191 0.116 RESID 39 (F): C 174.855 174.855 175.614 -0.759 RESID 39 (F): CA 56.498 56.498 56.400 0.098 RESID 39 (F): CB 41.507 41.507 40.309 1.198 RESID 39 (F): H 9.700 9.700 9.431 0.269 RESID 40 (I): N 124.722 124.722 126.694 -1.972 RESID 40 (I): HA 4.722 4.722 4.504 0.218 RESID 40 (I): C 173.603 173.603 175.050 -1.447 RESID 40 (I): CA 61.736 61.736 60.851 0.885 RESID 40 (I): CB 38.911 38.911 38.337 0.574 RESID 40 (I): H 9.313 9.313 8.635 0.678 RESID 41 (T): N 116.571 116.571 120.587 -4.016 RESID 41 (T): HA 4.988 4.988 4.794 0.194 RESID 41 (T): C 171.363 171.363 174.143 -2.780 RESID 41 (T): CA 59.776 59.776 59.302 0.474 RESID 41 (T): CB 72.930 72.930 71.510 1.420 RESID 41 (T): H 8.593 8.593 8.746 -0.153 RESID 42 (K): N 116.228 116.228 117.204 -0.976 RESID 42 (K): HA 4.407 4.407 4.537 -0.131 RESID 42 (K): CA 59.500 59.500 56.468 3.032 RESID 42 (K): CB 33.333 33.333 30.952 2.381 RESID 42 (K): H 8.597 8.597 8.602 -0.005 RESID 43 (R): N 113.916 113.916 117.926 -4.010 RESID 43 (R): HA 4.651 4.651 4.483 0.168 RESID 43 (R): C 176.160 176.160 174.399 1.761 RESID 43 (R): CA 55.212 55.212 56.677 -1.465 RESID 43 (R): CB 31.550 31.550 33.242 -1.692 RESID 43 (R): H 7.753 7.753 7.595 0.158 RESID 44 (G): N 107.712 107.712 105.745 1.967 RESID 44 (G): C 163.798 163.798 171.818 -8.020 RESID 44 (G): CA 46.122 46.122 44.537 1.585 RESID 44 (G): H 7.498 7.498 8.280 -0.782 RESID 45 (L): N 120.948 120.948 120.358 0.590 RESID 45 (L): HA 5.531 5.531 5.523 0.008 RESID 45 (L): C 175.801 175.801 175.119 0.682 RESID 45 (L): CA 54.201 54.201 54.175 0.026 RESID 45 (L): CB 47.446 47.446 46.757 0.689 RESID 45 (L): H 8.374 8.374 9.142 -0.768 RESID 46 (K): N 124.968 124.968 123.788 1.180 RESID 46 (K): HA 5.333 5.333 5.018 0.315 RESID 46 (K): C 171.169 171.169 175.017 -3.848 RESID 46 (K): CA 55.855 55.855 54.888 0.967 RESID 46 (K): CB 36.746 36.746 35.502 1.244 RESID 46 (K): H 9.115 9.115 9.088 0.027 RESID 47 (V): N 126.006 126.006 122.404 3.602 RESID 47 (V): HA 5.253 5.253 5.245 0.008 RESID 47 (V): C 173.892 173.892 173.932 -0.040 RESID 47 (V): CA 60.940 60.940 60.145 0.795 RESID 47 (V): CB 34.851 34.851 32.879 1.972 RESID 47 (V): H 9.221 9.221 8.969 0.252 RESID 48 (C): N 123.279 123.279 127.273 -3.994 RESID 48 (C): HA 6.040 6.040 4.937 1.103 RESID 48 (C): C 172.554 172.554 172.968 -0.414 RESID 48 (C): CA 55.181 55.181 57.896 -2.715 RESID 48 (C): CB 48.662 48.662 28.710 19.952 RESID 48 (C): H 9.201 9.201 9.272 -0.071 RESID 49 (C): N 119.872 119.872 128.457 -8.585 RESID 49 (C): HA 5.679 5.679 5.331 0.348 RESID 49 (C): CA 56.214 56.214 58.018 -1.804 RESID 49 (C): CB 48.015 48.015 31.073 16.942 RESID 49 (C): H 9.117 9.117 9.008 0.109 RESID 50 (D): N 123.093 123.093 124.348 -1.255 RESID 50 (D): HA 5.162 5.162 5.115 0.047 RESID 50 (D): CA 52.869 52.869 52.323 0.546 RESID 50 (D): CB 42.838 42.838 43.940 -1.102 RESID 50 (D): H 8.837 8.837 9.226 -0.389 RESID 51 (P): HA 4.725 4.725 4.488 0.237 RESID 51 (P): C 178.489 178.489 176.086 2.403 RESID 51 (P): CA 63.575 63.575 62.877 0.698 RESID 51 (P): CB 32.550 32.550 30.787 1.763 RESID 52 (Q): N 120.594 120.594 114.191 6.403 RESID 52 (Q): HA 4.368 4.368 4.211 0.157 RESID 52 (Q): C 175.779 175.779 174.910 0.869 RESID 52 (Q): CA 56.155 56.155 56.867 -0.712 RESID 52 (Q): CB 30.069 30.069 26.766 3.303 RESID 52 (Q): H 8.504 8.504 8.098 0.406 RESID 53 (A): N 124.936 124.936 124.467 0.469 RESID 53 (A): HA 4.342 4.342 4.309 0.033 RESID 53 (A): CA 53.214 53.214 53.384 -0.170 RESID 53 (A): CB 19.978 19.978 19.883 0.096 RESID 53 (A): H 8.290 8.290 9.380 -1.090 RESID 54 (T): N 112.200 112.200 112.204 -0.004 RESID 54 (T): HA 4.318 4.318 4.062 0.256 RESID 54 (T): CA 62.594 62.594 63.407 -0.813 RESID 54 (T): CB 70.341 70.341 69.842 0.499 RESID 54 (T): H 8.011 8.011 8.440 -0.429 RESID 55 (W): N 122.937 122.937 119.984 2.953 RESID 55 (W): HA 4.803 4.803 4.285 0.518 RESID 55 (W): C 176.602 176.602 175.327 1.275 RESID 55 (W): CA 57.651 57.651 57.148 0.503 RESID 55 (W): CB 30.105 30.105 26.143 3.962 RESID 55 (W): H 7.979 7.979 8.618 -0.639 RESID 56 (V): N 121.829 121.829 113.246 8.583 RESID 56 (V): HA 4.031 4.031 4.007 0.024 RESID 56 (V): C 175.779 175.779 175.743 0.036 RESID 56 (V): CA 63.060 63.060 61.723 1.337 RESID 56 (V): CB 33.012 33.012 32.274 0.738 RESID 56 (V): H 7.817 7.817 7.752 0.065 RESID 57 (R): N 123.817 123.817 122.732 1.085 RESID 57 (R): HA 4.305 4.305 4.716 -0.411 RESID 57 (R): C 176.484 176.484 174.813 1.671 RESID 57 (R): CA 56.741 56.741 55.313 1.428 RESID 57 (R): CB 31.502 31.502 32.632 -1.129 RESID 57 (R): H 8.087 8.087 8.539 -0.452 RESID 58 (D): N 121.452 121.452 119.844 1.608 RESID 58 (D): HA 4.717 4.717 4.842 -0.125 RESID 58 (D): C 177.508 177.508 175.323 2.185 RESID 58 (D): CA 54.966 54.966 53.483 1.483 RESID 58 (D): CB 42.021 42.021 42.466 -0.445 RESID 58 (D): H 8.240 8.240 8.290 -0.050 RESID 59 (V): N 120.104 120.104 123.559 -3.455 RESID 59 (V): HA 4.167 4.167 4.386 -0.219 RESID 59 (V): C 177.636 177.636 174.725 2.911 RESID 59 (V): CA 63.146 63.146 62.143 1.003 RESID 59 (V): CB 33.377 33.377 33.106 0.271 RESID 59 (V): H 8.059 8.059 8.529 -0.470 RESID 60 (V): N 123.394 123.394 123.388 0.006 RESID 60 (V): HA 4.143 4.143 4.266 -0.123 RESID 60 (V): C 177.956 177.956 173.293 4.663 RESID 60 (V): CA 63.452 63.452 61.212 2.240 RESID 60 (V): CB 33.012 33.012 32.649 0.363 RESID 60 (V): H 8.115 8.115 7.838 0.277 RESID 61 (R): N 124.402 124.402 128.094 -3.692 RESID 61 (R): HA 4.633 4.633 4.904 -0.271 RESID 61 (R): C 177.786 177.786 175.260 2.526 RESID 61 (R): CA 56.713 56.713 54.589 2.124 RESID 61 (R): CB 31.306 31.306 30.898 0.408 RESID 61 (R): H 8.350 8.350 8.185 0.165 RESID 62 (S): N 121.629 121.629 121.926 -0.297 RESID 62 (S): HA 4.579 4.579 4.494 0.085 RESID 62 (S): C 177.687 177.687 173.463 4.224 RESID 62 (S): CA 56.270 56.270 57.258 -0.988 RESID 62 (S): CB 70.537 70.537 63.877 6.660 RESID 62 (S): H 8.253 8.253 8.406 -0.153 RESID 63 (M): N 121.452 121.452 128.216 -6.764 RESID 63 (M): HA 4.706 4.706 5.129 -0.423 RESID 63 (M): C 177.252 177.252 175.203 2.049 RESID 63 (M): CA 54.861 54.861 55.031 -0.169 RESID 63 (M): CB 31.514 31.514 34.289 -2.775 RESID 63 (M): H 8.245 8.245 8.898 -0.653 RESID 64 (D): N 120.811 120.811 127.218 -6.407 RESID 64 (D): C 177.786 177.786 174.762 3.024 RESID 64 (D): CA 56.468 56.468 53.522 2.946 RESID 64 (D): CB 33.377 33.377 43.216 -9.839 RESID 64 (D): H 8.251 8.251 8.955 -0.704 RESID 65 (R): N 120.563 120.563 122.304 -1.741 RESID 65 (R): HA 4.469 4.469 4.608 -0.139 RESID 65 (R): C 179.397 179.397 174.878 4.519 RESID 65 (R): CA 57.080 57.080 55.952 1.128 RESID 65 (R): CB 33.510 33.510 30.638 2.872 RESID 65 (R): H 8.145 8.145 8.571 -0.426 N HA C CA CB H RESID 3 (S): 5.259 ----- -1.915 4.052 0.228 -0.213 RESID 4 (E): 2.313 ----- 2.115 0.778 1.015 -0.298 RESID 5 (V): -6.278 0.126 ----- 0.997 1.204 -0.180 RESID 6 (S): -4.844 0.269 ----- -0.778 1.351 -0.341 RESID 7 (D): 0.875 0.020 1.850 1.137 0.084 0.106 RESID 8 (K): 1.862 0.262 1.600 -0.195 -1.561 -0.403 RESID 9 (R): 1.564 0.045 3.238 1.521 0.934 0.621 RESID 10 (T): -3.879 -0.167 ----- -2.551 -6.297 0.010 RESID 11 (C): 3.195 1.565 -4.316 -2.144 14.326 -0.328 RESID 12 (V): -2.689 0.079 ----- 0.190 1.859 0.254 RESID 13 (S): -2.276 0.279 ----- 1.199 1.367 0.110 RESID 14 (L): 0.283 0.145 0.512 0.983 1.376 -0.212 RESID 15 (T): -0.130 0.332 -2.366 0.391 0.306 0.124 RESID 16 (T): -1.089 0.078 ----- 0.924 1.164 -0.760 RESID 17 (Q): -1.407 0.349 ----- -0.451 0.239 -0.170 RESID 18 (R): -4.960 0.353 1.859 0.513 1.713 -0.498 RESID 19 (L): -0.409 ----- ----- 1.391 0.131 0.740 RESID 20 (P): ----- 0.124 1.520 0.632 -2.579 ----- RESID 21 (V): 0.729 -0.382 ----- 1.426 0.240 0.197 RESID 22 (S): 4.821 0.196 -3.891 -0.845 0.976 0.250 RESID 23 (R): 3.649 0.122 -2.292 0.402 0.350 0.203 RESID 24 (I): -1.016 -0.743 0.570 3.504 1.430 -0.210 RESID 25 (K): 2.399 0.220 -1.126 1.115 0.402 0.403 RESID 26 (T): 1.031 0.070 -4.208 0.475 1.822 0.151 RESID 27 (Y): -1.519 0.186 ----- -0.488 0.897 0.437 RESID 28 (T): -2.702 -0.249 -4.316 0.172 1.215 -0.130 RESID 29 (I): -3.555 -0.116 -3.224 -0.134 2.270 -0.421 RESID 30 (T): 0.631 -0.491 -4.164 0.909 2.368 -0.200 RESID 31 (E): 1.881 0.158 -0.398 -0.220 1.300 0.699 RESID 32 (G): 1.034 ----- ----- 2.295 ----- 0.155 RESID 33 (S): ----- 0.299 0.241 0.861 -3.682 ----- RESID 34 (L): -3.361 0.076 -1.366 1.004 0.120 0.762 RESID 35 (R): 1.369 -0.141 0.521 0.720 1.085 -0.604 RESID 36 (C): -2.088 0.486 ----- -2.572 20.124 -0.148 RESID 37 (V): -2.035 -0.491 ----- 0.401 0.359 -0.179 RESID 38 (I): 0.556 -0.261 ----- 0.490 0.329 0.183 RESID 39 (F): -2.216 0.116 -0.759 0.098 1.198 0.269 RESID 40 (I): -1.972 0.218 -1.447 0.885 0.574 0.678 RESID 41 (T): -4.016 0.194 -2.780 0.474 1.420 -0.153 RESID 42 (K): -0.976 -0.131 ----- 3.032 2.381 -0.005 RESID 43 (R): -4.010 0.168 1.761 -1.465 -1.692 0.158 RESID 44 (G): 1.967 ----- -8.020 1.585 ----- -0.782 RESID 45 (L): 0.590 0.008 0.682 0.026 0.689 -0.768 RESID 46 (K): 1.180 0.315 -3.848 0.967 1.244 0.027 RESID 47 (V): 3.602 0.008 -0.040 0.795 1.972 0.252 RESID 48 (C): -3.994 1.103 -0.414 -2.715 19.952 -0.071 RESID 49 (C): -8.585 0.348 ----- -1.804 16.942 0.109 RESID 50 (D): -1.255 0.047 ----- 0.546 -1.102 -0.389 RESID 51 (P): ----- 0.237 2.403 0.698 1.763 ----- RESID 52 (Q): 6.403 0.157 0.869 -0.712 3.303 0.406 RESID 53 (A): 0.469 0.033 ----- -0.170 0.096 -1.090 RESID 54 (T): -0.004 0.256 ----- -0.813 0.499 -0.429 RESID 55 (W): 2.953 0.518 1.275 0.503 3.962 -0.639 RESID 56 (V): 8.583 0.024 0.036 1.337 0.738 0.065 RESID 57 (R): 1.085 -0.411 1.671 1.428 -1.129 -0.452 RESID 58 (D): 1.608 -0.125 2.185 1.483 -0.445 -0.050 RESID 59 (V): -3.455 -0.219 2.911 1.003 0.271 -0.470 RESID 60 (V): 0.006 -0.123 4.663 2.240 0.363 0.277 RESID 61 (R): -3.692 -0.271 2.526 2.124 0.408 0.165 RESID 62 (S): -0.297 0.085 4.224 -0.988 6.660 -0.153 RESID 63 (M): -6.764 -0.423 2.049 -0.169 -2.775 -0.653 RESID 64 (D): -6.407 ----- 3.024 2.946 -9.839 -0.704 RESID 65 (R): -1.741 -0.139 4.519 1.128 2.872 -0.426 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 60 Average Difference: 0.529 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 61 Average Difference: -0.072 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 2.763 ppm Count: 45 Average Difference: 0.006 +/- 2.795 ppm DATA CS_STAT_INFO CA RMS: 1.736 ppm Count: 64 Average Difference: -0.634 +/- 1.629 ppm DATA CS_STAT_INFO CB RMS: 5.132 ppm Count: 61 Average Difference: -1.620 +/- 4.910 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 60 Average Difference: 0.079 +/- 0.413 ppm