For BMRB entry 19043: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 128.312 -2.955 RESID 2 (D): C 175.535 175.535 176.049 -0.514 RESID 2 (D): CA 54.307 54.307 54.113 0.194 RESID 2 (D): CB 41.470 41.470 40.239 1.230 RESID 2 (D): H 8.762 8.762 8.783 -0.021 RESID 3 (N): N 120.441 120.441 118.651 1.790 RESID 3 (N): HA 4.700 4.700 4.202 0.498 RESID 3 (N): C 175.246 175.246 175.380 -0.134 RESID 3 (N): CA 53.289 53.289 54.117 -0.828 RESID 3 (N): CB 39.086 39.086 38.445 0.641 RESID 3 (N): H 8.548 8.548 8.328 0.220 RESID 4 (K): N 121.461 121.461 118.683 2.778 RESID 4 (K): HA 4.215 4.215 4.070 0.145 RESID 4 (K): C 176.404 176.404 176.089 0.315 RESID 4 (K): CA 56.853 56.853 56.449 0.404 RESID 4 (K): CB 32.780 32.780 31.679 1.101 RESID 4 (K): H 8.337 8.337 7.813 0.524 RESID 5 (F): N 119.538 119.538 115.431 4.107 RESID 5 (F): C 175.433 175.433 175.198 0.235 RESID 5 (F): CA 57.792 57.792 58.195 -0.403 RESID 5 (F): CB 40.067 40.067 35.625 4.442 RESID 5 (F): H 8.277 8.277 7.210 1.067 RESID 6 (N): N 121.168 121.168 119.980 1.188 RESID 6 (N): HA 4.817 4.817 4.641 0.176 RESID 6 (N): C 175.884 175.884 176.429 -0.545 RESID 6 (N): CA 52.785 52.785 53.825 -1.040 RESID 6 (N): CB 39.371 39.371 39.324 0.047 RESID 6 (N): H 8.443 8.443 8.179 0.264 RESID 7 (K): N 121.688 121.688 121.403 0.285 RESID 7 (K): HA 3.945 3.945 4.158 -0.213 RESID 7 (K): C 178.196 178.196 178.494 -0.298 RESID 7 (K): CA 58.901 58.901 59.280 -0.379 RESID 7 (K): CB 32.125 32.125 32.355 -0.230 RESID 7 (K): H 8.460 8.460 8.628 -0.168 RESID 8 (E): N 119.926 119.926 118.690 1.236 RESID 8 (E): HA 4.081 4.081 4.072 0.009 RESID 8 (E): C 179.894 179.894 179.071 0.823 RESID 8 (E): CA 59.839 59.839 59.715 0.124 RESID 8 (E): CB 28.941 28.941 29.168 -0.227 RESID 8 (E): H 8.386 8.386 8.776 -0.390 RESID 9 (Q): N 121.401 121.401 118.124 3.277 RESID 9 (Q): HA 4.097 4.097 4.108 -0.011 RESID 9 (Q): C 177.324 177.324 178.298 -0.974 RESID 9 (Q): CA 59.383 59.383 59.061 0.322 RESID 9 (Q): CB 28.869 28.869 28.520 0.349 RESID 9 (Q): H 8.307 8.307 8.710 -0.403 RESID 10 (Q): N 120.060 120.060 119.648 0.412 RESID 10 (Q): HA 3.222 3.222 4.069 -0.847 RESID 10 (Q): C 176.888 176.888 178.339 -1.451 RESID 10 (Q): CA 58.949 58.949 58.918 0.031 RESID 10 (Q): CB 28.841 28.841 28.676 0.165 RESID 10 (Q): H 8.040 8.040 7.856 0.184 RESID 11 (N): N 116.214 116.214 118.908 -2.694 RESID 11 (N): HA 4.350 4.350 4.605 -0.255 RESID 11 (N): C 177.828 177.828 177.488 0.340 RESID 11 (N): CA 56.257 56.257 56.029 0.228 RESID 11 (N): CB 38.210 38.210 38.066 0.144 RESID 11 (N): H 8.366 8.366 8.393 -0.027 RESID 12 (A): N 121.429 121.429 122.900 -1.471 RESID 12 (A): HA 4.009 4.009 4.014 -0.005 RESID 12 (A): C 177.850 177.850 179.077 -1.227 RESID 12 (A): CA 55.293 55.293 55.140 0.153 RESID 12 (A): CB 18.321 18.321 18.454 -0.133 RESID 12 (A): H 7.915 7.915 8.207 -0.292 RESID 13 (F): N 118.052 118.052 120.218 -2.166 RESID 13 (F): HA 3.573 3.573 3.971 -0.398 RESID 13 (F): C 175.832 175.832 177.217 -1.385 RESID 13 (F): CA 61.855 61.855 62.091 -0.236 RESID 13 (F): CB 38.917 38.917 38.939 -0.022 RESID 13 (F): H 8.097 8.097 7.459 0.638 RESID 14 (Y): N 116.000 116.000 117.242 -1.242 RESID 14 (Y): HA 3.985 3.985 4.026 -0.041 RESID 14 (Y): C 178.860 178.860 178.382 0.478 RESID 14 (Y): CA 59.795 59.795 61.453 -1.658 RESID 14 (Y): CB 36.980 36.980 37.800 -0.820 RESID 14 (Y): H 8.040 8.040 7.666 0.374 RESID 15 (E): N 118.737 118.737 118.203 0.534 RESID 15 (E): HA 3.971 3.971 3.850 0.121 RESID 15 (E): C 180.184 180.184 179.331 0.853 RESID 15 (E): CA 60.607 60.607 59.158 1.449 RESID 15 (E): CB 29.722 29.722 28.916 0.806 RESID 15 (E): H 8.244 8.244 8.308 -0.064 RESID 16 (I): N 119.695 119.695 118.347 1.348 RESID 16 (I): HA 3.353 3.353 3.709 -0.356 RESID 16 (I): C 177.760 177.760 177.694 0.066 RESID 16 (I): CA 65.654 65.654 64.360 1.294 RESID 16 (I): CB 37.403 37.403 37.799 -0.396 RESID 16 (I): H 8.336 8.336 7.556 0.780 RESID 17 (L): N 117.709 117.709 119.499 -1.790 RESID 17 (L): HA 3.553 3.553 3.933 -0.380 RESID 17 (L): C 176.565 176.565 178.375 -1.810 RESID 17 (L): CA 57.559 57.559 57.144 0.415 RESID 17 (L): CB 41.838 41.838 41.562 0.276 RESID 17 (L): H 7.738 7.738 7.543 0.195 RESID 18 (H): N 110.934 110.934 116.869 -5.935 RESID 18 (H): HA 4.497 4.497 4.307 0.190 RESID 18 (H): C 175.243 175.243 175.949 -0.706 RESID 18 (H): CA 56.056 56.056 57.848 -1.792 RESID 18 (H): CB 30.648 30.648 30.150 0.498 RESID 18 (H): H 7.150 7.150 8.002 -0.852 RESID 19 (L): N 123.586 123.586 121.781 1.805 RESID 19 (L): HA 4.418 4.418 4.284 0.134 RESID 19 (L): CA 53.476 53.476 53.943 -0.467 RESID 19 (L): CB 40.322 40.322 41.271 -0.949 RESID 19 (L): H 7.249 7.249 7.598 -0.349 RESID 20 (P): HA 4.431 4.431 4.425 0.006 RESID 20 (P): C 178.092 178.092 177.702 0.390 RESID 20 (P): CA 64.897 64.897 64.916 -0.019 RESID 20 (P): CB 32.572 32.572 32.228 0.344 RESID 21 (N): N 113.952 113.952 116.507 -2.555 RESID 21 (N): HA 5.009 5.009 4.509 0.500 RESID 21 (N): C 176.397 176.397 175.747 0.650 RESID 21 (N): CA 52.629 52.629 54.043 -1.414 RESID 21 (N): CB 38.810 38.810 38.472 0.338 RESID 21 (N): H 8.871 8.871 8.179 0.692 RESID 22 (L): N 117.526 117.526 121.817 -4.291 RESID 22 (L): HA 4.401 4.401 4.318 0.083 RESID 22 (L): C 176.879 176.879 175.041 1.838 RESID 22 (L): CA 54.457 54.457 55.086 -0.629 RESID 22 (L): CB 42.520 42.520 43.293 -0.773 RESID 22 (L): H 6.563 6.563 8.152 -1.589 RESID 23 (N): N 120.219 120.219 121.595 -1.376 RESID 23 (N): HA 4.868 4.868 4.728 0.140 RESID 23 (N): C 175.507 175.507 176.266 -0.759 RESID 23 (N): CA 51.416 51.416 52.118 -0.702 RESID 23 (N): CB 38.712 38.712 39.676 -0.964 RESID 23 (N): H 8.612 8.612 8.119 0.493 RESID 24 (E): N 118.801 118.801 120.085 -1.284 RESID 24 (E): HA 3.874 3.874 3.915 -0.041 RESID 24 (E): C 177.799 177.799 178.585 -0.786 RESID 24 (E): CA 60.191 60.191 60.360 -0.169 RESID 24 (E): CB 29.365 29.365 29.299 0.066 RESID 24 (E): H 8.735 8.735 8.918 -0.183 RESID 25 (E): N 119.198 119.198 118.850 0.348 RESID 25 (E): HA 3.978 3.978 4.010 -0.032 RESID 25 (E): C 180.078 180.078 179.247 0.831 RESID 25 (E): CA 59.891 59.891 59.431 0.460 RESID 25 (E): CB 29.131 29.131 29.164 -0.033 RESID 25 (E): H 8.229 8.229 8.736 -0.507 RESID 26 (Q): N 119.646 119.646 118.250 1.396 RESID 26 (Q): HA 3.940 3.940 4.089 -0.149 RESID 26 (Q): C 178.154 178.154 178.370 -0.216 RESID 26 (Q): CA 57.893 57.893 58.443 -0.550 RESID 26 (Q): CB 28.902 28.902 28.941 -0.039 RESID 26 (Q): H 8.425 8.425 8.170 0.255 RESID 27 (R): N 119.454 119.454 120.318 -0.864 RESID 27 (R): HA 3.786 3.786 4.146 -0.360 RESID 27 (R): C 177.863 177.863 178.367 -0.504 RESID 27 (R): CA 60.630 60.630 60.069 0.561 RESID 27 (R): CB 29.644 29.644 30.147 -0.503 RESID 27 (R): H 8.548 8.548 8.397 0.151 RESID 28 (N): N 116.833 116.833 117.713 -0.880 RESID 28 (N): HA 4.332 4.332 4.495 -0.163 RESID 28 (N): C 177.234 177.234 177.255 -0.021 RESID 28 (N): CA 56.038 56.038 56.052 -0.014 RESID 28 (N): CB 37.685 37.685 38.303 -0.618 RESID 28 (N): H 8.569 8.569 8.631 -0.062 RESID 29 (A): N 122.687 122.687 123.393 -0.706 RESID 29 (A): HA 4.054 4.054 4.054 -0.000 RESID 29 (A): C 181.045 181.045 179.618 1.427 RESID 29 (A): CA 55.250 55.250 54.627 0.623 RESID 29 (A): CB 17.820 17.820 18.268 -0.448 RESID 29 (A): H 7.793 7.793 7.363 0.430 RESID 30 (F): N 116.979 116.979 117.639 -0.660 RESID 30 (F): HA 4.378 4.378 4.201 0.177 RESID 30 (F): C 177.887 177.887 178.050 -0.163 RESID 30 (F): CA 62.619 62.619 61.865 0.754 RESID 30 (F): CB 39.459 39.459 38.722 0.737 RESID 30 (F): H 8.017 8.017 7.515 0.502 RESID 31 (I): N 119.553 119.553 119.170 0.383 RESID 31 (I): HA 3.778 3.778 3.627 0.151 RESID 31 (I): C 177.084 177.084 178.129 -1.045 RESID 31 (I): CA 65.645 65.645 65.277 0.368 RESID 31 (I): CB 37.115 37.115 37.504 -0.389 RESID 31 (I): H 8.372 8.372 8.306 0.066 RESID 32 (Q): N 119.108 119.108 119.418 -0.310 RESID 32 (Q): HA 3.806 3.806 3.996 -0.190 RESID 32 (Q): C 177.836 177.836 178.475 -0.639 RESID 32 (Q): CA 58.768 58.768 59.408 -0.640 RESID 32 (Q): CB 27.978 27.978 28.658 -0.680 RESID 32 (Q): H 8.389 8.389 8.163 0.226 RESID 33 (S): N 114.437 114.437 115.162 -0.725 RESID 33 (S): HA 4.212 4.212 4.269 -0.057 RESID 33 (S): C 175.469 175.469 176.833 -1.364 RESID 33 (S): CA 62.403 62.403 61.148 1.254 RESID 33 (S): CB 63.794 63.794 62.967 0.827 RESID 33 (S): H 8.078 8.078 7.793 0.285 RESID 34 (L): N 122.967 122.967 123.784 -0.817 RESID 34 (L): HA 3.910 3.910 4.191 -0.281 RESID 34 (L): C 177.506 177.506 178.398 -0.892 RESID 34 (L): CA 57.428 57.428 57.751 -0.323 RESID 34 (L): CB 42.812 42.812 42.037 0.775 RESID 34 (L): H 8.495 8.495 8.307 0.188 RESID 35 (K): N 115.859 115.859 118.258 -2.399 RESID 35 (K): HA 3.813 3.813 4.109 -0.296 RESID 35 (K): C 177.628 177.628 178.108 -0.480 RESID 35 (K): CA 56.877 56.877 58.662 -1.785 RESID 35 (K): CB 32.019 32.019 32.314 -0.295 RESID 35 (K): H 7.815 7.815 7.678 0.137 RESID 36 (D): N 116.741 116.741 117.169 -0.428 RESID 36 (D): HA 4.514 4.514 4.623 -0.109 RESID 36 (D): C 177.324 177.324 176.369 0.955 RESID 36 (D): CA 56.686 56.686 55.561 1.125 RESID 36 (D): CB 40.671 40.671 42.129 -1.458 RESID 36 (D): H 7.943 7.943 7.753 0.190 RESID 37 (D): N 116.686 116.686 116.897 -0.211 RESID 37 (D): HA 5.041 5.041 5.028 0.013 RESID 37 (D): CA 51.946 51.946 52.457 -0.511 RESID 37 (D): CB 40.523 40.523 42.517 -1.994 RESID 37 (D): H 8.125 8.125 7.771 0.354 RESID 38 (P): HA 4.583 4.583 4.523 0.060 RESID 38 (P): C 179.200 179.200 178.228 0.972 RESID 38 (P): CA 64.537 64.537 64.460 0.077 RESID 38 (P): CB 31.886 31.886 32.088 -0.202 RESID 39 (S): N 114.963 114.963 113.883 1.080 RESID 39 (S): HA 4.178 4.178 4.284 -0.106 RESID 39 (S): C 176.151 176.151 176.107 0.044 RESID 39 (S): CA 61.197 61.197 60.978 0.219 RESID 39 (S): CB 62.729 62.729 62.399 0.330 RESID 39 (S): H 8.315 8.315 8.504 -0.189 RESID 40 (Q): N 120.058 120.058 119.769 0.289 RESID 40 (Q): HA 4.660 4.660 4.481 0.179 RESID 40 (Q): C 176.192 176.192 177.166 -0.974 RESID 40 (Q): CA 54.981 54.981 55.444 -0.463 RESID 40 (Q): CB 28.168 28.168 27.930 0.238 RESID 40 (Q): H 7.820 7.820 7.798 0.022 RESID 41 (S): N 115.553 115.553 116.060 -0.507 RESID 41 (S): HA 3.845 3.845 4.110 -0.265 RESID 41 (S): C 174.181 174.181 175.383 -1.202 RESID 41 (S): CA 63.957 63.957 61.027 2.930 RESID 41 (S): CB 63.191 63.191 62.736 0.455 RESID 41 (S): H 7.666 7.666 7.772 -0.106 RESID 42 (A): N 122.360 122.360 122.549 -0.189 RESID 42 (A): HA 4.123 4.123 4.235 -0.112 RESID 42 (A): C 180.996 180.996 178.955 2.041 RESID 42 (A): CA 55.563 55.563 53.940 1.623 RESID 42 (A): CB 18.056 18.056 19.267 -1.212 RESID 42 (A): H 8.556 8.556 7.885 0.671 RESID 43 (N): N 118.974 118.974 118.795 0.179 RESID 43 (N): HA 4.519 4.519 4.532 -0.013 RESID 43 (N): C 177.972 177.972 177.815 0.157 RESID 43 (N): CA 55.854 55.854 56.492 -0.638 RESID 43 (N): CB 38.149 38.149 38.270 -0.121 RESID 43 (N): H 7.950 7.950 7.486 0.464 RESID 44 (L): N 122.070 122.070 120.661 1.409 RESID 44 (L): HA 4.189 4.189 4.397 -0.208 RESID 44 (L): C 178.332 178.332 179.409 -1.077 RESID 44 (L): CA 57.834 57.834 57.978 -0.144 RESID 44 (L): CB 42.351 42.351 41.868 0.483 RESID 44 (L): H 8.789 8.789 8.578 0.211 RESID 45 (L): N 118.621 118.621 119.312 -0.691 RESID 45 (L): HA 3.805 3.805 3.719 0.086 RESID 45 (L): C 177.832 177.832 178.538 -0.706 RESID 45 (L): CA 57.885 57.885 57.761 0.124 RESID 45 (L): CB 41.806 41.806 41.558 0.248 RESID 45 (L): H 8.283 8.283 7.558 0.725 RESID 46 (A): N 119.525 119.525 120.541 -1.016 RESID 46 (A): HA 4.010 4.010 3.878 0.132 RESID 46 (A): C 181.250 181.250 179.961 1.289 RESID 46 (A): CA 55.296 55.296 55.127 0.169 RESID 46 (A): CB 17.951 17.951 18.015 -0.064 RESID 46 (A): H 7.640 7.640 7.764 -0.124 RESID 47 (E): N 119.572 119.572 118.326 1.246 RESID 47 (E): HA 4.030 4.030 4.098 -0.068 RESID 47 (E): C 178.895 178.895 178.909 -0.014 RESID 47 (E): CA 59.166 59.166 58.958 0.208 RESID 47 (E): CB 29.538 29.538 29.849 -0.312 RESID 47 (E): H 8.139 8.139 8.277 -0.138 RESID 48 (A): N 123.953 123.953 122.452 1.501 RESID 48 (A): HA 3.527 3.527 3.687 -0.160 RESID 48 (A): C 179.636 179.636 179.169 0.467 RESID 48 (A): CA 55.516 55.516 54.438 1.079 RESID 48 (A): CB 17.245 17.245 17.684 -0.439 RESID 48 (A): H 8.468 8.468 7.770 0.698 RESID 49 (K): N 117.926 117.926 118.179 -0.253 RESID 49 (K): HA 3.739 3.739 3.910 -0.171 RESID 49 (K): C 178.761 178.761 178.707 0.054 RESID 49 (K): CA 60.392 60.392 59.611 0.781 RESID 49 (K): CB 32.089 32.089 32.333 -0.244 RESID 49 (K): H 8.459 8.459 8.418 0.041 RESID 50 (K): N 120.194 120.194 119.390 0.804 RESID 50 (K): HA 4.088 4.088 4.075 0.013 RESID 50 (K): C 179.859 179.859 178.470 1.389 RESID 50 (K): CA 59.735 59.735 59.007 0.728 RESID 50 (K): CB 32.462 32.462 32.520 -0.057 RESID 50 (K): H 7.702 7.702 7.764 -0.062 RESID 51 (L): N 122.126 122.126 119.147 2.979 RESID 51 (L): HA 4.127 4.127 4.253 -0.126 RESID 51 (L): C 178.123 178.123 178.048 0.075 RESID 51 (L): CA 57.597 57.597 56.576 1.021 RESID 51 (L): CB 42.352 42.352 42.193 0.159 RESID 51 (L): H 8.023 8.023 7.462 0.561 RESID 52 (N): N 116.675 116.675 117.311 -0.636 RESID 52 (N): HA 3.935 3.935 4.431 -0.496 RESID 52 (N): C 177.668 177.668 176.661 1.007 RESID 52 (N): CA 57.917 57.917 56.073 1.844 RESID 52 (N): CB 41.936 41.936 38.581 3.355 RESID 52 (N): H 8.537 8.537 8.184 0.353 RESID 53 (D): N 118.725 118.725 118.672 0.053 RESID 53 (D): HA 4.444 4.444 4.576 -0.132 RESID 53 (D): C 178.936 178.936 176.430 2.506 RESID 53 (D): CA 56.933 56.933 55.531 1.402 RESID 53 (D): CB 40.095 40.095 41.390 -1.295 RESID 53 (D): H 8.220 8.220 7.835 0.385 RESID 54 (A): N 122.872 122.872 121.245 1.627 RESID 54 (A): HA 4.232 4.232 4.158 0.074 RESID 54 (A): C 179.354 179.354 178.710 0.644 RESID 54 (A): CA 54.341 54.341 54.055 0.286 RESID 54 (A): CB 18.605 18.605 19.168 -0.563 RESID 54 (A): H 8.037 8.037 7.090 0.947 RESID 55 (Q): N 115.052 115.052 116.268 -1.216 RESID 55 (Q): HA 4.378 4.378 4.350 0.028 RESID 55 (Q): C 174.116 174.116 175.261 -1.145 RESID 55 (Q): CA 54.954 54.954 55.199 -0.245 RESID 55 (Q): CB 28.224 28.224 29.464 -1.240 RESID 55 (Q): H 7.512 7.512 7.559 -0.047 RESID 56 (A): N 124.556 124.556 125.117 -0.561 RESID 56 (A): HA 4.348 4.348 4.419 -0.071 RESID 56 (A): CA 51.037 51.037 51.041 -0.005 RESID 56 (A): CB 17.979 17.979 18.588 -0.609 RESID 56 (A): H 7.100 7.100 7.469 -0.369 RESID 57 (P): HA 4.412 4.412 4.501 -0.089 RESID 57 (P): C 176.151 176.151 176.434 -0.283 RESID 57 (P): CA 63.283 63.283 62.418 0.865 RESID 57 (P): CB 31.993 31.993 32.126 -0.133 N HA C CA CB H RESID 3 (N): 1.790 0.498 -0.134 -0.828 0.641 0.220 RESID 4 (K): 2.778 0.145 0.315 0.404 1.101 0.524 RESID 5 (F): 4.107 ----- 0.235 -0.403 4.442 1.067 RESID 6 (N): 1.188 0.176 -0.545 -1.040 0.047 0.264 RESID 7 (K): 0.285 -0.213 -0.298 -0.379 -0.230 -0.168 RESID 8 (E): 1.236 0.009 0.823 0.124 -0.227 -0.390 RESID 9 (Q): 3.277 -0.011 -0.974 0.322 0.349 -0.403 RESID 10 (Q): 0.412 -0.847 -1.451 0.031 0.165 0.184 RESID 11 (N): -2.694 -0.255 0.340 0.228 0.144 -0.027 RESID 12 (A): -1.471 -0.005 -1.227 0.153 -0.133 -0.292 RESID 13 (F): -2.166 -0.398 -1.385 -0.236 -0.022 0.638 RESID 14 (Y): -1.242 -0.041 0.478 -1.658 -0.820 0.374 RESID 15 (E): 0.534 0.121 0.853 1.449 0.806 -0.064 RESID 16 (I): 1.348 -0.356 0.066 1.294 -0.396 0.780 RESID 17 (L): -1.790 -0.380 -1.810 0.415 0.276 0.195 RESID 18 (H): -5.935 0.190 -0.706 -1.792 0.498 -0.852 RESID 19 (L): 1.805 0.134 ----- -0.467 -0.949 -0.349 RESID 20 (P): ----- 0.006 0.390 -0.019 0.344 ----- RESID 21 (N): -2.555 0.500 0.650 -1.414 0.338 0.692 RESID 22 (L): -4.291 0.083 1.838 -0.629 -0.773 -1.589 RESID 23 (N): -1.376 0.140 -0.759 -0.702 -0.964 0.493 RESID 24 (E): -1.284 -0.041 -0.786 -0.169 0.066 -0.183 RESID 25 (E): 0.348 -0.032 0.831 0.460 -0.033 -0.507 RESID 26 (Q): 1.396 -0.149 -0.216 -0.550 -0.039 0.255 RESID 27 (R): -0.864 -0.360 -0.504 0.561 -0.503 0.151 RESID 28 (N): -0.880 -0.163 -0.021 -0.014 -0.618 -0.062 RESID 29 (A): -0.706 -0.000 1.427 0.623 -0.448 0.430 RESID 30 (F): -0.660 0.177 -0.163 0.754 0.737 0.502 RESID 31 (I): 0.383 0.151 -1.045 0.368 -0.389 0.066 RESID 32 (Q): -0.310 -0.190 -0.639 -0.640 -0.680 0.226 RESID 33 (S): -0.725 -0.057 -1.364 1.254 0.827 0.285 RESID 34 (L): -0.817 -0.281 -0.892 -0.323 0.775 0.188 RESID 35 (K): -2.399 -0.296 -0.480 -1.785 -0.295 0.137 RESID 36 (D): -0.428 -0.109 0.955 1.125 -1.458 0.190 RESID 37 (D): -0.211 0.013 ----- -0.511 -1.994 0.354 RESID 38 (P): ----- 0.060 0.972 0.077 -0.202 ----- RESID 39 (S): 1.080 -0.106 0.044 0.219 0.330 -0.189 RESID 40 (Q): 0.289 0.179 -0.974 -0.463 0.238 0.022 RESID 41 (S): -0.507 -0.265 -1.202 2.930 0.455 -0.106 RESID 42 (A): -0.189 -0.112 2.041 1.623 -1.212 0.671 RESID 43 (N): 0.179 -0.013 0.157 -0.638 -0.121 0.464 RESID 44 (L): 1.409 -0.208 -1.077 -0.144 0.483 0.211 RESID 45 (L): -0.691 0.086 -0.706 0.124 0.248 0.725 RESID 46 (A): -1.016 0.132 1.289 0.169 -0.064 -0.124 RESID 47 (E): 1.246 -0.068 -0.014 0.208 -0.312 -0.138 RESID 48 (A): 1.501 -0.160 0.467 1.079 -0.439 0.698 RESID 49 (K): -0.253 -0.171 0.054 0.781 -0.244 0.041 RESID 50 (K): 0.804 0.013 1.389 0.728 -0.057 -0.062 RESID 51 (L): 2.979 -0.126 0.075 1.021 0.159 0.561 RESID 52 (N): -0.636 -0.496 1.007 1.844 3.355 0.353 RESID 53 (D): 0.053 -0.132 2.506 1.402 -1.295 0.385 RESID 54 (A): 1.627 0.074 0.644 0.286 -0.563 0.947 RESID 55 (Q): -1.216 0.028 -1.145 -0.245 -1.240 -0.047 RESID 56 (A): -0.561 -0.071 ----- -0.005 -0.609 -0.369 RESID 57 (P): ----- -0.089 -0.283 0.865 -0.133 ----- DATA CS_STAT_INFO N RMS: 1.810 ppm Count: 53 Average Difference: 0.166 +/- 1.820 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 54 Average Difference: 0.061 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 53 Average Difference: 0.028 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 56 Average Difference: -0.144 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 56 Average Difference: -0.011 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 53 Average Difference: -0.139 +/- 0.457 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 122.734 2.623 RESID 2 (D): C 175.535 175.535 176.046 -0.511 RESID 2 (D): CA 54.307 54.307 55.000 -0.693 RESID 2 (D): CB 41.470 41.470 40.820 0.650 RESID 2 (D): H 8.762 8.762 8.420 0.342 RESID 3 (N): N 120.441 120.441 114.348 6.093 RESID 3 (N): HA 4.700 4.700 4.484 0.216 RESID 3 (N): C 175.246 175.246 174.604 0.642 RESID 3 (N): CA 53.289 53.289 53.425 -0.136 RESID 3 (N): CB 39.086 39.086 38.394 0.692 RESID 3 (N): H 8.548 8.548 8.156 0.392 RESID 4 (K): N 121.461 121.461 115.449 6.012 RESID 4 (K): HA 4.215 4.215 3.973 0.242 RESID 4 (K): C 176.404 176.404 177.054 -0.650 RESID 4 (K): CA 56.853 56.853 57.037 -0.184 RESID 4 (K): CB 32.780 32.780 31.785 0.995 RESID 4 (K): H 8.337 8.337 7.893 0.444 RESID 5 (F): N 119.538 119.538 118.455 1.083 RESID 5 (F): C 175.433 175.433 175.345 0.088 RESID 5 (F): CA 57.792 57.792 57.222 0.570 RESID 5 (F): CB 40.067 40.067 36.246 3.821 RESID 5 (F): H 8.277 8.277 7.570 0.707 RESID 6 (N): N 121.168 121.168 120.954 0.214 RESID 6 (N): HA 4.817 4.817 4.575 0.242 RESID 6 (N): C 175.884 175.884 176.748 -0.864 RESID 6 (N): CA 52.785 52.785 53.806 -1.021 RESID 6 (N): CB 39.371 39.371 39.536 -0.165 RESID 6 (N): H 8.443 8.443 7.963 0.480 RESID 7 (K): N 121.688 121.688 121.273 0.415 RESID 7 (K): HA 3.945 3.945 4.145 -0.200 RESID 7 (K): C 178.196 178.196 178.516 -0.320 RESID 7 (K): CA 58.901 58.901 59.346 -0.445 RESID 7 (K): CB 32.125 32.125 32.395 -0.270 RESID 7 (K): H 8.460 8.460 8.564 -0.104 RESID 8 (E): N 119.926 119.926 118.131 1.795 RESID 8 (E): HA 4.081 4.081 3.941 0.140 RESID 8 (E): C 179.894 179.894 178.807 1.087 RESID 8 (E): CA 59.839 59.839 60.136 -0.297 RESID 8 (E): CB 28.941 28.941 29.078 -0.137 RESID 8 (E): H 8.386 8.386 8.644 -0.258 RESID 9 (Q): N 121.401 121.401 117.536 3.865 RESID 9 (Q): HA 4.097 4.097 4.085 0.012 RESID 9 (Q): C 177.324 177.324 178.168 -0.844 RESID 9 (Q): CA 59.383 59.383 59.284 0.099 RESID 9 (Q): CB 28.869 28.869 28.348 0.521 RESID 9 (Q): H 8.307 8.307 8.520 -0.213 RESID 10 (Q): N 120.060 120.060 119.831 0.229 RESID 10 (Q): HA 3.222 3.222 4.005 -0.783 RESID 10 (Q): C 176.888 176.888 178.301 -1.413 RESID 10 (Q): CA 58.949 58.949 59.061 -0.112 RESID 10 (Q): CB 28.841 28.841 28.595 0.246 RESID 10 (Q): H 8.040 8.040 7.900 0.140 RESID 11 (N): N 116.214 116.214 118.963 -2.749 RESID 11 (N): HA 4.350 4.350 4.578 -0.228 RESID 11 (N): C 177.828 177.828 177.614 0.214 RESID 11 (N): CA 56.257 56.257 56.130 0.127 RESID 11 (N): CB 38.210 38.210 37.995 0.215 RESID 11 (N): H 8.366 8.366 8.439 -0.073 RESID 12 (A): N 121.429 121.429 123.649 -2.220 RESID 12 (A): HA 4.009 4.009 4.076 -0.067 RESID 12 (A): C 177.850 177.850 179.106 -1.256 RESID 12 (A): CA 55.293 55.293 54.972 0.321 RESID 12 (A): CB 18.321 18.321 18.488 -0.168 RESID 12 (A): H 7.915 7.915 8.244 -0.329 RESID 13 (F): N 118.052 118.052 120.004 -1.952 RESID 13 (F): HA 3.573 3.573 3.999 -0.426 RESID 13 (F): C 175.832 175.832 177.154 -1.322 RESID 13 (F): CA 61.855 61.855 61.928 -0.073 RESID 13 (F): CB 38.917 38.917 39.017 -0.100 RESID 13 (F): H 8.097 8.097 7.628 0.469 RESID 14 (Y): N 116.000 116.000 118.044 -2.044 RESID 14 (Y): HA 3.985 3.985 3.966 0.019 RESID 14 (Y): C 178.860 178.860 178.304 0.556 RESID 14 (Y): CA 59.795 59.795 61.365 -1.570 RESID 14 (Y): CB 36.980 36.980 37.719 -0.739 RESID 14 (Y): H 8.040 8.040 7.916 0.124 RESID 15 (E): N 118.737 118.737 119.490 -0.753 RESID 15 (E): HA 3.971 3.971 3.697 0.274 RESID 15 (E): C 180.184 180.184 179.218 0.966 RESID 15 (E): CA 60.607 60.607 59.332 1.275 RESID 15 (E): CB 29.722 29.722 29.395 0.327 RESID 15 (E): H 8.244 8.244 8.121 0.123 RESID 16 (I): N 119.695 119.695 117.754 1.941 RESID 16 (I): HA 3.353 3.353 3.736 -0.383 RESID 16 (I): C 177.760 177.760 177.117 0.643 RESID 16 (I): CA 65.654 65.654 64.103 1.551 RESID 16 (I): CB 37.403 37.403 37.952 -0.549 RESID 16 (I): H 8.336 8.336 7.816 0.520 RESID 17 (L): N 117.709 117.709 117.551 0.158 RESID 17 (L): HA 3.553 3.553 4.033 -0.480 RESID 17 (L): C 176.565 176.565 177.733 -1.168 RESID 17 (L): CA 57.559 57.559 56.682 0.877 RESID 17 (L): CB 41.838 41.838 41.939 -0.101 RESID 17 (L): H 7.738 7.738 7.455 0.283 RESID 18 (H): N 110.934 110.934 115.964 -5.030 RESID 18 (H): HA 4.497 4.497 4.343 0.154 RESID 18 (H): C 175.243 175.243 175.917 -0.674 RESID 18 (H): CA 56.056 56.056 57.152 -1.096 RESID 18 (H): CB 30.648 30.648 30.161 0.487 RESID 18 (H): H 7.150 7.150 7.729 -0.579 RESID 19 (L): N 123.586 123.586 121.757 1.829 RESID 19 (L): HA 4.418 4.418 4.250 0.168 RESID 19 (L): CA 53.476 53.476 54.051 -0.575 RESID 19 (L): CB 40.322 40.322 41.301 -0.979 RESID 19 (L): H 7.249 7.249 7.492 -0.243 RESID 20 (P): HA 4.431 4.431 4.446 -0.015 RESID 20 (P): C 178.092 178.092 177.409 0.683 RESID 20 (P): CA 64.897 64.897 64.386 0.511 RESID 20 (P): CB 32.572 32.572 32.401 0.171 RESID 21 (N): N 113.952 113.952 116.527 -2.575 RESID 21 (N): HA 5.009 5.009 4.502 0.507 RESID 21 (N): C 176.397 176.397 175.848 0.549 RESID 21 (N): CA 52.629 52.629 54.059 -1.430 RESID 21 (N): CB 38.810 38.810 38.425 0.385 RESID 21 (N): H 8.871 8.871 8.148 0.723 RESID 22 (L): N 117.526 117.526 121.854 -4.328 RESID 22 (L): HA 4.401 4.401 4.228 0.173 RESID 22 (L): C 176.879 176.879 175.986 0.893 RESID 22 (L): CA 54.457 54.457 55.376 -0.919 RESID 22 (L): CB 42.520 42.520 42.675 -0.155 RESID 22 (L): H 6.563 6.563 8.178 -1.615 RESID 23 (N): N 120.219 120.219 124.241 -4.022 RESID 23 (N): HA 4.868 4.868 4.744 0.124 RESID 23 (N): C 175.507 175.507 176.154 -0.647 RESID 23 (N): CA 51.416 51.416 52.282 -0.866 RESID 23 (N): CB 38.712 38.712 39.565 -0.853 RESID 23 (N): H 8.612 8.612 8.064 0.548 RESID 24 (E): N 118.801 118.801 119.316 -0.515 RESID 24 (E): HA 3.874 3.874 4.041 -0.167 RESID 24 (E): C 177.799 177.799 178.361 -0.562 RESID 24 (E): CA 60.191 60.191 60.009 0.182 RESID 24 (E): CB 29.365 29.365 29.398 -0.034 RESID 24 (E): H 8.735 8.735 8.958 -0.223 RESID 25 (E): N 119.198 119.198 120.179 -0.981 RESID 25 (E): HA 3.978 3.978 4.116 -0.138 RESID 25 (E): C 180.078 180.078 179.181 0.897 RESID 25 (E): CA 59.891 59.891 59.554 0.337 RESID 25 (E): CB 29.131 29.131 28.750 0.381 RESID 25 (E): H 8.229 8.229 8.814 -0.585 RESID 26 (Q): N 119.646 119.646 118.380 1.266 RESID 26 (Q): HA 3.940 3.940 4.036 -0.096 RESID 26 (Q): C 178.154 178.154 178.442 -0.288 RESID 26 (Q): CA 57.893 57.893 58.908 -1.015 RESID 26 (Q): CB 28.902 28.902 28.464 0.438 RESID 26 (Q): H 8.425 8.425 8.431 -0.006 RESID 27 (R): N 119.454 119.454 120.255 -0.801 RESID 27 (R): HA 3.786 3.786 4.114 -0.328 RESID 27 (R): C 177.863 177.863 178.325 -0.462 RESID 27 (R): CA 60.630 60.630 60.073 0.557 RESID 27 (R): CB 29.644 29.644 30.158 -0.514 RESID 27 (R): H 8.548 8.548 7.975 0.573 RESID 28 (N): N 116.833 116.833 118.020 -1.187 RESID 28 (N): HA 4.332 4.332 4.431 -0.099 RESID 28 (N): C 177.234 177.234 177.576 -0.342 RESID 28 (N): CA 56.038 56.038 56.030 0.008 RESID 28 (N): CB 37.685 37.685 38.347 -0.662 RESID 28 (N): H 8.569 8.569 8.516 0.053 RESID 29 (A): N 122.687 122.687 122.002 0.685 RESID 29 (A): HA 4.054 4.054 4.101 -0.047 RESID 29 (A): C 181.045 181.045 179.038 2.007 RESID 29 (A): CA 55.250 55.250 54.672 0.578 RESID 29 (A): CB 17.820 17.820 18.335 -0.515 RESID 29 (A): H 7.793 7.793 7.668 0.125 RESID 30 (F): N 116.979 116.979 118.384 -1.405 RESID 30 (F): HA 4.378 4.378 4.298 0.080 RESID 30 (F): C 177.887 177.887 177.827 0.060 RESID 30 (F): CA 62.619 62.619 61.134 1.485 RESID 30 (F): CB 39.459 39.459 39.038 0.421 RESID 30 (F): H 8.017 8.017 7.512 0.505 RESID 31 (I): N 119.553 119.553 119.610 -0.057 RESID 31 (I): HA 3.778 3.778 3.690 0.088 RESID 31 (I): C 177.084 177.084 177.920 -0.836 RESID 31 (I): CA 65.645 65.645 65.250 0.395 RESID 31 (I): CB 37.115 37.115 37.717 -0.602 RESID 31 (I): H 8.372 8.372 8.597 -0.225 RESID 32 (Q): N 119.108 119.108 119.904 -0.796 RESID 32 (Q): HA 3.806 3.806 3.981 -0.175 RESID 32 (Q): C 177.836 177.836 178.451 -0.615 RESID 32 (Q): CA 58.768 58.768 59.639 -0.871 RESID 32 (Q): CB 27.978 27.978 28.645 -0.667 RESID 32 (Q): H 8.389 8.389 8.270 0.119 RESID 33 (S): N 114.437 114.437 114.501 -0.064 RESID 33 (S): HA 4.212 4.212 4.274 -0.062 RESID 33 (S): C 175.469 175.469 176.895 -1.426 RESID 33 (S): CA 62.403 62.403 60.644 1.759 RESID 33 (S): CB 63.794 63.794 62.755 1.039 RESID 33 (S): H 8.078 8.078 7.764 0.314 RESID 34 (L): N 122.967 122.967 123.392 -0.425 RESID 34 (L): HA 3.910 3.910 4.213 -0.303 RESID 34 (L): C 177.506 177.506 178.340 -0.834 RESID 34 (L): CA 57.428 57.428 57.262 0.166 RESID 34 (L): CB 42.812 42.812 41.861 0.951 RESID 34 (L): H 8.495 8.495 7.698 0.797 RESID 35 (K): N 115.859 115.859 118.633 -2.774 RESID 35 (K): HA 3.813 3.813 4.195 -0.382 RESID 35 (K): C 177.628 177.628 178.187 -0.559 RESID 35 (K): CA 56.877 56.877 58.758 -1.881 RESID 35 (K): CB 32.019 32.019 32.141 -0.122 RESID 35 (K): H 7.815 7.815 7.699 0.116 RESID 36 (D): N 116.741 116.741 117.171 -0.430 RESID 36 (D): HA 4.514 4.514 4.619 -0.105 RESID 36 (D): C 177.324 177.324 175.983 1.341 RESID 36 (D): CA 56.686 56.686 55.358 1.328 RESID 36 (D): CB 40.671 40.671 41.960 -1.289 RESID 36 (D): H 7.943 7.943 7.861 0.082 RESID 37 (D): N 116.686 116.686 118.439 -1.753 RESID 37 (D): HA 5.041 5.041 5.128 -0.087 RESID 37 (D): CA 51.946 51.946 51.672 0.274 RESID 37 (D): CB 40.523 40.523 41.831 -1.308 RESID 37 (D): H 8.125 8.125 7.950 0.175 RESID 38 (P): HA 4.583 4.583 4.459 0.124 RESID 38 (P): C 179.200 179.200 178.125 1.075 RESID 38 (P): CA 64.537 64.537 64.271 0.266 RESID 38 (P): CB 31.886 31.886 32.051 -0.165 RESID 39 (S): N 114.963 114.963 115.436 -0.473 RESID 39 (S): HA 4.178 4.178 4.334 -0.156 RESID 39 (S): C 176.151 176.151 175.851 0.300 RESID 39 (S): CA 61.197 61.197 61.513 -0.316 RESID 39 (S): CB 62.729 62.729 62.617 0.112 RESID 39 (S): H 8.315 8.315 8.555 -0.240 RESID 40 (Q): N 120.058 120.058 119.652 0.406 RESID 40 (Q): HA 4.660 4.660 4.512 0.148 RESID 40 (Q): C 176.192 176.192 177.002 -0.810 RESID 40 (Q): CA 54.981 54.981 55.039 -0.058 RESID 40 (Q): CB 28.168 28.168 28.054 0.114 RESID 40 (Q): H 7.820 7.820 7.772 0.048 RESID 41 (S): N 115.553 115.553 116.864 -1.311 RESID 41 (S): HA 3.845 3.845 4.042 -0.197 RESID 41 (S): C 174.181 174.181 175.641 -1.460 RESID 41 (S): CA 63.957 63.957 61.975 1.982 RESID 41 (S): CB 63.191 63.191 63.038 0.153 RESID 41 (S): H 7.666 7.666 7.671 -0.005 RESID 42 (A): N 122.360 122.360 121.817 0.543 RESID 42 (A): HA 4.123 4.123 4.204 -0.081 RESID 42 (A): C 180.996 180.996 178.758 2.238 RESID 42 (A): CA 55.563 55.563 54.092 1.471 RESID 42 (A): CB 18.056 18.056 18.804 -0.748 RESID 42 (A): H 8.556 8.556 8.203 0.353 RESID 43 (N): N 118.974 118.974 118.894 0.080 RESID 43 (N): HA 4.519 4.519 4.524 -0.005 RESID 43 (N): C 177.972 177.972 177.739 0.233 RESID 43 (N): CA 55.854 55.854 56.126 -0.272 RESID 43 (N): CB 38.149 38.149 38.523 -0.374 RESID 43 (N): H 7.950 7.950 7.791 0.159 RESID 44 (L): N 122.070 122.070 120.437 1.633 RESID 44 (L): HA 4.189 4.189 4.343 -0.154 RESID 44 (L): C 178.332 178.332 179.175 -0.843 RESID 44 (L): CA 57.834 57.834 58.082 -0.248 RESID 44 (L): CB 42.351 42.351 41.793 0.558 RESID 44 (L): H 8.789 8.789 8.626 0.163 RESID 45 (L): N 118.621 118.621 119.346 -0.725 RESID 45 (L): HA 3.805 3.805 3.732 0.073 RESID 45 (L): C 177.832 177.832 178.434 -0.602 RESID 45 (L): CA 57.885 57.885 57.670 0.214 RESID 45 (L): CB 41.806 41.806 41.573 0.233 RESID 45 (L): H 8.283 8.283 7.508 0.775 RESID 46 (A): N 119.525 119.525 120.286 -0.761 RESID 46 (A): HA 4.010 4.010 3.911 0.099 RESID 46 (A): C 181.250 181.250 180.010 1.240 RESID 46 (A): CA 55.296 55.296 54.997 0.299 RESID 46 (A): CB 17.951 17.951 18.077 -0.126 RESID 46 (A): H 7.640 7.640 7.747 -0.107 RESID 47 (E): N 119.572 119.572 118.122 1.450 RESID 47 (E): HA 4.030 4.030 4.149 -0.119 RESID 47 (E): C 178.895 178.895 178.645 0.250 RESID 47 (E): CA 59.166 59.166 58.678 0.488 RESID 47 (E): CB 29.538 29.538 29.881 -0.343 RESID 47 (E): H 8.139 8.139 8.348 -0.209 RESID 48 (A): N 123.953 123.953 122.671 1.282 RESID 48 (A): HA 3.527 3.527 3.629 -0.102 RESID 48 (A): C 179.636 179.636 179.028 0.608 RESID 48 (A): CA 55.516 55.516 54.333 1.183 RESID 48 (A): CB 17.245 17.245 17.757 -0.512 RESID 48 (A): H 8.468 8.468 7.702 0.766 RESID 49 (K): N 117.926 117.926 118.158 -0.232 RESID 49 (K): HA 3.739 3.739 3.906 -0.167 RESID 49 (K): C 178.761 178.761 178.670 0.091 RESID 49 (K): CA 60.392 60.392 59.678 0.714 RESID 49 (K): CB 32.089 32.089 32.303 -0.214 RESID 49 (K): H 8.459 8.459 8.364 0.095 RESID 50 (K): N 120.194 120.194 119.182 1.012 RESID 50 (K): HA 4.088 4.088 4.076 0.012 RESID 50 (K): C 179.859 179.859 178.359 1.500 RESID 50 (K): CA 59.735 59.735 58.936 0.799 RESID 50 (K): CB 32.462 32.462 32.495 -0.033 RESID 50 (K): H 7.702 7.702 7.577 0.126 RESID 51 (L): N 122.126 122.126 119.470 2.656 RESID 51 (L): HA 4.127 4.127 4.227 -0.100 RESID 51 (L): C 178.123 178.123 178.175 -0.052 RESID 51 (L): CA 57.597 57.597 56.796 0.801 RESID 51 (L): CB 42.352 42.352 42.217 0.135 RESID 51 (L): H 8.023 8.023 7.402 0.621 RESID 52 (N): N 116.675 116.675 117.056 -0.381 RESID 52 (N): HA 3.935 3.935 4.420 -0.485 RESID 52 (N): C 177.668 177.668 175.802 1.866 RESID 52 (N): CA 57.917 57.917 56.198 1.719 RESID 52 (N): CB 41.936 41.936 38.688 3.248 RESID 52 (N): H 8.537 8.537 8.309 0.228 RESID 53 (D): N 118.725 118.725 117.542 1.183 RESID 53 (D): HA 4.444 4.444 4.530 -0.087 RESID 53 (D): C 178.936 178.936 177.038 1.898 RESID 53 (D): CA 56.933 56.933 55.510 1.423 RESID 53 (D): CB 40.095 40.095 41.285 -1.190 RESID 53 (D): H 8.220 8.220 7.789 0.431 RESID 54 (A): N 122.872 122.872 121.268 1.604 RESID 54 (A): HA 4.232 4.232 4.149 0.083 RESID 54 (A): C 179.354 179.354 178.901 0.453 RESID 54 (A): CA 54.341 54.341 54.069 0.272 RESID 54 (A): CB 18.605 18.605 19.266 -0.661 RESID 54 (A): H 8.037 8.037 7.120 0.917 RESID 55 (Q): N 115.052 115.052 116.459 -1.407 RESID 55 (Q): HA 4.378 4.378 4.371 0.007 RESID 55 (Q): C 174.116 174.116 175.175 -1.059 RESID 55 (Q): CA 54.954 54.954 55.111 -0.157 RESID 55 (Q): CB 28.224 28.224 29.469 -1.245 RESID 55 (Q): H 7.512 7.512 7.549 -0.037 RESID 56 (A): N 124.556 124.556 124.603 -0.047 RESID 56 (A): HA 4.348 4.348 4.519 -0.171 RESID 56 (A): CA 51.037 51.037 51.202 -0.165 RESID 56 (A): CB 17.979 17.979 18.559 -0.580 RESID 56 (A): H 7.100 7.100 7.774 -0.674 RESID 57 (P): HA 4.412 4.412 4.711 -0.299 RESID 57 (P): C 176.151 176.151 176.375 -0.224 RESID 57 (P): CA 63.283 63.283 62.310 0.973 RESID 57 (P): CB 31.993 31.993 32.364 -0.371 N HA C CA CB H RESID 3 (N): 6.093 0.216 0.642 -0.136 0.692 0.392 RESID 4 (K): 6.012 0.242 -0.650 -0.184 0.995 0.444 RESID 5 (F): 1.083 ----- 0.088 0.570 3.821 0.707 RESID 6 (N): 0.214 0.242 -0.864 -1.021 -0.165 0.480 RESID 7 (K): 0.415 -0.200 -0.320 -0.445 -0.270 -0.104 RESID 8 (E): 1.795 0.140 1.087 -0.297 -0.137 -0.258 RESID 9 (Q): 3.865 0.012 -0.844 0.099 0.521 -0.213 RESID 10 (Q): 0.229 -0.783 -1.413 -0.112 0.246 0.140 RESID 11 (N): -2.749 -0.228 0.214 0.127 0.215 -0.073 RESID 12 (A): -2.220 -0.067 -1.256 0.321 -0.168 -0.329 RESID 13 (F): -1.952 -0.426 -1.322 -0.073 -0.100 0.469 RESID 14 (Y): -2.044 0.019 0.556 -1.570 -0.739 0.124 RESID 15 (E): -0.753 0.274 0.966 1.275 0.327 0.123 RESID 16 (I): 1.941 -0.383 0.643 1.551 -0.549 0.520 RESID 17 (L): 0.158 -0.480 -1.168 0.877 -0.101 0.283 RESID 18 (H): -5.030 0.154 -0.674 -1.096 0.487 -0.579 RESID 19 (L): 1.829 0.168 ----- -0.575 -0.979 -0.243 RESID 20 (P): ----- -0.015 0.683 0.511 0.171 ----- RESID 21 (N): -2.575 0.507 0.549 -1.430 0.385 0.723 RESID 22 (L): -4.328 0.173 0.893 -0.919 -0.155 -1.615 RESID 23 (N): -4.022 0.124 -0.647 -0.866 -0.853 0.548 RESID 24 (E): -0.515 -0.167 -0.562 0.182 -0.034 -0.223 RESID 25 (E): -0.981 -0.138 0.897 0.337 0.381 -0.585 RESID 26 (Q): 1.266 -0.096 -0.288 -1.015 0.438 -0.006 RESID 27 (R): -0.801 -0.328 -0.462 0.557 -0.514 0.573 RESID 28 (N): -1.187 -0.099 -0.342 0.008 -0.662 0.053 RESID 29 (A): 0.685 -0.047 2.007 0.578 -0.515 0.125 RESID 30 (F): -1.405 0.080 0.060 1.485 0.421 0.505 RESID 31 (I): -0.057 0.088 -0.836 0.395 -0.602 -0.225 RESID 32 (Q): -0.796 -0.175 -0.615 -0.871 -0.667 0.119 RESID 33 (S): -0.064 -0.062 -1.426 1.759 1.039 0.314 RESID 34 (L): -0.425 -0.303 -0.834 0.166 0.951 0.797 RESID 35 (K): -2.774 -0.382 -0.559 -1.881 -0.122 0.116 RESID 36 (D): -0.430 -0.105 1.341 1.328 -1.289 0.082 RESID 37 (D): -1.753 -0.087 ----- 0.274 -1.308 0.175 RESID 38 (P): ----- 0.124 1.075 0.266 -0.165 ----- RESID 39 (S): -0.473 -0.156 0.300 -0.316 0.112 -0.240 RESID 40 (Q): 0.406 0.148 -0.810 -0.058 0.114 0.048 RESID 41 (S): -1.311 -0.197 -1.460 1.982 0.153 -0.005 RESID 42 (A): 0.543 -0.081 2.238 1.471 -0.748 0.353 RESID 43 (N): 0.080 -0.005 0.233 -0.272 -0.374 0.159 RESID 44 (L): 1.633 -0.154 -0.843 -0.248 0.558 0.163 RESID 45 (L): -0.725 0.073 -0.602 0.214 0.233 0.775 RESID 46 (A): -0.761 0.099 1.240 0.299 -0.126 -0.107 RESID 47 (E): 1.450 -0.119 0.250 0.488 -0.343 -0.209 RESID 48 (A): 1.282 -0.102 0.608 1.183 -0.512 0.766 RESID 49 (K): -0.232 -0.167 0.091 0.714 -0.214 0.095 RESID 50 (K): 1.012 0.012 1.500 0.799 -0.033 0.126 RESID 51 (L): 2.656 -0.100 -0.052 0.801 0.135 0.621 RESID 52 (N): -0.381 -0.485 1.866 1.719 3.248 0.228 RESID 53 (D): 1.183 -0.087 1.898 1.423 -1.190 0.431 RESID 54 (A): 1.604 0.083 0.453 0.272 -0.661 0.917 RESID 55 (Q): -1.407 0.007 -1.059 -0.157 -1.245 -0.037 RESID 56 (A): -0.047 -0.171 ----- -0.165 -0.580 -0.674 RESID 57 (P): ----- -0.299 -0.224 0.973 -0.371 ----- DATA CS_STAT_INFO N RMS: 2.119 ppm Count: 53 Average Difference: 0.040 +/- 2.139 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 54 Average Difference: 0.069 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 53 Average Difference: -0.033 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 56 Average Difference: -0.189 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 56 Average Difference: 0.004 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 53 Average Difference: -0.134 +/- 0.443 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 125.966 -0.609 RESID 2 (D): C 175.535 175.535 173.902 1.633 RESID 2 (D): CA 54.307 54.307 53.644 0.663 RESID 2 (D): CB 41.470 41.470 43.213 -1.743 RESID 2 (D): H 8.762 8.762 8.224 0.538 RESID 3 (N): N 120.441 120.441 121.555 -1.114 RESID 3 (N): HA 4.700 4.700 4.575 0.125 RESID 3 (N): C 175.246 175.246 174.154 1.092 RESID 3 (N): CA 53.289 53.289 52.693 0.596 RESID 3 (N): CB 39.086 39.086 39.353 -0.267 RESID 3 (N): H 8.548 8.548 8.139 0.409 RESID 4 (K): N 121.461 121.461 121.266 0.195 RESID 4 (K): HA 4.215 4.215 4.025 0.190 RESID 4 (K): C 176.404 176.404 176.142 0.262 RESID 4 (K): CA 56.853 56.853 57.213 -0.360 RESID 4 (K): CB 32.780 32.780 32.351 0.429 RESID 4 (K): H 8.337 8.337 8.620 -0.283 RESID 5 (F): N 119.538 119.538 114.639 4.899 RESID 5 (F): C 175.433 175.433 175.029 0.404 RESID 5 (F): CA 57.792 57.792 58.094 -0.302 RESID 5 (F): CB 40.067 40.067 36.092 3.975 RESID 5 (F): H 8.277 8.277 7.689 0.588 RESID 6 (N): N 121.168 121.168 120.988 0.180 RESID 6 (N): HA 4.817 4.817 4.680 0.137 RESID 6 (N): C 175.884 175.884 176.283 -0.399 RESID 6 (N): CA 52.785 52.785 53.267 -0.481 RESID 6 (N): CB 39.371 39.371 39.335 0.036 RESID 6 (N): H 8.443 8.443 8.389 0.054 RESID 7 (K): N 121.688 121.688 121.049 0.639 RESID 7 (K): HA 3.945 3.945 4.103 -0.158 RESID 7 (K): C 178.196 178.196 178.248 -0.052 RESID 7 (K): CA 58.901 58.901 59.352 -0.451 RESID 7 (K): CB 32.125 32.125 32.242 -0.117 RESID 7 (K): H 8.460 8.460 8.647 -0.187 RESID 8 (E): N 119.926 119.926 118.388 1.538 RESID 8 (E): HA 4.081 4.081 4.039 0.042 RESID 8 (E): C 179.894 179.894 179.011 0.883 RESID 8 (E): CA 59.839 59.839 60.222 -0.383 RESID 8 (E): CB 28.941 28.941 28.736 0.205 RESID 8 (E): H 8.386 8.386 8.918 -0.532 RESID 9 (Q): N 121.401 121.401 117.178 4.223 RESID 9 (Q): HA 4.097 4.097 4.123 -0.026 RESID 9 (Q): C 177.324 177.324 178.137 -0.813 RESID 9 (Q): CA 59.383 59.383 58.800 0.583 RESID 9 (Q): CB 28.869 28.869 28.473 0.396 RESID 9 (Q): H 8.307 8.307 8.658 -0.351 RESID 10 (Q): N 120.060 120.060 120.471 -0.411 RESID 10 (Q): HA 3.222 3.222 3.973 -0.751 RESID 10 (Q): C 176.888 176.888 178.154 -1.266 RESID 10 (Q): CA 58.949 58.949 59.051 -0.102 RESID 10 (Q): CB 28.841 28.841 28.738 0.103 RESID 10 (Q): H 8.040 8.040 7.886 0.154 RESID 11 (N): N 116.214 116.214 118.825 -2.611 RESID 11 (N): HA 4.350 4.350 4.568 -0.218 RESID 11 (N): C 177.828 177.828 177.554 0.274 RESID 11 (N): CA 56.257 56.257 56.291 -0.034 RESID 11 (N): CB 38.210 38.210 37.994 0.216 RESID 11 (N): H 8.366 8.366 8.385 -0.019 RESID 12 (A): N 121.429 121.429 122.973 -1.544 RESID 12 (A): HA 4.009 4.009 4.037 -0.028 RESID 12 (A): C 177.850 177.850 179.242 -1.392 RESID 12 (A): CA 55.293 55.293 54.912 0.381 RESID 12 (A): CB 18.321 18.321 18.404 -0.083 RESID 12 (A): H 7.915 7.915 7.905 0.010 RESID 13 (F): N 118.052 118.052 119.832 -1.780 RESID 13 (F): HA 3.573 3.573 3.947 -0.374 RESID 13 (F): C 175.832 175.832 177.227 -1.395 RESID 13 (F): CA 61.855 61.855 61.963 -0.108 RESID 13 (F): CB 38.917 38.917 38.864 0.053 RESID 13 (F): H 8.097 8.097 7.501 0.596 RESID 14 (Y): N 116.000 116.000 117.524 -1.524 RESID 14 (Y): HA 3.985 3.985 4.061 -0.076 RESID 14 (Y): C 178.860 178.860 178.345 0.515 RESID 14 (Y): CA 59.795 59.795 61.501 -1.706 RESID 14 (Y): CB 36.980 36.980 37.704 -0.724 RESID 14 (Y): H 8.040 8.040 7.749 0.291 RESID 15 (E): N 118.737 118.737 119.396 -0.659 RESID 15 (E): HA 3.971 3.971 3.826 0.145 RESID 15 (E): C 180.184 180.184 179.212 0.972 RESID 15 (E): CA 60.607 60.607 59.330 1.278 RESID 15 (E): CB 29.722 29.722 29.255 0.467 RESID 15 (E): H 8.244 8.244 8.404 -0.160 RESID 16 (I): N 119.695 119.695 118.587 1.108 RESID 16 (I): HA 3.353 3.353 3.748 -0.395 RESID 16 (I): C 177.760 177.760 177.599 0.161 RESID 16 (I): CA 65.654 65.654 64.319 1.335 RESID 16 (I): CB 37.403 37.403 38.005 -0.602 RESID 16 (I): H 8.336 8.336 7.740 0.596 RESID 17 (L): N 117.709 117.709 120.544 -2.835 RESID 17 (L): HA 3.553 3.553 3.882 -0.329 RESID 17 (L): C 176.565 176.565 178.666 -2.101 RESID 17 (L): CA 57.559 57.559 57.636 -0.077 RESID 17 (L): CB 41.838 41.838 41.621 0.217 RESID 17 (L): H 7.738 7.738 7.658 0.080 RESID 18 (H): N 110.934 110.934 116.756 -5.822 RESID 18 (H): HA 4.497 4.497 4.287 0.210 RESID 18 (H): C 175.243 175.243 175.891 -0.648 RESID 18 (H): CA 56.056 56.056 57.879 -1.823 RESID 18 (H): CB 30.648 30.648 29.985 0.663 RESID 18 (H): H 7.150 7.150 8.178 -1.028 RESID 19 (L): N 123.586 123.586 121.831 1.755 RESID 19 (L): HA 4.418 4.418 4.263 0.155 RESID 19 (L): CA 53.476 53.476 53.974 -0.498 RESID 19 (L): CB 40.322 40.322 41.375 -1.053 RESID 19 (L): H 7.249 7.249 7.633 -0.384 RESID 20 (P): HA 4.431 4.431 4.437 -0.006 RESID 20 (P): C 178.092 178.092 177.613 0.479 RESID 20 (P): CA 64.897 64.897 64.794 0.103 RESID 20 (P): CB 32.572 32.572 32.254 0.318 RESID 21 (N): N 113.952 113.952 116.472 -2.520 RESID 21 (N): HA 5.009 5.009 4.513 0.496 RESID 21 (N): C 176.397 176.397 175.838 0.559 RESID 21 (N): CA 52.629 52.629 54.130 -1.500 RESID 21 (N): CB 38.810 38.810 38.423 0.387 RESID 21 (N): H 8.871 8.871 8.149 0.722 RESID 22 (L): N 117.526 117.526 121.155 -3.629 RESID 22 (L): HA 4.401 4.401 4.354 0.047 RESID 22 (L): C 176.879 176.879 175.207 1.672 RESID 22 (L): CA 54.457 54.457 54.668 -0.211 RESID 22 (L): CB 42.520 42.520 43.602 -1.082 RESID 22 (L): H 6.563 6.563 8.108 -1.545 RESID 23 (N): N 120.219 120.219 120.283 -0.064 RESID 23 (N): HA 4.868 4.868 4.835 0.033 RESID 23 (N): C 175.507 175.507 176.023 -0.516 RESID 23 (N): CA 51.416 51.416 51.573 -0.157 RESID 23 (N): CB 38.712 38.712 39.793 -1.081 RESID 23 (N): H 8.612 8.612 8.013 0.599 RESID 24 (E): N 118.801 118.801 119.158 -0.357 RESID 24 (E): HA 3.874 3.874 4.011 -0.137 RESID 24 (E): C 177.799 177.799 178.261 -0.462 RESID 24 (E): CA 60.191 60.191 60.314 -0.123 RESID 24 (E): CB 29.365 29.365 29.093 0.272 RESID 24 (E): H 8.735 8.735 8.899 -0.164 RESID 25 (E): N 119.198 119.198 119.192 0.006 RESID 25 (E): HA 3.978 3.978 3.997 -0.019 RESID 25 (E): C 180.078 180.078 179.299 0.779 RESID 25 (E): CA 59.891 59.891 59.367 0.524 RESID 25 (E): CB 29.131 29.131 29.234 -0.103 RESID 25 (E): H 8.229 8.229 8.711 -0.482 RESID 26 (Q): N 119.646 119.646 117.624 2.022 RESID 26 (Q): HA 3.940 3.940 4.053 -0.113 RESID 26 (Q): C 178.154 178.154 178.495 -0.341 RESID 26 (Q): CA 57.893 57.893 58.221 -0.328 RESID 26 (Q): CB 28.902 28.902 28.617 0.284 RESID 26 (Q): H 8.425 8.425 7.813 0.612 RESID 27 (R): N 119.454 119.454 120.629 -1.175 RESID 27 (R): HA 3.786 3.786 4.146 -0.360 RESID 27 (R): C 177.863 177.863 178.529 -0.666 RESID 27 (R): CA 60.630 60.630 59.600 1.030 RESID 27 (R): CB 29.644 29.644 30.099 -0.455 RESID 27 (R): H 8.548 8.548 8.435 0.113 RESID 28 (N): N 116.833 116.833 117.632 -0.799 RESID 28 (N): HA 4.332 4.332 4.495 -0.163 RESID 28 (N): C 177.234 177.234 177.288 -0.054 RESID 28 (N): CA 56.038 56.038 56.049 -0.011 RESID 28 (N): CB 37.685 37.685 38.345 -0.660 RESID 28 (N): H 8.569 8.569 8.601 -0.032 RESID 29 (A): N 122.687 122.687 123.252 -0.565 RESID 29 (A): HA 4.054 4.054 4.024 0.030 RESID 29 (A): C 181.045 181.045 179.349 1.696 RESID 29 (A): CA 55.250 55.250 54.731 0.519 RESID 29 (A): CB 17.820 17.820 18.163 -0.343 RESID 29 (A): H 7.793 7.793 7.355 0.438 RESID 30 (F): N 116.979 116.979 117.785 -0.806 RESID 30 (F): HA 4.378 4.378 4.218 0.160 RESID 30 (F): C 177.887 177.887 178.059 -0.172 RESID 30 (F): CA 62.619 62.619 61.817 0.802 RESID 30 (F): CB 39.459 39.459 38.809 0.650 RESID 30 (F): H 8.017 8.017 7.674 0.343 RESID 31 (I): N 119.553 119.553 119.252 0.301 RESID 31 (I): HA 3.778 3.778 3.625 0.153 RESID 31 (I): C 177.084 177.084 178.099 -1.015 RESID 31 (I): CA 65.645 65.645 65.266 0.379 RESID 31 (I): CB 37.115 37.115 37.606 -0.491 RESID 31 (I): H 8.372 8.372 8.511 -0.139 RESID 32 (Q): N 119.108 119.108 119.712 -0.604 RESID 32 (Q): HA 3.806 3.806 4.006 -0.200 RESID 32 (Q): C 177.836 177.836 178.542 -0.706 RESID 32 (Q): CA 58.768 58.768 59.551 -0.783 RESID 32 (Q): CB 27.978 27.978 28.718 -0.740 RESID 32 (Q): H 8.389 8.389 8.202 0.187 RESID 33 (S): N 114.437 114.437 115.426 -0.989 RESID 33 (S): HA 4.212 4.212 4.297 -0.085 RESID 33 (S): C 175.469 175.469 176.610 -1.141 RESID 33 (S): CA 62.403 62.403 61.656 0.747 RESID 33 (S): CB 63.794 63.794 63.205 0.590 RESID 33 (S): H 8.078 8.078 7.835 0.243 RESID 34 (L): N 122.967 122.967 123.466 -0.499 RESID 34 (L): HA 3.910 3.910 4.203 -0.293 RESID 34 (L): C 177.506 177.506 177.922 -0.416 RESID 34 (L): CA 57.428 57.428 57.214 0.214 RESID 34 (L): CB 42.812 42.812 42.048 0.764 RESID 34 (L): H 8.495 8.495 8.172 0.323 RESID 35 (K): N 115.859 115.859 119.224 -3.365 RESID 35 (K): HA 3.813 3.813 4.202 -0.389 RESID 35 (K): C 177.628 177.628 178.025 -0.397 RESID 35 (K): CA 56.877 56.877 58.694 -1.817 RESID 35 (K): CB 32.019 32.019 32.167 -0.148 RESID 35 (K): H 7.815 7.815 7.609 0.206 RESID 36 (D): N 116.741 116.741 117.517 -0.776 RESID 36 (D): HA 4.514 4.514 4.564 -0.050 RESID 36 (D): C 177.324 177.324 176.185 1.139 RESID 36 (D): CA 56.686 56.686 56.139 0.547 RESID 36 (D): CB 40.671 40.671 42.107 -1.436 RESID 36 (D): H 7.943 7.943 7.829 0.114 RESID 37 (D): N 116.686 116.686 118.664 -1.978 RESID 37 (D): HA 5.041 5.041 5.128 -0.087 RESID 37 (D): CA 51.946 51.946 52.096 -0.150 RESID 37 (D): CB 40.523 40.523 41.990 -1.467 RESID 37 (D): H 8.125 8.125 7.946 0.179 RESID 38 (P): HA 4.583 4.583 4.507 0.076 RESID 38 (P): C 179.200 179.200 178.022 1.178 RESID 38 (P): CA 64.537 64.537 64.558 -0.021 RESID 38 (P): CB 31.886 31.886 32.014 -0.128 RESID 39 (S): N 114.963 114.963 112.557 2.406 RESID 39 (S): HA 4.178 4.178 4.224 -0.046 RESID 39 (S): C 176.151 176.151 176.342 -0.191 RESID 39 (S): CA 61.197 61.197 60.805 0.392 RESID 39 (S): CB 62.729 62.729 62.446 0.283 RESID 39 (S): H 8.315 8.315 8.442 -0.127 RESID 40 (Q): N 120.058 120.058 119.879 0.179 RESID 40 (Q): HA 4.660 4.660 4.451 0.209 RESID 40 (Q): C 176.192 176.192 177.373 -1.181 RESID 40 (Q): CA 54.981 54.981 55.613 -0.632 RESID 40 (Q): CB 28.168 28.168 28.144 0.024 RESID 40 (Q): H 7.820 7.820 7.789 0.031 RESID 41 (S): N 115.553 115.553 116.634 -1.081 RESID 41 (S): HA 3.845 3.845 4.110 -0.265 RESID 41 (S): C 174.181 174.181 175.477 -1.296 RESID 41 (S): CA 63.957 63.957 61.823 2.134 RESID 41 (S): CB 63.191 63.191 62.446 0.745 RESID 41 (S): H 7.666 7.666 7.801 -0.135 RESID 42 (A): N 122.360 122.360 122.948 -0.588 RESID 42 (A): HA 4.123 4.123 4.213 -0.090 RESID 42 (A): C 180.996 180.996 178.912 2.084 RESID 42 (A): CA 55.563 55.563 54.238 1.325 RESID 42 (A): CB 18.056 18.056 19.263 -1.207 RESID 42 (A): H 8.556 8.556 7.862 0.694 RESID 43 (N): N 118.974 118.974 118.729 0.245 RESID 43 (N): HA 4.519 4.519 4.508 0.011 RESID 43 (N): C 177.972 177.972 177.841 0.131 RESID 43 (N): CA 55.854 55.854 56.546 -0.692 RESID 43 (N): CB 38.149 38.149 38.202 -0.053 RESID 43 (N): H 7.950 7.950 7.437 0.513 RESID 44 (L): N 122.070 122.070 120.499 1.571 RESID 44 (L): HA 4.189 4.189 4.397 -0.208 RESID 44 (L): C 178.332 178.332 179.446 -1.114 RESID 44 (L): CA 57.834 57.834 57.941 -0.107 RESID 44 (L): CB 42.351 42.351 41.800 0.551 RESID 44 (L): H 8.789 8.789 8.525 0.264 RESID 45 (L): N 118.621 118.621 119.299 -0.678 RESID 45 (L): HA 3.805 3.805 3.737 0.068 RESID 45 (L): C 177.832 177.832 178.452 -0.620 RESID 45 (L): CA 57.885 57.885 57.703 0.182 RESID 45 (L): CB 41.806 41.806 41.576 0.230 RESID 45 (L): H 8.283 8.283 7.558 0.725 RESID 46 (A): N 119.525 119.525 120.548 -1.023 RESID 46 (A): HA 4.010 4.010 3.905 0.105 RESID 46 (A): C 181.250 181.250 179.930 1.320 RESID 46 (A): CA 55.296 55.296 55.083 0.214 RESID 46 (A): CB 17.951 17.951 18.055 -0.104 RESID 46 (A): H 7.640 7.640 7.838 -0.198 RESID 47 (E): N 119.572 119.572 118.447 1.125 RESID 47 (E): HA 4.030 4.030 4.109 -0.079 RESID 47 (E): C 178.895 178.895 178.881 0.014 RESID 47 (E): CA 59.166 59.166 58.994 0.172 RESID 47 (E): CB 29.538 29.538 29.824 -0.286 RESID 47 (E): H 8.139 8.139 8.463 -0.324 RESID 48 (A): N 123.953 123.953 122.604 1.349 RESID 48 (A): HA 3.527 3.527 3.679 -0.152 RESID 48 (A): C 179.636 179.636 179.176 0.460 RESID 48 (A): CA 55.516 55.516 54.433 1.083 RESID 48 (A): CB 17.245 17.245 17.683 -0.438 RESID 48 (A): H 8.468 8.468 7.768 0.700 RESID 49 (K): N 117.926 117.926 118.220 -0.294 RESID 49 (K): HA 3.739 3.739 3.913 -0.174 RESID 49 (K): C 178.761 178.761 178.724 0.037 RESID 49 (K): CA 60.392 60.392 59.618 0.774 RESID 49 (K): CB 32.089 32.089 32.316 -0.227 RESID 49 (K): H 8.459 8.459 8.320 0.139 RESID 50 (K): N 120.194 120.194 119.752 0.442 RESID 50 (K): HA 4.088 4.088 4.076 0.012 RESID 50 (K): C 179.859 179.859 178.918 0.941 RESID 50 (K): CA 59.735 59.735 59.141 0.594 RESID 50 (K): CB 32.462 32.462 32.546 -0.084 RESID 50 (K): H 7.702 7.702 7.786 -0.084 RESID 51 (L): N 122.126 122.126 119.742 2.384 RESID 51 (L): HA 4.127 4.127 4.169 -0.042 RESID 51 (L): C 178.123 178.123 178.021 0.102 RESID 51 (L): CA 57.597 57.597 57.105 0.492 RESID 51 (L): CB 42.352 42.352 41.959 0.394 RESID 51 (L): H 8.023 8.023 7.697 0.326 RESID 52 (N): N 116.675 116.675 116.826 -0.151 RESID 52 (N): HA 3.935 3.935 4.358 -0.423 RESID 52 (N): C 177.668 177.668 176.411 1.257 RESID 52 (N): CA 57.917 57.917 56.294 1.623 RESID 52 (N): CB 41.936 41.936 38.626 3.310 RESID 52 (N): H 8.537 8.537 8.240 0.297 RESID 53 (D): N 118.725 118.725 117.253 1.472 RESID 53 (D): HA 4.444 4.444 4.552 -0.108 RESID 53 (D): C 178.936 178.936 177.229 1.707 RESID 53 (D): CA 56.933 56.933 55.320 1.613 RESID 53 (D): CB 40.095 40.095 41.304 -1.209 RESID 53 (D): H 8.220 8.220 7.624 0.596 RESID 54 (A): N 122.872 122.872 121.618 1.254 RESID 54 (A): HA 4.232 4.232 4.125 0.107 RESID 54 (A): C 179.354 179.354 179.105 0.249 RESID 54 (A): CA 54.341 54.341 54.355 -0.014 RESID 54 (A): CB 18.605 18.605 19.284 -0.679 RESID 54 (A): H 8.037 8.037 7.316 0.721 RESID 55 (Q): N 115.052 115.052 116.554 -1.502 RESID 55 (Q): HA 4.378 4.378 4.340 0.038 RESID 55 (Q): C 174.116 174.116 175.268 -1.152 RESID 55 (Q): CA 54.954 54.954 55.346 -0.392 RESID 55 (Q): CB 28.224 28.224 29.260 -1.036 RESID 55 (Q): H 7.512 7.512 7.633 -0.121 RESID 56 (A): N 124.556 124.556 123.848 0.708 RESID 56 (A): HA 4.348 4.348 4.377 -0.029 RESID 56 (A): CA 51.037 51.037 50.890 0.147 RESID 56 (A): CB 17.979 17.979 18.676 -0.697 RESID 56 (A): H 7.100 7.100 7.660 -0.560 RESID 57 (P): HA 4.412 4.412 4.532 -0.120 RESID 57 (P): C 176.151 176.151 176.612 -0.461 RESID 57 (P): CA 63.283 63.283 62.324 0.959 RESID 57 (P): CB 31.993 31.993 32.194 -0.201 N HA C CA CB H RESID 3 (N): -1.114 0.125 1.092 0.596 -0.267 0.409 RESID 4 (K): 0.195 0.190 0.262 -0.360 0.429 -0.283 RESID 5 (F): 4.899 ----- 0.404 -0.302 3.975 0.588 RESID 6 (N): 0.180 0.137 -0.399 -0.481 0.036 0.054 RESID 7 (K): 0.639 -0.158 -0.052 -0.451 -0.117 -0.187 RESID 8 (E): 1.538 0.042 0.883 -0.383 0.205 -0.532 RESID 9 (Q): 4.223 -0.026 -0.813 0.583 0.396 -0.351 RESID 10 (Q): -0.411 -0.751 -1.266 -0.102 0.103 0.154 RESID 11 (N): -2.611 -0.218 0.274 -0.034 0.216 -0.019 RESID 12 (A): -1.544 -0.028 -1.392 0.381 -0.083 0.010 RESID 13 (F): -1.780 -0.374 -1.395 -0.108 0.053 0.596 RESID 14 (Y): -1.524 -0.076 0.515 -1.706 -0.724 0.291 RESID 15 (E): -0.659 0.145 0.972 1.278 0.467 -0.160 RESID 16 (I): 1.108 -0.395 0.161 1.335 -0.602 0.596 RESID 17 (L): -2.835 -0.329 -2.101 -0.077 0.217 0.080 RESID 18 (H): -5.822 0.210 -0.648 -1.823 0.663 -1.028 RESID 19 (L): 1.755 0.155 ----- -0.498 -1.053 -0.384 RESID 20 (P): ----- -0.006 0.479 0.103 0.318 ----- RESID 21 (N): -2.520 0.496 0.559 -1.500 0.387 0.722 RESID 22 (L): -3.629 0.047 1.672 -0.211 -1.082 -1.545 RESID 23 (N): -0.064 0.033 -0.516 -0.157 -1.081 0.599 RESID 24 (E): -0.357 -0.137 -0.462 -0.123 0.272 -0.164 RESID 25 (E): 0.006 -0.019 0.779 0.524 -0.103 -0.482 RESID 26 (Q): 2.022 -0.113 -0.341 -0.328 0.284 0.612 RESID 27 (R): -1.175 -0.360 -0.666 1.030 -0.455 0.113 RESID 28 (N): -0.799 -0.163 -0.054 -0.011 -0.660 -0.032 RESID 29 (A): -0.565 0.030 1.696 0.519 -0.343 0.438 RESID 30 (F): -0.806 0.160 -0.172 0.802 0.650 0.343 RESID 31 (I): 0.301 0.153 -1.015 0.379 -0.491 -0.139 RESID 32 (Q): -0.604 -0.200 -0.706 -0.783 -0.740 0.187 RESID 33 (S): -0.989 -0.085 -1.141 0.747 0.590 0.243 RESID 34 (L): -0.499 -0.293 -0.416 0.214 0.764 0.323 RESID 35 (K): -3.365 -0.389 -0.397 -1.817 -0.148 0.206 RESID 36 (D): -0.776 -0.050 1.139 0.547 -1.436 0.114 RESID 37 (D): -1.978 -0.087 ----- -0.150 -1.467 0.179 RESID 38 (P): ----- 0.076 1.178 -0.021 -0.128 ----- RESID 39 (S): 2.406 -0.046 -0.191 0.392 0.283 -0.127 RESID 40 (Q): 0.179 0.209 -1.181 -0.632 0.024 0.031 RESID 41 (S): -1.081 -0.265 -1.296 2.134 0.745 -0.135 RESID 42 (A): -0.588 -0.090 2.084 1.325 -1.207 0.694 RESID 43 (N): 0.245 0.011 0.131 -0.692 -0.053 0.513 RESID 44 (L): 1.571 -0.208 -1.114 -0.107 0.551 0.264 RESID 45 (L): -0.678 0.068 -0.620 0.182 0.230 0.725 RESID 46 (A): -1.023 0.105 1.320 0.214 -0.104 -0.198 RESID 47 (E): 1.125 -0.079 0.014 0.172 -0.286 -0.324 RESID 48 (A): 1.349 -0.152 0.460 1.083 -0.438 0.700 RESID 49 (K): -0.294 -0.174 0.037 0.774 -0.227 0.139 RESID 50 (K): 0.442 0.012 0.941 0.594 -0.084 -0.084 RESID 51 (L): 2.384 -0.042 0.102 0.492 0.394 0.326 RESID 52 (N): -0.151 -0.423 1.257 1.623 3.310 0.297 RESID 53 (D): 1.472 -0.108 1.707 1.613 -1.209 0.596 RESID 54 (A): 1.254 0.107 0.249 -0.014 -0.679 0.721 RESID 55 (Q): -1.502 0.038 -1.152 -0.392 -1.036 -0.121 RESID 56 (A): 0.708 -0.029 ----- 0.147 -0.697 -0.560 RESID 57 (P): ----- -0.120 -0.461 0.959 -0.201 ----- DATA CS_STAT_INFO N RMS: 1.838 ppm Count: 53 Average Difference: 0.233 +/- 1.840 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 54 Average Difference: 0.064 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 53 Average Difference: -0.038 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.822 ppm Count: 56 Average Difference: -0.145 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 56 Average Difference: 0.060 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 53 Average Difference: -0.105 +/- 0.455 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 122.907 2.450 RESID 2 (D): C 175.535 175.535 175.072 0.463 RESID 2 (D): CA 54.307 54.307 54.212 0.095 RESID 2 (D): CB 41.470 41.470 41.170 0.300 RESID 2 (D): H 8.762 8.762 8.222 0.540 RESID 3 (N): N 120.441 120.441 120.816 -0.375 RESID 3 (N): HA 4.700 4.700 4.205 0.495 RESID 3 (N): C 175.246 175.246 175.656 -0.410 RESID 3 (N): CA 53.289 53.289 53.578 -0.289 RESID 3 (N): CB 39.086 39.086 38.767 0.319 RESID 3 (N): H 8.548 8.548 8.603 -0.055 RESID 4 (K): N 121.461 121.461 117.938 3.523 RESID 4 (K): HA 4.215 4.215 4.054 0.161 RESID 4 (K): C 176.404 176.404 176.494 -0.090 RESID 4 (K): CA 56.853 56.853 57.097 -0.244 RESID 4 (K): CB 32.780 32.780 32.094 0.686 RESID 4 (K): H 8.337 8.337 7.725 0.612 RESID 5 (F): N 119.538 119.538 115.091 4.447 RESID 5 (F): C 175.433 175.433 175.127 0.306 RESID 5 (F): CA 57.792 57.792 58.152 -0.360 RESID 5 (F): CB 40.067 40.067 35.576 4.491 RESID 5 (F): H 8.277 8.277 7.421 0.856 RESID 6 (N): N 121.168 121.168 120.502 0.666 RESID 6 (N): HA 4.817 4.817 4.757 0.060 RESID 6 (N): C 175.884 175.884 176.345 -0.461 RESID 6 (N): CA 52.785 52.785 53.304 -0.519 RESID 6 (N): CB 39.371 39.371 39.371 0.000 RESID 6 (N): H 8.443 8.443 8.198 0.245 RESID 7 (K): N 121.688 121.688 121.450 0.238 RESID 7 (K): HA 3.945 3.945 4.172 -0.227 RESID 7 (K): C 178.196 178.196 178.523 -0.327 RESID 7 (K): CA 58.901 58.901 59.246 -0.345 RESID 7 (K): CB 32.125 32.125 32.376 -0.251 RESID 7 (K): H 8.460 8.460 8.613 -0.153 RESID 8 (E): N 119.926 119.926 118.544 1.382 RESID 8 (E): HA 4.081 4.081 3.973 0.108 RESID 8 (E): C 179.894 179.894 178.777 1.117 RESID 8 (E): CA 59.839 59.839 59.761 0.078 RESID 8 (E): CB 28.941 28.941 29.028 -0.087 RESID 8 (E): H 8.386 8.386 8.856 -0.470 RESID 9 (Q): N 121.401 121.401 118.004 3.397 RESID 9 (Q): HA 4.097 4.097 4.087 0.010 RESID 9 (Q): C 177.324 177.324 178.295 -0.971 RESID 9 (Q): CA 59.383 59.383 59.071 0.312 RESID 9 (Q): CB 28.869 28.869 28.473 0.396 RESID 9 (Q): H 8.307 8.307 8.727 -0.420 RESID 10 (Q): N 120.060 120.060 119.664 0.396 RESID 10 (Q): HA 3.222 3.222 4.082 -0.860 RESID 10 (Q): C 176.888 176.888 178.337 -1.449 RESID 10 (Q): CA 58.949 58.949 58.962 -0.012 RESID 10 (Q): CB 28.841 28.841 28.695 0.146 RESID 10 (Q): H 8.040 8.040 7.840 0.200 RESID 11 (N): N 116.214 116.214 119.125 -2.911 RESID 11 (N): HA 4.350 4.350 4.603 -0.253 RESID 11 (N): C 177.828 177.828 177.624 0.204 RESID 11 (N): CA 56.257 56.257 56.132 0.125 RESID 11 (N): CB 38.210 38.210 38.022 0.188 RESID 11 (N): H 8.366 8.366 8.449 -0.083 RESID 12 (A): N 121.429 121.429 123.175 -1.746 RESID 12 (A): HA 4.009 4.009 4.072 -0.063 RESID 12 (A): C 177.850 177.850 179.217 -1.367 RESID 12 (A): CA 55.293 55.293 54.952 0.341 RESID 12 (A): CB 18.321 18.321 18.435 -0.114 RESID 12 (A): H 7.915 7.915 8.225 -0.310 RESID 13 (F): N 118.052 118.052 120.073 -2.021 RESID 13 (F): HA 3.573 3.573 3.980 -0.407 RESID 13 (F): C 175.832 175.832 177.214 -1.382 RESID 13 (F): CA 61.855 61.855 62.057 -0.202 RESID 13 (F): CB 38.917 38.917 38.930 -0.013 RESID 13 (F): H 8.097 8.097 7.487 0.610 RESID 14 (Y): N 116.000 116.000 117.356 -1.356 RESID 14 (Y): HA 3.985 3.985 4.005 -0.020 RESID 14 (Y): C 178.860 178.860 178.257 0.603 RESID 14 (Y): CA 59.795 59.795 61.673 -1.878 RESID 14 (Y): CB 36.980 36.980 37.829 -0.849 RESID 14 (Y): H 8.040 8.040 7.719 0.321 RESID 15 (E): N 118.737 118.737 119.007 -0.270 RESID 15 (E): HA 3.971 3.971 3.826 0.145 RESID 15 (E): C 180.184 180.184 179.218 0.966 RESID 15 (E): CA 60.607 60.607 59.414 1.192 RESID 15 (E): CB 29.722 29.722 29.326 0.396 RESID 15 (E): H 8.244 8.244 8.284 -0.040 RESID 16 (I): N 119.695 119.695 118.189 1.506 RESID 16 (I): HA 3.353 3.353 3.771 -0.418 RESID 16 (I): C 177.760 177.760 177.542 0.218 RESID 16 (I): CA 65.654 65.654 64.164 1.490 RESID 16 (I): CB 37.403 37.403 37.967 -0.563 RESID 16 (I): H 8.336 8.336 7.536 0.800 RESID 17 (L): N 117.709 117.709 119.015 -1.306 RESID 17 (L): HA 3.553 3.553 3.945 -0.392 RESID 17 (L): C 176.565 176.565 177.864 -1.299 RESID 17 (L): CA 57.559 57.559 57.061 0.498 RESID 17 (L): CB 41.838 41.838 41.815 0.023 RESID 17 (L): H 7.738 7.738 7.529 0.209 RESID 18 (H): N 110.934 110.934 116.270 -5.336 RESID 18 (H): HA 4.497 4.497 4.341 0.156 RESID 18 (H): C 175.243 175.243 175.726 -0.483 RESID 18 (H): CA 56.056 56.056 57.399 -1.343 RESID 18 (H): CB 30.648 30.648 30.057 0.591 RESID 18 (H): H 7.150 7.150 7.974 -0.824 RESID 19 (L): N 123.586 123.586 121.900 1.686 RESID 19 (L): HA 4.418 4.418 4.220 0.198 RESID 19 (L): CA 53.476 53.476 53.998 -0.522 RESID 19 (L): CB 40.322 40.322 41.962 -1.640 RESID 19 (L): H 7.249 7.249 7.559 -0.310 RESID 20 (P): HA 4.431 4.431 4.454 -0.023 RESID 20 (P): C 178.092 178.092 177.437 0.655 RESID 20 (P): CA 64.897 64.897 64.105 0.792 RESID 20 (P): CB 32.572 32.572 32.544 0.028 RESID 21 (N): N 113.952 113.952 116.572 -2.620 RESID 21 (N): HA 5.009 5.009 4.508 0.501 RESID 21 (N): C 176.397 176.397 175.930 0.467 RESID 21 (N): CA 52.629 52.629 54.100 -1.471 RESID 21 (N): CB 38.810 38.810 38.469 0.341 RESID 21 (N): H 8.871 8.871 8.159 0.712 RESID 22 (L): N 117.526 117.526 121.551 -4.025 RESID 22 (L): HA 4.401 4.401 4.283 0.118 RESID 22 (L): C 176.879 176.879 175.265 1.614 RESID 22 (L): CA 54.457 54.457 55.269 -0.812 RESID 22 (L): CB 42.520 42.520 43.248 -0.729 RESID 22 (L): H 6.563 6.563 8.228 -1.665 RESID 23 (N): N 120.219 120.219 120.295 -0.076 RESID 23 (N): HA 4.868 4.868 4.781 0.087 RESID 23 (N): C 175.507 175.507 176.066 -0.559 RESID 23 (N): CA 51.416 51.416 51.622 -0.206 RESID 23 (N): CB 38.712 38.712 39.411 -0.699 RESID 23 (N): H 8.612 8.612 7.973 0.639 RESID 24 (E): N 118.801 118.801 118.605 0.196 RESID 24 (E): HA 3.874 3.874 4.088 -0.214 RESID 24 (E): C 177.799 177.799 178.262 -0.463 RESID 24 (E): CA 60.191 60.191 60.180 0.011 RESID 24 (E): CB 29.365 29.365 29.073 0.292 RESID 24 (E): H 8.735 8.735 8.880 -0.145 RESID 25 (E): N 119.198 119.198 119.515 -0.317 RESID 25 (E): HA 3.978 3.978 4.053 -0.075 RESID 25 (E): C 180.078 180.078 179.333 0.745 RESID 25 (E): CA 59.891 59.891 59.336 0.555 RESID 25 (E): CB 29.131 29.131 28.826 0.305 RESID 25 (E): H 8.229 8.229 8.718 -0.489 RESID 26 (Q): N 119.646 119.646 118.415 1.231 RESID 26 (Q): HA 3.940 3.940 4.102 -0.162 RESID 26 (Q): C 178.154 178.154 178.391 -0.237 RESID 26 (Q): CA 57.893 57.893 58.288 -0.396 RESID 26 (Q): CB 28.902 28.902 29.045 -0.143 RESID 26 (Q): H 8.425 8.425 8.658 -0.233 RESID 27 (R): N 119.454 119.454 120.163 -0.709 RESID 27 (R): HA 3.786 3.786 4.216 -0.430 RESID 27 (R): C 177.863 177.863 178.102 -0.239 RESID 27 (R): CA 60.630 60.630 60.053 0.577 RESID 27 (R): CB 29.644 29.644 30.167 -0.523 RESID 27 (R): H 8.548 8.548 8.175 0.373 RESID 28 (N): N 116.833 116.833 117.626 -0.793 RESID 28 (N): HA 4.332 4.332 4.466 -0.134 RESID 28 (N): C 177.234 177.234 177.243 -0.009 RESID 28 (N): CA 56.038 56.038 56.131 -0.093 RESID 28 (N): CB 37.685 37.685 38.248 -0.563 RESID 28 (N): H 8.569 8.569 8.532 0.037 RESID 29 (A): N 122.687 122.687 122.153 0.534 RESID 29 (A): HA 4.054 4.054 4.025 0.029 RESID 29 (A): C 181.045 181.045 179.437 1.608 RESID 29 (A): CA 55.250 55.250 54.790 0.460 RESID 29 (A): CB 17.820 17.820 18.115 -0.295 RESID 29 (A): H 7.793 7.793 7.486 0.307 RESID 30 (F): N 116.979 116.979 118.103 -1.124 RESID 30 (F): HA 4.378 4.378 4.239 0.139 RESID 30 (F): C 177.887 177.887 177.827 0.060 RESID 30 (F): CA 62.619 62.619 61.025 1.594 RESID 30 (F): CB 39.459 39.459 38.844 0.615 RESID 30 (F): H 8.017 8.017 7.119 0.898 RESID 31 (I): N 119.553 119.553 119.252 0.301 RESID 31 (I): HA 3.778 3.778 3.626 0.152 RESID 31 (I): C 177.084 177.084 178.200 -1.116 RESID 31 (I): CA 65.645 65.645 65.400 0.245 RESID 31 (I): CB 37.115 37.115 37.558 -0.443 RESID 31 (I): H 8.372 8.372 8.240 0.132 RESID 32 (Q): N 119.108 119.108 119.427 -0.319 RESID 32 (Q): HA 3.806 3.806 3.919 -0.113 RESID 32 (Q): C 177.836 177.836 178.279 -0.443 RESID 32 (Q): CA 58.768 58.768 59.630 -0.862 RESID 32 (Q): CB 27.978 27.978 28.697 -0.719 RESID 32 (Q): H 8.389 8.389 8.437 -0.047 RESID 33 (S): N 114.437 114.437 114.390 0.047 RESID 33 (S): HA 4.212 4.212 4.318 -0.106 RESID 33 (S): C 175.469 175.469 176.717 -1.248 RESID 33 (S): CA 62.403 62.403 60.397 2.006 RESID 33 (S): CB 63.794 63.794 62.980 0.814 RESID 33 (S): H 8.078 8.078 7.709 0.369 RESID 34 (L): N 122.967 122.967 123.761 -0.794 RESID 34 (L): HA 3.910 3.910 4.282 -0.372 RESID 34 (L): C 177.506 177.506 178.221 -0.715 RESID 34 (L): CA 57.428 57.428 57.092 0.336 RESID 34 (L): CB 42.812 42.812 42.086 0.726 RESID 34 (L): H 8.495 8.495 8.172 0.323 RESID 35 (K): N 115.859 115.859 119.124 -3.265 RESID 35 (K): HA 3.813 3.813 4.141 -0.328 RESID 35 (K): C 177.628 177.628 177.985 -0.357 RESID 35 (K): CA 56.877 56.877 58.717 -1.840 RESID 35 (K): CB 32.019 32.019 32.147 -0.127 RESID 35 (K): H 7.815 7.815 7.889 -0.074 RESID 36 (D): N 116.741 116.741 116.742 -0.001 RESID 36 (D): HA 4.514 4.514 4.657 -0.143 RESID 36 (D): C 177.324 177.324 176.250 1.074 RESID 36 (D): CA 56.686 56.686 56.177 0.509 RESID 36 (D): CB 40.671 40.671 41.935 -1.264 RESID 36 (D): H 7.943 7.943 7.638 0.305 RESID 37 (D): N 116.686 116.686 119.131 -2.445 RESID 37 (D): HA 5.041 5.041 5.078 -0.037 RESID 37 (D): CA 51.946 51.946 51.817 0.129 RESID 37 (D): CB 40.523 40.523 41.943 -1.420 RESID 37 (D): H 8.125 8.125 7.884 0.241 RESID 38 (P): HA 4.583 4.583 4.509 0.074 RESID 38 (P): C 179.200 179.200 178.516 0.684 RESID 38 (P): CA 64.537 64.537 64.612 -0.075 RESID 38 (P): CB 31.886 31.886 31.947 -0.061 RESID 39 (S): N 114.963 114.963 113.548 1.415 RESID 39 (S): HA 4.178 4.178 4.248 -0.070 RESID 39 (S): C 176.151 176.151 175.943 0.208 RESID 39 (S): CA 61.197 61.197 60.178 1.019 RESID 39 (S): CB 62.729 62.729 62.300 0.429 RESID 39 (S): H 8.315 8.315 8.511 -0.196 RESID 40 (Q): N 120.058 120.058 119.625 0.433 RESID 40 (Q): HA 4.660 4.660 4.521 0.139 RESID 40 (Q): C 176.192 176.192 177.220 -1.028 RESID 40 (Q): CA 54.981 54.981 55.370 -0.389 RESID 40 (Q): CB 28.168 28.168 28.113 0.056 RESID 40 (Q): H 7.820 7.820 7.849 -0.029 RESID 41 (S): N 115.553 115.553 116.991 -1.438 RESID 41 (S): HA 3.845 3.845 4.108 -0.263 RESID 41 (S): C 174.181 174.181 175.395 -1.214 RESID 41 (S): CA 63.957 63.957 61.567 2.390 RESID 41 (S): CB 63.191 63.191 62.318 0.873 RESID 41 (S): H 7.666 7.666 7.877 -0.211 RESID 42 (A): N 122.360 122.360 122.431 -0.071 RESID 42 (A): HA 4.123 4.123 4.187 -0.064 RESID 42 (A): C 180.996 180.996 178.835 2.161 RESID 42 (A): CA 55.563 55.563 54.069 1.494 RESID 42 (A): CB 18.056 18.056 19.077 -1.021 RESID 42 (A): H 8.556 8.556 8.022 0.534 RESID 43 (N): N 118.974 118.974 118.877 0.097 RESID 43 (N): HA 4.519 4.519 4.526 -0.007 RESID 43 (N): C 177.972 177.972 177.723 0.249 RESID 43 (N): CA 55.854 55.854 56.213 -0.359 RESID 43 (N): CB 38.149 38.149 38.453 -0.304 RESID 43 (N): H 7.950 7.950 7.606 0.344 RESID 44 (L): N 122.070 122.070 120.404 1.666 RESID 44 (L): HA 4.189 4.189 4.156 0.033 RESID 44 (L): C 178.332 178.332 178.858 -0.526 RESID 44 (L): CA 57.834 57.834 58.053 -0.219 RESID 44 (L): CB 42.351 42.351 41.794 0.558 RESID 44 (L): H 8.789 8.789 8.584 0.205 RESID 45 (L): N 118.621 118.621 119.433 -0.812 RESID 45 (L): HA 3.805 3.805 3.727 0.078 RESID 45 (L): C 177.832 177.832 178.468 -0.636 RESID 45 (L): CA 57.885 57.885 57.699 0.186 RESID 45 (L): CB 41.806 41.806 41.567 0.239 RESID 45 (L): H 8.283 8.283 7.501 0.782 RESID 46 (A): N 119.525 119.525 120.855 -1.330 RESID 46 (A): HA 4.010 4.010 3.873 0.137 RESID 46 (A): C 181.250 181.250 180.026 1.224 RESID 46 (A): CA 55.296 55.296 55.325 -0.029 RESID 46 (A): CB 17.951 17.951 18.003 -0.052 RESID 46 (A): H 7.640 7.640 7.750 -0.110 RESID 47 (E): N 119.572 119.572 117.870 1.702 RESID 47 (E): HA 4.030 4.030 4.117 -0.087 RESID 47 (E): C 178.895 178.895 178.954 -0.059 RESID 47 (E): CA 59.166 59.166 58.967 0.199 RESID 47 (E): CB 29.538 29.538 29.614 -0.076 RESID 47 (E): H 8.139 8.139 8.356 -0.217 RESID 48 (A): N 123.953 123.953 122.383 1.570 RESID 48 (A): HA 3.527 3.527 3.618 -0.091 RESID 48 (A): C 179.636 179.636 179.468 0.168 RESID 48 (A): CA 55.516 55.516 54.661 0.855 RESID 48 (A): CB 17.245 17.245 17.624 -0.379 RESID 48 (A): H 8.468 8.468 7.794 0.674 RESID 49 (K): N 117.926 117.926 117.820 0.106 RESID 49 (K): HA 3.739 3.739 3.935 -0.196 RESID 49 (K): C 178.761 178.761 178.703 0.058 RESID 49 (K): CA 60.392 60.392 59.416 0.976 RESID 49 (K): CB 32.089 32.089 32.346 -0.258 RESID 49 (K): H 8.459 8.459 8.256 0.203 RESID 50 (K): N 120.194 120.194 119.759 0.435 RESID 50 (K): HA 4.088 4.088 4.069 0.019 RESID 50 (K): C 179.859 179.859 178.238 1.621 RESID 50 (K): CA 59.735 59.735 59.045 0.690 RESID 50 (K): CB 32.462 32.462 32.538 -0.076 RESID 50 (K): H 7.702 7.702 7.663 0.039 RESID 51 (L): N 122.126 122.126 118.906 3.220 RESID 51 (L): HA 4.127 4.127 4.284 -0.157 RESID 51 (L): C 178.123 178.123 177.927 0.196 RESID 51 (L): CA 57.597 57.597 56.539 1.058 RESID 51 (L): CB 42.352 42.352 42.428 -0.076 RESID 51 (L): H 8.023 8.023 7.683 0.340 RESID 52 (N): N 116.675 116.675 117.053 -0.378 RESID 52 (N): HA 3.935 3.935 4.395 -0.460 RESID 52 (N): C 177.668 177.668 176.257 1.411 RESID 52 (N): CA 57.917 57.917 56.085 1.832 RESID 52 (N): CB 41.936 41.936 38.660 3.276 RESID 52 (N): H 8.537 8.537 8.143 0.394 RESID 53 (D): N 118.725 118.725 116.777 1.948 RESID 53 (D): HA 4.444 4.444 4.556 -0.112 RESID 53 (D): C 178.936 178.936 176.741 2.195 RESID 53 (D): CA 56.933 56.933 55.016 1.917 RESID 53 (D): CB 40.095 40.095 41.450 -1.355 RESID 53 (D): H 8.220 8.220 7.782 0.438 RESID 54 (A): N 122.872 122.872 121.997 0.875 RESID 54 (A): HA 4.232 4.232 4.168 0.064 RESID 54 (A): C 179.354 179.354 179.006 0.348 RESID 54 (A): CA 54.341 54.341 54.053 0.288 RESID 54 (A): CB 18.605 18.605 19.531 -0.926 RESID 54 (A): H 8.037 8.037 7.331 0.706 RESID 55 (Q): N 115.052 115.052 116.475 -1.423 RESID 55 (Q): HA 4.378 4.378 4.368 0.010 RESID 55 (Q): C 174.116 174.116 175.234 -1.118 RESID 55 (Q): CA 54.954 54.954 55.195 -0.241 RESID 55 (Q): CB 28.224 28.224 29.465 -1.241 RESID 55 (Q): H 7.512 7.512 7.535 -0.023 RESID 56 (A): N 124.556 124.556 124.592 -0.036 RESID 56 (A): HA 4.348 4.348 4.379 -0.031 RESID 56 (A): CA 51.037 51.037 51.129 -0.092 RESID 56 (A): CB 17.979 17.979 18.506 -0.527 RESID 56 (A): H 7.100 7.100 7.793 -0.693 RESID 57 (P): HA 4.412 4.412 4.697 -0.285 RESID 57 (P): C 176.151 176.151 176.542 -0.391 RESID 57 (P): CA 63.283 63.283 62.187 1.096 RESID 57 (P): CB 31.993 31.993 32.320 -0.327 N HA C CA CB H RESID 3 (N): -0.375 0.495 -0.410 -0.289 0.319 -0.055 RESID 4 (K): 3.523 0.161 -0.090 -0.244 0.686 0.612 RESID 5 (F): 4.447 ----- 0.306 -0.360 4.491 0.856 RESID 6 (N): 0.666 0.060 -0.461 -0.519 0.000 0.245 RESID 7 (K): 0.238 -0.227 -0.327 -0.345 -0.251 -0.153 RESID 8 (E): 1.382 0.108 1.117 0.078 -0.087 -0.470 RESID 9 (Q): 3.397 0.010 -0.971 0.312 0.396 -0.420 RESID 10 (Q): 0.396 -0.860 -1.449 -0.012 0.146 0.200 RESID 11 (N): -2.911 -0.253 0.204 0.125 0.188 -0.083 RESID 12 (A): -1.746 -0.063 -1.367 0.341 -0.114 -0.310 RESID 13 (F): -2.021 -0.407 -1.382 -0.202 -0.013 0.610 RESID 14 (Y): -1.356 -0.020 0.603 -1.878 -0.849 0.321 RESID 15 (E): -0.270 0.145 0.966 1.192 0.396 -0.040 RESID 16 (I): 1.506 -0.418 0.218 1.490 -0.563 0.800 RESID 17 (L): -1.306 -0.392 -1.299 0.498 0.023 0.209 RESID 18 (H): -5.336 0.156 -0.483 -1.343 0.591 -0.824 RESID 19 (L): 1.686 0.198 ----- -0.522 -1.640 -0.310 RESID 20 (P): ----- -0.023 0.655 0.792 0.028 ----- RESID 21 (N): -2.620 0.501 0.467 -1.471 0.341 0.712 RESID 22 (L): -4.025 0.118 1.614 -0.812 -0.729 -1.665 RESID 23 (N): -0.076 0.087 -0.559 -0.206 -0.699 0.639 RESID 24 (E): 0.196 -0.214 -0.463 0.011 0.292 -0.145 RESID 25 (E): -0.317 -0.075 0.745 0.555 0.305 -0.489 RESID 26 (Q): 1.231 -0.162 -0.237 -0.396 -0.143 -0.233 RESID 27 (R): -0.709 -0.430 -0.239 0.577 -0.523 0.373 RESID 28 (N): -0.793 -0.134 -0.009 -0.093 -0.563 0.037 RESID 29 (A): 0.534 0.029 1.608 0.460 -0.295 0.307 RESID 30 (F): -1.124 0.139 0.060 1.594 0.615 0.898 RESID 31 (I): 0.301 0.152 -1.116 0.245 -0.443 0.132 RESID 32 (Q): -0.319 -0.113 -0.443 -0.862 -0.719 -0.047 RESID 33 (S): 0.047 -0.106 -1.248 2.006 0.814 0.369 RESID 34 (L): -0.794 -0.372 -0.715 0.336 0.726 0.323 RESID 35 (K): -3.265 -0.328 -0.357 -1.840 -0.127 -0.074 RESID 36 (D): -0.001 -0.143 1.074 0.509 -1.264 0.305 RESID 37 (D): -2.445 -0.037 ----- 0.129 -1.420 0.241 RESID 38 (P): ----- 0.074 0.684 -0.075 -0.061 ----- RESID 39 (S): 1.415 -0.070 0.208 1.019 0.429 -0.196 RESID 40 (Q): 0.433 0.139 -1.028 -0.389 0.056 -0.029 RESID 41 (S): -1.438 -0.263 -1.214 2.390 0.873 -0.211 RESID 42 (A): -0.071 -0.064 2.161 1.494 -1.021 0.534 RESID 43 (N): 0.097 -0.007 0.249 -0.359 -0.304 0.344 RESID 44 (L): 1.666 0.033 -0.526 -0.219 0.558 0.205 RESID 45 (L): -0.812 0.078 -0.636 0.186 0.239 0.782 RESID 46 (A): -1.330 0.137 1.224 -0.029 -0.052 -0.110 RESID 47 (E): 1.702 -0.087 -0.059 0.199 -0.076 -0.217 RESID 48 (A): 1.570 -0.091 0.168 0.855 -0.379 0.674 RESID 49 (K): 0.106 -0.196 0.058 0.976 -0.258 0.203 RESID 50 (K): 0.435 0.019 1.621 0.690 -0.076 0.039 RESID 51 (L): 3.220 -0.157 0.196 1.058 -0.076 0.340 RESID 52 (N): -0.378 -0.460 1.411 1.832 3.276 0.394 RESID 53 (D): 1.948 -0.112 2.195 1.917 -1.355 0.438 RESID 54 (A): 0.875 0.064 0.348 0.288 -0.926 0.706 RESID 55 (Q): -1.423 0.010 -1.118 -0.241 -1.241 -0.023 RESID 56 (A): -0.036 -0.031 ----- -0.092 -0.527 -0.693 RESID 57 (P): ----- -0.285 -0.391 1.096 -0.327 ----- DATA CS_STAT_INFO N RMS: 1.854 ppm Count: 53 Average Difference: 0.035 +/- 1.872 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 54 Average Difference: 0.068 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 53 Average Difference: -0.038 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 56 Average Difference: -0.224 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 56 Average Difference: 0.018 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 53 Average Difference: -0.124 +/- 0.475 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 122.739 2.618 RESID 2 (D): C 175.535 175.535 175.809 -0.274 RESID 2 (D): CA 54.307 54.307 55.550 -1.243 RESID 2 (D): CB 41.470 41.470 40.191 1.279 RESID 2 (D): H 8.762 8.762 8.029 0.733 RESID 3 (N): N 120.441 120.441 116.621 3.820 RESID 3 (N): HA 4.700 4.700 3.911 0.789 RESID 3 (N): C 175.246 175.246 174.897 0.349 RESID 3 (N): CA 53.289 53.289 54.172 -0.883 RESID 3 (N): CB 39.086 39.086 37.865 1.221 RESID 3 (N): H 8.548 8.548 8.521 0.027 RESID 4 (K): N 121.461 121.461 116.220 5.241 RESID 4 (K): HA 4.215 4.215 4.092 0.123 RESID 4 (K): C 176.404 176.404 176.298 0.106 RESID 4 (K): CA 56.853 56.853 56.215 0.638 RESID 4 (K): CB 32.780 32.780 31.907 0.873 RESID 4 (K): H 8.337 8.337 8.186 0.151 RESID 5 (F): N 119.538 119.538 115.877 3.661 RESID 5 (F): C 175.433 175.433 174.776 0.657 RESID 5 (F): CA 57.792 57.792 58.457 -0.665 RESID 5 (F): CB 40.067 40.067 35.557 4.510 RESID 5 (F): H 8.277 8.277 7.469 0.808 RESID 6 (N): N 121.168 121.168 119.192 1.976 RESID 6 (N): HA 4.817 4.817 4.588 0.229 RESID 6 (N): C 175.884 175.884 176.330 -0.446 RESID 6 (N): CA 52.785 52.785 53.306 -0.521 RESID 6 (N): CB 39.371 39.371 39.230 0.141 RESID 6 (N): H 8.443 8.443 7.917 0.526 RESID 7 (K): N 121.688 121.688 120.855 0.833 RESID 7 (K): HA 3.945 3.945 4.077 -0.132 RESID 7 (K): C 178.196 178.196 178.358 -0.162 RESID 7 (K): CA 58.901 58.901 59.371 -0.470 RESID 7 (K): CB 32.125 32.125 32.053 0.071 RESID 7 (K): H 8.460 8.460 8.575 -0.115 RESID 8 (E): N 119.926 119.926 118.638 1.288 RESID 8 (E): HA 4.081 4.081 4.099 -0.018 RESID 8 (E): C 179.894 179.894 179.056 0.838 RESID 8 (E): CA 59.839 59.839 59.695 0.144 RESID 8 (E): CB 28.941 28.941 29.195 -0.254 RESID 8 (E): H 8.386 8.386 8.775 -0.389 RESID 9 (Q): N 121.401 121.401 119.258 2.143 RESID 9 (Q): HA 4.097 4.097 4.124 -0.027 RESID 9 (Q): C 177.324 177.324 178.515 -1.191 RESID 9 (Q): CA 59.383 59.383 59.016 0.367 RESID 9 (Q): CB 28.869 28.869 28.503 0.366 RESID 9 (Q): H 8.307 8.307 8.402 -0.095 RESID 10 (Q): N 120.060 120.060 119.611 0.449 RESID 10 (Q): HA 3.222 3.222 4.069 -0.847 RESID 10 (Q): C 176.888 176.888 178.359 -1.471 RESID 10 (Q): CA 58.949 58.949 58.996 -0.047 RESID 10 (Q): CB 28.841 28.841 28.701 0.140 RESID 10 (Q): H 8.040 8.040 7.715 0.325 RESID 11 (N): N 116.214 116.214 118.902 -2.688 RESID 11 (N): HA 4.350 4.350 4.612 -0.262 RESID 11 (N): C 177.828 177.828 177.500 0.328 RESID 11 (N): CA 56.257 56.257 56.079 0.178 RESID 11 (N): CB 38.210 38.210 38.068 0.142 RESID 11 (N): H 8.366 8.366 8.515 -0.149 RESID 12 (A): N 121.429 121.429 122.660 -1.231 RESID 12 (A): HA 4.009 4.009 4.045 -0.036 RESID 12 (A): C 177.850 177.850 179.144 -1.294 RESID 12 (A): CA 55.293 55.293 55.028 0.265 RESID 12 (A): CB 18.321 18.321 18.457 -0.136 RESID 12 (A): H 7.915 7.915 8.215 -0.300 RESID 13 (F): N 118.052 118.052 119.779 -1.727 RESID 13 (F): HA 3.573 3.573 4.014 -0.441 RESID 13 (F): C 175.832 175.832 177.133 -1.301 RESID 13 (F): CA 61.855 61.855 61.848 0.007 RESID 13 (F): CB 38.917 38.917 38.979 -0.062 RESID 13 (F): H 8.097 8.097 7.448 0.649 RESID 14 (Y): N 116.000 116.000 117.601 -1.601 RESID 14 (Y): HA 3.985 3.985 4.006 -0.021 RESID 14 (Y): C 178.860 178.860 178.519 0.341 RESID 14 (Y): CA 59.795 59.795 61.724 -1.929 RESID 14 (Y): CB 36.980 36.980 37.679 -0.699 RESID 14 (Y): H 8.040 8.040 7.778 0.262 RESID 15 (E): N 118.737 118.737 116.973 1.764 RESID 15 (E): HA 3.971 3.971 3.886 0.085 RESID 15 (E): C 180.184 180.184 178.755 1.429 RESID 15 (E): CA 60.607 60.607 58.945 1.662 RESID 15 (E): CB 29.722 29.722 28.936 0.785 RESID 15 (E): H 8.244 8.244 8.276 -0.032 RESID 16 (I): N 119.695 119.695 117.878 1.817 RESID 16 (I): HA 3.353 3.353 3.772 -0.419 RESID 16 (I): C 177.760 177.760 178.086 -0.326 RESID 16 (I): CA 65.654 65.654 63.989 1.665 RESID 16 (I): CB 37.403 37.403 38.001 -0.598 RESID 16 (I): H 8.336 8.336 7.305 1.031 RESID 17 (L): N 117.709 117.709 119.508 -1.799 RESID 17 (L): HA 3.553 3.553 3.984 -0.431 RESID 17 (L): C 176.565 176.565 177.872 -1.307 RESID 17 (L): CA 57.559 57.559 57.002 0.557 RESID 17 (L): CB 41.838 41.838 41.528 0.310 RESID 17 (L): H 7.738 7.738 7.431 0.307 RESID 18 (H): N 110.934 110.934 114.511 -3.577 RESID 18 (H): HA 4.497 4.497 4.423 0.074 RESID 18 (H): C 175.243 175.243 175.764 -0.521 RESID 18 (H): CA 56.056 56.056 56.763 -0.707 RESID 18 (H): CB 30.648 30.648 30.130 0.518 RESID 18 (H): H 7.150 7.150 7.741 -0.591 RESID 19 (L): N 123.586 123.586 122.424 1.162 RESID 19 (L): HA 4.418 4.418 4.300 0.118 RESID 19 (L): CA 53.476 53.476 53.583 -0.107 RESID 19 (L): CB 40.322 40.322 41.973 -1.651 RESID 19 (L): H 7.249 7.249 7.222 0.027 RESID 20 (P): HA 4.431 4.431 4.437 -0.006 RESID 20 (P): C 178.092 178.092 177.462 0.630 RESID 20 (P): CA 64.897 64.897 64.171 0.726 RESID 20 (P): CB 32.572 32.572 32.517 0.056 RESID 21 (N): N 113.952 113.952 116.635 -2.683 RESID 21 (N): HA 5.009 5.009 4.519 0.490 RESID 21 (N): C 176.397 176.397 175.454 0.943 RESID 21 (N): CA 52.629 52.629 53.948 -1.319 RESID 21 (N): CB 38.810 38.810 38.354 0.456 RESID 21 (N): H 8.871 8.871 8.113 0.758 RESID 22 (L): N 117.526 117.526 122.036 -4.510 RESID 22 (L): HA 4.401 4.401 4.339 0.062 RESID 22 (L): C 176.879 176.879 175.190 1.689 RESID 22 (L): CA 54.457 54.457 54.941 -0.484 RESID 22 (L): CB 42.520 42.520 42.919 -0.399 RESID 22 (L): H 6.563 6.563 7.874 -1.311 RESID 23 (N): N 120.219 120.219 123.323 -3.104 RESID 23 (N): HA 4.868 4.868 4.738 0.130 RESID 23 (N): C 175.507 175.507 176.070 -0.563 RESID 23 (N): CA 51.416 51.416 52.276 -0.860 RESID 23 (N): CB 38.712 38.712 39.420 -0.708 RESID 23 (N): H 8.612 8.612 8.333 0.279 RESID 24 (E): N 118.801 118.801 119.027 -0.226 RESID 24 (E): HA 3.874 3.874 4.043 -0.169 RESID 24 (E): C 177.799 177.799 178.413 -0.614 RESID 24 (E): CA 60.191 60.191 59.726 0.465 RESID 24 (E): CB 29.365 29.365 29.080 0.285 RESID 24 (E): H 8.735 8.735 8.921 -0.186 RESID 25 (E): N 119.198 119.198 120.249 -1.051 RESID 25 (E): HA 3.978 3.978 4.084 -0.106 RESID 25 (E): C 180.078 180.078 179.100 0.978 RESID 25 (E): CA 59.891 59.891 59.568 0.323 RESID 25 (E): CB 29.131 29.131 29.016 0.115 RESID 25 (E): H 8.229 8.229 8.854 -0.625 RESID 26 (Q): N 119.646 119.646 118.538 1.108 RESID 26 (Q): HA 3.940 3.940 4.065 -0.125 RESID 26 (Q): C 178.154 178.154 178.273 -0.119 RESID 26 (Q): CA 57.893 57.893 58.843 -0.950 RESID 26 (Q): CB 28.902 28.902 28.536 0.366 RESID 26 (Q): H 8.425 8.425 8.329 0.096 RESID 27 (R): N 119.454 119.454 120.269 -0.815 RESID 27 (R): HA 3.786 3.786 4.091 -0.305 RESID 27 (R): C 177.863 177.863 178.280 -0.417 RESID 27 (R): CA 60.630 60.630 60.122 0.508 RESID 27 (R): CB 29.644 29.644 30.164 -0.520 RESID 27 (R): H 8.548 8.548 8.245 0.303 RESID 28 (N): N 116.833 116.833 117.834 -1.001 RESID 28 (N): HA 4.332 4.332 4.482 -0.150 RESID 28 (N): C 177.234 177.234 177.354 -0.120 RESID 28 (N): CA 56.038 56.038 56.092 -0.054 RESID 28 (N): CB 37.685 37.685 38.235 -0.550 RESID 28 (N): H 8.569 8.569 8.512 0.057 RESID 29 (A): N 122.687 122.687 122.330 0.357 RESID 29 (A): HA 4.054 4.054 4.058 -0.004 RESID 29 (A): C 181.045 181.045 179.425 1.620 RESID 29 (A): CA 55.250 55.250 54.635 0.616 RESID 29 (A): CB 17.820 17.820 18.230 -0.409 RESID 29 (A): H 7.793 7.793 7.304 0.489 RESID 30 (F): N 116.979 116.979 118.303 -1.324 RESID 30 (F): HA 4.378 4.378 4.299 0.079 RESID 30 (F): C 177.887 177.887 177.894 -0.007 RESID 30 (F): CA 62.619 62.619 61.578 1.041 RESID 30 (F): CB 39.459 39.459 38.985 0.474 RESID 30 (F): H 8.017 8.017 7.619 0.398 RESID 31 (I): N 119.553 119.553 119.813 -0.260 RESID 31 (I): HA 3.778 3.778 3.619 0.159 RESID 31 (I): C 177.084 177.084 177.876 -0.792 RESID 31 (I): CA 65.645 65.645 65.564 0.081 RESID 31 (I): CB 37.115 37.115 37.666 -0.551 RESID 31 (I): H 8.372 8.372 8.655 -0.283 RESID 32 (Q): N 119.108 119.108 119.551 -0.443 RESID 32 (Q): HA 3.806 3.806 3.958 -0.152 RESID 32 (Q): C 177.836 177.836 178.628 -0.792 RESID 32 (Q): CA 58.768 58.768 59.588 -0.820 RESID 32 (Q): CB 27.978 27.978 28.683 -0.705 RESID 32 (Q): H 8.389 8.389 8.371 0.018 RESID 33 (S): N 114.437 114.437 115.402 -0.965 RESID 33 (S): HA 4.212 4.212 4.207 0.005 RESID 33 (S): C 175.469 175.469 176.805 -1.336 RESID 33 (S): CA 62.403 62.403 61.890 0.513 RESID 33 (S): CB 63.794 63.794 63.102 0.691 RESID 33 (S): H 8.078 8.078 7.748 0.330 RESID 34 (L): N 122.967 122.967 123.723 -0.756 RESID 34 (L): HA 3.910 3.910 4.125 -0.215 RESID 34 (L): C 177.506 177.506 178.316 -0.810 RESID 34 (L): CA 57.428 57.428 57.962 -0.534 RESID 34 (L): CB 42.812 42.812 42.126 0.686 RESID 34 (L): H 8.495 8.495 8.143 0.352 RESID 35 (K): N 115.859 115.859 118.129 -2.270 RESID 35 (K): HA 3.813 3.813 4.086 -0.273 RESID 35 (K): C 177.628 177.628 178.197 -0.569 RESID 35 (K): CA 56.877 56.877 58.830 -1.953 RESID 35 (K): CB 32.019 32.019 32.103 -0.084 RESID 35 (K): H 7.815 7.815 7.807 0.008 RESID 36 (D): N 116.741 116.741 117.321 -0.580 RESID 36 (D): HA 4.514 4.514 4.564 -0.050 RESID 36 (D): C 177.324 177.324 176.737 0.587 RESID 36 (D): CA 56.686 56.686 56.387 0.299 RESID 36 (D): CB 40.671 40.671 41.657 -0.986 RESID 36 (D): H 7.943 7.943 7.845 0.098 RESID 37 (D): N 116.686 116.686 117.935 -1.249 RESID 37 (D): HA 5.041 5.041 5.102 -0.061 RESID 37 (D): CA 51.946 51.946 52.218 -0.272 RESID 37 (D): CB 40.523 40.523 42.340 -1.817 RESID 37 (D): H 8.125 8.125 7.834 0.291 RESID 38 (P): HA 4.583 4.583 4.551 0.032 RESID 38 (P): C 179.200 179.200 178.314 0.886 RESID 38 (P): CA 64.537 64.537 64.522 0.015 RESID 38 (P): CB 31.886 31.886 32.044 -0.157 RESID 39 (S): N 114.963 114.963 114.054 0.909 RESID 39 (S): HA 4.178 4.178 4.284 -0.106 RESID 39 (S): C 176.151 176.151 176.028 0.123 RESID 39 (S): CA 61.197 61.197 61.391 -0.194 RESID 39 (S): CB 62.729 62.729 62.468 0.261 RESID 39 (S): H 8.315 8.315 8.508 -0.193 RESID 40 (Q): N 120.058 120.058 120.025 0.033 RESID 40 (Q): HA 4.660 4.660 4.444 0.216 RESID 40 (Q): C 176.192 176.192 177.220 -1.028 RESID 40 (Q): CA 54.981 54.981 55.525 -0.544 RESID 40 (Q): CB 28.168 28.168 27.963 0.205 RESID 40 (Q): H 7.820 7.820 7.939 -0.119 RESID 41 (S): N 115.553 115.553 116.606 -1.053 RESID 41 (S): HA 3.845 3.845 4.084 -0.239 RESID 41 (S): C 174.181 174.181 175.237 -1.056 RESID 41 (S): CA 63.957 63.957 61.224 2.733 RESID 41 (S): CB 63.191 63.191 63.050 0.141 RESID 41 (S): H 7.666 7.666 7.659 0.007 RESID 42 (A): N 122.360 122.360 121.694 0.666 RESID 42 (A): HA 4.123 4.123 4.224 -0.101 RESID 42 (A): C 180.996 180.996 178.753 2.243 RESID 42 (A): CA 55.563 55.563 54.273 1.290 RESID 42 (A): CB 18.056 18.056 19.051 -0.995 RESID 42 (A): H 8.556 8.556 8.079 0.477 RESID 43 (N): N 118.974 118.974 118.838 0.136 RESID 43 (N): HA 4.519 4.519 4.533 -0.014 RESID 43 (N): C 177.972 177.972 177.790 0.182 RESID 43 (N): CA 55.854 55.854 56.487 -0.633 RESID 43 (N): CB 38.149 38.149 38.290 -0.141 RESID 43 (N): H 7.950 7.950 7.503 0.447 RESID 44 (L): N 122.070 122.070 120.546 1.524 RESID 44 (L): HA 4.189 4.189 4.372 -0.182 RESID 44 (L): C 178.332 178.332 179.413 -1.081 RESID 44 (L): CA 57.834 57.834 57.924 -0.090 RESID 44 (L): CB 42.351 42.351 41.800 0.551 RESID 44 (L): H 8.789 8.789 8.502 0.287 RESID 45 (L): N 118.621 118.621 119.341 -0.720 RESID 45 (L): HA 3.805 3.805 3.751 0.054 RESID 45 (L): C 177.832 177.832 178.482 -0.650 RESID 45 (L): CA 57.885 57.885 57.708 0.177 RESID 45 (L): CB 41.806 41.806 41.598 0.208 RESID 45 (L): H 8.283 8.283 7.550 0.733 RESID 46 (A): N 119.525 119.525 120.561 -1.036 RESID 46 (A): HA 4.010 4.010 3.896 0.114 RESID 46 (A): C 181.250 181.250 179.960 1.290 RESID 46 (A): CA 55.296 55.296 55.082 0.214 RESID 46 (A): CB 17.951 17.951 18.060 -0.109 RESID 46 (A): H 7.640 7.640 7.786 -0.146 RESID 47 (E): N 119.572 119.572 118.162 1.410 RESID 47 (E): HA 4.030 4.030 4.117 -0.087 RESID 47 (E): C 178.895 178.895 178.767 0.128 RESID 47 (E): CA 59.166 59.166 58.841 0.325 RESID 47 (E): CB 29.538 29.538 29.839 -0.301 RESID 47 (E): H 8.139 8.139 8.392 -0.253 RESID 48 (A): N 123.953 123.953 122.426 1.527 RESID 48 (A): HA 3.527 3.527 3.606 -0.079 RESID 48 (A): C 179.636 179.636 179.070 0.566 RESID 48 (A): CA 55.516 55.516 54.298 1.218 RESID 48 (A): CB 17.245 17.245 17.714 -0.469 RESID 48 (A): H 8.468 8.468 7.632 0.836 RESID 49 (K): N 117.926 117.926 118.266 -0.340 RESID 49 (K): HA 3.739 3.739 3.923 -0.184 RESID 49 (K): C 178.761 178.761 178.678 0.083 RESID 49 (K): CA 60.392 60.392 59.609 0.783 RESID 49 (K): CB 32.089 32.089 32.345 -0.256 RESID 49 (K): H 8.459 8.459 8.353 0.106 RESID 50 (K): N 120.194 120.194 119.348 0.846 RESID 50 (K): HA 4.088 4.088 4.075 0.013 RESID 50 (K): C 179.859 179.859 178.343 1.516 RESID 50 (K): CA 59.735 59.735 58.980 0.755 RESID 50 (K): CB 32.462 32.462 32.525 -0.063 RESID 50 (K): H 7.702 7.702 7.705 -0.003 RESID 51 (L): N 122.126 122.126 119.263 2.863 RESID 51 (L): HA 4.127 4.127 4.264 -0.137 RESID 51 (L): C 178.123 178.123 177.955 0.168 RESID 51 (L): CA 57.597 57.597 56.696 0.901 RESID 51 (L): CB 42.352 42.352 42.329 0.023 RESID 51 (L): H 8.023 8.023 7.430 0.593 RESID 52 (N): N 116.675 116.675 116.873 -0.198 RESID 52 (N): HA 3.935 3.935 4.361 -0.426 RESID 52 (N): C 177.668 177.668 176.380 1.288 RESID 52 (N): CA 57.917 57.917 56.181 1.736 RESID 52 (N): CB 41.936 41.936 38.728 3.208 RESID 52 (N): H 8.537 8.537 8.310 0.227 RESID 53 (D): N 118.725 118.725 117.622 1.103 RESID 53 (D): HA 4.444 4.444 4.611 -0.167 RESID 53 (D): C 178.936 178.936 176.417 2.519 RESID 53 (D): CA 56.933 56.933 55.327 1.606 RESID 53 (D): CB 40.095 40.095 41.316 -1.221 RESID 53 (D): H 8.220 8.220 7.706 0.514 RESID 54 (A): N 122.872 122.872 120.263 2.609 RESID 54 (A): HA 4.232 4.232 4.202 0.030 RESID 54 (A): C 179.354 179.354 178.848 0.506 RESID 54 (A): CA 54.341 54.341 53.904 0.437 RESID 54 (A): CB 18.605 18.605 19.071 -0.466 RESID 54 (A): H 8.037 8.037 7.083 0.954 RESID 55 (Q): N 115.052 115.052 116.298 -1.246 RESID 55 (Q): HA 4.378 4.378 4.389 -0.011 RESID 55 (Q): C 174.116 174.116 175.185 -1.069 RESID 55 (Q): CA 54.954 54.954 55.049 -0.095 RESID 55 (Q): CB 28.224 28.224 29.613 -1.389 RESID 55 (Q): H 7.512 7.512 7.522 -0.010 RESID 56 (A): N 124.556 124.556 125.282 -0.726 RESID 56 (A): HA 4.348 4.348 4.402 -0.054 RESID 56 (A): CA 51.037 51.037 51.189 -0.152 RESID 56 (A): CB 17.979 17.979 18.768 -0.789 RESID 56 (A): H 7.100 7.100 7.753 -0.653 RESID 57 (P): HA 4.412 4.412 4.718 -0.306 RESID 57 (P): C 176.151 176.151 176.549 -0.398 RESID 57 (P): CA 63.283 63.283 62.048 1.235 RESID 57 (P): CB 31.993 31.993 32.322 -0.329 N HA C CA CB H RESID 3 (N): 3.820 0.789 0.349 -0.883 1.221 0.027 RESID 4 (K): 5.241 0.123 0.106 0.638 0.873 0.151 RESID 5 (F): 3.661 ----- 0.657 -0.665 4.510 0.808 RESID 6 (N): 1.976 0.229 -0.446 -0.521 0.141 0.526 RESID 7 (K): 0.833 -0.132 -0.162 -0.470 0.071 -0.115 RESID 8 (E): 1.288 -0.018 0.838 0.144 -0.254 -0.389 RESID 9 (Q): 2.143 -0.027 -1.191 0.367 0.366 -0.095 RESID 10 (Q): 0.449 -0.847 -1.471 -0.047 0.140 0.325 RESID 11 (N): -2.688 -0.262 0.328 0.178 0.142 -0.149 RESID 12 (A): -1.231 -0.036 -1.294 0.265 -0.136 -0.300 RESID 13 (F): -1.727 -0.441 -1.301 0.007 -0.062 0.649 RESID 14 (Y): -1.601 -0.021 0.341 -1.929 -0.699 0.262 RESID 15 (E): 1.764 0.085 1.429 1.662 0.785 -0.032 RESID 16 (I): 1.817 -0.419 -0.326 1.665 -0.598 1.031 RESID 17 (L): -1.799 -0.431 -1.307 0.557 0.310 0.307 RESID 18 (H): -3.577 0.074 -0.521 -0.707 0.518 -0.591 RESID 19 (L): 1.162 0.118 ----- -0.107 -1.651 0.027 RESID 20 (P): ----- -0.006 0.630 0.726 0.056 ----- RESID 21 (N): -2.683 0.490 0.943 -1.319 0.456 0.758 RESID 22 (L): -4.510 0.062 1.689 -0.484 -0.399 -1.311 RESID 23 (N): -3.104 0.130 -0.563 -0.860 -0.708 0.279 RESID 24 (E): -0.226 -0.169 -0.614 0.465 0.285 -0.186 RESID 25 (E): -1.051 -0.106 0.978 0.323 0.115 -0.625 RESID 26 (Q): 1.108 -0.125 -0.119 -0.950 0.366 0.096 RESID 27 (R): -0.815 -0.305 -0.417 0.508 -0.520 0.303 RESID 28 (N): -1.001 -0.150 -0.120 -0.054 -0.550 0.057 RESID 29 (A): 0.357 -0.004 1.620 0.616 -0.409 0.489 RESID 30 (F): -1.324 0.079 -0.007 1.041 0.474 0.398 RESID 31 (I): -0.260 0.159 -0.792 0.081 -0.551 -0.283 RESID 32 (Q): -0.443 -0.152 -0.792 -0.820 -0.705 0.018 RESID 33 (S): -0.965 0.005 -1.336 0.513 0.691 0.330 RESID 34 (L): -0.756 -0.215 -0.810 -0.534 0.686 0.352 RESID 35 (K): -2.270 -0.273 -0.569 -1.953 -0.084 0.008 RESID 36 (D): -0.580 -0.050 0.587 0.299 -0.986 0.098 RESID 37 (D): -1.249 -0.061 ----- -0.272 -1.817 0.291 RESID 38 (P): ----- 0.032 0.886 0.015 -0.157 ----- RESID 39 (S): 0.909 -0.106 0.123 -0.194 0.261 -0.193 RESID 40 (Q): 0.033 0.216 -1.028 -0.544 0.205 -0.119 RESID 41 (S): -1.053 -0.239 -1.056 2.733 0.141 0.007 RESID 42 (A): 0.666 -0.101 2.243 1.290 -0.995 0.477 RESID 43 (N): 0.136 -0.014 0.182 -0.633 -0.141 0.447 RESID 44 (L): 1.524 -0.182 -1.081 -0.090 0.551 0.287 RESID 45 (L): -0.720 0.054 -0.650 0.177 0.208 0.733 RESID 46 (A): -1.036 0.114 1.290 0.214 -0.109 -0.146 RESID 47 (E): 1.410 -0.087 0.128 0.325 -0.301 -0.253 RESID 48 (A): 1.527 -0.079 0.566 1.218 -0.469 0.836 RESID 49 (K): -0.340 -0.184 0.083 0.783 -0.256 0.106 RESID 50 (K): 0.846 0.013 1.516 0.755 -0.063 -0.003 RESID 51 (L): 2.863 -0.137 0.168 0.901 0.023 0.593 RESID 52 (N): -0.198 -0.426 1.288 1.736 3.208 0.227 RESID 53 (D): 1.103 -0.167 2.519 1.606 -1.221 0.514 RESID 54 (A): 2.609 0.030 0.506 0.437 -0.466 0.954 RESID 55 (Q): -1.246 -0.011 -1.069 -0.095 -1.389 -0.010 RESID 56 (A): -0.726 -0.054 ----- -0.152 -0.789 -0.653 RESID 57 (P): ----- -0.306 -0.398 1.235 -0.329 ----- DATA CS_STAT_INFO N RMS: 1.909 ppm Count: 53 Average Difference: -0.051 +/- 1.927 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 54 Average Difference: 0.066 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 53 Average Difference: -0.043 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 56 Average Difference: -0.142 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 56 Average Difference: -0.023 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 53 Average Difference: -0.152 +/- 0.444 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 123.213 2.144 RESID 2 (D): C 175.535 175.535 175.703 -0.168 RESID 2 (D): CA 54.307 54.307 53.824 0.483 RESID 2 (D): CB 41.470 41.470 39.031 2.439 RESID 2 (D): H 8.762 8.762 8.594 0.168 RESID 3 (N): N 120.441 120.441 118.905 1.536 RESID 3 (N): HA 4.700 4.700 4.163 0.537 RESID 3 (N): C 175.246 175.246 175.197 0.049 RESID 3 (N): CA 53.289 53.289 53.656 -0.367 RESID 3 (N): CB 39.086 39.086 38.270 0.816 RESID 3 (N): H 8.548 8.548 7.512 1.036 RESID 4 (K): N 121.461 121.461 116.824 4.637 RESID 4 (K): HA 4.215 4.215 4.013 0.202 RESID 4 (K): C 176.404 176.404 176.313 0.091 RESID 4 (K): CA 56.853 56.853 56.596 0.257 RESID 4 (K): CB 32.780 32.780 32.061 0.719 RESID 4 (K): H 8.337 8.337 7.739 0.598 RESID 5 (F): N 119.538 119.538 115.449 4.089 RESID 5 (F): C 175.433 175.433 175.098 0.335 RESID 5 (F): CA 57.792 57.792 58.216 -0.424 RESID 5 (F): CB 40.067 40.067 35.570 4.497 RESID 5 (F): H 8.277 8.277 7.256 1.021 RESID 6 (N): N 121.168 121.168 120.562 0.606 RESID 6 (N): HA 4.817 4.817 4.653 0.164 RESID 6 (N): C 175.884 175.884 176.284 -0.400 RESID 6 (N): CA 52.785 52.785 53.728 -0.943 RESID 6 (N): CB 39.371 39.371 39.226 0.145 RESID 6 (N): H 8.443 8.443 8.058 0.385 RESID 7 (K): N 121.688 121.688 120.796 0.892 RESID 7 (K): HA 3.945 3.945 4.102 -0.157 RESID 7 (K): C 178.196 178.196 178.499 -0.303 RESID 7 (K): CA 58.901 58.901 59.363 -0.462 RESID 7 (K): CB 32.125 32.125 32.310 -0.186 RESID 7 (K): H 8.460 8.460 8.568 -0.108 RESID 8 (E): N 119.926 119.926 118.590 1.336 RESID 8 (E): HA 4.081 4.081 4.047 0.034 RESID 8 (E): C 179.894 179.894 178.957 0.937 RESID 8 (E): CA 59.839 59.839 60.212 -0.373 RESID 8 (E): CB 28.941 28.941 28.708 0.233 RESID 8 (E): H 8.386 8.386 8.911 -0.525 RESID 9 (Q): N 121.401 121.401 117.771 3.630 RESID 9 (Q): HA 4.097 4.097 4.096 0.001 RESID 9 (Q): C 177.324 177.324 178.165 -0.841 RESID 9 (Q): CA 59.383 59.383 59.072 0.311 RESID 9 (Q): CB 28.869 28.869 28.478 0.391 RESID 9 (Q): H 8.307 8.307 8.679 -0.372 RESID 10 (Q): N 120.060 120.060 119.702 0.358 RESID 10 (Q): HA 3.222 3.222 4.044 -0.822 RESID 10 (Q): C 176.888 176.888 178.288 -1.400 RESID 10 (Q): CA 58.949 58.949 58.925 0.024 RESID 10 (Q): CB 28.841 28.841 28.667 0.174 RESID 10 (Q): H 8.040 8.040 7.799 0.241 RESID 11 (N): N 116.214 116.214 119.023 -2.809 RESID 11 (N): HA 4.350 4.350 4.615 -0.265 RESID 11 (N): C 177.828 177.828 177.615 0.213 RESID 11 (N): CA 56.257 56.257 56.113 0.144 RESID 11 (N): CB 38.210 38.210 38.087 0.123 RESID 11 (N): H 8.366 8.366 8.496 -0.130 RESID 12 (A): N 121.429 121.429 122.750 -1.321 RESID 12 (A): HA 4.009 4.009 4.095 -0.086 RESID 12 (A): C 177.850 177.850 179.172 -1.322 RESID 12 (A): CA 55.293 55.293 54.785 0.508 RESID 12 (A): CB 18.321 18.321 18.430 -0.109 RESID 12 (A): H 7.915 7.915 8.226 -0.311 RESID 13 (F): N 118.052 118.052 119.878 -1.826 RESID 13 (F): HA 3.573 3.573 3.965 -0.392 RESID 13 (F): C 175.832 175.832 177.024 -1.192 RESID 13 (F): CA 61.855 61.855 61.793 0.062 RESID 13 (F): CB 38.917 38.917 38.923 -0.006 RESID 13 (F): H 8.097 8.097 7.422 0.675 RESID 14 (Y): N 116.000 116.000 117.873 -1.873 RESID 14 (Y): HA 3.985 3.985 3.786 0.199 RESID 14 (Y): C 178.860 178.860 177.954 0.906 RESID 14 (Y): CA 59.795 59.795 61.292 -1.497 RESID 14 (Y): CB 36.980 36.980 37.329 -0.349 RESID 14 (Y): H 8.040 8.040 7.751 0.289 RESID 15 (E): N 118.737 118.737 118.410 0.327 RESID 15 (E): HA 3.971 3.971 3.807 0.164 RESID 15 (E): C 180.184 180.184 178.987 1.197 RESID 15 (E): CA 60.607 60.607 58.817 1.790 RESID 15 (E): CB 29.722 29.722 29.279 0.444 RESID 15 (E): H 8.244 8.244 8.095 0.149 RESID 16 (I): N 119.695 119.695 118.154 1.541 RESID 16 (I): HA 3.353 3.353 3.718 -0.365 RESID 16 (I): C 177.760 177.760 177.474 0.286 RESID 16 (I): CA 65.654 65.654 63.952 1.702 RESID 16 (I): CB 37.403 37.403 37.926 -0.523 RESID 16 (I): H 8.336 8.336 7.263 1.073 RESID 17 (L): N 117.709 117.709 118.887 -1.178 RESID 17 (L): HA 3.553 3.553 3.972 -0.419 RESID 17 (L): C 176.565 176.565 177.930 -1.365 RESID 17 (L): CA 57.559 57.559 56.949 0.610 RESID 17 (L): CB 41.838 41.838 41.718 0.120 RESID 17 (L): H 7.738 7.738 7.290 0.448 RESID 18 (H): N 110.934 110.934 116.038 -5.104 RESID 18 (H): HA 4.497 4.497 4.345 0.152 RESID 18 (H): C 175.243 175.243 175.674 -0.431 RESID 18 (H): CA 56.056 56.056 56.385 -0.329 RESID 18 (H): CB 30.648 30.648 29.815 0.833 RESID 18 (H): H 7.150 7.150 7.705 -0.555 RESID 19 (L): N 123.586 123.586 121.222 2.364 RESID 19 (L): HA 4.418 4.418 4.256 0.162 RESID 19 (L): CA 53.476 53.476 53.963 -0.487 RESID 19 (L): CB 40.322 40.322 41.405 -1.083 RESID 19 (L): H 7.249 7.249 7.328 -0.079 RESID 20 (P): HA 4.431 4.431 4.503 -0.072 RESID 20 (P): C 178.092 178.092 177.214 0.878 RESID 20 (P): CA 64.897 64.897 64.417 0.480 RESID 20 (P): CB 32.572 32.572 32.253 0.319 RESID 21 (N): N 113.952 113.952 116.746 -2.794 RESID 21 (N): HA 5.009 5.009 4.561 0.448 RESID 21 (N): C 176.397 176.397 176.101 0.296 RESID 21 (N): CA 52.629 52.629 54.232 -1.603 RESID 21 (N): CB 38.810 38.810 38.133 0.677 RESID 21 (N): H 8.871 8.871 8.254 0.617 RESID 22 (L): N 117.526 117.526 122.236 -4.710 RESID 22 (L): HA 4.401 4.401 4.253 0.148 RESID 22 (L): C 176.879 176.879 175.659 1.220 RESID 22 (L): CA 54.457 54.457 55.183 -0.726 RESID 22 (L): CB 42.520 42.520 43.127 -0.606 RESID 22 (L): H 6.563 6.563 7.777 -1.214 RESID 23 (N): N 120.219 120.219 121.945 -1.726 RESID 23 (N): HA 4.868 4.868 4.819 0.049 RESID 23 (N): C 175.507 175.507 176.139 -0.632 RESID 23 (N): CA 51.416 51.416 52.016 -0.600 RESID 23 (N): CB 38.712 38.712 39.715 -1.003 RESID 23 (N): H 8.612 8.612 8.053 0.559 RESID 24 (E): N 118.801 118.801 119.840 -1.039 RESID 24 (E): HA 3.874 3.874 3.975 -0.101 RESID 24 (E): C 177.799 177.799 178.363 -0.564 RESID 24 (E): CA 60.191 60.191 60.274 -0.083 RESID 24 (E): CB 29.365 29.365 29.329 0.036 RESID 24 (E): H 8.735 8.735 9.022 -0.287 RESID 25 (E): N 119.198 119.198 119.697 -0.499 RESID 25 (E): HA 3.978 3.978 4.116 -0.138 RESID 25 (E): C 180.078 180.078 179.076 1.002 RESID 25 (E): CA 59.891 59.891 59.440 0.451 RESID 25 (E): CB 29.131 29.131 28.737 0.394 RESID 25 (E): H 8.229 8.229 8.797 -0.568 RESID 26 (Q): N 119.646 119.646 118.389 1.257 RESID 26 (Q): HA 3.940 3.940 4.088 -0.148 RESID 26 (Q): C 178.154 178.154 178.419 -0.265 RESID 26 (Q): CA 57.893 57.893 58.382 -0.489 RESID 26 (Q): CB 28.902 28.902 28.158 0.744 RESID 26 (Q): H 8.425 8.425 8.260 0.165 RESID 27 (R): N 119.454 119.454 120.669 -1.215 RESID 27 (R): HA 3.786 3.786 4.089 -0.303 RESID 27 (R): C 177.863 177.863 178.461 -0.598 RESID 27 (R): CA 60.630 60.630 60.090 0.540 RESID 27 (R): CB 29.644 29.644 30.145 -0.501 RESID 27 (R): H 8.548 8.548 8.543 0.005 RESID 28 (N): N 116.833 116.833 117.564 -0.731 RESID 28 (N): HA 4.332 4.332 4.464 -0.132 RESID 28 (N): C 177.234 177.234 177.338 -0.104 RESID 28 (N): CA 56.038 56.038 55.973 0.065 RESID 28 (N): CB 37.685 37.685 38.307 -0.622 RESID 28 (N): H 8.569 8.569 8.497 0.072 RESID 29 (A): N 122.687 122.687 123.070 -0.383 RESID 29 (A): HA 4.054 4.054 4.066 -0.013 RESID 29 (A): C 181.045 181.045 179.575 1.470 RESID 29 (A): CA 55.250 55.250 54.680 0.570 RESID 29 (A): CB 17.820 17.820 18.089 -0.269 RESID 29 (A): H 7.793 7.793 7.447 0.346 RESID 30 (F): N 116.979 116.979 117.906 -0.927 RESID 30 (F): HA 4.378 4.378 4.284 0.094 RESID 30 (F): C 177.887 177.887 177.943 -0.056 RESID 30 (F): CA 62.619 62.619 61.671 0.948 RESID 30 (F): CB 39.459 39.459 38.952 0.507 RESID 30 (F): H 8.017 8.017 7.746 0.271 RESID 31 (I): N 119.553 119.553 119.793 -0.240 RESID 31 (I): HA 3.778 3.778 3.664 0.114 RESID 31 (I): C 177.084 177.084 177.790 -0.706 RESID 31 (I): CA 65.645 65.645 65.227 0.418 RESID 31 (I): CB 37.115 37.115 37.706 -0.591 RESID 31 (I): H 8.372 8.372 8.543 -0.171 RESID 32 (Q): N 119.108 119.108 119.679 -0.571 RESID 32 (Q): HA 3.806 3.806 3.913 -0.107 RESID 32 (Q): C 177.836 177.836 178.260 -0.424 RESID 32 (Q): CA 58.768 58.768 59.698 -0.930 RESID 32 (Q): CB 27.978 27.978 28.654 -0.676 RESID 32 (Q): H 8.389 8.389 8.353 0.036 RESID 33 (S): N 114.437 114.437 114.350 0.087 RESID 33 (S): HA 4.212 4.212 4.301 -0.089 RESID 33 (S): C 175.469 175.469 176.580 -1.111 RESID 33 (S): CA 62.403 62.403 60.799 1.604 RESID 33 (S): CB 63.794 63.794 62.992 0.802 RESID 33 (S): H 8.078 8.078 7.675 0.403 RESID 34 (L): N 122.967 122.967 123.845 -0.878 RESID 34 (L): HA 3.910 3.910 4.170 -0.260 RESID 34 (L): C 177.506 177.506 178.443 -0.937 RESID 34 (L): CA 57.428 57.428 57.417 0.011 RESID 34 (L): CB 42.812 42.812 41.911 0.901 RESID 34 (L): H 8.495 8.495 7.753 0.742 RESID 35 (K): N 115.859 115.859 119.161 -3.302 RESID 35 (K): HA 3.813 3.813 4.104 -0.291 RESID 35 (K): C 177.628 177.628 178.125 -0.497 RESID 35 (K): CA 56.877 56.877 58.854 -1.977 RESID 35 (K): CB 32.019 32.019 32.090 -0.071 RESID 35 (K): H 7.815 7.815 7.817 -0.002 RESID 36 (D): N 116.741 116.741 116.298 0.443 RESID 36 (D): HA 4.514 4.514 4.556 -0.042 RESID 36 (D): C 177.324 177.324 176.850 0.474 RESID 36 (D): CA 56.686 56.686 56.491 0.195 RESID 36 (D): CB 40.671 40.671 41.566 -0.895 RESID 36 (D): H 7.943 7.943 7.778 0.165 RESID 37 (D): N 116.686 116.686 119.073 -2.387 RESID 37 (D): HA 5.041 5.041 5.103 -0.062 RESID 37 (D): CA 51.946 51.946 52.230 -0.284 RESID 37 (D): CB 40.523 40.523 42.395 -1.872 RESID 37 (D): H 8.125 8.125 7.926 0.199 RESID 38 (P): HA 4.583 4.583 4.490 0.093 RESID 38 (P): C 179.200 179.200 178.523 0.677 RESID 38 (P): CA 64.537 64.537 64.645 -0.108 RESID 38 (P): CB 31.886 31.886 32.041 -0.155 RESID 39 (S): N 114.963 114.963 112.310 2.653 RESID 39 (S): HA 4.178 4.178 4.249 -0.071 RESID 39 (S): C 176.151 176.151 175.754 0.397 RESID 39 (S): CA 61.197 61.197 60.471 0.726 RESID 39 (S): CB 62.729 62.729 62.185 0.544 RESID 39 (S): H 8.315 8.315 8.416 -0.101 RESID 40 (Q): N 120.058 120.058 120.474 -0.416 RESID 40 (Q): HA 4.660 4.660 4.466 0.194 RESID 40 (Q): C 176.192 176.192 177.214 -1.022 RESID 40 (Q): CA 54.981 54.981 55.512 -0.531 RESID 40 (Q): CB 28.168 28.168 28.200 -0.032 RESID 40 (Q): H 7.820 7.820 7.917 -0.097 RESID 41 (S): N 115.553 115.553 116.165 -0.612 RESID 41 (S): HA 3.845 3.845 4.103 -0.258 RESID 41 (S): C 174.181 174.181 175.468 -1.287 RESID 41 (S): CA 63.957 63.957 61.101 2.856 RESID 41 (S): CB 63.191 63.191 62.752 0.440 RESID 41 (S): H 7.666 7.666 8.024 -0.358 RESID 42 (A): N 122.360 122.360 122.132 0.228 RESID 42 (A): HA 4.123 4.123 4.245 -0.122 RESID 42 (A): C 180.996 180.996 178.913 2.083 RESID 42 (A): CA 55.563 55.563 53.726 1.837 RESID 42 (A): CB 18.056 18.056 19.251 -1.195 RESID 42 (A): H 8.556 8.556 7.978 0.578 RESID 43 (N): N 118.974 118.974 118.877 0.097 RESID 43 (N): HA 4.519 4.519 4.564 -0.045 RESID 43 (N): C 177.972 177.972 177.741 0.231 RESID 43 (N): CA 55.854 55.854 56.389 -0.535 RESID 43 (N): CB 38.149 38.149 38.403 -0.254 RESID 43 (N): H 7.950 7.950 7.613 0.337 RESID 44 (L): N 122.070 122.070 120.529 1.541 RESID 44 (L): HA 4.189 4.189 4.335 -0.146 RESID 44 (L): C 178.332 178.332 179.315 -0.983 RESID 44 (L): CA 57.834 57.834 58.017 -0.183 RESID 44 (L): CB 42.351 42.351 41.810 0.541 RESID 44 (L): H 8.789 8.789 8.486 0.303 RESID 45 (L): N 118.621 118.621 119.186 -0.565 RESID 45 (L): HA 3.805 3.805 3.738 0.067 RESID 45 (L): C 177.832 177.832 178.529 -0.697 RESID 45 (L): CA 57.885 57.885 57.704 0.181 RESID 45 (L): CB 41.806 41.806 41.591 0.215 RESID 45 (L): H 8.283 8.283 7.539 0.744 RESID 46 (A): N 119.525 119.525 120.381 -0.856 RESID 46 (A): HA 4.010 4.010 3.897 0.113 RESID 46 (A): C 181.250 181.250 180.041 1.209 RESID 46 (A): CA 55.296 55.296 55.032 0.264 RESID 46 (A): CB 17.951 17.951 18.063 -0.112 RESID 46 (A): H 7.640 7.640 7.730 -0.090 RESID 47 (E): N 119.572 119.572 118.083 1.489 RESID 47 (E): HA 4.030 4.030 4.157 -0.127 RESID 47 (E): C 178.895 178.895 178.747 0.148 RESID 47 (E): CA 59.166 59.166 58.768 0.398 RESID 47 (E): CB 29.538 29.538 29.862 -0.324 RESID 47 (E): H 8.139 8.139 8.475 -0.336 RESID 48 (A): N 123.953 123.953 122.580 1.373 RESID 48 (A): HA 3.527 3.527 3.515 0.012 RESID 48 (A): C 179.636 179.636 179.168 0.468 RESID 48 (A): CA 55.516 55.516 54.218 1.298 RESID 48 (A): CB 17.245 17.245 17.732 -0.487 RESID 48 (A): H 8.468 8.468 7.691 0.777 RESID 49 (K): N 117.926 117.926 118.067 -0.141 RESID 49 (K): HA 3.739 3.739 3.934 -0.195 RESID 49 (K): C 178.761 178.761 178.383 0.378 RESID 49 (K): CA 60.392 60.392 59.418 0.974 RESID 49 (K): CB 32.089 32.089 32.354 -0.265 RESID 49 (K): H 8.459 8.459 8.346 0.113 RESID 50 (K): N 120.194 120.194 120.091 0.103 RESID 50 (K): HA 4.088 4.088 4.062 0.026 RESID 50 (K): C 179.859 179.859 178.975 0.884 RESID 50 (K): CA 59.735 59.735 59.282 0.453 RESID 50 (K): CB 32.462 32.462 32.481 -0.019 RESID 50 (K): H 7.702 7.702 7.751 -0.049 RESID 51 (L): N 122.126 122.126 119.252 2.874 RESID 51 (L): HA 4.127 4.127 4.216 -0.089 RESID 51 (L): C 178.123 178.123 177.593 0.530 RESID 51 (L): CA 57.597 57.597 56.531 1.067 RESID 51 (L): CB 42.352 42.352 41.996 0.356 RESID 51 (L): H 8.023 8.023 7.556 0.467 RESID 52 (N): N 116.675 116.675 117.794 -1.119 RESID 52 (N): HA 3.935 3.935 4.357 -0.422 RESID 52 (N): C 177.668 177.668 176.351 1.317 RESID 52 (N): CA 57.917 57.917 56.366 1.551 RESID 52 (N): CB 41.936 41.936 38.509 3.427 RESID 52 (N): H 8.537 8.537 8.003 0.534 RESID 53 (D): N 118.725 118.725 118.395 0.330 RESID 53 (D): HA 4.444 4.444 4.578 -0.134 RESID 53 (D): C 178.936 178.936 177.417 1.519 RESID 53 (D): CA 56.933 56.933 55.497 1.436 RESID 53 (D): CB 40.095 40.095 41.360 -1.265 RESID 53 (D): H 8.220 8.220 7.972 0.248 RESID 54 (A): N 122.872 122.872 123.152 -0.280 RESID 54 (A): HA 4.232 4.232 4.163 0.069 RESID 54 (A): C 179.354 179.354 179.149 0.205 RESID 54 (A): CA 54.341 54.341 54.354 -0.013 RESID 54 (A): CB 18.605 18.605 19.223 -0.618 RESID 54 (A): H 8.037 8.037 7.427 0.610 RESID 55 (Q): N 115.052 115.052 116.305 -1.253 RESID 55 (Q): HA 4.378 4.378 4.391 -0.013 RESID 55 (Q): C 174.116 174.116 174.925 -0.809 RESID 55 (Q): CA 54.954 54.954 54.842 0.112 RESID 55 (Q): CB 28.224 28.224 29.269 -1.045 RESID 55 (Q): H 7.512 7.512 7.877 -0.365 RESID 56 (A): N 124.556 124.556 124.085 0.471 RESID 56 (A): HA 4.348 4.348 4.487 -0.139 RESID 56 (A): CA 51.037 51.037 50.982 0.055 RESID 56 (A): CB 17.979 17.979 18.721 -0.742 RESID 56 (A): H 7.100 7.100 7.125 -0.025 RESID 57 (P): HA 4.412 4.412 4.559 -0.147 RESID 57 (P): C 176.151 176.151 176.638 -0.487 RESID 57 (P): CA 63.283 63.283 62.258 1.024 RESID 57 (P): CB 31.993 31.993 32.193 -0.200 N HA C CA CB H RESID 3 (N): 1.536 0.537 0.049 -0.367 0.816 1.036 RESID 4 (K): 4.637 0.202 0.091 0.257 0.719 0.598 RESID 5 (F): 4.089 ----- 0.335 -0.424 4.497 1.021 RESID 6 (N): 0.606 0.164 -0.400 -0.943 0.145 0.385 RESID 7 (K): 0.892 -0.157 -0.303 -0.462 -0.186 -0.108 RESID 8 (E): 1.336 0.034 0.937 -0.373 0.233 -0.525 RESID 9 (Q): 3.630 0.001 -0.841 0.311 0.391 -0.372 RESID 10 (Q): 0.358 -0.822 -1.400 0.024 0.174 0.241 RESID 11 (N): -2.809 -0.265 0.213 0.144 0.123 -0.130 RESID 12 (A): -1.321 -0.086 -1.322 0.508 -0.109 -0.311 RESID 13 (F): -1.826 -0.392 -1.192 0.062 -0.006 0.675 RESID 14 (Y): -1.873 0.199 0.906 -1.497 -0.349 0.289 RESID 15 (E): 0.327 0.164 1.197 1.790 0.444 0.149 RESID 16 (I): 1.541 -0.365 0.286 1.702 -0.523 1.073 RESID 17 (L): -1.178 -0.419 -1.365 0.610 0.120 0.448 RESID 18 (H): -5.104 0.152 -0.431 -0.329 0.833 -0.555 RESID 19 (L): 2.364 0.162 ----- -0.487 -1.083 -0.079 RESID 20 (P): ----- -0.072 0.878 0.480 0.319 ----- RESID 21 (N): -2.794 0.448 0.296 -1.603 0.677 0.617 RESID 22 (L): -4.710 0.148 1.220 -0.726 -0.606 -1.214 RESID 23 (N): -1.726 0.049 -0.632 -0.600 -1.003 0.559 RESID 24 (E): -1.039 -0.101 -0.564 -0.083 0.036 -0.287 RESID 25 (E): -0.499 -0.138 1.002 0.451 0.394 -0.568 RESID 26 (Q): 1.257 -0.148 -0.265 -0.489 0.744 0.165 RESID 27 (R): -1.215 -0.303 -0.598 0.540 -0.501 0.005 RESID 28 (N): -0.731 -0.132 -0.104 0.065 -0.622 0.072 RESID 29 (A): -0.383 -0.013 1.470 0.570 -0.269 0.346 RESID 30 (F): -0.927 0.094 -0.056 0.948 0.507 0.271 RESID 31 (I): -0.240 0.114 -0.706 0.418 -0.591 -0.171 RESID 32 (Q): -0.571 -0.107 -0.424 -0.930 -0.676 0.036 RESID 33 (S): 0.087 -0.089 -1.111 1.604 0.802 0.403 RESID 34 (L): -0.878 -0.260 -0.937 0.011 0.901 0.742 RESID 35 (K): -3.302 -0.291 -0.497 -1.977 -0.071 -0.002 RESID 36 (D): 0.443 -0.042 0.474 0.195 -0.895 0.165 RESID 37 (D): -2.387 -0.062 ----- -0.284 -1.872 0.199 RESID 38 (P): ----- 0.093 0.677 -0.108 -0.155 ----- RESID 39 (S): 2.653 -0.071 0.397 0.726 0.544 -0.101 RESID 40 (Q): -0.416 0.194 -1.022 -0.531 -0.032 -0.097 RESID 41 (S): -0.612 -0.258 -1.287 2.856 0.440 -0.358 RESID 42 (A): 0.228 -0.122 2.083 1.837 -1.195 0.578 RESID 43 (N): 0.097 -0.045 0.231 -0.535 -0.254 0.337 RESID 44 (L): 1.541 -0.146 -0.983 -0.183 0.541 0.303 RESID 45 (L): -0.565 0.067 -0.697 0.181 0.215 0.744 RESID 46 (A): -0.856 0.113 1.209 0.264 -0.112 -0.090 RESID 47 (E): 1.489 -0.127 0.148 0.398 -0.324 -0.336 RESID 48 (A): 1.373 0.012 0.468 1.298 -0.487 0.777 RESID 49 (K): -0.141 -0.195 0.378 0.974 -0.265 0.113 RESID 50 (K): 0.103 0.026 0.884 0.453 -0.019 -0.049 RESID 51 (L): 2.874 -0.089 0.530 1.067 0.356 0.467 RESID 52 (N): -1.119 -0.422 1.317 1.551 3.427 0.534 RESID 53 (D): 0.330 -0.134 1.519 1.436 -1.265 0.248 RESID 54 (A): -0.280 0.069 0.205 -0.013 -0.618 0.610 RESID 55 (Q): -1.253 -0.013 -0.809 0.112 -1.045 -0.365 RESID 56 (A): 0.471 -0.139 ----- 0.055 -0.742 -0.025 RESID 57 (P): ----- -0.147 -0.487 1.024 -0.200 ----- DATA CS_STAT_INFO N RMS: 1.928 ppm Count: 53 Average Difference: 0.082 +/- 1.944 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 54 Average Difference: 0.058 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 53 Average Difference: -0.015 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 56 Average Difference: -0.223 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 56 Average Difference: -0.085 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 53 Average Difference: -0.163 +/- 0.454 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 125.495 -0.138 RESID 2 (D): C 175.535 175.535 174.586 0.949 RESID 2 (D): CA 54.307 54.307 53.739 0.568 RESID 2 (D): CB 41.470 41.470 42.779 -1.309 RESID 2 (D): H 8.762 8.762 8.556 0.206 RESID 3 (N): N 120.441 120.441 118.688 1.753 RESID 3 (N): HA 4.700 4.700 4.768 -0.068 RESID 3 (N): C 175.246 175.246 175.091 0.155 RESID 3 (N): CA 53.289 53.289 53.441 -0.152 RESID 3 (N): CB 39.086 39.086 39.851 -0.765 RESID 3 (N): H 8.548 8.548 8.690 -0.142 RESID 4 (K): N 121.461 121.461 119.629 1.832 RESID 4 (K): HA 4.215 4.215 4.293 -0.078 RESID 4 (K): C 176.404 176.404 176.767 -0.363 RESID 4 (K): CA 56.853 56.853 56.235 0.618 RESID 4 (K): CB 32.780 32.780 32.822 -0.042 RESID 4 (K): H 8.337 8.337 7.937 0.400 RESID 5 (F): N 119.538 119.538 119.238 0.300 RESID 5 (F): C 175.433 175.433 175.145 0.288 RESID 5 (F): CA 57.792 57.792 56.196 1.596 RESID 5 (F): CB 40.067 40.067 36.479 3.588 RESID 5 (F): H 8.277 8.277 7.816 0.462 RESID 6 (N): N 121.168 121.168 120.577 0.591 RESID 6 (N): HA 4.817 4.817 4.590 0.227 RESID 6 (N): C 175.884 175.884 176.546 -0.662 RESID 6 (N): CA 52.785 52.785 54.227 -1.442 RESID 6 (N): CB 39.371 39.371 39.405 -0.034 RESID 6 (N): H 8.443 8.443 7.524 0.919 RESID 7 (K): N 121.688 121.688 121.471 0.217 RESID 7 (K): HA 3.945 3.945 4.115 -0.170 RESID 7 (K): C 178.196 178.196 178.505 -0.309 RESID 7 (K): CA 58.901 58.901 59.484 -0.583 RESID 7 (K): CB 32.125 32.125 32.290 -0.165 RESID 7 (K): H 8.460 8.460 8.623 -0.163 RESID 8 (E): N 119.926 119.926 118.169 1.757 RESID 8 (E): HA 4.081 4.081 3.961 0.120 RESID 8 (E): C 179.894 179.894 178.811 1.083 RESID 8 (E): CA 59.839 59.839 59.717 0.122 RESID 8 (E): CB 28.941 28.941 28.957 -0.016 RESID 8 (E): H 8.386 8.386 8.837 -0.451 RESID 9 (Q): N 121.401 121.401 117.666 3.735 RESID 9 (Q): HA 4.097 4.097 4.122 -0.025 RESID 9 (Q): C 177.324 177.324 178.281 -0.957 RESID 9 (Q): CA 59.383 59.383 59.293 0.090 RESID 9 (Q): CB 28.869 28.869 28.517 0.352 RESID 9 (Q): H 8.307 8.307 8.595 -0.288 RESID 10 (Q): N 120.060 120.060 120.356 -0.296 RESID 10 (Q): HA 3.222 3.222 3.997 -0.775 RESID 10 (Q): C 176.888 176.888 178.317 -1.429 RESID 10 (Q): CA 58.949 58.949 59.261 -0.312 RESID 10 (Q): CB 28.841 28.841 28.631 0.209 RESID 10 (Q): H 8.040 8.040 7.875 0.165 RESID 11 (N): N 116.214 116.214 118.586 -2.372 RESID 11 (N): HA 4.350 4.350 4.573 -0.223 RESID 11 (N): C 177.828 177.828 177.569 0.259 RESID 11 (N): CA 56.257 56.257 56.226 0.031 RESID 11 (N): CB 38.210 38.210 37.937 0.273 RESID 11 (N): H 8.366 8.366 8.488 -0.122 RESID 12 (A): N 121.429 121.429 123.265 -1.836 RESID 12 (A): HA 4.009 4.009 4.046 -0.037 RESID 12 (A): C 177.850 177.850 179.397 -1.547 RESID 12 (A): CA 55.293 55.293 54.855 0.438 RESID 12 (A): CB 18.321 18.321 18.428 -0.107 RESID 12 (A): H 7.915 7.915 7.900 0.015 RESID 13 (F): N 118.052 118.052 119.453 -1.401 RESID 13 (F): HA 3.573 3.573 3.965 -0.392 RESID 13 (F): C 175.832 175.832 177.311 -1.479 RESID 13 (F): CA 61.855 61.855 61.846 0.009 RESID 13 (F): CB 38.917 38.917 38.953 -0.036 RESID 13 (F): H 8.097 8.097 7.653 0.444 RESID 14 (Y): N 116.000 116.000 117.115 -1.115 RESID 14 (Y): HA 3.985 3.985 4.045 -0.060 RESID 14 (Y): C 178.860 178.860 178.217 0.643 RESID 14 (Y): CA 59.795 59.795 61.376 -1.581 RESID 14 (Y): CB 36.980 36.980 37.786 -0.806 RESID 14 (Y): H 8.040 8.040 7.724 0.316 RESID 15 (E): N 118.737 118.737 119.157 -0.420 RESID 15 (E): HA 3.971 3.971 3.824 0.147 RESID 15 (E): C 180.184 180.184 179.122 1.062 RESID 15 (E): CA 60.607 60.607 59.294 1.313 RESID 15 (E): CB 29.722 29.722 29.243 0.479 RESID 15 (E): H 8.244 8.244 8.415 -0.171 RESID 16 (I): N 119.695 119.695 118.453 1.242 RESID 16 (I): HA 3.353 3.353 3.765 -0.412 RESID 16 (I): C 177.760 177.760 177.429 0.331 RESID 16 (I): CA 65.654 65.654 64.241 1.413 RESID 16 (I): CB 37.403 37.403 38.053 -0.651 RESID 16 (I): H 8.336 8.336 7.446 0.890 RESID 17 (L): N 117.709 117.709 119.762 -2.053 RESID 17 (L): HA 3.553 3.553 3.969 -0.416 RESID 17 (L): C 176.565 176.565 178.112 -1.547 RESID 17 (L): CA 57.559 57.559 57.254 0.305 RESID 17 (L): CB 41.838 41.838 41.694 0.144 RESID 17 (L): H 7.738 7.738 7.654 0.084 RESID 18 (H): N 110.934 110.934 116.058 -5.124 RESID 18 (H): HA 4.497 4.497 4.330 0.167 RESID 18 (H): C 175.243 175.243 175.854 -0.611 RESID 18 (H): CA 56.056 56.056 57.384 -1.328 RESID 18 (H): CB 30.648 30.648 30.172 0.476 RESID 18 (H): H 7.150 7.150 8.073 -0.923 RESID 19 (L): N 123.586 123.586 122.023 1.563 RESID 19 (L): HA 4.418 4.418 4.307 0.111 RESID 19 (L): CA 53.476 53.476 53.836 -0.360 RESID 19 (L): CB 40.322 40.322 41.410 -1.088 RESID 19 (L): H 7.249 7.249 7.693 -0.444 RESID 20 (P): HA 4.431 4.431 4.433 -0.002 RESID 20 (P): C 178.092 178.092 177.684 0.408 RESID 20 (P): CA 64.897 64.897 64.889 0.008 RESID 20 (P): CB 32.572 32.572 32.247 0.325 RESID 21 (N): N 113.952 113.952 116.568 -2.616 RESID 21 (N): HA 5.009 5.009 4.520 0.489 RESID 21 (N): C 176.397 176.397 175.589 0.808 RESID 21 (N): CA 52.629 52.629 54.048 -1.419 RESID 21 (N): CB 38.810 38.810 38.492 0.318 RESID 21 (N): H 8.871 8.871 8.172 0.699 RESID 22 (L): N 117.526 117.526 121.947 -4.421 RESID 22 (L): HA 4.401 4.401 4.340 0.061 RESID 22 (L): C 176.879 176.879 174.980 1.899 RESID 22 (L): CA 54.457 54.457 54.774 -0.317 RESID 22 (L): CB 42.520 42.520 43.325 -0.805 RESID 22 (L): H 6.563 6.563 8.078 -1.515 RESID 23 (N): N 120.219 120.219 122.061 -1.842 RESID 23 (N): HA 4.868 4.868 4.718 0.150 RESID 23 (N): C 175.507 175.507 176.344 -0.837 RESID 23 (N): CA 51.416 51.416 52.236 -0.820 RESID 23 (N): CB 38.712 38.712 39.523 -0.811 RESID 23 (N): H 8.612 8.612 8.318 0.294 RESID 24 (E): N 118.801 118.801 120.251 -1.450 RESID 24 (E): HA 3.874 3.874 4.059 -0.185 RESID 24 (E): C 177.799 177.799 178.415 -0.616 RESID 24 (E): CA 60.191 60.191 60.240 -0.049 RESID 24 (E): CB 29.365 29.365 29.039 0.326 RESID 24 (E): H 8.735 8.735 8.948 -0.213 RESID 25 (E): N 119.198 119.198 119.453 -0.255 RESID 25 (E): HA 3.978 3.978 4.040 -0.062 RESID 25 (E): C 180.078 180.078 178.924 1.154 RESID 25 (E): CA 59.891 59.891 59.395 0.496 RESID 25 (E): CB 29.131 29.131 28.819 0.312 RESID 25 (E): H 8.229 8.229 8.805 -0.576 RESID 26 (Q): N 119.646 119.646 118.921 0.725 RESID 26 (Q): HA 3.940 3.940 4.137 -0.197 RESID 26 (Q): C 178.154 178.154 178.359 -0.205 RESID 26 (Q): CA 57.893 57.893 58.224 -0.331 RESID 26 (Q): CB 28.902 28.902 28.636 0.266 RESID 26 (Q): H 8.425 8.425 8.204 0.221 RESID 27 (R): N 119.454 119.454 120.837 -1.383 RESID 27 (R): HA 3.786 3.786 4.152 -0.366 RESID 27 (R): C 177.863 177.863 178.175 -0.312 RESID 27 (R): CA 60.630 60.630 60.163 0.467 RESID 27 (R): CB 29.644 29.644 30.212 -0.568 RESID 27 (R): H 8.548 8.548 8.469 0.079 RESID 28 (N): N 116.833 116.833 117.718 -0.885 RESID 28 (N): HA 4.332 4.332 4.459 -0.127 RESID 28 (N): C 177.234 177.234 177.346 -0.112 RESID 28 (N): CA 56.038 56.038 56.114 -0.076 RESID 28 (N): CB 37.685 37.685 38.373 -0.688 RESID 28 (N): H 8.569 8.569 8.533 0.036 RESID 29 (A): N 122.687 122.687 123.049 -0.362 RESID 29 (A): HA 4.054 4.054 4.065 -0.011 RESID 29 (A): C 181.045 181.045 179.472 1.573 RESID 29 (A): CA 55.250 55.250 54.597 0.653 RESID 29 (A): CB 17.820 17.820 18.335 -0.515 RESID 29 (A): H 7.793 7.793 7.366 0.427 RESID 30 (F): N 116.979 116.979 118.250 -1.271 RESID 30 (F): HA 4.378 4.378 4.251 0.127 RESID 30 (F): C 177.887 177.887 177.942 -0.055 RESID 30 (F): CA 62.619 62.619 61.515 1.104 RESID 30 (F): CB 39.459 39.459 38.834 0.625 RESID 30 (F): H 8.017 8.017 7.491 0.526 RESID 31 (I): N 119.553 119.553 119.167 0.386 RESID 31 (I): HA 3.778 3.778 3.629 0.149 RESID 31 (I): C 177.084 177.084 178.166 -1.082 RESID 31 (I): CA 65.645 65.645 65.213 0.432 RESID 31 (I): CB 37.115 37.115 37.550 -0.435 RESID 31 (I): H 8.372 8.372 8.615 -0.243 RESID 32 (Q): N 119.108 119.108 119.396 -0.288 RESID 32 (Q): HA 3.806 3.806 3.998 -0.192 RESID 32 (Q): C 177.836 177.836 178.439 -0.603 RESID 32 (Q): CA 58.768 58.768 59.461 -0.692 RESID 32 (Q): CB 27.978 27.978 28.701 -0.723 RESID 32 (Q): H 8.389 8.389 8.075 0.314 RESID 33 (S): N 114.437 114.437 115.182 -0.745 RESID 33 (S): HA 4.212 4.212 4.295 -0.083 RESID 33 (S): C 175.469 175.469 176.867 -1.398 RESID 33 (S): CA 62.403 62.403 60.463 1.940 RESID 33 (S): CB 63.794 63.794 62.776 1.018 RESID 33 (S): H 8.078 8.078 7.796 0.282 RESID 34 (L): N 122.967 122.967 122.721 0.246 RESID 34 (L): HA 3.910 3.910 4.197 -0.287 RESID 34 (L): C 177.506 177.506 178.003 -0.497 RESID 34 (L): CA 57.428 57.428 57.344 0.084 RESID 34 (L): CB 42.812 42.812 41.776 1.036 RESID 34 (L): H 8.495 8.495 8.345 0.150 RESID 35 (K): N 115.859 115.859 119.377 -3.518 RESID 35 (K): HA 3.813 3.813 4.202 -0.389 RESID 35 (K): C 177.628 177.628 178.194 -0.566 RESID 35 (K): CA 56.877 56.877 58.563 -1.686 RESID 35 (K): CB 32.019 32.019 32.154 -0.135 RESID 35 (K): H 7.815 7.815 7.459 0.356 RESID 36 (D): N 116.741 116.741 117.926 -1.185 RESID 36 (D): HA 4.514 4.514 4.486 0.028 RESID 36 (D): C 177.324 177.324 176.203 1.121 RESID 36 (D): CA 56.686 56.686 56.031 0.655 RESID 36 (D): CB 40.671 40.671 41.723 -1.052 RESID 36 (D): H 7.943 7.943 7.828 0.115 RESID 37 (D): N 116.686 116.686 118.731 -2.045 RESID 37 (D): HA 5.041 5.041 5.036 0.005 RESID 37 (D): CA 51.946 51.946 52.102 -0.156 RESID 37 (D): CB 40.523 40.523 41.965 -1.442 RESID 37 (D): H 8.125 8.125 8.007 0.118 RESID 38 (P): HA 4.583 4.583 4.546 0.037 RESID 38 (P): C 179.200 179.200 178.253 0.947 RESID 38 (P): CA 64.537 64.537 64.632 -0.094 RESID 38 (P): CB 31.886 31.886 31.996 -0.110 RESID 39 (S): N 114.963 114.963 113.536 1.427 RESID 39 (S): HA 4.178 4.178 4.241 -0.063 RESID 39 (S): C 176.151 176.151 175.888 0.263 RESID 39 (S): CA 61.197 61.197 60.761 0.436 RESID 39 (S): CB 62.729 62.729 61.936 0.793 RESID 39 (S): H 8.315 8.315 8.530 -0.215 RESID 40 (Q): N 120.058 120.058 120.448 -0.390 RESID 40 (Q): HA 4.660 4.660 4.513 0.147 RESID 40 (Q): C 176.192 176.192 177.360 -1.168 RESID 40 (Q): CA 54.981 54.981 55.834 -0.854 RESID 40 (Q): CB 28.168 28.168 27.703 0.465 RESID 40 (Q): H 7.820 7.820 7.888 -0.068 RESID 41 (S): N 115.553 115.553 116.626 -1.073 RESID 41 (S): HA 3.845 3.845 4.117 -0.272 RESID 41 (S): C 174.181 174.181 175.351 -1.170 RESID 41 (S): CA 63.957 63.957 61.422 2.535 RESID 41 (S): CB 63.191 63.191 62.181 1.010 RESID 41 (S): H 7.666 7.666 7.696 -0.030 RESID 42 (A): N 122.360 122.360 122.848 -0.488 RESID 42 (A): HA 4.123 4.123 4.194 -0.071 RESID 42 (A): C 180.996 180.996 178.848 2.148 RESID 42 (A): CA 55.563 55.563 54.217 1.346 RESID 42 (A): CB 18.056 18.056 19.227 -1.171 RESID 42 (A): H 8.556 8.556 7.684 0.872 RESID 43 (N): N 118.974 118.974 118.766 0.208 RESID 43 (N): HA 4.519 4.519 4.513 0.006 RESID 43 (N): C 177.972 177.972 177.813 0.159 RESID 43 (N): CA 55.854 55.854 56.503 -0.649 RESID 43 (N): CB 38.149 38.149 38.232 -0.083 RESID 43 (N): H 7.950 7.950 7.459 0.491 RESID 44 (L): N 122.070 122.070 120.515 1.555 RESID 44 (L): HA 4.189 4.189 4.353 -0.164 RESID 44 (L): C 178.332 178.332 179.356 -1.024 RESID 44 (L): CA 57.834 57.834 57.965 -0.131 RESID 44 (L): CB 42.351 42.351 41.803 0.548 RESID 44 (L): H 8.789 8.789 8.573 0.216 RESID 45 (L): N 118.621 118.621 119.273 -0.652 RESID 45 (L): HA 3.805 3.805 3.715 0.090 RESID 45 (L): C 177.832 177.832 178.486 -0.654 RESID 45 (L): CA 57.885 57.885 57.720 0.165 RESID 45 (L): CB 41.806 41.806 41.580 0.226 RESID 45 (L): H 8.283 8.283 7.537 0.746 RESID 46 (A): N 119.525 119.525 120.508 -0.983 RESID 46 (A): HA 4.010 4.010 3.899 0.111 RESID 46 (A): C 181.250 181.250 179.967 1.283 RESID 46 (A): CA 55.296 55.296 55.068 0.228 RESID 46 (A): CB 17.951 17.951 18.047 -0.096 RESID 46 (A): H 7.640 7.640 7.808 -0.168 RESID 47 (E): N 119.572 119.572 118.258 1.314 RESID 47 (E): HA 4.030 4.030 4.120 -0.090 RESID 47 (E): C 178.895 178.895 178.816 0.079 RESID 47 (E): CA 59.166 59.166 58.896 0.270 RESID 47 (E): CB 29.538 29.538 29.845 -0.307 RESID 47 (E): H 8.139 8.139 8.407 -0.268 RESID 48 (A): N 123.953 123.953 122.568 1.385 RESID 48 (A): HA 3.527 3.527 3.745 -0.218 RESID 48 (A): C 179.636 179.636 179.143 0.493 RESID 48 (A): CA 55.516 55.516 54.407 1.109 RESID 48 (A): CB 17.245 17.245 17.746 -0.501 RESID 48 (A): H 8.468 8.468 7.707 0.761 RESID 49 (K): N 117.926 117.926 118.265 -0.339 RESID 49 (K): HA 3.739 3.739 3.924 -0.185 RESID 49 (K): C 178.761 178.761 178.694 0.067 RESID 49 (K): CA 60.392 60.392 59.606 0.786 RESID 49 (K): CB 32.089 32.089 32.334 -0.245 RESID 49 (K): H 8.459 8.459 8.367 0.092 RESID 50 (K): N 120.194 120.194 119.541 0.653 RESID 50 (K): HA 4.088 4.088 4.075 0.013 RESID 50 (K): C 179.859 179.859 178.897 0.962 RESID 50 (K): CA 59.735 59.735 59.093 0.642 RESID 50 (K): CB 32.462 32.462 32.545 -0.083 RESID 50 (K): H 7.702 7.702 7.741 -0.039 RESID 51 (L): N 122.126 122.126 119.616 2.510 RESID 51 (L): HA 4.127 4.127 4.195 -0.068 RESID 51 (L): C 178.123 178.123 178.124 -0.001 RESID 51 (L): CA 57.597 57.597 56.968 0.629 RESID 51 (L): CB 42.352 42.352 42.033 0.319 RESID 51 (L): H 8.023 8.023 7.558 0.465 RESID 52 (N): N 116.675 116.675 116.706 -0.031 RESID 52 (N): HA 3.935 3.935 4.369 -0.434 RESID 52 (N): C 177.668 177.668 176.363 1.305 RESID 52 (N): CA 57.917 57.917 56.170 1.747 RESID 52 (N): CB 41.936 41.936 38.686 3.250 RESID 52 (N): H 8.537 8.537 8.323 0.214 RESID 53 (D): N 118.725 118.725 117.023 1.702 RESID 53 (D): HA 4.444 4.444 4.578 -0.134 RESID 53 (D): C 178.936 178.936 177.078 1.858 RESID 53 (D): CA 56.933 56.933 55.083 1.850 RESID 53 (D): CB 40.095 40.095 41.393 -1.298 RESID 53 (D): H 8.220 8.220 7.624 0.596 RESID 54 (A): N 122.872 122.872 121.654 1.218 RESID 54 (A): HA 4.232 4.232 4.128 0.104 RESID 54 (A): C 179.354 179.354 179.166 0.188 RESID 54 (A): CA 54.341 54.341 54.290 0.051 RESID 54 (A): CB 18.605 18.605 19.245 -0.640 RESID 54 (A): H 8.037 8.037 7.534 0.503 RESID 55 (Q): N 115.052 115.052 116.338 -1.286 RESID 55 (Q): HA 4.378 4.378 4.315 0.063 RESID 55 (Q): C 174.116 174.116 175.126 -1.010 RESID 55 (Q): CA 54.954 54.954 55.034 -0.080 RESID 55 (Q): CB 28.224 28.224 29.261 -1.037 RESID 55 (Q): H 7.512 7.512 7.766 -0.254 RESID 56 (A): N 124.556 124.556 124.063 0.493 RESID 56 (A): HA 4.348 4.348 4.350 -0.002 RESID 56 (A): CA 51.037 51.037 51.017 0.020 RESID 56 (A): CB 17.979 17.979 18.586 -0.607 RESID 56 (A): H 7.100 7.100 7.707 -0.607 RESID 57 (P): HA 4.412 4.412 4.503 -0.091 RESID 57 (P): C 176.151 176.151 176.832 -0.681 RESID 57 (P): CA 63.283 63.283 62.360 0.923 RESID 57 (P): CB 31.993 31.993 32.218 -0.225 N HA C CA CB H RESID 3 (N): 1.753 -0.068 0.155 -0.152 -0.765 -0.142 RESID 4 (K): 1.832 -0.078 -0.363 0.618 -0.042 0.400 RESID 5 (F): 0.300 ----- 0.288 1.596 3.588 0.462 RESID 6 (N): 0.591 0.227 -0.662 -1.442 -0.034 0.919 RESID 7 (K): 0.217 -0.170 -0.309 -0.583 -0.165 -0.163 RESID 8 (E): 1.757 0.120 1.083 0.122 -0.016 -0.451 RESID 9 (Q): 3.735 -0.025 -0.957 0.090 0.352 -0.288 RESID 10 (Q): -0.296 -0.775 -1.429 -0.312 0.209 0.165 RESID 11 (N): -2.372 -0.223 0.259 0.031 0.273 -0.122 RESID 12 (A): -1.836 -0.037 -1.547 0.438 -0.107 0.015 RESID 13 (F): -1.401 -0.392 -1.479 0.009 -0.036 0.444 RESID 14 (Y): -1.115 -0.060 0.643 -1.581 -0.806 0.316 RESID 15 (E): -0.420 0.147 1.062 1.313 0.479 -0.171 RESID 16 (I): 1.242 -0.412 0.331 1.413 -0.651 0.890 RESID 17 (L): -2.053 -0.416 -1.547 0.305 0.144 0.084 RESID 18 (H): -5.124 0.167 -0.611 -1.328 0.476 -0.923 RESID 19 (L): 1.563 0.111 ----- -0.360 -1.088 -0.444 RESID 20 (P): ----- -0.002 0.408 0.008 0.325 ----- RESID 21 (N): -2.616 0.489 0.808 -1.419 0.318 0.699 RESID 22 (L): -4.421 0.061 1.899 -0.317 -0.805 -1.515 RESID 23 (N): -1.842 0.150 -0.837 -0.820 -0.811 0.294 RESID 24 (E): -1.450 -0.185 -0.616 -0.049 0.326 -0.213 RESID 25 (E): -0.255 -0.062 1.154 0.496 0.312 -0.576 RESID 26 (Q): 0.725 -0.197 -0.205 -0.331 0.266 0.221 RESID 27 (R): -1.383 -0.366 -0.312 0.467 -0.568 0.079 RESID 28 (N): -0.885 -0.127 -0.112 -0.076 -0.688 0.036 RESID 29 (A): -0.362 -0.011 1.573 0.653 -0.515 0.427 RESID 30 (F): -1.271 0.127 -0.055 1.104 0.625 0.526 RESID 31 (I): 0.386 0.149 -1.082 0.432 -0.435 -0.243 RESID 32 (Q): -0.288 -0.192 -0.603 -0.692 -0.723 0.314 RESID 33 (S): -0.745 -0.083 -1.398 1.940 1.018 0.282 RESID 34 (L): 0.246 -0.287 -0.497 0.084 1.036 0.150 RESID 35 (K): -3.518 -0.389 -0.566 -1.686 -0.135 0.356 RESID 36 (D): -1.185 0.028 1.121 0.655 -1.052 0.115 RESID 37 (D): -2.045 0.005 ----- -0.156 -1.442 0.118 RESID 38 (P): ----- 0.037 0.947 -0.094 -0.110 ----- RESID 39 (S): 1.427 -0.063 0.263 0.436 0.793 -0.215 RESID 40 (Q): -0.390 0.147 -1.168 -0.854 0.465 -0.068 RESID 41 (S): -1.073 -0.272 -1.170 2.535 1.010 -0.030 RESID 42 (A): -0.488 -0.071 2.148 1.346 -1.171 0.872 RESID 43 (N): 0.208 0.006 0.159 -0.649 -0.083 0.491 RESID 44 (L): 1.555 -0.164 -1.024 -0.131 0.548 0.216 RESID 45 (L): -0.652 0.090 -0.654 0.165 0.226 0.746 RESID 46 (A): -0.983 0.111 1.283 0.228 -0.096 -0.168 RESID 47 (E): 1.314 -0.090 0.079 0.270 -0.307 -0.268 RESID 48 (A): 1.385 -0.218 0.493 1.109 -0.501 0.761 RESID 49 (K): -0.339 -0.185 0.067 0.786 -0.245 0.092 RESID 50 (K): 0.653 0.013 0.962 0.642 -0.083 -0.039 RESID 51 (L): 2.510 -0.068 -0.001 0.629 0.319 0.465 RESID 52 (N): -0.031 -0.434 1.305 1.747 3.250 0.214 RESID 53 (D): 1.702 -0.134 1.858 1.850 -1.298 0.596 RESID 54 (A): 1.218 0.104 0.188 0.051 -0.640 0.503 RESID 55 (Q): -1.286 0.063 -1.010 -0.080 -1.037 -0.254 RESID 56 (A): 0.493 -0.002 ----- 0.020 -0.607 -0.607 RESID 57 (P): ----- -0.091 -0.681 0.923 -0.225 ----- DATA CS_STAT_INFO N RMS: 1.687 ppm Count: 53 Average Difference: 0.292 +/- 1.677 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 54 Average Difference: 0.074 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 53 Average Difference: -0.011 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 56 Average Difference: -0.214 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 56 Average Difference: 0.040 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 53 Average Difference: -0.105 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 119.881 5.476 RESID 2 (D): C 175.535 175.535 175.065 0.470 RESID 2 (D): CA 54.307 54.307 53.497 0.810 RESID 2 (D): CB 41.470 41.470 41.207 0.263 RESID 2 (D): H 8.762 8.762 8.559 0.203 RESID 3 (N): N 120.441 120.441 117.480 2.961 RESID 3 (N): HA 4.700 4.700 4.600 0.100 RESID 3 (N): C 175.246 175.246 175.611 -0.365 RESID 3 (N): CA 53.289 53.289 53.177 0.112 RESID 3 (N): CB 39.086 39.086 38.297 0.789 RESID 3 (N): H 8.548 8.548 8.291 0.257 RESID 4 (K): N 121.461 121.461 119.856 1.605 RESID 4 (K): HA 4.215 4.215 4.274 -0.059 RESID 4 (K): C 176.404 176.404 174.780 1.624 RESID 4 (K): CA 56.853 56.853 56.161 0.692 RESID 4 (K): CB 32.780 32.780 32.788 -0.009 RESID 4 (K): H 8.337 8.337 8.251 0.086 RESID 5 (F): N 119.538 119.538 118.215 1.323 RESID 5 (F): C 175.433 175.433 174.080 1.353 RESID 5 (F): CA 57.792 57.792 56.172 1.619 RESID 5 (F): CB 40.067 40.067 38.536 1.531 RESID 5 (F): H 8.277 8.277 7.635 0.642 RESID 6 (N): N 121.168 121.168 122.015 -0.847 RESID 6 (N): HA 4.817 4.817 4.850 -0.033 RESID 6 (N): C 175.884 175.884 176.906 -1.022 RESID 6 (N): CA 52.785 52.785 53.272 -0.487 RESID 6 (N): CB 39.371 39.371 39.283 0.087 RESID 6 (N): H 8.443 8.443 8.095 0.348 RESID 7 (K): N 121.688 121.688 121.283 0.405 RESID 7 (K): HA 3.945 3.945 4.123 -0.178 RESID 7 (K): C 178.196 178.196 178.414 -0.218 RESID 7 (K): CA 58.901 58.901 59.383 -0.482 RESID 7 (K): CB 32.125 32.125 32.351 -0.226 RESID 7 (K): H 8.460 8.460 8.604 -0.144 RESID 8 (E): N 119.926 119.926 118.477 1.449 RESID 8 (E): HA 4.081 4.081 4.094 -0.013 RESID 8 (E): C 179.894 179.894 179.148 0.746 RESID 8 (E): CA 59.839 59.839 59.698 0.141 RESID 8 (E): CB 28.941 28.941 29.072 -0.131 RESID 8 (E): H 8.386 8.386 8.821 -0.435 RESID 9 (Q): N 121.401 121.401 117.407 3.994 RESID 9 (Q): HA 4.097 4.097 4.148 -0.051 RESID 9 (Q): C 177.324 177.324 178.195 -0.871 RESID 9 (Q): CA 59.383 59.383 58.883 0.499 RESID 9 (Q): CB 28.869 28.869 28.522 0.347 RESID 9 (Q): H 8.307 8.307 8.639 -0.332 RESID 10 (Q): N 120.060 120.060 120.083 -0.023 RESID 10 (Q): HA 3.222 3.222 4.021 -0.799 RESID 10 (Q): C 176.888 176.888 178.367 -1.479 RESID 10 (Q): CA 58.949 58.949 58.828 0.121 RESID 10 (Q): CB 28.841 28.841 28.593 0.248 RESID 10 (Q): H 8.040 8.040 7.864 0.176 RESID 11 (N): N 116.214 116.214 118.733 -2.519 RESID 11 (N): HA 4.350 4.350 4.621 -0.271 RESID 11 (N): C 177.828 177.828 177.307 0.521 RESID 11 (N): CA 56.257 56.257 55.896 0.361 RESID 11 (N): CB 38.210 38.210 38.155 0.055 RESID 11 (N): H 8.366 8.366 8.407 -0.041 RESID 12 (A): N 121.429 121.429 123.519 -2.090 RESID 12 (A): HA 4.009 4.009 4.036 -0.027 RESID 12 (A): C 177.850 177.850 179.096 -1.246 RESID 12 (A): CA 55.293 55.293 55.191 0.102 RESID 12 (A): CB 18.321 18.321 18.502 -0.181 RESID 12 (A): H 7.915 7.915 8.051 -0.136 RESID 13 (F): N 118.052 118.052 120.007 -1.955 RESID 13 (F): HA 3.573 3.573 3.993 -0.420 RESID 13 (F): C 175.832 175.832 177.265 -1.433 RESID 13 (F): CA 61.855 61.855 62.228 -0.373 RESID 13 (F): CB 38.917 38.917 39.046 -0.129 RESID 13 (F): H 8.097 8.097 7.734 0.363 RESID 14 (Y): N 116.000 116.000 117.203 -1.203 RESID 14 (Y): HA 3.985 3.985 4.134 -0.149 RESID 14 (Y): C 178.860 178.860 178.373 0.487 RESID 14 (Y): CA 59.795 59.795 60.581 -0.786 RESID 14 (Y): CB 36.980 36.980 37.804 -0.824 RESID 14 (Y): H 8.040 8.040 7.672 0.368 RESID 15 (E): N 118.737 118.737 118.905 -0.168 RESID 15 (E): HA 3.971 3.971 3.924 0.047 RESID 15 (E): C 180.184 180.184 179.378 0.806 RESID 15 (E): CA 60.607 60.607 59.204 1.403 RESID 15 (E): CB 29.722 29.722 29.012 0.710 RESID 15 (E): H 8.244 8.244 8.426 -0.182 RESID 16 (I): N 119.695 119.695 119.688 0.007 RESID 16 (I): HA 3.353 3.353 3.680 -0.327 RESID 16 (I): C 177.760 177.760 177.537 0.223 RESID 16 (I): CA 65.654 65.654 64.585 1.069 RESID 16 (I): CB 37.403 37.403 37.811 -0.408 RESID 16 (I): H 8.336 8.336 7.792 0.544 RESID 17 (L): N 117.709 117.709 120.047 -2.338 RESID 17 (L): HA 3.553 3.553 3.858 -0.305 RESID 17 (L): C 176.565 176.565 178.417 -1.852 RESID 17 (L): CA 57.559 57.559 57.461 0.098 RESID 17 (L): CB 41.838 41.838 41.126 0.712 RESID 17 (L): H 7.738 7.738 7.592 0.146 RESID 18 (H): N 110.934 110.934 114.557 -3.623 RESID 18 (H): HA 4.497 4.497 4.340 0.157 RESID 18 (H): C 175.243 175.243 176.221 -0.978 RESID 18 (H): CA 56.056 56.056 57.075 -1.019 RESID 18 (H): CB 30.648 30.648 30.376 0.272 RESID 18 (H): H 7.150 7.150 8.259 -1.109 RESID 19 (L): N 123.586 123.586 122.165 1.421 RESID 19 (L): HA 4.418 4.418 4.256 0.162 RESID 19 (L): CA 53.476 53.476 54.054 -0.578 RESID 19 (L): CB 40.322 40.322 41.363 -1.041 RESID 19 (L): H 7.249 7.249 7.615 -0.366 RESID 20 (P): HA 4.431 4.431 4.438 -0.007 RESID 20 (P): C 178.092 178.092 177.914 0.178 RESID 20 (P): CA 64.897 64.897 64.868 0.030 RESID 20 (P): CB 32.572 32.572 32.188 0.384 RESID 21 (N): N 113.952 113.952 116.963 -3.011 RESID 21 (N): HA 5.009 5.009 4.486 0.523 RESID 21 (N): C 176.397 176.397 175.783 0.614 RESID 21 (N): CA 52.629 52.629 54.083 -1.454 RESID 21 (N): CB 38.810 38.810 38.425 0.385 RESID 21 (N): H 8.871 8.871 8.184 0.687 RESID 22 (L): N 117.526 117.526 122.346 -4.820 RESID 22 (L): HA 4.401 4.401 4.341 0.060 RESID 22 (L): C 176.879 176.879 174.950 1.929 RESID 22 (L): CA 54.457 54.457 55.127 -0.670 RESID 22 (L): CB 42.520 42.520 43.336 -0.816 RESID 22 (L): H 6.563 6.563 8.259 -1.696 RESID 23 (N): N 120.219 120.219 122.551 -2.332 RESID 23 (N): HA 4.868 4.868 4.716 0.152 RESID 23 (N): C 175.507 175.507 176.593 -1.086 RESID 23 (N): CA 51.416 51.416 51.948 -0.532 RESID 23 (N): CB 38.712 38.712 39.285 -0.573 RESID 23 (N): H 8.612 8.612 8.245 0.367 RESID 24 (E): N 118.801 118.801 119.820 -1.019 RESID 24 (E): HA 3.874 3.874 3.932 -0.058 RESID 24 (E): C 177.799 177.799 178.477 -0.678 RESID 24 (E): CA 60.191 60.191 60.213 -0.022 RESID 24 (E): CB 29.365 29.365 29.341 0.024 RESID 24 (E): H 8.735 8.735 8.906 -0.171 RESID 25 (E): N 119.198 119.198 119.345 -0.147 RESID 25 (E): HA 3.978 3.978 4.009 -0.031 RESID 25 (E): C 180.078 180.078 179.197 0.881 RESID 25 (E): CA 59.891 59.891 59.471 0.420 RESID 25 (E): CB 29.131 29.131 29.263 -0.132 RESID 25 (E): H 8.229 8.229 8.526 -0.297 RESID 26 (Q): N 119.646 119.646 118.279 1.367 RESID 26 (Q): HA 3.940 3.940 4.055 -0.115 RESID 26 (Q): C 178.154 178.154 178.469 -0.315 RESID 26 (Q): CA 57.893 57.893 58.624 -0.731 RESID 26 (Q): CB 28.902 28.902 28.884 0.018 RESID 26 (Q): H 8.425 8.425 8.707 -0.282 RESID 27 (R): N 119.454 119.454 120.260 -0.806 RESID 27 (R): HA 3.786 3.786 4.145 -0.359 RESID 27 (R): C 177.863 177.863 178.533 -0.670 RESID 27 (R): CA 60.630 60.630 59.660 0.970 RESID 27 (R): CB 29.644 29.644 30.052 -0.408 RESID 27 (R): H 8.548 8.548 8.393 0.155 RESID 28 (N): N 116.833 116.833 117.603 -0.770 RESID 28 (N): HA 4.332 4.332 4.522 -0.190 RESID 28 (N): C 177.234 177.234 177.226 0.008 RESID 28 (N): CA 56.038 56.038 55.952 0.086 RESID 28 (N): CB 37.685 37.685 38.419 -0.734 RESID 28 (N): H 8.569 8.569 8.365 0.204 RESID 29 (A): N 122.687 122.687 123.628 -0.941 RESID 29 (A): HA 4.054 4.054 4.041 0.013 RESID 29 (A): C 181.045 181.045 179.400 1.645 RESID 29 (A): CA 55.250 55.250 54.631 0.619 RESID 29 (A): CB 17.820 17.820 18.243 -0.423 RESID 29 (A): H 7.793 7.793 7.601 0.192 RESID 30 (F): N 116.979 116.979 117.565 -0.586 RESID 30 (F): HA 4.378 4.378 4.216 0.162 RESID 30 (F): C 177.887 177.887 178.025 -0.138 RESID 30 (F): CA 62.619 62.619 62.084 0.534 RESID 30 (F): CB 39.459 39.459 38.750 0.709 RESID 30 (F): H 8.017 8.017 7.740 0.277 RESID 31 (I): N 119.553 119.553 119.137 0.416 RESID 31 (I): HA 3.778 3.778 3.682 0.096 RESID 31 (I): C 177.084 177.084 178.210 -1.126 RESID 31 (I): CA 65.645 65.645 65.149 0.496 RESID 31 (I): CB 37.115 37.115 37.565 -0.450 RESID 31 (I): H 8.372 8.372 8.374 -0.002 RESID 32 (Q): N 119.108 119.108 120.049 -0.941 RESID 32 (Q): HA 3.806 3.806 4.035 -0.229 RESID 32 (Q): C 177.836 177.836 178.587 -0.751 RESID 32 (Q): CA 58.768 58.768 59.545 -0.777 RESID 32 (Q): CB 27.978 27.978 28.796 -0.818 RESID 32 (Q): H 8.389 8.389 8.125 0.264 RESID 33 (S): N 114.437 114.437 116.512 -2.075 RESID 33 (S): HA 4.212 4.212 4.199 0.013 RESID 33 (S): C 175.469 175.469 176.736 -1.267 RESID 33 (S): CA 62.403 62.403 62.102 0.301 RESID 33 (S): CB 63.794 63.794 63.036 0.758 RESID 33 (S): H 8.078 8.078 7.988 0.090 RESID 34 (L): N 122.967 122.967 123.104 -0.137 RESID 34 (L): HA 3.910 3.910 4.092 -0.182 RESID 34 (L): C 177.506 177.506 178.098 -0.592 RESID 34 (L): CA 57.428 57.428 57.620 -0.192 RESID 34 (L): CB 42.812 42.812 42.177 0.635 RESID 34 (L): H 8.495 8.495 8.505 -0.010 RESID 35 (K): N 115.859 115.859 117.930 -2.071 RESID 35 (K): HA 3.813 3.813 4.212 -0.399 RESID 35 (K): C 177.628 177.628 178.132 -0.504 RESID 35 (K): CA 56.877 56.877 58.376 -1.499 RESID 35 (K): CB 32.019 32.019 32.105 -0.085 RESID 35 (K): H 7.815 7.815 7.585 0.230 RESID 36 (D): N 116.741 116.741 117.721 -0.980 RESID 36 (D): HA 4.514 4.514 4.583 -0.069 RESID 36 (D): C 177.324 177.324 175.850 1.474 RESID 36 (D): CA 56.686 56.686 55.380 1.306 RESID 36 (D): CB 40.671 40.671 42.106 -1.435 RESID 36 (D): H 7.943 7.943 7.669 0.274 RESID 37 (D): N 116.686 116.686 117.531 -0.845 RESID 37 (D): HA 5.041 5.041 4.922 0.119 RESID 37 (D): CA 51.946 51.946 52.053 -0.107 RESID 37 (D): CB 40.523 40.523 41.894 -1.371 RESID 37 (D): H 8.125 8.125 7.941 0.184 RESID 38 (P): HA 4.583 4.583 4.563 0.020 RESID 38 (P): C 179.200 179.200 177.934 1.266 RESID 38 (P): CA 64.537 64.537 64.344 0.193 RESID 38 (P): CB 31.886 31.886 32.243 -0.357 RESID 39 (S): N 114.963 114.963 113.825 1.138 RESID 39 (S): HA 4.178 4.178 4.263 -0.085 RESID 39 (S): C 176.151 176.151 176.511 -0.360 RESID 39 (S): CA 61.197 61.197 60.444 0.753 RESID 39 (S): CB 62.729 62.729 62.680 0.049 RESID 39 (S): H 8.315 8.315 7.892 0.423 RESID 40 (Q): N 120.058 120.058 119.796 0.262 RESID 40 (Q): HA 4.660 4.660 4.477 0.183 RESID 40 (Q): C 176.192 176.192 177.240 -1.048 RESID 40 (Q): CA 54.981 54.981 55.561 -0.580 RESID 40 (Q): CB 28.168 28.168 28.122 0.046 RESID 40 (Q): H 7.820 7.820 7.873 -0.053 RESID 41 (S): N 115.553 115.553 116.744 -1.191 RESID 41 (S): HA 3.845 3.845 4.099 -0.254 RESID 41 (S): C 174.181 174.181 175.614 -1.433 RESID 41 (S): CA 63.957 63.957 61.938 2.019 RESID 41 (S): CB 63.191 63.191 62.345 0.846 RESID 41 (S): H 7.666 7.666 7.730 -0.064 RESID 42 (A): N 122.360 122.360 122.752 -0.392 RESID 42 (A): HA 4.123 4.123 4.219 -0.096 RESID 42 (A): C 180.996 180.996 178.939 2.057 RESID 42 (A): CA 55.563 55.563 54.060 1.503 RESID 42 (A): CB 18.056 18.056 19.115 -1.059 RESID 42 (A): H 8.556 8.556 7.915 0.641 RESID 43 (N): N 118.974 118.974 118.871 0.103 RESID 43 (N): HA 4.519 4.519 4.560 -0.041 RESID 43 (N): C 177.972 177.972 177.761 0.211 RESID 43 (N): CA 55.854 55.854 56.393 -0.539 RESID 43 (N): CB 38.149 38.149 38.411 -0.262 RESID 43 (N): H 7.950 7.950 7.643 0.307 RESID 44 (L): N 122.070 122.070 120.649 1.421 RESID 44 (L): HA 4.189 4.189 4.419 -0.230 RESID 44 (L): C 178.332 178.332 179.439 -1.107 RESID 44 (L): CA 57.834 57.834 57.993 -0.160 RESID 44 (L): CB 42.351 42.351 41.819 0.533 RESID 44 (L): H 8.789 8.789 8.658 0.131 RESID 45 (L): N 118.621 118.621 119.396 -0.775 RESID 45 (L): HA 3.805 3.805 3.775 0.030 RESID 45 (L): C 177.832 177.832 178.483 -0.651 RESID 45 (L): CA 57.885 57.885 57.693 0.192 RESID 45 (L): CB 41.806 41.806 41.578 0.229 RESID 45 (L): H 8.283 8.283 7.547 0.736 RESID 46 (A): N 119.525 119.525 120.736 -1.211 RESID 46 (A): HA 4.010 4.010 3.885 0.125 RESID 46 (A): C 181.250 181.250 179.896 1.354 RESID 46 (A): CA 55.296 55.296 55.171 0.125 RESID 46 (A): CB 17.951 17.951 18.031 -0.080 RESID 46 (A): H 7.640 7.640 7.714 -0.074 RESID 47 (E): N 119.572 119.572 118.401 1.171 RESID 47 (E): HA 4.030 4.030 4.084 -0.054 RESID 47 (E): C 178.895 178.895 178.977 -0.082 RESID 47 (E): CA 59.166 59.166 59.016 0.150 RESID 47 (E): CB 29.538 29.538 29.843 -0.305 RESID 47 (E): H 8.139 8.139 8.348 -0.209 RESID 48 (A): N 123.953 123.953 122.400 1.553 RESID 48 (A): HA 3.527 3.527 3.555 -0.028 RESID 48 (A): C 179.636 179.636 179.152 0.484 RESID 48 (A): CA 55.516 55.516 54.447 1.069 RESID 48 (A): CB 17.245 17.245 17.649 -0.404 RESID 48 (A): H 8.468 8.468 7.815 0.653 RESID 49 (K): N 117.926 117.926 118.083 -0.157 RESID 49 (K): HA 3.739 3.739 3.908 -0.169 RESID 49 (K): C 178.761 178.761 179.124 -0.363 RESID 49 (K): CA 60.392 60.392 59.670 0.722 RESID 49 (K): CB 32.089 32.089 32.309 -0.220 RESID 49 (K): H 8.459 8.459 8.280 0.179 RESID 50 (K): N 120.194 120.194 118.609 1.585 RESID 50 (K): HA 4.088 4.088 4.064 0.024 RESID 50 (K): C 179.859 179.859 178.682 1.177 RESID 50 (K): CA 59.735 59.735 59.003 0.732 RESID 50 (K): CB 32.462 32.462 32.380 0.082 RESID 50 (K): H 7.702 7.702 7.833 -0.131 RESID 51 (L): N 122.126 122.126 119.756 2.370 RESID 51 (L): HA 4.127 4.127 4.250 -0.123 RESID 51 (L): C 178.123 178.123 177.846 0.277 RESID 51 (L): CA 57.597 57.597 56.472 1.125 RESID 51 (L): CB 42.352 42.352 42.270 0.083 RESID 51 (L): H 8.023 8.023 7.526 0.497 RESID 52 (N): N 116.675 116.675 117.521 -0.846 RESID 52 (N): HA 3.935 3.935 4.381 -0.446 RESID 52 (N): C 177.668 177.668 176.863 0.805 RESID 52 (N): CA 57.917 57.917 56.348 1.569 RESID 52 (N): CB 41.936 41.936 38.567 3.369 RESID 52 (N): H 8.537 8.537 8.361 0.176 RESID 53 (D): N 118.725 118.725 118.080 0.645 RESID 53 (D): HA 4.444 4.444 4.570 -0.126 RESID 53 (D): C 178.936 178.936 177.155 1.781 RESID 53 (D): CA 56.933 56.933 55.518 1.415 RESID 53 (D): CB 40.095 40.095 41.163 -1.068 RESID 53 (D): H 8.220 8.220 7.826 0.394 RESID 54 (A): N 122.872 122.872 121.510 1.362 RESID 54 (A): HA 4.232 4.232 4.244 -0.012 RESID 54 (A): C 179.354 179.354 178.915 0.439 RESID 54 (A): CA 54.341 54.341 54.086 0.255 RESID 54 (A): CB 18.605 18.605 19.038 -0.433 RESID 54 (A): H 8.037 8.037 7.642 0.395 RESID 55 (Q): N 115.052 115.052 115.728 -0.676 RESID 55 (Q): HA 4.378 4.378 4.308 0.070 RESID 55 (Q): C 174.116 174.116 175.428 -1.312 RESID 55 (Q): CA 54.954 54.954 55.126 -0.172 RESID 55 (Q): CB 28.224 28.224 29.723 -1.498 RESID 55 (Q): H 7.512 7.512 7.793 -0.281 RESID 56 (A): N 124.556 124.556 123.656 0.900 RESID 56 (A): HA 4.348 4.348 4.283 0.065 RESID 56 (A): CA 51.037 51.037 51.076 -0.039 RESID 56 (A): CB 17.979 17.979 18.516 -0.537 RESID 56 (A): H 7.100 7.100 7.373 -0.273 RESID 57 (P): HA 4.412 4.412 4.264 0.148 RESID 57 (P): C 176.151 176.151 176.613 -0.462 RESID 57 (P): CA 63.283 63.283 63.948 -0.665 RESID 57 (P): CB 31.993 31.993 31.901 0.092 N HA C CA CB H RESID 3 (N): 2.961 0.100 -0.365 0.112 0.789 0.257 RESID 4 (K): 1.605 -0.059 1.624 0.692 -0.009 0.086 RESID 5 (F): 1.323 ----- 1.353 1.619 1.531 0.642 RESID 6 (N): -0.847 -0.033 -1.022 -0.487 0.087 0.348 RESID 7 (K): 0.405 -0.178 -0.218 -0.482 -0.226 -0.144 RESID 8 (E): 1.449 -0.013 0.746 0.141 -0.131 -0.435 RESID 9 (Q): 3.994 -0.051 -0.871 0.499 0.347 -0.332 RESID 10 (Q): -0.023 -0.799 -1.479 0.121 0.248 0.176 RESID 11 (N): -2.519 -0.271 0.521 0.361 0.055 -0.041 RESID 12 (A): -2.090 -0.027 -1.246 0.102 -0.181 -0.136 RESID 13 (F): -1.955 -0.420 -1.433 -0.373 -0.129 0.363 RESID 14 (Y): -1.203 -0.149 0.487 -0.786 -0.824 0.368 RESID 15 (E): -0.168 0.047 0.806 1.403 0.710 -0.182 RESID 16 (I): 0.007 -0.327 0.223 1.069 -0.408 0.544 RESID 17 (L): -2.338 -0.305 -1.852 0.098 0.712 0.146 RESID 18 (H): -3.623 0.157 -0.978 -1.019 0.272 -1.109 RESID 19 (L): 1.421 0.162 ----- -0.578 -1.041 -0.366 RESID 20 (P): ----- -0.007 0.178 0.030 0.384 ----- RESID 21 (N): -3.011 0.523 0.614 -1.454 0.385 0.687 RESID 22 (L): -4.820 0.060 1.929 -0.670 -0.816 -1.696 RESID 23 (N): -2.332 0.152 -1.086 -0.532 -0.573 0.367 RESID 24 (E): -1.019 -0.058 -0.678 -0.022 0.024 -0.171 RESID 25 (E): -0.147 -0.031 0.881 0.420 -0.132 -0.297 RESID 26 (Q): 1.367 -0.115 -0.315 -0.731 0.018 -0.282 RESID 27 (R): -0.806 -0.359 -0.670 0.970 -0.408 0.155 RESID 28 (N): -0.770 -0.190 0.008 0.086 -0.734 0.204 RESID 29 (A): -0.941 0.013 1.645 0.619 -0.423 0.192 RESID 30 (F): -0.586 0.162 -0.138 0.534 0.709 0.277 RESID 31 (I): 0.416 0.096 -1.126 0.496 -0.450 -0.002 RESID 32 (Q): -0.941 -0.229 -0.751 -0.777 -0.818 0.264 RESID 33 (S): -2.075 0.013 -1.267 0.301 0.758 0.090 RESID 34 (L): -0.137 -0.182 -0.592 -0.192 0.635 -0.010 RESID 35 (K): -2.071 -0.399 -0.504 -1.499 -0.085 0.230 RESID 36 (D): -0.980 -0.069 1.474 1.306 -1.435 0.274 RESID 37 (D): -0.845 0.119 ----- -0.107 -1.371 0.184 RESID 38 (P): ----- 0.020 1.266 0.193 -0.357 ----- RESID 39 (S): 1.138 -0.085 -0.360 0.753 0.049 0.423 RESID 40 (Q): 0.262 0.183 -1.048 -0.580 0.046 -0.053 RESID 41 (S): -1.191 -0.254 -1.433 2.019 0.846 -0.064 RESID 42 (A): -0.392 -0.096 2.057 1.503 -1.059 0.641 RESID 43 (N): 0.103 -0.041 0.211 -0.539 -0.262 0.307 RESID 44 (L): 1.421 -0.230 -1.107 -0.160 0.533 0.131 RESID 45 (L): -0.775 0.030 -0.651 0.192 0.229 0.736 RESID 46 (A): -1.211 0.125 1.354 0.125 -0.080 -0.074 RESID 47 (E): 1.171 -0.054 -0.082 0.150 -0.305 -0.209 RESID 48 (A): 1.553 -0.028 0.484 1.069 -0.404 0.653 RESID 49 (K): -0.157 -0.169 -0.363 0.722 -0.220 0.179 RESID 50 (K): 1.585 0.024 1.177 0.732 0.082 -0.131 RESID 51 (L): 2.370 -0.123 0.277 1.125 0.083 0.497 RESID 52 (N): -0.846 -0.446 0.805 1.569 3.369 0.176 RESID 53 (D): 0.645 -0.126 1.781 1.415 -1.068 0.394 RESID 54 (A): 1.362 -0.012 0.439 0.255 -0.433 0.395 RESID 55 (Q): -0.676 0.070 -1.312 -0.172 -1.498 -0.281 RESID 56 (A): 0.900 0.065 ----- -0.039 -0.537 -0.273 RESID 57 (P): ----- 0.148 -0.462 -0.665 0.092 ----- DATA CS_STAT_INFO N RMS: 1.824 ppm Count: 53 Average Difference: 0.162 +/- 1.834 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 54 Average Difference: 0.068 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 53 Average Difference: 0.011 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 56 Average Difference: -0.210 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 56 Average Difference: 0.057 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 53 Average Difference: -0.081 +/- 0.422 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 123.025 2.332 RESID 2 (D): C 175.535 175.535 176.188 -0.653 RESID 2 (D): CA 54.307 54.307 54.348 -0.041 RESID 2 (D): CB 41.470 41.470 40.172 1.298 RESID 2 (D): H 8.762 8.762 8.633 0.129 RESID 3 (N): N 120.441 120.441 116.909 3.532 RESID 3 (N): HA 4.700 4.700 4.144 0.556 RESID 3 (N): C 175.246 175.246 175.469 -0.223 RESID 3 (N): CA 53.289 53.289 53.751 -0.462 RESID 3 (N): CB 39.086 39.086 37.871 1.215 RESID 3 (N): H 8.548 8.548 8.069 0.479 RESID 4 (K): N 121.461 121.461 118.860 2.601 RESID 4 (K): HA 4.215 4.215 4.081 0.134 RESID 4 (K): C 176.404 176.404 176.850 -0.446 RESID 4 (K): CA 56.853 56.853 56.403 0.450 RESID 4 (K): CB 32.780 32.780 31.928 0.852 RESID 4 (K): H 8.337 8.337 7.761 0.576 RESID 5 (F): N 119.538 119.538 115.680 3.858 RESID 5 (F): C 175.433 175.433 175.013 0.420 RESID 5 (F): CA 57.792 57.792 58.306 -0.514 RESID 5 (F): CB 40.067 40.067 35.693 4.374 RESID 5 (F): H 8.277 8.277 7.272 1.005 RESID 6 (N): N 121.168 121.168 120.117 1.051 RESID 6 (N): HA 4.817 4.817 4.597 0.220 RESID 6 (N): C 175.884 175.884 176.347 -0.463 RESID 6 (N): CA 52.785 52.785 53.366 -0.581 RESID 6 (N): CB 39.371 39.371 39.237 0.134 RESID 6 (N): H 8.443 8.443 8.057 0.386 RESID 7 (K): N 121.688 121.688 120.947 0.741 RESID 7 (K): HA 3.945 3.945 4.103 -0.158 RESID 7 (K): C 178.196 178.196 178.510 -0.314 RESID 7 (K): CA 58.901 58.901 59.379 -0.478 RESID 7 (K): CB 32.125 32.125 32.319 -0.194 RESID 7 (K): H 8.460 8.460 8.560 -0.100 RESID 8 (E): N 119.926 119.926 118.374 1.552 RESID 8 (E): HA 4.081 4.081 3.966 0.115 RESID 8 (E): C 179.894 179.894 178.841 1.053 RESID 8 (E): CA 59.839 59.839 59.721 0.118 RESID 8 (E): CB 28.941 28.941 29.027 -0.086 RESID 8 (E): H 8.386 8.386 8.859 -0.473 RESID 9 (Q): N 121.401 121.401 118.051 3.350 RESID 9 (Q): HA 4.097 4.097 4.090 0.007 RESID 9 (Q): C 177.324 177.324 178.252 -0.928 RESID 9 (Q): CA 59.383 59.383 59.072 0.311 RESID 9 (Q): CB 28.869 28.869 28.484 0.385 RESID 9 (Q): H 8.307 8.307 8.705 -0.398 RESID 10 (Q): N 120.060 120.060 119.761 0.299 RESID 10 (Q): HA 3.222 3.222 4.038 -0.816 RESID 10 (Q): C 176.888 176.888 178.361 -1.473 RESID 10 (Q): CA 58.949 58.949 58.992 -0.043 RESID 10 (Q): CB 28.841 28.841 28.637 0.204 RESID 10 (Q): H 8.040 8.040 7.887 0.153 RESID 11 (N): N 116.214 116.214 118.974 -2.760 RESID 11 (N): HA 4.350 4.350 4.590 -0.240 RESID 11 (N): C 177.828 177.828 177.572 0.256 RESID 11 (N): CA 56.257 56.257 56.074 0.183 RESID 11 (N): CB 38.210 38.210 38.017 0.193 RESID 11 (N): H 8.366 8.366 8.445 -0.079 RESID 12 (A): N 121.429 121.429 123.324 -1.895 RESID 12 (A): HA 4.009 4.009 4.044 -0.035 RESID 12 (A): C 177.850 177.850 179.180 -1.330 RESID 12 (A): CA 55.293 55.293 54.937 0.356 RESID 12 (A): CB 18.321 18.321 18.413 -0.092 RESID 12 (A): H 7.915 7.915 8.137 -0.222 RESID 13 (F): N 118.052 118.052 119.508 -1.456 RESID 13 (F): HA 3.573 3.573 3.948 -0.375 RESID 13 (F): C 175.832 175.832 177.217 -1.385 RESID 13 (F): CA 61.855 61.855 61.836 0.019 RESID 13 (F): CB 38.917 38.917 38.908 0.009 RESID 13 (F): H 8.097 8.097 7.530 0.567 RESID 14 (Y): N 116.000 116.000 117.729 -1.729 RESID 14 (Y): HA 3.985 3.985 3.881 0.104 RESID 14 (Y): C 178.860 178.860 178.192 0.668 RESID 14 (Y): CA 59.795 59.795 61.406 -1.611 RESID 14 (Y): CB 36.980 36.980 37.526 -0.546 RESID 14 (Y): H 8.040 8.040 7.674 0.366 RESID 15 (E): N 118.737 118.737 118.739 -0.002 RESID 15 (E): HA 3.971 3.971 3.759 0.212 RESID 15 (E): C 180.184 180.184 179.022 1.162 RESID 15 (E): CA 60.607 60.607 59.058 1.549 RESID 15 (E): CB 29.722 29.722 29.363 0.359 RESID 15 (E): H 8.244 8.244 8.130 0.114 RESID 16 (I): N 119.695 119.695 118.166 1.529 RESID 16 (I): HA 3.353 3.353 3.701 -0.348 RESID 16 (I): C 177.760 177.760 177.089 0.671 RESID 16 (I): CA 65.654 65.654 64.246 1.408 RESID 16 (I): CB 37.403 37.403 38.033 -0.630 RESID 16 (I): H 8.336 8.336 7.547 0.789 RESID 17 (L): N 117.709 117.709 118.908 -1.199 RESID 17 (L): HA 3.553 3.553 3.927 -0.374 RESID 17 (L): C 176.565 176.565 178.409 -1.844 RESID 17 (L): CA 57.559 57.559 56.754 0.805 RESID 17 (L): CB 41.838 41.838 41.500 0.338 RESID 17 (L): H 7.738 7.738 7.424 0.314 RESID 18 (H): N 110.934 110.934 116.762 -5.828 RESID 18 (H): HA 4.497 4.497 4.388 0.109 RESID 18 (H): C 175.243 175.243 175.597 -0.354 RESID 18 (H): CA 56.056 56.056 56.350 -0.294 RESID 18 (H): CB 30.648 30.648 30.356 0.292 RESID 18 (H): H 7.150 7.150 7.590 -0.440 RESID 19 (L): N 123.586 123.586 123.012 0.574 RESID 19 (L): HA 4.418 4.418 4.294 0.124 RESID 19 (L): CA 53.476 53.476 53.870 -0.394 RESID 19 (L): CB 40.322 40.322 41.603 -1.281 RESID 19 (L): H 7.249 7.249 7.718 -0.469 RESID 20 (P): HA 4.431 4.431 4.458 -0.027 RESID 20 (P): C 178.092 178.092 177.585 0.507 RESID 20 (P): CA 64.897 64.897 64.588 0.309 RESID 20 (P): CB 32.572 32.572 32.326 0.246 RESID 21 (N): N 113.952 113.952 116.545 -2.593 RESID 21 (N): HA 5.009 5.009 4.512 0.497 RESID 21 (N): C 176.397 176.397 175.749 0.648 RESID 21 (N): CA 52.629 52.629 54.018 -1.389 RESID 21 (N): CB 38.810 38.810 38.342 0.468 RESID 21 (N): H 8.871 8.871 8.060 0.811 RESID 22 (L): N 117.526 117.526 121.652 -4.126 RESID 22 (L): HA 4.401 4.401 4.298 0.103 RESID 22 (L): C 176.879 176.879 175.793 1.086 RESID 22 (L): CA 54.457 54.457 55.023 -0.565 RESID 22 (L): CB 42.520 42.520 42.917 -0.397 RESID 22 (L): H 6.563 6.563 7.980 -1.417 RESID 23 (N): N 120.219 120.219 121.412 -1.193 RESID 23 (N): HA 4.868 4.868 4.791 0.077 RESID 23 (N): C 175.507 175.507 176.419 -0.912 RESID 23 (N): CA 51.416 51.416 51.851 -0.435 RESID 23 (N): CB 38.712 38.712 39.366 -0.654 RESID 23 (N): H 8.612 8.612 8.440 0.172 RESID 24 (E): N 118.801 118.801 121.931 -3.130 RESID 24 (E): HA 3.874 3.874 3.973 -0.099 RESID 24 (E): C 177.799 177.799 178.217 -0.418 RESID 24 (E): CA 60.191 60.191 60.344 -0.153 RESID 24 (E): CB 29.365 29.365 29.373 -0.008 RESID 24 (E): H 8.735 8.735 8.995 -0.260 RESID 25 (E): N 119.198 119.198 119.121 0.077 RESID 25 (E): HA 3.978 3.978 4.033 -0.055 RESID 25 (E): C 180.078 180.078 179.173 0.905 RESID 25 (E): CA 59.891 59.891 59.395 0.496 RESID 25 (E): CB 29.131 29.131 29.117 0.014 RESID 25 (E): H 8.229 8.229 8.699 -0.470 RESID 26 (Q): N 119.646 119.646 117.915 1.731 RESID 26 (Q): HA 3.940 3.940 4.052 -0.112 RESID 26 (Q): C 178.154 178.154 178.448 -0.294 RESID 26 (Q): CA 57.893 57.893 58.248 -0.355 RESID 26 (Q): CB 28.902 28.902 28.371 0.531 RESID 26 (Q): H 8.425 8.425 7.625 0.800 RESID 27 (R): N 119.454 119.454 120.632 -1.178 RESID 27 (R): HA 3.786 3.786 4.254 -0.468 RESID 27 (R): C 177.863 177.863 178.444 -0.581 RESID 27 (R): CA 60.630 60.630 59.665 0.965 RESID 27 (R): CB 29.644 29.644 30.124 -0.480 RESID 27 (R): H 8.548 8.548 8.443 0.105 RESID 28 (N): N 116.833 116.833 117.525 -0.692 RESID 28 (N): HA 4.332 4.332 4.503 -0.171 RESID 28 (N): C 177.234 177.234 177.297 -0.063 RESID 28 (N): CA 56.038 56.038 55.915 0.123 RESID 28 (N): CB 37.685 37.685 38.416 -0.731 RESID 28 (N): H 8.569 8.569 8.363 0.206 RESID 29 (A): N 122.687 122.687 123.082 -0.395 RESID 29 (A): HA 4.054 4.054 4.041 0.013 RESID 29 (A): C 181.045 181.045 179.201 1.844 RESID 29 (A): CA 55.250 55.250 54.587 0.663 RESID 29 (A): CB 17.820 17.820 18.161 -0.341 RESID 29 (A): H 7.793 7.793 7.620 0.173 RESID 30 (F): N 116.979 116.979 118.494 -1.515 RESID 30 (F): HA 4.378 4.378 4.245 0.133 RESID 30 (F): C 177.887 177.887 177.845 0.042 RESID 30 (F): CA 62.619 62.619 61.587 1.032 RESID 30 (F): CB 39.459 39.459 38.852 0.607 RESID 30 (F): H 8.017 8.017 7.524 0.493 RESID 31 (I): N 119.553 119.553 118.915 0.638 RESID 31 (I): HA 3.778 3.778 3.628 0.150 RESID 31 (I): C 177.084 177.084 178.141 -1.057 RESID 31 (I): CA 65.645 65.645 65.344 0.301 RESID 31 (I): CB 37.115 37.115 37.492 -0.377 RESID 31 (I): H 8.372 8.372 8.537 -0.165 RESID 32 (Q): N 119.108 119.108 119.617 -0.509 RESID 32 (Q): HA 3.806 3.806 3.997 -0.191 RESID 32 (Q): C 177.836 177.836 178.516 -0.680 RESID 32 (Q): CA 58.768 58.768 59.526 -0.758 RESID 32 (Q): CB 27.978 27.978 28.655 -0.677 RESID 32 (Q): H 8.389 8.389 7.952 0.437 RESID 33 (S): N 114.437 114.437 115.273 -0.836 RESID 33 (S): HA 4.212 4.212 4.302 -0.090 RESID 33 (S): C 175.469 175.469 176.831 -1.362 RESID 33 (S): CA 62.403 62.403 60.870 1.534 RESID 33 (S): CB 63.794 63.794 63.211 0.583 RESID 33 (S): H 8.078 8.078 7.695 0.383 RESID 34 (L): N 122.967 122.967 123.758 -0.791 RESID 34 (L): HA 3.910 3.910 4.240 -0.330 RESID 34 (L): C 177.506 177.506 178.069 -0.563 RESID 34 (L): CA 57.428 57.428 57.438 -0.010 RESID 34 (L): CB 42.812 42.812 42.237 0.575 RESID 34 (L): H 8.495 8.495 8.305 0.190 RESID 35 (K): N 115.859 115.859 119.319 -3.460 RESID 35 (K): HA 3.813 3.813 4.123 -0.310 RESID 35 (K): C 177.628 177.628 178.145 -0.517 RESID 35 (K): CA 56.877 56.877 58.905 -2.028 RESID 35 (K): CB 32.019 32.019 32.269 -0.250 RESID 35 (K): H 7.815 7.815 7.757 0.058 RESID 36 (D): N 116.741 116.741 117.332 -0.591 RESID 36 (D): HA 4.514 4.514 4.603 -0.089 RESID 36 (D): C 177.324 177.324 176.681 0.643 RESID 36 (D): CA 56.686 56.686 55.903 0.783 RESID 36 (D): CB 40.671 40.671 41.907 -1.236 RESID 36 (D): H 7.943 7.943 7.673 0.270 RESID 37 (D): N 116.686 116.686 117.072 -0.386 RESID 37 (D): HA 5.041 5.041 5.051 -0.010 RESID 37 (D): CA 51.946 51.946 51.800 0.146 RESID 37 (D): CB 40.523 40.523 41.609 -1.086 RESID 37 (D): H 8.125 8.125 7.778 0.347 RESID 38 (P): HA 4.583 4.583 4.495 0.088 RESID 38 (P): C 179.200 179.200 178.408 0.792 RESID 38 (P): CA 64.537 64.537 64.342 0.195 RESID 38 (P): CB 31.886 31.886 32.091 -0.205 RESID 39 (S): N 114.963 114.963 114.135 0.828 RESID 39 (S): HA 4.178 4.178 4.257 -0.079 RESID 39 (S): C 176.151 176.151 175.903 0.248 RESID 39 (S): CA 61.197 61.197 60.991 0.206 RESID 39 (S): CB 62.729 62.729 62.685 0.044 RESID 39 (S): H 8.315 8.315 8.416 -0.101 RESID 40 (Q): N 120.058 120.058 119.431 0.627 RESID 40 (Q): HA 4.660 4.660 4.478 0.182 RESID 40 (Q): C 176.192 176.192 177.170 -0.978 RESID 40 (Q): CA 54.981 54.981 55.470 -0.489 RESID 40 (Q): CB 28.168 28.168 28.086 0.082 RESID 40 (Q): H 7.820 7.820 7.822 -0.002 RESID 41 (S): N 115.553 115.553 116.627 -1.074 RESID 41 (S): HA 3.845 3.845 4.130 -0.285 RESID 41 (S): C 174.181 174.181 175.309 -1.128 RESID 41 (S): CA 63.957 63.957 61.433 2.524 RESID 41 (S): CB 63.191 63.191 62.210 0.981 RESID 41 (S): H 7.666 7.666 7.831 -0.165 RESID 42 (A): N 122.360 122.360 122.407 -0.047 RESID 42 (A): HA 4.123 4.123 4.217 -0.094 RESID 42 (A): C 180.996 180.996 178.759 2.237 RESID 42 (A): CA 55.563 55.563 53.938 1.625 RESID 42 (A): CB 18.056 18.056 19.263 -1.207 RESID 42 (A): H 8.556 8.556 7.845 0.711 RESID 43 (N): N 118.974 118.974 118.882 0.092 RESID 43 (N): HA 4.519 4.519 4.578 -0.059 RESID 43 (N): C 177.972 177.972 177.700 0.272 RESID 43 (N): CA 55.854 55.854 56.325 -0.471 RESID 43 (N): CB 38.149 38.149 38.454 -0.305 RESID 43 (N): H 7.950 7.950 7.719 0.231 RESID 44 (L): N 122.070 122.070 120.478 1.592 RESID 44 (L): HA 4.189 4.189 4.184 0.005 RESID 44 (L): C 178.332 178.332 179.047 -0.715 RESID 44 (L): CA 57.834 57.834 58.076 -0.242 RESID 44 (L): CB 42.351 42.351 41.800 0.551 RESID 44 (L): H 8.789 8.789 8.543 0.246 RESID 45 (L): N 118.621 118.621 119.190 -0.569 RESID 45 (L): HA 3.805 3.805 3.747 0.058 RESID 45 (L): C 177.832 177.832 178.448 -0.616 RESID 45 (L): CA 57.885 57.885 57.667 0.218 RESID 45 (L): CB 41.806 41.806 41.570 0.236 RESID 45 (L): H 8.283 8.283 7.556 0.727 RESID 46 (A): N 119.525 119.525 120.781 -1.256 RESID 46 (A): HA 4.010 4.010 3.899 0.111 RESID 46 (A): C 181.250 181.250 180.107 1.143 RESID 46 (A): CA 55.296 55.296 55.282 0.014 RESID 46 (A): CB 17.951 17.951 18.046 -0.094 RESID 46 (A): H 7.640 7.640 7.713 -0.073 RESID 47 (E): N 119.572 119.572 117.727 1.845 RESID 47 (E): HA 4.030 4.030 4.175 -0.145 RESID 47 (E): C 178.895 178.895 178.918 -0.023 RESID 47 (E): CA 59.166 59.166 58.832 0.334 RESID 47 (E): CB 29.538 29.538 29.638 -0.100 RESID 47 (E): H 8.139 8.139 8.391 -0.252 RESID 48 (A): N 123.953 123.953 122.671 1.282 RESID 48 (A): HA 3.527 3.527 3.667 -0.140 RESID 48 (A): C 179.636 179.636 179.429 0.207 RESID 48 (A): CA 55.516 55.516 54.646 0.870 RESID 48 (A): CB 17.245 17.245 17.703 -0.458 RESID 48 (A): H 8.468 8.468 7.825 0.643 RESID 49 (K): N 117.926 117.926 117.824 0.102 RESID 49 (K): HA 3.739 3.739 3.951 -0.212 RESID 49 (K): C 178.761 178.761 178.663 0.098 RESID 49 (K): CA 60.392 60.392 59.414 0.978 RESID 49 (K): CB 32.089 32.089 32.361 -0.272 RESID 49 (K): H 8.459 8.459 8.336 0.123 RESID 50 (K): N 120.194 120.194 119.878 0.316 RESID 50 (K): HA 4.088 4.088 4.081 0.007 RESID 50 (K): C 179.859 179.859 178.543 1.316 RESID 50 (K): CA 59.735 59.735 59.054 0.681 RESID 50 (K): CB 32.462 32.462 32.562 -0.100 RESID 50 (K): H 7.702 7.702 7.602 0.100 RESID 51 (L): N 122.126 122.126 119.204 2.922 RESID 51 (L): HA 4.127 4.127 4.255 -0.128 RESID 51 (L): C 178.123 178.123 177.881 0.242 RESID 51 (L): CA 57.597 57.597 56.700 0.897 RESID 51 (L): CB 42.352 42.352 42.288 0.064 RESID 51 (L): H 8.023 8.023 7.694 0.329 RESID 52 (N): N 116.675 116.675 117.222 -0.547 RESID 52 (N): HA 3.935 3.935 4.404 -0.469 RESID 52 (N): C 177.668 177.668 176.750 0.918 RESID 52 (N): CA 57.917 57.917 56.198 1.719 RESID 52 (N): CB 41.936 41.936 38.559 3.377 RESID 52 (N): H 8.537 8.537 8.208 0.329 RESID 53 (D): N 118.725 118.725 117.779 0.946 RESID 53 (D): HA 4.444 4.444 4.603 -0.159 RESID 53 (D): C 178.936 178.936 176.928 2.008 RESID 53 (D): CA 56.933 56.933 55.172 1.761 RESID 53 (D): CB 40.095 40.095 41.235 -1.140 RESID 53 (D): H 8.220 8.220 7.790 0.430 RESID 54 (A): N 122.872 122.872 121.828 1.044 RESID 54 (A): HA 4.232 4.232 4.250 -0.018 RESID 54 (A): C 179.354 179.354 178.908 0.446 RESID 54 (A): CA 54.341 54.341 54.023 0.318 RESID 54 (A): CB 18.605 18.605 19.214 -0.609 RESID 54 (A): H 8.037 8.037 7.235 0.802 RESID 55 (Q): N 115.052 115.052 116.557 -1.505 RESID 55 (Q): HA 4.378 4.378 4.327 0.051 RESID 55 (Q): C 174.116 174.116 175.402 -1.286 RESID 55 (Q): CA 54.954 54.954 55.157 -0.203 RESID 55 (Q): CB 28.224 28.224 29.318 -1.094 RESID 55 (Q): H 7.512 7.512 7.911 -0.399 RESID 56 (A): N 124.556 124.556 124.070 0.486 RESID 56 (A): HA 4.348 4.348 4.305 0.043 RESID 56 (A): CA 51.037 51.037 51.022 0.015 RESID 56 (A): CB 17.979 17.979 18.448 -0.469 RESID 56 (A): H 7.100 7.100 7.368 -0.268 RESID 57 (P): HA 4.412 4.412 4.414 -0.002 RESID 57 (P): C 176.151 176.151 176.784 -0.633 RESID 57 (P): CA 63.283 63.283 62.317 0.966 RESID 57 (P): CB 31.993 31.993 32.069 -0.076 N HA C CA CB H RESID 3 (N): 3.532 0.556 -0.223 -0.462 1.215 0.479 RESID 4 (K): 2.601 0.134 -0.446 0.450 0.852 0.576 RESID 5 (F): 3.858 ----- 0.420 -0.514 4.374 1.005 RESID 6 (N): 1.051 0.220 -0.463 -0.581 0.134 0.386 RESID 7 (K): 0.741 -0.158 -0.314 -0.478 -0.194 -0.100 RESID 8 (E): 1.552 0.115 1.053 0.118 -0.086 -0.473 RESID 9 (Q): 3.350 0.007 -0.928 0.311 0.385 -0.398 RESID 10 (Q): 0.299 -0.816 -1.473 -0.043 0.204 0.153 RESID 11 (N): -2.760 -0.240 0.256 0.183 0.193 -0.079 RESID 12 (A): -1.895 -0.035 -1.330 0.356 -0.092 -0.222 RESID 13 (F): -1.456 -0.375 -1.385 0.019 0.009 0.567 RESID 14 (Y): -1.729 0.104 0.668 -1.611 -0.546 0.366 RESID 15 (E): -0.002 0.212 1.162 1.549 0.359 0.114 RESID 16 (I): 1.529 -0.348 0.671 1.408 -0.630 0.789 RESID 17 (L): -1.199 -0.374 -1.844 0.805 0.338 0.314 RESID 18 (H): -5.828 0.109 -0.354 -0.294 0.292 -0.440 RESID 19 (L): 0.574 0.124 ----- -0.394 -1.281 -0.469 RESID 20 (P): ----- -0.027 0.507 0.309 0.246 ----- RESID 21 (N): -2.593 0.497 0.648 -1.389 0.468 0.811 RESID 22 (L): -4.126 0.103 1.086 -0.565 -0.397 -1.417 RESID 23 (N): -1.193 0.077 -0.912 -0.435 -0.654 0.172 RESID 24 (E): -3.130 -0.099 -0.418 -0.153 -0.008 -0.260 RESID 25 (E): 0.077 -0.055 0.905 0.496 0.014 -0.470 RESID 26 (Q): 1.731 -0.112 -0.294 -0.355 0.531 0.800 RESID 27 (R): -1.178 -0.468 -0.581 0.965 -0.480 0.105 RESID 28 (N): -0.692 -0.171 -0.063 0.123 -0.731 0.206 RESID 29 (A): -0.395 0.013 1.844 0.663 -0.341 0.173 RESID 30 (F): -1.515 0.133 0.042 1.032 0.607 0.493 RESID 31 (I): 0.638 0.150 -1.057 0.301 -0.377 -0.165 RESID 32 (Q): -0.509 -0.191 -0.680 -0.758 -0.677 0.437 RESID 33 (S): -0.836 -0.090 -1.362 1.534 0.583 0.383 RESID 34 (L): -0.791 -0.330 -0.563 -0.010 0.575 0.190 RESID 35 (K): -3.460 -0.310 -0.517 -2.028 -0.250 0.058 RESID 36 (D): -0.591 -0.089 0.643 0.783 -1.236 0.270 RESID 37 (D): -0.386 -0.010 ----- 0.146 -1.086 0.347 RESID 38 (P): ----- 0.088 0.792 0.195 -0.205 ----- RESID 39 (S): 0.828 -0.079 0.248 0.206 0.044 -0.101 RESID 40 (Q): 0.627 0.182 -0.978 -0.489 0.082 -0.002 RESID 41 (S): -1.074 -0.285 -1.128 2.524 0.981 -0.165 RESID 42 (A): -0.047 -0.094 2.237 1.625 -1.207 0.711 RESID 43 (N): 0.092 -0.059 0.272 -0.471 -0.305 0.231 RESID 44 (L): 1.592 0.005 -0.715 -0.242 0.551 0.246 RESID 45 (L): -0.569 0.058 -0.616 0.218 0.236 0.727 RESID 46 (A): -1.256 0.111 1.143 0.014 -0.094 -0.073 RESID 47 (E): 1.845 -0.145 -0.023 0.334 -0.100 -0.252 RESID 48 (A): 1.282 -0.140 0.207 0.870 -0.458 0.643 RESID 49 (K): 0.102 -0.212 0.098 0.978 -0.272 0.123 RESID 50 (K): 0.316 0.007 1.316 0.681 -0.100 0.100 RESID 51 (L): 2.922 -0.128 0.242 0.897 0.064 0.329 RESID 52 (N): -0.547 -0.469 0.918 1.719 3.377 0.329 RESID 53 (D): 0.946 -0.159 2.008 1.761 -1.140 0.430 RESID 54 (A): 1.044 -0.018 0.446 0.318 -0.609 0.802 RESID 55 (Q): -1.505 0.051 -1.286 -0.203 -1.094 -0.399 RESID 56 (A): 0.486 0.043 ----- 0.015 -0.469 -0.268 RESID 57 (P): ----- -0.002 -0.633 0.966 -0.076 ----- DATA CS_STAT_INFO N RMS: 1.900 ppm Count: 53 Average Difference: 0.100 +/- 1.915 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 54 Average Difference: 0.055 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 53 Average Difference: 0.027 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 56 Average Difference: -0.238 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 56 Average Difference: -0.050 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 53 Average Difference: -0.155 +/- 0.439 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 120.996 4.361 RESID 2 (D): C 175.535 175.535 175.489 0.046 RESID 2 (D): CA 54.307 54.307 53.377 0.930 RESID 2 (D): CB 41.470 41.470 40.113 1.357 RESID 2 (D): H 8.762 8.762 8.133 0.629 RESID 3 (N): N 120.441 120.441 116.620 3.821 RESID 3 (N): HA 4.700 4.700 4.014 0.686 RESID 3 (N): C 175.246 175.246 174.633 0.613 RESID 3 (N): CA 53.289 53.289 54.033 -0.744 RESID 3 (N): CB 39.086 39.086 37.480 1.606 RESID 3 (N): H 8.548 8.548 7.751 0.797 RESID 4 (K): N 121.461 121.461 117.573 3.888 RESID 4 (K): HA 4.215 4.215 3.973 0.242 RESID 4 (K): C 176.404 176.404 176.579 -0.175 RESID 4 (K): CA 56.853 56.853 57.409 -0.556 RESID 4 (K): CB 32.780 32.780 32.108 0.672 RESID 4 (K): H 8.337 8.337 7.850 0.487 RESID 5 (F): N 119.538 119.538 114.557 4.981 RESID 5 (F): C 175.433 175.433 174.917 0.516 RESID 5 (F): CA 57.792 57.792 58.239 -0.447 RESID 5 (F): CB 40.067 40.067 36.145 3.922 RESID 5 (F): H 8.277 8.277 7.414 0.863 RESID 6 (N): N 121.168 121.168 119.971 1.197 RESID 6 (N): HA 4.817 4.817 4.715 0.102 RESID 6 (N): C 175.884 175.884 176.378 -0.494 RESID 6 (N): CA 52.785 52.785 52.841 -0.056 RESID 6 (N): CB 39.371 39.371 39.233 0.138 RESID 6 (N): H 8.443 8.443 8.142 0.301 RESID 7 (K): N 121.688 121.688 121.538 0.150 RESID 7 (K): HA 3.945 3.945 4.137 -0.192 RESID 7 (K): C 178.196 178.196 178.410 -0.214 RESID 7 (K): CA 58.901 58.901 59.370 -0.469 RESID 7 (K): CB 32.125 32.125 32.360 -0.235 RESID 7 (K): H 8.460 8.460 8.616 -0.156 RESID 8 (E): N 119.926 119.926 118.763 1.163 RESID 8 (E): HA 4.081 4.081 4.062 0.019 RESID 8 (E): C 179.894 179.894 179.019 0.875 RESID 8 (E): CA 59.839 59.839 59.817 0.022 RESID 8 (E): CB 28.941 28.941 29.152 -0.211 RESID 8 (E): H 8.386 8.386 8.769 -0.383 RESID 9 (Q): N 121.401 121.401 117.962 3.439 RESID 9 (Q): HA 4.097 4.097 4.076 0.021 RESID 9 (Q): C 177.324 177.324 178.344 -1.020 RESID 9 (Q): CA 59.383 59.383 59.119 0.264 RESID 9 (Q): CB 28.869 28.869 28.447 0.422 RESID 9 (Q): H 8.307 8.307 8.743 -0.436 RESID 10 (Q): N 120.060 120.060 119.462 0.598 RESID 10 (Q): HA 3.222 3.222 4.056 -0.834 RESID 10 (Q): C 176.888 176.888 178.368 -1.480 RESID 10 (Q): CA 58.949 58.949 58.886 0.063 RESID 10 (Q): CB 28.841 28.841 28.634 0.207 RESID 10 (Q): H 8.040 8.040 7.810 0.230 RESID 11 (N): N 116.214 116.214 119.082 -2.868 RESID 11 (N): HA 4.350 4.350 4.600 -0.250 RESID 11 (N): C 177.828 177.828 177.464 0.364 RESID 11 (N): CA 56.257 56.257 56.086 0.171 RESID 11 (N): CB 38.210 38.210 38.106 0.104 RESID 11 (N): H 8.366 8.366 8.444 -0.078 RESID 12 (A): N 121.429 121.429 122.683 -1.254 RESID 12 (A): HA 4.009 4.009 4.018 -0.009 RESID 12 (A): C 177.850 177.850 179.066 -1.216 RESID 12 (A): CA 55.293 55.293 55.038 0.255 RESID 12 (A): CB 18.321 18.321 18.425 -0.104 RESID 12 (A): H 7.915 7.915 8.359 -0.444 RESID 13 (F): N 118.052 118.052 120.390 -2.338 RESID 13 (F): HA 3.573 3.573 3.951 -0.378 RESID 13 (F): C 175.832 175.832 177.057 -1.225 RESID 13 (F): CA 61.855 61.855 62.066 -0.211 RESID 13 (F): CB 38.917 38.917 38.964 -0.047 RESID 13 (F): H 8.097 8.097 7.380 0.717 RESID 14 (Y): N 116.000 116.000 117.481 -1.481 RESID 14 (Y): HA 3.985 3.985 3.874 0.111 RESID 14 (Y): C 178.860 178.860 178.187 0.673 RESID 14 (Y): CA 59.795 59.795 61.333 -1.538 RESID 14 (Y): CB 36.980 36.980 37.500 -0.520 RESID 14 (Y): H 8.040 8.040 7.787 0.253 RESID 15 (E): N 118.737 118.737 118.263 0.474 RESID 15 (E): HA 3.971 3.971 3.784 0.187 RESID 15 (E): C 180.184 180.184 179.198 0.986 RESID 15 (E): CA 60.607 60.607 58.853 1.754 RESID 15 (E): CB 29.722 29.722 28.815 0.907 RESID 15 (E): H 8.244 8.244 8.238 0.006 RESID 16 (I): N 119.695 119.695 118.538 1.157 RESID 16 (I): HA 3.353 3.353 3.691 -0.338 RESID 16 (I): C 177.760 177.760 177.495 0.265 RESID 16 (I): CA 65.654 65.654 64.376 1.278 RESID 16 (I): CB 37.403 37.403 37.881 -0.478 RESID 16 (I): H 8.336 8.336 7.387 0.949 RESID 17 (L): N 117.709 117.709 118.854 -1.145 RESID 17 (L): HA 3.553 3.553 3.863 -0.310 RESID 17 (L): C 176.565 176.565 177.927 -1.362 RESID 17 (L): CA 57.559 57.559 57.147 0.412 RESID 17 (L): CB 41.838 41.838 41.541 0.298 RESID 17 (L): H 7.738 7.738 7.194 0.544 RESID 18 (H): N 110.934 110.934 115.833 -4.899 RESID 18 (H): HA 4.497 4.497 4.306 0.191 RESID 18 (H): C 175.243 175.243 175.957 -0.714 RESID 18 (H): CA 56.056 56.056 56.633 -0.577 RESID 18 (H): CB 30.648 30.648 30.148 0.500 RESID 18 (H): H 7.150 7.150 7.739 -0.589 RESID 19 (L): N 123.586 123.586 122.439 1.147 RESID 19 (L): HA 4.418 4.418 4.274 0.144 RESID 19 (L): CA 53.476 53.476 53.789 -0.313 RESID 19 (L): CB 40.322 40.322 41.344 -1.022 RESID 19 (L): H 7.249 7.249 7.643 -0.394 RESID 20 (P): HA 4.431 4.431 4.424 0.007 RESID 20 (P): C 178.092 178.092 177.713 0.379 RESID 20 (P): CA 64.897 64.897 64.925 -0.028 RESID 20 (P): CB 32.572 32.572 32.229 0.343 RESID 21 (N): N 113.952 113.952 116.459 -2.507 RESID 21 (N): HA 5.009 5.009 4.512 0.497 RESID 21 (N): C 176.397 176.397 175.707 0.690 RESID 21 (N): CA 52.629 52.629 54.037 -1.408 RESID 21 (N): CB 38.810 38.810 38.434 0.376 RESID 21 (N): H 8.871 8.871 8.168 0.703 RESID 22 (L): N 117.526 117.526 122.092 -4.566 RESID 22 (L): HA 4.401 4.401 4.276 0.125 RESID 22 (L): C 176.879 176.879 175.857 1.022 RESID 22 (L): CA 54.457 54.457 55.171 -0.714 RESID 22 (L): CB 42.520 42.520 42.912 -0.392 RESID 22 (L): H 6.563 6.563 8.145 -1.582 RESID 23 (N): N 120.219 120.219 124.432 -4.213 RESID 23 (N): HA 4.868 4.868 4.830 0.038 RESID 23 (N): C 175.507 175.507 176.178 -0.671 RESID 23 (N): CA 51.416 51.416 51.359 0.057 RESID 23 (N): CB 38.712 38.712 39.244 -0.532 RESID 23 (N): H 8.612 8.612 8.213 0.399 RESID 24 (E): N 118.801 118.801 119.685 -0.884 RESID 24 (E): HA 3.874 3.874 3.904 -0.030 RESID 24 (E): C 177.799 177.799 178.234 -0.435 RESID 24 (E): CA 60.191 60.191 60.273 -0.082 RESID 24 (E): CB 29.365 29.365 29.290 0.075 RESID 24 (E): H 8.735 8.735 8.945 -0.210 RESID 25 (E): N 119.198 119.198 118.760 0.438 RESID 25 (E): HA 3.978 3.978 4.047 -0.069 RESID 25 (E): C 180.078 180.078 179.295 0.783 RESID 25 (E): CA 59.891 59.891 59.455 0.436 RESID 25 (E): CB 29.131 29.131 28.874 0.257 RESID 25 (E): H 8.229 8.229 8.592 -0.363 RESID 26 (Q): N 119.646 119.646 118.680 0.966 RESID 26 (Q): HA 3.940 3.940 4.050 -0.110 RESID 26 (Q): C 178.154 178.154 178.507 -0.353 RESID 26 (Q): CA 57.893 57.893 58.653 -0.760 RESID 26 (Q): CB 28.902 28.902 28.917 -0.015 RESID 26 (Q): H 8.425 8.425 8.583 -0.158 RESID 27 (R): N 119.454 119.454 120.161 -0.707 RESID 27 (R): HA 3.786 3.786 4.148 -0.362 RESID 27 (R): C 177.863 177.863 178.507 -0.644 RESID 27 (R): CA 60.630 60.630 59.572 1.058 RESID 27 (R): CB 29.644 29.644 30.041 -0.397 RESID 27 (R): H 8.548 8.548 8.392 0.156 RESID 28 (N): N 116.833 116.833 117.528 -0.695 RESID 28 (N): HA 4.332 4.332 4.521 -0.189 RESID 28 (N): C 177.234 177.234 177.239 -0.005 RESID 28 (N): CA 56.038 56.038 55.924 0.114 RESID 28 (N): CB 37.685 37.685 38.446 -0.760 RESID 28 (N): H 8.569 8.569 8.455 0.114 RESID 29 (A): N 122.687 122.687 123.695 -1.008 RESID 29 (A): HA 4.054 4.054 4.013 0.041 RESID 29 (A): C 181.045 181.045 179.245 1.800 RESID 29 (A): CA 55.250 55.250 54.810 0.439 RESID 29 (A): CB 17.820 17.820 18.152 -0.333 RESID 29 (A): H 7.793 7.793 7.646 0.147 RESID 30 (F): N 116.979 116.979 118.090 -1.111 RESID 30 (F): HA 4.378 4.378 4.199 0.179 RESID 30 (F): C 177.887 177.887 177.990 -0.103 RESID 30 (F): CA 62.619 62.619 61.913 0.706 RESID 30 (F): CB 39.459 39.459 38.758 0.701 RESID 30 (F): H 8.017 8.017 7.689 0.328 RESID 31 (I): N 119.553 119.553 118.999 0.554 RESID 31 (I): HA 3.778 3.778 3.546 0.232 RESID 31 (I): C 177.084 177.084 177.936 -0.852 RESID 31 (I): CA 65.645 65.645 65.418 0.227 RESID 31 (I): CB 37.115 37.115 37.562 -0.447 RESID 31 (I): H 8.372 8.372 8.391 -0.019 RESID 32 (Q): N 119.108 119.108 119.801 -0.693 RESID 32 (Q): HA 3.806 3.806 4.006 -0.200 RESID 32 (Q): C 177.836 177.836 178.593 -0.757 RESID 32 (Q): CA 58.768 58.768 59.516 -0.748 RESID 32 (Q): CB 27.978 27.978 28.721 -0.743 RESID 32 (Q): H 8.389 8.389 8.040 0.349 RESID 33 (S): N 114.437 114.437 115.493 -1.056 RESID 33 (S): HA 4.212 4.212 4.265 -0.053 RESID 33 (S): C 175.469 175.469 176.644 -1.175 RESID 33 (S): CA 62.403 62.403 61.397 1.006 RESID 33 (S): CB 63.794 63.794 63.202 0.592 RESID 33 (S): H 8.078 8.078 7.993 0.085 RESID 34 (L): N 122.967 122.967 123.455 -0.488 RESID 34 (L): HA 3.910 3.910 4.210 -0.300 RESID 34 (L): C 177.506 177.506 177.900 -0.394 RESID 34 (L): CA 57.428 57.428 57.233 0.195 RESID 34 (L): CB 42.812 42.812 42.209 0.603 RESID 34 (L): H 8.495 8.495 8.267 0.228 RESID 35 (K): N 115.859 115.859 118.368 -2.509 RESID 35 (K): HA 3.813 3.813 4.229 -0.416 RESID 35 (K): C 177.628 177.628 178.085 -0.457 RESID 35 (K): CA 56.877 56.877 58.574 -1.697 RESID 35 (K): CB 32.019 32.019 32.196 -0.177 RESID 35 (K): H 7.815 7.815 7.655 0.160 RESID 36 (D): N 116.741 116.741 117.693 -0.952 RESID 36 (D): HA 4.514 4.514 4.580 -0.066 RESID 36 (D): C 177.324 177.324 175.903 1.421 RESID 36 (D): CA 56.686 56.686 55.620 1.066 RESID 36 (D): CB 40.671 40.671 42.037 -1.366 RESID 36 (D): H 7.943 7.943 7.838 0.105 RESID 37 (D): N 116.686 116.686 118.522 -1.836 RESID 37 (D): HA 5.041 5.041 5.108 -0.067 RESID 37 (D): CA 51.946 51.946 52.234 -0.289 RESID 37 (D): CB 40.523 40.523 42.480 -1.957 RESID 37 (D): H 8.125 8.125 7.995 0.130 RESID 38 (P): HA 4.583 4.583 4.571 0.012 RESID 38 (P): C 179.200 179.200 177.694 1.506 RESID 38 (P): CA 64.537 64.537 64.395 0.142 RESID 38 (P): CB 31.886 31.886 32.172 -0.286 RESID 39 (S): N 114.963 114.963 114.597 0.366 RESID 39 (S): HA 4.178 4.178 4.321 -0.143 RESID 39 (S): C 176.151 176.151 175.979 0.172 RESID 39 (S): CA 61.197 61.197 61.551 -0.354 RESID 39 (S): CB 62.729 62.729 62.298 0.431 RESID 39 (S): H 8.315 8.315 8.488 -0.173 RESID 40 (Q): N 120.058 120.058 119.693 0.365 RESID 40 (Q): HA 4.660 4.660 4.515 0.145 RESID 40 (Q): C 176.192 176.192 177.124 -0.932 RESID 40 (Q): CA 54.981 54.981 55.352 -0.371 RESID 40 (Q): CB 28.168 28.168 28.125 0.042 RESID 40 (Q): H 7.820 7.820 7.780 0.040 RESID 41 (S): N 115.553 115.553 117.672 -2.119 RESID 41 (S): HA 3.845 3.845 3.974 -0.129 RESID 41 (S): C 174.181 174.181 175.770 -1.589 RESID 41 (S): CA 63.957 63.957 62.036 1.921 RESID 41 (S): CB 63.191 63.191 62.885 0.306 RESID 41 (S): H 7.666 7.666 7.713 -0.047 RESID 42 (A): N 122.360 122.360 121.859 0.501 RESID 42 (A): HA 4.123 4.123 4.086 0.037 RESID 42 (A): C 180.996 180.996 179.102 1.894 RESID 42 (A): CA 55.563 55.563 54.664 0.898 RESID 42 (A): CB 18.056 18.056 18.426 -0.370 RESID 42 (A): H 8.556 8.556 8.430 0.126 RESID 43 (N): N 118.974 118.974 118.665 0.309 RESID 43 (N): HA 4.519 4.519 4.558 -0.039 RESID 43 (N): C 177.972 177.972 177.758 0.214 RESID 43 (N): CA 55.854 55.854 55.744 0.110 RESID 43 (N): CB 38.149 38.149 38.100 0.049 RESID 43 (N): H 7.950 7.950 7.791 0.159 RESID 44 (L): N 122.070 122.070 121.159 0.911 RESID 44 (L): HA 4.189 4.189 4.388 -0.199 RESID 44 (L): C 178.332 178.332 179.426 -1.094 RESID 44 (L): CA 57.834 57.834 58.042 -0.208 RESID 44 (L): CB 42.351 42.351 41.759 0.592 RESID 44 (L): H 8.789 8.789 8.689 0.100 RESID 45 (L): N 118.621 118.621 119.624 -1.003 RESID 45 (L): HA 3.805 3.805 3.748 0.057 RESID 45 (L): C 177.832 177.832 178.594 -0.762 RESID 45 (L): CA 57.885 57.885 57.694 0.191 RESID 45 (L): CB 41.806 41.806 41.609 0.197 RESID 45 (L): H 8.283 8.283 7.722 0.561 RESID 46 (A): N 119.525 119.525 120.719 -1.194 RESID 46 (A): HA 4.010 4.010 3.895 0.115 RESID 46 (A): C 181.250 181.250 179.822 1.428 RESID 46 (A): CA 55.296 55.296 55.164 0.132 RESID 46 (A): CB 17.951 17.951 18.067 -0.116 RESID 46 (A): H 7.640 7.640 7.845 -0.205 RESID 47 (E): N 119.572 119.572 118.480 1.092 RESID 47 (E): HA 4.030 4.030 4.084 -0.054 RESID 47 (E): C 178.895 178.895 178.931 -0.036 RESID 47 (E): CA 59.166 59.166 59.003 0.163 RESID 47 (E): CB 29.538 29.538 29.814 -0.276 RESID 47 (E): H 8.139 8.139 8.405 -0.266 RESID 48 (A): N 123.953 123.953 122.401 1.552 RESID 48 (A): HA 3.527 3.527 3.601 -0.074 RESID 48 (A): C 179.636 179.636 179.118 0.518 RESID 48 (A): CA 55.516 55.516 54.387 1.129 RESID 48 (A): CB 17.245 17.245 17.607 -0.362 RESID 48 (A): H 8.468 8.468 7.794 0.674 RESID 49 (K): N 117.926 117.926 118.414 -0.488 RESID 49 (K): HA 3.739 3.739 3.895 -0.156 RESID 49 (K): C 178.761 178.761 178.737 0.024 RESID 49 (K): CA 60.392 60.392 59.659 0.733 RESID 49 (K): CB 32.089 32.089 32.304 -0.215 RESID 49 (K): H 8.459 8.459 8.258 0.201 RESID 50 (K): N 120.194 120.194 119.607 0.587 RESID 50 (K): HA 4.088 4.088 4.069 0.019 RESID 50 (K): C 179.859 179.859 178.961 0.898 RESID 50 (K): CA 59.735 59.735 59.148 0.587 RESID 50 (K): CB 32.462 32.462 32.525 -0.063 RESID 50 (K): H 7.702 7.702 7.826 -0.124 RESID 51 (L): N 122.126 122.126 119.667 2.459 RESID 51 (L): HA 4.127 4.127 4.193 -0.066 RESID 51 (L): C 178.123 178.123 178.000 0.123 RESID 51 (L): CA 57.597 57.597 56.970 0.627 RESID 51 (L): CB 42.352 42.352 41.953 0.399 RESID 51 (L): H 8.023 8.023 7.572 0.451 RESID 52 (N): N 116.675 116.675 116.812 -0.137 RESID 52 (N): HA 3.935 3.935 4.418 -0.483 RESID 52 (N): C 177.668 177.668 175.860 1.808 RESID 52 (N): CA 57.917 57.917 56.264 1.653 RESID 52 (N): CB 41.936 41.936 38.690 3.246 RESID 52 (N): H 8.537 8.537 8.186 0.351 RESID 53 (D): N 118.725 118.725 117.182 1.543 RESID 53 (D): HA 4.444 4.444 4.525 -0.081 RESID 53 (D): C 178.936 178.936 177.065 1.871 RESID 53 (D): CA 56.933 56.933 55.285 1.648 RESID 53 (D): CB 40.095 40.095 41.366 -1.271 RESID 53 (D): H 8.220 8.220 7.739 0.481 RESID 54 (A): N 122.872 122.872 122.189 0.683 RESID 54 (A): HA 4.232 4.232 4.118 0.114 RESID 54 (A): C 179.354 179.354 179.111 0.243 RESID 54 (A): CA 54.341 54.341 54.201 0.140 RESID 54 (A): CB 18.605 18.605 19.257 -0.652 RESID 54 (A): H 8.037 8.037 7.339 0.698 RESID 55 (Q): N 115.052 115.052 116.474 -1.422 RESID 55 (Q): HA 4.378 4.378 4.344 0.034 RESID 55 (Q): C 174.116 174.116 175.229 -1.113 RESID 55 (Q): CA 54.954 54.954 55.358 -0.404 RESID 55 (Q): CB 28.224 28.224 29.359 -1.135 RESID 55 (Q): H 7.512 7.512 7.601 -0.089 RESID 56 (A): N 124.556 124.556 123.848 0.708 RESID 56 (A): HA 4.348 4.348 4.382 -0.034 RESID 56 (A): CA 51.037 51.037 50.889 0.148 RESID 56 (A): CB 17.979 17.979 18.636 -0.656 RESID 56 (A): H 7.100 7.100 7.661 -0.561 RESID 57 (P): HA 4.412 4.412 4.534 -0.122 RESID 57 (P): C 176.151 176.151 176.906 -0.755 RESID 57 (P): CA 63.283 63.283 62.239 1.044 RESID 57 (P): CB 31.993 31.993 32.130 -0.137 N HA C CA CB H RESID 3 (N): 3.821 0.686 0.613 -0.744 1.606 0.797 RESID 4 (K): 3.888 0.242 -0.175 -0.556 0.672 0.487 RESID 5 (F): 4.981 ----- 0.516 -0.447 3.922 0.863 RESID 6 (N): 1.197 0.102 -0.494 -0.056 0.138 0.301 RESID 7 (K): 0.150 -0.192 -0.214 -0.469 -0.235 -0.156 RESID 8 (E): 1.163 0.019 0.875 0.022 -0.211 -0.383 RESID 9 (Q): 3.439 0.021 -1.020 0.264 0.422 -0.436 RESID 10 (Q): 0.598 -0.834 -1.480 0.063 0.207 0.230 RESID 11 (N): -2.868 -0.250 0.364 0.171 0.104 -0.078 RESID 12 (A): -1.254 -0.009 -1.216 0.255 -0.104 -0.444 RESID 13 (F): -2.338 -0.378 -1.225 -0.211 -0.047 0.717 RESID 14 (Y): -1.481 0.111 0.673 -1.538 -0.520 0.253 RESID 15 (E): 0.474 0.187 0.986 1.754 0.907 0.006 RESID 16 (I): 1.157 -0.338 0.265 1.278 -0.478 0.949 RESID 17 (L): -1.145 -0.310 -1.362 0.412 0.298 0.544 RESID 18 (H): -4.899 0.191 -0.714 -0.577 0.500 -0.589 RESID 19 (L): 1.147 0.144 ----- -0.313 -1.022 -0.394 RESID 20 (P): ----- 0.007 0.379 -0.028 0.343 ----- RESID 21 (N): -2.507 0.497 0.690 -1.408 0.376 0.703 RESID 22 (L): -4.566 0.125 1.022 -0.714 -0.392 -1.582 RESID 23 (N): -4.213 0.038 -0.671 0.057 -0.532 0.399 RESID 24 (E): -0.884 -0.030 -0.435 -0.082 0.075 -0.210 RESID 25 (E): 0.438 -0.069 0.783 0.436 0.257 -0.363 RESID 26 (Q): 0.966 -0.110 -0.353 -0.760 -0.015 -0.158 RESID 27 (R): -0.707 -0.362 -0.644 1.058 -0.397 0.156 RESID 28 (N): -0.695 -0.189 -0.005 0.114 -0.760 0.114 RESID 29 (A): -1.008 0.041 1.800 0.439 -0.333 0.147 RESID 30 (F): -1.111 0.179 -0.103 0.706 0.701 0.328 RESID 31 (I): 0.554 0.232 -0.852 0.227 -0.447 -0.019 RESID 32 (Q): -0.693 -0.200 -0.757 -0.748 -0.743 0.349 RESID 33 (S): -1.056 -0.053 -1.175 1.006 0.592 0.085 RESID 34 (L): -0.488 -0.300 -0.394 0.195 0.603 0.228 RESID 35 (K): -2.509 -0.416 -0.457 -1.697 -0.177 0.160 RESID 36 (D): -0.952 -0.066 1.421 1.066 -1.366 0.105 RESID 37 (D): -1.836 -0.067 ----- -0.289 -1.957 0.130 RESID 38 (P): ----- 0.012 1.506 0.142 -0.286 ----- RESID 39 (S): 0.366 -0.143 0.172 -0.354 0.431 -0.173 RESID 40 (Q): 0.365 0.145 -0.932 -0.371 0.042 0.040 RESID 41 (S): -2.119 -0.129 -1.589 1.921 0.306 -0.047 RESID 42 (A): 0.501 0.037 1.894 0.898 -0.370 0.126 RESID 43 (N): 0.309 -0.039 0.214 0.110 0.049 0.159 RESID 44 (L): 0.911 -0.199 -1.094 -0.208 0.592 0.100 RESID 45 (L): -1.003 0.057 -0.762 0.191 0.197 0.561 RESID 46 (A): -1.194 0.115 1.428 0.132 -0.116 -0.205 RESID 47 (E): 1.092 -0.054 -0.036 0.163 -0.276 -0.266 RESID 48 (A): 1.552 -0.074 0.518 1.129 -0.362 0.674 RESID 49 (K): -0.488 -0.156 0.024 0.733 -0.215 0.201 RESID 50 (K): 0.587 0.019 0.898 0.587 -0.063 -0.124 RESID 51 (L): 2.459 -0.066 0.123 0.627 0.399 0.451 RESID 52 (N): -0.137 -0.483 1.808 1.653 3.246 0.351 RESID 53 (D): 1.543 -0.081 1.871 1.648 -1.271 0.481 RESID 54 (A): 0.683 0.114 0.243 0.140 -0.652 0.698 RESID 55 (Q): -1.422 0.034 -1.113 -0.404 -1.135 -0.089 RESID 56 (A): 0.708 -0.034 ----- 0.148 -0.656 -0.561 RESID 57 (P): ----- -0.122 -0.755 1.044 -0.137 ----- DATA CS_STAT_INFO N RMS: 2.042 ppm Count: 53 Average Difference: 0.079 +/- 2.060 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 54 Average Difference: 0.044 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 53 Average Difference: -0.021 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 0.792 ppm Count: 56 Average Difference: -0.174 +/- 0.779 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 56 Average Difference: -0.055 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 53 Average Difference: -0.118 +/- 0.447 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 125.206 0.151 RESID 2 (D): C 175.535 175.535 175.286 0.249 RESID 2 (D): CA 54.307 54.307 54.529 -0.223 RESID 2 (D): CB 41.470 41.470 40.137 1.333 RESID 2 (D): H 8.762 8.762 8.208 0.554 RESID 3 (N): N 120.441 120.441 118.862 1.579 RESID 3 (N): HA 4.700 4.700 4.567 0.133 RESID 3 (N): C 175.246 175.246 174.574 0.672 RESID 3 (N): CA 53.289 53.289 52.880 0.409 RESID 3 (N): CB 39.086 39.086 38.641 0.445 RESID 3 (N): H 8.548 8.548 7.989 0.559 RESID 4 (K): N 121.461 121.461 120.046 1.415 RESID 4 (K): HA 4.215 4.215 4.159 0.056 RESID 4 (K): C 176.404 176.404 176.545 -0.141 RESID 4 (K): CA 56.853 56.853 56.802 0.051 RESID 4 (K): CB 32.780 32.780 32.157 0.623 RESID 4 (K): H 8.337 8.337 8.377 -0.040 RESID 5 (F): N 119.538 119.538 115.400 4.138 RESID 5 (F): C 175.433 175.433 174.968 0.465 RESID 5 (F): CA 57.792 57.792 58.360 -0.568 RESID 5 (F): CB 40.067 40.067 36.279 3.788 RESID 5 (F): H 8.277 8.277 7.432 0.845 RESID 6 (N): N 121.168 121.168 118.877 2.291 RESID 6 (N): HA 4.817 4.817 4.622 0.195 RESID 6 (N): C 175.884 175.884 176.491 -0.607 RESID 6 (N): CA 52.785 52.785 53.173 -0.388 RESID 6 (N): CB 39.371 39.371 39.179 0.192 RESID 6 (N): H 8.443 8.443 7.976 0.467 RESID 7 (K): N 121.688 121.688 121.744 -0.056 RESID 7 (K): HA 3.945 3.945 4.048 -0.103 RESID 7 (K): C 178.196 178.196 178.316 -0.120 RESID 7 (K): CA 58.901 58.901 59.662 -0.761 RESID 7 (K): CB 32.125 32.125 32.218 -0.093 RESID 7 (K): H 8.460 8.460 8.594 -0.134 RESID 8 (E): N 119.926 119.926 117.953 1.973 RESID 8 (E): HA 4.081 4.081 4.056 0.025 RESID 8 (E): C 179.894 179.894 179.365 0.529 RESID 8 (E): CA 59.839 59.839 59.502 0.337 RESID 8 (E): CB 28.941 28.941 29.141 -0.200 RESID 8 (E): H 8.386 8.386 8.837 -0.451 RESID 9 (Q): N 121.401 121.401 118.359 3.042 RESID 9 (Q): HA 4.097 4.097 4.191 -0.094 RESID 9 (Q): C 177.324 177.324 178.165 -0.841 RESID 9 (Q): CA 59.383 59.383 58.880 0.503 RESID 9 (Q): CB 28.869 28.869 28.754 0.115 RESID 9 (Q): H 8.307 8.307 8.229 0.078 RESID 10 (Q): N 120.060 120.060 120.136 -0.076 RESID 10 (Q): HA 3.222 3.222 4.030 -0.808 RESID 10 (Q): C 176.888 176.888 178.242 -1.354 RESID 10 (Q): CA 58.949 58.949 59.138 -0.189 RESID 10 (Q): CB 28.841 28.841 28.834 0.007 RESID 10 (Q): H 8.040 8.040 8.202 -0.162 RESID 11 (N): N 116.214 116.214 118.372 -2.158 RESID 11 (N): HA 4.350 4.350 4.515 -0.165 RESID 11 (N): C 177.828 177.828 177.054 0.774 RESID 11 (N): CA 56.257 56.257 56.450 -0.193 RESID 11 (N): CB 38.210 38.210 38.021 0.189 RESID 11 (N): H 8.366 8.366 8.769 -0.403 RESID 12 (A): N 121.429 121.429 122.037 -0.608 RESID 12 (A): HA 4.009 4.009 4.069 -0.060 RESID 12 (A): C 177.850 177.850 179.678 -1.828 RESID 12 (A): CA 55.293 55.293 54.904 0.389 RESID 12 (A): CB 18.321 18.321 18.035 0.286 RESID 12 (A): H 7.915 7.915 7.650 0.265 RESID 13 (F): N 118.052 118.052 119.923 -1.871 RESID 13 (F): HA 3.573 3.573 3.988 -0.415 RESID 13 (F): C 175.832 175.832 177.119 -1.287 RESID 13 (F): CA 61.855 61.855 61.896 -0.041 RESID 13 (F): CB 38.917 38.917 38.858 0.059 RESID 13 (F): H 8.097 8.097 7.478 0.619 RESID 14 (Y): N 116.000 116.000 117.288 -1.288 RESID 14 (Y): HA 3.985 3.985 4.049 -0.064 RESID 14 (Y): C 178.860 178.860 178.431 0.429 RESID 14 (Y): CA 59.795 59.795 61.806 -2.011 RESID 14 (Y): CB 36.980 36.980 37.793 -0.813 RESID 14 (Y): H 8.040 8.040 8.172 -0.132 RESID 15 (E): N 118.737 118.737 118.340 0.397 RESID 15 (E): HA 3.971 3.971 3.913 0.058 RESID 15 (E): C 180.184 180.184 179.091 1.093 RESID 15 (E): CA 60.607 60.607 59.063 1.544 RESID 15 (E): CB 29.722 29.722 28.938 0.784 RESID 15 (E): H 8.244 8.244 8.260 -0.016 RESID 16 (I): N 119.695 119.695 118.484 1.211 RESID 16 (I): HA 3.353 3.353 3.762 -0.409 RESID 16 (I): C 177.760 177.760 177.726 0.034 RESID 16 (I): CA 65.654 65.654 64.205 1.449 RESID 16 (I): CB 37.403 37.403 38.070 -0.667 RESID 16 (I): H 8.336 8.336 7.649 0.687 RESID 17 (L): N 117.709 117.709 119.686 -1.977 RESID 17 (L): HA 3.553 3.553 3.847 -0.294 RESID 17 (L): C 176.565 176.565 177.934 -1.369 RESID 17 (L): CA 57.559 57.559 57.538 0.021 RESID 17 (L): CB 41.838 41.838 41.535 0.303 RESID 17 (L): H 7.738 7.738 7.249 0.489 RESID 18 (H): N 110.934 110.934 115.688 -4.754 RESID 18 (H): HA 4.497 4.497 4.305 0.192 RESID 18 (H): C 175.243 175.243 175.828 -0.585 RESID 18 (H): CA 56.056 56.056 57.344 -1.288 RESID 18 (H): CB 30.648 30.648 29.951 0.697 RESID 18 (H): H 7.150 7.150 8.108 -0.958 RESID 19 (L): N 123.586 123.586 121.969 1.617 RESID 19 (L): HA 4.418 4.418 4.301 0.117 RESID 19 (L): CA 53.476 53.476 53.653 -0.177 RESID 19 (L): CB 40.322 40.322 41.729 -1.407 RESID 19 (L): H 7.249 7.249 7.394 -0.145 RESID 20 (P): HA 4.431 4.431 4.427 0.004 RESID 20 (P): C 178.092 178.092 177.727 0.365 RESID 20 (P): CA 64.897 64.897 64.906 -0.009 RESID 20 (P): CB 32.572 32.572 32.242 0.330 RESID 21 (N): N 113.952 113.952 116.530 -2.578 RESID 21 (N): HA 5.009 5.009 4.503 0.506 RESID 21 (N): C 176.397 176.397 175.722 0.675 RESID 21 (N): CA 52.629 52.629 54.079 -1.450 RESID 21 (N): CB 38.810 38.810 38.429 0.381 RESID 21 (N): H 8.871 8.871 8.124 0.747 RESID 22 (L): N 117.526 117.526 121.940 -4.414 RESID 22 (L): HA 4.401 4.401 4.256 0.145 RESID 22 (L): C 176.879 176.879 175.630 1.249 RESID 22 (L): CA 54.457 54.457 55.256 -0.799 RESID 22 (L): CB 42.520 42.520 42.812 -0.292 RESID 22 (L): H 6.563 6.563 8.192 -1.629 RESID 23 (N): N 120.219 120.219 124.161 -3.942 RESID 23 (N): HA 4.868 4.868 4.759 0.109 RESID 23 (N): C 175.507 175.507 176.361 -0.854 RESID 23 (N): CA 51.416 51.416 51.541 -0.125 RESID 23 (N): CB 38.712 38.712 39.157 -0.445 RESID 23 (N): H 8.612 8.612 8.104 0.508 RESID 24 (E): N 118.801 118.801 119.530 -0.729 RESID 24 (E): HA 3.874 3.874 3.958 -0.084 RESID 24 (E): C 177.799 177.799 178.477 -0.678 RESID 24 (E): CA 60.191 60.191 60.276 -0.085 RESID 24 (E): CB 29.365 29.365 29.343 0.022 RESID 24 (E): H 8.735 8.735 8.848 -0.113 RESID 25 (E): N 119.198 119.198 118.826 0.372 RESID 25 (E): HA 3.978 3.978 3.989 -0.011 RESID 25 (E): C 180.078 180.078 179.049 1.029 RESID 25 (E): CA 59.891 59.891 59.144 0.747 RESID 25 (E): CB 29.131 29.131 28.798 0.333 RESID 25 (E): H 8.229 8.229 8.784 -0.555 RESID 26 (Q): N 119.646 119.646 119.255 0.391 RESID 26 (Q): HA 3.940 3.940 4.093 -0.153 RESID 26 (Q): C 178.154 178.154 178.394 -0.240 RESID 26 (Q): CA 57.893 57.893 58.225 -0.332 RESID 26 (Q): CB 28.902 28.902 28.965 -0.063 RESID 26 (Q): H 8.425 8.425 7.900 0.525 RESID 27 (R): N 119.454 119.454 120.705 -1.251 RESID 27 (R): HA 3.786 3.786 4.187 -0.401 RESID 27 (R): C 177.863 177.863 178.458 -0.595 RESID 27 (R): CA 60.630 60.630 59.693 0.937 RESID 27 (R): CB 29.644 29.644 30.086 -0.442 RESID 27 (R): H 8.548 8.548 8.254 0.294 RESID 28 (N): N 116.833 116.833 117.759 -0.926 RESID 28 (N): HA 4.332 4.332 4.480 -0.148 RESID 28 (N): C 177.234 177.234 177.293 -0.059 RESID 28 (N): CA 56.038 56.038 56.126 -0.088 RESID 28 (N): CB 37.685 37.685 38.289 -0.604 RESID 28 (N): H 8.569 8.569 8.552 0.017 RESID 29 (A): N 122.687 122.687 123.429 -0.742 RESID 29 (A): HA 4.054 4.054 4.039 0.015 RESID 29 (A): C 181.045 181.045 179.488 1.557 RESID 29 (A): CA 55.250 55.250 54.674 0.576 RESID 29 (A): CB 17.820 17.820 18.273 -0.453 RESID 29 (A): H 7.793 7.793 7.333 0.460 RESID 30 (F): N 116.979 116.979 117.896 -0.917 RESID 30 (F): HA 4.378 4.378 4.207 0.171 RESID 30 (F): C 177.887 177.887 178.088 -0.201 RESID 30 (F): CA 62.619 62.619 61.769 0.850 RESID 30 (F): CB 39.459 39.459 38.694 0.765 RESID 30 (F): H 8.017 8.017 7.687 0.330 RESID 31 (I): N 119.553 119.553 118.900 0.653 RESID 31 (I): HA 3.778 3.778 3.582 0.196 RESID 31 (I): C 177.084 177.084 177.987 -0.903 RESID 31 (I): CA 65.645 65.645 65.188 0.457 RESID 31 (I): CB 37.115 37.115 37.569 -0.454 RESID 31 (I): H 8.372 8.372 8.444 -0.072 RESID 32 (Q): N 119.108 119.108 119.825 -0.717 RESID 32 (Q): HA 3.806 3.806 4.000 -0.194 RESID 32 (Q): C 177.836 177.836 178.385 -0.549 RESID 32 (Q): CA 58.768 58.768 59.580 -0.812 RESID 32 (Q): CB 27.978 27.978 28.704 -0.726 RESID 32 (Q): H 8.389 8.389 8.158 0.231 RESID 33 (S): N 114.437 114.437 114.974 -0.537 RESID 33 (S): HA 4.212 4.212 4.253 -0.041 RESID 33 (S): C 175.469 175.469 176.945 -1.476 RESID 33 (S): CA 62.403 62.403 61.136 1.267 RESID 33 (S): CB 63.794 63.794 62.909 0.885 RESID 33 (S): H 8.078 8.078 7.965 0.113 RESID 34 (L): N 122.967 122.967 122.242 0.725 RESID 34 (L): HA 3.910 3.910 4.262 -0.352 RESID 34 (L): C 177.506 177.506 178.063 -0.557 RESID 34 (L): CA 57.428 57.428 57.051 0.377 RESID 34 (L): CB 42.812 42.812 41.952 0.860 RESID 34 (L): H 8.495 8.495 7.888 0.607 RESID 35 (K): N 115.859 115.859 119.656 -3.797 RESID 35 (K): HA 3.813 3.813 4.194 -0.381 RESID 35 (K): C 177.628 177.628 178.193 -0.565 RESID 35 (K): CA 56.877 56.877 58.740 -1.863 RESID 35 (K): CB 32.019 32.019 32.109 -0.090 RESID 35 (K): H 7.815 7.815 7.581 0.234 RESID 36 (D): N 116.741 116.741 116.958 -0.217 RESID 36 (D): HA 4.514 4.514 4.562 -0.048 RESID 36 (D): C 177.324 177.324 175.972 1.352 RESID 36 (D): CA 56.686 56.686 56.282 0.404 RESID 36 (D): CB 40.671 40.671 41.866 -1.195 RESID 36 (D): H 7.943 7.943 8.020 -0.077 RESID 37 (D): N 116.686 116.686 117.011 -0.325 RESID 37 (D): HA 5.041 5.041 4.996 0.045 RESID 37 (D): CA 51.946 51.946 52.365 -0.420 RESID 37 (D): CB 40.523 40.523 41.392 -0.869 RESID 37 (D): H 8.125 8.125 7.984 0.141 RESID 38 (P): HA 4.583 4.583 4.523 0.060 RESID 38 (P): C 179.200 179.200 178.742 0.458 RESID 38 (P): CA 64.537 64.537 64.601 -0.064 RESID 38 (P): CB 31.886 31.886 32.036 -0.150 RESID 39 (S): N 114.963 114.963 113.625 1.338 RESID 39 (S): HA 4.178 4.178 4.248 -0.070 RESID 39 (S): C 176.151 176.151 175.768 0.383 RESID 39 (S): CA 61.197 61.197 60.902 0.295 RESID 39 (S): CB 62.729 62.729 62.598 0.131 RESID 39 (S): H 8.315 8.315 8.439 -0.124 RESID 40 (Q): N 120.058 120.058 119.307 0.751 RESID 40 (Q): HA 4.660 4.660 4.504 0.156 RESID 40 (Q): C 176.192 176.192 176.912 -0.720 RESID 40 (Q): CA 54.981 54.981 55.168 -0.187 RESID 40 (Q): CB 28.168 28.168 28.236 -0.068 RESID 40 (Q): H 7.820 7.820 7.848 -0.028 RESID 41 (S): N 115.553 115.553 116.544 -0.991 RESID 41 (S): HA 3.845 3.845 4.068 -0.223 RESID 41 (S): C 174.181 174.181 175.719 -1.538 RESID 41 (S): CA 63.957 63.957 61.340 2.617 RESID 41 (S): CB 63.191 63.191 62.728 0.463 RESID 41 (S): H 7.666 7.666 8.007 -0.341 RESID 42 (A): N 122.360 122.360 122.250 0.110 RESID 42 (A): HA 4.123 4.123 4.235 -0.112 RESID 42 (A): C 180.996 180.996 178.964 2.032 RESID 42 (A): CA 55.563 55.563 53.930 1.633 RESID 42 (A): CB 18.056 18.056 18.860 -0.804 RESID 42 (A): H 8.556 8.556 8.245 0.311 RESID 43 (N): N 118.974 118.974 118.849 0.125 RESID 43 (N): HA 4.519 4.519 4.542 -0.023 RESID 43 (N): C 177.972 177.972 177.741 0.231 RESID 43 (N): CA 55.854 55.854 56.246 -0.392 RESID 43 (N): CB 38.149 38.149 38.600 -0.451 RESID 43 (N): H 7.950 7.950 7.879 0.071 RESID 44 (L): N 122.070 122.070 120.461 1.609 RESID 44 (L): HA 4.189 4.189 4.204 -0.015 RESID 44 (L): C 178.332 178.332 178.775 -0.443 RESID 44 (L): CA 57.834 57.834 58.068 -0.234 RESID 44 (L): CB 42.351 42.351 41.889 0.462 RESID 44 (L): H 8.789 8.789 8.712 0.077 RESID 45 (L): N 118.621 118.621 119.907 -1.286 RESID 45 (L): HA 3.805 3.805 3.796 0.009 RESID 45 (L): C 177.832 177.832 178.432 -0.600 RESID 45 (L): CA 57.885 57.885 57.631 0.254 RESID 45 (L): CB 41.806 41.806 41.610 0.196 RESID 45 (L): H 8.283 8.283 7.520 0.763 RESID 46 (A): N 119.525 119.525 121.046 -1.521 RESID 46 (A): HA 4.010 4.010 3.903 0.107 RESID 46 (A): C 181.250 181.250 179.908 1.342 RESID 46 (A): CA 55.296 55.296 55.364 -0.068 RESID 46 (A): CB 17.951 17.951 18.042 -0.091 RESID 46 (A): H 7.640 7.640 7.851 -0.211 RESID 47 (E): N 119.572 119.572 117.946 1.626 RESID 47 (E): HA 4.030 4.030 4.103 -0.073 RESID 47 (E): C 178.895 178.895 178.936 -0.041 RESID 47 (E): CA 59.166 59.166 58.980 0.186 RESID 47 (E): CB 29.538 29.538 29.583 -0.045 RESID 47 (E): H 8.139 8.139 8.361 -0.222 RESID 48 (A): N 123.953 123.953 122.198 1.755 RESID 48 (A): HA 3.527 3.527 3.491 0.036 RESID 48 (A): C 179.636 179.636 179.418 0.218 RESID 48 (A): CA 55.516 55.516 54.553 0.963 RESID 48 (A): CB 17.245 17.245 17.605 -0.359 RESID 48 (A): H 8.468 8.468 7.768 0.700 RESID 49 (K): N 117.926 117.926 117.958 -0.032 RESID 49 (K): HA 3.739 3.739 3.932 -0.193 RESID 49 (K): C 178.761 178.761 178.675 0.086 RESID 49 (K): CA 60.392 60.392 59.429 0.962 RESID 49 (K): CB 32.089 32.089 32.344 -0.255 RESID 49 (K): H 8.459 8.459 8.134 0.325 RESID 50 (K): N 120.194 120.194 119.812 0.382 RESID 50 (K): HA 4.088 4.088 4.069 0.019 RESID 50 (K): C 179.859 179.859 178.288 1.571 RESID 50 (K): CA 59.735 59.735 59.090 0.645 RESID 50 (K): CB 32.462 32.462 32.529 -0.067 RESID 50 (K): H 7.702 7.702 7.726 -0.024 RESID 51 (L): N 122.126 122.126 118.966 3.160 RESID 51 (L): HA 4.127 4.127 4.292 -0.165 RESID 51 (L): C 178.123 178.123 178.067 0.056 RESID 51 (L): CA 57.597 57.597 56.601 0.996 RESID 51 (L): CB 42.352 42.352 42.418 -0.066 RESID 51 (L): H 8.023 8.023 7.608 0.415 RESID 52 (N): N 116.675 116.675 116.961 -0.286 RESID 52 (N): HA 3.935 3.935 4.433 -0.498 RESID 52 (N): C 177.668 177.668 175.993 1.675 RESID 52 (N): CA 57.917 57.917 56.134 1.783 RESID 52 (N): CB 41.936 41.936 38.690 3.246 RESID 52 (N): H 8.537 8.537 8.218 0.319 RESID 53 (D): N 118.725 118.725 117.547 1.178 RESID 53 (D): HA 4.444 4.444 4.554 -0.110 RESID 53 (D): C 178.936 178.936 177.307 1.629 RESID 53 (D): CA 56.933 56.933 55.413 1.520 RESID 53 (D): CB 40.095 40.095 41.221 -1.126 RESID 53 (D): H 8.220 8.220 7.857 0.363 RESID 54 (A): N 122.872 122.872 121.452 1.420 RESID 54 (A): HA 4.232 4.232 4.273 -0.041 RESID 54 (A): C 179.354 179.354 178.765 0.589 RESID 54 (A): CA 54.341 54.341 54.011 0.330 RESID 54 (A): CB 18.605 18.605 19.039 -0.434 RESID 54 (A): H 8.037 8.037 7.754 0.283 RESID 55 (Q): N 115.052 115.052 116.467 -1.415 RESID 55 (Q): HA 4.378 4.378 4.318 0.060 RESID 55 (Q): C 174.116 174.116 175.012 -0.896 RESID 55 (Q): CA 54.954 54.954 54.900 0.054 RESID 55 (Q): CB 28.224 28.224 29.168 -0.943 RESID 55 (Q): H 7.512 7.512 7.748 -0.236 RESID 56 (A): N 124.556 124.556 123.855 0.701 RESID 56 (A): HA 4.348 4.348 4.487 -0.139 RESID 56 (A): CA 51.037 51.037 51.036 0.001 RESID 56 (A): CB 17.979 17.979 18.626 -0.647 RESID 56 (A): H 7.100 7.100 7.650 -0.550 RESID 57 (P): HA 4.412 4.412 4.462 -0.050 RESID 57 (P): C 176.151 176.151 176.681 -0.530 RESID 57 (P): CA 63.283 63.283 62.366 0.917 RESID 57 (P): CB 31.993 31.993 32.129 -0.136 N HA C CA CB H RESID 3 (N): 1.579 0.133 0.672 0.409 0.445 0.559 RESID 4 (K): 1.415 0.056 -0.141 0.051 0.623 -0.040 RESID 5 (F): 4.138 ----- 0.465 -0.568 3.788 0.845 RESID 6 (N): 2.291 0.195 -0.607 -0.388 0.192 0.467 RESID 7 (K): -0.056 -0.103 -0.120 -0.761 -0.093 -0.134 RESID 8 (E): 1.973 0.025 0.529 0.337 -0.200 -0.451 RESID 9 (Q): 3.042 -0.094 -0.841 0.503 0.115 0.078 RESID 10 (Q): -0.076 -0.808 -1.354 -0.189 0.007 -0.162 RESID 11 (N): -2.158 -0.165 0.774 -0.193 0.189 -0.403 RESID 12 (A): -0.608 -0.060 -1.828 0.389 0.286 0.265 RESID 13 (F): -1.871 -0.415 -1.287 -0.041 0.059 0.619 RESID 14 (Y): -1.288 -0.064 0.429 -2.011 -0.813 -0.132 RESID 15 (E): 0.397 0.058 1.093 1.544 0.784 -0.016 RESID 16 (I): 1.211 -0.409 0.034 1.449 -0.667 0.687 RESID 17 (L): -1.977 -0.294 -1.369 0.021 0.303 0.489 RESID 18 (H): -4.754 0.192 -0.585 -1.288 0.697 -0.958 RESID 19 (L): 1.617 0.117 ----- -0.177 -1.407 -0.145 RESID 20 (P): ----- 0.004 0.365 -0.009 0.330 ----- RESID 21 (N): -2.578 0.506 0.675 -1.450 0.381 0.747 RESID 22 (L): -4.414 0.145 1.249 -0.799 -0.292 -1.629 RESID 23 (N): -3.942 0.109 -0.854 -0.125 -0.445 0.508 RESID 24 (E): -0.729 -0.084 -0.678 -0.085 0.022 -0.113 RESID 25 (E): 0.372 -0.011 1.029 0.747 0.333 -0.555 RESID 26 (Q): 0.391 -0.153 -0.240 -0.332 -0.063 0.525 RESID 27 (R): -1.251 -0.401 -0.595 0.937 -0.442 0.294 RESID 28 (N): -0.926 -0.148 -0.059 -0.088 -0.604 0.017 RESID 29 (A): -0.742 0.015 1.557 0.576 -0.453 0.460 RESID 30 (F): -0.917 0.171 -0.201 0.850 0.765 0.330 RESID 31 (I): 0.653 0.196 -0.903 0.457 -0.454 -0.072 RESID 32 (Q): -0.717 -0.194 -0.549 -0.812 -0.726 0.231 RESID 33 (S): -0.537 -0.041 -1.476 1.267 0.885 0.113 RESID 34 (L): 0.725 -0.352 -0.557 0.377 0.860 0.607 RESID 35 (K): -3.797 -0.381 -0.565 -1.863 -0.090 0.234 RESID 36 (D): -0.217 -0.048 1.352 0.404 -1.195 -0.077 RESID 37 (D): -0.325 0.045 ----- -0.420 -0.869 0.141 RESID 38 (P): ----- 0.060 0.458 -0.064 -0.150 ----- RESID 39 (S): 1.338 -0.070 0.383 0.295 0.131 -0.124 RESID 40 (Q): 0.751 0.156 -0.720 -0.187 -0.068 -0.028 RESID 41 (S): -0.991 -0.223 -1.538 2.617 0.463 -0.341 RESID 42 (A): 0.110 -0.112 2.032 1.633 -0.804 0.311 RESID 43 (N): 0.125 -0.023 0.231 -0.392 -0.451 0.071 RESID 44 (L): 1.609 -0.015 -0.443 -0.234 0.462 0.077 RESID 45 (L): -1.286 0.009 -0.600 0.254 0.196 0.763 RESID 46 (A): -1.521 0.107 1.342 -0.068 -0.091 -0.211 RESID 47 (E): 1.626 -0.073 -0.041 0.186 -0.045 -0.222 RESID 48 (A): 1.755 0.036 0.218 0.963 -0.359 0.700 RESID 49 (K): -0.032 -0.193 0.086 0.962 -0.255 0.325 RESID 50 (K): 0.382 0.019 1.571 0.645 -0.067 -0.024 RESID 51 (L): 3.160 -0.165 0.056 0.996 -0.066 0.415 RESID 52 (N): -0.286 -0.498 1.675 1.783 3.246 0.319 RESID 53 (D): 1.178 -0.110 1.629 1.520 -1.126 0.363 RESID 54 (A): 1.420 -0.041 0.589 0.330 -0.434 0.283 RESID 55 (Q): -1.415 0.060 -0.896 0.054 -0.943 -0.236 RESID 56 (A): 0.701 -0.139 ----- 0.001 -0.647 -0.550 RESID 57 (P): ----- -0.050 -0.530 0.917 -0.136 ----- DATA CS_STAT_INFO N RMS: 1.819 ppm Count: 53 Average Difference: 0.100 +/- 1.834 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 54 Average Difference: 0.065 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 53 Average Difference: -0.022 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 56 Average Difference: -0.191 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 56 Average Difference: -0.044 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 53 Average Difference: -0.109 +/- 0.456 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 125.548 -0.191 RESID 2 (D): C 175.535 175.535 174.324 1.211 RESID 2 (D): CA 54.307 54.307 53.805 0.502 RESID 2 (D): CB 41.470 41.470 42.725 -1.255 RESID 2 (D): H 8.762 8.762 8.210 0.552 RESID 3 (N): N 120.441 120.441 119.141 1.300 RESID 3 (N): HA 4.700 4.700 4.640 0.060 RESID 3 (N): C 175.246 175.246 175.051 0.195 RESID 3 (N): CA 53.289 53.289 53.451 -0.162 RESID 3 (N): CB 39.086 39.086 39.185 -0.099 RESID 3 (N): H 8.548 8.548 8.270 0.279 RESID 4 (K): N 121.461 121.461 120.033 1.428 RESID 4 (K): HA 4.215 4.215 4.158 0.057 RESID 4 (K): C 176.404 176.404 174.870 1.534 RESID 4 (K): CA 56.853 56.853 56.071 0.782 RESID 4 (K): CB 32.780 32.780 32.918 -0.138 RESID 4 (K): H 8.337 8.337 7.994 0.343 RESID 5 (F): N 119.538 119.538 118.349 1.189 RESID 5 (F): C 175.433 175.433 175.165 0.268 RESID 5 (F): CA 57.792 57.792 56.298 1.494 RESID 5 (F): CB 40.067 40.067 38.618 1.449 RESID 5 (F): H 8.277 8.277 7.607 0.670 RESID 6 (N): N 121.168 121.168 121.114 0.054 RESID 6 (N): HA 4.817 4.817 4.692 0.125 RESID 6 (N): C 175.884 175.884 176.475 -0.591 RESID 6 (N): CA 52.785 52.785 53.369 -0.584 RESID 6 (N): CB 39.371 39.371 39.640 -0.269 RESID 6 (N): H 8.443 8.443 8.023 0.420 RESID 7 (K): N 121.688 121.688 121.272 0.416 RESID 7 (K): HA 3.945 3.945 4.071 -0.126 RESID 7 (K): C 178.196 178.196 178.263 -0.067 RESID 7 (K): CA 58.901 58.901 59.360 -0.459 RESID 7 (K): CB 32.125 32.125 32.099 0.026 RESID 7 (K): H 8.460 8.460 8.628 -0.168 RESID 8 (E): N 119.926 119.926 117.998 1.928 RESID 8 (E): HA 4.081 4.081 3.970 0.111 RESID 8 (E): C 179.894 179.894 178.679 1.215 RESID 8 (E): CA 59.839 59.839 59.620 0.219 RESID 8 (E): CB 28.941 28.941 28.890 0.051 RESID 8 (E): H 8.386 8.386 8.800 -0.414 RESID 9 (Q): N 121.401 121.401 117.432 3.969 RESID 9 (Q): HA 4.097 4.097 4.160 -0.063 RESID 9 (Q): C 177.324 177.324 178.264 -0.940 RESID 9 (Q): CA 59.383 59.383 59.101 0.282 RESID 9 (Q): CB 28.869 28.869 28.331 0.538 RESID 9 (Q): H 8.307 8.307 8.609 -0.302 RESID 10 (Q): N 120.060 120.060 120.459 -0.399 RESID 10 (Q): HA 3.222 3.222 4.002 -0.780 RESID 10 (Q): C 176.888 176.888 178.173 -1.285 RESID 10 (Q): CA 58.949 58.949 59.213 -0.264 RESID 10 (Q): CB 28.841 28.841 28.689 0.152 RESID 10 (Q): H 8.040 8.040 7.853 0.187 RESID 11 (N): N 116.214 116.214 118.610 -2.396 RESID 11 (N): HA 4.350 4.350 4.567 -0.217 RESID 11 (N): C 177.828 177.828 177.549 0.279 RESID 11 (N): CA 56.257 56.257 56.193 0.064 RESID 11 (N): CB 38.210 38.210 37.923 0.287 RESID 11 (N): H 8.366 8.366 8.451 -0.085 RESID 12 (A): N 121.429 121.429 123.283 -1.854 RESID 12 (A): HA 4.009 4.009 4.042 -0.033 RESID 12 (A): C 177.850 177.850 179.257 -1.407 RESID 12 (A): CA 55.293 55.293 54.864 0.429 RESID 12 (A): CB 18.321 18.321 18.430 -0.109 RESID 12 (A): H 7.915 7.915 7.866 0.049 RESID 13 (F): N 118.052 118.052 119.326 -1.274 RESID 13 (F): HA 3.573 3.573 3.965 -0.392 RESID 13 (F): C 175.832 175.832 177.256 -1.424 RESID 13 (F): CA 61.855 61.855 61.729 0.126 RESID 13 (F): CB 38.917 38.917 38.972 -0.055 RESID 13 (F): H 8.097 8.097 7.580 0.517 RESID 14 (Y): N 116.000 116.000 117.637 -1.637 RESID 14 (Y): HA 3.985 3.985 3.976 0.009 RESID 14 (Y): C 178.860 178.860 178.154 0.706 RESID 14 (Y): CA 59.795 59.795 61.385 -1.590 RESID 14 (Y): CB 36.980 36.980 37.576 -0.596 RESID 14 (Y): H 8.040 8.040 7.807 0.233 RESID 15 (E): N 118.737 118.737 119.473 -0.736 RESID 15 (E): HA 3.971 3.971 3.811 0.160 RESID 15 (E): C 180.184 180.184 179.065 1.119 RESID 15 (E): CA 60.607 60.607 59.112 1.495 RESID 15 (E): CB 29.722 29.722 29.270 0.452 RESID 15 (E): H 8.244 8.244 8.354 -0.110 RESID 16 (I): N 119.695 119.695 118.350 1.345 RESID 16 (I): HA 3.353 3.353 3.761 -0.408 RESID 16 (I): C 177.760 177.760 176.851 0.909 RESID 16 (I): CA 65.654 65.654 63.604 2.050 RESID 16 (I): CB 37.403 37.403 38.203 -0.800 RESID 16 (I): H 8.336 8.336 7.317 1.019 RESID 17 (L): N 117.709 117.709 117.782 -0.073 RESID 17 (L): HA 3.553 3.553 4.029 -0.476 RESID 17 (L): C 176.565 176.565 177.819 -1.254 RESID 17 (L): CA 57.559 57.559 56.783 0.776 RESID 17 (L): CB 41.838 41.838 41.849 -0.011 RESID 17 (L): H 7.738 7.738 7.132 0.606 RESID 18 (H): N 110.934 110.934 115.952 -5.018 RESID 18 (H): HA 4.497 4.497 4.323 0.174 RESID 18 (H): C 175.243 175.243 175.824 -0.581 RESID 18 (H): CA 56.056 56.056 56.982 -0.926 RESID 18 (H): CB 30.648 30.648 30.003 0.645 RESID 18 (H): H 7.150 7.150 8.176 -1.026 RESID 19 (L): N 123.586 123.586 121.947 1.639 RESID 19 (L): HA 4.418 4.418 4.227 0.191 RESID 19 (L): CA 53.476 53.476 53.924 -0.448 RESID 19 (L): CB 40.322 40.322 41.593 -1.271 RESID 19 (L): H 7.249 7.249 7.710 -0.461 RESID 20 (P): HA 4.431 4.431 4.439 -0.008 RESID 20 (P): C 178.092 178.092 177.473 0.619 RESID 20 (P): CA 64.897 64.897 64.209 0.688 RESID 20 (P): CB 32.572 32.572 32.486 0.086 RESID 21 (N): N 113.952 113.952 116.501 -2.549 RESID 21 (N): HA 5.009 5.009 4.511 0.498 RESID 21 (N): C 176.397 176.397 175.719 0.678 RESID 21 (N): CA 52.629 52.629 54.025 -1.396 RESID 21 (N): CB 38.810 38.810 38.346 0.465 RESID 21 (N): H 8.871 8.871 8.080 0.791 RESID 22 (L): N 117.526 117.526 121.944 -4.418 RESID 22 (L): HA 4.401 4.401 4.267 0.134 RESID 22 (L): C 176.879 176.879 175.819 1.060 RESID 22 (L): CA 54.457 54.457 55.205 -0.748 RESID 22 (L): CB 42.520 42.520 42.849 -0.329 RESID 22 (L): H 6.563 6.563 8.117 -1.554 RESID 23 (N): N 120.219 120.219 124.521 -4.302 RESID 23 (N): HA 4.868 4.868 4.729 0.139 RESID 23 (N): C 175.507 175.507 176.459 -0.952 RESID 23 (N): CA 51.416 51.416 51.885 -0.468 RESID 23 (N): CB 38.712 38.712 39.019 -0.307 RESID 23 (N): H 8.612 8.612 8.107 0.505 RESID 24 (E): N 118.801 118.801 118.653 0.148 RESID 24 (E): HA 3.874 3.874 4.040 -0.166 RESID 24 (E): C 177.799 177.799 178.489 -0.690 RESID 24 (E): CA 60.191 60.191 59.962 0.229 RESID 24 (E): CB 29.365 29.365 29.413 -0.049 RESID 24 (E): H 8.735 8.735 8.774 -0.039 RESID 25 (E): N 119.198 119.198 119.827 -0.629 RESID 25 (E): HA 3.978 3.978 4.002 -0.024 RESID 25 (E): C 180.078 180.078 179.043 1.035 RESID 25 (E): CA 59.891 59.891 59.175 0.716 RESID 25 (E): CB 29.131 29.131 28.868 0.263 RESID 25 (E): H 8.229 8.229 8.704 -0.475 RESID 26 (Q): N 119.646 119.646 119.161 0.485 RESID 26 (Q): HA 3.940 3.940 4.010 -0.070 RESID 26 (Q): C 178.154 178.154 178.389 -0.235 RESID 26 (Q): CA 57.893 57.893 58.427 -0.534 RESID 26 (Q): CB 28.902 28.902 28.787 0.115 RESID 26 (Q): H 8.425 8.425 8.738 -0.313 RESID 27 (R): N 119.454 119.454 120.367 -0.913 RESID 27 (R): HA 3.786 3.786 4.128 -0.342 RESID 27 (R): C 177.863 177.863 178.283 -0.420 RESID 27 (R): CA 60.630 60.630 60.080 0.550 RESID 27 (R): CB 29.644 29.644 30.107 -0.463 RESID 27 (R): H 8.548 8.548 7.774 0.774 RESID 28 (N): N 116.833 116.833 117.837 -1.004 RESID 28 (N): HA 4.332 4.332 4.426 -0.094 RESID 28 (N): C 177.234 177.234 177.443 -0.209 RESID 28 (N): CA 56.038 56.038 55.998 0.040 RESID 28 (N): CB 37.685 37.685 38.326 -0.641 RESID 28 (N): H 8.569 8.569 8.428 0.141 RESID 29 (A): N 122.687 122.687 121.904 0.783 RESID 29 (A): HA 4.054 4.054 4.049 0.005 RESID 29 (A): C 181.045 181.045 179.319 1.726 RESID 29 (A): CA 55.250 55.250 54.630 0.620 RESID 29 (A): CB 17.820 17.820 18.247 -0.427 RESID 29 (A): H 7.793 7.793 7.525 0.268 RESID 30 (F): N 116.979 116.979 118.183 -1.204 RESID 30 (F): HA 4.378 4.378 4.283 0.095 RESID 30 (F): C 177.887 177.887 177.700 0.187 RESID 30 (F): CA 62.619 62.619 61.172 1.447 RESID 30 (F): CB 39.459 39.459 39.007 0.452 RESID 30 (F): H 8.017 8.017 7.472 0.545 RESID 31 (I): N 119.553 119.553 119.628 -0.075 RESID 31 (I): HA 3.778 3.778 3.631 0.147 RESID 31 (I): C 177.084 177.084 178.173 -1.089 RESID 31 (I): CA 65.645 65.645 65.359 0.286 RESID 31 (I): CB 37.115 37.115 37.597 -0.482 RESID 31 (I): H 8.372 8.372 8.399 -0.027 RESID 32 (Q): N 119.108 119.108 119.619 -0.511 RESID 32 (Q): HA 3.806 3.806 3.947 -0.141 RESID 32 (Q): C 177.836 177.836 178.463 -0.627 RESID 32 (Q): CA 58.768 58.768 59.622 -0.854 RESID 32 (Q): CB 27.978 27.978 28.848 -0.870 RESID 32 (Q): H 8.389 8.389 8.499 -0.110 RESID 33 (S): N 114.437 114.437 115.351 -0.914 RESID 33 (S): HA 4.212 4.212 4.308 -0.096 RESID 33 (S): C 175.469 175.469 176.596 -1.127 RESID 33 (S): CA 62.403 62.403 60.808 1.595 RESID 33 (S): CB 63.794 63.794 63.305 0.489 RESID 33 (S): H 8.078 8.078 7.679 0.399 RESID 34 (L): N 122.967 122.967 123.372 -0.405 RESID 34 (L): HA 3.910 3.910 4.222 -0.312 RESID 34 (L): C 177.506 177.506 177.961 -0.455 RESID 34 (L): CA 57.428 57.428 57.348 0.080 RESID 34 (L): CB 42.812 42.812 42.115 0.697 RESID 34 (L): H 8.495 8.495 8.364 0.131 RESID 35 (K): N 115.859 115.859 119.093 -3.234 RESID 35 (K): HA 3.813 3.813 4.269 -0.456 RESID 35 (K): C 177.628 177.628 178.236 -0.608 RESID 35 (K): CA 56.877 56.877 58.526 -1.649 RESID 35 (K): CB 32.019 32.019 32.264 -0.245 RESID 35 (K): H 7.815 7.815 7.614 0.201 RESID 36 (D): N 116.741 116.741 117.957 -1.216 RESID 36 (D): HA 4.514 4.514 4.618 -0.104 RESID 36 (D): C 177.324 177.324 176.257 1.067 RESID 36 (D): CA 56.686 56.686 56.087 0.599 RESID 36 (D): CB 40.671 40.671 41.618 -0.947 RESID 36 (D): H 7.943 7.943 7.781 0.162 RESID 37 (D): N 116.686 116.686 118.299 -1.613 RESID 37 (D): HA 5.041 5.041 5.046 -0.005 RESID 37 (D): CA 51.946 51.946 51.566 0.380 RESID 37 (D): CB 40.523 40.523 41.734 -1.211 RESID 37 (D): H 8.125 8.125 7.862 0.263 RESID 38 (P): HA 4.583 4.583 4.492 0.091 RESID 38 (P): C 179.200 179.200 178.282 0.918 RESID 38 (P): CA 64.537 64.537 64.554 -0.017 RESID 38 (P): CB 31.886 31.886 32.096 -0.210 RESID 39 (S): N 114.963 114.963 112.540 2.423 RESID 39 (S): HA 4.178 4.178 4.232 -0.054 RESID 39 (S): C 176.151 176.151 176.108 0.043 RESID 39 (S): CA 61.197 61.197 60.515 0.682 RESID 39 (S): CB 62.729 62.729 62.266 0.463 RESID 39 (S): H 8.315 8.315 8.394 -0.079 RESID 40 (Q): N 120.058 120.058 120.102 -0.044 RESID 40 (Q): HA 4.660 4.660 4.484 0.176 RESID 40 (Q): C 176.192 176.192 177.300 -1.108 RESID 40 (Q): CA 54.981 54.981 55.569 -0.588 RESID 40 (Q): CB 28.168 28.168 28.011 0.157 RESID 40 (Q): H 7.820 7.820 7.908 -0.088 RESID 41 (S): N 115.553 115.553 116.734 -1.181 RESID 41 (S): HA 3.845 3.845 4.105 -0.260 RESID 41 (S): C 174.181 174.181 175.465 -1.284 RESID 41 (S): CA 63.957 63.957 61.717 2.240 RESID 41 (S): CB 63.191 63.191 62.361 0.831 RESID 41 (S): H 7.666 7.666 7.851 -0.185 RESID 42 (A): N 122.360 122.360 122.454 -0.094 RESID 42 (A): HA 4.123 4.123 4.219 -0.096 RESID 42 (A): C 180.996 180.996 178.786 2.210 RESID 42 (A): CA 55.563 55.563 53.833 1.730 RESID 42 (A): CB 18.056 18.056 19.321 -1.265 RESID 42 (A): H 8.556 8.556 7.837 0.719 RESID 43 (N): N 118.974 118.974 118.884 0.090 RESID 43 (N): HA 4.519 4.519 4.567 -0.048 RESID 43 (N): C 177.972 177.972 177.708 0.264 RESID 43 (N): CA 55.854 55.854 56.321 -0.467 RESID 43 (N): CB 38.149 38.149 38.444 -0.295 RESID 43 (N): H 7.950 7.950 7.687 0.263 RESID 44 (L): N 122.070 122.070 120.665 1.405 RESID 44 (L): HA 4.189 4.189 4.366 -0.177 RESID 44 (L): C 178.332 178.332 179.380 -1.048 RESID 44 (L): CA 57.834 57.834 58.039 -0.205 RESID 44 (L): CB 42.351 42.351 41.853 0.498 RESID 44 (L): H 8.789 8.789 8.564 0.225 RESID 45 (L): N 118.621 118.621 119.113 -0.492 RESID 45 (L): HA 3.805 3.805 3.727 0.078 RESID 45 (L): C 177.832 177.832 178.400 -0.568 RESID 45 (L): CA 57.885 57.885 57.672 0.213 RESID 45 (L): CB 41.806 41.806 41.587 0.220 RESID 45 (L): H 8.283 8.283 7.557 0.726 RESID 46 (A): N 119.525 119.525 120.528 -1.003 RESID 46 (A): HA 4.010 4.010 3.900 0.110 RESID 46 (A): C 181.250 181.250 180.007 1.243 RESID 46 (A): CA 55.296 55.296 55.029 0.267 RESID 46 (A): CB 17.951 17.951 18.063 -0.112 RESID 46 (A): H 7.640 7.640 7.706 -0.066 RESID 47 (E): N 119.572 119.572 118.182 1.390 RESID 47 (E): HA 4.030 4.030 4.126 -0.096 RESID 47 (E): C 178.895 178.895 178.779 0.116 RESID 47 (E): CA 59.166 59.166 58.819 0.347 RESID 47 (E): CB 29.538 29.538 29.848 -0.310 RESID 47 (E): H 8.139 8.139 8.445 -0.306 RESID 48 (A): N 123.953 123.953 122.609 1.344 RESID 48 (A): HA 3.527 3.527 3.684 -0.157 RESID 48 (A): C 179.636 179.636 179.141 0.495 RESID 48 (A): CA 55.516 55.516 54.421 1.095 RESID 48 (A): CB 17.245 17.245 17.676 -0.431 RESID 48 (A): H 8.468 8.468 7.605 0.863 RESID 49 (K): N 117.926 117.926 118.075 -0.149 RESID 49 (K): HA 3.739 3.739 3.931 -0.192 RESID 49 (K): C 178.761 178.761 178.696 0.065 RESID 49 (K): CA 60.392 60.392 59.582 0.810 RESID 49 (K): CB 32.089 32.089 32.344 -0.255 RESID 49 (K): H 8.459 8.459 8.312 0.147 RESID 50 (K): N 120.194 120.194 119.474 0.720 RESID 50 (K): HA 4.088 4.088 4.085 0.003 RESID 50 (K): C 179.859 179.859 178.771 1.088 RESID 50 (K): CA 59.735 59.735 58.993 0.742 RESID 50 (K): CB 32.462 32.462 32.542 -0.080 RESID 50 (K): H 7.702 7.702 7.634 0.068 RESID 51 (L): N 122.126 122.126 119.958 2.168 RESID 51 (L): HA 4.127 4.127 4.155 -0.028 RESID 51 (L): C 178.123 178.123 178.225 -0.102 RESID 51 (L): CA 57.597 57.597 57.110 0.487 RESID 51 (L): CB 42.352 42.352 42.028 0.325 RESID 51 (L): H 8.023 8.023 7.544 0.479 RESID 52 (N): N 116.675 116.675 116.559 0.116 RESID 52 (N): HA 3.935 3.935 4.426 -0.491 RESID 52 (N): C 177.668 177.668 175.777 1.891 RESID 52 (N): CA 57.917 57.917 56.123 1.794 RESID 52 (N): CB 41.936 41.936 38.697 3.239 RESID 52 (N): H 8.537 8.537 8.243 0.294 RESID 53 (D): N 118.725 118.725 117.314 1.411 RESID 53 (D): HA 4.444 4.444 4.541 -0.097 RESID 53 (D): C 178.936 178.936 176.947 1.989 RESID 53 (D): CA 56.933 56.933 55.325 1.608 RESID 53 (D): CB 40.095 40.095 41.312 -1.217 RESID 53 (D): H 8.220 8.220 7.677 0.543 RESID 54 (A): N 122.872 122.872 122.181 0.691 RESID 54 (A): HA 4.232 4.232 4.207 0.025 RESID 54 (A): C 179.354 179.354 178.792 0.562 RESID 54 (A): CA 54.341 54.341 53.860 0.481 RESID 54 (A): CB 18.605 18.605 19.310 -0.705 RESID 54 (A): H 8.037 8.037 7.292 0.745 RESID 55 (Q): N 115.052 115.052 116.305 -1.253 RESID 55 (Q): HA 4.378 4.378 4.311 0.067 RESID 55 (Q): C 174.116 174.116 175.120 -1.004 RESID 55 (Q): CA 54.954 54.954 54.978 -0.024 RESID 55 (Q): CB 28.224 28.224 29.180 -0.956 RESID 55 (Q): H 7.512 7.512 7.753 -0.241 RESID 56 (A): N 124.556 124.556 123.985 0.571 RESID 56 (A): HA 4.348 4.348 4.335 0.013 RESID 56 (A): CA 51.037 51.037 51.068 -0.031 RESID 56 (A): CB 17.979 17.979 18.530 -0.551 RESID 56 (A): H 7.100 7.100 7.689 -0.589 RESID 57 (P): HA 4.412 4.412 4.474 -0.062 RESID 57 (P): C 176.151 176.151 176.612 -0.461 RESID 57 (P): CA 63.283 63.283 62.482 0.801 RESID 57 (P): CB 31.993 31.993 32.204 -0.211 N HA C CA CB H RESID 3 (N): 1.300 0.060 0.195 -0.162 -0.099 0.279 RESID 4 (K): 1.428 0.057 1.534 0.782 -0.138 0.343 RESID 5 (F): 1.189 ----- 0.268 1.494 1.449 0.670 RESID 6 (N): 0.054 0.125 -0.591 -0.584 -0.269 0.420 RESID 7 (K): 0.416 -0.126 -0.067 -0.459 0.026 -0.168 RESID 8 (E): 1.928 0.111 1.215 0.219 0.051 -0.414 RESID 9 (Q): 3.969 -0.063 -0.940 0.282 0.538 -0.302 RESID 10 (Q): -0.399 -0.780 -1.285 -0.264 0.152 0.187 RESID 11 (N): -2.396 -0.217 0.279 0.064 0.287 -0.085 RESID 12 (A): -1.854 -0.033 -1.407 0.429 -0.109 0.049 RESID 13 (F): -1.274 -0.392 -1.424 0.126 -0.055 0.517 RESID 14 (Y): -1.637 0.009 0.706 -1.590 -0.596 0.233 RESID 15 (E): -0.736 0.160 1.119 1.495 0.452 -0.110 RESID 16 (I): 1.345 -0.408 0.909 2.050 -0.800 1.019 RESID 17 (L): -0.073 -0.476 -1.254 0.776 -0.011 0.606 RESID 18 (H): -5.018 0.174 -0.581 -0.926 0.645 -1.026 RESID 19 (L): 1.639 0.191 ----- -0.448 -1.271 -0.461 RESID 20 (P): ----- -0.008 0.619 0.688 0.086 ----- RESID 21 (N): -2.549 0.498 0.678 -1.396 0.465 0.791 RESID 22 (L): -4.418 0.134 1.060 -0.748 -0.329 -1.554 RESID 23 (N): -4.302 0.139 -0.952 -0.468 -0.307 0.505 RESID 24 (E): 0.148 -0.166 -0.690 0.229 -0.049 -0.039 RESID 25 (E): -0.629 -0.024 1.035 0.716 0.263 -0.475 RESID 26 (Q): 0.485 -0.070 -0.235 -0.534 0.115 -0.313 RESID 27 (R): -0.913 -0.342 -0.420 0.550 -0.463 0.774 RESID 28 (N): -1.004 -0.094 -0.209 0.040 -0.641 0.141 RESID 29 (A): 0.783 0.005 1.726 0.620 -0.427 0.268 RESID 30 (F): -1.204 0.095 0.187 1.447 0.452 0.545 RESID 31 (I): -0.075 0.147 -1.089 0.286 -0.482 -0.027 RESID 32 (Q): -0.511 -0.141 -0.627 -0.854 -0.870 -0.110 RESID 33 (S): -0.914 -0.096 -1.127 1.595 0.489 0.399 RESID 34 (L): -0.405 -0.312 -0.455 0.080 0.697 0.131 RESID 35 (K): -3.234 -0.456 -0.608 -1.649 -0.245 0.201 RESID 36 (D): -1.216 -0.104 1.067 0.599 -0.947 0.162 RESID 37 (D): -1.613 -0.005 ----- 0.380 -1.211 0.263 RESID 38 (P): ----- 0.091 0.918 -0.017 -0.210 ----- RESID 39 (S): 2.423 -0.054 0.043 0.682 0.463 -0.079 RESID 40 (Q): -0.044 0.176 -1.108 -0.588 0.157 -0.088 RESID 41 (S): -1.181 -0.260 -1.284 2.240 0.831 -0.185 RESID 42 (A): -0.094 -0.096 2.210 1.730 -1.265 0.719 RESID 43 (N): 0.090 -0.048 0.264 -0.467 -0.295 0.263 RESID 44 (L): 1.405 -0.177 -1.048 -0.205 0.498 0.225 RESID 45 (L): -0.492 0.078 -0.568 0.213 0.220 0.726 RESID 46 (A): -1.003 0.110 1.243 0.267 -0.112 -0.066 RESID 47 (E): 1.390 -0.096 0.116 0.347 -0.310 -0.306 RESID 48 (A): 1.344 -0.157 0.495 1.095 -0.431 0.863 RESID 49 (K): -0.149 -0.192 0.065 0.810 -0.255 0.147 RESID 50 (K): 0.720 0.003 1.088 0.742 -0.080 0.068 RESID 51 (L): 2.168 -0.028 -0.102 0.487 0.325 0.479 RESID 52 (N): 0.116 -0.491 1.891 1.794 3.239 0.294 RESID 53 (D): 1.411 -0.097 1.989 1.608 -1.217 0.543 RESID 54 (A): 0.691 0.025 0.562 0.481 -0.705 0.745 RESID 55 (Q): -1.253 0.067 -1.004 -0.024 -0.956 -0.241 RESID 56 (A): 0.571 0.013 ----- -0.031 -0.551 -0.589 RESID 57 (P): ----- -0.062 -0.461 0.801 -0.211 ----- DATA CS_STAT_INFO N RMS: 1.724 ppm Count: 53 Average Difference: 0.260 +/- 1.720 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 54 Average Difference: 0.067 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 53 Average Difference: -0.097 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 56 Average Difference: -0.310 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 0.735 ppm Count: 56 Average Difference: 0.094 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 53 Average Difference: -0.141 +/- 0.480 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 120.187 5.170 RESID 2 (D): C 175.535 175.535 175.033 0.502 RESID 2 (D): CA 54.307 54.307 54.503 -0.196 RESID 2 (D): CB 41.470 41.470 41.780 -0.310 RESID 2 (D): H 8.762 8.762 8.570 0.192 RESID 3 (N): N 120.441 120.441 119.062 1.379 RESID 3 (N): HA 4.700 4.700 4.635 0.065 RESID 3 (N): C 175.246 175.246 174.003 1.243 RESID 3 (N): CA 53.289 53.289 52.620 0.669 RESID 3 (N): CB 39.086 39.086 39.412 -0.326 RESID 3 (N): H 8.548 8.548 7.699 0.849 RESID 4 (K): N 121.461 121.461 119.508 1.953 RESID 4 (K): HA 4.215 4.215 4.258 -0.043 RESID 4 (K): C 176.404 176.404 176.273 0.131 RESID 4 (K): CA 56.853 56.853 57.127 -0.274 RESID 4 (K): CB 32.780 32.780 32.233 0.547 RESID 4 (K): H 8.337 8.337 8.531 -0.194 RESID 5 (F): N 119.538 119.538 114.479 5.059 RESID 5 (F): C 175.433 175.433 175.977 -0.544 RESID 5 (F): CA 57.792 57.792 57.938 -0.146 RESID 5 (F): CB 40.067 40.067 36.367 3.700 RESID 5 (F): H 8.277 8.277 7.671 0.606 RESID 6 (N): N 121.168 121.168 120.860 0.308 RESID 6 (N): HA 4.817 4.817 4.643 0.174 RESID 6 (N): C 175.884 175.884 176.001 -0.117 RESID 6 (N): CA 52.785 52.785 53.011 -0.226 RESID 6 (N): CB 39.371 39.371 39.370 0.001 RESID 6 (N): H 8.443 8.443 8.380 0.063 RESID 7 (K): N 121.688 121.688 120.087 1.601 RESID 7 (K): HA 3.945 3.945 4.135 -0.190 RESID 7 (K): C 178.196 178.196 178.494 -0.298 RESID 7 (K): CA 58.901 58.901 59.060 -0.159 RESID 7 (K): CB 32.125 32.125 32.158 -0.034 RESID 7 (K): H 8.460 8.460 8.704 -0.244 RESID 8 (E): N 119.926 119.926 118.451 1.475 RESID 8 (E): HA 4.081 4.081 3.998 0.083 RESID 8 (E): C 179.894 179.894 178.807 1.087 RESID 8 (E): CA 59.839 59.839 59.591 0.248 RESID 8 (E): CB 28.941 28.941 29.040 -0.099 RESID 8 (E): H 8.386 8.386 8.886 -0.500 RESID 9 (Q): N 121.401 121.401 118.120 3.281 RESID 9 (Q): HA 4.097 4.097 4.164 -0.067 RESID 9 (Q): C 177.324 177.324 178.249 -0.925 RESID 9 (Q): CA 59.383 59.383 58.892 0.492 RESID 9 (Q): CB 28.869 28.869 28.571 0.298 RESID 9 (Q): H 8.307 8.307 8.611 -0.304 RESID 10 (Q): N 120.060 120.060 119.988 0.072 RESID 10 (Q): HA 3.222 3.222 4.134 -0.912 RESID 10 (Q): C 176.888 176.888 178.290 -1.402 RESID 10 (Q): CA 58.949 58.949 58.978 -0.029 RESID 10 (Q): CB 28.841 28.841 28.674 0.167 RESID 10 (Q): H 8.040 8.040 7.758 0.282 RESID 11 (N): N 116.214 116.214 118.999 -2.785 RESID 11 (N): HA 4.350 4.350 4.581 -0.231 RESID 11 (N): C 177.828 177.828 177.598 0.230 RESID 11 (N): CA 56.257 56.257 56.202 0.056 RESID 11 (N): CB 38.210 38.210 38.047 0.163 RESID 11 (N): H 8.366 8.366 8.524 -0.158 RESID 12 (A): N 121.429 121.429 122.646 -1.217 RESID 12 (A): HA 4.009 4.009 4.081 -0.072 RESID 12 (A): C 177.850 177.850 179.300 -1.450 RESID 12 (A): CA 55.293 55.293 54.780 0.513 RESID 12 (A): CB 18.321 18.321 18.402 -0.081 RESID 12 (A): H 7.915 7.915 7.958 -0.043 RESID 13 (F): N 118.052 118.052 120.254 -2.202 RESID 13 (F): HA 3.573 3.573 3.981 -0.408 RESID 13 (F): C 175.832 175.832 177.143 -1.311 RESID 13 (F): CA 61.855 61.855 61.975 -0.120 RESID 13 (F): CB 38.917 38.917 38.996 -0.079 RESID 13 (F): H 8.097 8.097 7.422 0.675 RESID 14 (Y): N 116.000 116.000 117.841 -1.841 RESID 14 (Y): HA 3.985 3.985 3.938 0.047 RESID 14 (Y): C 178.860 178.860 178.234 0.626 RESID 14 (Y): CA 59.795 59.795 62.362 -2.567 RESID 14 (Y): CB 36.980 36.980 37.840 -0.860 RESID 14 (Y): H 8.040 8.040 7.820 0.220 RESID 15 (E): N 118.737 118.737 118.298 0.439 RESID 15 (E): HA 3.971 3.971 3.812 0.159 RESID 15 (E): C 180.184 180.184 178.822 1.362 RESID 15 (E): CA 60.607 60.607 58.986 1.621 RESID 15 (E): CB 29.722 29.722 29.268 0.454 RESID 15 (E): H 8.244 8.244 8.313 -0.069 RESID 16 (I): N 119.695 119.695 118.492 1.203 RESID 16 (I): HA 3.353 3.353 3.744 -0.391 RESID 16 (I): C 177.760 177.760 177.406 0.354 RESID 16 (I): CA 65.654 65.654 63.956 1.698 RESID 16 (I): CB 37.403 37.403 38.021 -0.618 RESID 16 (I): H 8.336 8.336 7.354 0.982 RESID 17 (L): N 117.709 117.709 120.181 -2.472 RESID 17 (L): HA 3.553 3.553 3.932 -0.379 RESID 17 (L): C 176.565 176.565 178.090 -1.525 RESID 17 (L): CA 57.559 57.559 57.548 0.011 RESID 17 (L): CB 41.838 41.838 41.785 0.053 RESID 17 (L): H 7.738 7.738 7.572 0.166 RESID 18 (H): N 110.934 110.934 115.657 -4.723 RESID 18 (H): HA 4.497 4.497 4.275 0.222 RESID 18 (H): C 175.243 175.243 175.883 -0.640 RESID 18 (H): CA 56.056 56.056 57.336 -1.280 RESID 18 (H): CB 30.648 30.648 29.990 0.658 RESID 18 (H): H 7.150 7.150 8.084 -0.934 RESID 19 (L): N 123.586 123.586 121.982 1.604 RESID 19 (L): HA 4.418 4.418 4.296 0.122 RESID 19 (L): CA 53.476 53.476 53.694 -0.218 RESID 19 (L): CB 40.322 40.322 41.497 -1.175 RESID 19 (L): H 7.249 7.249 7.728 -0.479 RESID 20 (P): HA 4.431 4.431 4.451 -0.020 RESID 20 (P): C 178.092 178.092 177.641 0.451 RESID 20 (P): CA 64.897 64.897 64.674 0.223 RESID 20 (P): CB 32.572 32.572 32.181 0.390 RESID 21 (N): N 113.952 113.952 116.717 -2.765 RESID 21 (N): HA 5.009 5.009 4.525 0.484 RESID 21 (N): C 176.397 176.397 175.613 0.784 RESID 21 (N): CA 52.629 52.629 54.063 -1.434 RESID 21 (N): CB 38.810 38.810 38.413 0.397 RESID 21 (N): H 8.871 8.871 8.158 0.713 RESID 22 (L): N 117.526 117.526 121.890 -4.364 RESID 22 (L): HA 4.401 4.401 4.405 -0.004 RESID 22 (L): C 176.879 176.879 174.906 1.973 RESID 22 (L): CA 54.457 54.457 54.551 -0.094 RESID 22 (L): CB 42.520 42.520 43.691 -1.171 RESID 22 (L): H 6.563 6.563 8.168 -1.605 RESID 23 (N): N 120.219 120.219 122.082 -1.863 RESID 23 (N): HA 4.868 4.868 4.720 0.148 RESID 23 (N): C 175.507 175.507 176.466 -0.959 RESID 23 (N): CA 51.416 51.416 51.724 -0.308 RESID 23 (N): CB 38.712 38.712 39.405 -0.693 RESID 23 (N): H 8.612 8.612 8.244 0.368 RESID 24 (E): N 118.801 118.801 119.593 -0.792 RESID 24 (E): HA 3.874 3.874 3.982 -0.108 RESID 24 (E): C 177.799 177.799 178.564 -0.765 RESID 24 (E): CA 60.191 60.191 60.349 -0.158 RESID 24 (E): CB 29.365 29.365 29.141 0.224 RESID 24 (E): H 8.735 8.735 8.940 -0.205 RESID 25 (E): N 119.198 119.198 119.101 0.097 RESID 25 (E): HA 3.978 3.978 3.994 -0.016 RESID 25 (E): C 180.078 180.078 179.369 0.709 RESID 25 (E): CA 59.891 59.891 59.412 0.479 RESID 25 (E): CB 29.131 29.131 29.116 0.016 RESID 25 (E): H 8.229 8.229 8.611 -0.382 RESID 26 (Q): N 119.646 119.646 117.636 2.010 RESID 26 (Q): HA 3.940 3.940 4.174 -0.234 RESID 26 (Q): C 178.154 178.154 178.380 -0.226 RESID 26 (Q): CA 57.893 57.893 57.974 -0.081 RESID 26 (Q): CB 28.902 28.902 28.805 0.097 RESID 26 (Q): H 8.425 8.425 8.519 -0.094 RESID 27 (R): N 119.454 119.454 120.981 -1.527 RESID 27 (R): HA 3.786 3.786 4.172 -0.386 RESID 27 (R): C 177.863 177.863 178.550 -0.687 RESID 27 (R): CA 60.630 60.630 59.658 0.972 RESID 27 (R): CB 29.644 29.644 30.088 -0.445 RESID 27 (R): H 8.548 8.548 8.414 0.134 RESID 28 (N): N 116.833 116.833 117.536 -0.703 RESID 28 (N): HA 4.332 4.332 4.526 -0.194 RESID 28 (N): C 177.234 177.234 177.283 -0.049 RESID 28 (N): CA 56.038 56.038 56.002 0.036 RESID 28 (N): CB 37.685 37.685 38.451 -0.766 RESID 28 (N): H 8.569 8.569 8.584 -0.015 RESID 29 (A): N 122.687 122.687 123.501 -0.814 RESID 29 (A): HA 4.054 4.054 4.044 0.010 RESID 29 (A): C 181.045 181.045 179.234 1.811 RESID 29 (A): CA 55.250 55.250 54.724 0.526 RESID 29 (A): CB 17.820 17.820 18.172 -0.353 RESID 29 (A): H 7.793 7.793 7.747 0.046 RESID 30 (F): N 116.979 116.979 118.340 -1.361 RESID 30 (F): HA 4.378 4.378 4.225 0.153 RESID 30 (F): C 177.887 177.887 177.954 -0.067 RESID 30 (F): CA 62.619 62.619 61.919 0.700 RESID 30 (F): CB 39.459 39.459 38.869 0.590 RESID 30 (F): H 8.017 8.017 7.790 0.227 RESID 31 (I): N 119.553 119.553 119.056 0.497 RESID 31 (I): HA 3.778 3.778 3.611 0.167 RESID 31 (I): C 177.084 177.084 178.040 -0.956 RESID 31 (I): CA 65.645 65.645 65.328 0.317 RESID 31 (I): CB 37.115 37.115 37.611 -0.496 RESID 31 (I): H 8.372 8.372 8.476 -0.104 RESID 32 (Q): N 119.108 119.108 119.719 -0.611 RESID 32 (Q): HA 3.806 3.806 3.912 -0.106 RESID 32 (Q): C 177.836 177.836 178.534 -0.698 RESID 32 (Q): CA 58.768 58.768 59.646 -0.878 RESID 32 (Q): CB 27.978 27.978 28.785 -0.807 RESID 32 (Q): H 8.389 8.389 8.100 0.289 RESID 33 (S): N 114.437 114.437 115.310 -0.873 RESID 33 (S): HA 4.212 4.212 4.231 -0.019 RESID 33 (S): C 175.469 175.469 176.725 -1.256 RESID 33 (S): CA 62.403 62.403 61.020 1.383 RESID 33 (S): CB 63.794 63.794 63.114 0.680 RESID 33 (S): H 8.078 8.078 7.840 0.238 RESID 34 (L): N 122.967 122.967 123.541 -0.574 RESID 34 (L): HA 3.910 3.910 4.244 -0.334 RESID 34 (L): C 177.506 177.506 177.973 -0.467 RESID 34 (L): CA 57.428 57.428 57.227 0.201 RESID 34 (L): CB 42.812 42.812 42.224 0.588 RESID 34 (L): H 8.495 8.495 8.086 0.409 RESID 35 (K): N 115.859 115.859 119.202 -3.343 RESID 35 (K): HA 3.813 3.813 4.194 -0.381 RESID 35 (K): C 177.628 177.628 178.039 -0.411 RESID 35 (K): CA 56.877 56.877 58.533 -1.656 RESID 35 (K): CB 32.019 32.019 32.213 -0.194 RESID 35 (K): H 7.815 7.815 7.693 0.122 RESID 36 (D): N 116.741 116.741 116.802 -0.061 RESID 36 (D): HA 4.514 4.514 4.705 -0.191 RESID 36 (D): C 177.324 177.324 176.166 1.158 RESID 36 (D): CA 56.686 56.686 55.993 0.693 RESID 36 (D): CB 40.671 40.671 42.142 -1.471 RESID 36 (D): H 7.943 7.943 7.898 0.045 RESID 37 (D): N 116.686 116.686 118.592 -1.906 RESID 37 (D): HA 5.041 5.041 5.098 -0.057 RESID 37 (D): CA 51.946 51.946 51.571 0.375 RESID 37 (D): CB 40.523 40.523 41.914 -1.391 RESID 37 (D): H 8.125 8.125 7.935 0.190 RESID 38 (P): HA 4.583 4.583 4.476 0.107 RESID 38 (P): C 179.200 179.200 177.873 1.327 RESID 38 (P): CA 64.537 64.537 64.497 0.040 RESID 38 (P): CB 31.886 31.886 32.015 -0.129 RESID 39 (S): N 114.963 114.963 114.908 0.055 RESID 39 (S): HA 4.178 4.178 4.310 -0.132 RESID 39 (S): C 176.151 176.151 175.796 0.355 RESID 39 (S): CA 61.197 61.197 60.766 0.431 RESID 39 (S): CB 62.729 62.729 62.103 0.626 RESID 39 (S): H 8.315 8.315 8.559 -0.244 RESID 40 (Q): N 120.058 120.058 120.842 -0.784 RESID 40 (Q): HA 4.660 4.660 4.543 0.117 RESID 40 (Q): C 176.192 176.192 177.107 -0.915 RESID 40 (Q): CA 54.981 54.981 55.431 -0.450 RESID 40 (Q): CB 28.168 28.168 27.912 0.256 RESID 40 (Q): H 7.820 7.820 7.907 -0.087 RESID 41 (S): N 115.553 115.553 116.648 -1.095 RESID 41 (S): HA 3.845 3.845 4.113 -0.268 RESID 41 (S): C 174.181 174.181 175.125 -0.944 RESID 41 (S): CA 63.957 63.957 60.957 3.000 RESID 41 (S): CB 63.191 63.191 63.041 0.151 RESID 41 (S): H 7.666 7.666 7.612 0.054 RESID 42 (A): N 122.360 122.360 121.456 0.904 RESID 42 (A): HA 4.123 4.123 4.254 -0.131 RESID 42 (A): C 180.996 180.996 178.506 2.490 RESID 42 (A): CA 55.563 55.563 53.785 1.778 RESID 42 (A): CB 18.056 18.056 19.240 -1.184 RESID 42 (A): H 8.556 8.556 8.058 0.498 RESID 43 (N): N 118.974 118.974 119.008 -0.034 RESID 43 (N): HA 4.519 4.519 4.561 -0.042 RESID 43 (N): C 177.972 177.972 177.716 0.256 RESID 43 (N): CA 55.854 55.854 56.169 -0.315 RESID 43 (N): CB 38.149 38.149 38.560 -0.411 RESID 43 (N): H 7.950 7.950 7.781 0.169 RESID 44 (L): N 122.070 122.070 120.651 1.419 RESID 44 (L): HA 4.189 4.189 4.243 -0.054 RESID 44 (L): C 178.332 178.332 179.332 -1.000 RESID 44 (L): CA 57.834 57.834 58.116 -0.282 RESID 44 (L): CB 42.351 42.351 41.883 0.468 RESID 44 (L): H 8.789 8.789 8.517 0.272 RESID 45 (L): N 118.621 118.621 119.157 -0.536 RESID 45 (L): HA 3.805 3.805 3.764 0.041 RESID 45 (L): C 177.832 177.832 178.513 -0.681 RESID 45 (L): CA 57.885 57.885 57.741 0.144 RESID 45 (L): CB 41.806 41.806 41.611 0.195 RESID 45 (L): H 8.283 8.283 7.607 0.676 RESID 46 (A): N 119.525 119.525 120.680 -1.155 RESID 46 (A): HA 4.010 4.010 3.894 0.116 RESID 46 (A): C 181.250 181.250 179.991 1.259 RESID 46 (A): CA 55.296 55.296 55.124 0.172 RESID 46 (A): CB 17.951 17.951 18.046 -0.095 RESID 46 (A): H 7.640 7.640 7.745 -0.105 RESID 47 (E): N 119.572 119.572 118.230 1.342 RESID 47 (E): HA 4.030 4.030 4.120 -0.090 RESID 47 (E): C 178.895 178.895 178.904 -0.009 RESID 47 (E): CA 59.166 59.166 58.977 0.189 RESID 47 (E): CB 29.538 29.538 29.861 -0.323 RESID 47 (E): H 8.139 8.139 8.480 -0.341 RESID 48 (A): N 123.953 123.953 122.564 1.389 RESID 48 (A): HA 3.527 3.527 3.647 -0.120 RESID 48 (A): C 179.636 179.636 179.168 0.468 RESID 48 (A): CA 55.516 55.516 54.422 1.094 RESID 48 (A): CB 17.245 17.245 17.691 -0.446 RESID 48 (A): H 8.468 8.468 7.719 0.749 RESID 49 (K): N 117.926 117.926 118.210 -0.284 RESID 49 (K): HA 3.739 3.739 3.922 -0.183 RESID 49 (K): C 178.761 178.761 178.730 0.031 RESID 49 (K): CA 60.392 60.392 59.560 0.832 RESID 49 (K): CB 32.089 32.089 32.357 -0.268 RESID 49 (K): H 8.459 8.459 8.401 0.058 RESID 50 (K): N 120.194 120.194 119.611 0.583 RESID 50 (K): HA 4.088 4.088 4.079 0.009 RESID 50 (K): C 179.859 179.859 178.886 0.973 RESID 50 (K): CA 59.735 59.735 59.067 0.668 RESID 50 (K): CB 32.462 32.462 32.555 -0.093 RESID 50 (K): H 7.702 7.702 7.796 -0.094 RESID 51 (L): N 122.126 122.126 120.057 2.069 RESID 51 (L): HA 4.127 4.127 4.131 -0.004 RESID 51 (L): C 178.123 178.123 178.178 -0.055 RESID 51 (L): CA 57.597 57.597 57.212 0.384 RESID 51 (L): CB 42.352 42.352 42.001 0.351 RESID 51 (L): H 8.023 8.023 7.576 0.447 RESID 52 (N): N 116.675 116.675 116.834 -0.159 RESID 52 (N): HA 3.935 3.935 4.375 -0.440 RESID 52 (N): C 177.668 177.668 176.253 1.415 RESID 52 (N): CA 57.917 57.917 56.171 1.746 RESID 52 (N): CB 41.936 41.936 38.623 3.313 RESID 52 (N): H 8.537 8.537 8.286 0.251 RESID 53 (D): N 118.725 118.725 117.087 1.638 RESID 53 (D): HA 4.444 4.444 4.551 -0.107 RESID 53 (D): C 178.936 178.936 176.882 2.054 RESID 53 (D): CA 56.933 56.933 55.227 1.706 RESID 53 (D): CB 40.095 40.095 41.393 -1.298 RESID 53 (D): H 8.220 8.220 7.662 0.558 RESID 54 (A): N 122.872 122.872 122.552 0.320 RESID 54 (A): HA 4.232 4.232 4.123 0.109 RESID 54 (A): C 179.354 179.354 179.185 0.169 RESID 54 (A): CA 54.341 54.341 54.078 0.263 RESID 54 (A): CB 18.605 18.605 19.299 -0.694 RESID 54 (A): H 8.037 8.037 7.176 0.861 RESID 55 (Q): N 115.052 115.052 116.686 -1.634 RESID 55 (Q): HA 4.378 4.378 4.291 0.087 RESID 55 (Q): C 174.116 174.116 175.365 -1.249 RESID 55 (Q): CA 54.954 54.954 55.264 -0.310 RESID 55 (Q): CB 28.224 28.224 29.238 -1.014 RESID 55 (Q): H 7.512 7.512 7.915 -0.403 RESID 56 (A): N 124.556 124.556 123.909 0.647 RESID 56 (A): HA 4.348 4.348 4.310 0.038 RESID 56 (A): CA 51.037 51.037 51.026 0.011 RESID 56 (A): CB 17.979 17.979 18.481 -0.502 RESID 56 (A): H 7.100 7.100 7.463 -0.363 RESID 57 (P): HA 4.412 4.412 4.441 -0.029 RESID 57 (P): C 176.151 176.151 176.617 -0.466 RESID 57 (P): CA 63.283 63.283 62.425 0.858 RESID 57 (P): CB 31.993 31.993 32.163 -0.170 N HA C CA CB H RESID 3 (N): 1.379 0.065 1.243 0.669 -0.326 0.849 RESID 4 (K): 1.953 -0.043 0.131 -0.274 0.547 -0.194 RESID 5 (F): 5.059 ----- -0.544 -0.146 3.700 0.606 RESID 6 (N): 0.308 0.174 -0.117 -0.226 0.001 0.063 RESID 7 (K): 1.601 -0.190 -0.298 -0.159 -0.034 -0.244 RESID 8 (E): 1.475 0.083 1.087 0.248 -0.099 -0.500 RESID 9 (Q): 3.281 -0.067 -0.925 0.492 0.298 -0.304 RESID 10 (Q): 0.072 -0.912 -1.402 -0.029 0.167 0.282 RESID 11 (N): -2.785 -0.231 0.230 0.056 0.163 -0.158 RESID 12 (A): -1.217 -0.072 -1.450 0.513 -0.081 -0.043 RESID 13 (F): -2.202 -0.408 -1.311 -0.120 -0.079 0.675 RESID 14 (Y): -1.841 0.047 0.626 -2.567 -0.860 0.220 RESID 15 (E): 0.439 0.159 1.362 1.621 0.454 -0.069 RESID 16 (I): 1.203 -0.391 0.354 1.698 -0.618 0.982 RESID 17 (L): -2.472 -0.379 -1.525 0.011 0.053 0.166 RESID 18 (H): -4.723 0.222 -0.640 -1.280 0.658 -0.934 RESID 19 (L): 1.604 0.122 ----- -0.218 -1.175 -0.479 RESID 20 (P): ----- -0.020 0.451 0.223 0.390 ----- RESID 21 (N): -2.765 0.484 0.784 -1.434 0.397 0.713 RESID 22 (L): -4.364 -0.004 1.973 -0.094 -1.171 -1.605 RESID 23 (N): -1.863 0.148 -0.959 -0.308 -0.693 0.368 RESID 24 (E): -0.792 -0.108 -0.765 -0.158 0.224 -0.205 RESID 25 (E): 0.097 -0.016 0.709 0.479 0.016 -0.382 RESID 26 (Q): 2.010 -0.234 -0.226 -0.081 0.097 -0.094 RESID 27 (R): -1.527 -0.386 -0.687 0.972 -0.445 0.134 RESID 28 (N): -0.703 -0.194 -0.049 0.036 -0.766 -0.015 RESID 29 (A): -0.814 0.010 1.811 0.526 -0.353 0.046 RESID 30 (F): -1.361 0.153 -0.067 0.700 0.590 0.227 RESID 31 (I): 0.497 0.167 -0.956 0.317 -0.496 -0.104 RESID 32 (Q): -0.611 -0.106 -0.698 -0.878 -0.807 0.289 RESID 33 (S): -0.873 -0.019 -1.256 1.383 0.680 0.238 RESID 34 (L): -0.574 -0.334 -0.467 0.201 0.588 0.409 RESID 35 (K): -3.343 -0.381 -0.411 -1.656 -0.194 0.122 RESID 36 (D): -0.061 -0.191 1.158 0.693 -1.471 0.045 RESID 37 (D): -1.906 -0.057 ----- 0.375 -1.391 0.190 RESID 38 (P): ----- 0.107 1.327 0.040 -0.129 ----- RESID 39 (S): 0.055 -0.132 0.355 0.431 0.626 -0.244 RESID 40 (Q): -0.784 0.117 -0.915 -0.450 0.256 -0.087 RESID 41 (S): -1.095 -0.268 -0.944 3.000 0.151 0.054 RESID 42 (A): 0.904 -0.131 2.490 1.778 -1.184 0.498 RESID 43 (N): -0.034 -0.042 0.256 -0.315 -0.411 0.169 RESID 44 (L): 1.419 -0.054 -1.000 -0.282 0.468 0.272 RESID 45 (L): -0.536 0.041 -0.681 0.144 0.195 0.676 RESID 46 (A): -1.155 0.116 1.259 0.172 -0.095 -0.105 RESID 47 (E): 1.342 -0.090 -0.009 0.189 -0.323 -0.341 RESID 48 (A): 1.389 -0.120 0.468 1.094 -0.446 0.749 RESID 49 (K): -0.284 -0.183 0.031 0.832 -0.268 0.058 RESID 50 (K): 0.583 0.009 0.973 0.668 -0.093 -0.094 RESID 51 (L): 2.069 -0.004 -0.055 0.384 0.351 0.447 RESID 52 (N): -0.159 -0.440 1.415 1.746 3.313 0.251 RESID 53 (D): 1.638 -0.107 2.054 1.706 -1.298 0.558 RESID 54 (A): 0.320 0.109 0.169 0.263 -0.694 0.861 RESID 55 (Q): -1.634 0.087 -1.249 -0.310 -1.014 -0.403 RESID 56 (A): 0.647 0.038 ----- 0.011 -0.502 -0.363 RESID 57 (P): ----- -0.029 -0.466 0.858 -0.170 ----- DATA CS_STAT_INFO N RMS: 1.948 ppm Count: 53 Average Difference: 0.113 +/- 1.963 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 54 Average Difference: 0.072 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 53 Average Difference: -0.059 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 56 Average Difference: -0.238 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 56 Average Difference: 0.064 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 53 Average Difference: -0.084 +/- 0.459 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 120.778 4.579 RESID 2 (D): C 175.535 175.535 175.893 -0.358 RESID 2 (D): CA 54.307 54.307 54.596 -0.289 RESID 2 (D): CB 41.470 41.470 41.788 -0.318 RESID 2 (D): H 8.762 8.762 8.094 0.668 RESID 3 (N): N 120.441 120.441 116.710 3.731 RESID 3 (N): HA 4.700 4.700 4.207 0.493 RESID 3 (N): C 175.246 175.246 175.319 -0.073 RESID 3 (N): CA 53.289 53.289 53.239 0.050 RESID 3 (N): CB 39.086 39.086 38.688 0.398 RESID 3 (N): H 8.548 8.548 8.043 0.505 RESID 4 (K): N 121.461 121.461 119.420 2.041 RESID 4 (K): HA 4.215 4.215 4.011 0.204 RESID 4 (K): C 176.404 176.404 175.795 0.609 RESID 4 (K): CA 56.853 56.853 56.854 -0.001 RESID 4 (K): CB 32.780 32.780 31.573 1.207 RESID 4 (K): H 8.337 8.337 7.853 0.484 RESID 5 (F): N 119.538 119.538 114.882 4.656 RESID 5 (F): C 175.433 175.433 174.918 0.515 RESID 5 (F): CA 57.792 57.792 58.138 -0.346 RESID 5 (F): CB 40.067 40.067 35.702 4.365 RESID 5 (F): H 8.277 8.277 7.706 0.571 RESID 6 (N): N 121.168 121.168 119.701 1.467 RESID 6 (N): HA 4.817 4.817 4.609 0.208 RESID 6 (N): C 175.884 175.884 176.385 -0.501 RESID 6 (N): CA 52.785 52.785 53.946 -1.161 RESID 6 (N): CB 39.371 39.371 39.336 0.035 RESID 6 (N): H 8.443 8.443 8.302 0.141 RESID 7 (K): N 121.688 121.688 121.188 0.500 RESID 7 (K): HA 3.945 3.945 4.089 -0.144 RESID 7 (K): C 178.196 178.196 178.210 -0.014 RESID 7 (K): CA 58.901 58.901 59.389 -0.488 RESID 7 (K): CB 32.125 32.125 32.279 -0.154 RESID 7 (K): H 8.460 8.460 8.704 -0.244 RESID 8 (E): N 119.926 119.926 117.614 2.312 RESID 8 (E): HA 4.081 4.081 4.118 -0.037 RESID 8 (E): C 179.894 179.894 179.420 0.474 RESID 8 (E): CA 59.839 59.839 59.979 -0.140 RESID 8 (E): CB 28.941 28.941 28.629 0.312 RESID 8 (E): H 8.386 8.386 8.901 -0.515 RESID 9 (Q): N 121.401 121.401 116.661 4.740 RESID 9 (Q): HA 4.097 4.097 4.150 -0.053 RESID 9 (Q): C 177.324 177.324 178.030 -0.706 RESID 9 (Q): CA 59.383 59.383 58.575 0.808 RESID 9 (Q): CB 28.869 28.869 28.647 0.222 RESID 9 (Q): H 8.307 8.307 7.756 0.551 RESID 10 (Q): N 120.060 120.060 120.513 -0.453 RESID 10 (Q): HA 3.222 3.222 3.961 -0.739 RESID 10 (Q): C 176.888 176.888 178.076 -1.188 RESID 10 (Q): CA 58.949 58.949 59.019 -0.070 RESID 10 (Q): CB 28.841 28.841 28.785 0.056 RESID 10 (Q): H 8.040 8.040 7.875 0.165 RESID 11 (N): N 116.214 116.214 118.668 -2.454 RESID 11 (N): HA 4.350 4.350 4.569 -0.219 RESID 11 (N): C 177.828 177.828 177.467 0.361 RESID 11 (N): CA 56.257 56.257 56.217 0.040 RESID 11 (N): CB 38.210 38.210 37.867 0.343 RESID 11 (N): H 8.366 8.366 8.441 -0.075 RESID 12 (A): N 121.429 121.429 122.481 -1.052 RESID 12 (A): HA 4.009 4.009 3.999 0.010 RESID 12 (A): C 177.850 177.850 179.142 -1.292 RESID 12 (A): CA 55.293 55.293 54.998 0.295 RESID 12 (A): CB 18.321 18.321 18.443 -0.122 RESID 12 (A): H 7.915 7.915 7.787 0.128 RESID 13 (F): N 118.052 118.052 120.178 -2.126 RESID 13 (F): HA 3.573 3.573 3.964 -0.391 RESID 13 (F): C 175.832 175.832 177.188 -1.356 RESID 13 (F): CA 61.855 61.855 62.010 -0.155 RESID 13 (F): CB 38.917 38.917 38.925 -0.008 RESID 13 (F): H 8.097 8.097 7.429 0.668 RESID 14 (Y): N 116.000 116.000 117.323 -1.323 RESID 14 (Y): HA 3.985 3.985 4.070 -0.085 RESID 14 (Y): C 178.860 178.860 178.406 0.454 RESID 14 (Y): CA 59.795 59.795 61.057 -1.262 RESID 14 (Y): CB 36.980 36.980 37.734 -0.754 RESID 14 (Y): H 8.040 8.040 7.801 0.239 RESID 15 (E): N 118.737 118.737 117.330 1.407 RESID 15 (E): HA 3.971 3.971 3.847 0.124 RESID 15 (E): C 180.184 180.184 179.147 1.037 RESID 15 (E): CA 60.607 60.607 58.990 1.617 RESID 15 (E): CB 29.722 29.722 28.868 0.854 RESID 15 (E): H 8.244 8.244 8.478 -0.234 RESID 16 (I): N 119.695 119.695 118.402 1.293 RESID 16 (I): HA 3.353 3.353 3.770 -0.417 RESID 16 (I): C 177.760 177.760 177.566 0.194 RESID 16 (I): CA 65.654 65.654 64.100 1.554 RESID 16 (I): CB 37.403 37.403 37.944 -0.541 RESID 16 (I): H 8.336 8.336 7.434 0.902 RESID 17 (L): N 117.709 117.709 119.249 -1.540 RESID 17 (L): HA 3.553 3.553 3.973 -0.420 RESID 17 (L): C 176.565 176.565 177.850 -1.285 RESID 17 (L): CA 57.559 57.559 57.061 0.498 RESID 17 (L): CB 41.838 41.838 41.550 0.288 RESID 17 (L): H 7.738 7.738 7.561 0.177 RESID 18 (H): N 110.934 110.934 115.999 -5.065 RESID 18 (H): HA 4.497 4.497 4.333 0.164 RESID 18 (H): C 175.243 175.243 175.955 -0.712 RESID 18 (H): CA 56.056 56.056 57.317 -1.261 RESID 18 (H): CB 30.648 30.648 30.315 0.333 RESID 18 (H): H 7.150 7.150 7.955 -0.805 RESID 19 (L): N 123.586 123.586 121.876 1.710 RESID 19 (L): HA 4.418 4.418 4.274 0.144 RESID 19 (L): CA 53.476 53.476 54.038 -0.562 RESID 19 (L): CB 40.322 40.322 41.374 -1.052 RESID 19 (L): H 7.249 7.249 7.666 -0.417 RESID 20 (P): HA 4.431 4.431 4.456 -0.025 RESID 20 (P): C 178.092 178.092 177.558 0.534 RESID 20 (P): CA 64.897 64.897 64.782 0.115 RESID 20 (P): CB 32.572 32.572 32.187 0.385 RESID 21 (N): N 113.952 113.952 116.905 -2.953 RESID 21 (N): HA 5.009 5.009 4.519 0.490 RESID 21 (N): C 176.397 176.397 175.625 0.772 RESID 21 (N): CA 52.629 52.629 53.989 -1.360 RESID 21 (N): CB 38.810 38.810 38.461 0.349 RESID 21 (N): H 8.871 8.871 8.214 0.657 RESID 22 (L): N 117.526 117.526 122.278 -4.752 RESID 22 (L): HA 4.401 4.401 4.298 0.103 RESID 22 (L): C 176.879 176.879 175.125 1.754 RESID 22 (L): CA 54.457 54.457 54.993 -0.536 RESID 22 (L): CB 42.520 42.520 43.089 -0.569 RESID 22 (L): H 6.563 6.563 8.108 -1.545 RESID 23 (N): N 120.219 120.219 122.602 -2.383 RESID 23 (N): HA 4.868 4.868 4.692 0.176 RESID 23 (N): C 175.507 175.507 176.470 -0.963 RESID 23 (N): CA 51.416 51.416 52.814 -1.398 RESID 23 (N): CB 38.712 38.712 39.542 -0.830 RESID 23 (N): H 8.612 8.612 8.349 0.263 RESID 24 (E): N 118.801 118.801 121.277 -2.476 RESID 24 (E): HA 3.874 3.874 4.049 -0.175 RESID 24 (E): C 177.799 177.799 178.541 -0.742 RESID 24 (E): CA 60.191 60.191 60.035 0.156 RESID 24 (E): CB 29.365 29.365 29.514 -0.149 RESID 24 (E): H 8.735 8.735 8.985 -0.250 RESID 25 (E): N 119.198 119.198 119.724 -0.526 RESID 25 (E): HA 3.978 3.978 4.078 -0.100 RESID 25 (E): C 180.078 180.078 179.102 0.976 RESID 25 (E): CA 59.891 59.891 59.468 0.423 RESID 25 (E): CB 29.131 29.131 29.169 -0.038 RESID 25 (E): H 8.229 8.229 8.720 -0.491 RESID 26 (Q): N 119.646 119.646 118.376 1.270 RESID 26 (Q): HA 3.940 3.940 4.062 -0.122 RESID 26 (Q): C 178.154 178.154 178.179 -0.025 RESID 26 (Q): CA 57.893 57.893 58.572 -0.679 RESID 26 (Q): CB 28.902 28.902 28.578 0.324 RESID 26 (Q): H 8.425 8.425 8.309 0.116 RESID 27 (R): N 119.454 119.454 120.177 -0.723 RESID 27 (R): HA 3.786 3.786 4.165 -0.379 RESID 27 (R): C 177.863 177.863 178.131 -0.268 RESID 27 (R): CA 60.630 60.630 60.132 0.498 RESID 27 (R): CB 29.644 29.644 30.178 -0.534 RESID 27 (R): H 8.548 8.548 8.383 0.165 RESID 28 (N): N 116.833 116.833 117.772 -0.939 RESID 28 (N): HA 4.332 4.332 4.508 -0.176 RESID 28 (N): C 177.234 177.234 177.219 0.015 RESID 28 (N): CA 56.038 56.038 55.930 0.108 RESID 28 (N): CB 37.685 37.685 38.325 -0.640 RESID 28 (N): H 8.569 8.569 8.409 0.160 RESID 29 (A): N 122.687 122.687 123.045 -0.358 RESID 29 (A): HA 4.054 4.054 4.042 0.012 RESID 29 (A): C 181.045 181.045 179.466 1.579 RESID 29 (A): CA 55.250 55.250 54.559 0.690 RESID 29 (A): CB 17.820 17.820 18.258 -0.438 RESID 29 (A): H 7.793 7.793 7.256 0.537 RESID 30 (F): N 116.979 116.979 117.599 -0.620 RESID 30 (F): HA 4.378 4.378 4.226 0.152 RESID 30 (F): C 177.887 177.887 177.993 -0.106 RESID 30 (F): CA 62.619 62.619 61.549 1.070 RESID 30 (F): CB 39.459 39.459 38.692 0.767 RESID 30 (F): H 8.017 8.017 7.370 0.647 RESID 31 (I): N 119.553 119.553 119.128 0.425 RESID 31 (I): HA 3.778 3.778 3.628 0.150 RESID 31 (I): C 177.084 177.084 178.223 -1.139 RESID 31 (I): CA 65.645 65.645 65.165 0.480 RESID 31 (I): CB 37.115 37.115 37.510 -0.395 RESID 31 (I): H 8.372 8.372 8.196 0.176 RESID 32 (Q): N 119.108 119.108 119.623 -0.515 RESID 32 (Q): HA 3.806 3.806 3.939 -0.133 RESID 32 (Q): C 177.836 177.836 178.541 -0.705 RESID 32 (Q): CA 58.768 58.768 59.553 -0.785 RESID 32 (Q): CB 27.978 27.978 28.868 -0.890 RESID 32 (Q): H 8.389 8.389 8.215 0.174 RESID 33 (S): N 114.437 114.437 115.424 -0.987 RESID 33 (S): HA 4.212 4.212 4.282 -0.070 RESID 33 (S): C 175.469 175.469 176.678 -1.209 RESID 33 (S): CA 62.403 62.403 61.380 1.022 RESID 33 (S): CB 63.794 63.794 63.244 0.550 RESID 33 (S): H 8.078 8.078 7.795 0.283 RESID 34 (L): N 122.967 122.967 123.142 -0.175 RESID 34 (L): HA 3.910 3.910 4.240 -0.330 RESID 34 (L): C 177.506 177.506 178.054 -0.548 RESID 34 (L): CA 57.428 57.428 57.400 0.028 RESID 34 (L): CB 42.812 42.812 42.098 0.714 RESID 34 (L): H 8.495 8.495 8.289 0.206 RESID 35 (K): N 115.859 115.859 118.954 -3.095 RESID 35 (K): HA 3.813 3.813 4.192 -0.379 RESID 35 (K): C 177.628 177.628 177.949 -0.321 RESID 35 (K): CA 56.877 56.877 58.629 -1.752 RESID 35 (K): CB 32.019 32.019 32.171 -0.152 RESID 35 (K): H 7.815 7.815 7.616 0.199 RESID 36 (D): N 116.741 116.741 117.248 -0.507 RESID 36 (D): HA 4.514 4.514 4.672 -0.158 RESID 36 (D): C 177.324 177.324 176.562 0.762 RESID 36 (D): CA 56.686 56.686 56.048 0.638 RESID 36 (D): CB 40.671 40.671 42.056 -1.385 RESID 36 (D): H 7.943 7.943 7.671 0.272 RESID 37 (D): N 116.686 116.686 119.000 -2.314 RESID 37 (D): HA 5.041 5.041 5.062 -0.021 RESID 37 (D): CA 51.946 51.946 51.951 -0.005 RESID 37 (D): CB 40.523 40.523 42.041 -1.518 RESID 37 (D): H 8.125 8.125 7.969 0.156 RESID 38 (P): HA 4.583 4.583 4.494 0.089 RESID 38 (P): C 179.200 179.200 178.547 0.653 RESID 38 (P): CA 64.537 64.537 64.520 0.017 RESID 38 (P): CB 31.886 31.886 31.996 -0.110 RESID 39 (S): N 114.963 114.963 113.662 1.301 RESID 39 (S): HA 4.178 4.178 4.240 -0.062 RESID 39 (S): C 176.151 176.151 175.859 0.292 RESID 39 (S): CA 61.197 61.197 60.672 0.525 RESID 39 (S): CB 62.729 62.729 62.436 0.293 RESID 39 (S): H 8.315 8.315 8.472 -0.157 RESID 40 (Q): N 120.058 120.058 119.853 0.205 RESID 40 (Q): HA 4.660 4.660 4.414 0.246 RESID 40 (Q): C 176.192 176.192 177.246 -1.054 RESID 40 (Q): CA 54.981 54.981 55.633 -0.652 RESID 40 (Q): CB 28.168 28.168 27.911 0.257 RESID 40 (Q): H 7.820 7.820 7.865 -0.045 RESID 41 (S): N 115.553 115.553 117.029 -1.476 RESID 41 (S): HA 3.845 3.845 4.078 -0.233 RESID 41 (S): C 174.181 174.181 175.538 -1.357 RESID 41 (S): CA 63.957 63.957 61.580 2.377 RESID 41 (S): CB 63.191 63.191 62.482 0.709 RESID 41 (S): H 7.666 7.666 7.718 -0.052 RESID 42 (A): N 122.360 122.360 122.196 0.164 RESID 42 (A): HA 4.123 4.123 4.175 -0.052 RESID 42 (A): C 180.996 180.996 178.845 2.151 RESID 42 (A): CA 55.563 55.563 54.053 1.510 RESID 42 (A): CB 18.056 18.056 19.093 -1.038 RESID 42 (A): H 8.556 8.556 7.705 0.851 RESID 43 (N): N 118.974 118.974 118.845 0.129 RESID 43 (N): HA 4.519 4.519 4.543 -0.024 RESID 43 (N): C 177.972 177.972 177.756 0.216 RESID 43 (N): CA 55.854 55.854 56.445 -0.591 RESID 43 (N): CB 38.149 38.149 38.357 -0.208 RESID 43 (N): H 7.950 7.950 7.568 0.382 RESID 44 (L): N 122.070 122.070 120.499 1.571 RESID 44 (L): HA 4.189 4.189 4.369 -0.180 RESID 44 (L): C 178.332 178.332 179.359 -1.027 RESID 44 (L): CA 57.834 57.834 57.945 -0.111 RESID 44 (L): CB 42.351 42.351 41.794 0.557 RESID 44 (L): H 8.789 8.789 8.545 0.244 RESID 45 (L): N 118.621 118.621 119.344 -0.723 RESID 45 (L): HA 3.805 3.805 3.716 0.089 RESID 45 (L): C 177.832 177.832 178.522 -0.690 RESID 45 (L): CA 57.885 57.885 57.731 0.154 RESID 45 (L): CB 41.806 41.806 41.567 0.239 RESID 45 (L): H 8.283 8.283 7.499 0.784 RESID 46 (A): N 119.525 119.525 120.554 -1.029 RESID 46 (A): HA 4.010 4.010 3.881 0.129 RESID 46 (A): C 181.250 181.250 180.007 1.243 RESID 46 (A): CA 55.296 55.296 55.087 0.209 RESID 46 (A): CB 17.951 17.951 18.030 -0.079 RESID 46 (A): H 7.640 7.640 7.779 -0.139 RESID 47 (E): N 119.572 119.572 118.139 1.433 RESID 47 (E): HA 4.030 4.030 4.120 -0.090 RESID 47 (E): C 178.895 178.895 178.836 0.059 RESID 47 (E): CA 59.166 59.166 58.912 0.254 RESID 47 (E): CB 29.538 29.538 29.845 -0.307 RESID 47 (E): H 8.139 8.139 8.408 -0.269 RESID 48 (A): N 123.953 123.953 122.746 1.207 RESID 48 (A): HA 3.527 3.527 3.792 -0.265 RESID 48 (A): C 179.636 179.636 179.189 0.447 RESID 48 (A): CA 55.516 55.516 54.493 1.023 RESID 48 (A): CB 17.245 17.245 17.730 -0.485 RESID 48 (A): H 8.468 8.468 7.605 0.863 RESID 49 (K): N 117.926 117.926 118.265 -0.339 RESID 49 (K): HA 3.739 3.739 3.899 -0.160 RESID 49 (K): C 178.761 178.761 178.729 0.032 RESID 49 (K): CA 60.392 60.392 59.721 0.671 RESID 49 (K): CB 32.089 32.089 32.284 -0.195 RESID 49 (K): H 8.459 8.459 8.407 0.052 RESID 50 (K): N 120.194 120.194 119.718 0.476 RESID 50 (K): HA 4.088 4.088 4.072 0.016 RESID 50 (K): C 179.859 179.859 178.906 0.953 RESID 50 (K): CA 59.735 59.735 59.161 0.574 RESID 50 (K): CB 32.462 32.462 32.539 -0.077 RESID 50 (K): H 7.702 7.702 7.689 0.013 RESID 51 (L): N 122.126 122.126 119.877 2.249 RESID 51 (L): HA 4.127 4.127 4.104 0.023 RESID 51 (L): C 178.123 178.123 178.403 -0.280 RESID 51 (L): CA 57.597 57.597 57.195 0.402 RESID 51 (L): CB 42.352 42.352 41.896 0.456 RESID 51 (L): H 8.023 8.023 7.653 0.370 RESID 52 (N): N 116.675 116.675 116.896 -0.221 RESID 52 (N): HA 3.935 3.935 4.378 -0.443 RESID 52 (N): C 177.668 177.668 176.347 1.321 RESID 52 (N): CA 57.917 57.917 56.280 1.637 RESID 52 (N): CB 41.936 41.936 38.681 3.255 RESID 52 (N): H 8.537 8.537 8.212 0.325 RESID 53 (D): N 118.725 118.725 117.604 1.121 RESID 53 (D): HA 4.444 4.444 4.592 -0.148 RESID 53 (D): C 178.936 178.936 176.642 2.294 RESID 53 (D): CA 56.933 56.933 55.513 1.420 RESID 53 (D): CB 40.095 40.095 41.310 -1.216 RESID 53 (D): H 8.220 8.220 7.687 0.533 RESID 54 (A): N 122.872 122.872 120.879 1.993 RESID 54 (A): HA 4.232 4.232 4.176 0.056 RESID 54 (A): C 179.354 179.354 179.050 0.304 RESID 54 (A): CA 54.341 54.341 54.199 0.142 RESID 54 (A): CB 18.605 18.605 19.332 -0.727 RESID 54 (A): H 8.037 8.037 7.380 0.657 RESID 55 (Q): N 115.052 115.052 116.503 -1.451 RESID 55 (Q): HA 4.378 4.378 4.349 0.029 RESID 55 (Q): C 174.116 174.116 175.253 -1.137 RESID 55 (Q): CA 54.954 54.954 55.016 -0.062 RESID 55 (Q): CB 28.224 28.224 29.340 -1.116 RESID 55 (Q): H 7.512 7.512 7.864 -0.352 RESID 56 (A): N 124.556 124.556 123.898 0.658 RESID 56 (A): HA 4.348 4.348 4.342 0.006 RESID 56 (A): CA 51.037 51.037 50.843 0.194 RESID 56 (A): CB 17.979 17.979 18.597 -0.618 RESID 56 (A): H 7.100 7.100 7.392 -0.292 RESID 57 (P): HA 4.412 4.412 4.494 -0.082 RESID 57 (P): C 176.151 176.151 176.308 -0.157 RESID 57 (P): CA 63.283 63.283 62.518 0.765 RESID 57 (P): CB 31.993 31.993 32.186 -0.193 N HA C CA CB H RESID 3 (N): 3.731 0.493 -0.073 0.050 0.398 0.505 RESID 4 (K): 2.041 0.204 0.609 -0.001 1.207 0.484 RESID 5 (F): 4.656 ----- 0.515 -0.346 4.365 0.571 RESID 6 (N): 1.467 0.208 -0.501 -1.161 0.035 0.141 RESID 7 (K): 0.500 -0.144 -0.014 -0.488 -0.154 -0.244 RESID 8 (E): 2.312 -0.037 0.474 -0.140 0.312 -0.515 RESID 9 (Q): 4.740 -0.053 -0.706 0.808 0.222 0.551 RESID 10 (Q): -0.453 -0.739 -1.188 -0.070 0.056 0.165 RESID 11 (N): -2.454 -0.219 0.361 0.040 0.343 -0.075 RESID 12 (A): -1.052 0.010 -1.292 0.295 -0.122 0.128 RESID 13 (F): -2.126 -0.391 -1.356 -0.155 -0.008 0.668 RESID 14 (Y): -1.323 -0.085 0.454 -1.262 -0.754 0.239 RESID 15 (E): 1.407 0.124 1.037 1.617 0.854 -0.234 RESID 16 (I): 1.293 -0.417 0.194 1.554 -0.541 0.902 RESID 17 (L): -1.540 -0.420 -1.285 0.498 0.288 0.177 RESID 18 (H): -5.065 0.164 -0.712 -1.261 0.333 -0.805 RESID 19 (L): 1.710 0.144 ----- -0.562 -1.052 -0.417 RESID 20 (P): ----- -0.025 0.534 0.115 0.385 ----- RESID 21 (N): -2.953 0.490 0.772 -1.360 0.349 0.657 RESID 22 (L): -4.752 0.103 1.754 -0.536 -0.569 -1.545 RESID 23 (N): -2.383 0.176 -0.963 -1.398 -0.830 0.263 RESID 24 (E): -2.476 -0.175 -0.742 0.156 -0.149 -0.250 RESID 25 (E): -0.526 -0.100 0.976 0.423 -0.038 -0.491 RESID 26 (Q): 1.270 -0.122 -0.025 -0.679 0.324 0.116 RESID 27 (R): -0.723 -0.379 -0.268 0.498 -0.534 0.165 RESID 28 (N): -0.939 -0.176 0.015 0.108 -0.640 0.160 RESID 29 (A): -0.358 0.012 1.579 0.690 -0.438 0.537 RESID 30 (F): -0.620 0.152 -0.106 1.070 0.767 0.647 RESID 31 (I): 0.425 0.150 -1.139 0.480 -0.395 0.176 RESID 32 (Q): -0.515 -0.133 -0.705 -0.785 -0.890 0.174 RESID 33 (S): -0.987 -0.070 -1.209 1.022 0.550 0.283 RESID 34 (L): -0.175 -0.330 -0.548 0.028 0.714 0.206 RESID 35 (K): -3.095 -0.379 -0.321 -1.752 -0.152 0.199 RESID 36 (D): -0.507 -0.158 0.762 0.638 -1.385 0.272 RESID 37 (D): -2.314 -0.021 ----- -0.005 -1.518 0.156 RESID 38 (P): ----- 0.089 0.653 0.017 -0.110 ----- RESID 39 (S): 1.301 -0.062 0.292 0.525 0.293 -0.157 RESID 40 (Q): 0.205 0.246 -1.054 -0.652 0.257 -0.045 RESID 41 (S): -1.476 -0.233 -1.357 2.377 0.709 -0.052 RESID 42 (A): 0.164 -0.052 2.151 1.510 -1.038 0.851 RESID 43 (N): 0.129 -0.024 0.216 -0.591 -0.208 0.382 RESID 44 (L): 1.571 -0.180 -1.027 -0.111 0.557 0.244 RESID 45 (L): -0.723 0.089 -0.690 0.154 0.239 0.784 RESID 46 (A): -1.029 0.129 1.243 0.209 -0.079 -0.139 RESID 47 (E): 1.433 -0.090 0.059 0.254 -0.307 -0.269 RESID 48 (A): 1.207 -0.265 0.447 1.023 -0.485 0.863 RESID 49 (K): -0.339 -0.160 0.032 0.671 -0.195 0.052 RESID 50 (K): 0.476 0.016 0.953 0.574 -0.077 0.013 RESID 51 (L): 2.249 0.023 -0.280 0.402 0.456 0.370 RESID 52 (N): -0.221 -0.443 1.321 1.637 3.255 0.325 RESID 53 (D): 1.121 -0.148 2.294 1.420 -1.216 0.533 RESID 54 (A): 1.993 0.056 0.304 0.142 -0.727 0.657 RESID 55 (Q): -1.451 0.029 -1.137 -0.062 -1.116 -0.352 RESID 56 (A): 0.658 0.006 ----- 0.194 -0.618 -0.292 RESID 57 (P): ----- -0.082 -0.157 0.765 -0.193 ----- DATA CS_STAT_INFO N RMS: 2.072 ppm Count: 53 Average Difference: -0.001 +/- 2.091 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 54 Average Difference: 0.059 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 53 Average Difference: -0.015 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 56 Average Difference: -0.148 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 56 Average Difference: -0.007 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 53 Average Difference: -0.159 +/- 0.454 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 118.933 6.424 RESID 2 (D): C 175.535 175.535 176.444 -0.909 RESID 2 (D): CA 54.307 54.307 54.496 -0.189 RESID 2 (D): CB 41.470 41.470 41.149 0.321 RESID 2 (D): H 8.762 8.762 8.268 0.494 RESID 3 (N): N 120.441 120.441 118.783 1.658 RESID 3 (N): HA 4.700 4.700 4.062 0.638 RESID 3 (N): C 175.246 175.246 175.956 -0.710 RESID 3 (N): CA 53.289 53.289 54.758 -1.469 RESID 3 (N): CB 39.086 39.086 38.268 0.818 RESID 3 (N): H 8.548 8.548 8.390 0.158 RESID 4 (K): N 121.461 121.461 117.379 4.082 RESID 4 (K): HA 4.215 4.215 4.195 0.020 RESID 4 (K): C 176.404 176.404 176.655 -0.251 RESID 4 (K): CA 56.853 56.853 56.512 0.341 RESID 4 (K): CB 32.780 32.780 32.264 0.516 RESID 4 (K): H 8.337 8.337 7.681 0.656 RESID 5 (F): N 119.538 119.538 116.603 2.935 RESID 5 (F): C 175.433 175.433 175.088 0.345 RESID 5 (F): CA 57.792 57.792 58.400 -0.608 RESID 5 (F): CB 40.067 40.067 36.111 3.955 RESID 5 (F): H 8.277 8.277 7.551 0.726 RESID 6 (N): N 121.168 121.168 120.186 0.982 RESID 6 (N): HA 4.817 4.817 4.606 0.211 RESID 6 (N): C 175.884 175.884 176.523 -0.639 RESID 6 (N): CA 52.785 52.785 53.391 -0.606 RESID 6 (N): CB 39.371 39.371 39.237 0.133 RESID 6 (N): H 8.443 8.443 8.219 0.224 RESID 7 (K): N 121.688 121.688 121.325 0.363 RESID 7 (K): HA 3.945 3.945 4.167 -0.222 RESID 7 (K): C 178.196 178.196 178.464 -0.268 RESID 7 (K): CA 58.901 58.901 59.239 -0.338 RESID 7 (K): CB 32.125 32.125 32.410 -0.285 RESID 7 (K): H 8.460 8.460 8.567 -0.107 RESID 8 (E): N 119.926 119.926 118.429 1.497 RESID 8 (E): HA 4.081 4.081 3.972 0.109 RESID 8 (E): C 179.894 179.894 178.880 1.014 RESID 8 (E): CA 59.839 59.839 59.734 0.105 RESID 8 (E): CB 28.941 28.941 29.016 -0.075 RESID 8 (E): H 8.386 8.386 8.876 -0.490 RESID 9 (Q): N 121.401 121.401 117.877 3.524 RESID 9 (Q): HA 4.097 4.097 4.115 -0.018 RESID 9 (Q): C 177.324 177.324 178.275 -0.951 RESID 9 (Q): CA 59.383 59.383 58.952 0.431 RESID 9 (Q): CB 28.869 28.869 28.521 0.348 RESID 9 (Q): H 8.307 8.307 8.693 -0.386 RESID 10 (Q): N 120.060 120.060 119.776 0.284 RESID 10 (Q): HA 3.222 3.222 4.091 -0.869 RESID 10 (Q): C 176.888 176.888 178.331 -1.443 RESID 10 (Q): CA 58.949 58.949 58.972 -0.023 RESID 10 (Q): CB 28.841 28.841 28.733 0.108 RESID 10 (Q): H 8.040 8.040 7.909 0.131 RESID 11 (N): N 116.214 116.214 119.032 -2.818 RESID 11 (N): HA 4.350 4.350 4.587 -0.237 RESID 11 (N): C 177.828 177.828 177.607 0.221 RESID 11 (N): CA 56.257 56.257 56.126 0.131 RESID 11 (N): CB 38.210 38.210 38.001 0.209 RESID 11 (N): H 8.366 8.366 8.589 -0.223 RESID 12 (A): N 121.429 121.429 122.557 -1.128 RESID 12 (A): HA 4.009 4.009 4.076 -0.067 RESID 12 (A): C 177.850 177.850 179.249 -1.399 RESID 12 (A): CA 55.293 55.293 54.814 0.479 RESID 12 (A): CB 18.321 18.321 18.413 -0.092 RESID 12 (A): H 7.915 7.915 8.018 -0.103 RESID 13 (F): N 118.052 118.052 119.572 -1.520 RESID 13 (F): HA 3.573 3.573 4.022 -0.449 RESID 13 (F): C 175.832 175.832 177.142 -1.310 RESID 13 (F): CA 61.855 61.855 61.713 0.142 RESID 13 (F): CB 38.917 38.917 38.991 -0.074 RESID 13 (F): H 8.097 8.097 7.444 0.653 RESID 14 (Y): N 116.000 116.000 117.954 -1.954 RESID 14 (Y): HA 3.985 3.985 3.986 -0.001 RESID 14 (Y): C 178.860 178.860 178.370 0.490 RESID 14 (Y): CA 59.795 59.795 62.126 -2.331 RESID 14 (Y): CB 36.980 36.980 37.720 -0.740 RESID 14 (Y): H 8.040 8.040 7.721 0.319 RESID 15 (E): N 118.737 118.737 118.110 0.627 RESID 15 (E): HA 3.971 3.971 3.851 0.120 RESID 15 (E): C 180.184 180.184 178.899 1.285 RESID 15 (E): CA 60.607 60.607 59.046 1.561 RESID 15 (E): CB 29.722 29.722 29.274 0.448 RESID 15 (E): H 8.244 8.244 8.386 -0.142 RESID 16 (I): N 119.695 119.695 118.472 1.223 RESID 16 (I): HA 3.353 3.353 3.781 -0.428 RESID 16 (I): C 177.760 177.760 177.478 0.282 RESID 16 (I): CA 65.654 65.654 64.022 1.632 RESID 16 (I): CB 37.403 37.403 38.100 -0.697 RESID 16 (I): H 8.336 8.336 7.408 0.928 RESID 17 (L): N 117.709 117.709 119.624 -1.915 RESID 17 (L): HA 3.553 3.553 3.930 -0.377 RESID 17 (L): C 176.565 176.565 177.805 -1.240 RESID 17 (L): CA 57.559 57.559 57.050 0.509 RESID 17 (L): CB 41.838 41.838 41.610 0.228 RESID 17 (L): H 7.738 7.738 7.528 0.210 RESID 18 (H): N 110.934 110.934 115.636 -4.702 RESID 18 (H): HA 4.497 4.497 4.344 0.153 RESID 18 (H): C 175.243 175.243 175.914 -0.671 RESID 18 (H): CA 56.056 56.056 57.181 -1.125 RESID 18 (H): CB 30.648 30.648 30.152 0.496 RESID 18 (H): H 7.150 7.150 8.061 -0.911 RESID 19 (L): N 123.586 123.586 122.336 1.250 RESID 19 (L): HA 4.418 4.418 4.304 0.114 RESID 19 (L): CA 53.476 53.476 53.804 -0.328 RESID 19 (L): CB 40.322 40.322 41.429 -1.107 RESID 19 (L): H 7.249 7.249 7.710 -0.461 RESID 20 (P): HA 4.431 4.431 4.435 -0.004 RESID 20 (P): C 178.092 178.092 177.574 0.518 RESID 20 (P): CA 64.897 64.897 64.726 0.171 RESID 20 (P): CB 32.572 32.572 32.275 0.297 RESID 21 (N): N 113.952 113.952 116.403 -2.451 RESID 21 (N): HA 5.009 5.009 4.520 0.489 RESID 21 (N): C 176.397 176.397 175.654 0.743 RESID 21 (N): CA 52.629 52.629 54.010 -1.381 RESID 21 (N): CB 38.810 38.810 38.406 0.404 RESID 21 (N): H 8.871 8.871 8.105 0.766 RESID 22 (L): N 117.526 117.526 121.797 -4.271 RESID 22 (L): HA 4.401 4.401 4.329 0.072 RESID 22 (L): C 176.879 176.879 175.122 1.757 RESID 22 (L): CA 54.457 54.457 54.561 -0.104 RESID 22 (L): CB 42.520 42.520 43.407 -0.887 RESID 22 (L): H 6.563 6.563 8.037 -1.474 RESID 23 (N): N 120.219 120.219 120.583 -0.364 RESID 23 (N): HA 4.868 4.868 4.799 0.069 RESID 23 (N): C 175.507 175.507 176.518 -1.011 RESID 23 (N): CA 51.416 51.416 52.422 -1.006 RESID 23 (N): CB 38.712 38.712 39.892 -1.180 RESID 23 (N): H 8.612 8.612 8.433 0.179 RESID 24 (E): N 118.801 118.801 122.263 -3.462 RESID 24 (E): HA 3.874 3.874 3.927 -0.053 RESID 24 (E): C 177.799 177.799 178.156 -0.357 RESID 24 (E): CA 60.191 60.191 60.419 -0.228 RESID 24 (E): CB 29.365 29.365 29.289 0.076 RESID 24 (E): H 8.735 8.735 9.021 -0.286 RESID 25 (E): N 119.198 119.198 118.707 0.491 RESID 25 (E): HA 3.978 3.978 4.059 -0.081 RESID 25 (E): C 180.078 180.078 179.163 0.915 RESID 25 (E): CA 59.891 59.891 59.536 0.355 RESID 25 (E): CB 29.131 29.131 28.665 0.466 RESID 25 (E): H 8.229 8.229 8.774 -0.545 RESID 26 (Q): N 119.646 119.646 117.937 1.709 RESID 26 (Q): HA 3.940 3.940 4.048 -0.108 RESID 26 (Q): C 178.154 178.154 178.452 -0.298 RESID 26 (Q): CA 57.893 57.893 58.258 -0.365 RESID 26 (Q): CB 28.902 28.902 28.525 0.377 RESID 26 (Q): H 8.425 8.425 7.640 0.785 RESID 27 (R): N 119.454 119.454 120.629 -1.175 RESID 27 (R): HA 3.786 3.786 4.193 -0.407 RESID 27 (R): C 177.863 177.863 178.475 -0.612 RESID 27 (R): CA 60.630 60.630 59.542 1.088 RESID 27 (R): CB 29.644 29.644 30.111 -0.467 RESID 27 (R): H 8.548 8.548 8.407 0.141 RESID 28 (N): N 116.833 116.833 117.275 -0.442 RESID 28 (N): HA 4.332 4.332 4.547 -0.215 RESID 28 (N): C 177.234 177.234 177.216 0.018 RESID 28 (N): CA 56.038 56.038 55.677 0.361 RESID 28 (N): CB 37.685 37.685 38.495 -0.810 RESID 28 (N): H 8.569 8.569 8.366 0.203 RESID 29 (A): N 122.687 122.687 123.471 -0.784 RESID 29 (A): HA 4.054 4.054 4.100 -0.046 RESID 29 (A): C 181.045 181.045 179.004 2.041 RESID 29 (A): CA 55.250 55.250 54.572 0.678 RESID 29 (A): CB 17.820 17.820 18.326 -0.506 RESID 29 (A): H 7.793 7.793 7.609 0.184 RESID 30 (F): N 116.979 116.979 118.673 -1.694 RESID 30 (F): HA 4.378 4.378 4.237 0.141 RESID 30 (F): C 177.887 177.887 177.903 -0.016 RESID 30 (F): CA 62.619 62.619 61.677 0.942 RESID 30 (F): CB 39.459 39.459 38.871 0.588 RESID 30 (F): H 8.017 8.017 7.675 0.342 RESID 31 (I): N 119.553 119.553 118.670 0.883 RESID 31 (I): HA 3.778 3.778 3.628 0.150 RESID 31 (I): C 177.084 177.084 177.984 -0.900 RESID 31 (I): CA 65.645 65.645 65.418 0.227 RESID 31 (I): CB 37.115 37.115 37.549 -0.434 RESID 31 (I): H 8.372 8.372 8.475 -0.103 RESID 32 (Q): N 119.108 119.108 119.607 -0.499 RESID 32 (Q): HA 3.806 3.806 4.004 -0.198 RESID 32 (Q): C 177.836 177.836 178.609 -0.773 RESID 32 (Q): CA 58.768 58.768 59.512 -0.744 RESID 32 (Q): CB 27.978 27.978 28.651 -0.673 RESID 32 (Q): H 8.389 8.389 7.784 0.605 RESID 33 (S): N 114.437 114.437 114.651 -0.214 RESID 33 (S): HA 4.212 4.212 4.328 -0.116 RESID 33 (S): C 175.469 175.469 176.856 -1.387 RESID 33 (S): CA 62.403 62.403 61.231 1.172 RESID 33 (S): CB 63.794 63.794 62.819 0.975 RESID 33 (S): H 8.078 8.078 7.798 0.280 RESID 34 (L): N 122.967 122.967 124.395 -1.428 RESID 34 (L): HA 3.910 3.910 4.231 -0.321 RESID 34 (L): C 177.506 177.506 178.282 -0.776 RESID 34 (L): CA 57.428 57.428 57.472 -0.044 RESID 34 (L): CB 42.812 42.812 42.161 0.651 RESID 34 (L): H 8.495 8.495 8.194 0.301 RESID 35 (K): N 115.859 115.859 118.727 -2.868 RESID 35 (K): HA 3.813 3.813 4.116 -0.303 RESID 35 (K): C 177.628 177.628 177.969 -0.341 RESID 35 (K): CA 56.877 56.877 58.876 -1.999 RESID 35 (K): CB 32.019 32.019 32.131 -0.112 RESID 35 (K): H 7.815 7.815 8.070 -0.255 RESID 36 (D): N 116.741 116.741 117.202 -0.461 RESID 36 (D): HA 4.514 4.514 4.589 -0.075 RESID 36 (D): C 177.324 177.324 175.684 1.640 RESID 36 (D): CA 56.686 56.686 55.670 1.016 RESID 36 (D): CB 40.671 40.671 42.052 -1.381 RESID 36 (D): H 7.943 7.943 7.712 0.231 RESID 37 (D): N 116.686 116.686 119.410 -2.724 RESID 37 (D): HA 5.041 5.041 5.061 -0.020 RESID 37 (D): CA 51.946 51.946 52.023 -0.077 RESID 37 (D): CB 40.523 40.523 42.001 -1.478 RESID 37 (D): H 8.125 8.125 7.834 0.291 RESID 38 (P): HA 4.583 4.583 4.491 0.092 RESID 38 (P): C 179.200 179.200 178.240 0.960 RESID 38 (P): CA 64.537 64.537 64.743 -0.205 RESID 38 (P): CB 31.886 31.886 31.941 -0.055 RESID 39 (S): N 114.963 114.963 113.409 1.554 RESID 39 (S): HA 4.178 4.178 4.235 -0.057 RESID 39 (S): C 176.151 176.151 175.983 0.168 RESID 39 (S): CA 61.197 61.197 60.507 0.690 RESID 39 (S): CB 62.729 62.729 61.731 0.998 RESID 39 (S): H 8.315 8.315 8.538 -0.223 RESID 40 (Q): N 120.058 120.058 120.402 -0.344 RESID 40 (Q): HA 4.660 4.660 4.588 0.072 RESID 40 (Q): C 176.192 176.192 177.296 -1.104 RESID 40 (Q): CA 54.981 54.981 55.537 -0.556 RESID 40 (Q): CB 28.168 28.168 28.076 0.092 RESID 40 (Q): H 7.820 7.820 7.998 -0.178 RESID 41 (S): N 115.553 115.553 116.987 -1.434 RESID 41 (S): HA 3.845 3.845 4.093 -0.248 RESID 41 (S): C 174.181 174.181 175.456 -1.275 RESID 41 (S): CA 63.957 63.957 61.625 2.332 RESID 41 (S): CB 63.191 63.191 62.385 0.806 RESID 41 (S): H 7.666 7.666 7.894 -0.228 RESID 42 (A): N 122.360 122.360 122.352 0.008 RESID 42 (A): HA 4.123 4.123 4.192 -0.069 RESID 42 (A): C 180.996 180.996 178.865 2.131 RESID 42 (A): CA 55.563 55.563 54.012 1.551 RESID 42 (A): CB 18.056 18.056 19.063 -1.007 RESID 42 (A): H 8.556 8.556 8.040 0.516 RESID 43 (N): N 118.974 118.974 118.871 0.103 RESID 43 (N): HA 4.519 4.519 4.527 -0.008 RESID 43 (N): C 177.972 177.972 177.738 0.234 RESID 43 (N): CA 55.854 55.854 56.144 -0.290 RESID 43 (N): CB 38.149 38.149 38.484 -0.335 RESID 43 (N): H 7.950 7.950 7.687 0.263 RESID 44 (L): N 122.070 122.070 120.541 1.529 RESID 44 (L): HA 4.189 4.189 4.361 -0.172 RESID 44 (L): C 178.332 178.332 179.234 -0.902 RESID 44 (L): CA 57.834 57.834 58.084 -0.250 RESID 44 (L): CB 42.351 42.351 41.837 0.514 RESID 44 (L): H 8.789 8.789 8.594 0.195 RESID 45 (L): N 118.621 118.621 119.324 -0.703 RESID 45 (L): HA 3.805 3.805 3.732 0.073 RESID 45 (L): C 177.832 177.832 178.528 -0.696 RESID 45 (L): CA 57.885 57.885 57.670 0.215 RESID 45 (L): CB 41.806 41.806 41.587 0.219 RESID 45 (L): H 8.283 8.283 7.500 0.783 RESID 46 (A): N 119.525 119.525 120.575 -1.050 RESID 46 (A): HA 4.010 4.010 3.895 0.115 RESID 46 (A): C 181.250 181.250 179.984 1.266 RESID 46 (A): CA 55.296 55.296 55.090 0.206 RESID 46 (A): CB 17.951 17.951 18.048 -0.097 RESID 46 (A): H 7.640 7.640 7.751 -0.111 RESID 47 (E): N 119.572 119.572 118.246 1.326 RESID 47 (E): HA 4.030 4.030 4.122 -0.092 RESID 47 (E): C 178.895 178.895 178.842 0.053 RESID 47 (E): CA 59.166 59.166 58.875 0.291 RESID 47 (E): CB 29.538 29.538 29.849 -0.311 RESID 47 (E): H 8.139 8.139 8.419 -0.280 RESID 48 (A): N 123.953 123.953 122.495 1.458 RESID 48 (A): HA 3.527 3.527 3.803 -0.276 RESID 48 (A): C 179.636 179.636 179.152 0.484 RESID 48 (A): CA 55.516 55.516 54.428 1.088 RESID 48 (A): CB 17.245 17.245 17.765 -0.520 RESID 48 (A): H 8.468 8.468 7.666 0.802 RESID 49 (K): N 117.926 117.926 118.330 -0.404 RESID 49 (K): HA 3.739 3.739 3.931 -0.192 RESID 49 (K): C 178.761 178.761 178.638 0.123 RESID 49 (K): CA 60.392 60.392 59.640 0.752 RESID 49 (K): CB 32.089 32.089 32.352 -0.263 RESID 49 (K): H 8.459 8.459 8.413 0.046 RESID 50 (K): N 120.194 120.194 119.456 0.738 RESID 50 (K): HA 4.088 4.088 4.070 0.018 RESID 50 (K): C 179.859 179.859 178.360 1.499 RESID 50 (K): CA 59.735 59.735 59.051 0.684 RESID 50 (K): CB 32.462 32.462 32.504 -0.042 RESID 50 (K): H 7.702 7.702 7.756 -0.054 RESID 51 (L): N 122.126 122.126 119.241 2.885 RESID 51 (L): HA 4.127 4.127 4.238 -0.111 RESID 51 (L): C 178.123 178.123 178.195 -0.072 RESID 51 (L): CA 57.597 57.597 56.806 0.791 RESID 51 (L): CB 42.352 42.352 42.261 0.090 RESID 51 (L): H 8.023 8.023 7.433 0.590 RESID 52 (N): N 116.675 116.675 117.355 -0.680 RESID 52 (N): HA 3.935 3.935 4.402 -0.467 RESID 52 (N): C 177.668 177.668 176.941 0.727 RESID 52 (N): CA 57.917 57.917 56.256 1.661 RESID 52 (N): CB 41.936 41.936 38.612 3.324 RESID 52 (N): H 8.537 8.537 8.335 0.202 RESID 53 (D): N 118.725 118.725 118.445 0.280 RESID 53 (D): HA 4.444 4.444 4.567 -0.123 RESID 53 (D): C 178.936 178.936 177.173 1.763 RESID 53 (D): CA 56.933 56.933 55.498 1.435 RESID 53 (D): CB 40.095 40.095 41.099 -1.004 RESID 53 (D): H 8.220 8.220 7.973 0.247 RESID 54 (A): N 122.872 122.872 121.291 1.581 RESID 54 (A): HA 4.232 4.232 4.111 0.121 RESID 54 (A): C 179.354 179.354 178.856 0.498 RESID 54 (A): CA 54.341 54.341 54.150 0.191 RESID 54 (A): CB 18.605 18.605 19.122 -0.517 RESID 54 (A): H 8.037 8.037 7.226 0.811 RESID 55 (Q): N 115.052 115.052 116.343 -1.291 RESID 55 (Q): HA 4.378 4.378 4.346 0.032 RESID 55 (Q): C 174.116 174.116 175.427 -1.311 RESID 55 (Q): CA 54.954 54.954 55.092 -0.138 RESID 55 (Q): CB 28.224 28.224 29.368 -1.144 RESID 55 (Q): H 7.512 7.512 7.837 -0.325 RESID 56 (A): N 124.556 124.556 124.414 0.142 RESID 56 (A): HA 4.348 4.348 4.305 0.043 RESID 56 (A): CA 51.037 51.037 51.026 0.011 RESID 56 (A): CB 17.979 17.979 18.533 -0.554 RESID 56 (A): H 7.100 7.100 7.339 -0.239 RESID 57 (P): HA 4.412 4.412 4.528 -0.116 RESID 57 (P): C 176.151 176.151 176.948 -0.797 RESID 57 (P): CA 63.283 63.283 62.133 1.150 RESID 57 (P): CB 31.993 31.993 32.117 -0.124 N HA C CA CB H RESID 3 (N): 1.658 0.638 -0.710 -1.469 0.818 0.158 RESID 4 (K): 4.082 0.020 -0.251 0.341 0.516 0.656 RESID 5 (F): 2.935 ----- 0.345 -0.608 3.955 0.726 RESID 6 (N): 0.982 0.211 -0.639 -0.606 0.133 0.224 RESID 7 (K): 0.363 -0.222 -0.268 -0.338 -0.285 -0.107 RESID 8 (E): 1.497 0.109 1.014 0.105 -0.075 -0.490 RESID 9 (Q): 3.524 -0.018 -0.951 0.431 0.348 -0.386 RESID 10 (Q): 0.284 -0.869 -1.443 -0.023 0.108 0.131 RESID 11 (N): -2.818 -0.237 0.221 0.131 0.209 -0.223 RESID 12 (A): -1.128 -0.067 -1.399 0.479 -0.092 -0.103 RESID 13 (F): -1.520 -0.449 -1.310 0.142 -0.074 0.653 RESID 14 (Y): -1.954 -0.001 0.490 -2.331 -0.740 0.319 RESID 15 (E): 0.627 0.120 1.285 1.561 0.448 -0.142 RESID 16 (I): 1.223 -0.428 0.282 1.632 -0.697 0.928 RESID 17 (L): -1.915 -0.377 -1.240 0.509 0.228 0.210 RESID 18 (H): -4.702 0.153 -0.671 -1.125 0.496 -0.911 RESID 19 (L): 1.250 0.114 ----- -0.328 -1.107 -0.461 RESID 20 (P): ----- -0.004 0.518 0.171 0.297 ----- RESID 21 (N): -2.451 0.489 0.743 -1.381 0.404 0.766 RESID 22 (L): -4.271 0.072 1.757 -0.104 -0.887 -1.474 RESID 23 (N): -0.364 0.069 -1.011 -1.006 -1.180 0.179 RESID 24 (E): -3.462 -0.053 -0.357 -0.228 0.076 -0.286 RESID 25 (E): 0.491 -0.081 0.915 0.355 0.466 -0.545 RESID 26 (Q): 1.709 -0.108 -0.298 -0.365 0.377 0.785 RESID 27 (R): -1.175 -0.407 -0.612 1.088 -0.467 0.141 RESID 28 (N): -0.442 -0.215 0.018 0.361 -0.810 0.203 RESID 29 (A): -0.784 -0.046 2.041 0.678 -0.506 0.184 RESID 30 (F): -1.694 0.141 -0.016 0.942 0.588 0.342 RESID 31 (I): 0.883 0.150 -0.900 0.227 -0.434 -0.103 RESID 32 (Q): -0.499 -0.198 -0.773 -0.744 -0.673 0.605 RESID 33 (S): -0.214 -0.116 -1.387 1.172 0.975 0.280 RESID 34 (L): -1.428 -0.321 -0.776 -0.044 0.651 0.301 RESID 35 (K): -2.868 -0.303 -0.341 -1.999 -0.112 -0.255 RESID 36 (D): -0.461 -0.075 1.640 1.016 -1.381 0.231 RESID 37 (D): -2.724 -0.020 ----- -0.077 -1.478 0.291 RESID 38 (P): ----- 0.092 0.960 -0.205 -0.055 ----- RESID 39 (S): 1.554 -0.057 0.168 0.690 0.998 -0.223 RESID 40 (Q): -0.344 0.072 -1.104 -0.556 0.092 -0.178 RESID 41 (S): -1.434 -0.248 -1.275 2.332 0.806 -0.228 RESID 42 (A): 0.008 -0.069 2.131 1.551 -1.007 0.516 RESID 43 (N): 0.103 -0.008 0.234 -0.290 -0.335 0.263 RESID 44 (L): 1.529 -0.172 -0.902 -0.250 0.514 0.195 RESID 45 (L): -0.703 0.073 -0.696 0.215 0.219 0.783 RESID 46 (A): -1.050 0.115 1.266 0.206 -0.097 -0.111 RESID 47 (E): 1.326 -0.092 0.053 0.291 -0.311 -0.280 RESID 48 (A): 1.458 -0.276 0.484 1.088 -0.520 0.802 RESID 49 (K): -0.404 -0.192 0.123 0.752 -0.263 0.046 RESID 50 (K): 0.738 0.018 1.499 0.684 -0.042 -0.054 RESID 51 (L): 2.885 -0.111 -0.072 0.791 0.090 0.590 RESID 52 (N): -0.680 -0.467 0.727 1.661 3.324 0.202 RESID 53 (D): 0.280 -0.123 1.763 1.435 -1.004 0.247 RESID 54 (A): 1.581 0.121 0.498 0.191 -0.517 0.811 RESID 55 (Q): -1.291 0.032 -1.311 -0.138 -1.144 -0.325 RESID 56 (A): 0.142 0.043 ----- 0.011 -0.554 -0.239 RESID 57 (P): ----- -0.116 -0.797 1.150 -0.124 ----- DATA CS_STAT_INFO N RMS: 2.035 ppm Count: 53 Average Difference: 0.061 +/- 2.053 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 54 Average Difference: 0.068 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 53 Average Difference: 0.023 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 56 Average Difference: -0.178 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 56 Average Difference: -0.009 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 53 Average Difference: -0.116 +/- 0.469 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 120.193 5.164 RESID 2 (D): C 175.535 175.535 176.689 -1.154 RESID 2 (D): CA 54.307 54.307 55.040 -0.733 RESID 2 (D): CB 41.470 41.470 41.429 0.041 RESID 2 (D): H 8.762 8.762 8.478 0.284 RESID 3 (N): N 120.441 120.441 117.283 3.158 RESID 3 (N): HA 4.700 4.700 4.219 0.481 RESID 3 (N): C 175.246 175.246 175.322 -0.076 RESID 3 (N): CA 53.289 53.289 54.104 -0.815 RESID 3 (N): CB 39.086 39.086 38.174 0.912 RESID 3 (N): H 8.548 8.548 8.164 0.384 RESID 4 (K): N 121.461 121.461 118.860 2.601 RESID 4 (K): HA 4.215 4.215 3.994 0.221 RESID 4 (K): C 176.404 176.404 176.261 0.143 RESID 4 (K): CA 56.853 56.853 57.083 -0.230 RESID 4 (K): CB 32.780 32.780 31.997 0.783 RESID 4 (K): H 8.337 8.337 7.646 0.691 RESID 5 (F): N 119.538 119.538 115.517 4.021 RESID 5 (F): C 175.433 175.433 175.436 -0.003 RESID 5 (F): CA 57.792 57.792 57.935 -0.143 RESID 5 (F): CB 40.067 40.067 35.886 4.181 RESID 5 (F): H 8.277 8.277 7.642 0.635 RESID 6 (N): N 121.168 121.168 119.866 1.302 RESID 6 (N): HA 4.817 4.817 4.686 0.131 RESID 6 (N): C 175.884 175.884 176.074 -0.190 RESID 6 (N): CA 52.785 52.785 52.771 0.014 RESID 6 (N): CB 39.371 39.371 39.440 -0.069 RESID 6 (N): H 8.443 8.443 8.206 0.237 RESID 7 (K): N 121.688 121.688 119.967 1.721 RESID 7 (K): HA 3.945 3.945 4.136 -0.191 RESID 7 (K): C 178.196 178.196 178.446 -0.250 RESID 7 (K): CA 58.901 58.901 59.048 -0.147 RESID 7 (K): CB 32.125 32.125 31.973 0.152 RESID 7 (K): H 8.460 8.460 8.687 -0.227 RESID 8 (E): N 119.926 119.926 118.731 1.195 RESID 8 (E): HA 4.081 4.081 4.095 -0.014 RESID 8 (E): C 179.894 179.894 179.103 0.791 RESID 8 (E): CA 59.839 59.839 59.808 0.031 RESID 8 (E): CB 28.941 28.941 29.120 -0.179 RESID 8 (E): H 8.386 8.386 8.807 -0.421 RESID 9 (Q): N 121.401 121.401 117.559 3.842 RESID 9 (Q): HA 4.097 4.097 4.163 -0.066 RESID 9 (Q): C 177.324 177.324 178.371 -1.047 RESID 9 (Q): CA 59.383 59.383 58.925 0.458 RESID 9 (Q): CB 28.869 28.869 28.545 0.324 RESID 9 (Q): H 8.307 8.307 8.563 -0.256 RESID 10 (Q): N 120.060 120.060 120.231 -0.171 RESID 10 (Q): HA 3.222 3.222 4.089 -0.867 RESID 10 (Q): C 176.888 176.888 178.231 -1.343 RESID 10 (Q): CA 58.949 58.949 58.987 -0.038 RESID 10 (Q): CB 28.841 28.841 28.663 0.177 RESID 10 (Q): H 8.040 8.040 7.768 0.272 RESID 11 (N): N 116.214 116.214 118.846 -2.632 RESID 11 (N): HA 4.350 4.350 4.556 -0.206 RESID 11 (N): C 177.828 177.828 177.506 0.322 RESID 11 (N): CA 56.257 56.257 56.142 0.115 RESID 11 (N): CB 38.210 38.210 37.901 0.309 RESID 11 (N): H 8.366 8.366 8.311 0.055 RESID 12 (A): N 121.429 121.429 122.732 -1.303 RESID 12 (A): HA 4.009 4.009 3.979 0.030 RESID 12 (A): C 177.850 177.850 179.183 -1.333 RESID 12 (A): CA 55.293 55.293 55.080 0.214 RESID 12 (A): CB 18.321 18.321 18.437 -0.116 RESID 12 (A): H 7.915 7.915 8.036 -0.121 RESID 13 (F): N 118.052 118.052 120.018 -1.966 RESID 13 (F): HA 3.573 3.573 3.968 -0.395 RESID 13 (F): C 175.832 175.832 177.143 -1.311 RESID 13 (F): CA 61.855 61.855 61.978 -0.123 RESID 13 (F): CB 38.917 38.917 38.995 -0.078 RESID 13 (F): H 8.097 8.097 7.486 0.611 RESID 14 (Y): N 116.000 116.000 117.477 -1.477 RESID 14 (Y): HA 3.985 3.985 3.973 0.012 RESID 14 (Y): C 178.860 178.860 178.323 0.537 RESID 14 (Y): CA 59.795 59.795 61.753 -1.958 RESID 14 (Y): CB 36.980 36.980 37.784 -0.804 RESID 14 (Y): H 8.040 8.040 7.773 0.267 RESID 15 (E): N 118.737 118.737 117.455 1.282 RESID 15 (E): HA 3.971 3.971 3.854 0.117 RESID 15 (E): C 180.184 180.184 178.960 1.224 RESID 15 (E): CA 60.607 60.607 58.756 1.851 RESID 15 (E): CB 29.722 29.722 28.755 0.967 RESID 15 (E): H 8.244 8.244 8.559 -0.315 RESID 16 (I): N 119.695 119.695 118.591 1.104 RESID 16 (I): HA 3.353 3.353 3.753 -0.400 RESID 16 (I): C 177.760 177.760 177.602 0.158 RESID 16 (I): CA 65.654 65.654 64.087 1.567 RESID 16 (I): CB 37.403 37.403 37.948 -0.545 RESID 16 (I): H 8.336 8.336 7.296 1.040 RESID 17 (L): N 117.709 117.709 119.959 -2.250 RESID 17 (L): HA 3.553 3.553 3.926 -0.373 RESID 17 (L): C 176.565 176.565 178.391 -1.826 RESID 17 (L): CA 57.559 57.559 57.426 0.133 RESID 17 (L): CB 41.838 41.838 41.591 0.247 RESID 17 (L): H 7.738 7.738 7.307 0.431 RESID 18 (H): N 110.934 110.934 116.382 -5.448 RESID 18 (H): HA 4.497 4.497 4.305 0.192 RESID 18 (H): C 175.243 175.243 175.870 -0.627 RESID 18 (H): CA 56.056 56.056 57.235 -1.179 RESID 18 (H): CB 30.648 30.648 30.067 0.581 RESID 18 (H): H 7.150 7.150 8.201 -1.051 RESID 19 (L): N 123.586 123.586 121.915 1.671 RESID 19 (L): HA 4.418 4.418 4.267 0.151 RESID 19 (L): CA 53.476 53.476 53.891 -0.415 RESID 19 (L): CB 40.322 40.322 41.400 -1.077 RESID 19 (L): H 7.249 7.249 7.678 -0.429 RESID 20 (P): HA 4.431 4.431 4.428 0.003 RESID 20 (P): C 178.092 178.092 177.630 0.462 RESID 20 (P): CA 64.897 64.897 64.826 0.071 RESID 20 (P): CB 32.572 32.572 32.191 0.381 RESID 21 (N): N 113.952 113.952 117.028 -3.076 RESID 21 (N): HA 5.009 5.009 4.530 0.479 RESID 21 (N): C 176.397 176.397 176.057 0.340 RESID 21 (N): CA 52.629 52.629 54.137 -1.508 RESID 21 (N): CB 38.810 38.810 38.430 0.380 RESID 21 (N): H 8.871 8.871 8.260 0.611 RESID 22 (L): N 117.526 117.526 122.614 -5.088 RESID 22 (L): HA 4.401 4.401 4.433 -0.032 RESID 22 (L): C 176.879 176.879 175.400 1.479 RESID 22 (L): CA 54.457 54.457 55.294 -0.837 RESID 22 (L): CB 42.520 42.520 42.877 -0.357 RESID 22 (L): H 6.563 6.563 8.168 -1.605 RESID 23 (N): N 120.219 120.219 124.094 -3.875 RESID 23 (N): HA 4.868 4.868 4.807 0.061 RESID 23 (N): C 175.507 175.507 176.468 -0.961 RESID 23 (N): CA 51.416 51.416 51.803 -0.388 RESID 23 (N): CB 38.712 38.712 39.689 -0.977 RESID 23 (N): H 8.612 8.612 8.078 0.534 RESID 24 (E): N 118.801 118.801 119.494 -0.693 RESID 24 (E): HA 3.874 3.874 4.025 -0.151 RESID 24 (E): C 177.799 177.799 178.195 -0.396 RESID 24 (E): CA 60.191 60.191 59.937 0.254 RESID 24 (E): CB 29.365 29.365 28.747 0.619 RESID 24 (E): H 8.735 8.735 8.929 -0.194 RESID 25 (E): N 119.198 119.198 118.812 0.386 RESID 25 (E): HA 3.978 3.978 4.019 -0.041 RESID 25 (E): C 180.078 180.078 179.148 0.930 RESID 25 (E): CA 59.891 59.891 59.550 0.341 RESID 25 (E): CB 29.131 29.131 29.086 0.045 RESID 25 (E): H 8.229 8.229 8.871 -0.642 RESID 26 (Q): N 119.646 119.646 118.149 1.497 RESID 26 (Q): HA 3.940 3.940 4.033 -0.093 RESID 26 (Q): C 178.154 178.154 178.346 -0.192 RESID 26 (Q): CA 57.893 57.893 58.379 -0.486 RESID 26 (Q): CB 28.902 28.902 28.904 -0.001 RESID 26 (Q): H 8.425 8.425 7.822 0.603 RESID 27 (R): N 119.454 119.454 120.428 -0.974 RESID 27 (R): HA 3.786 3.786 4.200 -0.414 RESID 27 (R): C 177.863 177.863 178.400 -0.537 RESID 27 (R): CA 60.630 60.630 59.690 0.940 RESID 27 (R): CB 29.644 29.644 30.081 -0.437 RESID 27 (R): H 8.548 8.548 8.333 0.215 RESID 28 (N): N 116.833 116.833 117.622 -0.789 RESID 28 (N): HA 4.332 4.332 4.476 -0.144 RESID 28 (N): C 177.234 177.234 177.287 -0.053 RESID 28 (N): CA 56.038 56.038 56.055 -0.017 RESID 28 (N): CB 37.685 37.685 38.332 -0.647 RESID 28 (N): H 8.569 8.569 8.534 0.035 RESID 29 (A): N 122.687 122.687 123.270 -0.583 RESID 29 (A): HA 4.054 4.054 4.043 0.011 RESID 29 (A): C 181.045 181.045 179.560 1.485 RESID 29 (A): CA 55.250 55.250 54.598 0.652 RESID 29 (A): CB 17.820 17.820 18.234 -0.414 RESID 29 (A): H 7.793 7.793 7.396 0.397 RESID 30 (F): N 116.979 116.979 118.114 -1.135 RESID 30 (F): HA 4.378 4.378 4.232 0.146 RESID 30 (F): C 177.887 177.887 177.911 -0.024 RESID 30 (F): CA 62.619 62.619 61.638 0.981 RESID 30 (F): CB 39.459 39.459 38.754 0.705 RESID 30 (F): H 8.017 8.017 7.473 0.544 RESID 31 (I): N 119.553 119.553 119.084 0.469 RESID 31 (I): HA 3.778 3.778 3.614 0.164 RESID 31 (I): C 177.084 177.084 178.221 -1.137 RESID 31 (I): CA 65.645 65.645 65.267 0.377 RESID 31 (I): CB 37.115 37.115 37.518 -0.403 RESID 31 (I): H 8.372 8.372 8.417 -0.045 RESID 32 (Q): N 119.108 119.108 119.660 -0.552 RESID 32 (Q): HA 3.806 3.806 4.014 -0.208 RESID 32 (Q): C 177.836 177.836 178.644 -0.808 RESID 32 (Q): CA 58.768 58.768 59.437 -0.669 RESID 32 (Q): CB 27.978 27.978 28.779 -0.801 RESID 32 (Q): H 8.389 8.389 8.147 0.242 RESID 33 (S): N 114.437 114.437 115.467 -1.030 RESID 33 (S): HA 4.212 4.212 4.264 -0.052 RESID 33 (S): C 175.469 175.469 176.882 -1.413 RESID 33 (S): CA 62.403 62.403 61.923 0.480 RESID 33 (S): CB 63.794 63.794 63.112 0.682 RESID 33 (S): H 8.078 8.078 7.878 0.200 RESID 34 (L): N 122.967 122.967 123.379 -0.412 RESID 34 (L): HA 3.910 3.910 4.241 -0.331 RESID 34 (L): C 177.506 177.506 178.097 -0.591 RESID 34 (L): CA 57.428 57.428 57.517 -0.089 RESID 34 (L): CB 42.812 42.812 42.151 0.661 RESID 34 (L): H 8.495 8.495 8.354 0.141 RESID 35 (K): N 115.859 115.859 118.184 -2.325 RESID 35 (K): HA 3.813 3.813 4.218 -0.405 RESID 35 (K): C 177.628 177.628 177.986 -0.358 RESID 35 (K): CA 56.877 56.877 58.567 -1.690 RESID 35 (K): CB 32.019 32.019 32.272 -0.253 RESID 35 (K): H 7.815 7.815 7.717 0.098 RESID 36 (D): N 116.741 116.741 117.032 -0.291 RESID 36 (D): HA 4.514 4.514 4.663 -0.149 RESID 36 (D): C 177.324 177.324 176.453 0.871 RESID 36 (D): CA 56.686 56.686 55.434 1.252 RESID 36 (D): CB 40.671 40.671 42.374 -1.703 RESID 36 (D): H 7.943 7.943 7.762 0.181 RESID 37 (D): N 116.686 116.686 118.903 -2.217 RESID 37 (D): HA 5.041 5.041 5.020 0.021 RESID 37 (D): CA 51.946 51.946 52.068 -0.122 RESID 37 (D): CB 40.523 40.523 41.981 -1.458 RESID 37 (D): H 8.125 8.125 8.013 0.112 RESID 38 (P): HA 4.583 4.583 4.515 0.068 RESID 38 (P): C 179.200 179.200 178.217 0.983 RESID 38 (P): CA 64.537 64.537 64.773 -0.236 RESID 38 (P): CB 31.886 31.886 32.011 -0.125 RESID 39 (S): N 114.963 114.963 113.173 1.790 RESID 39 (S): HA 4.178 4.178 4.245 -0.067 RESID 39 (S): C 176.151 176.151 175.909 0.242 RESID 39 (S): CA 61.197 61.197 60.469 0.728 RESID 39 (S): CB 62.729 62.729 61.739 0.990 RESID 39 (S): H 8.315 8.315 8.639 -0.324 RESID 40 (Q): N 120.058 120.058 120.485 -0.427 RESID 40 (Q): HA 4.660 4.660 4.521 0.139 RESID 40 (Q): C 176.192 176.192 177.313 -1.121 RESID 40 (Q): CA 54.981 54.981 55.434 -0.454 RESID 40 (Q): CB 28.168 28.168 27.923 0.245 RESID 40 (Q): H 7.820 7.820 7.935 -0.115 RESID 41 (S): N 115.553 115.553 116.807 -1.254 RESID 41 (S): HA 3.845 3.845 4.066 -0.221 RESID 41 (S): C 174.181 174.181 175.456 -1.275 RESID 41 (S): CA 63.957 63.957 61.656 2.301 RESID 41 (S): CB 63.191 63.191 63.031 0.160 RESID 41 (S): H 7.666 7.666 7.794 -0.128 RESID 42 (A): N 122.360 122.360 121.758 0.602 RESID 42 (A): HA 4.123 4.123 4.225 -0.102 RESID 42 (A): C 180.996 180.996 178.781 2.215 RESID 42 (A): CA 55.563 55.563 54.240 1.323 RESID 42 (A): CB 18.056 18.056 18.969 -0.913 RESID 42 (A): H 8.556 8.556 8.158 0.398 RESID 43 (N): N 118.974 118.974 119.051 -0.077 RESID 43 (N): HA 4.519 4.519 4.563 -0.044 RESID 43 (N): C 177.972 177.972 177.704 0.268 RESID 43 (N): CA 55.854 55.854 55.786 0.068 RESID 43 (N): CB 38.149 38.149 37.946 0.203 RESID 43 (N): H 7.950 7.950 7.536 0.414 RESID 44 (L): N 122.070 122.070 120.611 1.459 RESID 44 (L): HA 4.189 4.189 4.141 0.048 RESID 44 (L): C 178.332 178.332 178.857 -0.525 RESID 44 (L): CA 57.834 57.834 58.012 -0.178 RESID 44 (L): CB 42.351 42.351 41.733 0.618 RESID 44 (L): H 8.789 8.789 8.534 0.255 RESID 45 (L): N 118.621 118.621 119.259 -0.638 RESID 45 (L): HA 3.805 3.805 3.741 0.064 RESID 45 (L): C 177.832 177.832 178.482 -0.650 RESID 45 (L): CA 57.885 57.885 57.694 0.191 RESID 45 (L): CB 41.806 41.806 41.580 0.226 RESID 45 (L): H 8.283 8.283 7.580 0.703 RESID 46 (A): N 119.525 119.525 120.689 -1.164 RESID 46 (A): HA 4.010 4.010 3.910 0.100 RESID 46 (A): C 181.250 181.250 180.113 1.137 RESID 46 (A): CA 55.296 55.296 55.254 0.042 RESID 46 (A): CB 17.951 17.951 18.048 -0.097 RESID 46 (A): H 7.640 7.640 7.780 -0.140 RESID 47 (E): N 119.572 119.572 117.751 1.821 RESID 47 (E): HA 4.030 4.030 4.180 -0.150 RESID 47 (E): C 178.895 178.895 178.864 0.031 RESID 47 (E): CA 59.166 59.166 58.811 0.355 RESID 47 (E): CB 29.538 29.538 29.694 -0.156 RESID 47 (E): H 8.139 8.139 8.325 -0.186 RESID 48 (A): N 123.953 123.953 122.831 1.122 RESID 48 (A): HA 3.527 3.527 3.546 -0.019 RESID 48 (A): C 179.636 179.636 179.373 0.263 RESID 48 (A): CA 55.516 55.516 54.649 0.867 RESID 48 (A): CB 17.245 17.245 17.640 -0.395 RESID 48 (A): H 8.468 8.468 7.804 0.664 RESID 49 (K): N 117.926 117.926 117.830 0.096 RESID 49 (K): HA 3.739 3.739 3.928 -0.189 RESID 49 (K): C 178.761 178.761 178.682 0.079 RESID 49 (K): CA 60.392 60.392 59.517 0.875 RESID 49 (K): CB 32.089 32.089 32.330 -0.241 RESID 49 (K): H 8.459 8.459 8.324 0.135 RESID 50 (K): N 120.194 120.194 119.837 0.357 RESID 50 (K): HA 4.088 4.088 4.083 0.005 RESID 50 (K): C 179.859 179.859 178.893 0.966 RESID 50 (K): CA 59.735 59.735 59.076 0.659 RESID 50 (K): CB 32.462 32.462 32.541 -0.079 RESID 50 (K): H 7.702 7.702 7.644 0.058 RESID 51 (L): N 122.126 122.126 119.447 2.679 RESID 51 (L): HA 4.127 4.127 4.232 -0.105 RESID 51 (L): C 178.123 178.123 177.966 0.157 RESID 51 (L): CA 57.597 57.597 56.770 0.827 RESID 51 (L): CB 42.352 42.352 42.062 0.290 RESID 51 (L): H 8.023 8.023 7.720 0.303 RESID 52 (N): N 116.675 116.675 117.121 -0.446 RESID 52 (N): HA 3.935 3.935 4.444 -0.509 RESID 52 (N): C 177.668 177.668 177.007 0.661 RESID 52 (N): CA 57.917 57.917 56.234 1.683 RESID 52 (N): CB 41.936 41.936 38.602 3.334 RESID 52 (N): H 8.537 8.537 8.262 0.275 RESID 53 (D): N 118.725 118.725 119.214 -0.489 RESID 53 (D): HA 4.444 4.444 4.575 -0.131 RESID 53 (D): C 178.936 178.936 177.087 1.849 RESID 53 (D): CA 56.933 56.933 55.518 1.415 RESID 53 (D): CB 40.095 40.095 41.018 -0.923 RESID 53 (D): H 8.220 8.220 7.897 0.323 RESID 54 (A): N 122.872 122.872 121.367 1.505 RESID 54 (A): HA 4.232 4.232 4.116 0.116 RESID 54 (A): C 179.354 179.354 179.074 0.280 RESID 54 (A): CA 54.341 54.341 54.383 -0.042 RESID 54 (A): CB 18.605 18.605 19.121 -0.516 RESID 54 (A): H 8.037 8.037 7.351 0.686 RESID 55 (Q): N 115.052 115.052 115.732 -0.680 RESID 55 (Q): HA 4.378 4.378 4.347 0.031 RESID 55 (Q): C 174.116 174.116 175.919 -1.803 RESID 55 (Q): CA 54.954 54.954 55.581 -0.628 RESID 55 (Q): CB 28.224 28.224 29.620 -1.396 RESID 55 (Q): H 7.512 7.512 7.576 -0.064 RESID 56 (A): N 124.556 124.556 124.432 0.124 RESID 56 (A): HA 4.348 4.348 4.244 0.104 RESID 56 (A): CA 51.037 51.037 50.977 0.060 RESID 56 (A): CB 17.979 17.979 18.633 -0.654 RESID 56 (A): H 7.100 7.100 7.337 -0.237 RESID 57 (P): HA 4.412 4.412 4.626 -0.214 RESID 57 (P): C 176.151 176.151 176.296 -0.145 RESID 57 (P): CA 63.283 63.283 62.191 1.092 RESID 57 (P): CB 31.993 31.993 32.337 -0.344 N HA C CA CB H RESID 3 (N): 3.158 0.481 -0.076 -0.815 0.912 0.384 RESID 4 (K): 2.601 0.221 0.143 -0.230 0.783 0.691 RESID 5 (F): 4.021 ----- -0.003 -0.143 4.181 0.635 RESID 6 (N): 1.302 0.131 -0.190 0.014 -0.069 0.237 RESID 7 (K): 1.721 -0.191 -0.250 -0.147 0.152 -0.227 RESID 8 (E): 1.195 -0.014 0.791 0.031 -0.179 -0.421 RESID 9 (Q): 3.842 -0.066 -1.047 0.458 0.324 -0.256 RESID 10 (Q): -0.171 -0.867 -1.343 -0.038 0.177 0.272 RESID 11 (N): -2.632 -0.206 0.322 0.115 0.309 0.055 RESID 12 (A): -1.303 0.030 -1.333 0.214 -0.116 -0.121 RESID 13 (F): -1.966 -0.395 -1.311 -0.123 -0.078 0.611 RESID 14 (Y): -1.477 0.012 0.537 -1.958 -0.804 0.267 RESID 15 (E): 1.282 0.117 1.224 1.851 0.967 -0.315 RESID 16 (I): 1.104 -0.400 0.158 1.567 -0.545 1.040 RESID 17 (L): -2.250 -0.373 -1.826 0.133 0.247 0.431 RESID 18 (H): -5.448 0.192 -0.627 -1.179 0.581 -1.051 RESID 19 (L): 1.671 0.151 ----- -0.415 -1.077 -0.429 RESID 20 (P): ----- 0.003 0.462 0.071 0.381 ----- RESID 21 (N): -3.076 0.479 0.340 -1.508 0.380 0.611 RESID 22 (L): -5.088 -0.032 1.479 -0.837 -0.357 -1.605 RESID 23 (N): -3.875 0.061 -0.961 -0.388 -0.977 0.534 RESID 24 (E): -0.693 -0.151 -0.396 0.254 0.619 -0.194 RESID 25 (E): 0.386 -0.041 0.930 0.341 0.045 -0.642 RESID 26 (Q): 1.497 -0.093 -0.192 -0.486 -0.001 0.603 RESID 27 (R): -0.974 -0.414 -0.537 0.940 -0.437 0.215 RESID 28 (N): -0.789 -0.144 -0.053 -0.017 -0.647 0.035 RESID 29 (A): -0.583 0.011 1.485 0.652 -0.414 0.397 RESID 30 (F): -1.135 0.146 -0.024 0.981 0.705 0.544 RESID 31 (I): 0.469 0.164 -1.137 0.377 -0.403 -0.045 RESID 32 (Q): -0.552 -0.208 -0.808 -0.669 -0.801 0.242 RESID 33 (S): -1.030 -0.052 -1.413 0.480 0.682 0.200 RESID 34 (L): -0.412 -0.331 -0.591 -0.089 0.661 0.141 RESID 35 (K): -2.325 -0.405 -0.358 -1.690 -0.253 0.098 RESID 36 (D): -0.291 -0.149 0.871 1.252 -1.703 0.181 RESID 37 (D): -2.217 0.021 ----- -0.122 -1.458 0.112 RESID 38 (P): ----- 0.068 0.983 -0.236 -0.125 ----- RESID 39 (S): 1.790 -0.067 0.242 0.728 0.990 -0.324 RESID 40 (Q): -0.427 0.139 -1.121 -0.454 0.245 -0.115 RESID 41 (S): -1.254 -0.221 -1.275 2.301 0.160 -0.128 RESID 42 (A): 0.602 -0.102 2.215 1.323 -0.913 0.398 RESID 43 (N): -0.077 -0.044 0.268 0.068 0.203 0.414 RESID 44 (L): 1.459 0.048 -0.525 -0.178 0.618 0.255 RESID 45 (L): -0.638 0.064 -0.650 0.191 0.226 0.703 RESID 46 (A): -1.164 0.100 1.137 0.042 -0.097 -0.140 RESID 47 (E): 1.821 -0.150 0.031 0.355 -0.156 -0.186 RESID 48 (A): 1.122 -0.019 0.263 0.867 -0.395 0.664 RESID 49 (K): 0.096 -0.189 0.079 0.875 -0.241 0.135 RESID 50 (K): 0.357 0.005 0.966 0.659 -0.079 0.058 RESID 51 (L): 2.679 -0.105 0.157 0.827 0.290 0.303 RESID 52 (N): -0.446 -0.509 0.661 1.683 3.334 0.275 RESID 53 (D): -0.489 -0.131 1.849 1.415 -0.923 0.323 RESID 54 (A): 1.505 0.116 0.280 -0.042 -0.516 0.686 RESID 55 (Q): -0.680 0.031 -1.803 -0.628 -1.396 -0.064 RESID 56 (A): 0.124 0.104 ----- 0.060 -0.654 -0.237 RESID 57 (P): ----- -0.214 -0.145 1.092 -0.344 ----- DATA CS_STAT_INFO N RMS: 2.076 ppm Count: 53 Average Difference: 0.047 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 54 Average Difference: 0.063 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 53 Average Difference: 0.062 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 56 Average Difference: -0.162 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 56 Average Difference: -0.037 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 53 Average Difference: -0.123 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 120.905 4.452 RESID 2 (D): C 175.535 175.535 175.115 0.420 RESID 2 (D): CA 54.307 54.307 53.367 0.940 RESID 2 (D): CB 41.470 41.470 43.360 -1.890 RESID 2 (D): H 8.762 8.762 7.881 0.881 RESID 3 (N): N 120.441 120.441 116.316 4.125 RESID 3 (N): HA 4.700 4.700 3.911 0.789 RESID 3 (N): C 175.246 175.246 174.615 0.631 RESID 3 (N): CA 53.289 53.289 54.274 -0.985 RESID 3 (N): CB 39.086 39.086 38.056 1.030 RESID 3 (N): H 8.548 8.548 8.616 -0.068 RESID 4 (K): N 121.461 121.461 116.477 4.984 RESID 4 (K): HA 4.215 4.215 4.058 0.157 RESID 4 (K): C 176.404 176.404 176.011 0.393 RESID 4 (K): CA 56.853 56.853 56.214 0.639 RESID 4 (K): CB 32.780 32.780 31.897 0.883 RESID 4 (K): H 8.337 8.337 7.992 0.345 RESID 5 (F): N 119.538 119.538 116.186 3.352 RESID 5 (F): C 175.433 175.433 174.822 0.611 RESID 5 (F): CA 57.792 57.792 58.431 -0.639 RESID 5 (F): CB 40.067 40.067 35.588 4.479 RESID 5 (F): H 8.277 8.277 7.451 0.826 RESID 6 (N): N 121.168 121.168 119.063 2.105 RESID 6 (N): HA 4.817 4.817 4.602 0.215 RESID 6 (N): C 175.884 175.884 176.340 -0.456 RESID 6 (N): CA 52.785 52.785 53.419 -0.634 RESID 6 (N): CB 39.371 39.371 39.344 0.027 RESID 6 (N): H 8.443 8.443 7.984 0.459 RESID 7 (K): N 121.688 121.688 121.216 0.472 RESID 7 (K): HA 3.945 3.945 4.117 -0.172 RESID 7 (K): C 178.196 178.196 178.511 -0.315 RESID 7 (K): CA 58.901 58.901 59.349 -0.448 RESID 7 (K): CB 32.125 32.125 32.310 -0.186 RESID 7 (K): H 8.460 8.460 8.625 -0.165 RESID 8 (E): N 119.926 119.926 119.005 0.921 RESID 8 (E): HA 4.081 4.081 4.134 -0.053 RESID 8 (E): C 179.894 179.894 179.283 0.611 RESID 8 (E): CA 59.839 59.839 60.118 -0.279 RESID 8 (E): CB 28.941 28.941 28.861 0.080 RESID 8 (E): H 8.386 8.386 8.757 -0.371 RESID 9 (Q): N 121.401 121.401 117.681 3.720 RESID 9 (Q): HA 4.097 4.097 4.079 0.018 RESID 9 (Q): C 177.324 177.324 178.221 -0.897 RESID 9 (Q): CA 59.383 59.383 59.131 0.252 RESID 9 (Q): CB 28.869 28.869 28.433 0.436 RESID 9 (Q): H 8.307 8.307 8.776 -0.469 RESID 10 (Q): N 120.060 120.060 119.624 0.436 RESID 10 (Q): HA 3.222 3.222 4.064 -0.842 RESID 10 (Q): C 176.888 176.888 178.361 -1.473 RESID 10 (Q): CA 58.949 58.949 58.947 0.003 RESID 10 (Q): CB 28.841 28.841 28.649 0.192 RESID 10 (Q): H 8.040 8.040 7.809 0.231 RESID 11 (N): N 116.214 116.214 118.956 -2.742 RESID 11 (N): HA 4.350 4.350 4.621 -0.271 RESID 11 (N): C 177.828 177.828 177.481 0.347 RESID 11 (N): CA 56.257 56.257 56.019 0.238 RESID 11 (N): CB 38.210 38.210 38.061 0.149 RESID 11 (N): H 8.366 8.366 8.427 -0.061 RESID 12 (A): N 121.429 121.429 122.981 -1.552 RESID 12 (A): HA 4.009 4.009 4.006 0.003 RESID 12 (A): C 177.850 177.850 179.097 -1.247 RESID 12 (A): CA 55.293 55.293 55.191 0.102 RESID 12 (A): CB 18.321 18.321 18.446 -0.125 RESID 12 (A): H 7.915 7.915 8.304 -0.389 RESID 13 (F): N 118.052 118.052 119.538 -1.486 RESID 13 (F): HA 3.573 3.573 3.993 -0.420 RESID 13 (F): C 175.832 175.832 177.198 -1.366 RESID 13 (F): CA 61.855 61.855 61.834 0.021 RESID 13 (F): CB 38.917 38.917 38.921 -0.004 RESID 13 (F): H 8.097 8.097 7.535 0.562 RESID 14 (Y): N 116.000 116.000 117.522 -1.522 RESID 14 (Y): HA 3.985 3.985 3.979 0.006 RESID 14 (Y): C 178.860 178.860 178.512 0.348 RESID 14 (Y): CA 59.795 59.795 61.635 -1.840 RESID 14 (Y): CB 36.980 36.980 37.658 -0.678 RESID 14 (Y): H 8.040 8.040 7.661 0.379 RESID 15 (E): N 118.737 118.737 118.225 0.512 RESID 15 (E): HA 3.971 3.971 3.855 0.116 RESID 15 (E): C 180.184 180.184 179.352 0.832 RESID 15 (E): CA 60.607 60.607 59.251 1.356 RESID 15 (E): CB 29.722 29.722 28.950 0.772 RESID 15 (E): H 8.244 8.244 8.386 -0.142 RESID 16 (I): N 119.695 119.695 118.120 1.575 RESID 16 (I): HA 3.353 3.353 3.768 -0.415 RESID 16 (I): C 177.760 177.760 177.538 0.222 RESID 16 (I): CA 65.654 65.654 64.088 1.566 RESID 16 (I): CB 37.403 37.403 37.867 -0.464 RESID 16 (I): H 8.336 8.336 7.583 0.753 RESID 17 (L): N 117.709 117.709 118.664 -0.955 RESID 17 (L): HA 3.553 3.553 3.963 -0.410 RESID 17 (L): C 176.565 176.565 177.844 -1.279 RESID 17 (L): CA 57.559 57.559 56.944 0.615 RESID 17 (L): CB 41.838 41.838 41.813 0.025 RESID 17 (L): H 7.738 7.738 7.479 0.259 RESID 18 (H): N 110.934 110.934 115.690 -4.756 RESID 18 (H): HA 4.497 4.497 4.332 0.165 RESID 18 (H): C 175.243 175.243 176.007 -0.764 RESID 18 (H): CA 56.056 56.056 57.240 -1.184 RESID 18 (H): CB 30.648 30.648 30.158 0.490 RESID 18 (H): H 7.150 7.150 8.010 -0.860 RESID 19 (L): N 123.586 123.586 122.119 1.467 RESID 19 (L): HA 4.418 4.418 4.206 0.212 RESID 19 (L): CA 53.476 53.476 54.109 -0.633 RESID 19 (L): CB 40.322 40.322 41.555 -1.233 RESID 19 (L): H 7.249 7.249 7.554 -0.305 RESID 20 (P): HA 4.431 4.431 4.449 -0.018 RESID 20 (P): C 178.092 178.092 177.370 0.722 RESID 20 (P): CA 64.897 64.897 64.112 0.785 RESID 20 (P): CB 32.572 32.572 32.445 0.127 RESID 21 (N): N 113.952 113.952 116.430 -2.478 RESID 21 (N): HA 5.009 5.009 4.517 0.492 RESID 21 (N): C 176.397 176.397 175.800 0.597 RESID 21 (N): CA 52.629 52.629 54.036 -1.407 RESID 21 (N): CB 38.810 38.810 38.294 0.516 RESID 21 (N): H 8.871 8.871 8.015 0.856 RESID 22 (L): N 117.526 117.526 121.440 -3.914 RESID 22 (L): HA 4.401 4.401 4.348 0.053 RESID 22 (L): C 176.879 176.879 175.161 1.718 RESID 22 (L): CA 54.457 54.457 54.723 -0.266 RESID 22 (L): CB 42.520 42.520 43.532 -1.012 RESID 22 (L): H 6.563 6.563 8.100 -1.537 RESID 23 (N): N 120.219 120.219 120.889 -0.670 RESID 23 (N): HA 4.868 4.868 4.745 0.123 RESID 23 (N): C 175.507 175.507 175.994 -0.487 RESID 23 (N): CA 51.416 51.416 51.798 -0.382 RESID 23 (N): CB 38.712 38.712 39.845 -1.133 RESID 23 (N): H 8.612 8.612 8.043 0.569 RESID 24 (E): N 118.801 118.801 119.940 -1.139 RESID 24 (E): HA 3.874 3.874 4.030 -0.156 RESID 24 (E): C 177.799 177.799 178.759 -0.960 RESID 24 (E): CA 60.191 60.191 60.197 -0.006 RESID 24 (E): CB 29.365 29.365 29.118 0.247 RESID 24 (E): H 8.735 8.735 9.108 -0.373 RESID 25 (E): N 119.198 119.198 118.051 1.147 RESID 25 (E): HA 3.978 3.978 4.050 -0.072 RESID 25 (E): C 180.078 180.078 179.309 0.769 RESID 25 (E): CA 59.891 59.891 59.450 0.441 RESID 25 (E): CB 29.131 29.131 28.613 0.517 RESID 25 (E): H 8.229 8.229 8.450 -0.221 RESID 26 (Q): N 119.646 119.646 118.330 1.316 RESID 26 (Q): HA 3.940 3.940 4.160 -0.220 RESID 26 (Q): C 178.154 178.154 178.449 -0.295 RESID 26 (Q): CA 57.893 57.893 57.787 0.106 RESID 26 (Q): CB 28.902 28.902 28.885 0.017 RESID 26 (Q): H 8.425 8.425 8.001 0.424 RESID 27 (R): N 119.454 119.454 120.604 -1.150 RESID 27 (R): HA 3.786 3.786 4.186 -0.400 RESID 27 (R): C 177.863 177.863 178.249 -0.386 RESID 27 (R): CA 60.630 60.630 60.198 0.432 RESID 27 (R): CB 29.644 29.644 30.174 -0.530 RESID 27 (R): H 8.548 8.548 8.607 -0.059 RESID 28 (N): N 116.833 116.833 117.475 -0.642 RESID 28 (N): HA 4.332 4.332 4.484 -0.152 RESID 28 (N): C 177.234 177.234 177.303 -0.069 RESID 28 (N): CA 56.038 56.038 56.083 -0.045 RESID 28 (N): CB 37.685 37.685 38.337 -0.651 RESID 28 (N): H 8.569 8.569 8.505 0.064 RESID 29 (A): N 122.687 122.687 122.396 0.291 RESID 29 (A): HA 4.054 4.054 4.035 0.019 RESID 29 (A): C 181.045 181.045 179.497 1.548 RESID 29 (A): CA 55.250 55.250 54.942 0.308 RESID 29 (A): CB 17.820 17.820 18.041 -0.221 RESID 29 (A): H 7.793 7.793 7.702 0.091 RESID 30 (F): N 116.979 116.979 118.358 -1.379 RESID 30 (F): HA 4.378 4.378 4.242 0.136 RESID 30 (F): C 177.887 177.887 177.795 0.092 RESID 30 (F): CA 62.619 62.619 61.182 1.437 RESID 30 (F): CB 39.459 39.459 38.954 0.505 RESID 30 (F): H 8.017 8.017 7.199 0.818 RESID 31 (I): N 119.553 119.553 119.358 0.195 RESID 31 (I): HA 3.778 3.778 3.625 0.153 RESID 31 (I): C 177.084 177.084 178.042 -0.958 RESID 31 (I): CA 65.645 65.645 65.532 0.113 RESID 31 (I): CB 37.115 37.115 37.609 -0.494 RESID 31 (I): H 8.372 8.372 8.554 -0.182 RESID 32 (Q): N 119.108 119.108 119.250 -0.142 RESID 32 (Q): HA 3.806 3.806 3.974 -0.168 RESID 32 (Q): C 177.836 177.836 178.551 -0.715 RESID 32 (Q): CA 58.768 58.768 59.545 -0.777 RESID 32 (Q): CB 27.978 27.978 28.567 -0.589 RESID 32 (Q): H 8.389 8.389 8.183 0.206 RESID 33 (S): N 114.437 114.437 114.089 0.348 RESID 33 (S): HA 4.212 4.212 4.355 -0.143 RESID 33 (S): C 175.469 175.469 176.588 -1.119 RESID 33 (S): CA 62.403 62.403 60.225 2.178 RESID 33 (S): CB 63.794 63.794 63.004 0.790 RESID 33 (S): H 8.078 8.078 7.666 0.412 RESID 34 (L): N 122.967 122.967 124.104 -1.137 RESID 34 (L): HA 3.910 3.910 4.242 -0.332 RESID 34 (L): C 177.506 177.506 178.195 -0.689 RESID 34 (L): CA 57.428 57.428 57.196 0.232 RESID 34 (L): CB 42.812 42.812 42.002 0.810 RESID 34 (L): H 8.495 8.495 8.210 0.285 RESID 35 (K): N 115.859 115.859 118.763 -2.904 RESID 35 (K): HA 3.813 3.813 4.152 -0.339 RESID 35 (K): C 177.628 177.628 177.775 -0.147 RESID 35 (K): CA 56.877 56.877 58.672 -1.795 RESID 35 (K): CB 32.019 32.019 32.161 -0.142 RESID 35 (K): H 7.815 7.815 7.991 -0.176 RESID 36 (D): N 116.741 116.741 116.715 0.026 RESID 36 (D): HA 4.514 4.514 4.604 -0.090 RESID 36 (D): C 177.324 177.324 176.121 1.203 RESID 36 (D): CA 56.686 56.686 55.437 1.249 RESID 36 (D): CB 40.671 40.671 42.291 -1.620 RESID 36 (D): H 7.943 7.943 7.686 0.257 RESID 37 (D): N 116.686 116.686 118.704 -2.018 RESID 37 (D): HA 5.041 5.041 5.121 -0.080 RESID 37 (D): CA 51.946 51.946 52.103 -0.157 RESID 37 (D): CB 40.523 40.523 42.453 -1.929 RESID 37 (D): H 8.125 8.125 7.966 0.159 RESID 38 (P): HA 4.583 4.583 4.505 0.078 RESID 38 (P): C 179.200 179.200 178.396 0.804 RESID 38 (P): CA 64.537 64.537 64.412 0.126 RESID 38 (P): CB 31.886 31.886 32.025 -0.139 RESID 39 (S): N 114.963 114.963 113.715 1.248 RESID 39 (S): HA 4.178 4.178 4.259 -0.081 RESID 39 (S): C 176.151 176.151 175.914 0.237 RESID 39 (S): CA 61.197 61.197 61.296 -0.099 RESID 39 (S): CB 62.729 62.729 62.450 0.279 RESID 39 (S): H 8.315 8.315 8.511 -0.196 RESID 40 (Q): N 120.058 120.058 119.640 0.418 RESID 40 (Q): HA 4.660 4.660 4.520 0.140 RESID 40 (Q): C 176.192 176.192 177.106 -0.914 RESID 40 (Q): CA 54.981 54.981 55.467 -0.486 RESID 40 (Q): CB 28.168 28.168 28.049 0.119 RESID 40 (Q): H 7.820 7.820 7.826 -0.006 RESID 41 (S): N 115.553 115.553 116.911 -1.358 RESID 41 (S): HA 3.845 3.845 4.091 -0.246 RESID 41 (S): C 174.181 174.181 175.482 -1.301 RESID 41 (S): CA 63.957 63.957 61.617 2.340 RESID 41 (S): CB 63.191 63.191 62.478 0.713 RESID 41 (S): H 7.666 7.666 7.837 -0.171 RESID 42 (A): N 122.360 122.360 122.284 0.076 RESID 42 (A): HA 4.123 4.123 4.166 -0.043 RESID 42 (A): C 180.996 180.996 178.882 2.114 RESID 42 (A): CA 55.563 55.563 54.118 1.445 RESID 42 (A): CB 18.056 18.056 18.979 -0.923 RESID 42 (A): H 8.556 8.556 7.970 0.586 RESID 43 (N): N 118.974 118.974 118.391 0.583 RESID 43 (N): HA 4.519 4.519 4.522 -0.003 RESID 43 (N): C 177.972 177.972 177.637 0.335 RESID 43 (N): CA 55.854 55.854 56.339 -0.485 RESID 43 (N): CB 38.149 38.149 38.545 -0.396 RESID 43 (N): H 7.950 7.950 7.689 0.261 RESID 44 (L): N 122.070 122.070 120.338 1.732 RESID 44 (L): HA 4.189 4.189 4.215 -0.026 RESID 44 (L): C 178.332 178.332 179.048 -0.716 RESID 44 (L): CA 57.834 57.834 58.026 -0.192 RESID 44 (L): CB 42.351 42.351 41.786 0.565 RESID 44 (L): H 8.789 8.789 8.536 0.253 RESID 45 (L): N 118.621 118.621 119.447 -0.826 RESID 45 (L): HA 3.805 3.805 3.778 0.027 RESID 45 (L): C 177.832 177.832 178.464 -0.632 RESID 45 (L): CA 57.885 57.885 57.615 0.270 RESID 45 (L): CB 41.806 41.806 41.578 0.229 RESID 45 (L): H 8.283 8.283 7.516 0.767 RESID 46 (A): N 119.525 119.525 121.107 -1.582 RESID 46 (A): HA 4.010 4.010 3.899 0.111 RESID 46 (A): C 181.250 181.250 180.029 1.221 RESID 46 (A): CA 55.296 55.296 55.358 -0.062 RESID 46 (A): CB 17.951 17.951 18.042 -0.091 RESID 46 (A): H 7.640 7.640 7.824 -0.184 RESID 47 (E): N 119.572 119.572 117.806 1.766 RESID 47 (E): HA 4.030 4.030 4.142 -0.112 RESID 47 (E): C 178.895 178.895 178.944 -0.049 RESID 47 (E): CA 59.166 59.166 58.923 0.243 RESID 47 (E): CB 29.538 29.538 29.632 -0.094 RESID 47 (E): H 8.139 8.139 8.531 -0.392 RESID 48 (A): N 123.953 123.953 122.452 1.501 RESID 48 (A): HA 3.527 3.527 3.618 -0.091 RESID 48 (A): C 179.636 179.636 179.426 0.210 RESID 48 (A): CA 55.516 55.516 54.639 0.877 RESID 48 (A): CB 17.245 17.245 17.684 -0.439 RESID 48 (A): H 8.468 8.468 7.669 0.799 RESID 49 (K): N 117.926 117.926 117.961 -0.035 RESID 49 (K): HA 3.739 3.739 3.930 -0.191 RESID 49 (K): C 178.761 178.761 178.689 0.072 RESID 49 (K): CA 60.392 60.392 59.502 0.890 RESID 49 (K): CB 32.089 32.089 32.351 -0.262 RESID 49 (K): H 8.459 8.459 8.307 0.152 RESID 50 (K): N 120.194 120.194 119.703 0.491 RESID 50 (K): HA 4.088 4.088 4.070 0.018 RESID 50 (K): C 179.859 179.859 178.169 1.690 RESID 50 (K): CA 59.735 59.735 59.044 0.691 RESID 50 (K): CB 32.462 32.462 32.522 -0.059 RESID 50 (K): H 7.702 7.702 7.682 0.020 RESID 51 (L): N 122.126 122.126 118.861 3.265 RESID 51 (L): HA 4.127 4.127 4.305 -0.178 RESID 51 (L): C 178.123 178.123 177.812 0.311 RESID 51 (L): CA 57.597 57.597 56.556 1.041 RESID 51 (L): CB 42.352 42.352 42.570 -0.218 RESID 51 (L): H 8.023 8.023 7.628 0.395 RESID 52 (N): N 116.675 116.675 117.423 -0.748 RESID 52 (N): HA 3.935 3.935 4.381 -0.446 RESID 52 (N): C 177.668 177.668 176.351 1.317 RESID 52 (N): CA 57.917 57.917 56.283 1.634 RESID 52 (N): CB 41.936 41.936 38.653 3.283 RESID 52 (N): H 8.537 8.537 8.215 0.322 RESID 53 (D): N 118.725 118.725 117.185 1.540 RESID 53 (D): HA 4.444 4.444 4.534 -0.090 RESID 53 (D): C 178.936 178.936 176.928 2.008 RESID 53 (D): CA 56.933 56.933 55.368 1.565 RESID 53 (D): CB 40.095 40.095 41.304 -1.209 RESID 53 (D): H 8.220 8.220 7.837 0.383 RESID 54 (A): N 122.872 122.872 122.257 0.615 RESID 54 (A): HA 4.232 4.232 4.218 0.014 RESID 54 (A): C 179.354 179.354 178.943 0.411 RESID 54 (A): CA 54.341 54.341 53.817 0.524 RESID 54 (A): CB 18.605 18.605 19.410 -0.805 RESID 54 (A): H 8.037 8.037 7.286 0.751 RESID 55 (Q): N 115.052 115.052 116.641 -1.589 RESID 55 (Q): HA 4.378 4.378 4.329 0.049 RESID 55 (Q): C 174.116 174.116 175.276 -1.160 RESID 55 (Q): CA 54.954 54.954 55.044 -0.090 RESID 55 (Q): CB 28.224 28.224 29.279 -1.054 RESID 55 (Q): H 7.512 7.512 7.890 -0.378 RESID 56 (A): N 124.556 124.556 123.913 0.643 RESID 56 (A): HA 4.348 4.348 4.298 0.050 RESID 56 (A): CA 51.037 51.037 51.095 -0.058 RESID 56 (A): CB 17.979 17.979 18.529 -0.550 RESID 56 (A): H 7.100 7.100 7.399 -0.299 RESID 57 (P): HA 4.412 4.412 4.445 -0.033 RESID 57 (P): C 176.151 176.151 176.649 -0.498 RESID 57 (P): CA 63.283 63.283 62.389 0.894 RESID 57 (P): CB 31.993 31.993 32.155 -0.162 N HA C CA CB H RESID 3 (N): 4.125 0.789 0.631 -0.985 1.030 -0.068 RESID 4 (K): 4.984 0.157 0.393 0.639 0.883 0.345 RESID 5 (F): 3.352 ----- 0.611 -0.639 4.479 0.826 RESID 6 (N): 2.105 0.215 -0.456 -0.634 0.027 0.459 RESID 7 (K): 0.472 -0.172 -0.315 -0.448 -0.186 -0.165 RESID 8 (E): 0.921 -0.053 0.611 -0.279 0.080 -0.371 RESID 9 (Q): 3.720 0.018 -0.897 0.252 0.436 -0.469 RESID 10 (Q): 0.436 -0.842 -1.473 0.003 0.192 0.231 RESID 11 (N): -2.742 -0.271 0.347 0.238 0.149 -0.061 RESID 12 (A): -1.552 0.003 -1.247 0.102 -0.125 -0.389 RESID 13 (F): -1.486 -0.420 -1.366 0.021 -0.004 0.562 RESID 14 (Y): -1.522 0.006 0.348 -1.840 -0.678 0.379 RESID 15 (E): 0.512 0.116 0.832 1.356 0.772 -0.142 RESID 16 (I): 1.575 -0.415 0.222 1.566 -0.464 0.753 RESID 17 (L): -0.955 -0.410 -1.279 0.615 0.025 0.259 RESID 18 (H): -4.756 0.165 -0.764 -1.184 0.490 -0.860 RESID 19 (L): 1.467 0.212 ----- -0.633 -1.233 -0.305 RESID 20 (P): ----- -0.018 0.722 0.785 0.127 ----- RESID 21 (N): -2.478 0.492 0.597 -1.407 0.516 0.856 RESID 22 (L): -3.914 0.053 1.718 -0.266 -1.012 -1.537 RESID 23 (N): -0.670 0.123 -0.487 -0.382 -1.133 0.569 RESID 24 (E): -1.139 -0.156 -0.960 -0.006 0.247 -0.373 RESID 25 (E): 1.147 -0.072 0.769 0.441 0.517 -0.221 RESID 26 (Q): 1.316 -0.220 -0.295 0.106 0.017 0.424 RESID 27 (R): -1.150 -0.400 -0.386 0.432 -0.530 -0.059 RESID 28 (N): -0.642 -0.152 -0.069 -0.045 -0.651 0.064 RESID 29 (A): 0.291 0.019 1.548 0.308 -0.221 0.091 RESID 30 (F): -1.379 0.136 0.092 1.437 0.505 0.818 RESID 31 (I): 0.195 0.153 -0.958 0.113 -0.494 -0.182 RESID 32 (Q): -0.142 -0.168 -0.715 -0.777 -0.589 0.206 RESID 33 (S): 0.348 -0.143 -1.119 2.178 0.790 0.412 RESID 34 (L): -1.137 -0.332 -0.689 0.232 0.810 0.285 RESID 35 (K): -2.904 -0.339 -0.147 -1.795 -0.142 -0.176 RESID 36 (D): 0.026 -0.090 1.203 1.249 -1.620 0.257 RESID 37 (D): -2.018 -0.080 ----- -0.157 -1.929 0.159 RESID 38 (P): ----- 0.078 0.804 0.126 -0.139 ----- RESID 39 (S): 1.248 -0.081 0.237 -0.099 0.279 -0.196 RESID 40 (Q): 0.418 0.140 -0.914 -0.486 0.119 -0.006 RESID 41 (S): -1.358 -0.246 -1.301 2.340 0.713 -0.171 RESID 42 (A): 0.076 -0.043 2.114 1.445 -0.923 0.586 RESID 43 (N): 0.583 -0.003 0.335 -0.485 -0.396 0.261 RESID 44 (L): 1.732 -0.026 -0.716 -0.192 0.565 0.253 RESID 45 (L): -0.826 0.027 -0.632 0.270 0.229 0.767 RESID 46 (A): -1.582 0.111 1.221 -0.062 -0.091 -0.184 RESID 47 (E): 1.766 -0.112 -0.049 0.243 -0.094 -0.392 RESID 48 (A): 1.501 -0.091 0.210 0.877 -0.439 0.799 RESID 49 (K): -0.035 -0.191 0.072 0.890 -0.262 0.152 RESID 50 (K): 0.491 0.018 1.690 0.691 -0.059 0.020 RESID 51 (L): 3.265 -0.178 0.311 1.041 -0.218 0.395 RESID 52 (N): -0.748 -0.446 1.317 1.634 3.283 0.322 RESID 53 (D): 1.540 -0.090 2.008 1.565 -1.209 0.383 RESID 54 (A): 0.615 0.014 0.411 0.524 -0.805 0.751 RESID 55 (Q): -1.589 0.049 -1.160 -0.090 -1.054 -0.378 RESID 56 (A): 0.643 0.050 ----- -0.058 -0.550 -0.299 RESID 57 (P): ----- -0.033 -0.498 0.894 -0.162 ----- DATA CS_STAT_INFO N RMS: 2.000 ppm Count: 53 Average Difference: -0.162 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 54 Average Difference: 0.058 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 53 Average Difference: -0.055 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 56 Average Difference: -0.225 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 56 Average Difference: 0.036 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 53 Average Difference: -0.123 +/- 0.473 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 122.975 2.382 RESID 2 (D): C 175.535 175.535 175.624 -0.089 RESID 2 (D): CA 54.307 54.307 55.277 -0.970 RESID 2 (D): CB 41.470 41.470 41.607 -0.137 RESID 2 (D): H 8.762 8.762 8.549 0.213 RESID 3 (N): N 120.441 120.441 118.392 2.049 RESID 3 (N): HA 4.700 4.700 4.701 -0.001 RESID 3 (N): C 175.246 175.246 175.618 -0.372 RESID 3 (N): CA 53.289 53.289 53.459 -0.170 RESID 3 (N): CB 39.086 39.086 39.256 -0.170 RESID 3 (N): H 8.548 8.548 8.649 -0.101 RESID 4 (K): N 121.461 121.461 120.359 1.102 RESID 4 (K): HA 4.215 4.215 4.259 -0.044 RESID 4 (K): C 176.404 176.404 175.324 1.080 RESID 4 (K): CA 56.853 56.853 56.492 0.360 RESID 4 (K): CB 32.780 32.780 32.793 -0.013 RESID 4 (K): H 8.337 8.337 8.282 0.055 RESID 5 (F): N 119.538 119.538 117.938 1.600 RESID 5 (F): C 175.433 175.433 174.998 0.435 RESID 5 (F): CA 57.792 57.792 56.766 1.026 RESID 5 (F): CB 40.067 40.067 37.558 2.509 RESID 5 (F): H 8.277 8.277 7.929 0.348 RESID 6 (N): N 121.168 121.168 121.645 -0.477 RESID 6 (N): HA 4.817 4.817 4.634 0.183 RESID 6 (N): C 175.884 175.884 176.180 -0.296 RESID 6 (N): CA 52.785 52.785 52.997 -0.212 RESID 6 (N): CB 39.371 39.371 39.379 -0.008 RESID 6 (N): H 8.443 8.443 7.785 0.658 RESID 7 (K): N 121.688 121.688 118.878 2.810 RESID 7 (K): HA 3.945 3.945 4.138 -0.193 RESID 7 (K): C 178.196 178.196 178.459 -0.263 RESID 7 (K): CA 58.901 58.901 58.976 -0.075 RESID 7 (K): CB 32.125 32.125 32.366 -0.241 RESID 7 (K): H 8.460 8.460 8.466 -0.006 RESID 8 (E): N 119.926 119.926 119.050 0.876 RESID 8 (E): HA 4.081 4.081 4.023 0.058 RESID 8 (E): C 179.894 179.894 178.952 0.942 RESID 8 (E): CA 59.839 59.839 59.399 0.440 RESID 8 (E): CB 28.941 28.941 29.334 -0.393 RESID 8 (E): H 8.386 8.386 8.339 0.047 RESID 9 (Q): N 121.401 121.401 117.457 3.944 RESID 9 (Q): HA 4.097 4.097 4.141 -0.044 RESID 9 (Q): C 177.324 177.324 178.048 -0.724 RESID 9 (Q): CA 59.383 59.383 58.554 0.829 RESID 9 (Q): CB 28.869 28.869 28.888 -0.019 RESID 9 (Q): H 8.307 8.307 8.294 0.013 RESID 10 (Q): N 120.060 120.060 120.251 -0.191 RESID 10 (Q): HA 3.222 3.222 4.041 -0.819 RESID 10 (Q): C 176.888 176.888 178.237 -1.349 RESID 10 (Q): CA 58.949 58.949 58.964 -0.015 RESID 10 (Q): CB 28.841 28.841 28.648 0.193 RESID 10 (Q): H 8.040 8.040 7.768 0.272 RESID 11 (N): N 116.214 116.214 119.138 -2.924 RESID 11 (N): HA 4.350 4.350 4.615 -0.265 RESID 11 (N): C 177.828 177.828 177.565 0.263 RESID 11 (N): CA 56.257 56.257 56.134 0.123 RESID 11 (N): CB 38.210 38.210 38.041 0.169 RESID 11 (N): H 8.366 8.366 8.434 -0.068 RESID 12 (A): N 121.429 121.429 123.015 -1.586 RESID 12 (A): HA 4.009 4.009 4.073 -0.064 RESID 12 (A): C 177.850 177.850 179.277 -1.427 RESID 12 (A): CA 55.293 55.293 54.925 0.368 RESID 12 (A): CB 18.321 18.321 18.419 -0.099 RESID 12 (A): H 7.915 7.915 8.047 -0.132 RESID 13 (F): N 118.052 118.052 120.186 -2.134 RESID 13 (F): HA 3.573 3.573 3.982 -0.409 RESID 13 (F): C 175.832 175.832 177.214 -1.382 RESID 13 (F): CA 61.855 61.855 62.089 -0.234 RESID 13 (F): CB 38.917 38.917 38.928 -0.011 RESID 13 (F): H 8.097 8.097 7.555 0.542 RESID 14 (Y): N 116.000 116.000 117.193 -1.193 RESID 14 (Y): HA 3.985 3.985 4.028 -0.043 RESID 14 (Y): C 178.860 178.860 178.322 0.538 RESID 14 (Y): CA 59.795 59.795 61.432 -1.637 RESID 14 (Y): CB 36.980 36.980 37.863 -0.883 RESID 14 (Y): H 8.040 8.040 7.678 0.362 RESID 15 (E): N 118.737 118.737 119.171 -0.434 RESID 15 (E): HA 3.971 3.971 3.885 0.086 RESID 15 (E): C 180.184 180.184 179.246 0.938 RESID 15 (E): CA 60.607 60.607 59.491 1.116 RESID 15 (E): CB 29.722 29.722 29.302 0.420 RESID 15 (E): H 8.244 8.244 8.297 -0.053 RESID 16 (I): N 119.695 119.695 118.470 1.225 RESID 16 (I): HA 3.353 3.353 3.755 -0.402 RESID 16 (I): C 177.760 177.760 177.507 0.253 RESID 16 (I): CA 65.654 65.654 64.444 1.210 RESID 16 (I): CB 37.403 37.403 38.017 -0.614 RESID 16 (I): H 8.336 8.336 7.645 0.691 RESID 17 (L): N 117.709 117.709 119.535 -1.826 RESID 17 (L): HA 3.553 3.553 3.952 -0.399 RESID 17 (L): C 176.565 176.565 177.945 -1.380 RESID 17 (L): CA 57.559 57.559 57.251 0.308 RESID 17 (L): CB 41.838 41.838 41.715 0.123 RESID 17 (L): H 7.738 7.738 7.707 0.031 RESID 18 (H): N 110.934 110.934 115.824 -4.890 RESID 18 (H): HA 4.497 4.497 4.322 0.175 RESID 18 (H): C 175.243 175.243 175.940 -0.697 RESID 18 (H): CA 56.056 56.056 57.857 -1.801 RESID 18 (H): CB 30.648 30.648 30.199 0.449 RESID 18 (H): H 7.150 7.150 8.137 -0.987 RESID 19 (L): N 123.586 123.586 122.039 1.547 RESID 19 (L): HA 4.418 4.418 4.310 0.108 RESID 19 (L): CA 53.476 53.476 53.859 -0.383 RESID 19 (L): CB 40.322 40.322 41.399 -1.077 RESID 19 (L): H 7.249 7.249 7.619 -0.370 RESID 20 (P): HA 4.431 4.431 4.443 -0.012 RESID 20 (P): C 178.092 178.092 177.669 0.423 RESID 20 (P): CA 64.897 64.897 64.826 0.071 RESID 20 (P): CB 32.572 32.572 32.159 0.413 RESID 21 (N): N 113.952 113.952 116.798 -2.846 RESID 21 (N): HA 5.009 5.009 4.506 0.503 RESID 21 (N): C 176.397 176.397 175.633 0.764 RESID 21 (N): CA 52.629 52.629 54.079 -1.450 RESID 21 (N): CB 38.810 38.810 38.378 0.432 RESID 21 (N): H 8.871 8.871 8.134 0.737 RESID 22 (L): N 117.526 117.526 122.510 -4.984 RESID 22 (L): HA 4.401 4.401 4.474 -0.073 RESID 22 (L): C 176.879 176.879 175.424 1.455 RESID 22 (L): CA 54.457 54.457 55.029 -0.572 RESID 22 (L): CB 42.520 42.520 42.945 -0.425 RESID 22 (L): H 6.563 6.563 8.194 -1.631 RESID 23 (N): N 120.219 120.219 123.859 -3.640 RESID 23 (N): HA 4.868 4.868 4.745 0.123 RESID 23 (N): C 175.507 175.507 176.457 -0.950 RESID 23 (N): CA 51.416 51.416 52.538 -1.122 RESID 23 (N): CB 38.712 38.712 39.565 -0.853 RESID 23 (N): H 8.612 8.612 8.041 0.571 RESID 24 (E): N 118.801 118.801 118.543 0.258 RESID 24 (E): HA 3.874 3.874 4.095 -0.221 RESID 24 (E): C 177.799 177.799 178.317 -0.518 RESID 24 (E): CA 60.191 60.191 59.509 0.682 RESID 24 (E): CB 29.365 29.365 29.120 0.244 RESID 24 (E): H 8.735 8.735 8.870 -0.135 RESID 25 (E): N 119.198 119.198 120.282 -1.084 RESID 25 (E): HA 3.978 3.978 4.058 -0.080 RESID 25 (E): C 180.078 180.078 179.116 0.962 RESID 25 (E): CA 59.891 59.891 59.581 0.310 RESID 25 (E): CB 29.131 29.131 28.971 0.160 RESID 25 (E): H 8.229 8.229 8.845 -0.616 RESID 26 (Q): N 119.646 119.646 118.070 1.576 RESID 26 (Q): HA 3.940 3.940 4.055 -0.115 RESID 26 (Q): C 178.154 178.154 178.186 -0.032 RESID 26 (Q): CA 57.893 57.893 58.705 -0.812 RESID 26 (Q): CB 28.902 28.902 28.508 0.394 RESID 26 (Q): H 8.425 8.425 8.373 0.052 RESID 27 (R): N 119.454 119.454 120.207 -0.753 RESID 27 (R): HA 3.786 3.786 4.167 -0.381 RESID 27 (R): C 177.863 177.863 178.367 -0.504 RESID 27 (R): CA 60.630 60.630 59.950 0.680 RESID 27 (R): CB 29.644 29.644 30.054 -0.410 RESID 27 (R): H 8.548 8.548 7.903 0.645 RESID 28 (N): N 116.833 116.833 117.679 -0.846 RESID 28 (N): HA 4.332 4.332 4.519 -0.187 RESID 28 (N): C 177.234 177.234 177.223 0.011 RESID 28 (N): CA 56.038 56.038 55.994 0.044 RESID 28 (N): CB 37.685 37.685 38.377 -0.692 RESID 28 (N): H 8.569 8.569 8.551 0.018 RESID 29 (A): N 122.687 122.687 123.443 -0.756 RESID 29 (A): HA 4.054 4.054 4.037 0.017 RESID 29 (A): C 181.045 181.045 179.575 1.470 RESID 29 (A): CA 55.250 55.250 54.749 0.500 RESID 29 (A): CB 17.820 17.820 18.018 -0.199 RESID 29 (A): H 7.793 7.793 7.347 0.446 RESID 30 (F): N 116.979 116.979 117.669 -0.690 RESID 30 (F): HA 4.378 4.378 4.212 0.166 RESID 30 (F): C 177.887 177.887 178.138 -0.251 RESID 30 (F): CA 62.619 62.619 61.642 0.977 RESID 30 (F): CB 39.459 39.459 38.682 0.777 RESID 30 (F): H 8.017 8.017 7.548 0.469 RESID 31 (I): N 119.553 119.553 119.136 0.417 RESID 31 (I): HA 3.778 3.778 3.628 0.150 RESID 31 (I): C 177.084 177.084 178.092 -1.008 RESID 31 (I): CA 65.645 65.645 65.254 0.391 RESID 31 (I): CB 37.115 37.115 37.626 -0.511 RESID 31 (I): H 8.372 8.372 8.343 0.029 RESID 32 (Q): N 119.108 119.108 119.258 -0.150 RESID 32 (Q): HA 3.806 3.806 3.936 -0.130 RESID 32 (Q): C 177.836 177.836 178.378 -0.542 RESID 32 (Q): CA 58.768 58.768 59.559 -0.791 RESID 32 (Q): CB 27.978 27.978 28.723 -0.744 RESID 32 (Q): H 8.389 8.389 8.206 0.183 RESID 33 (S): N 114.437 114.437 114.705 -0.268 RESID 33 (S): HA 4.212 4.212 4.322 -0.110 RESID 33 (S): C 175.469 175.469 176.890 -1.421 RESID 33 (S): CA 62.403 62.403 60.251 2.152 RESID 33 (S): CB 63.794 63.794 62.686 1.108 RESID 33 (S): H 8.078 8.078 7.844 0.234 RESID 34 (L): N 122.967 122.967 123.790 -0.823 RESID 34 (L): HA 3.910 3.910 4.244 -0.334 RESID 34 (L): C 177.506 177.506 178.288 -0.782 RESID 34 (L): CA 57.428 57.428 57.236 0.192 RESID 34 (L): CB 42.812 42.812 41.756 1.056 RESID 34 (L): H 8.495 8.495 8.038 0.457 RESID 35 (K): N 115.859 115.859 119.120 -3.261 RESID 35 (K): HA 3.813 3.813 4.167 -0.354 RESID 35 (K): C 177.628 177.628 177.996 -0.368 RESID 35 (K): CA 56.877 56.877 58.618 -1.741 RESID 35 (K): CB 32.019 32.019 32.192 -0.173 RESID 35 (K): H 7.815 7.815 7.570 0.245 RESID 36 (D): N 116.741 116.741 117.132 -0.391 RESID 36 (D): HA 4.514 4.514 4.606 -0.092 RESID 36 (D): C 177.324 177.324 177.056 0.268 RESID 36 (D): CA 56.686 56.686 56.631 0.055 RESID 36 (D): CB 40.671 40.671 41.705 -1.034 RESID 36 (D): H 7.943 7.943 7.845 0.098 RESID 37 (D): N 116.686 116.686 118.414 -1.728 RESID 37 (D): HA 5.041 5.041 5.005 0.036 RESID 37 (D): CA 51.946 51.946 52.233 -0.287 RESID 37 (D): CB 40.523 40.523 41.406 -0.883 RESID 37 (D): H 8.125 8.125 7.898 0.227 RESID 38 (P): HA 4.583 4.583 4.532 0.051 RESID 38 (P): C 179.200 179.200 178.459 0.741 RESID 38 (P): CA 64.537 64.537 64.649 -0.112 RESID 38 (P): CB 31.886 31.886 32.109 -0.223 RESID 39 (S): N 114.963 114.963 112.881 2.082 RESID 39 (S): HA 4.178 4.178 4.257 -0.079 RESID 39 (S): C 176.151 176.151 175.715 0.436 RESID 39 (S): CA 61.197 61.197 61.115 0.082 RESID 39 (S): CB 62.729 62.729 62.751 -0.022 RESID 39 (S): H 8.315 8.315 8.487 -0.172 RESID 40 (Q): N 120.058 120.058 119.241 0.817 RESID 40 (Q): HA 4.660 4.660 4.548 0.112 RESID 40 (Q): C 176.192 176.192 177.162 -0.970 RESID 40 (Q): CA 54.981 54.981 55.247 -0.266 RESID 40 (Q): CB 28.168 28.168 28.138 0.030 RESID 40 (Q): H 7.820 7.820 7.859 -0.039 RESID 41 (S): N 115.553 115.553 117.287 -1.734 RESID 41 (S): HA 3.845 3.845 4.084 -0.239 RESID 41 (S): C 174.181 174.181 175.592 -1.411 RESID 41 (S): CA 63.957 63.957 61.835 2.122 RESID 41 (S): CB 63.191 63.191 62.302 0.889 RESID 41 (S): H 7.666 7.666 7.925 -0.259 RESID 42 (A): N 122.360 122.360 122.398 -0.038 RESID 42 (A): HA 4.123 4.123 4.179 -0.056 RESID 42 (A): C 180.996 180.996 178.932 2.064 RESID 42 (A): CA 55.563 55.563 54.169 1.394 RESID 42 (A): CB 18.056 18.056 18.874 -0.818 RESID 42 (A): H 8.556 8.556 8.101 0.455 RESID 43 (N): N 118.974 118.974 118.860 0.114 RESID 43 (N): HA 4.519 4.519 4.538 -0.019 RESID 43 (N): C 177.972 177.972 177.756 0.216 RESID 43 (N): CA 55.854 55.854 56.401 -0.547 RESID 43 (N): CB 38.149 38.149 38.416 -0.267 RESID 43 (N): H 7.950 7.950 7.683 0.267 RESID 44 (L): N 122.070 122.070 120.567 1.503 RESID 44 (L): HA 4.189 4.189 4.375 -0.186 RESID 44 (L): C 178.332 178.332 179.323 -0.991 RESID 44 (L): CA 57.834 57.834 57.979 -0.145 RESID 44 (L): CB 42.351 42.351 41.781 0.571 RESID 44 (L): H 8.789 8.789 8.632 0.157 RESID 45 (L): N 118.621 118.621 119.427 -0.806 RESID 45 (L): HA 3.805 3.805 3.753 0.052 RESID 45 (L): C 177.832 177.832 178.493 -0.661 RESID 45 (L): CA 57.885 57.885 57.602 0.283 RESID 45 (L): CB 41.806 41.806 41.579 0.227 RESID 45 (L): H 8.283 8.283 7.494 0.789 RESID 46 (A): N 119.525 119.525 120.741 -1.216 RESID 46 (A): HA 4.010 4.010 3.899 0.111 RESID 46 (A): C 181.250 181.250 179.827 1.423 RESID 46 (A): CA 55.296 55.296 55.117 0.179 RESID 46 (A): CB 17.951 17.951 18.062 -0.111 RESID 46 (A): H 7.640 7.640 7.673 -0.033 RESID 47 (E): N 119.572 119.572 118.420 1.152 RESID 47 (E): HA 4.030 4.030 4.071 -0.041 RESID 47 (E): C 178.895 178.895 178.872 0.023 RESID 47 (E): CA 59.166 59.166 58.981 0.185 RESID 47 (E): CB 29.538 29.538 29.802 -0.264 RESID 47 (E): H 8.139 8.139 8.361 -0.222 RESID 48 (A): N 123.953 123.953 122.415 1.538 RESID 48 (A): HA 3.527 3.527 3.675 -0.148 RESID 48 (A): C 179.636 179.636 179.136 0.500 RESID 48 (A): CA 55.516 55.516 54.457 1.059 RESID 48 (A): CB 17.245 17.245 17.689 -0.445 RESID 48 (A): H 8.468 8.468 7.717 0.751 RESID 49 (K): N 117.926 117.926 118.393 -0.467 RESID 49 (K): HA 3.739 3.739 3.895 -0.156 RESID 49 (K): C 178.761 178.761 178.801 -0.040 RESID 49 (K): CA 60.392 60.392 59.676 0.716 RESID 49 (K): CB 32.089 32.089 32.291 -0.202 RESID 49 (K): H 8.459 8.459 8.202 0.257 RESID 50 (K): N 120.194 120.194 119.579 0.615 RESID 50 (K): HA 4.088 4.088 4.071 0.017 RESID 50 (K): C 179.859 179.859 178.933 0.926 RESID 50 (K): CA 59.735 59.735 59.124 0.611 RESID 50 (K): CB 32.462 32.462 32.554 -0.092 RESID 50 (K): H 7.702 7.702 7.757 -0.055 RESID 51 (L): N 122.126 122.126 120.037 2.089 RESID 51 (L): HA 4.127 4.127 4.109 0.018 RESID 51 (L): C 178.123 178.123 178.346 -0.223 RESID 51 (L): CA 57.597 57.597 57.198 0.399 RESID 51 (L): CB 42.352 42.352 41.952 0.400 RESID 51 (L): H 8.023 8.023 7.614 0.409 RESID 52 (N): N 116.675 116.675 116.360 0.315 RESID 52 (N): HA 3.935 3.935 4.431 -0.496 RESID 52 (N): C 177.668 177.668 175.966 1.702 RESID 52 (N): CA 57.917 57.917 56.147 1.770 RESID 52 (N): CB 41.936 41.936 38.683 3.253 RESID 52 (N): H 8.537 8.537 8.381 0.156 RESID 53 (D): N 118.725 118.725 117.648 1.077 RESID 53 (D): HA 4.444 4.444 4.596 -0.152 RESID 53 (D): C 178.936 178.936 177.438 1.498 RESID 53 (D): CA 56.933 56.933 55.725 1.208 RESID 53 (D): CB 40.095 40.095 41.306 -1.211 RESID 53 (D): H 8.220 8.220 7.582 0.638 RESID 54 (A): N 122.872 122.872 121.730 1.142 RESID 54 (A): HA 4.232 4.232 4.180 0.052 RESID 54 (A): C 179.354 179.354 178.926 0.428 RESID 54 (A): CA 54.341 54.341 54.374 -0.033 RESID 54 (A): CB 18.605 18.605 19.122 -0.517 RESID 54 (A): H 8.037 8.037 7.462 0.575 RESID 55 (Q): N 115.052 115.052 116.103 -1.051 RESID 55 (Q): HA 4.378 4.378 4.397 -0.019 RESID 55 (Q): C 174.116 174.116 174.922 -0.806 RESID 55 (Q): CA 54.954 54.954 54.827 0.127 RESID 55 (Q): CB 28.224 28.224 29.391 -1.167 RESID 55 (Q): H 7.512 7.512 7.858 -0.346 RESID 56 (A): N 124.556 124.556 124.165 0.391 RESID 56 (A): HA 4.348 4.348 4.315 0.033 RESID 56 (A): CA 51.037 51.037 50.994 0.043 RESID 56 (A): CB 17.979 17.979 18.585 -0.606 RESID 56 (A): H 7.100 7.100 7.128 -0.028 RESID 57 (P): HA 4.412 4.412 4.474 -0.062 RESID 57 (P): C 176.151 176.151 176.726 -0.575 RESID 57 (P): CA 63.283 63.283 62.358 0.925 RESID 57 (P): CB 31.993 31.993 32.130 -0.137 N HA C CA CB H RESID 3 (N): 2.049 -0.001 -0.372 -0.170 -0.170 -0.101 RESID 4 (K): 1.102 -0.044 1.080 0.360 -0.013 0.055 RESID 5 (F): 1.600 ----- 0.435 1.026 2.509 0.348 RESID 6 (N): -0.477 0.183 -0.296 -0.212 -0.008 0.658 RESID 7 (K): 2.810 -0.193 -0.263 -0.075 -0.241 -0.006 RESID 8 (E): 0.876 0.058 0.942 0.440 -0.393 0.047 RESID 9 (Q): 3.944 -0.044 -0.724 0.829 -0.019 0.013 RESID 10 (Q): -0.191 -0.819 -1.349 -0.015 0.193 0.272 RESID 11 (N): -2.924 -0.265 0.263 0.123 0.169 -0.068 RESID 12 (A): -1.586 -0.064 -1.427 0.368 -0.099 -0.132 RESID 13 (F): -2.134 -0.409 -1.382 -0.234 -0.011 0.542 RESID 14 (Y): -1.193 -0.043 0.538 -1.637 -0.883 0.362 RESID 15 (E): -0.434 0.086 0.938 1.116 0.420 -0.053 RESID 16 (I): 1.225 -0.402 0.253 1.210 -0.614 0.691 RESID 17 (L): -1.826 -0.399 -1.380 0.308 0.123 0.031 RESID 18 (H): -4.890 0.175 -0.697 -1.801 0.449 -0.987 RESID 19 (L): 1.547 0.108 ----- -0.383 -1.077 -0.370 RESID 20 (P): ----- -0.012 0.423 0.071 0.413 ----- RESID 21 (N): -2.846 0.503 0.764 -1.450 0.432 0.737 RESID 22 (L): -4.984 -0.073 1.455 -0.572 -0.425 -1.631 RESID 23 (N): -3.640 0.123 -0.950 -1.122 -0.853 0.571 RESID 24 (E): 0.258 -0.221 -0.518 0.682 0.244 -0.135 RESID 25 (E): -1.084 -0.080 0.962 0.310 0.160 -0.616 RESID 26 (Q): 1.576 -0.115 -0.032 -0.812 0.394 0.052 RESID 27 (R): -0.753 -0.381 -0.504 0.680 -0.410 0.645 RESID 28 (N): -0.846 -0.187 0.011 0.044 -0.692 0.018 RESID 29 (A): -0.756 0.017 1.470 0.500 -0.199 0.446 RESID 30 (F): -0.690 0.166 -0.251 0.977 0.777 0.469 RESID 31 (I): 0.417 0.150 -1.008 0.391 -0.511 0.029 RESID 32 (Q): -0.150 -0.130 -0.542 -0.791 -0.744 0.183 RESID 33 (S): -0.268 -0.110 -1.421 2.152 1.108 0.234 RESID 34 (L): -0.823 -0.334 -0.782 0.192 1.056 0.457 RESID 35 (K): -3.261 -0.354 -0.368 -1.741 -0.173 0.245 RESID 36 (D): -0.391 -0.092 0.268 0.055 -1.034 0.098 RESID 37 (D): -1.728 0.036 ----- -0.287 -0.883 0.227 RESID 38 (P): ----- 0.051 0.741 -0.112 -0.223 ----- RESID 39 (S): 2.082 -0.079 0.436 0.082 -0.022 -0.172 RESID 40 (Q): 0.817 0.112 -0.970 -0.266 0.030 -0.039 RESID 41 (S): -1.734 -0.239 -1.411 2.122 0.889 -0.259 RESID 42 (A): -0.038 -0.056 2.064 1.394 -0.818 0.455 RESID 43 (N): 0.114 -0.019 0.216 -0.547 -0.267 0.267 RESID 44 (L): 1.503 -0.186 -0.991 -0.145 0.571 0.157 RESID 45 (L): -0.806 0.052 -0.661 0.283 0.227 0.789 RESID 46 (A): -1.216 0.111 1.423 0.179 -0.111 -0.033 RESID 47 (E): 1.152 -0.041 0.023 0.185 -0.264 -0.222 RESID 48 (A): 1.538 -0.148 0.500 1.059 -0.445 0.751 RESID 49 (K): -0.467 -0.156 -0.040 0.716 -0.202 0.257 RESID 50 (K): 0.615 0.017 0.926 0.611 -0.092 -0.055 RESID 51 (L): 2.089 0.018 -0.223 0.399 0.400 0.409 RESID 52 (N): 0.315 -0.496 1.702 1.770 3.253 0.156 RESID 53 (D): 1.077 -0.152 1.498 1.208 -1.211 0.638 RESID 54 (A): 1.142 0.052 0.428 -0.033 -0.517 0.575 RESID 55 (Q): -1.051 -0.019 -0.806 0.127 -1.167 -0.346 RESID 56 (A): 0.391 0.033 ----- 0.043 -0.606 -0.028 RESID 57 (P): ----- -0.062 -0.575 0.925 -0.137 ----- DATA CS_STAT_INFO N RMS: 1.834 ppm Count: 53 Average Difference: 0.199 +/- 1.841 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 54 Average Difference: 0.081 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 53 Average Difference: 0.005 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 56 Average Difference: -0.171 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 56 Average Difference: 0.033 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 53 Average Difference: -0.129 +/- 0.434 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 119.657 5.700 RESID 2 (D): C 175.535 175.535 175.422 0.113 RESID 2 (D): CA 54.307 54.307 53.996 0.311 RESID 2 (D): CB 41.470 41.470 42.742 -1.272 RESID 2 (D): H 8.762 8.762 7.690 1.072 RESID 3 (N): N 120.441 120.441 118.305 2.136 RESID 3 (N): HA 4.700 4.700 4.015 0.685 RESID 3 (N): C 175.246 175.246 175.043 0.203 RESID 3 (N): CA 53.289 53.289 53.724 -0.435 RESID 3 (N): CB 39.086 39.086 38.185 0.901 RESID 3 (N): H 8.548 8.548 8.580 -0.032 RESID 4 (K): N 121.461 121.461 116.164 5.297 RESID 4 (K): HA 4.215 4.215 4.011 0.204 RESID 4 (K): C 176.404 176.404 176.172 0.232 RESID 4 (K): CA 56.853 56.853 56.738 0.115 RESID 4 (K): CB 32.780 32.780 32.174 0.606 RESID 4 (K): H 8.337 8.337 8.074 0.263 RESID 5 (F): N 119.538 119.538 115.276 4.262 RESID 5 (F): C 175.433 175.433 174.941 0.492 RESID 5 (F): CA 57.792 57.792 58.260 -0.468 RESID 5 (F): CB 40.067 40.067 36.048 4.019 RESID 5 (F): H 8.277 8.277 7.423 0.854 RESID 6 (N): N 121.168 121.168 119.389 1.779 RESID 6 (N): HA 4.817 4.817 4.681 0.136 RESID 6 (N): C 175.884 175.884 176.448 -0.564 RESID 6 (N): CA 52.785 52.785 52.904 -0.119 RESID 6 (N): CB 39.371 39.371 39.174 0.197 RESID 6 (N): H 8.443 8.443 8.050 0.393 RESID 7 (K): N 121.688 121.688 121.292 0.396 RESID 7 (K): HA 3.945 3.945 4.101 -0.156 RESID 7 (K): C 178.196 178.196 178.277 -0.081 RESID 7 (K): CA 58.901 58.901 59.377 -0.475 RESID 7 (K): CB 32.125 32.125 32.247 -0.122 RESID 7 (K): H 8.460 8.460 8.622 -0.162 RESID 8 (E): N 119.926 119.926 118.459 1.467 RESID 8 (E): HA 4.081 4.081 3.992 0.089 RESID 8 (E): C 179.894 179.894 178.843 1.051 RESID 8 (E): CA 59.839 59.839 59.690 0.150 RESID 8 (E): CB 28.941 28.941 29.043 -0.102 RESID 8 (E): H 8.386 8.386 8.877 -0.491 RESID 9 (Q): N 121.401 121.401 118.272 3.129 RESID 9 (Q): HA 4.097 4.097 4.131 -0.034 RESID 9 (Q): C 177.324 177.324 178.325 -1.001 RESID 9 (Q): CA 59.383 59.383 59.067 0.316 RESID 9 (Q): CB 28.869 28.869 28.512 0.357 RESID 9 (Q): H 8.307 8.307 8.518 -0.211 RESID 10 (Q): N 120.060 120.060 119.837 0.223 RESID 10 (Q): HA 3.222 3.222 4.117 -0.895 RESID 10 (Q): C 176.888 176.888 178.328 -1.440 RESID 10 (Q): CA 58.949 58.949 59.033 -0.084 RESID 10 (Q): CB 28.841 28.841 28.590 0.251 RESID 10 (Q): H 8.040 8.040 7.551 0.489 RESID 11 (N): N 116.214 116.214 118.939 -2.725 RESID 11 (N): HA 4.350 4.350 4.560 -0.210 RESID 11 (N): C 177.828 177.828 177.674 0.154 RESID 11 (N): CA 56.257 56.257 56.180 0.077 RESID 11 (N): CB 38.210 38.210 37.992 0.218 RESID 11 (N): H 8.366 8.366 8.628 -0.262 RESID 12 (A): N 121.429 121.429 123.032 -1.603 RESID 12 (A): HA 4.009 4.009 4.095 -0.086 RESID 12 (A): C 177.850 177.850 179.328 -1.478 RESID 12 (A): CA 55.293 55.293 54.844 0.449 RESID 12 (A): CB 18.321 18.321 18.456 -0.135 RESID 12 (A): H 7.915 7.915 8.131 -0.216 RESID 13 (F): N 118.052 118.052 120.278 -2.226 RESID 13 (F): HA 3.573 3.573 3.992 -0.419 RESID 13 (F): C 175.832 175.832 177.302 -1.470 RESID 13 (F): CA 61.855 61.855 62.042 -0.188 RESID 13 (F): CB 38.917 38.917 39.042 -0.125 RESID 13 (F): H 8.097 8.097 7.523 0.574 RESID 14 (Y): N 116.000 116.000 117.620 -1.620 RESID 14 (Y): HA 3.985 3.985 4.082 -0.097 RESID 14 (Y): C 178.860 178.860 178.199 0.661 RESID 14 (Y): CA 59.795 59.795 61.643 -1.848 RESID 14 (Y): CB 36.980 36.980 37.945 -0.965 RESID 14 (Y): H 8.040 8.040 8.000 0.040 RESID 15 (E): N 118.737 118.737 118.678 0.059 RESID 15 (E): HA 3.971 3.971 3.879 0.092 RESID 15 (E): C 180.184 180.184 178.972 1.212 RESID 15 (E): CA 60.607 60.607 59.239 1.368 RESID 15 (E): CB 29.722 29.722 29.297 0.425 RESID 15 (E): H 8.244 8.244 8.631 -0.387 RESID 16 (I): N 119.695 119.695 119.185 0.510 RESID 16 (I): HA 3.353 3.353 3.705 -0.352 RESID 16 (I): C 177.760 177.760 177.288 0.472 RESID 16 (I): CA 65.654 65.654 64.107 1.547 RESID 16 (I): CB 37.403 37.403 38.028 -0.625 RESID 16 (I): H 8.336 8.336 7.414 0.922 RESID 17 (L): N 117.709 117.709 120.053 -2.344 RESID 17 (L): HA 3.553 3.553 3.819 -0.266 RESID 17 (L): C 176.565 176.565 178.388 -1.823 RESID 17 (L): CA 57.559 57.559 57.634 -0.075 RESID 17 (L): CB 41.838 41.838 41.231 0.607 RESID 17 (L): H 7.738 7.738 7.455 0.283 RESID 18 (H): N 110.934 110.934 114.004 -3.070 RESID 18 (H): HA 4.497 4.497 4.295 0.202 RESID 18 (H): C 175.243 175.243 176.258 -1.015 RESID 18 (H): CA 56.056 56.056 57.290 -1.234 RESID 18 (H): CB 30.648 30.648 30.260 0.388 RESID 18 (H): H 7.150 7.150 8.254 -1.104 RESID 19 (L): N 123.586 123.586 121.859 1.727 RESID 19 (L): HA 4.418 4.418 4.246 0.172 RESID 19 (L): CA 53.476 53.476 54.070 -0.594 RESID 19 (L): CB 40.322 40.322 41.414 -1.092 RESID 19 (L): H 7.249 7.249 7.671 -0.422 RESID 20 (P): HA 4.431 4.431 4.427 0.004 RESID 20 (P): C 178.092 178.092 177.715 0.377 RESID 20 (P): CA 64.897 64.897 64.918 -0.021 RESID 20 (P): CB 32.572 32.572 32.172 0.400 RESID 21 (N): N 113.952 113.952 116.545 -2.593 RESID 21 (N): HA 5.009 5.009 4.506 0.503 RESID 21 (N): C 176.397 176.397 175.635 0.762 RESID 21 (N): CA 52.629 52.629 54.102 -1.473 RESID 21 (N): CB 38.810 38.810 38.294 0.516 RESID 21 (N): H 8.871 8.871 8.024 0.847 RESID 22 (L): N 117.526 117.526 121.701 -4.175 RESID 22 (L): HA 4.401 4.401 4.369 0.032 RESID 22 (L): C 176.879 176.879 175.295 1.584 RESID 22 (L): CA 54.457 54.457 54.931 -0.474 RESID 22 (L): CB 42.520 42.520 43.452 -0.932 RESID 22 (L): H 6.563 6.563 8.083 -1.520 RESID 23 (N): N 120.219 120.219 123.059 -2.840 RESID 23 (N): HA 4.868 4.868 4.774 0.094 RESID 23 (N): C 175.507 175.507 176.184 -0.677 RESID 23 (N): CA 51.416 51.416 51.626 -0.210 RESID 23 (N): CB 38.712 38.712 39.273 -0.561 RESID 23 (N): H 8.612 8.612 8.226 0.386 RESID 24 (E): N 118.801 118.801 118.670 0.131 RESID 24 (E): HA 3.874 3.874 3.956 -0.082 RESID 24 (E): C 177.799 177.799 177.917 -0.118 RESID 24 (E): CA 60.191 60.191 59.840 0.351 RESID 24 (E): CB 29.365 29.365 28.969 0.396 RESID 24 (E): H 8.735 8.735 8.878 -0.143 RESID 25 (E): N 119.198 119.198 119.411 -0.213 RESID 25 (E): HA 3.978 3.978 4.060 -0.082 RESID 25 (E): C 180.078 180.078 179.337 0.741 RESID 25 (E): CA 59.891 59.891 59.318 0.573 RESID 25 (E): CB 29.131 29.131 28.792 0.339 RESID 25 (E): H 8.229 8.229 8.700 -0.471 RESID 26 (Q): N 119.646 119.646 118.600 1.046 RESID 26 (Q): HA 3.940 3.940 4.139 -0.199 RESID 26 (Q): C 178.154 178.154 178.385 -0.231 RESID 26 (Q): CA 57.893 57.893 58.366 -0.473 RESID 26 (Q): CB 28.902 28.902 29.102 -0.199 RESID 26 (Q): H 8.425 8.425 8.699 -0.274 RESID 27 (R): N 119.454 119.454 120.532 -1.078 RESID 27 (R): HA 3.786 3.786 4.148 -0.362 RESID 27 (R): C 177.863 177.863 178.519 -0.656 RESID 27 (R): CA 60.630 60.630 59.587 1.043 RESID 27 (R): CB 29.644 29.644 30.065 -0.421 RESID 27 (R): H 8.548 8.548 8.389 0.159 RESID 28 (N): N 116.833 116.833 117.784 -0.951 RESID 28 (N): HA 4.332 4.332 4.524 -0.192 RESID 28 (N): C 177.234 177.234 177.205 0.029 RESID 28 (N): CA 56.038 56.038 56.056 -0.018 RESID 28 (N): CB 37.685 37.685 38.345 -0.660 RESID 28 (N): H 8.569 8.569 8.521 0.048 RESID 29 (A): N 122.687 122.687 123.384 -0.697 RESID 29 (A): HA 4.054 4.054 4.017 0.037 RESID 29 (A): C 181.045 181.045 179.611 1.434 RESID 29 (A): CA 55.250 55.250 54.722 0.527 RESID 29 (A): CB 17.820 17.820 17.995 -0.175 RESID 29 (A): H 7.793 7.793 7.359 0.434 RESID 30 (F): N 116.979 116.979 117.680 -0.701 RESID 30 (F): HA 4.378 4.378 4.274 0.104 RESID 30 (F): C 177.887 177.887 177.902 -0.015 RESID 30 (F): CA 62.619 62.619 61.660 0.959 RESID 30 (F): CB 39.459 39.459 38.840 0.619 RESID 30 (F): H 8.017 8.017 7.646 0.371 RESID 31 (I): N 119.553 119.553 119.388 0.165 RESID 31 (I): HA 3.778 3.778 3.640 0.138 RESID 31 (I): C 177.084 177.084 178.093 -1.009 RESID 31 (I): CA 65.645 65.645 65.166 0.478 RESID 31 (I): CB 37.115 37.115 37.563 -0.448 RESID 31 (I): H 8.372 8.372 8.316 0.056 RESID 32 (Q): N 119.108 119.108 119.560 -0.452 RESID 32 (Q): HA 3.806 3.806 3.995 -0.189 RESID 32 (Q): C 177.836 177.836 178.420 -0.584 RESID 32 (Q): CA 58.768 58.768 59.530 -0.762 RESID 32 (Q): CB 27.978 27.978 28.687 -0.709 RESID 32 (Q): H 8.389 8.389 8.151 0.238 RESID 33 (S): N 114.437 114.437 115.311 -0.874 RESID 33 (S): HA 4.212 4.212 4.284 -0.072 RESID 33 (S): C 175.469 175.469 176.866 -1.397 RESID 33 (S): CA 62.403 62.403 60.806 1.597 RESID 33 (S): CB 63.794 63.794 62.716 1.078 RESID 33 (S): H 8.078 8.078 7.710 0.368 RESID 34 (L): N 122.967 122.967 123.729 -0.762 RESID 34 (L): HA 3.910 3.910 4.170 -0.260 RESID 34 (L): C 177.506 177.506 178.466 -0.960 RESID 34 (L): CA 57.428 57.428 57.658 -0.230 RESID 34 (L): CB 42.812 42.812 41.826 0.986 RESID 34 (L): H 8.495 8.495 8.287 0.208 RESID 35 (K): N 115.859 115.859 119.168 -3.309 RESID 35 (K): HA 3.813 3.813 4.208 -0.395 RESID 35 (K): C 177.628 177.628 178.420 -0.792 RESID 35 (K): CA 56.877 56.877 58.829 -1.952 RESID 35 (K): CB 32.019 32.019 32.046 -0.027 RESID 35 (K): H 7.815 7.815 7.634 0.181 RESID 36 (D): N 116.741 116.741 117.495 -0.754 RESID 36 (D): HA 4.514 4.514 4.602 -0.088 RESID 36 (D): C 177.324 177.324 176.293 1.031 RESID 36 (D): CA 56.686 56.686 56.049 0.637 RESID 36 (D): CB 40.671 40.671 41.518 -0.847 RESID 36 (D): H 7.943 7.943 7.954 -0.011 RESID 37 (D): N 116.686 116.686 117.645 -0.959 RESID 37 (D): HA 5.041 5.041 4.998 0.043 RESID 37 (D): CA 51.946 51.946 51.762 0.184 RESID 37 (D): CB 40.523 40.523 41.679 -1.157 RESID 37 (D): H 8.125 8.125 7.862 0.263 RESID 38 (P): HA 4.583 4.583 4.543 0.040 RESID 38 (P): C 179.200 179.200 177.873 1.327 RESID 38 (P): CA 64.537 64.537 64.531 0.006 RESID 38 (P): CB 31.886 31.886 32.006 -0.120 RESID 39 (S): N 114.963 114.963 115.183 -0.220 RESID 39 (S): HA 4.178 4.178 4.289 -0.111 RESID 39 (S): C 176.151 176.151 175.946 0.205 RESID 39 (S): CA 61.197 61.197 60.646 0.551 RESID 39 (S): CB 62.729 62.729 61.889 0.840 RESID 39 (S): H 8.315 8.315 8.533 -0.218 RESID 40 (Q): N 120.058 120.058 120.631 -0.573 RESID 40 (Q): HA 4.660 4.660 4.517 0.143 RESID 40 (Q): C 176.192 176.192 177.305 -1.113 RESID 40 (Q): CA 54.981 54.981 55.416 -0.436 RESID 40 (Q): CB 28.168 28.168 27.865 0.303 RESID 40 (Q): H 7.820 7.820 7.883 -0.063 RESID 41 (S): N 115.553 115.553 116.888 -1.335 RESID 41 (S): HA 3.845 3.845 4.077 -0.232 RESID 41 (S): C 174.181 174.181 175.213 -1.032 RESID 41 (S): CA 63.957 63.957 61.218 2.739 RESID 41 (S): CB 63.191 63.191 63.072 0.119 RESID 41 (S): H 7.666 7.666 7.689 -0.023 RESID 42 (A): N 122.360 122.360 120.850 1.510 RESID 42 (A): HA 4.123 4.123 4.228 -0.105 RESID 42 (A): C 180.996 180.996 178.567 2.429 RESID 42 (A): CA 55.563 55.563 53.816 1.746 RESID 42 (A): CB 18.056 18.056 19.110 -1.054 RESID 42 (A): H 8.556 8.556 8.155 0.401 RESID 43 (N): N 118.974 118.974 118.965 0.009 RESID 43 (N): HA 4.519 4.519 4.583 -0.064 RESID 43 (N): C 177.972 177.972 177.689 0.283 RESID 43 (N): CA 55.854 55.854 56.307 -0.453 RESID 43 (N): CB 38.149 38.149 38.505 -0.356 RESID 43 (N): H 7.950 7.950 7.907 0.043 RESID 44 (L): N 122.070 122.070 120.566 1.504 RESID 44 (L): HA 4.189 4.189 4.338 -0.149 RESID 44 (L): C 178.332 178.332 179.344 -1.012 RESID 44 (L): CA 57.834 57.834 57.985 -0.151 RESID 44 (L): CB 42.351 42.351 41.791 0.560 RESID 44 (L): H 8.789 8.789 8.469 0.320 RESID 45 (L): N 118.621 118.621 119.218 -0.597 RESID 45 (L): HA 3.805 3.805 3.742 0.063 RESID 45 (L): C 177.832 177.832 178.480 -0.648 RESID 45 (L): CA 57.885 57.885 57.781 0.104 RESID 45 (L): CB 41.806 41.806 41.593 0.213 RESID 45 (L): H 8.283 8.283 7.587 0.696 RESID 46 (A): N 119.525 119.525 120.591 -1.066 RESID 46 (A): HA 4.010 4.010 3.877 0.133 RESID 46 (A): C 181.250 181.250 179.970 1.280 RESID 46 (A): CA 55.296 55.296 55.109 0.187 RESID 46 (A): CB 17.951 17.951 18.024 -0.073 RESID 46 (A): H 7.640 7.640 7.707 -0.067 RESID 47 (E): N 119.572 119.572 118.275 1.297 RESID 47 (E): HA 4.030 4.030 4.094 -0.064 RESID 47 (E): C 178.895 178.895 178.863 0.032 RESID 47 (E): CA 59.166 59.166 58.948 0.218 RESID 47 (E): CB 29.538 29.538 29.833 -0.295 RESID 47 (E): H 8.139 8.139 8.325 -0.186 RESID 48 (A): N 123.953 123.953 122.470 1.483 RESID 48 (A): HA 3.527 3.527 3.546 -0.019 RESID 48 (A): C 179.636 179.636 179.136 0.500 RESID 48 (A): CA 55.516 55.516 54.373 1.143 RESID 48 (A): CB 17.245 17.245 17.660 -0.415 RESID 48 (A): H 8.468 8.468 7.638 0.830 RESID 49 (K): N 117.926 117.926 118.216 -0.290 RESID 49 (K): HA 3.739 3.739 3.888 -0.149 RESID 49 (K): C 178.761 178.761 178.725 0.036 RESID 49 (K): CA 60.392 60.392 59.648 0.744 RESID 49 (K): CB 32.089 32.089 32.300 -0.211 RESID 49 (K): H 8.459 8.459 8.378 0.081 RESID 50 (K): N 120.194 120.194 119.404 0.790 RESID 50 (K): HA 4.088 4.088 4.067 0.021 RESID 50 (K): C 179.859 179.859 178.829 1.030 RESID 50 (K): CA 59.735 59.735 59.075 0.660 RESID 50 (K): CB 32.462 32.462 32.513 -0.051 RESID 50 (K): H 7.702 7.702 7.758 -0.056 RESID 51 (L): N 122.126 122.126 119.385 2.741 RESID 51 (L): HA 4.127 4.127 4.220 -0.093 RESID 51 (L): C 178.123 178.123 178.127 -0.004 RESID 51 (L): CA 57.597 57.597 56.715 0.882 RESID 51 (L): CB 42.352 42.352 42.052 0.300 RESID 51 (L): H 8.023 8.023 7.489 0.534 RESID 52 (N): N 116.675 116.675 116.974 -0.299 RESID 52 (N): HA 3.935 3.935 4.363 -0.428 RESID 52 (N): C 177.668 177.668 176.487 1.181 RESID 52 (N): CA 57.917 57.917 56.232 1.685 RESID 52 (N): CB 41.936 41.936 38.700 3.236 RESID 52 (N): H 8.537 8.537 8.256 0.281 RESID 53 (D): N 118.725 118.725 117.346 1.379 RESID 53 (D): HA 4.444 4.444 4.566 -0.122 RESID 53 (D): C 178.936 178.936 177.181 1.755 RESID 53 (D): CA 56.933 56.933 55.223 1.710 RESID 53 (D): CB 40.095 40.095 41.270 -1.175 RESID 53 (D): H 8.220 8.220 7.636 0.584 RESID 54 (A): N 122.872 122.872 121.558 1.314 RESID 54 (A): HA 4.232 4.232 4.117 0.115 RESID 54 (A): C 179.354 179.354 179.058 0.296 RESID 54 (A): CA 54.341 54.341 54.279 0.062 RESID 54 (A): CB 18.605 18.605 19.206 -0.601 RESID 54 (A): H 8.037 8.037 7.576 0.461 RESID 55 (Q): N 115.052 115.052 116.386 -1.334 RESID 55 (Q): HA 4.378 4.378 4.341 0.037 RESID 55 (Q): C 174.116 174.116 175.034 -0.918 RESID 55 (Q): CA 54.954 54.954 54.824 0.130 RESID 55 (Q): CB 28.224 28.224 29.246 -1.022 RESID 55 (Q): H 7.512 7.512 7.720 -0.208 RESID 56 (A): N 124.556 124.556 123.938 0.618 RESID 56 (A): HA 4.348 4.348 4.316 0.032 RESID 56 (A): CA 51.037 51.037 51.150 -0.113 RESID 56 (A): CB 17.979 17.979 18.664 -0.685 RESID 56 (A): H 7.100 7.100 7.681 -0.581 RESID 57 (P): HA 4.412 4.412 4.592 -0.180 RESID 57 (P): C 176.151 176.151 176.539 -0.388 RESID 57 (P): CA 63.283 63.283 62.284 0.999 RESID 57 (P): CB 31.993 31.993 32.301 -0.308 N HA C CA CB H RESID 3 (N): 2.136 0.685 0.203 -0.435 0.901 -0.032 RESID 4 (K): 5.297 0.204 0.232 0.115 0.606 0.263 RESID 5 (F): 4.262 ----- 0.492 -0.468 4.019 0.854 RESID 6 (N): 1.779 0.136 -0.564 -0.119 0.197 0.393 RESID 7 (K): 0.396 -0.156 -0.081 -0.475 -0.122 -0.162 RESID 8 (E): 1.467 0.089 1.051 0.150 -0.102 -0.491 RESID 9 (Q): 3.129 -0.034 -1.001 0.316 0.357 -0.211 RESID 10 (Q): 0.223 -0.895 -1.440 -0.084 0.251 0.489 RESID 11 (N): -2.725 -0.210 0.154 0.077 0.218 -0.262 RESID 12 (A): -1.603 -0.086 -1.478 0.449 -0.135 -0.216 RESID 13 (F): -2.226 -0.419 -1.470 -0.188 -0.125 0.574 RESID 14 (Y): -1.620 -0.097 0.661 -1.848 -0.965 0.040 RESID 15 (E): 0.059 0.092 1.212 1.368 0.425 -0.387 RESID 16 (I): 0.510 -0.352 0.472 1.547 -0.625 0.922 RESID 17 (L): -2.344 -0.266 -1.823 -0.075 0.607 0.283 RESID 18 (H): -3.070 0.202 -1.015 -1.234 0.388 -1.104 RESID 19 (L): 1.727 0.172 ----- -0.594 -1.092 -0.422 RESID 20 (P): ----- 0.004 0.377 -0.021 0.400 ----- RESID 21 (N): -2.593 0.503 0.762 -1.473 0.516 0.847 RESID 22 (L): -4.175 0.032 1.584 -0.474 -0.932 -1.520 RESID 23 (N): -2.840 0.094 -0.677 -0.210 -0.561 0.386 RESID 24 (E): 0.131 -0.082 -0.118 0.351 0.396 -0.143 RESID 25 (E): -0.213 -0.082 0.741 0.573 0.339 -0.471 RESID 26 (Q): 1.046 -0.199 -0.231 -0.473 -0.199 -0.274 RESID 27 (R): -1.078 -0.362 -0.656 1.043 -0.421 0.159 RESID 28 (N): -0.951 -0.192 0.029 -0.018 -0.660 0.048 RESID 29 (A): -0.697 0.037 1.434 0.527 -0.175 0.434 RESID 30 (F): -0.701 0.104 -0.015 0.959 0.619 0.371 RESID 31 (I): 0.165 0.138 -1.009 0.478 -0.448 0.056 RESID 32 (Q): -0.452 -0.189 -0.584 -0.762 -0.709 0.238 RESID 33 (S): -0.874 -0.072 -1.397 1.597 1.078 0.368 RESID 34 (L): -0.762 -0.260 -0.960 -0.230 0.986 0.208 RESID 35 (K): -3.309 -0.395 -0.792 -1.952 -0.027 0.181 RESID 36 (D): -0.754 -0.088 1.031 0.637 -0.847 -0.011 RESID 37 (D): -0.959 0.043 ----- 0.184 -1.157 0.263 RESID 38 (P): ----- 0.040 1.327 0.006 -0.120 ----- RESID 39 (S): -0.220 -0.111 0.205 0.551 0.840 -0.218 RESID 40 (Q): -0.573 0.143 -1.113 -0.436 0.303 -0.063 RESID 41 (S): -1.335 -0.232 -1.032 2.739 0.119 -0.023 RESID 42 (A): 1.510 -0.105 2.429 1.746 -1.054 0.401 RESID 43 (N): 0.009 -0.064 0.283 -0.453 -0.356 0.043 RESID 44 (L): 1.504 -0.149 -1.012 -0.151 0.560 0.320 RESID 45 (L): -0.597 0.063 -0.648 0.104 0.213 0.696 RESID 46 (A): -1.066 0.133 1.280 0.187 -0.073 -0.067 RESID 47 (E): 1.297 -0.064 0.032 0.218 -0.295 -0.186 RESID 48 (A): 1.483 -0.019 0.500 1.143 -0.415 0.830 RESID 49 (K): -0.290 -0.149 0.036 0.744 -0.211 0.081 RESID 50 (K): 0.790 0.021 1.030 0.660 -0.051 -0.056 RESID 51 (L): 2.741 -0.093 -0.004 0.882 0.300 0.534 RESID 52 (N): -0.299 -0.428 1.181 1.685 3.236 0.281 RESID 53 (D): 1.379 -0.122 1.755 1.710 -1.175 0.584 RESID 54 (A): 1.314 0.115 0.296 0.062 -0.601 0.461 RESID 55 (Q): -1.334 0.037 -0.918 0.130 -1.022 -0.208 RESID 56 (A): 0.618 0.032 ----- -0.113 -0.685 -0.581 RESID 57 (P): ----- -0.180 -0.388 0.999 -0.308 ----- DATA CS_STAT_INFO N RMS: 1.995 ppm Count: 53 Average Difference: -0.019 +/- 2.014 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 54 Average Difference: 0.056 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 53 Average Difference: -0.009 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 56 Average Difference: -0.214 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 56 Average Difference: -0.017 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 53 Average Difference: -0.105 +/- 0.481 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.357 125.357 125.400 -0.043 RESID 2 (D): C 175.535 175.535 174.320 1.215 RESID 2 (D): CA 54.307 54.307 53.570 0.737 RESID 2 (D): CB 41.470 41.470 41.838 -0.368 RESID 2 (D): H 8.762 8.762 8.243 0.519 RESID 3 (N): N 120.441 120.441 116.304 4.137 RESID 3 (N): HA 4.700 4.700 4.478 0.222 RESID 3 (N): C 175.246 175.246 174.891 0.355 RESID 3 (N): CA 53.289 53.289 52.618 0.671 RESID 3 (N): CB 39.086 39.086 38.719 0.367 RESID 3 (N): H 8.548 8.548 7.617 0.931 RESID 4 (K): N 121.461 121.461 120.192 1.269 RESID 4 (K): HA 4.215 4.215 4.474 -0.259 RESID 4 (K): C 176.404 176.404 175.803 0.601 RESID 4 (K): CA 56.853 56.853 55.249 1.604 RESID 4 (K): CB 32.780 32.780 33.020 -0.240 RESID 4 (K): H 8.337 8.337 8.143 0.194 RESID 5 (F): N 119.538 119.538 115.811 3.727 RESID 5 (F): C 175.433 175.433 175.087 0.346 RESID 5 (F): CA 57.792 57.792 57.925 -0.133 RESID 5 (F): CB 40.067 40.067 35.619 4.448 RESID 5 (F): H 8.277 8.277 7.967 0.310 RESID 6 (N): N 121.168 121.168 120.500 0.668 RESID 6 (N): HA 4.817 4.817 4.579 0.238 RESID 6 (N): C 175.884 175.884 176.311 -0.427 RESID 6 (N): CA 52.785 52.785 54.095 -1.310 RESID 6 (N): CB 39.371 39.371 39.277 0.094 RESID 6 (N): H 8.443 8.443 8.218 0.225 RESID 7 (K): N 121.688 121.688 120.863 0.825 RESID 7 (K): HA 3.945 3.945 4.100 -0.155 RESID 7 (K): C 178.196 178.196 178.411 -0.215 RESID 7 (K): CA 58.901 58.901 59.351 -0.450 RESID 7 (K): CB 32.125 32.125 32.439 -0.314 RESID 7 (K): H 8.460 8.460 8.576 -0.116 RESID 8 (E): N 119.926 119.926 118.539 1.387 RESID 8 (E): HA 4.081 4.081 3.970 0.111 RESID 8 (E): C 179.894 179.894 178.788 1.106 RESID 8 (E): CA 59.839 59.839 59.737 0.102 RESID 8 (E): CB 28.941 28.941 29.017 -0.076 RESID 8 (E): H 8.386 8.386 8.872 -0.486 RESID 9 (Q): N 121.401 121.401 118.005 3.396 RESID 9 (Q): HA 4.097 4.097 4.083 0.014 RESID 9 (Q): C 177.324 177.324 178.286 -0.962 RESID 9 (Q): CA 59.383 59.383 59.044 0.339 RESID 9 (Q): CB 28.869 28.869 28.486 0.383 RESID 9 (Q): H 8.307 8.307 8.714 -0.407 RESID 10 (Q): N 120.060 120.060 119.470 0.590 RESID 10 (Q): HA 3.222 3.222 4.053 -0.831 RESID 10 (Q): C 176.888 176.888 178.354 -1.466 RESID 10 (Q): CA 58.949 58.949 58.854 0.095 RESID 10 (Q): CB 28.841 28.841 28.660 0.181 RESID 10 (Q): H 8.040 8.040 7.815 0.225 RESID 11 (N): N 116.214 116.214 119.192 -2.978 RESID 11 (N): HA 4.350 4.350 4.594 -0.244 RESID 11 (N): C 177.828 177.828 177.582 0.246 RESID 11 (N): CA 56.257 56.257 56.081 0.176 RESID 11 (N): CB 38.210 38.210 38.066 0.144 RESID 11 (N): H 8.366 8.366 8.534 -0.168 RESID 12 (A): N 121.429 121.429 122.593 -1.164 RESID 12 (A): HA 4.009 4.009 4.072 -0.063 RESID 12 (A): C 177.850 177.850 179.264 -1.414 RESID 12 (A): CA 55.293 55.293 54.836 0.457 RESID 12 (A): CB 18.321 18.321 18.334 -0.013 RESID 12 (A): H 7.915 7.915 8.256 -0.341 RESID 13 (F): N 118.052 118.052 120.372 -2.320 RESID 13 (F): HA 3.573 3.573 3.970 -0.397 RESID 13 (F): C 175.832 175.832 176.960 -1.128 RESID 13 (F): CA 61.855 61.855 61.873 -0.018 RESID 13 (F): CB 38.917 38.917 39.059 -0.142 RESID 13 (F): H 8.097 8.097 7.389 0.708 RESID 14 (Y): N 116.000 116.000 117.825 -1.825 RESID 14 (Y): HA 3.985 3.985 3.875 0.110 RESID 14 (Y): C 178.860 178.860 178.072 0.788 RESID 14 (Y): CA 59.795 59.795 61.676 -1.881 RESID 14 (Y): CB 36.980 36.980 37.499 -0.519 RESID 14 (Y): H 8.040 8.040 7.741 0.299 RESID 15 (E): N 118.737 118.737 119.535 -0.798 RESID 15 (E): HA 3.971 3.971 3.753 0.218 RESID 15 (E): C 180.184 180.184 179.007 1.177 RESID 15 (E): CA 60.607 60.607 59.055 1.552 RESID 15 (E): CB 29.722 29.722 29.361 0.361 RESID 15 (E): H 8.244 8.244 8.247 -0.003 RESID 16 (I): N 119.695 119.695 118.425 1.270 RESID 16 (I): HA 3.353 3.353 3.688 -0.335 RESID 16 (I): C 177.760 177.760 177.348 0.412 RESID 16 (I): CA 65.654 65.654 64.376 1.278 RESID 16 (I): CB 37.403 37.403 37.889 -0.486 RESID 16 (I): H 8.336 8.336 7.385 0.951 RESID 17 (L): N 117.709 117.709 119.227 -1.518 RESID 17 (L): HA 3.553 3.553 3.915 -0.362 RESID 17 (L): C 176.565 176.565 177.851 -1.286 RESID 17 (L): CA 57.559 57.559 57.091 0.468 RESID 17 (L): CB 41.838 41.838 41.783 0.055 RESID 17 (L): H 7.738 7.738 7.184 0.554 RESID 18 (H): N 110.934 110.934 115.776 -4.842 RESID 18 (H): HA 4.497 4.497 4.301 0.196 RESID 18 (H): C 175.243 175.243 176.073 -0.830 RESID 18 (H): CA 56.056 56.056 56.760 -0.703 RESID 18 (H): CB 30.648 30.648 29.989 0.659 RESID 18 (H): H 7.150 7.150 7.828 -0.678 RESID 19 (L): N 123.586 123.586 122.172 1.414 RESID 19 (L): HA 4.418 4.418 4.265 0.153 RESID 19 (L): CA 53.476 53.476 53.864 -0.388 RESID 19 (L): CB 40.322 40.322 41.348 -1.026 RESID 19 (L): H 7.249 7.249 7.609 -0.360 RESID 20 (P): HA 4.431 4.431 4.459 -0.028 RESID 20 (P): C 178.092 178.092 177.667 0.425 RESID 20 (P): CA 64.897 64.897 64.794 0.103 RESID 20 (P): CB 32.572 32.572 32.189 0.383 RESID 21 (N): N 113.952 113.952 116.790 -2.838 RESID 21 (N): HA 5.009 5.009 4.500 0.509 RESID 21 (N): C 176.397 176.397 175.694 0.703 RESID 21 (N): CA 52.629 52.629 54.098 -1.469 RESID 21 (N): CB 38.810 38.810 38.444 0.366 RESID 21 (N): H 8.871 8.871 8.227 0.644 RESID 22 (L): N 117.526 117.526 122.028 -4.502 RESID 22 (L): HA 4.401 4.401 4.328 0.073 RESID 22 (L): C 176.879 176.879 175.135 1.744 RESID 22 (L): CA 54.457 54.457 55.003 -0.546 RESID 22 (L): CB 42.520 42.520 43.324 -0.804 RESID 22 (L): H 6.563 6.563 8.160 -1.597 RESID 23 (N): N 120.219 120.219 122.027 -1.808 RESID 23 (N): HA 4.868 4.868 4.713 0.155 RESID 23 (N): C 175.507 175.507 176.173 -0.666 RESID 23 (N): CA 51.416 51.416 52.403 -0.987 RESID 23 (N): CB 38.712 38.712 39.777 -1.065 RESID 23 (N): H 8.612 8.612 8.219 0.393 RESID 24 (E): N 118.801 118.801 119.745 -0.944 RESID 24 (E): HA 3.874 3.874 4.041 -0.167 RESID 24 (E): C 177.799 177.799 178.590 -0.791 RESID 24 (E): CA 60.191 60.191 60.086 0.105 RESID 24 (E): CB 29.365 29.365 29.421 -0.056 RESID 24 (E): H 8.735 8.735 8.937 -0.202 RESID 25 (E): N 119.198 119.198 119.785 -0.587 RESID 25 (E): HA 3.978 3.978 4.064 -0.086 RESID 25 (E): C 180.078 180.078 179.156 0.922 RESID 25 (E): CA 59.891 59.891 59.621 0.270 RESID 25 (E): CB 29.131 29.131 29.131 -0.000 RESID 25 (E): H 8.229 8.229 8.765 -0.536 RESID 26 (Q): N 119.646 119.646 118.213 1.433 RESID 26 (Q): HA 3.940 3.940 4.086 -0.146 RESID 26 (Q): C 178.154 178.154 178.260 -0.106 RESID 26 (Q): CA 57.893 57.893 58.668 -0.775 RESID 26 (Q): CB 28.902 28.902 28.555 0.347 RESID 26 (Q): H 8.425 8.425 8.330 0.095 RESID 27 (R): N 119.454 119.454 120.464 -1.010 RESID 27 (R): HA 3.786 3.786 4.127 -0.341 RESID 27 (R): C 177.863 177.863 178.358 -0.495 RESID 27 (R): CA 60.630 60.630 60.133 0.497 RESID 27 (R): CB 29.644 29.644 30.121 -0.477 RESID 27 (R): H 8.548 8.548 8.194 0.354 RESID 28 (N): N 116.833 116.833 117.974 -1.141 RESID 28 (N): HA 4.332 4.332 4.467 -0.135 RESID 28 (N): C 177.234 177.234 177.297 -0.063 RESID 28 (N): CA 56.038 56.038 56.136 -0.098 RESID 28 (N): CB 37.685 37.685 38.213 -0.528 RESID 28 (N): H 8.569 8.569 8.544 0.025 RESID 29 (A): N 122.687 122.687 122.833 -0.146 RESID 29 (A): HA 4.054 4.054 4.059 -0.005 RESID 29 (A): C 181.045 181.045 179.766 1.279 RESID 29 (A): CA 55.250 55.250 54.608 0.642 RESID 29 (A): CB 17.820 17.820 18.339 -0.519 RESID 29 (A): H 7.793 7.793 7.373 0.420 RESID 30 (F): N 116.979 116.979 117.852 -0.873 RESID 30 (F): HA 4.378 4.378 4.283 0.095 RESID 30 (F): C 177.887 177.887 177.845 0.042 RESID 30 (F): CA 62.619 62.619 61.634 0.985 RESID 30 (F): CB 39.459 39.459 38.853 0.606 RESID 30 (F): H 8.017 8.017 7.481 0.536 RESID 31 (I): N 119.553 119.553 119.417 0.136 RESID 31 (I): HA 3.778 3.778 3.637 0.141 RESID 31 (I): C 177.084 177.084 178.215 -1.131 RESID 31 (I): CA 65.645 65.645 65.203 0.442 RESID 31 (I): CB 37.115 37.115 37.481 -0.366 RESID 31 (I): H 8.372 8.372 8.496 -0.124 RESID 32 (Q): N 119.108 119.108 120.040 -0.932 RESID 32 (Q): HA 3.806 3.806 3.962 -0.156 RESID 32 (Q): C 177.836 177.836 178.553 -0.717 RESID 32 (Q): CA 58.768 58.768 59.721 -0.953 RESID 32 (Q): CB 27.978 27.978 28.907 -0.929 RESID 32 (Q): H 8.389 8.389 8.361 0.028 RESID 33 (S): N 114.437 114.437 116.176 -1.739 RESID 33 (S): HA 4.212 4.212 4.203 0.009 RESID 33 (S): C 175.469 175.469 177.054 -1.585 RESID 33 (S): CA 62.403 62.403 61.606 0.797 RESID 33 (S): CB 63.794 63.794 62.663 1.131 RESID 33 (S): H 8.078 8.078 7.866 0.212 RESID 34 (L): N 122.967 122.967 123.065 -0.098 RESID 34 (L): HA 3.910 3.910 4.091 -0.181 RESID 34 (L): C 177.506 177.506 178.363 -0.857 RESID 34 (L): CA 57.428 57.428 57.812 -0.383 RESID 34 (L): CB 42.812 42.812 42.041 0.771 RESID 34 (L): H 8.495 8.495 8.537 -0.042 RESID 35 (K): N 115.859 115.859 117.803 -1.944 RESID 35 (K): HA 3.813 3.813 4.145 -0.332 RESID 35 (K): C 177.628 177.628 178.024 -0.396 RESID 35 (K): CA 56.877 56.877 58.438 -1.561 RESID 35 (K): CB 32.019 32.019 32.009 0.010 RESID 35 (K): H 7.815 7.815 7.607 0.208 RESID 36 (D): N 116.741 116.741 117.083 -0.342 RESID 36 (D): HA 4.514 4.514 4.561 -0.047 RESID 36 (D): C 177.324 177.324 176.410 0.914 RESID 36 (D): CA 56.686 56.686 56.463 0.223 RESID 36 (D): CB 40.671 40.671 41.963 -1.292 RESID 36 (D): H 7.943 7.943 7.939 0.004 RESID 37 (D): N 116.686 116.686 117.893 -1.207 RESID 37 (D): HA 5.041 5.041 5.062 -0.021 RESID 37 (D): CA 51.946 51.946 51.998 -0.052 RESID 37 (D): CB 40.523 40.523 42.268 -1.745 RESID 37 (D): H 8.125 8.125 7.917 0.208 RESID 38 (P): HA 4.583 4.583 4.628 -0.045 RESID 38 (P): C 179.200 179.200 177.878 1.322 RESID 38 (P): CA 64.537 64.537 64.379 0.158 RESID 38 (P): CB 31.886 31.886 32.320 -0.434 RESID 39 (S): N 114.963 114.963 113.708 1.255 RESID 39 (S): HA 4.178 4.178 4.246 -0.068 RESID 39 (S): C 176.151 176.151 176.173 -0.022 RESID 39 (S): CA 61.197 61.197 61.028 0.169 RESID 39 (S): CB 62.729 62.729 62.892 -0.163 RESID 39 (S): H 8.315 8.315 7.762 0.553 RESID 40 (Q): N 120.058 120.058 119.053 1.005 RESID 40 (Q): HA 4.660 4.660 4.520 0.140 RESID 40 (Q): C 176.192 176.192 177.066 -0.874 RESID 40 (Q): CA 54.981 54.981 55.208 -0.227 RESID 40 (Q): CB 28.168 28.168 28.221 -0.053 RESID 40 (Q): H 7.820 7.820 7.885 -0.065 RESID 41 (S): N 115.553 115.553 116.845 -1.292 RESID 41 (S): HA 3.845 3.845 4.097 -0.252 RESID 41 (S): C 174.181 174.181 175.606 -1.425 RESID 41 (S): CA 63.957 63.957 62.007 1.950 RESID 41 (S): CB 63.191 63.191 62.346 0.845 RESID 41 (S): H 7.666 7.666 7.763 -0.097 RESID 42 (A): N 122.360 122.360 122.756 -0.396 RESID 42 (A): HA 4.123 4.123 4.186 -0.063 RESID 42 (A): C 180.996 180.996 178.951 2.045 RESID 42 (A): CA 55.563 55.563 54.141 1.422 RESID 42 (A): CB 18.056 18.056 18.981 -0.925 RESID 42 (A): H 8.556 8.556 8.104 0.452 RESID 43 (N): N 118.974 118.974 118.841 0.133 RESID 43 (N): HA 4.519 4.519 4.552 -0.033 RESID 43 (N): C 177.972 177.972 177.747 0.225 RESID 43 (N): CA 55.854 55.854 56.389 -0.535 RESID 43 (N): CB 38.149 38.149 38.508 -0.359 RESID 43 (N): H 7.950 7.950 7.899 0.051 RESID 44 (L): N 122.070 122.070 120.565 1.505 RESID 44 (L): HA 4.189 4.189 4.436 -0.247 RESID 44 (L): C 178.332 178.332 179.388 -1.056 RESID 44 (L): CA 57.834 57.834 57.903 -0.069 RESID 44 (L): CB 42.351 42.351 41.790 0.561 RESID 44 (L): H 8.789 8.789 8.692 0.097 RESID 45 (L): N 118.621 118.621 119.772 -1.151 RESID 45 (L): HA 3.805 3.805 3.757 0.048 RESID 45 (L): C 177.832 177.832 178.518 -0.686 RESID 45 (L): CA 57.885 57.885 57.628 0.257 RESID 45 (L): CB 41.806 41.806 41.595 0.211 RESID 45 (L): H 8.283 8.283 7.508 0.775 RESID 46 (A): N 119.525 119.525 120.797 -1.272 RESID 46 (A): HA 4.010 4.010 3.883 0.127 RESID 46 (A): C 181.250 181.250 179.764 1.486 RESID 46 (A): CA 55.296 55.296 55.170 0.126 RESID 46 (A): CB 17.951 17.951 18.044 -0.093 RESID 46 (A): H 7.640 7.640 7.665 -0.025 RESID 47 (E): N 119.572 119.572 118.562 1.010 RESID 47 (E): HA 4.030 4.030 4.042 -0.012 RESID 47 (E): C 178.895 178.895 178.965 -0.070 RESID 47 (E): CA 59.166 59.166 59.110 0.056 RESID 47 (E): CB 29.538 29.538 29.771 -0.234 RESID 47 (E): H 8.139 8.139 8.336 -0.197 RESID 48 (A): N 123.953 123.953 122.158 1.795 RESID 48 (A): HA 3.527 3.527 3.563 -0.036 RESID 48 (A): C 179.636 179.636 179.190 0.446 RESID 48 (A): CA 55.516 55.516 54.427 1.089 RESID 48 (A): CB 17.245 17.245 17.554 -0.309 RESID 48 (A): H 8.468 8.468 7.680 0.788 RESID 49 (K): N 117.926 117.926 118.323 -0.397 RESID 49 (K): HA 3.739 3.739 3.882 -0.143 RESID 49 (K): C 178.761 178.761 178.764 -0.003 RESID 49 (K): CA 60.392 60.392 59.603 0.789 RESID 49 (K): CB 32.089 32.089 32.283 -0.195 RESID 49 (K): H 8.459 8.459 8.090 0.369 RESID 50 (K): N 120.194 120.194 119.723 0.471 RESID 50 (K): HA 4.088 4.088 4.061 0.027 RESID 50 (K): C 179.859 179.859 179.010 0.849 RESID 50 (K): CA 59.735 59.735 59.187 0.548 RESID 50 (K): CB 32.462 32.462 32.542 -0.080 RESID 50 (K): H 7.702 7.702 7.900 -0.198 RESID 51 (L): N 122.126 122.126 119.509 2.617 RESID 51 (L): HA 4.127 4.127 4.183 -0.056 RESID 51 (L): C 178.123 178.123 178.178 -0.055 RESID 51 (L): CA 57.597 57.597 56.893 0.704 RESID 51 (L): CB 42.352 42.352 41.954 0.398 RESID 51 (L): H 8.023 8.023 7.665 0.358 RESID 52 (N): N 116.675 116.675 116.955 -0.280 RESID 52 (N): HA 3.935 3.935 4.394 -0.459 RESID 52 (N): C 177.668 177.668 176.346 1.322 RESID 52 (N): CA 57.917 57.917 56.175 1.742 RESID 52 (N): CB 41.936 41.936 38.652 3.284 RESID 52 (N): H 8.537 8.537 8.155 0.382 RESID 53 (D): N 118.725 118.725 117.560 1.165 RESID 53 (D): HA 4.444 4.444 4.531 -0.087 RESID 53 (D): C 178.936 178.936 177.008 1.928 RESID 53 (D): CA 56.933 56.933 55.513 1.420 RESID 53 (D): CB 40.095 40.095 41.273 -1.178 RESID 53 (D): H 8.220 8.220 7.750 0.470 RESID 54 (A): N 122.872 122.872 121.833 1.039 RESID 54 (A): HA 4.232 4.232 4.142 0.090 RESID 54 (A): C 179.354 179.354 178.835 0.519 RESID 54 (A): CA 54.341 54.341 53.971 0.370 RESID 54 (A): CB 18.605 18.605 19.270 -0.665 RESID 54 (A): H 8.037 8.037 7.184 0.853 RESID 55 (Q): N 115.052 115.052 116.562 -1.510 RESID 55 (Q): HA 4.378 4.378 4.324 0.054 RESID 55 (Q): C 174.116 174.116 174.972 -0.856 RESID 55 (Q): CA 54.954 54.954 54.902 0.052 RESID 55 (Q): CB 28.224 28.224 29.184 -0.960 RESID 55 (Q): H 7.512 7.512 7.737 -0.225 RESID 56 (A): N 124.556 124.556 123.920 0.636 RESID 56 (A): HA 4.348 4.348 4.382 -0.034 RESID 56 (A): CA 51.037 51.037 50.926 0.111 RESID 56 (A): CB 17.979 17.979 18.660 -0.681 RESID 56 (A): H 7.100 7.100 7.650 -0.550 RESID 57 (P): HA 4.412 4.412 4.512 -0.100 RESID 57 (P): C 176.151 176.151 176.679 -0.528 RESID 57 (P): CA 63.283 63.283 62.347 0.936 RESID 57 (P): CB 31.993 31.993 32.182 -0.189 N HA C CA CB H RESID 3 (N): 4.137 0.222 0.355 0.671 0.367 0.931 RESID 4 (K): 1.269 -0.259 0.601 1.604 -0.240 0.194 RESID 5 (F): 3.727 ----- 0.346 -0.133 4.448 0.310 RESID 6 (N): 0.668 0.238 -0.427 -1.310 0.094 0.225 RESID 7 (K): 0.825 -0.155 -0.215 -0.450 -0.314 -0.116 RESID 8 (E): 1.387 0.111 1.106 0.102 -0.076 -0.486 RESID 9 (Q): 3.396 0.014 -0.962 0.339 0.383 -0.407 RESID 10 (Q): 0.590 -0.831 -1.466 0.095 0.181 0.225 RESID 11 (N): -2.978 -0.244 0.246 0.176 0.144 -0.168 RESID 12 (A): -1.164 -0.063 -1.414 0.457 -0.013 -0.341 RESID 13 (F): -2.320 -0.397 -1.128 -0.018 -0.142 0.708 RESID 14 (Y): -1.825 0.110 0.788 -1.881 -0.519 0.299 RESID 15 (E): -0.798 0.218 1.177 1.552 0.361 -0.003 RESID 16 (I): 1.270 -0.335 0.412 1.278 -0.486 0.951 RESID 17 (L): -1.518 -0.362 -1.286 0.468 0.055 0.554 RESID 18 (H): -4.842 0.196 -0.830 -0.703 0.659 -0.678 RESID 19 (L): 1.414 0.153 ----- -0.388 -1.026 -0.360 RESID 20 (P): ----- -0.028 0.425 0.103 0.383 ----- RESID 21 (N): -2.838 0.509 0.703 -1.469 0.366 0.644 RESID 22 (L): -4.502 0.073 1.744 -0.546 -0.804 -1.597 RESID 23 (N): -1.808 0.155 -0.666 -0.987 -1.065 0.393 RESID 24 (E): -0.944 -0.167 -0.791 0.105 -0.056 -0.202 RESID 25 (E): -0.587 -0.086 0.922 0.270 -0.000 -0.536 RESID 26 (Q): 1.433 -0.146 -0.106 -0.775 0.347 0.095 RESID 27 (R): -1.010 -0.341 -0.495 0.497 -0.477 0.354 RESID 28 (N): -1.141 -0.135 -0.063 -0.098 -0.528 0.025 RESID 29 (A): -0.146 -0.005 1.279 0.642 -0.519 0.420 RESID 30 (F): -0.873 0.095 0.042 0.985 0.606 0.536 RESID 31 (I): 0.136 0.141 -1.131 0.442 -0.366 -0.124 RESID 32 (Q): -0.932 -0.156 -0.717 -0.953 -0.929 0.028 RESID 33 (S): -1.739 0.009 -1.585 0.797 1.131 0.212 RESID 34 (L): -0.098 -0.181 -0.857 -0.383 0.771 -0.042 RESID 35 (K): -1.944 -0.332 -0.396 -1.561 0.010 0.208 RESID 36 (D): -0.342 -0.047 0.914 0.223 -1.292 0.004 RESID 37 (D): -1.207 -0.021 ----- -0.052 -1.745 0.208 RESID 38 (P): ----- -0.045 1.322 0.158 -0.434 ----- RESID 39 (S): 1.255 -0.068 -0.022 0.169 -0.163 0.553 RESID 40 (Q): 1.005 0.140 -0.874 -0.227 -0.053 -0.065 RESID 41 (S): -1.292 -0.252 -1.425 1.950 0.845 -0.097 RESID 42 (A): -0.396 -0.063 2.045 1.422 -0.925 0.452 RESID 43 (N): 0.133 -0.033 0.225 -0.535 -0.359 0.051 RESID 44 (L): 1.505 -0.247 -1.056 -0.069 0.561 0.097 RESID 45 (L): -1.151 0.048 -0.686 0.257 0.211 0.775 RESID 46 (A): -1.272 0.127 1.486 0.126 -0.093 -0.025 RESID 47 (E): 1.010 -0.012 -0.070 0.056 -0.234 -0.197 RESID 48 (A): 1.795 -0.036 0.446 1.089 -0.309 0.788 RESID 49 (K): -0.397 -0.143 -0.003 0.789 -0.195 0.369 RESID 50 (K): 0.471 0.027 0.849 0.548 -0.080 -0.198 RESID 51 (L): 2.617 -0.056 -0.055 0.704 0.398 0.358 RESID 52 (N): -0.280 -0.459 1.322 1.742 3.284 0.382 RESID 53 (D): 1.165 -0.087 1.928 1.420 -1.178 0.470 RESID 54 (A): 1.039 0.090 0.519 0.370 -0.665 0.853 RESID 55 (Q): -1.510 0.054 -0.856 0.052 -0.960 -0.225 RESID 56 (A): 0.636 -0.034 ----- 0.111 -0.681 -0.550 RESID 57 (P): ----- -0.100 -0.528 0.936 -0.189 ----- DATA CS_STAT_INFO N RMS: 1.791 ppm Count: 53 Average Difference: 0.170 +/- 1.800 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 54 Average Difference: 0.059 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 53 Average Difference: -0.044 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 56 Average Difference: -0.195 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 56 Average Difference: 0.033 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 53 Average Difference: -0.128 +/- 0.464 ppm