For BMRB entry 25468: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.280 2.264 RESID 2 (D): HA 4.698 4.698 4.628 0.070 RESID 2 (D): CB 39.907 39.907 41.093 -1.185 RESID 2 (D): H 8.843 8.843 8.411 0.432 RESID 3 (I): N 121.633 121.633 122.380 -0.747 RESID 3 (I): HA 4.158 4.158 4.034 0.124 RESID 3 (I): CA 61.110 61.110 60.485 0.625 RESID 3 (I): CB 39.038 39.038 36.910 2.128 RESID 3 (I): H 8.356 8.356 7.637 0.719 RESID 4 (D): N 124.028 124.028 128.552 -4.524 RESID 4 (D): HA 4.627 4.627 4.491 0.136 RESID 4 (D): CA 53.776 53.776 54.836 -1.060 RESID 4 (D): CB 40.216 40.216 41.679 -1.463 RESID 4 (D): H 8.460 8.460 8.725 -0.265 RESID 5 (G): N 110.531 110.531 108.817 1.714 RESID 5 (G): CA 45.714 45.714 45.621 0.093 RESID 5 (G): H 8.405 8.405 8.572 -0.167 RESID 6 (R): N 119.193 119.193 120.035 -0.842 RESID 6 (R): HA 4.347 4.347 4.438 -0.091 RESID 6 (R): CA 56.247 56.247 54.996 1.251 RESID 6 (R): CB 31.089 31.089 30.754 0.335 RESID 6 (R): H 8.128 8.128 8.095 0.033 RESID 7 (K): N 120.971 120.971 119.288 1.683 RESID 7 (K): HA 4.769 4.769 4.583 0.186 RESID 7 (K): CB 33.230 33.230 32.404 0.826 RESID 7 (K): H 7.984 7.984 7.720 0.264 RESID 8 (P): HA 4.538 4.538 4.417 0.121 RESID 8 (P): CA 63.203 63.203 62.343 0.860 RESID 8 (P): CB 31.855 31.855 32.249 -0.394 RESID 9 (L): N 123.948 123.948 124.062 -0.114 RESID 9 (L): HA 4.487 4.487 4.599 -0.112 RESID 9 (L): CA 53.511 53.511 53.340 0.171 RESID 9 (L): CB 46.759 46.759 44.175 2.584 RESID 9 (L): H 7.801 7.801 7.954 -0.153 RESID 10 (L): N 130.176 130.176 128.282 1.894 RESID 10 (L): HA 4.554 4.554 4.996 -0.442 RESID 10 (L): CA 55.471 55.471 54.630 0.841 RESID 10 (L): CB 42.103 42.103 43.263 -1.160 RESID 10 (L): H 8.422 8.422 8.660 -0.238 RESID 11 (I): N 120.839 120.839 121.640 -0.801 RESID 11 (I): HA 4.386 4.386 4.588 -0.202 RESID 11 (I): CA 61.531 61.531 60.934 0.597 RESID 11 (I): CB 39.357 39.357 39.002 0.355 RESID 11 (I): H 8.289 8.289 8.659 -0.370 RESID 12 (G): N 106.385 106.385 107.787 -1.402 RESID 12 (G): CA 44.743 44.743 45.556 -0.813 RESID 12 (G): H 7.125 7.125 7.458 -0.333 RESID 13 (T): N 110.566 110.566 116.126 -5.560 RESID 13 (T): HA 4.676 4.676 4.686 -0.010 RESID 13 (T): CA 62.119 62.119 63.209 -1.090 RESID 13 (T): CB 71.115 71.115 69.867 1.248 RESID 13 (T): H 9.046 9.046 8.222 0.824 RESID 14 (C): N 117.216 117.216 126.577 -9.361 RESID 14 (C): HA 4.900 4.900 4.513 0.387 RESID 14 (C): CA 58.201 58.201 61.210 -3.009 RESID 14 (C): CB 44.631 44.631 26.303 18.328 RESID 14 (C): H 8.436 8.436 8.499 -0.063 RESID 15 (I): N 118.247 118.247 119.491 -1.244 RESID 15 (I): HA 3.886 3.886 3.703 0.183 RESID 15 (I): CA 63.301 63.301 64.587 -1.286 RESID 15 (I): CB 37.496 37.496 37.924 -0.428 RESID 15 (I): H 7.244 7.244 8.146 -0.902 RESID 16 (E): N 119.649 119.649 117.901 1.748 RESID 16 (E): HA 3.833 3.833 4.047 -0.214 RESID 16 (E): CA 57.902 57.902 57.188 0.714 RESID 16 (E): CB 28.781 28.781 30.289 -1.508 RESID 16 (E): H 7.066 7.066 8.003 -0.937 RESID 17 (F): N 114.996 114.996 120.244 -5.248 RESID 17 (F): HA 4.564 4.564 4.998 -0.434 RESID 17 (F): CA 54.528 54.528 55.513 -0.985 RESID 17 (F): CB 39.890 39.890 38.894 0.996 RESID 17 (F): H 8.148 8.148 7.808 0.340 RESID 18 (P): HA 4.853 4.853 4.635 0.218 RESID 18 (P): CA 62.917 62.917 62.944 -0.027 RESID 18 (P): CB 31.868 31.868 32.554 -0.687 RESID 19 (T): N 114.536 114.536 114.619 -0.083 RESID 19 (T): HA 3.650 3.650 3.951 -0.301 RESID 19 (T): CA 68.731 68.731 67.944 0.787 RESID 19 (T): CB 69.792 69.792 68.541 1.251 RESID 19 (T): H 8.370 8.370 8.576 -0.206 RESID 20 (E): N 120.374 120.374 121.139 -0.765 RESID 20 (E): HA 4.193 4.193 4.178 0.015 RESID 20 (E): CA 60.045 60.045 59.678 0.367 RESID 20 (E): CB 28.256 28.256 28.767 -0.511 RESID 20 (E): H 9.038 9.038 8.799 0.239 RESID 21 (K): N 122.432 122.432 119.872 2.560 RESID 21 (K): HA 4.165 4.165 4.137 0.028 RESID 21 (K): CA 59.210 59.210 59.034 0.176 RESID 21 (K): CB 33.127 33.127 32.269 0.858 RESID 21 (K): H 7.622 7.622 8.183 -0.561 RESID 22 (C): N 121.466 121.466 120.681 0.785 RESID 22 (C): HA 4.085 4.085 4.065 0.020 RESID 22 (C): CA 58.769 58.769 61.890 -3.121 RESID 22 (C): CB 36.594 36.594 26.005 10.589 RESID 22 (C): H 9.356 9.356 8.688 0.668 RESID 23 (N): N 115.604 115.604 118.926 -3.322 RESID 23 (N): HA 4.045 4.045 4.454 -0.409 RESID 23 (N): CA 57.867 57.867 56.610 1.257 RESID 23 (N): CB 39.304 39.304 37.761 1.543 RESID 23 (N): H 7.925 7.925 8.125 -0.200 RESID 24 (K): N 116.665 116.665 121.243 -4.578 RESID 24 (K): HA 3.912 3.912 3.984 -0.072 RESID 24 (K): CA 59.909 59.909 59.754 0.155 RESID 24 (K): CB 33.035 33.035 32.297 0.738 RESID 24 (K): H 7.955 7.955 7.853 0.102 RESID 25 (T): N 116.759 116.759 115.088 1.671 RESID 25 (T): HA 3.859 3.859 4.117 -0.258 RESID 25 (T): CA 67.243 67.243 66.566 0.677 RESID 25 (T): CB 68.752 68.752 68.218 0.534 RESID 25 (T): H 8.518 8.518 8.572 -0.054 RESID 26 (C): N 121.616 121.616 119.477 2.139 RESID 26 (C): HA 4.259 4.259 4.232 0.027 RESID 26 (C): CA 57.603 57.603 61.698 -4.095 RESID 26 (C): CB 34.189 34.189 25.794 8.396 RESID 26 (C): H 8.062 8.062 8.134 -0.072 RESID 27 (I): N 124.036 124.036 121.277 2.759 RESID 27 (I): HA 4.154 4.154 4.148 0.006 RESID 27 (I): CA 65.260 65.260 64.720 0.540 RESID 27 (I): CB 38.035 38.035 37.431 0.604 RESID 27 (I): H 8.313 8.313 8.529 -0.216 RESID 28 (E): N 121.780 121.780 119.390 2.390 RESID 28 (E): HA 4.194 4.194 4.152 0.042 RESID 28 (E): CA 58.497 58.497 58.834 -0.337 RESID 28 (E): CB 27.957 27.957 29.249 -1.292 RESID 28 (E): H 8.312 8.312 8.087 0.225 RESID 29 (S): N 114.001 114.001 114.328 -0.327 RESID 29 (S): HA 4.661 4.661 4.339 0.322 RESID 29 (S): CA 58.377 58.377 58.727 -0.350 RESID 29 (S): CB 63.484 63.484 63.420 0.064 RESID 29 (S): H 7.459 7.459 7.663 -0.204 RESID 30 (N): N 112.213 112.213 114.001 -1.788 RESID 30 (N): HA 4.427 4.427 4.462 -0.035 RESID 30 (N): CA 55.041 55.041 54.868 0.173 RESID 30 (N): CB 36.344 36.344 36.233 0.111 RESID 30 (N): H 8.067 8.067 7.999 0.068 RESID 31 (F): N 116.306 116.306 117.864 -1.558 RESID 31 (F): HA 4.574 4.574 4.844 -0.270 RESID 31 (F): CA 57.969 57.969 56.400 1.569 RESID 31 (F): CB 38.699 38.699 41.033 -2.334 RESID 31 (F): H 7.861 7.861 8.202 -0.341 RESID 32 (A): N 121.103 121.103 125.593 -4.490 RESID 32 (A): HA 4.191 4.191 4.294 -0.103 RESID 32 (A): CA 53.586 53.586 52.226 1.360 RESID 32 (A): CB 19.211 19.211 17.135 2.076 RESID 32 (A): H 8.403 8.403 8.824 -0.421 RESID 33 (G): N 100.820 100.820 107.263 -6.443 RESID 33 (G): CA 44.870 44.870 44.518 0.352 RESID 33 (G): H 7.258 7.258 7.973 -0.715 RESID 34 (G): N 108.312 108.312 106.102 2.210 RESID 34 (G): CA 46.437 46.437 44.660 1.777 RESID 34 (G): H 8.978 8.978 8.366 0.612 RESID 35 (K): N 119.929 119.929 116.112 3.817 RESID 35 (K): HA 4.594 4.594 4.876 -0.282 RESID 35 (K): CA 54.655 54.655 54.589 0.066 RESID 35 (K): CB 37.284 37.284 35.630 1.654 RESID 35 (K): H 8.756 8.756 8.174 0.582 RESID 36 (C): N 119.831 119.831 120.588 -0.757 RESID 36 (C): HA 5.364 5.364 5.674 -0.310 RESID 36 (C): CA 57.218 57.218 58.597 -1.379 RESID 36 (C): CB 44.150 44.150 26.154 17.997 RESID 36 (C): H 8.553 8.553 8.698 -0.145 RESID 37 (V): N 120.392 120.392 121.884 -1.492 RESID 37 (V): HA 4.764 4.764 4.754 0.010 RESID 37 (V): CB 36.247 36.247 35.245 1.002 RESID 37 (V): H 9.587 9.587 8.742 0.845 RESID 38 (H): N 118.311 118.311 118.456 -0.145 RESID 38 (H): HA 5.040 5.040 5.266 -0.226 RESID 38 (H): CA 53.975 53.975 52.993 0.981 RESID 38 (H): CB 29.480 29.480 31.081 -1.601 RESID 38 (H): H 8.698 8.698 7.810 0.888 RESID 39 (I): N 124.114 124.114 121.736 2.378 RESID 39 (I): HA 4.302 4.302 4.192 0.110 RESID 39 (I): CA 59.840 59.840 59.533 0.307 RESID 39 (I): CB 38.709 38.709 37.346 1.363 RESID 39 (I): H 8.969 8.969 8.218 0.751 RESID 40 (G): N 115.080 115.080 117.336 -2.256 RESID 40 (G): CA 46.226 46.226 47.371 -1.145 RESID 40 (G): H 8.715 8.715 8.819 -0.104 RESID 41 (Q): N 121.798 121.798 122.124 -0.326 RESID 41 (Q): HA 4.304 4.304 4.414 -0.110 RESID 41 (Q): CA 55.650 55.650 55.417 0.233 RESID 41 (Q): CB 28.480 28.480 29.420 -0.940 RESID 41 (Q): H 8.672 8.672 8.263 0.409 RESID 42 (S): N 114.462 114.462 116.617 -2.155 RESID 42 (S): HA 4.347 4.347 4.301 0.046 RESID 42 (S): CA 58.072 58.072 59.892 -1.820 RESID 42 (S): CB 64.037 64.037 63.520 0.517 RESID 42 (S): H 7.725 7.725 8.694 -0.969 RESID 43 (L): N 124.166 124.166 120.249 3.917 RESID 43 (L): HA 3.950 3.950 3.793 0.157 RESID 43 (L): CA 55.295 55.295 55.379 -0.084 RESID 43 (L): CB 41.400 41.400 41.201 0.199 RESID 43 (L): H 8.576 8.576 7.611 0.965 RESID 44 (D): N 118.797 118.797 118.684 0.113 RESID 44 (D): HA 4.731 4.731 4.650 0.081 RESID 44 (D): CB 39.979 39.979 41.830 -1.851 RESID 44 (D): H 8.163 8.163 7.881 0.282 RESID 45 (F): N 123.595 123.595 123.888 -0.293 RESID 45 (F): HA 4.920 4.920 4.939 -0.019 RESID 45 (F): CA 57.607 57.607 57.966 -0.359 RESID 45 (F): CB 40.083 40.083 39.754 0.329 RESID 45 (F): H 9.042 9.042 8.757 0.285 RESID 46 (V): N 119.357 119.357 116.712 2.645 RESID 46 (V): HA 4.693 4.693 4.728 -0.035 RESID 46 (V): CA 59.915 59.915 59.699 0.216 RESID 46 (V): CB 34.666 34.666 35.827 -1.161 RESID 46 (V): H 9.555 9.555 8.733 0.822 RESID 47 (C): N 122.793 122.793 124.209 -1.416 RESID 47 (C): HA 4.830 4.830 5.367 -0.537 RESID 47 (C): CB 38.730 38.730 26.771 11.959 RESID 47 (C): H 9.044 9.044 8.798 0.246 RESID 48 (V): N 129.864 129.864 129.466 0.398 RESID 48 (V): HA 4.533 4.533 5.114 -0.581 RESID 48 (V): CA 59.817 59.817 59.659 0.158 RESID 48 (V): CB 34.398 34.398 35.887 -1.489 RESID 48 (V): H 8.616 8.616 8.167 0.449 RESID 49 (C): N 121.329 121.329 125.332 -4.003 RESID 49 (C): HA 5.148 5.148 5.413 -0.265 RESID 49 (C): CA 50.429 50.429 57.604 -7.175 RESID 49 (C): CB 33.873 33.873 28.998 4.875 RESID 49 (C): H 8.652 8.652 8.851 -0.199 RESID 50 (F): N 119.026 119.026 120.114 -1.088 RESID 50 (F): HA 4.949 4.949 5.152 -0.203 RESID 50 (F): CA 54.652 54.652 55.550 -0.898 RESID 50 (F): CB 40.593 40.593 41.548 -0.955 RESID 50 (F): H 8.472 8.472 9.274 -0.802 RESID 51 (P): HA 4.732 4.732 3.867 0.865 RESID 51 (P): CB 33.209 33.209 32.282 0.927 RESID 52 (K): N 119.951 119.951 122.263 -2.312 RESID 52 (K): HA 3.959 3.959 4.348 -0.389 RESID 52 (K): CA 57.670 57.670 57.165 0.505 RESID 52 (K): CB 33.225 33.225 33.733 -0.508 RESID 52 (K): H 8.681 8.681 8.481 0.200 RESID 53 (Y): N 118.889 118.889 118.688 0.201 RESID 53 (Y): HA 4.471 4.471 4.690 -0.219 RESID 53 (Y): CA 58.049 58.049 57.012 1.037 RESID 53 (Y): CB 38.268 38.268 38.799 -0.531 RESID 53 (Y): H 8.215 8.215 8.222 -0.007 RESID 54 (Y): N 121.087 121.087 123.923 -2.836 RESID 54 (Y): HA 4.494 4.494 4.582 -0.088 RESID 54 (Y): CA 58.101 58.101 57.805 0.296 RESID 54 (Y): CB 39.611 39.611 36.716 2.895 RESID 54 (Y): H 7.919 7.919 7.764 0.155 N HA C CA CB H RESID 3 (I): -0.747 0.124 ----- 0.625 2.128 0.719 RESID 4 (D): -4.524 0.136 ----- -1.060 -1.463 -0.265 RESID 5 (G): 1.714 ----- ----- 0.093 ----- -0.167 RESID 6 (R): -0.842 -0.091 ----- 1.251 0.335 0.033 RESID 7 (K): 1.683 0.186 ----- ----- 0.826 0.264 RESID 8 (P): ----- 0.121 ----- 0.860 -0.394 ----- RESID 9 (L): -0.114 -0.112 ----- 0.171 2.584 -0.153 RESID 10 (L): 1.894 -0.442 ----- 0.841 -1.160 -0.238 RESID 11 (I): -0.801 -0.202 ----- 0.597 0.355 -0.370 RESID 12 (G): -1.402 ----- ----- -0.813 ----- -0.333 RESID 13 (T): -5.560 -0.010 ----- -1.090 1.248 0.824 RESID 14 (C): -9.361 0.387 ----- -3.009 18.328 -0.063 RESID 15 (I): -1.244 0.183 ----- -1.286 -0.428 -0.902 RESID 16 (E): 1.748 -0.214 ----- 0.714 -1.508 -0.937 RESID 17 (F): -5.248 -0.434 ----- -0.985 0.996 0.340 RESID 18 (P): ----- 0.218 ----- -0.027 -0.687 ----- RESID 19 (T): -0.083 -0.301 ----- 0.787 1.251 -0.206 RESID 20 (E): -0.765 0.015 ----- 0.367 -0.511 0.239 RESID 21 (K): 2.560 0.028 ----- 0.176 0.858 -0.561 RESID 22 (C): 0.785 0.020 ----- -3.121 10.589 0.668 RESID 23 (N): -3.322 -0.409 ----- 1.257 1.543 -0.200 RESID 24 (K): -4.578 -0.072 ----- 0.155 0.738 0.102 RESID 25 (T): 1.671 -0.258 ----- 0.677 0.534 -0.054 RESID 26 (C): 2.139 0.027 ----- -4.095 8.396 -0.072 RESID 27 (I): 2.759 0.006 ----- 0.540 0.604 -0.216 RESID 28 (E): 2.390 0.042 ----- -0.337 -1.292 0.225 RESID 29 (S): -0.327 0.322 ----- -0.350 0.064 -0.204 RESID 30 (N): -1.788 -0.035 ----- 0.173 0.111 0.068 RESID 31 (F): -1.558 -0.270 ----- 1.569 -2.334 -0.341 RESID 32 (A): -4.490 -0.103 ----- 1.360 2.076 -0.421 RESID 33 (G): -6.443 ----- ----- 0.352 ----- -0.715 RESID 34 (G): 2.210 ----- ----- 1.777 ----- 0.612 RESID 35 (K): 3.817 -0.282 ----- 0.066 1.654 0.582 RESID 36 (C): -0.757 -0.310 ----- -1.379 17.997 -0.145 RESID 37 (V): -1.492 0.010 ----- ----- 1.002 0.845 RESID 38 (H): -0.145 -0.226 ----- 0.981 -1.601 0.888 RESID 39 (I): 2.378 0.110 ----- 0.307 1.363 0.751 RESID 40 (G): -2.256 ----- ----- -1.145 ----- -0.104 RESID 41 (Q): -0.326 -0.110 ----- 0.233 -0.940 0.409 RESID 42 (S): -2.155 0.046 ----- -1.820 0.517 -0.969 RESID 43 (L): 3.917 0.157 ----- -0.084 0.199 0.965 RESID 44 (D): 0.113 0.081 ----- ----- -1.851 0.282 RESID 45 (F): -0.293 -0.019 ----- -0.359 0.329 0.285 RESID 46 (V): 2.645 -0.035 ----- 0.216 -1.161 0.822 RESID 47 (C): -1.416 -0.537 ----- ----- 11.959 0.246 RESID 48 (V): 0.398 -0.581 ----- 0.158 -1.489 0.449 RESID 49 (C): -4.003 -0.265 ----- -7.175 4.875 -0.199 RESID 50 (F): -1.088 -0.203 ----- -0.898 -0.955 -0.802 RESID 51 (P): ----- 0.865 ----- ----- 0.927 ----- RESID 52 (K): -2.312 -0.389 ----- 0.505 -0.508 0.200 RESID 53 (Y): 0.201 -0.219 ----- 1.037 -0.531 -0.007 RESID 54 (Y): -2.836 -0.088 ----- 0.296 2.895 0.155 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 50 Average Difference: 0.700 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 53 Average Difference: 0.067 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.585 ppm Count: 47 Average Difference: 0.232 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 4.736 ppm Count: 48 Average Difference: -1.610 +/- 4.501 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 50 Average Difference: -0.055 +/- 0.497 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 120.351 3.193 RESID 2 (D): HA 4.698 4.698 4.546 0.152 RESID 2 (D): CB 39.907 39.907 41.179 -1.272 RESID 2 (D): H 8.843 8.843 8.496 0.347 RESID 3 (I): N 121.633 121.633 120.462 1.171 RESID 3 (I): HA 4.158 4.158 3.930 0.228 RESID 3 (I): CA 61.110 61.110 61.816 -0.706 RESID 3 (I): CB 39.038 39.038 37.985 1.053 RESID 3 (I): H 8.356 8.356 7.458 0.898 RESID 4 (D): N 124.028 124.028 127.503 -3.475 RESID 4 (D): HA 4.627 4.627 4.453 0.174 RESID 4 (D): CA 53.776 53.776 55.560 -1.784 RESID 4 (D): CB 40.216 40.216 41.172 -0.956 RESID 4 (D): H 8.460 8.460 8.524 -0.064 RESID 5 (G): N 110.531 110.531 107.385 3.146 RESID 5 (G): CA 45.714 45.714 44.995 0.720 RESID 5 (G): H 8.405 8.405 8.059 0.346 RESID 6 (R): N 119.193 119.193 117.875 1.318 RESID 6 (R): HA 4.347 4.347 4.493 -0.146 RESID 6 (R): CA 56.247 56.247 54.157 2.090 RESID 6 (R): CB 31.089 31.089 29.568 1.521 RESID 6 (R): H 8.128 8.128 7.780 0.348 RESID 7 (K): N 120.971 120.971 119.447 1.524 RESID 7 (K): HA 4.769 4.769 4.635 0.134 RESID 7 (K): CB 33.230 33.230 33.578 -0.348 RESID 7 (K): H 7.984 7.984 7.716 0.268 RESID 8 (P): HA 4.538 4.538 4.019 0.519 RESID 8 (P): CA 63.203 63.203 62.445 0.758 RESID 8 (P): CB 31.855 31.855 32.067 -0.212 RESID 9 (L): N 123.948 123.948 123.047 0.901 RESID 9 (L): HA 4.487 4.487 4.369 0.118 RESID 9 (L): CA 53.511 53.511 52.954 0.557 RESID 9 (L): CB 46.759 46.759 44.088 2.671 RESID 9 (L): H 7.801 7.801 7.866 -0.065 RESID 10 (L): N 130.176 130.176 128.258 1.918 RESID 10 (L): HA 4.554 4.554 4.871 -0.317 RESID 10 (L): CA 55.471 55.471 54.412 1.059 RESID 10 (L): CB 42.103 42.103 43.031 -0.928 RESID 10 (L): H 8.422 8.422 8.537 -0.115 RESID 11 (I): N 120.839 120.839 122.110 -1.271 RESID 11 (I): HA 4.386 4.386 4.531 -0.145 RESID 11 (I): CA 61.531 61.531 60.985 0.546 RESID 11 (I): CB 39.357 39.357 38.738 0.619 RESID 11 (I): H 8.289 8.289 8.701 -0.412 RESID 12 (G): N 106.385 106.385 107.015 -0.630 RESID 12 (G): CA 44.743 44.743 45.845 -1.102 RESID 12 (G): H 7.125 7.125 7.515 -0.390 RESID 13 (T): N 110.566 110.566 110.960 -0.394 RESID 13 (T): HA 4.676 4.676 5.045 -0.369 RESID 13 (T): CA 62.119 62.119 60.180 1.939 RESID 13 (T): CB 71.115 71.115 71.572 -0.457 RESID 13 (T): H 9.046 9.046 8.168 0.878 RESID 14 (C): N 117.216 117.216 121.922 -4.706 RESID 14 (C): HA 4.900 4.900 4.588 0.312 RESID 14 (C): CA 58.201 58.201 61.240 -3.039 RESID 14 (C): CB 44.631 44.631 25.769 18.862 RESID 14 (C): H 8.436 8.436 8.666 -0.230 RESID 15 (I): N 118.247 118.247 118.640 -0.393 RESID 15 (I): HA 3.886 3.886 3.826 0.060 RESID 15 (I): CA 63.301 63.301 63.801 -0.500 RESID 15 (I): CB 37.496 37.496 38.039 -0.543 RESID 15 (I): H 7.244 7.244 8.093 -0.849 RESID 16 (E): N 119.649 119.649 118.636 1.013 RESID 16 (E): HA 3.833 3.833 4.244 -0.411 RESID 16 (E): CA 57.902 57.902 56.477 1.425 RESID 16 (E): CB 28.781 28.781 31.722 -2.941 RESID 16 (E): H 7.066 7.066 8.170 -1.104 RESID 17 (F): N 114.996 114.996 121.180 -6.184 RESID 17 (F): HA 4.564 4.564 5.017 -0.453 RESID 17 (F): CA 54.528 54.528 55.760 -1.232 RESID 17 (F): CB 39.890 39.890 39.043 0.847 RESID 17 (F): H 8.148 8.148 8.319 -0.171 RESID 18 (P): HA 4.853 4.853 4.471 0.382 RESID 18 (P): CA 62.917 62.917 63.255 -0.338 RESID 18 (P): CB 31.868 31.868 32.429 -0.561 RESID 19 (T): N 114.536 114.536 113.607 0.929 RESID 19 (T): HA 3.650 3.650 3.910 -0.260 RESID 19 (T): CA 68.731 68.731 67.072 1.659 RESID 19 (T): CB 69.792 69.792 68.499 1.293 RESID 19 (T): H 8.370 8.370 8.585 -0.215 RESID 20 (E): N 120.374 120.374 120.230 0.144 RESID 20 (E): HA 4.193 4.193 4.034 0.159 RESID 20 (E): CA 60.045 60.045 59.616 0.429 RESID 20 (E): CB 28.256 28.256 28.673 -0.417 RESID 20 (E): H 9.038 9.038 8.961 0.077 RESID 21 (K): N 122.432 122.432 120.399 2.033 RESID 21 (K): HA 4.165 4.165 4.117 0.048 RESID 21 (K): CA 59.210 59.210 59.447 -0.237 RESID 21 (K): CB 33.127 33.127 32.156 0.972 RESID 21 (K): H 7.622 7.622 7.952 -0.330 RESID 22 (C): N 121.466 121.466 121.163 0.303 RESID 22 (C): HA 4.085 4.085 4.059 0.026 RESID 22 (C): CA 58.769 58.769 62.045 -3.276 RESID 22 (C): CB 36.594 36.594 26.024 10.570 RESID 22 (C): H 9.356 9.356 8.857 0.499 RESID 23 (N): N 115.604 115.604 118.991 -3.387 RESID 23 (N): HA 4.045 4.045 4.455 -0.410 RESID 23 (N): CA 57.867 57.867 56.433 1.434 RESID 23 (N): CB 39.304 39.304 37.719 1.585 RESID 23 (N): H 7.925 7.925 8.469 -0.544 RESID 24 (K): N 116.665 116.665 121.464 -4.799 RESID 24 (K): HA 3.912 3.912 3.941 -0.029 RESID 24 (K): CA 59.909 59.909 59.990 -0.081 RESID 24 (K): CB 33.035 33.035 32.249 0.786 RESID 24 (K): H 7.955 7.955 8.166 -0.211 RESID 25 (T): N 116.759 116.759 116.087 0.672 RESID 25 (T): HA 3.859 3.859 4.011 -0.152 RESID 25 (T): CA 67.243 67.243 66.365 0.878 RESID 25 (T): CB 68.752 68.752 68.609 0.143 RESID 25 (T): H 8.518 8.518 8.608 -0.090 RESID 26 (C): N 121.616 121.616 120.654 0.962 RESID 26 (C): HA 4.259 4.259 4.227 0.032 RESID 26 (C): CA 57.603 57.603 62.162 -4.559 RESID 26 (C): CB 34.189 34.189 25.789 8.400 RESID 26 (C): H 8.062 8.062 7.726 0.336 RESID 27 (I): N 124.036 124.036 120.345 3.691 RESID 27 (I): HA 4.154 4.154 4.135 0.019 RESID 27 (I): CA 65.260 65.260 64.528 0.732 RESID 27 (I): CB 38.035 38.035 36.995 1.040 RESID 27 (I): H 8.313 8.313 8.437 -0.124 RESID 28 (E): N 121.780 121.780 120.663 1.117 RESID 28 (E): HA 4.194 4.194 4.130 0.064 RESID 28 (E): CA 58.497 58.497 58.824 -0.327 RESID 28 (E): CB 27.957 27.957 29.241 -1.284 RESID 28 (E): H 8.312 8.312 7.857 0.455 RESID 29 (S): N 114.001 114.001 113.818 0.183 RESID 29 (S): HA 4.661 4.661 4.447 0.214 RESID 29 (S): CA 58.377 58.377 59.486 -1.109 RESID 29 (S): CB 63.484 63.484 63.287 0.197 RESID 29 (S): H 7.459 7.459 7.714 -0.255 RESID 30 (N): N 112.213 112.213 116.860 -4.647 RESID 30 (N): HA 4.427 4.427 4.322 0.105 RESID 30 (N): CA 55.041 55.041 54.129 0.912 RESID 30 (N): CB 36.344 36.344 36.993 -0.649 RESID 30 (N): H 8.067 8.067 7.639 0.428 RESID 31 (F): N 116.306 116.306 115.739 0.567 RESID 31 (F): HA 4.574 4.574 4.627 -0.053 RESID 31 (F): CA 57.969 57.969 56.868 1.101 RESID 31 (F): CB 38.699 38.699 42.369 -3.670 RESID 31 (F): H 7.861 7.861 7.679 0.182 RESID 32 (A): N 121.103 121.103 123.405 -2.302 RESID 32 (A): HA 4.191 4.191 4.340 -0.149 RESID 32 (A): CA 53.586 53.586 52.700 0.886 RESID 32 (A): CB 19.211 19.211 17.933 1.278 RESID 32 (A): H 8.403 8.403 9.144 -0.741 RESID 33 (G): N 100.820 100.820 105.771 -4.951 RESID 33 (G): CA 44.870 44.870 44.401 0.469 RESID 33 (G): H 7.258 7.258 7.572 -0.314 RESID 34 (G): N 108.312 108.312 105.875 2.437 RESID 34 (G): CA 46.437 46.437 44.410 2.027 RESID 34 (G): H 8.978 8.978 8.321 0.657 RESID 35 (K): N 119.929 119.929 115.806 4.123 RESID 35 (K): HA 4.594 4.594 4.790 -0.196 RESID 35 (K): CA 54.655 54.655 54.878 -0.223 RESID 35 (K): CB 37.284 37.284 35.497 1.787 RESID 35 (K): H 8.756 8.756 8.338 0.418 RESID 36 (C): N 119.831 119.831 119.509 0.322 RESID 36 (C): HA 5.364 5.364 5.603 -0.239 RESID 36 (C): CA 57.218 57.218 58.512 -1.294 RESID 36 (C): CB 44.150 44.150 26.658 17.492 RESID 36 (C): H 8.553 8.553 8.379 0.174 RESID 37 (V): N 120.392 120.392 122.476 -2.084 RESID 37 (V): HA 4.764 4.764 4.967 -0.203 RESID 37 (V): CB 36.247 36.247 35.412 0.835 RESID 37 (V): H 9.587 9.587 8.564 1.023 RESID 38 (H): N 118.311 118.311 119.114 -0.803 RESID 38 (H): HA 5.040 5.040 5.406 -0.366 RESID 38 (H): CA 53.975 53.975 52.977 0.998 RESID 38 (H): CB 29.480 29.480 31.392 -1.912 RESID 38 (H): H 8.698 8.698 7.677 1.021 RESID 39 (I): N 124.114 124.114 122.094 2.020 RESID 39 (I): HA 4.302 4.302 4.185 0.117 RESID 39 (I): CA 59.840 59.840 59.553 0.287 RESID 39 (I): CB 38.709 38.709 37.643 1.066 RESID 39 (I): H 8.969 8.969 8.496 0.473 RESID 40 (G): N 115.080 115.080 117.953 -2.873 RESID 40 (G): CA 46.226 46.226 47.348 -1.122 RESID 40 (G): H 8.715 8.715 8.816 -0.101 RESID 41 (Q): N 121.798 121.798 120.410 1.388 RESID 41 (Q): HA 4.304 4.304 4.556 -0.252 RESID 41 (Q): CA 55.650 55.650 55.290 0.360 RESID 41 (Q): CB 28.480 28.480 28.924 -0.444 RESID 41 (Q): H 8.672 8.672 8.199 0.473 RESID 42 (S): N 114.462 114.462 117.366 -2.904 RESID 42 (S): HA 4.347 4.347 4.485 -0.138 RESID 42 (S): CA 58.072 58.072 58.647 -0.575 RESID 42 (S): CB 64.037 64.037 63.404 0.633 RESID 42 (S): H 7.725 7.725 8.761 -1.036 RESID 43 (L): N 124.166 124.166 113.769 10.397 RESID 43 (L): HA 3.950 3.950 3.761 0.189 RESID 43 (L): CA 55.295 55.295 55.469 -0.174 RESID 43 (L): CB 41.400 41.400 40.082 1.318 RESID 43 (L): H 8.576 8.576 7.702 0.874 RESID 44 (D): N 118.797 118.797 119.626 -0.829 RESID 44 (D): HA 4.731 4.731 4.657 0.074 RESID 44 (D): CB 39.979 39.979 42.433 -2.454 RESID 44 (D): H 8.163 8.163 7.837 0.326 RESID 45 (F): N 123.595 123.595 124.325 -0.730 RESID 45 (F): HA 4.920 4.920 5.066 -0.146 RESID 45 (F): CA 57.607 57.607 57.236 0.371 RESID 45 (F): CB 40.083 40.083 39.673 0.410 RESID 45 (F): H 9.042 9.042 8.722 0.320 RESID 46 (V): N 119.357 119.357 119.964 -0.607 RESID 46 (V): HA 4.693 4.693 4.836 -0.143 RESID 46 (V): CA 59.915 59.915 59.743 0.172 RESID 46 (V): CB 34.666 34.666 33.539 1.127 RESID 46 (V): H 9.555 9.555 8.759 0.796 RESID 47 (C): N 122.793 122.793 126.841 -4.048 RESID 47 (C): HA 4.830 4.830 5.429 -0.599 RESID 47 (C): CB 38.730 38.730 27.064 11.666 RESID 47 (C): H 9.044 9.044 8.819 0.225 RESID 48 (V): N 129.864 129.864 128.655 1.209 RESID 48 (V): HA 4.533 4.533 5.032 -0.499 RESID 48 (V): CA 59.817 59.817 59.141 0.676 RESID 48 (V): CB 34.398 34.398 36.404 -2.006 RESID 48 (V): H 8.616 8.616 8.175 0.441 RESID 49 (C): N 121.329 121.329 122.742 -1.413 RESID 49 (C): HA 5.148 5.148 5.119 0.029 RESID 49 (C): CA 50.429 50.429 57.368 -6.939 RESID 49 (C): CB 33.873 33.873 28.797 5.077 RESID 49 (C): H 8.652 8.652 7.933 0.719 RESID 50 (F): N 119.026 119.026 118.700 0.326 RESID 50 (F): HA 4.949 4.949 5.010 -0.061 RESID 50 (F): CA 54.652 54.652 55.447 -0.795 RESID 50 (F): CB 40.593 40.593 42.192 -1.599 RESID 50 (F): H 8.472 8.472 8.945 -0.473 RESID 51 (P): HA 4.732 4.732 4.668 0.064 RESID 51 (P): CB 33.209 33.209 32.971 0.238 RESID 52 (K): N 119.951 119.951 120.370 -0.419 RESID 52 (K): HA 3.959 3.959 4.128 -0.169 RESID 52 (K): CA 57.670 57.670 58.463 -0.793 RESID 52 (K): CB 33.225 33.225 32.006 1.219 RESID 52 (K): H 8.681 8.681 8.583 0.098 RESID 53 (Y): N 118.889 118.889 111.243 7.646 RESID 53 (Y): HA 4.471 4.471 4.733 -0.262 RESID 53 (Y): CA 58.049 58.049 55.944 2.104 RESID 53 (Y): CB 38.268 38.268 37.840 0.428 RESID 53 (Y): H 8.215 8.215 7.113 1.102 RESID 54 (Y): N 121.087 121.087 125.199 -4.112 RESID 54 (Y): HA 4.494 4.494 4.556 -0.062 RESID 54 (Y): CA 58.101 58.101 58.336 -0.235 RESID 54 (Y): CB 39.611 39.611 37.331 2.280 RESID 54 (Y): H 7.919 7.919 7.806 0.113 N HA C CA CB H RESID 3 (I): 1.171 0.228 ----- -0.706 1.053 0.898 RESID 4 (D): -3.475 0.174 ----- -1.784 -0.956 -0.064 RESID 5 (G): 3.146 ----- ----- 0.720 ----- 0.346 RESID 6 (R): 1.318 -0.146 ----- 2.090 1.521 0.348 RESID 7 (K): 1.524 0.134 ----- ----- -0.348 0.268 RESID 8 (P): ----- 0.519 ----- 0.758 -0.212 ----- RESID 9 (L): 0.901 0.118 ----- 0.557 2.671 -0.065 RESID 10 (L): 1.918 -0.317 ----- 1.059 -0.928 -0.115 RESID 11 (I): -1.271 -0.145 ----- 0.546 0.619 -0.412 RESID 12 (G): -0.630 ----- ----- -1.102 ----- -0.390 RESID 13 (T): -0.394 -0.369 ----- 1.939 -0.457 0.878 RESID 14 (C): -4.706 0.312 ----- -3.039 18.862 -0.230 RESID 15 (I): -0.393 0.060 ----- -0.500 -0.543 -0.849 RESID 16 (E): 1.013 -0.411 ----- 1.425 -2.941 -1.104 RESID 17 (F): -6.184 -0.453 ----- -1.232 0.847 -0.171 RESID 18 (P): ----- 0.382 ----- -0.338 -0.561 ----- RESID 19 (T): 0.929 -0.260 ----- 1.659 1.293 -0.215 RESID 20 (E): 0.144 0.159 ----- 0.429 -0.417 0.077 RESID 21 (K): 2.033 0.048 ----- -0.237 0.972 -0.330 RESID 22 (C): 0.303 0.026 ----- -3.276 10.570 0.499 RESID 23 (N): -3.387 -0.410 ----- 1.434 1.585 -0.544 RESID 24 (K): -4.799 -0.029 ----- -0.081 0.786 -0.211 RESID 25 (T): 0.672 -0.152 ----- 0.878 0.143 -0.090 RESID 26 (C): 0.962 0.032 ----- -4.559 8.400 0.336 RESID 27 (I): 3.691 0.019 ----- 0.732 1.040 -0.124 RESID 28 (E): 1.117 0.064 ----- -0.327 -1.284 0.455 RESID 29 (S): 0.183 0.214 ----- -1.109 0.197 -0.255 RESID 30 (N): -4.647 0.105 ----- 0.912 -0.649 0.428 RESID 31 (F): 0.567 -0.053 ----- 1.101 -3.670 0.182 RESID 32 (A): -2.302 -0.149 ----- 0.886 1.278 -0.741 RESID 33 (G): -4.951 ----- ----- 0.469 ----- -0.314 RESID 34 (G): 2.437 ----- ----- 2.027 ----- 0.657 RESID 35 (K): 4.123 -0.196 ----- -0.223 1.787 0.418 RESID 36 (C): 0.322 -0.239 ----- -1.294 17.492 0.174 RESID 37 (V): -2.084 -0.203 ----- ----- 0.835 1.023 RESID 38 (H): -0.803 -0.366 ----- 0.998 -1.912 1.021 RESID 39 (I): 2.020 0.117 ----- 0.287 1.066 0.473 RESID 40 (G): -2.873 ----- ----- -1.122 ----- -0.101 RESID 41 (Q): 1.388 -0.252 ----- 0.360 -0.444 0.473 RESID 42 (S): -2.904 -0.138 ----- -0.575 0.633 -1.036 RESID 43 (L): 10.397 0.189 ----- -0.174 1.318 0.874 RESID 44 (D): -0.829 0.074 ----- ----- -2.454 0.326 RESID 45 (F): -0.730 -0.146 ----- 0.371 0.410 0.320 RESID 46 (V): -0.607 -0.143 ----- 0.172 1.127 0.796 RESID 47 (C): -4.048 -0.599 ----- ----- 11.666 0.225 RESID 48 (V): 1.209 -0.499 ----- 0.676 -2.006 0.441 RESID 49 (C): -1.413 0.029 ----- -6.939 5.077 0.719 RESID 50 (F): 0.326 -0.061 ----- -0.795 -1.599 -0.473 RESID 51 (P): ----- 0.064 ----- ----- 0.238 ----- RESID 52 (K): -0.419 -0.169 ----- -0.793 1.219 0.098 RESID 53 (Y): 7.646 -0.262 ----- 2.104 0.428 1.102 RESID 54 (Y): -4.112 -0.062 ----- -0.235 2.280 0.113 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 50 Average Difference: 0.066 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 53 Average Difference: 0.065 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.691 ppm Count: 47 Average Difference: 0.125 +/- 1.705 ppm DATA CS_STAT_INFO CB RMS: 4.758 ppm Count: 48 Average Difference: -1.557 +/- 4.544 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 50 Average Difference: -0.130 +/- 0.528 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.966 1.578 RESID 2 (D): HA 4.698 4.698 4.538 0.160 RESID 2 (D): CB 39.907 39.907 41.193 -1.286 RESID 2 (D): H 8.843 8.843 8.400 0.443 RESID 3 (I): N 121.633 121.633 121.373 0.260 RESID 3 (I): HA 4.158 4.158 4.031 0.127 RESID 3 (I): CA 61.110 61.110 61.020 0.090 RESID 3 (I): CB 39.038 39.038 38.118 0.920 RESID 3 (I): H 8.356 8.356 7.552 0.804 RESID 4 (D): N 124.028 124.028 127.229 -3.201 RESID 4 (D): HA 4.627 4.627 4.378 0.249 RESID 4 (D): CA 53.776 53.776 54.381 -0.605 RESID 4 (D): CB 40.216 40.216 40.828 -0.612 RESID 4 (D): H 8.460 8.460 8.519 -0.059 RESID 5 (G): N 110.531 110.531 109.288 1.243 RESID 5 (G): CA 45.714 45.714 45.570 0.144 RESID 5 (G): H 8.405 8.405 8.242 0.163 RESID 6 (R): N 119.193 119.193 117.831 1.362 RESID 6 (R): HA 4.347 4.347 4.364 -0.017 RESID 6 (R): CA 56.247 56.247 54.526 1.722 RESID 6 (R): CB 31.089 31.089 29.769 1.320 RESID 6 (R): H 8.128 8.128 8.168 -0.040 RESID 7 (K): N 120.971 120.971 119.256 1.715 RESID 7 (K): HA 4.769 4.769 4.608 0.161 RESID 7 (K): CB 33.230 33.230 33.270 -0.040 RESID 7 (K): H 7.984 7.984 7.639 0.345 RESID 8 (P): HA 4.538 4.538 4.083 0.455 RESID 8 (P): CA 63.203 63.203 62.732 0.471 RESID 8 (P): CB 31.855 31.855 31.646 0.209 RESID 9 (L): N 123.948 123.948 124.374 -0.426 RESID 9 (L): HA 4.487 4.487 4.394 0.093 RESID 9 (L): CA 53.511 53.511 52.861 0.651 RESID 9 (L): CB 46.759 46.759 44.778 1.981 RESID 9 (L): H 7.801 7.801 7.401 0.400 RESID 10 (L): N 130.176 130.176 127.959 2.217 RESID 10 (L): HA 4.554 4.554 4.782 -0.228 RESID 10 (L): CA 55.471 55.471 54.491 0.980 RESID 10 (L): CB 42.103 42.103 43.721 -1.619 RESID 10 (L): H 8.422 8.422 8.511 -0.089 RESID 11 (I): N 120.839 120.839 121.501 -0.662 RESID 11 (I): HA 4.386 4.386 4.522 -0.136 RESID 11 (I): CA 61.531 61.531 60.748 0.783 RESID 11 (I): CB 39.357 39.357 38.619 0.738 RESID 11 (I): H 8.289 8.289 8.670 -0.381 RESID 12 (G): N 106.385 106.385 108.142 -1.757 RESID 12 (G): CA 44.743 44.743 46.282 -1.540 RESID 12 (G): H 7.125 7.125 7.579 -0.454 RESID 13 (T): N 110.566 110.566 111.703 -1.137 RESID 13 (T): HA 4.676 4.676 4.840 -0.164 RESID 13 (T): CA 62.119 62.119 59.974 2.145 RESID 13 (T): CB 71.115 71.115 71.837 -0.722 RESID 13 (T): H 9.046 9.046 7.968 1.078 RESID 14 (C): N 117.216 117.216 122.977 -5.761 RESID 14 (C): HA 4.900 4.900 4.699 0.201 RESID 14 (C): CA 58.201 58.201 60.274 -2.073 RESID 14 (C): CB 44.631 44.631 25.933 18.698 RESID 14 (C): H 8.436 8.436 8.564 -0.128 RESID 15 (I): N 118.247 118.247 119.075 -0.828 RESID 15 (I): HA 3.886 3.886 3.863 0.023 RESID 15 (I): CA 63.301 63.301 63.756 -0.455 RESID 15 (I): CB 37.496 37.496 38.271 -0.775 RESID 15 (I): H 7.244 7.244 8.062 -0.818 RESID 16 (E): N 119.649 119.649 119.228 0.421 RESID 16 (E): HA 3.833 3.833 4.158 -0.325 RESID 16 (E): CA 57.902 57.902 56.918 0.984 RESID 16 (E): CB 28.781 28.781 30.681 -1.900 RESID 16 (E): H 7.066 7.066 7.778 -0.712 RESID 17 (F): N 114.996 114.996 120.451 -5.455 RESID 17 (F): HA 4.564 4.564 4.987 -0.423 RESID 17 (F): CA 54.528 54.528 55.486 -0.958 RESID 17 (F): CB 39.890 39.890 39.192 0.698 RESID 17 (F): H 8.148 8.148 7.715 0.433 RESID 18 (P): HA 4.853 4.853 4.560 0.293 RESID 18 (P): CA 62.917 62.917 63.047 -0.130 RESID 18 (P): CB 31.868 31.868 32.427 -0.559 RESID 19 (T): N 114.536 114.536 114.123 0.413 RESID 19 (T): HA 3.650 3.650 3.880 -0.230 RESID 19 (T): CA 68.731 68.731 67.024 1.707 RESID 19 (T): CB 69.792 69.792 68.441 1.351 RESID 19 (T): H 8.370 8.370 8.678 -0.308 RESID 20 (E): N 120.374 120.374 120.159 0.215 RESID 20 (E): HA 4.193 4.193 4.042 0.151 RESID 20 (E): CA 60.045 60.045 59.542 0.503 RESID 20 (E): CB 28.256 28.256 28.731 -0.475 RESID 20 (E): H 9.038 9.038 8.936 0.102 RESID 21 (K): N 122.432 122.432 120.566 1.866 RESID 21 (K): HA 4.165 4.165 4.112 0.053 RESID 21 (K): CA 59.210 59.210 59.460 -0.250 RESID 21 (K): CB 33.127 33.127 32.144 0.983 RESID 21 (K): H 7.622 7.622 7.929 -0.307 RESID 22 (C): N 121.466 121.466 120.189 1.277 RESID 22 (C): HA 4.085 4.085 3.987 0.098 RESID 22 (C): CA 58.769 58.769 62.719 -3.950 RESID 22 (C): CB 36.594 36.594 26.108 10.486 RESID 22 (C): H 9.356 9.356 8.888 0.468 RESID 23 (N): N 115.604 115.604 118.607 -3.003 RESID 23 (N): HA 4.045 4.045 4.474 -0.429 RESID 23 (N): CA 57.867 57.867 56.385 1.482 RESID 23 (N): CB 39.304 39.304 37.713 1.591 RESID 23 (N): H 7.925 7.925 8.271 -0.346 RESID 24 (K): N 116.665 116.665 121.114 -4.449 RESID 24 (K): HA 3.912 3.912 3.952 -0.040 RESID 24 (K): CA 59.909 59.909 59.986 -0.077 RESID 24 (K): CB 33.035 33.035 32.242 0.793 RESID 24 (K): H 7.955 7.955 8.191 -0.236 RESID 25 (T): N 116.759 116.759 115.556 1.203 RESID 25 (T): HA 3.859 3.859 4.093 -0.234 RESID 25 (T): CA 67.243 67.243 66.275 0.968 RESID 25 (T): CB 68.752 68.752 68.329 0.423 RESID 25 (T): H 8.518 8.518 8.657 -0.139 RESID 26 (C): N 121.616 121.616 120.930 0.686 RESID 26 (C): HA 4.259 4.259 4.238 0.021 RESID 26 (C): CA 57.603 57.603 62.041 -4.438 RESID 26 (C): CB 34.189 34.189 25.873 8.316 RESID 26 (C): H 8.062 8.062 7.980 0.082 RESID 27 (I): N 124.036 124.036 120.331 3.705 RESID 27 (I): HA 4.154 4.154 4.156 -0.002 RESID 27 (I): CA 65.260 65.260 64.476 0.784 RESID 27 (I): CB 38.035 38.035 37.000 1.035 RESID 27 (I): H 8.313 8.313 8.425 -0.112 RESID 28 (E): N 121.780 121.780 120.111 1.669 RESID 28 (E): HA 4.194 4.194 4.075 0.119 RESID 28 (E): CA 58.497 58.497 58.778 -0.281 RESID 28 (E): CB 27.957 27.957 29.130 -1.173 RESID 28 (E): H 8.312 8.312 7.782 0.530 RESID 29 (S): N 114.001 114.001 113.392 0.609 RESID 29 (S): HA 4.661 4.661 4.425 0.236 RESID 29 (S): CA 58.377 58.377 59.054 -0.677 RESID 29 (S): CB 63.484 63.484 63.550 -0.066 RESID 29 (S): H 7.459 7.459 7.678 -0.219 RESID 30 (N): N 112.213 112.213 116.915 -4.702 RESID 30 (N): HA 4.427 4.427 4.397 0.030 RESID 30 (N): CA 55.041 55.041 54.165 0.876 RESID 30 (N): CB 36.344 36.344 36.899 -0.555 RESID 30 (N): H 8.067 8.067 7.670 0.397 RESID 31 (F): N 116.306 116.306 115.262 1.044 RESID 31 (F): HA 4.574 4.574 4.657 -0.083 RESID 31 (F): CA 57.969 57.969 56.914 1.055 RESID 31 (F): CB 38.699 38.699 42.044 -3.345 RESID 31 (F): H 7.861 7.861 7.628 0.233 RESID 32 (A): N 121.103 121.103 125.219 -4.116 RESID 32 (A): HA 4.191 4.191 4.340 -0.149 RESID 32 (A): CA 53.586 53.586 52.407 1.179 RESID 32 (A): CB 19.211 19.211 17.295 1.916 RESID 32 (A): H 8.403 8.403 9.175 -0.772 RESID 33 (G): N 100.820 100.820 106.815 -5.995 RESID 33 (G): CA 44.870 44.870 44.437 0.433 RESID 33 (G): H 7.258 7.258 7.809 -0.551 RESID 34 (G): N 108.312 108.312 105.847 2.465 RESID 34 (G): CA 46.437 46.437 44.494 1.943 RESID 34 (G): H 8.978 8.978 8.331 0.647 RESID 35 (K): N 119.929 119.929 117.620 2.309 RESID 35 (K): HA 4.594 4.594 4.851 -0.257 RESID 35 (K): CA 54.655 54.655 54.838 -0.183 RESID 35 (K): CB 37.284 37.284 35.492 1.792 RESID 35 (K): H 8.756 8.756 8.591 0.165 RESID 36 (C): N 119.831 119.831 119.732 0.099 RESID 36 (C): HA 5.364 5.364 5.568 -0.204 RESID 36 (C): CA 57.218 57.218 57.763 -0.545 RESID 36 (C): CB 44.150 44.150 26.768 17.382 RESID 36 (C): H 8.553 8.553 8.637 -0.084 RESID 37 (V): N 120.392 120.392 119.714 0.678 RESID 37 (V): HA 4.764 4.764 4.837 -0.073 RESID 37 (V): CB 36.247 36.247 35.307 0.940 RESID 37 (V): H 9.587 9.587 8.851 0.736 RESID 38 (H): N 118.311 118.311 118.090 0.221 RESID 38 (H): HA 5.040 5.040 5.530 -0.490 RESID 38 (H): CA 53.975 53.975 53.148 0.827 RESID 38 (H): CB 29.480 29.480 31.642 -2.162 RESID 38 (H): H 8.698 8.698 7.462 1.236 RESID 39 (I): N 124.114 124.114 122.543 1.571 RESID 39 (I): HA 4.302 4.302 4.288 0.014 RESID 39 (I): CA 59.840 59.840 60.614 -0.774 RESID 39 (I): CB 38.709 38.709 39.883 -1.174 RESID 39 (I): H 8.969 8.969 8.432 0.537 RESID 40 (G): N 115.080 115.080 115.457 -0.377 RESID 40 (G): CA 46.226 46.226 46.638 -0.412 RESID 40 (G): H 8.715 8.715 8.772 -0.057 RESID 41 (Q): N 121.798 121.798 119.990 1.808 RESID 41 (Q): HA 4.304 4.304 4.541 -0.237 RESID 41 (Q): CA 55.650 55.650 55.937 -0.287 RESID 41 (Q): CB 28.480 28.480 29.069 -0.589 RESID 41 (Q): H 8.672 8.672 8.374 0.298 RESID 42 (S): N 114.462 114.462 117.244 -2.782 RESID 42 (S): HA 4.347 4.347 4.347 -0.000 RESID 42 (S): CA 58.072 58.072 60.124 -2.052 RESID 42 (S): CB 64.037 64.037 63.540 0.497 RESID 42 (S): H 7.725 7.725 8.579 -0.854 RESID 43 (L): N 124.166 124.166 119.993 4.173 RESID 43 (L): HA 3.950 3.950 3.829 0.121 RESID 43 (L): CA 55.295 55.295 55.644 -0.349 RESID 43 (L): CB 41.400 41.400 40.700 0.700 RESID 43 (L): H 8.576 8.576 7.970 0.606 RESID 44 (D): N 118.797 118.797 118.782 0.015 RESID 44 (D): HA 4.731 4.731 4.675 0.056 RESID 44 (D): CB 39.979 39.979 42.500 -2.521 RESID 44 (D): H 8.163 8.163 7.945 0.218 RESID 45 (F): N 123.595 123.595 123.789 -0.194 RESID 45 (F): HA 4.920 4.920 5.199 -0.279 RESID 45 (F): CA 57.607 57.607 57.155 0.452 RESID 45 (F): CB 40.083 40.083 40.047 0.036 RESID 45 (F): H 9.042 9.042 8.854 0.188 RESID 46 (V): N 119.357 119.357 118.798 0.559 RESID 46 (V): HA 4.693 4.693 4.713 -0.020 RESID 46 (V): CA 59.915 59.915 59.365 0.550 RESID 46 (V): CB 34.666 34.666 33.769 0.897 RESID 46 (V): H 9.555 9.555 8.822 0.733 RESID 47 (C): N 122.793 122.793 125.222 -2.429 RESID 47 (C): HA 4.830 4.830 5.424 -0.594 RESID 47 (C): CB 38.730 38.730 26.735 11.995 RESID 47 (C): H 9.044 9.044 8.395 0.649 RESID 48 (V): N 129.864 129.864 126.032 3.832 RESID 48 (V): HA 4.533 4.533 4.993 -0.460 RESID 48 (V): CA 59.817 59.817 59.293 0.524 RESID 48 (V): CB 34.398 34.398 36.042 -1.644 RESID 48 (V): H 8.616 8.616 8.329 0.287 RESID 49 (C): N 121.329 121.329 122.099 -0.770 RESID 49 (C): HA 5.148 5.148 5.280 -0.132 RESID 49 (C): CA 50.429 50.429 57.390 -6.961 RESID 49 (C): CB 33.873 33.873 28.606 5.267 RESID 49 (C): H 8.652 8.652 8.455 0.197 RESID 50 (F): N 119.026 119.026 118.720 0.306 RESID 50 (F): HA 4.949 4.949 5.059 -0.110 RESID 50 (F): CA 54.652 54.652 55.456 -0.804 RESID 50 (F): CB 40.593 40.593 42.165 -1.572 RESID 50 (F): H 8.472 8.472 8.994 -0.522 RESID 51 (P): HA 4.732 4.732 4.722 0.010 RESID 51 (P): CB 33.209 33.209 32.882 0.327 RESID 52 (K): N 119.951 119.951 121.008 -1.057 RESID 52 (K): HA 3.959 3.959 4.181 -0.222 RESID 52 (K): CA 57.670 57.670 58.572 -0.902 RESID 52 (K): CB 33.225 33.225 32.730 0.495 RESID 52 (K): H 8.681 8.681 8.632 0.049 RESID 53 (Y): N 118.889 118.889 112.236 6.653 RESID 53 (Y): HA 4.471 4.471 4.725 -0.254 RESID 53 (Y): CA 58.049 58.049 56.113 1.936 RESID 53 (Y): CB 38.268 38.268 37.836 0.432 RESID 53 (Y): H 8.215 8.215 7.716 0.499 RESID 54 (Y): N 121.087 121.087 124.037 -2.950 RESID 54 (Y): HA 4.494 4.494 4.287 0.207 RESID 54 (Y): CA 58.101 58.101 58.373 -0.272 RESID 54 (Y): CB 39.611 39.611 38.346 1.265 RESID 54 (Y): H 7.919 7.919 7.750 0.169 N HA C CA CB H RESID 3 (I): 0.260 0.127 ----- 0.090 0.920 0.804 RESID 4 (D): -3.201 0.249 ----- -0.605 -0.612 -0.059 RESID 5 (G): 1.243 ----- ----- 0.144 ----- 0.163 RESID 6 (R): 1.362 -0.017 ----- 1.722 1.320 -0.040 RESID 7 (K): 1.715 0.161 ----- ----- -0.040 0.345 RESID 8 (P): ----- 0.455 ----- 0.471 0.209 ----- RESID 9 (L): -0.426 0.093 ----- 0.651 1.981 0.400 RESID 10 (L): 2.217 -0.228 ----- 0.980 -1.619 -0.089 RESID 11 (I): -0.662 -0.136 ----- 0.783 0.738 -0.381 RESID 12 (G): -1.757 ----- ----- -1.540 ----- -0.454 RESID 13 (T): -1.137 -0.164 ----- 2.145 -0.722 1.078 RESID 14 (C): -5.761 0.201 ----- -2.073 18.698 -0.128 RESID 15 (I): -0.828 0.023 ----- -0.455 -0.775 -0.818 RESID 16 (E): 0.421 -0.325 ----- 0.984 -1.900 -0.712 RESID 17 (F): -5.455 -0.423 ----- -0.958 0.698 0.433 RESID 18 (P): ----- 0.293 ----- -0.130 -0.559 ----- RESID 19 (T): 0.413 -0.230 ----- 1.707 1.351 -0.308 RESID 20 (E): 0.215 0.151 ----- 0.503 -0.475 0.102 RESID 21 (K): 1.866 0.053 ----- -0.250 0.983 -0.307 RESID 22 (C): 1.277 0.098 ----- -3.950 10.486 0.468 RESID 23 (N): -3.003 -0.429 ----- 1.482 1.591 -0.346 RESID 24 (K): -4.449 -0.040 ----- -0.077 0.793 -0.236 RESID 25 (T): 1.203 -0.234 ----- 0.968 0.423 -0.139 RESID 26 (C): 0.686 0.021 ----- -4.438 8.316 0.082 RESID 27 (I): 3.705 -0.002 ----- 0.784 1.035 -0.112 RESID 28 (E): 1.669 0.119 ----- -0.281 -1.173 0.530 RESID 29 (S): 0.609 0.236 ----- -0.677 -0.066 -0.219 RESID 30 (N): -4.702 0.030 ----- 0.876 -0.555 0.397 RESID 31 (F): 1.044 -0.083 ----- 1.055 -3.345 0.233 RESID 32 (A): -4.116 -0.149 ----- 1.179 1.916 -0.772 RESID 33 (G): -5.995 ----- ----- 0.433 ----- -0.551 RESID 34 (G): 2.465 ----- ----- 1.943 ----- 0.647 RESID 35 (K): 2.309 -0.257 ----- -0.183 1.792 0.165 RESID 36 (C): 0.099 -0.204 ----- -0.545 17.382 -0.084 RESID 37 (V): 0.678 -0.073 ----- ----- 0.940 0.736 RESID 38 (H): 0.221 -0.490 ----- 0.827 -2.162 1.236 RESID 39 (I): 1.571 0.014 ----- -0.774 -1.174 0.537 RESID 40 (G): -0.377 ----- ----- -0.412 ----- -0.057 RESID 41 (Q): 1.808 -0.237 ----- -0.287 -0.589 0.298 RESID 42 (S): -2.782 -0.000 ----- -2.052 0.497 -0.854 RESID 43 (L): 4.173 0.121 ----- -0.349 0.700 0.606 RESID 44 (D): 0.015 0.056 ----- ----- -2.521 0.218 RESID 45 (F): -0.194 -0.279 ----- 0.452 0.036 0.188 RESID 46 (V): 0.559 -0.020 ----- 0.550 0.897 0.733 RESID 47 (C): -2.429 -0.594 ----- ----- 11.995 0.649 RESID 48 (V): 3.832 -0.460 ----- 0.524 -1.644 0.287 RESID 49 (C): -0.770 -0.132 ----- -6.961 5.267 0.197 RESID 50 (F): 0.306 -0.110 ----- -0.804 -1.572 -0.522 RESID 51 (P): ----- 0.010 ----- ----- 0.327 ----- RESID 52 (K): -1.057 -0.222 ----- -0.902 0.495 0.049 RESID 53 (Y): 6.653 -0.254 ----- 1.936 0.432 0.499 RESID 54 (Y): -2.950 0.207 ----- -0.272 1.265 0.169 DATA CS_STAT_INFO N RMS: 2.610 ppm Count: 50 Average Difference: 0.118 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 53 Average Difference: 0.062 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.661 ppm Count: 47 Average Difference: 0.123 +/- 1.675 ppm DATA CS_STAT_INFO CB RMS: 4.720 ppm Count: 48 Average Difference: -1.473 +/- 4.532 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 50 Average Difference: -0.110 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 122.506 1.038 RESID 2 (D): HA 4.698 4.698 4.777 -0.079 RESID 2 (D): CB 39.907 39.907 41.255 -1.348 RESID 2 (D): H 8.843 8.843 8.397 0.446 RESID 3 (I): N 121.633 121.633 121.974 -0.341 RESID 3 (I): HA 4.158 4.158 3.889 0.269 RESID 3 (I): CA 61.110 61.110 61.535 -0.425 RESID 3 (I): CB 39.038 39.038 39.339 -0.301 RESID 3 (I): H 8.356 8.356 7.560 0.796 RESID 4 (D): N 124.028 124.028 125.012 -0.984 RESID 4 (D): HA 4.627 4.627 4.523 0.104 RESID 4 (D): CA 53.776 53.776 55.890 -2.114 RESID 4 (D): CB 40.216 40.216 41.003 -0.787 RESID 4 (D): H 8.460 8.460 8.564 -0.104 RESID 5 (G): N 110.531 110.531 107.117 3.414 RESID 5 (G): CA 45.714 45.714 45.038 0.676 RESID 5 (G): H 8.405 8.405 8.335 0.070 RESID 6 (R): N 119.193 119.193 121.098 -1.905 RESID 6 (R): HA 4.347 4.347 4.486 -0.139 RESID 6 (R): CA 56.247 56.247 54.923 1.324 RESID 6 (R): CB 31.089 31.089 31.045 0.044 RESID 6 (R): H 8.128 8.128 7.973 0.155 RESID 7 (K): N 120.971 120.971 121.178 -0.207 RESID 7 (K): HA 4.769 4.769 4.591 0.178 RESID 7 (K): CB 33.230 33.230 32.542 0.688 RESID 7 (K): H 7.984 7.984 7.868 0.116 RESID 8 (P): HA 4.538 4.538 4.272 0.266 RESID 8 (P): CA 63.203 63.203 62.037 1.166 RESID 8 (P): CB 31.855 31.855 32.318 -0.463 RESID 9 (L): N 123.948 123.948 122.181 1.767 RESID 9 (L): HA 4.487 4.487 4.437 0.050 RESID 9 (L): CA 53.511 53.511 53.312 0.199 RESID 9 (L): CB 46.759 46.759 43.990 2.769 RESID 9 (L): H 7.801 7.801 7.690 0.111 RESID 10 (L): N 130.176 130.176 128.214 1.962 RESID 10 (L): HA 4.554 4.554 4.940 -0.386 RESID 10 (L): CA 55.471 55.471 54.436 1.035 RESID 10 (L): CB 42.103 42.103 43.159 -1.056 RESID 10 (L): H 8.422 8.422 8.550 -0.128 RESID 11 (I): N 120.839 120.839 121.974 -1.135 RESID 11 (I): HA 4.386 4.386 4.551 -0.165 RESID 11 (I): CA 61.531 61.531 60.984 0.546 RESID 11 (I): CB 39.357 39.357 38.798 0.559 RESID 11 (I): H 8.289 8.289 8.534 -0.245 RESID 12 (G): N 106.385 106.385 106.770 -0.385 RESID 12 (G): CA 44.743 44.743 45.312 -0.569 RESID 12 (G): H 7.125 7.125 7.645 -0.520 RESID 13 (T): N 110.566 110.566 114.780 -4.214 RESID 13 (T): HA 4.676 4.676 4.565 0.111 RESID 13 (T): CA 62.119 62.119 62.922 -0.803 RESID 13 (T): CB 71.115 71.115 70.588 0.527 RESID 13 (T): H 9.046 9.046 8.150 0.896 RESID 14 (C): N 117.216 117.216 122.427 -5.211 RESID 14 (C): HA 4.900 4.900 4.708 0.192 RESID 14 (C): CA 58.201 58.201 60.297 -2.096 RESID 14 (C): CB 44.631 44.631 26.001 18.630 RESID 14 (C): H 8.436 8.436 8.352 0.084 RESID 15 (I): N 118.247 118.247 119.915 -1.668 RESID 15 (I): HA 3.886 3.886 3.910 -0.024 RESID 15 (I): CA 63.301 63.301 64.016 -0.715 RESID 15 (I): CB 37.496 37.496 38.238 -0.742 RESID 15 (I): H 7.244 7.244 8.034 -0.790 RESID 16 (E): N 119.649 119.649 118.167 1.482 RESID 16 (E): HA 3.833 3.833 4.036 -0.203 RESID 16 (E): CA 57.902 57.902 56.874 1.028 RESID 16 (E): CB 28.781 28.781 30.053 -1.272 RESID 16 (E): H 7.066 7.066 7.664 -0.598 RESID 17 (F): N 114.996 114.996 118.605 -3.609 RESID 17 (F): HA 4.564 4.564 4.991 -0.427 RESID 17 (F): CA 54.528 54.528 55.255 -0.727 RESID 17 (F): CB 39.890 39.890 39.687 0.203 RESID 17 (F): H 8.148 8.148 7.631 0.517 RESID 18 (P): HA 4.853 4.853 4.860 -0.007 RESID 18 (P): CA 62.917 62.917 62.518 0.399 RESID 18 (P): CB 31.868 31.868 32.748 -0.880 RESID 19 (T): N 114.536 114.536 113.277 1.259 RESID 19 (T): HA 3.650 3.650 3.846 -0.196 RESID 19 (T): CA 68.731 68.731 67.245 1.486 RESID 19 (T): CB 69.792 69.792 67.819 1.973 RESID 19 (T): H 8.370 8.370 8.706 -0.336 RESID 20 (E): N 120.374 120.374 120.782 -0.408 RESID 20 (E): HA 4.193 4.193 4.066 0.127 RESID 20 (E): CA 60.045 60.045 59.871 0.174 RESID 20 (E): CB 28.256 28.256 28.374 -0.118 RESID 20 (E): H 9.038 9.038 9.042 -0.004 RESID 21 (K): N 122.432 122.432 120.921 1.511 RESID 21 (K): HA 4.165 4.165 4.089 0.076 RESID 21 (K): CA 59.210 59.210 59.573 -0.363 RESID 21 (K): CB 33.127 33.127 32.120 1.008 RESID 21 (K): H 7.622 7.622 8.175 -0.553 RESID 22 (C): N 121.466 121.466 120.905 0.561 RESID 22 (C): HA 4.085 4.085 4.079 0.006 RESID 22 (C): CA 58.769 58.769 62.028 -3.259 RESID 22 (C): CB 36.594 36.594 26.006 10.588 RESID 22 (C): H 9.356 9.356 8.906 0.450 RESID 23 (N): N 115.604 115.604 119.115 -3.511 RESID 23 (N): HA 4.045 4.045 4.443 -0.398 RESID 23 (N): CA 57.867 57.867 56.625 1.242 RESID 23 (N): CB 39.304 39.304 37.770 1.534 RESID 23 (N): H 7.925 7.925 8.299 -0.374 RESID 24 (K): N 116.665 116.665 121.378 -4.713 RESID 24 (K): HA 3.912 3.912 3.955 -0.043 RESID 24 (K): CA 59.909 59.909 59.784 0.125 RESID 24 (K): CB 33.035 33.035 32.378 0.657 RESID 24 (K): H 7.955 7.955 8.100 -0.145 RESID 25 (T): N 116.759 116.759 115.863 0.896 RESID 25 (T): HA 3.859 3.859 4.272 -0.413 RESID 25 (T): CA 67.243 67.243 66.990 0.253 RESID 25 (T): CB 68.752 68.752 68.372 0.380 RESID 25 (T): H 8.518 8.518 8.572 -0.054 RESID 26 (C): N 121.616 121.616 120.764 0.852 RESID 26 (C): HA 4.259 4.259 4.236 0.023 RESID 26 (C): CA 57.603 57.603 61.958 -4.355 RESID 26 (C): CB 34.189 34.189 25.808 8.381 RESID 26 (C): H 8.062 8.062 7.633 0.429 RESID 27 (I): N 124.036 124.036 120.833 3.203 RESID 27 (I): HA 4.154 4.154 4.083 0.071 RESID 27 (I): CA 65.260 65.260 64.758 0.502 RESID 27 (I): CB 38.035 38.035 37.216 0.819 RESID 27 (I): H 8.313 8.313 8.464 -0.151 RESID 28 (E): N 121.780 121.780 119.139 2.641 RESID 28 (E): HA 4.194 4.194 4.148 0.046 RESID 28 (E): CA 58.497 58.497 58.484 0.013 RESID 28 (E): CB 27.957 27.957 29.284 -1.327 RESID 28 (E): H 8.312 8.312 7.849 0.463 RESID 29 (S): N 114.001 114.001 114.205 -0.204 RESID 29 (S): HA 4.661 4.661 4.530 0.131 RESID 29 (S): CA 58.377 58.377 59.327 -0.950 RESID 29 (S): CB 63.484 63.484 63.720 -0.236 RESID 29 (S): H 7.459 7.459 7.762 -0.303 RESID 30 (N): N 112.213 112.213 115.613 -3.400 RESID 30 (N): HA 4.427 4.427 4.297 0.130 RESID 30 (N): CA 55.041 55.041 54.499 0.542 RESID 30 (N): CB 36.344 36.344 35.887 0.457 RESID 30 (N): H 8.067 8.067 7.887 0.180 RESID 31 (F): N 116.306 116.306 116.158 0.148 RESID 31 (F): HA 4.574 4.574 4.671 -0.097 RESID 31 (F): CA 57.969 57.969 57.098 0.871 RESID 31 (F): CB 38.699 38.699 42.306 -3.607 RESID 31 (F): H 7.861 7.861 7.707 0.154 RESID 32 (A): N 121.103 121.103 125.226 -4.123 RESID 32 (A): HA 4.191 4.191 4.298 -0.107 RESID 32 (A): CA 53.586 53.586 52.333 1.253 RESID 32 (A): CB 19.211 19.211 17.168 2.043 RESID 32 (A): H 8.403 8.403 9.088 -0.685 RESID 33 (G): N 100.820 100.820 106.951 -6.131 RESID 33 (G): CA 44.870 44.870 44.430 0.440 RESID 33 (G): H 7.258 7.258 7.838 -0.580 RESID 34 (G): N 108.312 108.312 105.974 2.338 RESID 34 (G): CA 46.437 46.437 44.437 2.001 RESID 34 (G): H 8.978 8.978 8.353 0.625 RESID 35 (K): N 119.929 119.929 117.079 2.850 RESID 35 (K): HA 4.594 4.594 4.853 -0.259 RESID 35 (K): CA 54.655 54.655 54.906 -0.251 RESID 35 (K): CB 37.284 37.284 35.413 1.871 RESID 35 (K): H 8.756 8.756 8.402 0.354 RESID 36 (C): N 119.831 119.831 120.513 -0.682 RESID 36 (C): HA 5.364 5.364 5.729 -0.365 RESID 36 (C): CA 57.218 57.218 57.913 -0.695 RESID 36 (C): CB 44.150 44.150 26.716 17.434 RESID 36 (C): H 8.553 8.553 8.598 -0.045 RESID 37 (V): N 120.392 120.392 121.283 -0.891 RESID 37 (V): HA 4.764 4.764 4.874 -0.110 RESID 37 (V): CB 36.247 36.247 35.252 0.995 RESID 37 (V): H 9.587 9.587 8.714 0.873 RESID 38 (H): N 118.311 118.311 117.732 0.579 RESID 38 (H): HA 5.040 5.040 5.404 -0.364 RESID 38 (H): CA 53.975 53.975 53.580 0.395 RESID 38 (H): CB 29.480 29.480 31.023 -1.543 RESID 38 (H): H 8.698 8.698 7.558 1.140 RESID 39 (I): N 124.114 124.114 121.545 2.569 RESID 39 (I): HA 4.302 4.302 4.139 0.163 RESID 39 (I): CA 59.840 59.840 59.452 0.388 RESID 39 (I): CB 38.709 38.709 37.448 1.261 RESID 39 (I): H 8.969 8.969 8.264 0.705 RESID 40 (G): N 115.080 115.080 115.811 -0.731 RESID 40 (G): CA 46.226 46.226 46.136 0.090 RESID 40 (G): H 8.715 8.715 9.010 -0.295 RESID 41 (Q): N 121.798 121.798 116.026 5.772 RESID 41 (Q): HA 4.304 4.304 3.858 0.446 RESID 41 (Q): CA 55.650 55.650 56.590 -0.940 RESID 41 (Q): CB 28.480 28.480 27.493 0.987 RESID 41 (Q): H 8.672 8.672 8.444 0.228 RESID 42 (S): N 114.462 114.462 114.906 -0.444 RESID 42 (S): HA 4.347 4.347 4.375 -0.028 RESID 42 (S): CA 58.072 58.072 59.840 -1.768 RESID 42 (S): CB 64.037 64.037 63.804 0.233 RESID 42 (S): H 7.725 7.725 8.652 -0.927 RESID 43 (L): N 124.166 124.166 119.483 4.683 RESID 43 (L): HA 3.950 3.950 3.828 0.122 RESID 43 (L): CA 55.295 55.295 55.335 -0.040 RESID 43 (L): CB 41.400 41.400 40.719 0.681 RESID 43 (L): H 8.576 8.576 7.814 0.762 RESID 44 (D): N 118.797 118.797 119.158 -0.361 RESID 44 (D): HA 4.731 4.731 4.680 0.051 RESID 44 (D): CB 39.979 39.979 42.218 -2.239 RESID 44 (D): H 8.163 8.163 7.852 0.311 RESID 45 (F): N 123.595 123.595 123.967 -0.372 RESID 45 (F): HA 4.920 4.920 5.168 -0.248 RESID 45 (F): CA 57.607 57.607 57.286 0.320 RESID 45 (F): CB 40.083 40.083 40.117 -0.034 RESID 45 (F): H 9.042 9.042 8.754 0.288 RESID 46 (V): N 119.357 119.357 118.826 0.531 RESID 46 (V): HA 4.693 4.693 4.692 0.001 RESID 46 (V): CA 59.915 59.915 59.958 -0.043 RESID 46 (V): CB 34.666 34.666 35.528 -0.862 RESID 46 (V): H 9.555 9.555 8.611 0.944 RESID 47 (C): N 122.793 122.793 123.587 -0.794 RESID 47 (C): HA 4.830 4.830 5.442 -0.612 RESID 47 (C): CB 38.730 38.730 26.651 12.079 RESID 47 (C): H 9.044 9.044 8.573 0.471 RESID 48 (V): N 129.864 129.864 128.391 1.473 RESID 48 (V): HA 4.533 4.533 5.027 -0.494 RESID 48 (V): CA 59.817 59.817 59.419 0.398 RESID 48 (V): CB 34.398 34.398 35.786 -1.388 RESID 48 (V): H 8.616 8.616 8.215 0.401 RESID 49 (C): N 121.329 121.329 124.053 -2.724 RESID 49 (C): HA 5.148 5.148 5.251 -0.103 RESID 49 (C): CA 50.429 50.429 57.309 -6.880 RESID 49 (C): CB 33.873 33.873 28.607 5.266 RESID 49 (C): H 8.652 8.652 8.413 0.239 RESID 50 (F): N 119.026 119.026 119.083 -0.057 RESID 50 (F): HA 4.949 4.949 5.028 -0.079 RESID 50 (F): CA 54.652 54.652 55.239 -0.587 RESID 50 (F): CB 40.593 40.593 41.816 -1.222 RESID 50 (F): H 8.472 8.472 9.050 -0.578 RESID 51 (P): HA 4.732 4.732 4.703 0.029 RESID 51 (P): CB 33.209 33.209 32.502 0.707 RESID 52 (K): N 119.951 119.951 123.763 -3.812 RESID 52 (K): HA 3.959 3.959 4.187 -0.228 RESID 52 (K): CA 57.670 57.670 58.360 -0.690 RESID 52 (K): CB 33.225 33.225 33.056 0.169 RESID 52 (K): H 8.681 8.681 8.851 -0.170 RESID 53 (Y): N 118.889 118.889 116.029 2.860 RESID 53 (Y): HA 4.471 4.471 4.805 -0.334 RESID 53 (Y): CA 58.049 58.049 56.825 1.224 RESID 53 (Y): CB 38.268 38.268 38.499 -0.231 RESID 53 (Y): H 8.215 8.215 8.090 0.125 RESID 54 (Y): N 121.087 121.087 122.745 -1.658 RESID 54 (Y): HA 4.494 4.494 4.445 0.049 RESID 54 (Y): CA 58.101 58.101 58.777 -0.676 RESID 54 (Y): CB 39.611 39.611 38.526 1.085 RESID 54 (Y): H 7.919 7.919 7.769 0.150 N HA C CA CB H RESID 3 (I): -0.341 0.269 ----- -0.425 -0.301 0.796 RESID 4 (D): -0.984 0.104 ----- -2.114 -0.787 -0.104 RESID 5 (G): 3.414 ----- ----- 0.676 ----- 0.070 RESID 6 (R): -1.905 -0.139 ----- 1.324 0.044 0.155 RESID 7 (K): -0.207 0.178 ----- ----- 0.688 0.116 RESID 8 (P): ----- 0.266 ----- 1.166 -0.463 ----- RESID 9 (L): 1.767 0.050 ----- 0.199 2.769 0.111 RESID 10 (L): 1.962 -0.386 ----- 1.035 -1.056 -0.128 RESID 11 (I): -1.135 -0.165 ----- 0.546 0.559 -0.245 RESID 12 (G): -0.385 ----- ----- -0.569 ----- -0.520 RESID 13 (T): -4.214 0.111 ----- -0.803 0.527 0.896 RESID 14 (C): -5.211 0.192 ----- -2.096 18.630 0.084 RESID 15 (I): -1.668 -0.024 ----- -0.715 -0.742 -0.790 RESID 16 (E): 1.482 -0.203 ----- 1.028 -1.272 -0.598 RESID 17 (F): -3.609 -0.427 ----- -0.727 0.203 0.517 RESID 18 (P): ----- -0.007 ----- 0.399 -0.880 ----- RESID 19 (T): 1.259 -0.196 ----- 1.486 1.973 -0.336 RESID 20 (E): -0.408 0.127 ----- 0.174 -0.118 -0.004 RESID 21 (K): 1.511 0.076 ----- -0.363 1.008 -0.553 RESID 22 (C): 0.561 0.006 ----- -3.259 10.588 0.450 RESID 23 (N): -3.511 -0.398 ----- 1.242 1.534 -0.374 RESID 24 (K): -4.713 -0.043 ----- 0.125 0.657 -0.145 RESID 25 (T): 0.896 -0.413 ----- 0.253 0.380 -0.054 RESID 26 (C): 0.852 0.023 ----- -4.355 8.381 0.429 RESID 27 (I): 3.203 0.071 ----- 0.502 0.819 -0.151 RESID 28 (E): 2.641 0.046 ----- 0.013 -1.327 0.463 RESID 29 (S): -0.204 0.131 ----- -0.950 -0.236 -0.303 RESID 30 (N): -3.400 0.130 ----- 0.542 0.457 0.180 RESID 31 (F): 0.148 -0.097 ----- 0.871 -3.607 0.154 RESID 32 (A): -4.123 -0.107 ----- 1.253 2.043 -0.685 RESID 33 (G): -6.131 ----- ----- 0.440 ----- -0.580 RESID 34 (G): 2.338 ----- ----- 2.001 ----- 0.625 RESID 35 (K): 2.850 -0.259 ----- -0.251 1.871 0.354 RESID 36 (C): -0.682 -0.365 ----- -0.695 17.434 -0.045 RESID 37 (V): -0.891 -0.110 ----- ----- 0.995 0.873 RESID 38 (H): 0.579 -0.364 ----- 0.395 -1.543 1.140 RESID 39 (I): 2.569 0.163 ----- 0.388 1.261 0.705 RESID 40 (G): -0.731 ----- ----- 0.090 ----- -0.295 RESID 41 (Q): 5.772 0.446 ----- -0.940 0.987 0.228 RESID 42 (S): -0.444 -0.028 ----- -1.768 0.233 -0.927 RESID 43 (L): 4.683 0.122 ----- -0.040 0.681 0.762 RESID 44 (D): -0.361 0.051 ----- ----- -2.239 0.311 RESID 45 (F): -0.372 -0.248 ----- 0.320 -0.034 0.288 RESID 46 (V): 0.531 0.001 ----- -0.043 -0.862 0.944 RESID 47 (C): -0.794 -0.612 ----- ----- 12.079 0.471 RESID 48 (V): 1.473 -0.494 ----- 0.398 -1.388 0.401 RESID 49 (C): -2.724 -0.103 ----- -6.880 5.266 0.239 RESID 50 (F): -0.057 -0.079 ----- -0.587 -1.222 -0.578 RESID 51 (P): ----- 0.029 ----- ----- 0.707 ----- RESID 52 (K): -3.812 -0.228 ----- -0.690 0.169 -0.170 RESID 53 (Y): 2.860 -0.334 ----- 1.224 -0.231 0.125 RESID 54 (Y): -1.658 0.049 ----- -0.676 1.085 0.150 DATA CS_STAT_INFO N RMS: 2.556 ppm Count: 50 Average Difference: 0.206 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 53 Average Difference: 0.077 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.558 ppm Count: 47 Average Difference: 0.231 +/- 1.557 ppm DATA CS_STAT_INFO CB RMS: 4.724 ppm Count: 48 Average Difference: -1.549 +/- 4.510 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 50 Average Difference: -0.098 +/- 0.486 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 122.002 1.542 RESID 2 (D): HA 4.698 4.698 4.536 0.162 RESID 2 (D): CB 39.907 39.907 40.347 -0.440 RESID 2 (D): H 8.843 8.843 8.786 0.057 RESID 3 (I): N 121.633 121.633 113.689 7.944 RESID 3 (I): HA 4.158 4.158 3.935 0.223 RESID 3 (I): CA 61.110 61.110 62.422 -1.312 RESID 3 (I): CB 39.038 39.038 37.253 1.785 RESID 3 (I): H 8.356 8.356 7.698 0.658 RESID 4 (D): N 124.028 124.028 121.407 2.621 RESID 4 (D): HA 4.627 4.627 4.410 0.217 RESID 4 (D): CA 53.776 53.776 55.347 -1.571 RESID 4 (D): CB 40.216 40.216 41.078 -0.862 RESID 4 (D): H 8.460 8.460 7.636 0.824 RESID 5 (G): N 110.531 110.531 108.858 1.673 RESID 5 (G): CA 45.714 45.714 45.640 0.074 RESID 5 (G): H 8.405 8.405 7.881 0.524 RESID 6 (R): N 119.193 119.193 119.077 0.116 RESID 6 (R): HA 4.347 4.347 4.412 -0.065 RESID 6 (R): CA 56.247 56.247 54.113 2.134 RESID 6 (R): CB 31.089 31.089 30.738 0.351 RESID 6 (R): H 8.128 8.128 8.122 0.006 RESID 7 (K): N 120.971 120.971 121.052 -0.081 RESID 7 (K): HA 4.769 4.769 4.499 0.270 RESID 7 (K): CB 33.230 33.230 32.496 0.734 RESID 7 (K): H 7.984 7.984 7.772 0.212 RESID 8 (P): HA 4.538 4.538 4.384 0.154 RESID 8 (P): CA 63.203 63.203 62.054 1.149 RESID 8 (P): CB 31.855 31.855 32.323 -0.468 RESID 9 (L): N 123.948 123.948 122.536 1.412 RESID 9 (L): HA 4.487 4.487 4.526 -0.039 RESID 9 (L): CA 53.511 53.511 53.593 -0.082 RESID 9 (L): CB 46.759 46.759 44.372 2.387 RESID 9 (L): H 7.801 7.801 7.995 -0.194 RESID 10 (L): N 130.176 130.176 128.307 1.869 RESID 10 (L): HA 4.554 4.554 4.886 -0.332 RESID 10 (L): CA 55.471 55.471 54.522 0.950 RESID 10 (L): CB 42.103 42.103 42.884 -0.781 RESID 10 (L): H 8.422 8.422 8.565 -0.143 RESID 11 (I): N 120.839 120.839 122.038 -1.199 RESID 11 (I): HA 4.386 4.386 4.413 -0.027 RESID 11 (I): CA 61.531 61.531 60.843 0.688 RESID 11 (I): CB 39.357 39.357 38.632 0.725 RESID 11 (I): H 8.289 8.289 8.672 -0.383 RESID 12 (G): N 106.385 106.385 106.726 -0.341 RESID 12 (G): CA 44.743 44.743 45.557 -0.814 RESID 12 (G): H 7.125 7.125 7.377 -0.252 RESID 13 (T): N 110.566 110.566 110.993 -0.427 RESID 13 (T): HA 4.676 4.676 4.956 -0.280 RESID 13 (T): CA 62.119 62.119 60.192 1.927 RESID 13 (T): CB 71.115 71.115 71.451 -0.337 RESID 13 (T): H 9.046 9.046 8.209 0.837 RESID 14 (C): N 117.216 117.216 122.295 -5.079 RESID 14 (C): HA 4.900 4.900 4.565 0.335 RESID 14 (C): CA 58.201 58.201 61.889 -3.688 RESID 14 (C): CB 44.631 44.631 26.103 18.528 RESID 14 (C): H 8.436 8.436 8.649 -0.213 RESID 15 (I): N 118.247 118.247 118.945 -0.698 RESID 15 (I): HA 3.886 3.886 3.770 0.116 RESID 15 (I): CA 63.301 63.301 64.399 -1.098 RESID 15 (I): CB 37.496 37.496 38.038 -0.542 RESID 15 (I): H 7.244 7.244 8.218 -0.974 RESID 16 (E): N 119.649 119.649 118.873 0.776 RESID 16 (E): HA 3.833 3.833 4.345 -0.512 RESID 16 (E): CA 57.902 57.902 57.493 0.409 RESID 16 (E): CB 28.781 28.781 31.184 -2.403 RESID 16 (E): H 7.066 7.066 8.008 -0.942 RESID 17 (F): N 114.996 114.996 121.366 -6.370 RESID 17 (F): HA 4.564 4.564 4.985 -0.421 RESID 17 (F): CA 54.528 54.528 55.748 -1.220 RESID 17 (F): CB 39.890 39.890 38.994 0.896 RESID 17 (F): H 8.148 8.148 8.477 -0.329 RESID 18 (P): HA 4.853 4.853 4.591 0.262 RESID 18 (P): CA 62.917 62.917 63.132 -0.214 RESID 18 (P): CB 31.868 31.868 32.465 -0.597 RESID 19 (T): N 114.536 114.536 114.462 0.074 RESID 19 (T): HA 3.650 3.650 3.933 -0.283 RESID 19 (T): CA 68.731 68.731 68.150 0.582 RESID 19 (T): CB 69.792 69.792 68.809 0.983 RESID 19 (T): H 8.370 8.370 8.615 -0.245 RESID 20 (E): N 120.374 120.374 120.936 -0.562 RESID 20 (E): HA 4.193 4.193 4.245 -0.052 RESID 20 (E): CA 60.045 60.045 59.528 0.517 RESID 20 (E): CB 28.256 28.256 28.859 -0.603 RESID 20 (E): H 9.038 9.038 8.741 0.297 RESID 21 (K): N 122.432 122.432 120.009 2.423 RESID 21 (K): HA 4.165 4.165 4.089 0.076 RESID 21 (K): CA 59.210 59.210 58.810 0.400 RESID 21 (K): CB 33.127 33.127 32.243 0.884 RESID 21 (K): H 7.622 7.622 8.048 -0.426 RESID 22 (C): N 121.466 121.466 120.085 1.381 RESID 22 (C): HA 4.085 4.085 4.323 -0.238 RESID 22 (C): CA 58.769 58.769 62.245 -3.476 RESID 22 (C): CB 36.594 36.594 26.062 10.532 RESID 22 (C): H 9.356 9.356 8.629 0.727 RESID 23 (N): N 115.604 115.604 118.724 -3.120 RESID 23 (N): HA 4.045 4.045 4.518 -0.473 RESID 23 (N): CA 57.867 57.867 56.450 1.417 RESID 23 (N): CB 39.304 39.304 37.804 1.500 RESID 23 (N): H 7.925 7.925 8.080 -0.155 RESID 24 (K): N 116.665 116.665 121.473 -4.808 RESID 24 (K): HA 3.912 3.912 3.983 -0.071 RESID 24 (K): CA 59.909 59.909 59.826 0.083 RESID 24 (K): CB 33.035 33.035 32.321 0.714 RESID 24 (K): H 7.955 7.955 8.255 -0.300 RESID 25 (T): N 116.759 116.759 115.789 0.970 RESID 25 (T): HA 3.859 3.859 4.129 -0.270 RESID 25 (T): CA 67.243 67.243 66.894 0.349 RESID 25 (T): CB 68.752 68.752 68.574 0.178 RESID 25 (T): H 8.518 8.518 8.715 -0.197 RESID 26 (C): N 121.616 121.616 121.109 0.507 RESID 26 (C): HA 4.259 4.259 4.161 0.098 RESID 26 (C): CA 57.603 57.603 61.454 -3.851 RESID 26 (C): CB 34.189 34.189 25.893 8.296 RESID 26 (C): H 8.062 8.062 7.639 0.423 RESID 27 (I): N 124.036 124.036 120.589 3.447 RESID 27 (I): HA 4.154 4.154 4.135 0.019 RESID 27 (I): CA 65.260 65.260 64.804 0.456 RESID 27 (I): CB 38.035 38.035 37.077 0.958 RESID 27 (I): H 8.313 8.313 8.548 -0.235 RESID 28 (E): N 121.780 121.780 121.084 0.696 RESID 28 (E): HA 4.194 4.194 4.151 0.043 RESID 28 (E): CA 58.497 58.497 59.011 -0.514 RESID 28 (E): CB 27.957 27.957 29.235 -1.278 RESID 28 (E): H 8.312 8.312 8.386 -0.074 RESID 29 (S): N 114.001 114.001 112.990 1.011 RESID 29 (S): HA 4.661 4.661 4.428 0.233 RESID 29 (S): CA 58.377 58.377 59.238 -0.861 RESID 29 (S): CB 63.484 63.484 63.073 0.411 RESID 29 (S): H 7.459 7.459 7.705 -0.246 RESID 30 (N): N 112.213 112.213 116.158 -3.945 RESID 30 (N): HA 4.427 4.427 4.522 -0.095 RESID 30 (N): CA 55.041 55.041 55.089 -0.048 RESID 30 (N): CB 36.344 36.344 37.149 -0.805 RESID 30 (N): H 8.067 8.067 8.104 -0.037 RESID 31 (F): N 116.306 116.306 117.437 -1.131 RESID 31 (F): HA 4.574 4.574 4.902 -0.328 RESID 31 (F): CA 57.969 57.969 57.299 0.670 RESID 31 (F): CB 38.699 38.699 40.056 -1.357 RESID 31 (F): H 7.861 7.861 8.072 -0.211 RESID 32 (A): N 121.103 121.103 122.890 -1.787 RESID 32 (A): HA 4.191 4.191 4.337 -0.146 RESID 32 (A): CA 53.586 53.586 53.502 0.084 RESID 32 (A): CB 19.211 19.211 19.636 -0.425 RESID 32 (A): H 8.403 8.403 8.743 -0.340 RESID 33 (G): N 100.820 100.820 104.903 -4.083 RESID 33 (G): CA 44.870 44.870 44.736 0.134 RESID 33 (G): H 7.258 7.258 7.733 -0.475 RESID 34 (G): N 108.312 108.312 105.547 2.765 RESID 34 (G): CA 46.437 46.437 44.257 2.180 RESID 34 (G): H 8.978 8.978 8.430 0.548 RESID 35 (K): N 119.929 119.929 115.621 4.308 RESID 35 (K): HA 4.594 4.594 4.774 -0.180 RESID 35 (K): CA 54.655 54.655 54.921 -0.266 RESID 35 (K): CB 37.284 37.284 35.109 2.175 RESID 35 (K): H 8.756 8.756 8.128 0.628 RESID 36 (C): N 119.831 119.831 119.938 -0.107 RESID 36 (C): HA 5.364 5.364 5.587 -0.223 RESID 36 (C): CA 57.218 57.218 58.382 -1.164 RESID 36 (C): CB 44.150 44.150 26.857 17.293 RESID 36 (C): H 8.553 8.553 8.382 0.171 RESID 37 (V): N 120.392 120.392 121.494 -1.102 RESID 37 (V): HA 4.764 4.764 4.862 -0.098 RESID 37 (V): CB 36.247 36.247 35.175 1.072 RESID 37 (V): H 9.587 9.587 8.659 0.928 RESID 38 (H): N 118.311 118.311 118.123 0.188 RESID 38 (H): HA 5.040 5.040 5.613 -0.573 RESID 38 (H): CA 53.975 53.975 53.280 0.695 RESID 38 (H): CB 29.480 29.480 31.627 -2.147 RESID 38 (H): H 8.698 8.698 7.467 1.231 RESID 39 (I): N 124.114 124.114 122.281 1.833 RESID 39 (I): HA 4.302 4.302 4.288 0.014 RESID 39 (I): CA 59.840 59.840 60.684 -0.844 RESID 39 (I): CB 38.709 38.709 40.093 -1.384 RESID 39 (I): H 8.969 8.969 8.639 0.330 RESID 40 (G): N 115.080 115.080 117.616 -2.536 RESID 40 (G): CA 46.226 46.226 47.011 -0.785 RESID 40 (G): H 8.715 8.715 8.865 -0.150 RESID 41 (Q): N 121.798 121.798 121.435 0.363 RESID 41 (Q): HA 4.304 4.304 4.537 -0.233 RESID 41 (Q): CA 55.650 55.650 55.342 0.308 RESID 41 (Q): CB 28.480 28.480 29.129 -0.649 RESID 41 (Q): H 8.672 8.672 8.357 0.315 RESID 42 (S): N 114.462 114.462 117.012 -2.550 RESID 42 (S): HA 4.347 4.347 4.370 -0.023 RESID 42 (S): CA 58.072 58.072 59.877 -1.804 RESID 42 (S): CB 64.037 64.037 63.640 0.397 RESID 42 (S): H 7.725 7.725 8.590 -0.865 RESID 43 (L): N 124.166 124.166 119.224 4.942 RESID 43 (L): HA 3.950 3.950 3.789 0.161 RESID 43 (L): CA 55.295 55.295 55.769 -0.474 RESID 43 (L): CB 41.400 41.400 40.760 0.640 RESID 43 (L): H 8.576 8.576 8.119 0.457 RESID 44 (D): N 118.797 118.797 118.766 0.031 RESID 44 (D): HA 4.731 4.731 4.727 0.004 RESID 44 (D): CB 39.979 39.979 42.289 -2.311 RESID 44 (D): H 8.163 8.163 7.928 0.235 RESID 45 (F): N 123.595 123.595 122.323 1.272 RESID 45 (F): HA 4.920 4.920 5.116 -0.196 RESID 45 (F): CA 57.607 57.607 57.041 0.566 RESID 45 (F): CB 40.083 40.083 39.688 0.395 RESID 45 (F): H 9.042 9.042 8.813 0.229 RESID 46 (V): N 119.357 119.357 119.162 0.195 RESID 46 (V): HA 4.693 4.693 4.818 -0.125 RESID 46 (V): CA 59.915 59.915 59.446 0.470 RESID 46 (V): CB 34.666 34.666 33.190 1.476 RESID 46 (V): H 9.555 9.555 8.770 0.785 RESID 47 (C): N 122.793 122.793 126.362 -3.569 RESID 47 (C): HA 4.830 4.830 5.387 -0.557 RESID 47 (C): CB 38.730 38.730 26.797 11.933 RESID 47 (C): H 9.044 9.044 8.618 0.426 RESID 48 (V): N 129.864 129.864 129.128 0.736 RESID 48 (V): HA 4.533 4.533 5.087 -0.554 RESID 48 (V): CA 59.817 59.817 59.996 -0.179 RESID 48 (V): CB 34.398 34.398 36.423 -2.025 RESID 48 (V): H 8.616 8.616 8.166 0.450 RESID 49 (C): N 121.329 121.329 124.648 -3.319 RESID 49 (C): HA 5.148 5.148 5.221 -0.073 RESID 49 (C): CA 50.429 50.429 56.583 -6.154 RESID 49 (C): CB 33.873 33.873 29.047 4.826 RESID 49 (C): H 8.652 8.652 8.201 0.451 RESID 50 (F): N 119.026 119.026 120.806 -1.780 RESID 50 (F): HA 4.949 4.949 5.028 -0.079 RESID 50 (F): CA 54.652 54.652 55.173 -0.521 RESID 50 (F): CB 40.593 40.593 41.659 -1.066 RESID 50 (F): H 8.472 8.472 8.780 -0.308 RESID 51 (P): HA 4.732 4.732 3.944 0.788 RESID 51 (P): CB 33.209 33.209 32.111 1.098 RESID 52 (K): N 119.951 119.951 123.689 -3.738 RESID 52 (K): HA 3.959 3.959 4.354 -0.395 RESID 52 (K): CA 57.670 57.670 57.710 -0.040 RESID 52 (K): CB 33.225 33.225 33.687 -0.462 RESID 52 (K): H 8.681 8.681 8.261 0.420 RESID 53 (Y): N 118.889 118.889 115.457 3.432 RESID 53 (Y): HA 4.471 4.471 4.702 -0.231 RESID 53 (Y): CA 58.049 58.049 54.528 3.521 RESID 53 (Y): CB 38.268 38.268 37.829 0.439 RESID 53 (Y): H 8.215 8.215 7.589 0.626 RESID 54 (Y): N 121.087 121.087 125.091 -4.004 RESID 54 (Y): HA 4.494 4.494 4.156 0.338 RESID 54 (Y): CA 58.101 58.101 57.325 0.776 RESID 54 (Y): CB 39.611 39.611 37.222 2.389 RESID 54 (Y): H 7.919 7.919 7.703 0.216 N HA C CA CB H RESID 3 (I): 7.944 0.223 ----- -1.312 1.785 0.658 RESID 4 (D): 2.621 0.217 ----- -1.571 -0.862 0.824 RESID 5 (G): 1.673 ----- ----- 0.074 ----- 0.524 RESID 6 (R): 0.116 -0.065 ----- 2.134 0.351 0.006 RESID 7 (K): -0.081 0.270 ----- ----- 0.734 0.212 RESID 8 (P): ----- 0.154 ----- 1.149 -0.468 ----- RESID 9 (L): 1.412 -0.039 ----- -0.082 2.387 -0.194 RESID 10 (L): 1.869 -0.332 ----- 0.950 -0.781 -0.143 RESID 11 (I): -1.199 -0.027 ----- 0.688 0.725 -0.383 RESID 12 (G): -0.341 ----- ----- -0.814 ----- -0.252 RESID 13 (T): -0.427 -0.280 ----- 1.927 -0.337 0.837 RESID 14 (C): -5.079 0.335 ----- -3.688 18.528 -0.213 RESID 15 (I): -0.698 0.116 ----- -1.098 -0.542 -0.974 RESID 16 (E): 0.776 -0.512 ----- 0.409 -2.403 -0.942 RESID 17 (F): -6.370 -0.421 ----- -1.220 0.896 -0.329 RESID 18 (P): ----- 0.262 ----- -0.214 -0.597 ----- RESID 19 (T): 0.074 -0.283 ----- 0.582 0.983 -0.245 RESID 20 (E): -0.562 -0.052 ----- 0.517 -0.603 0.297 RESID 21 (K): 2.423 0.076 ----- 0.400 0.884 -0.426 RESID 22 (C): 1.381 -0.238 ----- -3.476 10.532 0.727 RESID 23 (N): -3.120 -0.473 ----- 1.417 1.500 -0.155 RESID 24 (K): -4.808 -0.071 ----- 0.083 0.714 -0.300 RESID 25 (T): 0.970 -0.270 ----- 0.349 0.178 -0.197 RESID 26 (C): 0.507 0.098 ----- -3.851 8.296 0.423 RESID 27 (I): 3.447 0.019 ----- 0.456 0.958 -0.235 RESID 28 (E): 0.696 0.043 ----- -0.514 -1.278 -0.074 RESID 29 (S): 1.011 0.233 ----- -0.861 0.411 -0.246 RESID 30 (N): -3.945 -0.095 ----- -0.048 -0.805 -0.037 RESID 31 (F): -1.131 -0.328 ----- 0.670 -1.357 -0.211 RESID 32 (A): -1.787 -0.146 ----- 0.084 -0.425 -0.340 RESID 33 (G): -4.083 ----- ----- 0.134 ----- -0.475 RESID 34 (G): 2.765 ----- ----- 2.180 ----- 0.548 RESID 35 (K): 4.308 -0.180 ----- -0.266 2.175 0.628 RESID 36 (C): -0.107 -0.223 ----- -1.164 17.293 0.171 RESID 37 (V): -1.102 -0.098 ----- ----- 1.072 0.928 RESID 38 (H): 0.188 -0.573 ----- 0.695 -2.147 1.231 RESID 39 (I): 1.833 0.014 ----- -0.844 -1.384 0.330 RESID 40 (G): -2.536 ----- ----- -0.785 ----- -0.150 RESID 41 (Q): 0.363 -0.233 ----- 0.308 -0.649 0.315 RESID 42 (S): -2.550 -0.023 ----- -1.804 0.397 -0.865 RESID 43 (L): 4.942 0.161 ----- -0.474 0.640 0.457 RESID 44 (D): 0.031 0.004 ----- ----- -2.311 0.235 RESID 45 (F): 1.272 -0.196 ----- 0.566 0.395 0.229 RESID 46 (V): 0.195 -0.125 ----- 0.470 1.476 0.785 RESID 47 (C): -3.569 -0.557 ----- ----- 11.933 0.426 RESID 48 (V): 0.736 -0.554 ----- -0.179 -2.025 0.450 RESID 49 (C): -3.319 -0.073 ----- -6.154 4.826 0.451 RESID 50 (F): -1.780 -0.079 ----- -0.521 -1.066 -0.308 RESID 51 (P): ----- 0.788 ----- ----- 1.098 ----- RESID 52 (K): -3.738 -0.395 ----- -0.040 -0.462 0.420 RESID 53 (Y): 3.432 -0.231 ----- 3.521 0.439 0.626 RESID 54 (Y): -4.004 0.338 ----- 0.776 2.389 0.216 DATA CS_STAT_INFO N RMS: 2.762 ppm Count: 50 Average Difference: 0.156 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 53 Average Difference: 0.080 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.645 ppm Count: 47 Average Difference: 0.222 +/- 1.647 ppm DATA CS_STAT_INFO CB RMS: 4.679 ppm Count: 48 Average Difference: -1.522 +/- 4.471 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 50 Average Difference: -0.106 +/- 0.491 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.567 1.977 RESID 2 (D): HA 4.698 4.698 4.635 0.063 RESID 2 (D): CB 39.907 39.907 41.086 -1.179 RESID 2 (D): H 8.843 8.843 8.447 0.396 RESID 3 (I): N 121.633 121.633 122.201 -0.568 RESID 3 (I): HA 4.158 4.158 4.051 0.107 RESID 3 (I): CA 61.110 61.110 60.786 0.324 RESID 3 (I): CB 39.038 39.038 37.756 1.282 RESID 3 (I): H 8.356 8.356 7.604 0.752 RESID 4 (D): N 124.028 124.028 128.335 -4.307 RESID 4 (D): HA 4.627 4.627 4.434 0.193 RESID 4 (D): CA 53.776 53.776 54.928 -1.152 RESID 4 (D): CB 40.216 40.216 41.386 -1.169 RESID 4 (D): H 8.460 8.460 8.574 -0.114 RESID 5 (G): N 110.531 110.531 108.418 2.113 RESID 5 (G): CA 45.714 45.714 45.740 -0.026 RESID 5 (G): H 8.405 8.405 8.159 0.246 RESID 6 (R): N 119.193 119.193 120.057 -0.864 RESID 6 (R): HA 4.347 4.347 4.445 -0.098 RESID 6 (R): CA 56.247 56.247 54.687 1.560 RESID 6 (R): CB 31.089 31.089 30.067 1.022 RESID 6 (R): H 8.128 8.128 8.204 -0.076 RESID 7 (K): N 120.971 120.971 120.496 0.475 RESID 7 (K): HA 4.769 4.769 4.738 0.031 RESID 7 (K): CB 33.230 33.230 32.597 0.633 RESID 7 (K): H 7.984 7.984 7.719 0.265 RESID 8 (P): HA 4.538 4.538 4.356 0.182 RESID 8 (P): CA 63.203 63.203 62.579 0.624 RESID 8 (P): CB 31.855 31.855 32.218 -0.363 RESID 9 (L): N 123.948 123.948 121.768 2.180 RESID 9 (L): HA 4.487 4.487 4.522 -0.035 RESID 9 (L): CA 53.511 53.511 53.541 -0.030 RESID 9 (L): CB 46.759 46.759 44.461 2.298 RESID 9 (L): H 7.801 7.801 7.923 -0.122 RESID 10 (L): N 130.176 130.176 127.824 2.352 RESID 10 (L): HA 4.554 4.554 4.857 -0.303 RESID 10 (L): CA 55.471 55.471 54.395 1.076 RESID 10 (L): CB 42.103 42.103 43.030 -0.927 RESID 10 (L): H 8.422 8.422 8.549 -0.127 RESID 11 (I): N 120.839 120.839 121.500 -0.661 RESID 11 (I): HA 4.386 4.386 4.479 -0.093 RESID 11 (I): CA 61.531 61.531 60.848 0.683 RESID 11 (I): CB 39.357 39.357 38.610 0.747 RESID 11 (I): H 8.289 8.289 8.400 -0.111 RESID 12 (G): N 106.385 106.385 107.035 -0.650 RESID 12 (G): CA 44.743 44.743 45.869 -1.126 RESID 12 (G): H 7.125 7.125 7.555 -0.430 RESID 13 (T): N 110.566 110.566 112.497 -1.931 RESID 13 (T): HA 4.676 4.676 4.912 -0.236 RESID 13 (T): CA 62.119 62.119 60.058 2.061 RESID 13 (T): CB 71.115 71.115 71.332 -0.217 RESID 13 (T): H 9.046 9.046 8.268 0.778 RESID 14 (C): N 117.216 117.216 121.637 -4.421 RESID 14 (C): HA 4.900 4.900 4.598 0.302 RESID 14 (C): CA 58.201 58.201 59.325 -1.124 RESID 14 (C): CB 44.631 44.631 25.475 19.156 RESID 14 (C): H 8.436 8.436 8.588 -0.152 RESID 15 (I): N 118.247 118.247 120.388 -2.141 RESID 15 (I): HA 3.886 3.886 3.923 -0.037 RESID 15 (I): CA 63.301 63.301 63.690 -0.389 RESID 15 (I): CB 37.496 37.496 38.377 -0.881 RESID 15 (I): H 7.244 7.244 7.787 -0.543 RESID 16 (E): N 119.649 119.649 118.696 0.953 RESID 16 (E): HA 3.833 3.833 4.075 -0.242 RESID 16 (E): CA 57.902 57.902 57.438 0.464 RESID 16 (E): CB 28.781 28.781 30.161 -1.380 RESID 16 (E): H 7.066 7.066 7.682 -0.616 RESID 17 (F): N 114.996 114.996 120.465 -5.469 RESID 17 (F): HA 4.564 4.564 4.965 -0.401 RESID 17 (F): CA 54.528 54.528 55.219 -0.691 RESID 17 (F): CB 39.890 39.890 39.268 0.622 RESID 17 (F): H 8.148 8.148 7.529 0.619 RESID 18 (P): HA 4.853 4.853 4.481 0.372 RESID 18 (P): CA 62.917 62.917 63.185 -0.268 RESID 18 (P): CB 31.868 31.868 32.497 -0.629 RESID 19 (T): N 114.536 114.536 115.595 -1.059 RESID 19 (T): HA 3.650 3.650 3.872 -0.222 RESID 19 (T): CA 68.731 68.731 67.868 0.864 RESID 19 (T): CB 69.792 69.792 68.665 1.127 RESID 19 (T): H 8.370 8.370 8.693 -0.323 RESID 20 (E): N 120.374 120.374 120.919 -0.545 RESID 20 (E): HA 4.193 4.193 4.271 -0.078 RESID 20 (E): CA 60.045 60.045 59.567 0.478 RESID 20 (E): CB 28.256 28.256 28.672 -0.416 RESID 20 (E): H 9.038 9.038 8.846 0.192 RESID 21 (K): N 122.432 122.432 120.613 1.819 RESID 21 (K): HA 4.165 4.165 4.125 0.040 RESID 21 (K): CA 59.210 59.210 59.066 0.143 RESID 21 (K): CB 33.127 33.127 32.377 0.750 RESID 21 (K): H 7.622 7.622 8.130 -0.508 RESID 22 (C): N 121.466 121.466 119.469 1.997 RESID 22 (C): HA 4.085 4.085 4.019 0.066 RESID 22 (C): CA 58.769 58.769 63.017 -4.248 RESID 22 (C): CB 36.594 36.594 26.264 10.330 RESID 22 (C): H 9.356 9.356 8.832 0.524 RESID 23 (N): N 115.604 115.604 118.427 -2.823 RESID 23 (N): HA 4.045 4.045 4.449 -0.404 RESID 23 (N): CA 57.867 57.867 56.381 1.486 RESID 23 (N): CB 39.304 39.304 37.813 1.491 RESID 23 (N): H 7.925 7.925 7.958 -0.033 RESID 24 (K): N 116.665 116.665 121.153 -4.488 RESID 24 (K): HA 3.912 3.912 3.965 -0.053 RESID 24 (K): CA 59.909 59.909 59.748 0.161 RESID 24 (K): CB 33.035 33.035 32.242 0.793 RESID 24 (K): H 7.955 7.955 8.621 -0.666 RESID 25 (T): N 116.759 116.759 115.650 1.109 RESID 25 (T): HA 3.859 3.859 4.037 -0.178 RESID 25 (T): CA 67.243 67.243 66.395 0.848 RESID 25 (T): CB 68.752 68.752 68.340 0.412 RESID 25 (T): H 8.518 8.518 8.546 -0.028 RESID 26 (C): N 121.616 121.616 121.473 0.143 RESID 26 (C): HA 4.259 4.259 4.117 0.142 RESID 26 (C): CA 57.603 57.603 61.299 -3.696 RESID 26 (C): CB 34.189 34.189 25.816 8.373 RESID 26 (C): H 8.062 8.062 7.679 0.383 RESID 27 (I): N 124.036 124.036 120.471 3.565 RESID 27 (I): HA 4.154 4.154 4.080 0.074 RESID 27 (I): CA 65.260 65.260 64.731 0.529 RESID 27 (I): CB 38.035 38.035 37.027 1.008 RESID 27 (I): H 8.313 8.313 8.447 -0.134 RESID 28 (E): N 121.780 121.780 120.854 0.926 RESID 28 (E): HA 4.194 4.194 4.119 0.075 RESID 28 (E): CA 58.497 58.497 58.846 -0.349 RESID 28 (E): CB 27.957 27.957 29.299 -1.342 RESID 28 (E): H 8.312 8.312 8.180 0.132 RESID 29 (S): N 114.001 114.001 113.629 0.372 RESID 29 (S): HA 4.661 4.661 4.342 0.319 RESID 29 (S): CA 58.377 58.377 59.751 -1.374 RESID 29 (S): CB 63.484 63.484 63.181 0.303 RESID 29 (S): H 7.459 7.459 7.643 -0.184 RESID 30 (N): N 112.213 112.213 115.985 -3.772 RESID 30 (N): HA 4.427 4.427 4.564 -0.137 RESID 30 (N): CA 55.041 55.041 54.743 0.298 RESID 30 (N): CB 36.344 36.344 37.873 -1.529 RESID 30 (N): H 8.067 8.067 7.899 0.168 RESID 31 (F): N 116.306 116.306 117.587 -1.281 RESID 31 (F): HA 4.574 4.574 4.595 -0.021 RESID 31 (F): CA 57.969 57.969 57.254 0.715 RESID 31 (F): CB 38.699 38.699 39.896 -1.197 RESID 31 (F): H 7.861 7.861 7.950 -0.089 RESID 32 (A): N 121.103 121.103 122.567 -1.464 RESID 32 (A): HA 4.191 4.191 4.241 -0.050 RESID 32 (A): CA 53.586 53.586 53.829 -0.243 RESID 32 (A): CB 19.211 19.211 19.478 -0.267 RESID 32 (A): H 8.403 8.403 8.989 -0.586 RESID 33 (G): N 100.820 100.820 103.570 -2.750 RESID 33 (G): CA 44.870 44.870 45.179 -0.309 RESID 33 (G): H 7.258 7.258 7.594 -0.336 RESID 34 (G): N 108.312 108.312 105.315 2.997 RESID 34 (G): CA 46.437 46.437 44.096 2.341 RESID 34 (G): H 8.978 8.978 8.333 0.645 RESID 35 (K): N 119.929 119.929 117.872 2.057 RESID 35 (K): HA 4.594 4.594 4.826 -0.232 RESID 35 (K): CA 54.655 54.655 55.086 -0.431 RESID 35 (K): CB 37.284 37.284 35.297 1.986 RESID 35 (K): H 8.756 8.756 8.293 0.463 RESID 36 (C): N 119.831 119.831 119.884 -0.053 RESID 36 (C): HA 5.364 5.364 5.700 -0.336 RESID 36 (C): CA 57.218 57.218 58.385 -1.167 RESID 36 (C): CB 44.150 44.150 26.333 17.817 RESID 36 (C): H 8.553 8.553 8.664 -0.111 RESID 37 (V): N 120.392 120.392 121.122 -0.730 RESID 37 (V): HA 4.764 4.764 5.080 -0.316 RESID 37 (V): CB 36.247 36.247 35.277 0.970 RESID 37 (V): H 9.587 9.587 9.028 0.559 RESID 38 (H): N 118.311 118.311 117.015 1.296 RESID 38 (H): HA 5.040 5.040 5.516 -0.476 RESID 38 (H): CA 53.975 53.975 53.112 0.863 RESID 38 (H): CB 29.480 29.480 32.537 -3.057 RESID 38 (H): H 8.698 8.698 7.753 0.945 RESID 39 (I): N 124.114 124.114 121.213 2.901 RESID 39 (I): HA 4.302 4.302 4.202 0.100 RESID 39 (I): CA 59.840 59.840 59.484 0.355 RESID 39 (I): CB 38.709 38.709 38.275 0.434 RESID 39 (I): H 8.969 8.969 8.726 0.243 RESID 40 (G): N 115.080 115.080 114.564 0.516 RESID 40 (G): CA 46.226 46.226 46.252 -0.026 RESID 40 (G): H 8.715 8.715 8.729 -0.014 RESID 41 (Q): N 121.798 121.798 120.592 1.206 RESID 41 (Q): HA 4.304 4.304 4.328 -0.024 RESID 41 (Q): CA 55.650 55.650 56.512 -0.862 RESID 41 (Q): CB 28.480 28.480 29.598 -1.118 RESID 41 (Q): H 8.672 8.672 8.639 0.033 RESID 42 (S): N 114.462 114.462 115.909 -1.447 RESID 42 (S): HA 4.347 4.347 4.477 -0.130 RESID 42 (S): CA 58.072 58.072 59.063 -0.991 RESID 42 (S): CB 64.037 64.037 64.225 -0.188 RESID 42 (S): H 7.725 7.725 8.094 -0.369 RESID 43 (L): N 124.166 124.166 119.757 4.409 RESID 43 (L): HA 3.950 3.950 3.867 0.083 RESID 43 (L): CA 55.295 55.295 55.772 -0.477 RESID 43 (L): CB 41.400 41.400 40.281 1.119 RESID 43 (L): H 8.576 8.576 7.603 0.973 RESID 44 (D): N 118.797 118.797 118.406 0.391 RESID 44 (D): HA 4.731 4.731 4.598 0.133 RESID 44 (D): CB 39.979 39.979 42.611 -2.632 RESID 44 (D): H 8.163 8.163 7.874 0.289 RESID 45 (F): N 123.595 123.595 121.653 1.942 RESID 45 (F): HA 4.920 4.920 5.109 -0.189 RESID 45 (F): CA 57.607 57.607 57.886 -0.279 RESID 45 (F): CB 40.083 40.083 39.949 0.134 RESID 45 (F): H 9.042 9.042 8.732 0.310 RESID 46 (V): N 119.357 119.357 119.055 0.302 RESID 46 (V): HA 4.693 4.693 4.852 -0.159 RESID 46 (V): CA 59.915 59.915 59.684 0.231 RESID 46 (V): CB 34.666 34.666 34.978 -0.312 RESID 46 (V): H 9.555 9.555 9.225 0.330 RESID 47 (C): N 122.793 122.793 123.110 -0.317 RESID 47 (C): HA 4.830 4.830 5.570 -0.740 RESID 47 (C): CB 38.730 38.730 27.541 11.190 RESID 47 (C): H 9.044 9.044 8.412 0.632 RESID 48 (V): N 129.864 129.864 125.756 4.108 RESID 48 (V): HA 4.533 4.533 4.951 -0.418 RESID 48 (V): CA 59.817 59.817 59.316 0.501 RESID 48 (V): CB 34.398 34.398 36.365 -1.967 RESID 48 (V): H 8.616 8.616 8.092 0.524 RESID 49 (C): N 121.329 121.329 123.477 -2.148 RESID 49 (C): HA 5.148 5.148 4.932 0.216 RESID 49 (C): CA 50.429 50.429 56.633 -6.205 RESID 49 (C): CB 33.873 33.873 28.825 5.048 RESID 49 (C): H 8.652 8.652 7.919 0.733 RESID 50 (F): N 119.026 119.026 120.864 -1.838 RESID 50 (F): HA 4.949 4.949 4.976 -0.027 RESID 50 (F): CA 54.652 54.652 54.873 -0.222 RESID 50 (F): CB 40.593 40.593 41.712 -1.119 RESID 50 (F): H 8.472 8.472 8.870 -0.398 RESID 51 (P): HA 4.732 4.732 4.198 0.534 RESID 51 (P): CB 33.209 33.209 33.141 0.068 RESID 52 (K): N 119.951 119.951 119.103 0.848 RESID 52 (K): HA 3.959 3.959 4.030 -0.071 RESID 52 (K): CA 57.670 57.670 57.825 -0.155 RESID 52 (K): CB 33.225 33.225 31.623 1.602 RESID 52 (K): H 8.681 8.681 8.431 0.250 RESID 53 (Y): N 118.889 118.889 116.994 1.895 RESID 53 (Y): HA 4.471 4.471 4.604 -0.133 RESID 53 (Y): CA 58.049 58.049 56.875 1.174 RESID 53 (Y): CB 38.268 38.268 37.680 0.588 RESID 53 (Y): H 8.215 8.215 7.540 0.675 RESID 54 (Y): N 121.087 121.087 121.500 -0.413 RESID 54 (Y): HA 4.494 4.494 4.756 -0.262 RESID 54 (Y): CA 58.101 58.101 57.999 0.102 RESID 54 (Y): CB 39.611 39.611 40.015 -0.404 RESID 54 (Y): H 7.919 7.919 7.562 0.357 N HA C CA CB H RESID 3 (I): -0.568 0.107 ----- 0.324 1.282 0.752 RESID 4 (D): -4.307 0.193 ----- -1.152 -1.169 -0.114 RESID 5 (G): 2.113 ----- ----- -0.026 ----- 0.246 RESID 6 (R): -0.864 -0.098 ----- 1.560 1.022 -0.076 RESID 7 (K): 0.475 0.031 ----- ----- 0.633 0.265 RESID 8 (P): ----- 0.182 ----- 0.624 -0.363 ----- RESID 9 (L): 2.180 -0.035 ----- -0.030 2.298 -0.122 RESID 10 (L): 2.352 -0.303 ----- 1.076 -0.927 -0.127 RESID 11 (I): -0.661 -0.093 ----- 0.683 0.747 -0.111 RESID 12 (G): -0.650 ----- ----- -1.126 ----- -0.430 RESID 13 (T): -1.931 -0.236 ----- 2.061 -0.217 0.778 RESID 14 (C): -4.421 0.302 ----- -1.124 19.156 -0.152 RESID 15 (I): -2.141 -0.037 ----- -0.389 -0.881 -0.543 RESID 16 (E): 0.953 -0.242 ----- 0.464 -1.380 -0.616 RESID 17 (F): -5.469 -0.401 ----- -0.691 0.622 0.619 RESID 18 (P): ----- 0.372 ----- -0.268 -0.629 ----- RESID 19 (T): -1.059 -0.222 ----- 0.864 1.127 -0.323 RESID 20 (E): -0.545 -0.078 ----- 0.478 -0.416 0.192 RESID 21 (K): 1.819 0.040 ----- 0.143 0.750 -0.508 RESID 22 (C): 1.997 0.066 ----- -4.248 10.330 0.524 RESID 23 (N): -2.823 -0.404 ----- 1.486 1.491 -0.033 RESID 24 (K): -4.488 -0.053 ----- 0.161 0.793 -0.666 RESID 25 (T): 1.109 -0.178 ----- 0.848 0.412 -0.028 RESID 26 (C): 0.143 0.142 ----- -3.696 8.373 0.383 RESID 27 (I): 3.565 0.074 ----- 0.529 1.008 -0.134 RESID 28 (E): 0.926 0.075 ----- -0.349 -1.342 0.132 RESID 29 (S): 0.372 0.319 ----- -1.374 0.303 -0.184 RESID 30 (N): -3.772 -0.137 ----- 0.298 -1.529 0.168 RESID 31 (F): -1.281 -0.021 ----- 0.715 -1.197 -0.089 RESID 32 (A): -1.464 -0.050 ----- -0.243 -0.267 -0.586 RESID 33 (G): -2.750 ----- ----- -0.309 ----- -0.336 RESID 34 (G): 2.997 ----- ----- 2.341 ----- 0.645 RESID 35 (K): 2.057 -0.232 ----- -0.431 1.986 0.463 RESID 36 (C): -0.053 -0.336 ----- -1.167 17.817 -0.111 RESID 37 (V): -0.730 -0.316 ----- ----- 0.970 0.559 RESID 38 (H): 1.296 -0.476 ----- 0.863 -3.057 0.945 RESID 39 (I): 2.901 0.100 ----- 0.355 0.434 0.243 RESID 40 (G): 0.516 ----- ----- -0.026 ----- -0.014 RESID 41 (Q): 1.206 -0.024 ----- -0.862 -1.118 0.033 RESID 42 (S): -1.447 -0.130 ----- -0.991 -0.188 -0.369 RESID 43 (L): 4.409 0.083 ----- -0.477 1.119 0.973 RESID 44 (D): 0.391 0.133 ----- ----- -2.632 0.289 RESID 45 (F): 1.942 -0.189 ----- -0.279 0.134 0.310 RESID 46 (V): 0.302 -0.159 ----- 0.231 -0.312 0.330 RESID 47 (C): -0.317 -0.740 ----- ----- 11.190 0.632 RESID 48 (V): 4.108 -0.418 ----- 0.501 -1.967 0.524 RESID 49 (C): -2.148 0.216 ----- -6.205 5.048 0.733 RESID 50 (F): -1.838 -0.027 ----- -0.222 -1.119 -0.398 RESID 51 (P): ----- 0.534 ----- ----- 0.068 ----- RESID 52 (K): 0.848 -0.071 ----- -0.155 1.602 0.250 RESID 53 (Y): 1.895 -0.133 ----- 1.174 0.588 0.675 RESID 54 (Y): -0.413 -0.262 ----- 0.102 -0.404 0.357 DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 50 Average Difference: 0.026 +/- 2.285 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 53 Average Difference: 0.075 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 47 Average Difference: 0.169 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 4.726 ppm Count: 48 Average Difference: -1.438 +/- 4.550 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 50 Average Difference: -0.127 +/- 0.431 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 123.763 -0.219 RESID 2 (D): HA 4.698 4.698 4.525 0.173 RESID 2 (D): CB 39.907 39.907 41.472 -1.565 RESID 2 (D): H 8.843 8.843 8.655 0.188 RESID 3 (I): N 121.633 121.633 119.042 2.591 RESID 3 (I): HA 4.158 4.158 2.986 1.172 RESID 3 (I): CA 61.110 61.110 62.631 -1.521 RESID 3 (I): CB 39.038 39.038 36.898 2.140 RESID 3 (I): H 8.356 8.356 8.202 0.154 RESID 4 (D): N 124.028 124.028 119.708 4.320 RESID 4 (D): HA 4.627 4.627 4.485 0.142 RESID 4 (D): CA 53.776 53.776 55.436 -1.660 RESID 4 (D): CB 40.216 40.216 41.356 -1.140 RESID 4 (D): H 8.460 8.460 8.043 0.417 RESID 5 (G): N 110.531 110.531 107.496 3.035 RESID 5 (G): CA 45.714 45.714 45.360 0.354 RESID 5 (G): H 8.405 8.405 7.959 0.446 RESID 6 (R): N 119.193 119.193 120.350 -1.157 RESID 6 (R): HA 4.347 4.347 4.507 -0.160 RESID 6 (R): CA 56.247 56.247 55.004 1.243 RESID 6 (R): CB 31.089 31.089 31.074 0.015 RESID 6 (R): H 8.128 8.128 7.972 0.156 RESID 7 (K): N 120.971 120.971 120.722 0.249 RESID 7 (K): HA 4.769 4.769 4.665 0.104 RESID 7 (K): CB 33.230 33.230 32.564 0.666 RESID 7 (K): H 7.984 7.984 8.131 -0.147 RESID 8 (P): HA 4.538 4.538 4.141 0.397 RESID 8 (P): CA 63.203 63.203 62.064 1.139 RESID 8 (P): CB 31.855 31.855 32.214 -0.359 RESID 9 (L): N 123.948 123.948 121.710 2.238 RESID 9 (L): HA 4.487 4.487 4.425 0.062 RESID 9 (L): CA 53.511 53.511 53.284 0.227 RESID 9 (L): CB 46.759 46.759 44.347 2.412 RESID 9 (L): H 7.801 7.801 7.461 0.340 RESID 10 (L): N 130.176 130.176 128.229 1.947 RESID 10 (L): HA 4.554 4.554 4.853 -0.299 RESID 10 (L): CA 55.471 55.471 54.445 1.026 RESID 10 (L): CB 42.103 42.103 42.996 -0.893 RESID 10 (L): H 8.422 8.422 8.521 -0.099 RESID 11 (I): N 120.839 120.839 122.039 -1.200 RESID 11 (I): HA 4.386 4.386 4.444 -0.058 RESID 11 (I): CA 61.531 61.531 60.847 0.684 RESID 11 (I): CB 39.357 39.357 38.693 0.664 RESID 11 (I): H 8.289 8.289 8.708 -0.419 RESID 12 (G): N 106.385 106.385 106.955 -0.570 RESID 12 (G): CA 44.743 44.743 45.550 -0.807 RESID 12 (G): H 7.125 7.125 7.317 -0.192 RESID 13 (T): N 110.566 110.566 110.382 0.184 RESID 13 (T): HA 4.676 4.676 4.923 -0.247 RESID 13 (T): CA 62.119 62.119 59.406 2.713 RESID 13 (T): CB 71.115 71.115 72.041 -0.926 RESID 13 (T): H 9.046 9.046 7.676 1.370 RESID 14 (C): N 117.216 117.216 122.003 -4.787 RESID 14 (C): HA 4.900 4.900 4.586 0.314 RESID 14 (C): CA 58.201 58.201 61.822 -3.621 RESID 14 (C): CB 44.631 44.631 25.975 18.656 RESID 14 (C): H 8.436 8.436 8.814 -0.378 RESID 15 (I): N 118.247 118.247 119.182 -0.935 RESID 15 (I): HA 3.886 3.886 3.755 0.131 RESID 15 (I): CA 63.301 63.301 64.388 -1.087 RESID 15 (I): CB 37.496 37.496 38.115 -0.619 RESID 15 (I): H 7.244 7.244 8.238 -0.994 RESID 16 (E): N 119.649 119.649 118.276 1.373 RESID 16 (E): HA 3.833 3.833 4.355 -0.522 RESID 16 (E): CA 57.902 57.902 57.306 0.596 RESID 16 (E): CB 28.781 28.781 31.291 -2.510 RESID 16 (E): H 7.066 7.066 7.957 -0.891 RESID 17 (F): N 114.996 114.996 121.041 -6.045 RESID 17 (F): HA 4.564 4.564 4.985 -0.421 RESID 17 (F): CA 54.528 54.528 55.845 -1.317 RESID 17 (F): CB 39.890 39.890 39.029 0.861 RESID 17 (F): H 8.148 8.148 8.485 -0.337 RESID 18 (P): HA 4.853 4.853 4.557 0.296 RESID 18 (P): CA 62.917 62.917 63.389 -0.472 RESID 18 (P): CB 31.868 31.868 32.423 -0.555 RESID 19 (T): N 114.536 114.536 114.098 0.438 RESID 19 (T): HA 3.650 3.650 3.962 -0.312 RESID 19 (T): CA 68.731 68.731 67.831 0.900 RESID 19 (T): CB 69.792 69.792 68.519 1.273 RESID 19 (T): H 8.370 8.370 8.605 -0.235 RESID 20 (E): N 120.374 120.374 121.081 -0.707 RESID 20 (E): HA 4.193 4.193 4.222 -0.029 RESID 20 (E): CA 60.045 60.045 59.766 0.279 RESID 20 (E): CB 28.256 28.256 28.669 -0.413 RESID 20 (E): H 9.038 9.038 8.882 0.156 RESID 21 (K): N 122.432 122.432 120.543 1.889 RESID 21 (K): HA 4.165 4.165 4.079 0.086 RESID 21 (K): CA 59.210 59.210 59.475 -0.265 RESID 21 (K): CB 33.127 33.127 32.165 0.962 RESID 21 (K): H 7.622 7.622 8.106 -0.484 RESID 22 (C): N 121.466 121.466 120.072 1.394 RESID 22 (C): HA 4.085 4.085 4.303 -0.218 RESID 22 (C): CA 58.769 58.769 62.219 -3.450 RESID 22 (C): CB 36.594 36.594 26.068 10.526 RESID 22 (C): H 9.356 9.356 8.682 0.674 RESID 23 (N): N 115.604 115.604 118.882 -3.278 RESID 23 (N): HA 4.045 4.045 4.491 -0.446 RESID 23 (N): CA 57.867 57.867 56.430 1.437 RESID 23 (N): CB 39.304 39.304 37.764 1.540 RESID 23 (N): H 7.925 7.925 8.047 -0.122 RESID 24 (K): N 116.665 116.665 121.293 -4.628 RESID 24 (K): HA 3.912 3.912 4.001 -0.089 RESID 24 (K): CA 59.909 59.909 59.812 0.097 RESID 24 (K): CB 33.035 33.035 32.274 0.761 RESID 24 (K): H 7.955 7.955 8.316 -0.361 RESID 25 (T): N 116.759 116.759 115.495 1.264 RESID 25 (T): HA 3.859 3.859 4.476 -0.617 RESID 25 (T): CA 67.243 67.243 66.784 0.459 RESID 25 (T): CB 68.752 68.752 68.732 0.020 RESID 25 (T): H 8.518 8.518 8.691 -0.173 RESID 26 (C): N 121.616 121.616 120.765 0.851 RESID 26 (C): HA 4.259 4.259 4.337 -0.078 RESID 26 (C): CA 57.603 57.603 62.161 -4.558 RESID 26 (C): CB 34.189 34.189 26.130 8.059 RESID 26 (C): H 8.062 8.062 8.075 -0.013 RESID 27 (I): N 124.036 124.036 121.103 2.933 RESID 27 (I): HA 4.154 4.154 4.120 0.034 RESID 27 (I): CA 65.260 65.260 64.757 0.503 RESID 27 (I): CB 38.035 38.035 37.414 0.621 RESID 27 (I): H 8.313 8.313 8.522 -0.209 RESID 28 (E): N 121.780 121.780 120.106 1.674 RESID 28 (E): HA 4.194 4.194 4.168 0.026 RESID 28 (E): CA 58.497 58.497 58.804 -0.307 RESID 28 (E): CB 27.957 27.957 29.265 -1.308 RESID 28 (E): H 8.312 8.312 8.029 0.283 RESID 29 (S): N 114.001 114.001 115.488 -1.487 RESID 29 (S): HA 4.661 4.661 4.473 0.188 RESID 29 (S): CA 58.377 58.377 58.978 -0.601 RESID 29 (S): CB 63.484 63.484 63.236 0.249 RESID 29 (S): H 7.459 7.459 7.786 -0.327 RESID 30 (N): N 112.213 112.213 117.103 -4.890 RESID 30 (N): HA 4.427 4.427 4.234 0.193 RESID 30 (N): CA 55.041 55.041 54.204 0.837 RESID 30 (N): CB 36.344 36.344 36.683 -0.339 RESID 30 (N): H 8.067 8.067 7.566 0.501 RESID 31 (F): N 116.306 116.306 114.686 1.620 RESID 31 (F): HA 4.574 4.574 4.599 -0.025 RESID 31 (F): CA 57.969 57.969 56.767 1.202 RESID 31 (F): CB 38.699 38.699 42.405 -3.706 RESID 31 (F): H 7.861 7.861 7.725 0.136 RESID 32 (A): N 121.103 121.103 123.493 -2.390 RESID 32 (A): HA 4.191 4.191 4.251 -0.060 RESID 32 (A): CA 53.586 53.586 52.617 0.969 RESID 32 (A): CB 19.211 19.211 17.876 1.335 RESID 32 (A): H 8.403 8.403 8.990 -0.587 RESID 33 (G): N 100.820 100.820 105.803 -4.983 RESID 33 (G): CA 44.870 44.870 44.395 0.475 RESID 33 (G): H 7.258 7.258 7.498 -0.240 RESID 34 (G): N 108.312 108.312 106.018 2.294 RESID 34 (G): CA 46.437 46.437 44.495 1.942 RESID 34 (G): H 8.978 8.978 8.384 0.594 RESID 35 (K): N 119.929 119.929 115.451 4.478 RESID 35 (K): HA 4.594 4.594 4.813 -0.219 RESID 35 (K): CA 54.655 54.655 54.730 -0.075 RESID 35 (K): CB 37.284 37.284 35.200 2.084 RESID 35 (K): H 8.756 8.756 8.293 0.463 RESID 36 (C): N 119.831 119.831 120.517 -0.686 RESID 36 (C): HA 5.364 5.364 5.672 -0.308 RESID 36 (C): CA 57.218 57.218 58.188 -0.970 RESID 36 (C): CB 44.150 44.150 27.077 17.073 RESID 36 (C): H 8.553 8.553 8.566 -0.013 RESID 37 (V): N 120.392 120.392 122.269 -1.877 RESID 37 (V): HA 4.764 4.764 4.895 -0.131 RESID 37 (V): CB 36.247 36.247 35.144 1.103 RESID 37 (V): H 9.587 9.587 8.845 0.742 RESID 38 (H): N 118.311 118.311 117.486 0.825 RESID 38 (H): HA 5.040 5.040 5.575 -0.535 RESID 38 (H): CA 53.975 53.975 53.061 0.914 RESID 38 (H): CB 29.480 29.480 31.629 -2.149 RESID 38 (H): H 8.698 8.698 7.483 1.215 RESID 39 (I): N 124.114 124.114 121.545 2.569 RESID 39 (I): HA 4.302 4.302 4.219 0.083 RESID 39 (I): CA 59.840 59.840 60.983 -1.143 RESID 39 (I): CB 38.709 38.709 40.264 -1.554 RESID 39 (I): H 8.969 8.969 8.639 0.330 RESID 40 (G): N 115.080 115.080 114.191 0.889 RESID 40 (G): CA 46.226 46.226 45.423 0.803 RESID 40 (G): H 8.715 8.715 8.917 -0.202 RESID 41 (Q): N 121.798 121.798 115.272 6.526 RESID 41 (Q): HA 4.304 4.304 3.823 0.481 RESID 41 (Q): CA 55.650 55.650 56.570 -0.920 RESID 41 (Q): CB 28.480 28.480 26.861 1.619 RESID 41 (Q): H 8.672 8.672 8.591 0.081 RESID 42 (S): N 114.462 114.462 114.392 0.070 RESID 42 (S): HA 4.347 4.347 4.330 0.017 RESID 42 (S): CA 58.072 58.072 60.341 -2.269 RESID 42 (S): CB 64.037 64.037 63.971 0.066 RESID 42 (S): H 7.725 7.725 7.796 -0.071 RESID 43 (L): N 124.166 124.166 119.119 5.047 RESID 43 (L): HA 3.950 3.950 3.803 0.147 RESID 43 (L): CA 55.295 55.295 55.107 0.188 RESID 43 (L): CB 41.400 41.400 41.229 0.171 RESID 43 (L): H 8.576 8.576 7.937 0.639 RESID 44 (D): N 118.797 118.797 119.462 -0.665 RESID 44 (D): HA 4.731 4.731 4.785 -0.054 RESID 44 (D): CB 39.979 39.979 41.853 -1.874 RESID 44 (D): H 8.163 8.163 7.853 0.310 RESID 45 (F): N 123.595 123.595 122.989 0.606 RESID 45 (F): HA 4.920 4.920 5.064 -0.144 RESID 45 (F): CA 57.607 57.607 57.209 0.397 RESID 45 (F): CB 40.083 40.083 39.510 0.573 RESID 45 (F): H 9.042 9.042 8.906 0.136 RESID 46 (V): N 119.357 119.357 118.058 1.299 RESID 46 (V): HA 4.693 4.693 4.857 -0.164 RESID 46 (V): CA 59.915 59.915 59.579 0.336 RESID 46 (V): CB 34.666 34.666 34.221 0.445 RESID 46 (V): H 9.555 9.555 8.811 0.744 RESID 47 (C): N 122.793 122.793 126.031 -3.238 RESID 47 (C): HA 4.830 4.830 5.375 -0.545 RESID 47 (C): CB 38.730 38.730 26.526 12.204 RESID 47 (C): H 9.044 9.044 8.629 0.415 RESID 48 (V): N 129.864 129.864 129.449 0.415 RESID 48 (V): HA 4.533 4.533 5.042 -0.509 RESID 48 (V): CA 59.817 59.817 59.948 -0.131 RESID 48 (V): CB 34.398 34.398 36.483 -2.085 RESID 48 (V): H 8.616 8.616 8.324 0.292 RESID 49 (C): N 121.329 121.329 123.689 -2.360 RESID 49 (C): HA 5.148 5.148 5.272 -0.124 RESID 49 (C): CA 50.429 50.429 57.438 -7.008 RESID 49 (C): CB 33.873 33.873 28.570 5.303 RESID 49 (C): H 8.652 8.652 8.269 0.383 RESID 50 (F): N 119.026 119.026 118.547 0.479 RESID 50 (F): HA 4.949 4.949 4.885 0.064 RESID 50 (F): CA 54.652 54.652 55.409 -0.757 RESID 50 (F): CB 40.593 40.593 41.929 -1.336 RESID 50 (F): H 8.472 8.472 8.891 -0.419 RESID 51 (P): HA 4.732 4.732 4.529 0.203 RESID 51 (P): CB 33.209 33.209 32.166 1.044 RESID 52 (K): N 119.951 119.951 123.948 -3.997 RESID 52 (K): HA 3.959 3.959 3.794 0.165 RESID 52 (K): CA 57.670 57.670 58.603 -0.933 RESID 52 (K): CB 33.225 33.225 31.723 1.502 RESID 52 (K): H 8.681 8.681 8.496 0.185 RESID 53 (Y): N 118.889 118.889 112.590 6.299 RESID 53 (Y): HA 4.471 4.471 4.652 -0.181 RESID 53 (Y): CA 58.049 58.049 57.153 0.896 RESID 53 (Y): CB 38.268 38.268 38.968 -0.700 RESID 53 (Y): H 8.215 8.215 7.788 0.427 RESID 54 (Y): N 121.087 121.087 122.960 -1.873 RESID 54 (Y): HA 4.494 4.494 4.651 -0.157 RESID 54 (Y): CA 58.101 58.101 57.546 0.555 RESID 54 (Y): CB 39.611 39.611 36.712 2.899 RESID 54 (Y): H 7.919 7.919 7.949 -0.030 N HA C CA CB H RESID 3 (I): 2.591 1.172 ----- -1.521 2.140 0.154 RESID 4 (D): 4.320 0.142 ----- -1.660 -1.140 0.417 RESID 5 (G): 3.035 ----- ----- 0.354 ----- 0.446 RESID 6 (R): -1.157 -0.160 ----- 1.243 0.015 0.156 RESID 7 (K): 0.249 0.104 ----- ----- 0.666 -0.147 RESID 8 (P): ----- 0.397 ----- 1.139 -0.359 ----- RESID 9 (L): 2.238 0.062 ----- 0.227 2.412 0.340 RESID 10 (L): 1.947 -0.299 ----- 1.026 -0.893 -0.099 RESID 11 (I): -1.200 -0.058 ----- 0.684 0.664 -0.419 RESID 12 (G): -0.570 ----- ----- -0.807 ----- -0.192 RESID 13 (T): 0.184 -0.247 ----- 2.713 -0.926 1.370 RESID 14 (C): -4.787 0.314 ----- -3.621 18.656 -0.378 RESID 15 (I): -0.935 0.131 ----- -1.087 -0.619 -0.994 RESID 16 (E): 1.373 -0.522 ----- 0.596 -2.510 -0.891 RESID 17 (F): -6.045 -0.421 ----- -1.317 0.861 -0.337 RESID 18 (P): ----- 0.296 ----- -0.472 -0.555 ----- RESID 19 (T): 0.438 -0.312 ----- 0.900 1.273 -0.235 RESID 20 (E): -0.707 -0.029 ----- 0.279 -0.413 0.156 RESID 21 (K): 1.889 0.086 ----- -0.265 0.962 -0.484 RESID 22 (C): 1.394 -0.218 ----- -3.450 10.526 0.674 RESID 23 (N): -3.278 -0.446 ----- 1.437 1.540 -0.122 RESID 24 (K): -4.628 -0.089 ----- 0.097 0.761 -0.361 RESID 25 (T): 1.264 -0.617 ----- 0.459 0.020 -0.173 RESID 26 (C): 0.851 -0.078 ----- -4.558 8.059 -0.013 RESID 27 (I): 2.933 0.034 ----- 0.503 0.621 -0.209 RESID 28 (E): 1.674 0.026 ----- -0.307 -1.308 0.283 RESID 29 (S): -1.487 0.188 ----- -0.601 0.249 -0.327 RESID 30 (N): -4.890 0.193 ----- 0.837 -0.339 0.501 RESID 31 (F): 1.620 -0.025 ----- 1.202 -3.706 0.136 RESID 32 (A): -2.390 -0.060 ----- 0.969 1.335 -0.587 RESID 33 (G): -4.983 ----- ----- 0.475 ----- -0.240 RESID 34 (G): 2.294 ----- ----- 1.942 ----- 0.594 RESID 35 (K): 4.478 -0.219 ----- -0.075 2.084 0.463 RESID 36 (C): -0.686 -0.308 ----- -0.970 17.073 -0.013 RESID 37 (V): -1.877 -0.131 ----- ----- 1.103 0.742 RESID 38 (H): 0.825 -0.535 ----- 0.914 -2.149 1.215 RESID 39 (I): 2.569 0.083 ----- -1.143 -1.554 0.330 RESID 40 (G): 0.889 ----- ----- 0.803 ----- -0.202 RESID 41 (Q): 6.526 0.481 ----- -0.920 1.619 0.081 RESID 42 (S): 0.070 0.017 ----- -2.269 0.066 -0.071 RESID 43 (L): 5.047 0.147 ----- 0.188 0.171 0.639 RESID 44 (D): -0.665 -0.054 ----- ----- -1.874 0.310 RESID 45 (F): 0.606 -0.144 ----- 0.397 0.573 0.136 RESID 46 (V): 1.299 -0.164 ----- 0.336 0.445 0.744 RESID 47 (C): -3.238 -0.545 ----- ----- 12.204 0.415 RESID 48 (V): 0.415 -0.509 ----- -0.131 -2.085 0.292 RESID 49 (C): -2.360 -0.124 ----- -7.008 5.303 0.383 RESID 50 (F): 0.479 0.064 ----- -0.757 -1.336 -0.419 RESID 51 (P): ----- 0.203 ----- ----- 1.044 ----- RESID 52 (K): -3.997 0.165 ----- -0.933 1.502 0.185 RESID 53 (Y): 6.299 -0.181 ----- 0.896 -0.700 0.427 RESID 54 (Y): -1.873 -0.157 ----- 0.555 2.899 -0.030 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 50 Average Difference: -0.156 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 53 Average Difference: 0.049 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.724 ppm Count: 47 Average Difference: 0.270 +/- 1.721 ppm DATA CS_STAT_INFO CB RMS: 4.739 ppm Count: 48 Average Difference: -1.517 +/- 4.537 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 50 Average Difference: -0.097 +/- 0.468 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.354 2.190 RESID 2 (D): HA 4.698 4.698 4.575 0.123 RESID 2 (D): CB 39.907 39.907 40.529 -0.622 RESID 2 (D): H 8.843 8.843 8.196 0.647 RESID 3 (I): N 121.633 121.633 114.099 7.534 RESID 3 (I): HA 4.158 4.158 4.269 -0.111 RESID 3 (I): CA 61.110 61.110 59.618 1.492 RESID 3 (I): CB 39.038 39.038 39.554 -0.517 RESID 3 (I): H 8.356 8.356 7.490 0.866 RESID 4 (D): N 124.028 124.028 123.752 0.276 RESID 4 (D): HA 4.627 4.627 4.177 0.450 RESID 4 (D): CA 53.776 53.776 54.500 -0.724 RESID 4 (D): CB 40.216 40.216 40.760 -0.543 RESID 4 (D): H 8.460 8.460 8.445 0.015 RESID 5 (G): N 110.531 110.531 108.371 2.160 RESID 5 (G): CA 45.714 45.714 45.042 0.672 RESID 5 (G): H 8.405 8.405 7.950 0.455 RESID 6 (R): N 119.193 119.193 120.323 -1.130 RESID 6 (R): HA 4.347 4.347 4.607 -0.260 RESID 6 (R): CA 56.247 56.247 55.372 0.875 RESID 6 (R): CB 31.089 31.089 30.967 0.122 RESID 6 (R): H 8.128 8.128 8.270 -0.142 RESID 7 (K): N 120.971 120.971 120.260 0.711 RESID 7 (K): HA 4.769 4.769 4.721 0.048 RESID 7 (K): CB 33.230 33.230 32.593 0.637 RESID 7 (K): H 7.984 7.984 7.846 0.138 RESID 8 (P): HA 4.538 4.538 4.132 0.406 RESID 8 (P): CA 63.203 63.203 62.358 0.845 RESID 8 (P): CB 31.855 31.855 31.897 -0.042 RESID 9 (L): N 123.948 123.948 123.998 -0.050 RESID 9 (L): HA 4.487 4.487 4.422 0.065 RESID 9 (L): CA 53.511 53.511 52.740 0.770 RESID 9 (L): CB 46.759 46.759 43.904 2.855 RESID 9 (L): H 7.801 7.801 7.624 0.177 RESID 10 (L): N 130.176 130.176 128.497 1.679 RESID 10 (L): HA 4.554 4.554 4.769 -0.215 RESID 10 (L): CA 55.471 55.471 54.367 1.104 RESID 10 (L): CB 42.103 42.103 42.352 -0.249 RESID 10 (L): H 8.422 8.422 8.567 -0.145 RESID 11 (I): N 120.839 120.839 123.144 -2.305 RESID 11 (I): HA 4.386 4.386 4.569 -0.183 RESID 11 (I): CA 61.531 61.531 61.185 0.346 RESID 11 (I): CB 39.357 39.357 39.107 0.250 RESID 11 (I): H 8.289 8.289 8.872 -0.583 RESID 12 (G): N 106.385 106.385 107.208 -0.823 RESID 12 (G): CA 44.743 44.743 46.096 -1.353 RESID 12 (G): H 7.125 7.125 7.632 -0.507 RESID 13 (T): N 110.566 110.566 110.658 -0.092 RESID 13 (T): HA 4.676 4.676 4.949 -0.273 RESID 13 (T): CA 62.119 62.119 59.797 2.322 RESID 13 (T): CB 71.115 71.115 71.612 -0.497 RESID 13 (T): H 9.046 9.046 7.621 1.425 RESID 14 (C): N 117.216 117.216 121.370 -4.154 RESID 14 (C): HA 4.900 4.900 4.609 0.291 RESID 14 (C): CA 58.201 58.201 61.150 -2.949 RESID 14 (C): CB 44.631 44.631 25.859 18.772 RESID 14 (C): H 8.436 8.436 8.634 -0.198 RESID 15 (I): N 118.247 118.247 119.500 -1.253 RESID 15 (I): HA 3.886 3.886 3.943 -0.057 RESID 15 (I): CA 63.301 63.301 63.046 0.255 RESID 15 (I): CB 37.496 37.496 36.982 0.514 RESID 15 (I): H 7.244 7.244 7.962 -0.718 RESID 16 (E): N 119.649 119.649 117.109 2.540 RESID 16 (E): HA 3.833 3.833 4.298 -0.466 RESID 16 (E): CA 57.902 57.902 56.427 1.475 RESID 16 (E): CB 28.781 28.781 31.717 -2.936 RESID 16 (E): H 7.066 7.066 8.047 -0.981 RESID 17 (F): N 114.996 114.996 120.821 -5.825 RESID 17 (F): HA 4.564 4.564 5.062 -0.498 RESID 17 (F): CA 54.528 54.528 54.149 0.379 RESID 17 (F): CB 39.890 39.890 38.728 1.162 RESID 17 (F): H 8.148 8.148 8.202 -0.054 RESID 18 (P): HA 4.853 4.853 4.853 -0.000 RESID 18 (P): CA 62.917 62.917 62.140 0.777 RESID 18 (P): CB 31.868 31.868 33.173 -1.305 RESID 19 (T): N 114.536 114.536 112.413 2.123 RESID 19 (T): HA 3.650 3.650 3.856 -0.206 RESID 19 (T): CA 68.731 68.731 66.894 1.837 RESID 19 (T): CB 69.792 69.792 67.903 1.889 RESID 19 (T): H 8.370 8.370 8.716 -0.346 RESID 20 (E): N 120.374 120.374 120.925 -0.551 RESID 20 (E): HA 4.193 4.193 4.046 0.147 RESID 20 (E): CA 60.045 60.045 59.666 0.379 RESID 20 (E): CB 28.256 28.256 28.290 -0.034 RESID 20 (E): H 9.038 9.038 9.028 0.010 RESID 21 (K): N 122.432 122.432 120.887 1.545 RESID 21 (K): HA 4.165 4.165 4.157 0.008 RESID 21 (K): CA 59.210 59.210 58.830 0.380 RESID 21 (K): CB 33.127 33.127 32.437 0.690 RESID 21 (K): H 7.622 7.622 7.950 -0.328 RESID 22 (C): N 121.466 121.466 119.093 2.373 RESID 22 (C): HA 4.085 4.085 4.110 -0.025 RESID 22 (C): CA 58.769 58.769 62.559 -3.790 RESID 22 (C): CB 36.594 36.594 25.959 10.635 RESID 22 (C): H 9.356 9.356 8.727 0.629 RESID 23 (N): N 115.604 115.604 118.674 -3.070 RESID 23 (N): HA 4.045 4.045 4.482 -0.437 RESID 23 (N): CA 57.867 57.867 56.290 1.577 RESID 23 (N): CB 39.304 39.304 38.226 1.078 RESID 23 (N): H 7.925 7.925 8.122 -0.197 RESID 24 (K): N 116.665 116.665 120.779 -4.114 RESID 24 (K): HA 3.912 3.912 3.880 0.032 RESID 24 (K): CA 59.909 59.909 59.904 0.005 RESID 24 (K): CB 33.035 33.035 32.368 0.667 RESID 24 (K): H 7.955 7.955 7.948 0.007 RESID 25 (T): N 116.759 116.759 115.869 0.890 RESID 25 (T): HA 3.859 3.859 4.045 -0.186 RESID 25 (T): CA 67.243 67.243 66.597 0.646 RESID 25 (T): CB 68.752 68.752 68.362 0.390 RESID 25 (T): H 8.518 8.518 8.651 -0.133 RESID 26 (C): N 121.616 121.616 120.993 0.623 RESID 26 (C): HA 4.259 4.259 4.275 -0.016 RESID 26 (C): CA 57.603 57.603 61.959 -4.356 RESID 26 (C): CB 34.189 34.189 25.924 8.265 RESID 26 (C): H 8.062 8.062 7.993 0.069 RESID 27 (I): N 124.036 124.036 121.216 2.820 RESID 27 (I): HA 4.154 4.154 4.153 0.001 RESID 27 (I): CA 65.260 65.260 64.668 0.592 RESID 27 (I): CB 38.035 38.035 37.461 0.574 RESID 27 (I): H 8.313 8.313 8.588 -0.275 RESID 28 (E): N 121.780 121.780 120.592 1.188 RESID 28 (E): HA 4.194 4.194 4.199 -0.005 RESID 28 (E): CA 58.497 58.497 58.694 -0.197 RESID 28 (E): CB 27.957 27.957 29.015 -1.058 RESID 28 (E): H 8.312 8.312 8.221 0.091 RESID 29 (S): N 114.001 114.001 115.738 -1.737 RESID 29 (S): HA 4.661 4.661 4.453 0.208 RESID 29 (S): CA 58.377 58.377 58.922 -0.545 RESID 29 (S): CB 63.484 63.484 63.103 0.381 RESID 29 (S): H 7.459 7.459 7.767 -0.308 RESID 30 (N): N 112.213 112.213 117.371 -5.158 RESID 30 (N): HA 4.427 4.427 4.285 0.142 RESID 30 (N): CA 55.041 55.041 54.353 0.688 RESID 30 (N): CB 36.344 36.344 36.779 -0.435 RESID 30 (N): H 8.067 8.067 7.673 0.394 RESID 31 (F): N 116.306 116.306 115.103 1.203 RESID 31 (F): HA 4.574 4.574 4.716 -0.142 RESID 31 (F): CA 57.969 57.969 56.773 1.196 RESID 31 (F): CB 38.699 38.699 42.208 -3.509 RESID 31 (F): H 7.861 7.861 7.903 -0.042 RESID 32 (A): N 121.103 121.103 124.838 -3.735 RESID 32 (A): HA 4.191 4.191 4.317 -0.126 RESID 32 (A): CA 53.586 53.586 52.445 1.141 RESID 32 (A): CB 19.211 19.211 17.281 1.930 RESID 32 (A): H 8.403 8.403 9.015 -0.612 RESID 33 (G): N 100.820 100.820 106.981 -6.161 RESID 33 (G): CA 44.870 44.870 44.422 0.448 RESID 33 (G): H 7.258 7.258 7.893 -0.635 RESID 34 (G): N 108.312 108.312 106.018 2.294 RESID 34 (G): CA 46.437 46.437 44.580 1.857 RESID 34 (G): H 8.978 8.978 8.380 0.598 RESID 35 (K): N 119.929 119.929 115.972 3.957 RESID 35 (K): HA 4.594 4.594 4.796 -0.202 RESID 35 (K): CA 54.655 54.655 54.684 -0.029 RESID 35 (K): CB 37.284 37.284 35.294 1.990 RESID 35 (K): H 8.756 8.756 8.313 0.443 RESID 36 (C): N 119.831 119.831 119.904 -0.073 RESID 36 (C): HA 5.364 5.364 5.578 -0.214 RESID 36 (C): CA 57.218 57.218 58.437 -1.219 RESID 36 (C): CB 44.150 44.150 26.783 17.367 RESID 36 (C): H 8.553 8.553 8.386 0.167 RESID 37 (V): N 120.392 120.392 121.697 -1.305 RESID 37 (V): HA 4.764 4.764 5.005 -0.241 RESID 37 (V): CB 36.247 36.247 35.282 0.965 RESID 37 (V): H 9.587 9.587 8.626 0.961 RESID 38 (H): N 118.311 118.311 118.507 -0.196 RESID 38 (H): HA 5.040 5.040 5.406 -0.366 RESID 38 (H): CA 53.975 53.975 53.135 0.840 RESID 38 (H): CB 29.480 29.480 31.553 -2.073 RESID 38 (H): H 8.698 8.698 7.754 0.944 RESID 39 (I): N 124.114 124.114 122.170 1.944 RESID 39 (I): HA 4.302 4.302 4.163 0.139 RESID 39 (I): CA 59.840 59.840 59.545 0.295 RESID 39 (I): CB 38.709 38.709 37.225 1.484 RESID 39 (I): H 8.969 8.969 8.582 0.387 RESID 40 (G): N 115.080 115.080 117.716 -2.636 RESID 40 (G): CA 46.226 46.226 47.459 -1.233 RESID 40 (G): H 8.715 8.715 8.933 -0.218 RESID 41 (Q): N 121.798 121.798 120.035 1.763 RESID 41 (Q): HA 4.304 4.304 4.463 -0.159 RESID 41 (Q): CA 55.650 55.650 55.387 0.263 RESID 41 (Q): CB 28.480 28.480 29.058 -0.578 RESID 41 (Q): H 8.672 8.672 8.190 0.482 RESID 42 (S): N 114.462 114.462 117.443 -2.981 RESID 42 (S): HA 4.347 4.347 4.365 -0.018 RESID 42 (S): CA 58.072 58.072 59.538 -1.466 RESID 42 (S): CB 64.037 64.037 63.522 0.515 RESID 42 (S): H 7.725 7.725 8.688 -0.963 RESID 43 (L): N 124.166 124.166 119.165 5.001 RESID 43 (L): HA 3.950 3.950 3.756 0.194 RESID 43 (L): CA 55.295 55.295 55.595 -0.300 RESID 43 (L): CB 41.400 41.400 40.826 0.574 RESID 43 (L): H 8.576 8.576 7.966 0.610 RESID 44 (D): N 118.797 118.797 118.735 0.062 RESID 44 (D): HA 4.731 4.731 4.603 0.128 RESID 44 (D): CB 39.979 39.979 41.880 -1.901 RESID 44 (D): H 8.163 8.163 7.877 0.286 RESID 45 (F): N 123.595 123.595 124.470 -0.875 RESID 45 (F): HA 4.920 4.920 5.045 -0.125 RESID 45 (F): CA 57.607 57.607 57.207 0.400 RESID 45 (F): CB 40.083 40.083 39.525 0.558 RESID 45 (F): H 9.042 9.042 8.767 0.275 RESID 46 (V): N 119.357 119.357 117.743 1.614 RESID 46 (V): HA 4.693 4.693 4.843 -0.150 RESID 46 (V): CA 59.915 59.915 59.612 0.303 RESID 46 (V): CB 34.666 34.666 34.199 0.467 RESID 46 (V): H 9.555 9.555 8.789 0.766 RESID 47 (C): N 122.793 122.793 126.301 -3.508 RESID 47 (C): HA 4.830 4.830 5.376 -0.546 RESID 47 (C): CB 38.730 38.730 26.383 12.347 RESID 47 (C): H 9.044 9.044 8.791 0.253 RESID 48 (V): N 129.864 129.864 129.479 0.385 RESID 48 (V): HA 4.533 4.533 5.169 -0.636 RESID 48 (V): CA 59.817 59.817 59.860 -0.043 RESID 48 (V): CB 34.398 34.398 36.510 -2.112 RESID 48 (V): H 8.616 8.616 8.223 0.393 RESID 49 (C): N 121.329 121.329 123.492 -2.163 RESID 49 (C): HA 5.148 5.148 5.230 -0.082 RESID 49 (C): CA 50.429 50.429 57.653 -7.223 RESID 49 (C): CB 33.873 33.873 28.238 5.636 RESID 49 (C): H 8.652 8.652 8.349 0.303 RESID 50 (F): N 119.026 119.026 119.609 -0.583 RESID 50 (F): HA 4.949 4.949 4.974 -0.025 RESID 50 (F): CA 54.652 54.652 55.317 -0.665 RESID 50 (F): CB 40.593 40.593 41.646 -1.053 RESID 50 (F): H 8.472 8.472 9.284 -0.812 RESID 51 (P): HA 4.732 4.732 4.786 -0.054 RESID 51 (P): CB 33.209 33.209 33.039 0.170 RESID 52 (K): N 119.951 119.951 120.809 -0.858 RESID 52 (K): HA 3.959 3.959 4.248 -0.289 RESID 52 (K): CA 57.670 57.670 57.870 -0.200 RESID 52 (K): CB 33.225 33.225 31.321 1.904 RESID 52 (K): H 8.681 8.681 8.858 -0.177 RESID 53 (Y): N 118.889 118.889 116.839 2.050 RESID 53 (Y): HA 4.471 4.471 4.582 -0.111 RESID 53 (Y): CA 58.049 58.049 57.164 0.885 RESID 53 (Y): CB 38.268 38.268 38.260 0.008 RESID 53 (Y): H 8.215 8.215 7.986 0.229 RESID 54 (Y): N 121.087 121.087 123.261 -2.174 RESID 54 (Y): HA 4.494 4.494 4.536 -0.042 RESID 54 (Y): CA 58.101 58.101 59.029 -0.928 RESID 54 (Y): CB 39.611 39.611 39.039 0.572 RESID 54 (Y): H 7.919 7.919 7.831 0.088 N HA C CA CB H RESID 3 (I): 7.534 -0.111 ----- 1.492 -0.517 0.866 RESID 4 (D): 0.276 0.450 ----- -0.724 -0.543 0.015 RESID 5 (G): 2.160 ----- ----- 0.672 ----- 0.455 RESID 6 (R): -1.130 -0.260 ----- 0.875 0.122 -0.142 RESID 7 (K): 0.711 0.048 ----- ----- 0.637 0.138 RESID 8 (P): ----- 0.406 ----- 0.845 -0.042 ----- RESID 9 (L): -0.050 0.065 ----- 0.770 2.855 0.177 RESID 10 (L): 1.679 -0.215 ----- 1.104 -0.249 -0.145 RESID 11 (I): -2.305 -0.183 ----- 0.346 0.250 -0.583 RESID 12 (G): -0.823 ----- ----- -1.353 ----- -0.507 RESID 13 (T): -0.092 -0.273 ----- 2.322 -0.497 1.425 RESID 14 (C): -4.154 0.291 ----- -2.949 18.772 -0.198 RESID 15 (I): -1.253 -0.057 ----- 0.255 0.514 -0.718 RESID 16 (E): 2.540 -0.466 ----- 1.475 -2.936 -0.981 RESID 17 (F): -5.825 -0.498 ----- 0.379 1.162 -0.054 RESID 18 (P): ----- -0.000 ----- 0.777 -1.305 ----- RESID 19 (T): 2.123 -0.206 ----- 1.837 1.889 -0.346 RESID 20 (E): -0.551 0.147 ----- 0.379 -0.034 0.010 RESID 21 (K): 1.545 0.008 ----- 0.380 0.690 -0.328 RESID 22 (C): 2.373 -0.025 ----- -3.790 10.635 0.629 RESID 23 (N): -3.070 -0.437 ----- 1.577 1.078 -0.197 RESID 24 (K): -4.114 0.032 ----- 0.005 0.667 0.007 RESID 25 (T): 0.890 -0.186 ----- 0.646 0.390 -0.133 RESID 26 (C): 0.623 -0.016 ----- -4.356 8.265 0.069 RESID 27 (I): 2.820 0.001 ----- 0.592 0.574 -0.275 RESID 28 (E): 1.188 -0.005 ----- -0.197 -1.058 0.091 RESID 29 (S): -1.737 0.208 ----- -0.545 0.381 -0.308 RESID 30 (N): -5.158 0.142 ----- 0.688 -0.435 0.394 RESID 31 (F): 1.203 -0.142 ----- 1.196 -3.509 -0.042 RESID 32 (A): -3.735 -0.126 ----- 1.141 1.930 -0.612 RESID 33 (G): -6.161 ----- ----- 0.448 ----- -0.635 RESID 34 (G): 2.294 ----- ----- 1.857 ----- 0.598 RESID 35 (K): 3.957 -0.202 ----- -0.029 1.990 0.443 RESID 36 (C): -0.073 -0.214 ----- -1.219 17.367 0.167 RESID 37 (V): -1.305 -0.241 ----- ----- 0.965 0.961 RESID 38 (H): -0.196 -0.366 ----- 0.840 -2.073 0.944 RESID 39 (I): 1.944 0.139 ----- 0.295 1.484 0.387 RESID 40 (G): -2.636 ----- ----- -1.233 ----- -0.218 RESID 41 (Q): 1.763 -0.159 ----- 0.263 -0.578 0.482 RESID 42 (S): -2.981 -0.018 ----- -1.466 0.515 -0.963 RESID 43 (L): 5.001 0.194 ----- -0.300 0.574 0.610 RESID 44 (D): 0.062 0.128 ----- ----- -1.901 0.286 RESID 45 (F): -0.875 -0.125 ----- 0.400 0.558 0.275 RESID 46 (V): 1.614 -0.150 ----- 0.303 0.467 0.766 RESID 47 (C): -3.508 -0.546 ----- ----- 12.347 0.253 RESID 48 (V): 0.385 -0.636 ----- -0.043 -2.112 0.393 RESID 49 (C): -2.163 -0.082 ----- -7.223 5.636 0.303 RESID 50 (F): -0.583 -0.025 ----- -0.665 -1.053 -0.812 RESID 51 (P): ----- -0.054 ----- ----- 0.170 ----- RESID 52 (K): -0.858 -0.289 ----- -0.200 1.904 -0.177 RESID 53 (Y): 2.050 -0.111 ----- 0.885 0.008 0.229 RESID 54 (Y): -2.174 -0.042 ----- -0.928 0.572 0.088 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 50 Average Difference: 0.172 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 53 Average Difference: 0.085 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 47 Average Difference: 0.046 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 4.768 ppm Count: 48 Average Difference: -1.581 +/- 4.545 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 50 Average Difference: -0.075 +/- 0.516 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.485 2.059 RESID 2 (D): HA 4.698 4.698 4.543 0.155 RESID 2 (D): CB 39.907 39.907 40.932 -1.025 RESID 2 (D): H 8.843 8.843 8.357 0.486 RESID 3 (I): N 121.633 121.633 121.816 -0.183 RESID 3 (I): HA 4.158 4.158 4.061 0.097 RESID 3 (I): CA 61.110 61.110 60.656 0.454 RESID 3 (I): CB 39.038 39.038 38.156 0.882 RESID 3 (I): H 8.356 8.356 7.621 0.735 RESID 4 (D): N 124.028 124.028 126.298 -2.270 RESID 4 (D): HA 4.627 4.627 4.481 0.146 RESID 4 (D): CA 53.776 53.776 55.986 -2.211 RESID 4 (D): CB 40.216 40.216 41.502 -1.286 RESID 4 (D): H 8.460 8.460 8.622 -0.162 RESID 5 (G): N 110.531 110.531 107.077 3.454 RESID 5 (G): CA 45.714 45.714 44.945 0.769 RESID 5 (G): H 8.405 8.405 8.274 0.131 RESID 6 (R): N 119.193 119.193 120.549 -1.356 RESID 6 (R): HA 4.347 4.347 4.511 -0.164 RESID 6 (R): CA 56.247 56.247 54.292 1.955 RESID 6 (R): CB 31.089 31.089 29.715 1.374 RESID 6 (R): H 8.128 8.128 7.648 0.480 RESID 7 (K): N 120.971 120.971 119.582 1.389 RESID 7 (K): HA 4.769 4.769 4.611 0.158 RESID 7 (K): CB 33.230 33.230 32.402 0.828 RESID 7 (K): H 7.984 7.984 7.725 0.259 RESID 8 (P): HA 4.538 4.538 4.315 0.223 RESID 8 (P): CA 63.203 63.203 62.352 0.851 RESID 8 (P): CB 31.855 31.855 32.226 -0.371 RESID 9 (L): N 123.948 123.948 123.556 0.392 RESID 9 (L): HA 4.487 4.487 4.425 0.062 RESID 9 (L): CA 53.511 53.511 53.311 0.200 RESID 9 (L): CB 46.759 46.759 43.632 3.127 RESID 9 (L): H 7.801 7.801 7.993 -0.192 RESID 10 (L): N 130.176 130.176 128.455 1.721 RESID 10 (L): HA 4.554 4.554 4.738 -0.184 RESID 10 (L): CA 55.471 55.471 54.383 1.088 RESID 10 (L): CB 42.103 42.103 42.280 -0.177 RESID 10 (L): H 8.422 8.422 8.506 -0.084 RESID 11 (I): N 120.839 120.839 122.630 -1.791 RESID 11 (I): HA 4.386 4.386 4.480 -0.094 RESID 11 (I): CA 61.531 61.531 60.978 0.553 RESID 11 (I): CB 39.357 39.357 38.850 0.507 RESID 11 (I): H 8.289 8.289 8.502 -0.213 RESID 12 (G): N 106.385 106.385 106.897 -0.512 RESID 12 (G): CA 44.743 44.743 46.093 -1.350 RESID 12 (G): H 7.125 7.125 7.583 -0.458 RESID 13 (T): N 110.566 110.566 111.000 -0.434 RESID 13 (T): HA 4.676 4.676 4.994 -0.318 RESID 13 (T): CA 62.119 62.119 59.821 2.298 RESID 13 (T): CB 71.115 71.115 71.786 -0.671 RESID 13 (T): H 9.046 9.046 8.032 1.014 RESID 14 (C): N 117.216 117.216 121.019 -3.803 RESID 14 (C): HA 4.900 4.900 4.720 0.180 RESID 14 (C): CA 58.201 58.201 60.839 -2.638 RESID 14 (C): CB 44.631 44.631 25.713 18.918 RESID 14 (C): H 8.436 8.436 8.714 -0.278 RESID 15 (I): N 118.247 118.247 119.334 -1.087 RESID 15 (I): HA 3.886 3.886 3.985 -0.099 RESID 15 (I): CA 63.301 63.301 63.052 0.249 RESID 15 (I): CB 37.496 37.496 37.191 0.305 RESID 15 (I): H 7.244 7.244 7.634 -0.390 RESID 16 (E): N 119.649 119.649 118.080 1.569 RESID 16 (E): HA 3.833 3.833 4.219 -0.386 RESID 16 (E): CA 57.902 57.902 56.344 1.558 RESID 16 (E): CB 28.781 28.781 31.632 -2.851 RESID 16 (E): H 7.066 7.066 8.059 -0.993 RESID 17 (F): N 114.996 114.996 121.093 -6.097 RESID 17 (F): HA 4.564 4.564 4.993 -0.429 RESID 17 (F): CA 54.528 54.528 55.385 -0.857 RESID 17 (F): CB 39.890 39.890 39.627 0.263 RESID 17 (F): H 8.148 8.148 8.129 0.019 RESID 18 (P): HA 4.853 4.853 4.691 0.162 RESID 18 (P): CA 62.917 62.917 62.441 0.477 RESID 18 (P): CB 31.868 31.868 33.029 -1.161 RESID 19 (T): N 114.536 114.536 114.959 -0.423 RESID 19 (T): HA 3.650 3.650 3.873 -0.223 RESID 19 (T): CA 68.731 68.731 68.372 0.359 RESID 19 (T): CB 69.792 69.792 68.616 1.176 RESID 19 (T): H 8.370 8.370 8.595 -0.225 RESID 20 (E): N 120.374 120.374 120.720 -0.346 RESID 20 (E): HA 4.193 4.193 4.109 0.084 RESID 20 (E): CA 60.045 60.045 59.889 0.156 RESID 20 (E): CB 28.256 28.256 28.408 -0.152 RESID 20 (E): H 9.038 9.038 8.806 0.232 RESID 21 (K): N 122.432 122.432 120.648 1.784 RESID 21 (K): HA 4.165 4.165 4.063 0.102 RESID 21 (K): CA 59.210 59.210 59.684 -0.474 RESID 21 (K): CB 33.127 33.127 32.298 0.829 RESID 21 (K): H 7.622 7.622 8.182 -0.560 RESID 22 (C): N 121.466 121.466 120.322 1.144 RESID 22 (C): HA 4.085 4.085 4.045 0.040 RESID 22 (C): CA 58.769 58.769 62.137 -3.368 RESID 22 (C): CB 36.594 36.594 25.917 10.677 RESID 22 (C): H 9.356 9.356 8.713 0.643 RESID 23 (N): N 115.604 115.604 118.818 -3.214 RESID 23 (N): HA 4.045 4.045 4.488 -0.443 RESID 23 (N): CA 57.867 57.867 56.344 1.522 RESID 23 (N): CB 39.304 39.304 37.840 1.464 RESID 23 (N): H 7.925 7.925 8.451 -0.526 RESID 24 (K): N 116.665 116.665 121.101 -4.436 RESID 24 (K): HA 3.912 3.912 3.960 -0.048 RESID 24 (K): CA 59.909 59.909 60.025 -0.116 RESID 24 (K): CB 33.035 33.035 32.286 0.749 RESID 24 (K): H 7.955 7.955 8.622 -0.667 RESID 25 (T): N 116.759 116.759 115.615 1.144 RESID 25 (T): HA 3.859 3.859 4.058 -0.199 RESID 25 (T): CA 67.243 67.243 66.311 0.932 RESID 25 (T): CB 68.752 68.752 68.378 0.374 RESID 25 (T): H 8.518 8.518 8.700 -0.182 RESID 26 (C): N 121.616 121.616 120.392 1.224 RESID 26 (C): HA 4.259 4.259 4.162 0.097 RESID 26 (C): CA 57.603 57.603 62.048 -4.445 RESID 26 (C): CB 34.189 34.189 25.903 8.286 RESID 26 (C): H 8.062 8.062 7.410 0.652 RESID 27 (I): N 124.036 124.036 120.446 3.590 RESID 27 (I): HA 4.154 4.154 4.181 -0.027 RESID 27 (I): CA 65.260 65.260 64.519 0.741 RESID 27 (I): CB 38.035 38.035 36.979 1.056 RESID 27 (I): H 8.313 8.313 8.428 -0.115 RESID 28 (E): N 121.780 121.780 120.750 1.030 RESID 28 (E): HA 4.194 4.194 4.149 0.045 RESID 28 (E): CA 58.497 58.497 58.959 -0.462 RESID 28 (E): CB 27.957 27.957 29.162 -1.205 RESID 28 (E): H 8.312 8.312 7.816 0.496 RESID 29 (S): N 114.001 114.001 112.607 1.394 RESID 29 (S): HA 4.661 4.661 4.449 0.212 RESID 29 (S): CA 58.377 58.377 59.478 -1.101 RESID 29 (S): CB 63.484 63.484 63.278 0.206 RESID 29 (S): H 7.459 7.459 7.573 -0.114 RESID 30 (N): N 112.213 112.213 115.041 -2.828 RESID 30 (N): HA 4.427 4.427 4.578 -0.151 RESID 30 (N): CA 55.041 55.041 54.351 0.690 RESID 30 (N): CB 36.344 36.344 36.843 -0.499 RESID 30 (N): H 8.067 8.067 7.955 0.112 RESID 31 (F): N 116.306 116.306 117.794 -1.488 RESID 31 (F): HA 4.574 4.574 4.677 -0.103 RESID 31 (F): CA 57.969 57.969 56.615 1.354 RESID 31 (F): CB 38.699 38.699 41.214 -2.515 RESID 31 (F): H 7.861 7.861 8.098 -0.236 RESID 32 (A): N 121.103 121.103 123.289 -2.186 RESID 32 (A): HA 4.191 4.191 4.343 -0.152 RESID 32 (A): CA 53.586 53.586 52.662 0.924 RESID 32 (A): CB 19.211 19.211 18.006 1.206 RESID 32 (A): H 8.403 8.403 9.071 -0.668 RESID 33 (G): N 100.820 100.820 105.720 -4.900 RESID 33 (G): CA 44.870 44.870 44.411 0.459 RESID 33 (G): H 7.258 7.258 7.587 -0.329 RESID 34 (G): N 108.312 108.312 105.763 2.549 RESID 34 (G): CA 46.437 46.437 44.375 2.062 RESID 34 (G): H 8.978 8.978 8.330 0.648 RESID 35 (K): N 119.929 119.929 116.841 3.088 RESID 35 (K): HA 4.594 4.594 4.834 -0.240 RESID 35 (K): CA 54.655 54.655 54.594 0.061 RESID 35 (K): CB 37.284 37.284 35.519 1.765 RESID 35 (K): H 8.756 8.756 8.281 0.475 RESID 36 (C): N 119.831 119.831 120.013 -0.182 RESID 36 (C): HA 5.364 5.364 5.606 -0.242 RESID 36 (C): CA 57.218 57.218 58.833 -1.615 RESID 36 (C): CB 44.150 44.150 26.490 17.660 RESID 36 (C): H 8.553 8.553 8.645 -0.092 RESID 37 (V): N 120.392 120.392 122.517 -2.125 RESID 37 (V): HA 4.764 4.764 4.875 -0.111 RESID 37 (V): CB 36.247 36.247 34.679 1.568 RESID 37 (V): H 9.587 9.587 8.625 0.962 RESID 38 (H): N 118.311 118.311 118.072 0.239 RESID 38 (H): HA 5.040 5.040 5.502 -0.462 RESID 38 (H): CA 53.975 53.975 53.074 0.901 RESID 38 (H): CB 29.480 29.480 31.697 -2.217 RESID 38 (H): H 8.698 8.698 7.565 1.133 RESID 39 (I): N 124.114 124.114 121.884 2.230 RESID 39 (I): HA 4.302 4.302 4.268 0.034 RESID 39 (I): CA 59.840 59.840 60.670 -0.830 RESID 39 (I): CB 38.709 38.709 40.216 -1.507 RESID 39 (I): H 8.969 8.969 8.641 0.328 RESID 40 (G): N 115.080 115.080 117.601 -2.521 RESID 40 (G): CA 46.226 46.226 47.124 -0.898 RESID 40 (G): H 8.715 8.715 8.924 -0.209 RESID 41 (Q): N 121.798 121.798 122.282 -0.484 RESID 41 (Q): HA 4.304 4.304 4.450 -0.146 RESID 41 (Q): CA 55.650 55.650 55.628 0.022 RESID 41 (Q): CB 28.480 28.480 29.489 -1.010 RESID 41 (Q): H 8.672 8.672 8.317 0.355 RESID 42 (S): N 114.462 114.462 116.444 -1.982 RESID 42 (S): HA 4.347 4.347 4.430 -0.083 RESID 42 (S): CA 58.072 58.072 58.757 -0.685 RESID 42 (S): CB 64.037 64.037 63.480 0.557 RESID 42 (S): H 7.725 7.725 8.550 -0.825 RESID 43 (L): N 124.166 124.166 120.178 3.988 RESID 43 (L): HA 3.950 3.950 3.733 0.217 RESID 43 (L): CA 55.295 55.295 55.483 -0.188 RESID 43 (L): CB 41.400 41.400 41.374 0.026 RESID 43 (L): H 8.576 8.576 7.997 0.579 RESID 44 (D): N 118.797 118.797 118.735 0.062 RESID 44 (D): HA 4.731 4.731 4.591 0.140 RESID 44 (D): CB 39.979 39.979 41.899 -1.920 RESID 44 (D): H 8.163 8.163 7.867 0.296 RESID 45 (F): N 123.595 123.595 123.748 -0.153 RESID 45 (F): HA 4.920 4.920 5.093 -0.173 RESID 45 (F): CA 57.607 57.607 56.845 0.762 RESID 45 (F): CB 40.083 40.083 39.716 0.367 RESID 45 (F): H 9.042 9.042 8.710 0.332 RESID 46 (V): N 119.357 119.357 119.778 -0.421 RESID 46 (V): HA 4.693 4.693 4.820 -0.127 RESID 46 (V): CA 59.915 59.915 59.710 0.205 RESID 46 (V): CB 34.666 34.666 33.650 1.016 RESID 46 (V): H 9.555 9.555 8.667 0.888 RESID 47 (C): N 122.793 122.793 127.168 -4.375 RESID 47 (C): HA 4.830 4.830 5.360 -0.530 RESID 47 (C): CB 38.730 38.730 26.512 12.218 RESID 47 (C): H 9.044 9.044 8.579 0.465 RESID 48 (V): N 129.864 129.864 128.639 1.225 RESID 48 (V): HA 4.533 4.533 5.173 -0.640 RESID 48 (V): CA 59.817 59.817 58.978 0.839 RESID 48 (V): CB 34.398 34.398 36.461 -2.063 RESID 48 (V): H 8.616 8.616 8.006 0.610 RESID 49 (C): N 121.329 121.329 122.229 -0.900 RESID 49 (C): HA 5.148 5.148 5.083 0.065 RESID 49 (C): CA 50.429 50.429 57.401 -6.972 RESID 49 (C): CB 33.873 33.873 29.175 4.698 RESID 49 (C): H 8.652 8.652 7.790 0.862 RESID 50 (F): N 119.026 119.026 118.772 0.254 RESID 50 (F): HA 4.949 4.949 4.997 -0.048 RESID 50 (F): CA 54.652 54.652 55.244 -0.592 RESID 50 (F): CB 40.593 40.593 41.553 -0.961 RESID 50 (F): H 8.472 8.472 8.930 -0.458 RESID 51 (P): HA 4.732 4.732 3.642 1.090 RESID 51 (P): CB 33.209 33.209 31.765 1.444 RESID 52 (K): N 119.951 119.951 123.992 -4.041 RESID 52 (K): HA 3.959 3.959 4.305 -0.346 RESID 52 (K): CA 57.670 57.670 57.370 0.300 RESID 52 (K): CB 33.225 33.225 34.107 -0.882 RESID 52 (K): H 8.681 8.681 8.431 0.250 RESID 53 (Y): N 118.889 118.889 114.573 4.316 RESID 53 (Y): HA 4.471 4.471 4.762 -0.291 RESID 53 (Y): CA 58.049 58.049 55.248 2.801 RESID 53 (Y): CB 38.268 38.268 38.216 0.052 RESID 53 (Y): H 8.215 8.215 7.838 0.377 RESID 54 (Y): N 121.087 121.087 124.601 -3.514 RESID 54 (Y): HA 4.494 4.494 3.985 0.509 RESID 54 (Y): CA 58.101 58.101 59.156 -1.055 RESID 54 (Y): CB 39.611 39.611 36.712 2.899 RESID 54 (Y): H 7.919 7.919 7.737 0.182 N HA C CA CB H RESID 3 (I): -0.183 0.097 ----- 0.454 0.882 0.735 RESID 4 (D): -2.270 0.146 ----- -2.211 -1.286 -0.162 RESID 5 (G): 3.454 ----- ----- 0.769 ----- 0.131 RESID 6 (R): -1.356 -0.164 ----- 1.955 1.374 0.480 RESID 7 (K): 1.389 0.158 ----- ----- 0.828 0.259 RESID 8 (P): ----- 0.223 ----- 0.851 -0.371 ----- RESID 9 (L): 0.392 0.062 ----- 0.200 3.127 -0.192 RESID 10 (L): 1.721 -0.184 ----- 1.088 -0.177 -0.084 RESID 11 (I): -1.791 -0.094 ----- 0.553 0.507 -0.213 RESID 12 (G): -0.512 ----- ----- -1.350 ----- -0.458 RESID 13 (T): -0.434 -0.318 ----- 2.298 -0.671 1.014 RESID 14 (C): -3.803 0.180 ----- -2.638 18.918 -0.278 RESID 15 (I): -1.087 -0.099 ----- 0.249 0.305 -0.390 RESID 16 (E): 1.569 -0.386 ----- 1.558 -2.851 -0.993 RESID 17 (F): -6.097 -0.429 ----- -0.857 0.263 0.019 RESID 18 (P): ----- 0.162 ----- 0.477 -1.161 ----- RESID 19 (T): -0.423 -0.223 ----- 0.359 1.176 -0.225 RESID 20 (E): -0.346 0.084 ----- 0.156 -0.152 0.232 RESID 21 (K): 1.784 0.102 ----- -0.474 0.829 -0.560 RESID 22 (C): 1.144 0.040 ----- -3.368 10.677 0.643 RESID 23 (N): -3.214 -0.443 ----- 1.522 1.464 -0.526 RESID 24 (K): -4.436 -0.048 ----- -0.116 0.749 -0.667 RESID 25 (T): 1.144 -0.199 ----- 0.932 0.374 -0.182 RESID 26 (C): 1.224 0.097 ----- -4.445 8.286 0.652 RESID 27 (I): 3.590 -0.027 ----- 0.741 1.056 -0.115 RESID 28 (E): 1.030 0.045 ----- -0.462 -1.205 0.496 RESID 29 (S): 1.394 0.212 ----- -1.101 0.206 -0.114 RESID 30 (N): -2.828 -0.151 ----- 0.690 -0.499 0.112 RESID 31 (F): -1.488 -0.103 ----- 1.354 -2.515 -0.236 RESID 32 (A): -2.186 -0.152 ----- 0.924 1.206 -0.668 RESID 33 (G): -4.900 ----- ----- 0.459 ----- -0.329 RESID 34 (G): 2.549 ----- ----- 2.062 ----- 0.648 RESID 35 (K): 3.088 -0.240 ----- 0.061 1.765 0.475 RESID 36 (C): -0.182 -0.242 ----- -1.615 17.660 -0.092 RESID 37 (V): -2.125 -0.111 ----- ----- 1.568 0.962 RESID 38 (H): 0.239 -0.462 ----- 0.901 -2.217 1.133 RESID 39 (I): 2.230 0.034 ----- -0.830 -1.507 0.328 RESID 40 (G): -2.521 ----- ----- -0.898 ----- -0.209 RESID 41 (Q): -0.484 -0.146 ----- 0.022 -1.010 0.355 RESID 42 (S): -1.982 -0.083 ----- -0.685 0.557 -0.825 RESID 43 (L): 3.988 0.217 ----- -0.188 0.026 0.579 RESID 44 (D): 0.062 0.140 ----- ----- -1.920 0.296 RESID 45 (F): -0.153 -0.173 ----- 0.762 0.367 0.332 RESID 46 (V): -0.421 -0.127 ----- 0.205 1.016 0.888 RESID 47 (C): -4.375 -0.530 ----- ----- 12.218 0.465 RESID 48 (V): 1.225 -0.640 ----- 0.839 -2.063 0.610 RESID 49 (C): -0.900 0.065 ----- -6.972 4.698 0.862 RESID 50 (F): 0.254 -0.048 ----- -0.592 -0.961 -0.458 RESID 51 (P): ----- 1.090 ----- ----- 1.444 ----- RESID 52 (K): -4.041 -0.346 ----- 0.300 -0.882 0.250 RESID 53 (Y): 4.316 -0.291 ----- 2.801 0.052 0.377 RESID 54 (Y): -3.514 0.509 ----- -1.055 2.899 0.182 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 50 Average Difference: 0.364 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 53 Average Difference: 0.060 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.715 ppm Count: 47 Average Difference: 0.092 +/- 1.731 ppm DATA CS_STAT_INFO CB RMS: 4.789 ppm Count: 48 Average Difference: -1.542 +/- 4.582 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 50 Average Difference: -0.121 +/- 0.510 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 120.399 3.145 RESID 2 (D): HA 4.698 4.698 4.546 0.152 RESID 2 (D): CB 39.907 39.907 40.809 -0.902 RESID 2 (D): H 8.843 8.843 8.534 0.309 RESID 3 (I): N 121.633 121.633 115.593 6.040 RESID 3 (I): HA 4.158 4.158 3.964 0.194 RESID 3 (I): CA 61.110 61.110 60.827 0.283 RESID 3 (I): CB 39.038 39.038 38.651 0.387 RESID 3 (I): H 8.356 8.356 7.310 1.046 RESID 4 (D): N 124.028 124.028 121.571 2.457 RESID 4 (D): HA 4.627 4.627 4.351 0.276 RESID 4 (D): CA 53.776 53.776 55.273 -1.497 RESID 4 (D): CB 40.216 40.216 40.837 -0.621 RESID 4 (D): H 8.460 8.460 8.452 0.008 RESID 5 (G): N 110.531 110.531 108.277 2.254 RESID 5 (G): CA 45.714 45.714 45.270 0.444 RESID 5 (G): H 8.405 8.405 8.186 0.219 RESID 6 (R): N 119.193 119.193 118.076 1.117 RESID 6 (R): HA 4.347 4.347 4.537 -0.190 RESID 6 (R): CA 56.247 56.247 54.794 1.452 RESID 6 (R): CB 31.089 31.089 30.032 1.057 RESID 6 (R): H 8.128 8.128 8.351 -0.223 RESID 7 (K): N 120.971 120.971 119.917 1.054 RESID 7 (K): HA 4.769 4.769 4.777 -0.008 RESID 7 (K): CB 33.230 33.230 33.539 -0.309 RESID 7 (K): H 7.984 7.984 7.680 0.304 RESID 8 (P): HA 4.538 4.538 4.450 0.088 RESID 8 (P): CA 63.203 63.203 62.423 0.780 RESID 8 (P): CB 31.855 31.855 32.504 -0.649 RESID 9 (L): N 123.948 123.948 121.600 2.348 RESID 9 (L): HA 4.487 4.487 4.576 -0.089 RESID 9 (L): CA 53.511 53.511 53.516 -0.005 RESID 9 (L): CB 46.759 46.759 44.542 2.217 RESID 9 (L): H 7.801 7.801 7.793 0.008 RESID 10 (L): N 130.176 130.176 128.131 2.045 RESID 10 (L): HA 4.554 4.554 4.726 -0.172 RESID 10 (L): CA 55.471 55.471 54.798 0.673 RESID 10 (L): CB 42.103 42.103 43.252 -1.149 RESID 10 (L): H 8.422 8.422 8.592 -0.170 RESID 11 (I): N 120.839 120.839 121.272 -0.433 RESID 11 (I): HA 4.386 4.386 4.601 -0.215 RESID 11 (I): CA 61.531 61.531 60.687 0.844 RESID 11 (I): CB 39.357 39.357 38.956 0.401 RESID 11 (I): H 8.289 8.289 8.462 -0.173 RESID 12 (G): N 106.385 106.385 107.493 -1.108 RESID 12 (G): CA 44.743 44.743 45.923 -1.180 RESID 12 (G): H 7.125 7.125 7.486 -0.361 RESID 13 (T): N 110.566 110.566 112.428 -1.862 RESID 13 (T): HA 4.676 4.676 4.829 -0.153 RESID 13 (T): CA 62.119 62.119 60.433 1.686 RESID 13 (T): CB 71.115 71.115 70.936 0.179 RESID 13 (T): H 9.046 9.046 8.258 0.788 RESID 14 (C): N 117.216 117.216 121.381 -4.165 RESID 14 (C): HA 4.900 4.900 4.570 0.330 RESID 14 (C): CA 58.201 58.201 59.378 -1.177 RESID 14 (C): CB 44.631 44.631 25.310 19.321 RESID 14 (C): H 8.436 8.436 8.564 -0.128 RESID 15 (I): N 118.247 118.247 120.384 -2.137 RESID 15 (I): HA 3.886 3.886 3.896 -0.010 RESID 15 (I): CA 63.301 63.301 63.791 -0.490 RESID 15 (I): CB 37.496 37.496 38.335 -0.839 RESID 15 (I): H 7.244 7.244 7.817 -0.573 RESID 16 (E): N 119.649 119.649 118.670 0.979 RESID 16 (E): HA 3.833 3.833 4.063 -0.230 RESID 16 (E): CA 57.902 57.902 57.464 0.438 RESID 16 (E): CB 28.781 28.781 30.158 -1.377 RESID 16 (E): H 7.066 7.066 7.689 -0.623 RESID 17 (F): N 114.996 114.996 120.297 -5.301 RESID 17 (F): HA 4.564 4.564 4.957 -0.393 RESID 17 (F): CA 54.528 54.528 55.155 -0.627 RESID 17 (F): CB 39.890 39.890 39.385 0.505 RESID 17 (F): H 8.148 8.148 7.514 0.634 RESID 18 (P): HA 4.853 4.853 4.481 0.372 RESID 18 (P): CA 62.917 62.917 63.311 -0.394 RESID 18 (P): CB 31.868 31.868 32.285 -0.417 RESID 19 (T): N 114.536 114.536 113.352 1.184 RESID 19 (T): HA 3.650 3.650 3.883 -0.233 RESID 19 (T): CA 68.731 68.731 66.620 2.111 RESID 19 (T): CB 69.792 69.792 68.339 1.453 RESID 19 (T): H 8.370 8.370 8.642 -0.272 RESID 20 (E): N 120.374 120.374 120.443 -0.069 RESID 20 (E): HA 4.193 4.193 4.144 0.049 RESID 20 (E): CA 60.045 60.045 59.811 0.234 RESID 20 (E): CB 28.256 28.256 28.591 -0.335 RESID 20 (E): H 9.038 9.038 8.973 0.065 RESID 21 (K): N 122.432 122.432 121.142 1.290 RESID 21 (K): HA 4.165 4.165 4.087 0.078 RESID 21 (K): CA 59.210 59.210 59.811 -0.601 RESID 21 (K): CB 33.127 33.127 32.257 0.870 RESID 21 (K): H 7.622 7.622 8.110 -0.488 RESID 22 (C): N 121.466 121.466 119.534 1.932 RESID 22 (C): HA 4.085 4.085 3.941 0.144 RESID 22 (C): CA 58.769 58.769 63.323 -4.554 RESID 22 (C): CB 36.594 36.594 26.337 10.257 RESID 22 (C): H 9.356 9.356 8.840 0.516 RESID 23 (N): N 115.604 115.604 118.378 -2.774 RESID 23 (N): HA 4.045 4.045 4.453 -0.408 RESID 23 (N): CA 57.867 57.867 56.406 1.461 RESID 23 (N): CB 39.304 39.304 37.812 1.492 RESID 23 (N): H 7.925 7.925 8.061 -0.136 RESID 24 (K): N 116.665 116.665 121.195 -4.530 RESID 24 (K): HA 3.912 3.912 3.971 -0.059 RESID 24 (K): CA 59.909 59.909 59.815 0.094 RESID 24 (K): CB 33.035 33.035 32.210 0.825 RESID 24 (K): H 7.955 7.955 8.607 -0.652 RESID 25 (T): N 116.759 116.759 116.035 0.724 RESID 25 (T): HA 3.859 3.859 4.213 -0.354 RESID 25 (T): CA 67.243 67.243 66.756 0.487 RESID 25 (T): CB 68.752 68.752 68.406 0.346 RESID 25 (T): H 8.518 8.518 8.424 0.094 RESID 26 (C): N 121.616 121.616 120.820 0.796 RESID 26 (C): HA 4.259 4.259 4.261 -0.002 RESID 26 (C): CA 57.603 57.603 61.164 -3.561 RESID 26 (C): CB 34.189 34.189 26.013 8.176 RESID 26 (C): H 8.062 8.062 7.478 0.584 RESID 27 (I): N 124.036 124.036 121.020 3.016 RESID 27 (I): HA 4.154 4.154 4.014 0.140 RESID 27 (I): CA 65.260 65.260 65.050 0.210 RESID 27 (I): CB 38.035 38.035 37.502 0.533 RESID 27 (I): H 8.313 8.313 8.501 -0.188 RESID 28 (E): N 121.780 121.780 119.681 2.099 RESID 28 (E): HA 4.194 4.194 4.095 0.099 RESID 28 (E): CA 58.497 58.497 58.737 -0.240 RESID 28 (E): CB 27.957 27.957 29.028 -1.071 RESID 28 (E): H 8.312 8.312 8.491 -0.179 RESID 29 (S): N 114.001 114.001 114.002 -0.001 RESID 29 (S): HA 4.661 4.661 4.425 0.236 RESID 29 (S): CA 58.377 58.377 59.861 -1.484 RESID 29 (S): CB 63.484 63.484 63.341 0.143 RESID 29 (S): H 7.459 7.459 7.783 -0.324 RESID 30 (N): N 112.213 112.213 116.195 -3.982 RESID 30 (N): HA 4.427 4.427 4.479 -0.052 RESID 30 (N): CA 55.041 55.041 54.909 0.132 RESID 30 (N): CB 36.344 36.344 37.268 -0.924 RESID 30 (N): H 8.067 8.067 7.750 0.317 RESID 31 (F): N 116.306 116.306 117.886 -1.580 RESID 31 (F): HA 4.574 4.574 4.572 0.002 RESID 31 (F): CA 57.969 57.969 57.291 0.678 RESID 31 (F): CB 38.699 38.699 39.967 -1.268 RESID 31 (F): H 7.861 7.861 8.175 -0.314 RESID 32 (A): N 121.103 121.103 122.868 -1.765 RESID 32 (A): HA 4.191 4.191 4.270 -0.079 RESID 32 (A): CA 53.586 53.586 53.508 0.078 RESID 32 (A): CB 19.211 19.211 19.495 -0.284 RESID 32 (A): H 8.403 8.403 8.864 -0.461 RESID 33 (G): N 100.820 100.820 104.957 -4.137 RESID 33 (G): CA 44.870 44.870 44.671 0.199 RESID 33 (G): H 7.258 7.258 7.671 -0.413 RESID 34 (G): N 108.312 108.312 105.635 2.677 RESID 34 (G): CA 46.437 46.437 44.042 2.395 RESID 34 (G): H 8.978 8.978 8.381 0.597 RESID 35 (K): N 119.929 119.929 118.709 1.220 RESID 35 (K): HA 4.594 4.594 4.852 -0.258 RESID 35 (K): CA 54.655 54.655 54.734 -0.079 RESID 35 (K): CB 37.284 37.284 35.586 1.698 RESID 35 (K): H 8.756 8.756 8.167 0.589 RESID 36 (C): N 119.831 119.831 120.636 -0.805 RESID 36 (C): HA 5.364 5.364 5.571 -0.207 RESID 36 (C): CA 57.218 57.218 58.010 -0.792 RESID 36 (C): CB 44.150 44.150 25.983 18.167 RESID 36 (C): H 8.553 8.553 8.673 -0.120 RESID 37 (V): N 120.392 120.392 120.789 -0.397 RESID 37 (V): HA 4.764 4.764 4.772 -0.008 RESID 37 (V): CB 36.247 36.247 34.824 1.423 RESID 37 (V): H 9.587 9.587 8.779 0.808 RESID 38 (H): N 118.311 118.311 118.479 -0.168 RESID 38 (H): HA 5.040 5.040 5.462 -0.422 RESID 38 (H): CA 53.975 53.975 54.708 -0.733 RESID 38 (H): CB 29.480 29.480 32.381 -2.901 RESID 38 (H): H 8.698 8.698 8.217 0.481 RESID 39 (I): N 124.114 124.114 121.348 2.766 RESID 39 (I): HA 4.302 4.302 4.232 0.070 RESID 39 (I): CA 59.840 59.840 61.027 -1.187 RESID 39 (I): CB 38.709 38.709 39.905 -1.196 RESID 39 (I): H 8.969 8.969 8.760 0.209 RESID 40 (G): N 115.080 115.080 114.905 0.175 RESID 40 (G): CA 46.226 46.226 45.357 0.869 RESID 40 (G): H 8.715 8.715 8.711 0.004 RESID 41 (Q): N 121.798 121.798 115.411 6.387 RESID 41 (Q): HA 4.304 4.304 3.936 0.368 RESID 41 (Q): CA 55.650 55.650 56.491 -0.841 RESID 41 (Q): CB 28.480 28.480 26.916 1.564 RESID 41 (Q): H 8.672 8.672 8.544 0.128 RESID 42 (S): N 114.462 114.462 114.530 -0.068 RESID 42 (S): HA 4.347 4.347 4.259 0.088 RESID 42 (S): CA 58.072 58.072 59.495 -1.423 RESID 42 (S): CB 64.037 64.037 63.764 0.273 RESID 42 (S): H 7.725 7.725 7.878 -0.153 RESID 43 (L): N 124.166 124.166 120.496 3.670 RESID 43 (L): HA 3.950 3.950 3.377 0.573 RESID 43 (L): CA 55.295 55.295 55.304 -0.009 RESID 43 (L): CB 41.400 41.400 41.291 0.109 RESID 43 (L): H 8.576 8.576 7.810 0.766 RESID 44 (D): N 118.797 118.797 117.987 0.810 RESID 44 (D): HA 4.731 4.731 4.825 -0.094 RESID 44 (D): CB 39.979 39.979 43.361 -3.382 RESID 44 (D): H 8.163 8.163 7.779 0.384 RESID 45 (F): N 123.595 123.595 121.406 2.189 RESID 45 (F): HA 4.920 4.920 4.622 0.298 RESID 45 (F): CA 57.607 57.607 56.944 0.663 RESID 45 (F): CB 40.083 40.083 39.580 0.503 RESID 45 (F): H 9.042 9.042 8.717 0.325 RESID 46 (V): N 119.357 119.357 117.538 1.819 RESID 46 (V): HA 4.693 4.693 4.743 -0.050 RESID 46 (V): CA 59.915 59.915 59.813 0.102 RESID 46 (V): CB 34.666 34.666 34.981 -0.315 RESID 46 (V): H 9.555 9.555 8.674 0.881 RESID 47 (C): N 122.793 122.793 125.157 -2.364 RESID 47 (C): HA 4.830 4.830 5.417 -0.587 RESID 47 (C): CB 38.730 38.730 26.949 11.781 RESID 47 (C): H 9.044 9.044 8.687 0.357 RESID 48 (V): N 129.864 129.864 126.360 3.504 RESID 48 (V): HA 4.533 4.533 4.869 -0.336 RESID 48 (V): CA 59.817 59.817 59.481 0.336 RESID 48 (V): CB 34.398 34.398 36.282 -1.884 RESID 48 (V): H 8.616 8.616 8.122 0.494 RESID 49 (C): N 121.329 121.329 123.670 -2.341 RESID 49 (C): HA 5.148 5.148 5.097 0.051 RESID 49 (C): CA 50.429 50.429 56.587 -6.158 RESID 49 (C): CB 33.873 33.873 28.686 5.187 RESID 49 (C): H 8.652 8.652 8.347 0.305 RESID 50 (F): N 119.026 119.026 121.203 -2.177 RESID 50 (F): HA 4.949 4.949 5.082 -0.133 RESID 50 (F): CA 54.652 54.652 55.216 -0.564 RESID 50 (F): CB 40.593 40.593 42.018 -1.425 RESID 50 (F): H 8.472 8.472 8.613 -0.141 RESID 51 (P): HA 4.732 4.732 4.254 0.478 RESID 51 (P): CB 33.209 33.209 33.049 0.160 RESID 52 (K): N 119.951 119.951 119.984 -0.033 RESID 52 (K): HA 3.959 3.959 4.132 -0.173 RESID 52 (K): CA 57.670 57.670 57.934 -0.264 RESID 52 (K): CB 33.225 33.225 31.884 1.341 RESID 52 (K): H 8.681 8.681 8.549 0.132 RESID 53 (Y): N 118.889 118.889 117.216 1.673 RESID 53 (Y): HA 4.471 4.471 4.597 -0.126 RESID 53 (Y): CA 58.049 58.049 56.520 1.530 RESID 53 (Y): CB 38.268 38.268 37.459 0.809 RESID 53 (Y): H 8.215 8.215 7.864 0.351 RESID 54 (Y): N 121.087 121.087 122.307 -1.220 RESID 54 (Y): HA 4.494 4.494 4.546 -0.052 RESID 54 (Y): CA 58.101 58.101 59.190 -1.089 RESID 54 (Y): CB 39.611 39.611 38.834 0.777 RESID 54 (Y): H 7.919 7.919 7.649 0.270 N HA C CA CB H RESID 3 (I): 6.040 0.194 ----- 0.283 0.387 1.046 RESID 4 (D): 2.457 0.276 ----- -1.497 -0.621 0.008 RESID 5 (G): 2.254 ----- ----- 0.444 ----- 0.219 RESID 6 (R): 1.117 -0.190 ----- 1.452 1.057 -0.223 RESID 7 (K): 1.054 -0.008 ----- ----- -0.309 0.304 RESID 8 (P): ----- 0.088 ----- 0.780 -0.649 ----- RESID 9 (L): 2.348 -0.089 ----- -0.005 2.217 0.008 RESID 10 (L): 2.045 -0.172 ----- 0.673 -1.149 -0.170 RESID 11 (I): -0.433 -0.215 ----- 0.844 0.401 -0.173 RESID 12 (G): -1.108 ----- ----- -1.180 ----- -0.361 RESID 13 (T): -1.862 -0.153 ----- 1.686 0.179 0.788 RESID 14 (C): -4.165 0.330 ----- -1.177 19.321 -0.128 RESID 15 (I): -2.137 -0.010 ----- -0.490 -0.839 -0.573 RESID 16 (E): 0.979 -0.230 ----- 0.438 -1.377 -0.623 RESID 17 (F): -5.301 -0.393 ----- -0.627 0.505 0.634 RESID 18 (P): ----- 0.372 ----- -0.394 -0.417 ----- RESID 19 (T): 1.184 -0.233 ----- 2.111 1.453 -0.272 RESID 20 (E): -0.069 0.049 ----- 0.234 -0.335 0.065 RESID 21 (K): 1.290 0.078 ----- -0.601 0.870 -0.488 RESID 22 (C): 1.932 0.144 ----- -4.554 10.257 0.516 RESID 23 (N): -2.774 -0.408 ----- 1.461 1.492 -0.136 RESID 24 (K): -4.530 -0.059 ----- 0.094 0.825 -0.652 RESID 25 (T): 0.724 -0.354 ----- 0.487 0.346 0.094 RESID 26 (C): 0.796 -0.002 ----- -3.561 8.176 0.584 RESID 27 (I): 3.016 0.140 ----- 0.210 0.533 -0.188 RESID 28 (E): 2.099 0.099 ----- -0.240 -1.071 -0.179 RESID 29 (S): -0.001 0.236 ----- -1.484 0.143 -0.324 RESID 30 (N): -3.982 -0.052 ----- 0.132 -0.924 0.317 RESID 31 (F): -1.580 0.002 ----- 0.678 -1.268 -0.314 RESID 32 (A): -1.765 -0.079 ----- 0.078 -0.284 -0.461 RESID 33 (G): -4.137 ----- ----- 0.199 ----- -0.413 RESID 34 (G): 2.677 ----- ----- 2.395 ----- 0.597 RESID 35 (K): 1.220 -0.258 ----- -0.079 1.698 0.589 RESID 36 (C): -0.805 -0.207 ----- -0.792 18.167 -0.120 RESID 37 (V): -0.397 -0.008 ----- ----- 1.423 0.808 RESID 38 (H): -0.168 -0.422 ----- -0.733 -2.901 0.481 RESID 39 (I): 2.766 0.070 ----- -1.187 -1.196 0.209 RESID 40 (G): 0.175 ----- ----- 0.869 ----- 0.004 RESID 41 (Q): 6.387 0.368 ----- -0.841 1.564 0.128 RESID 42 (S): -0.068 0.088 ----- -1.423 0.273 -0.153 RESID 43 (L): 3.670 0.573 ----- -0.009 0.109 0.766 RESID 44 (D): 0.810 -0.094 ----- ----- -3.382 0.384 RESID 45 (F): 2.189 0.298 ----- 0.663 0.503 0.325 RESID 46 (V): 1.819 -0.050 ----- 0.102 -0.315 0.881 RESID 47 (C): -2.364 -0.587 ----- ----- 11.781 0.357 RESID 48 (V): 3.504 -0.336 ----- 0.336 -1.884 0.494 RESID 49 (C): -2.341 0.051 ----- -6.158 5.187 0.305 RESID 50 (F): -2.177 -0.133 ----- -0.564 -1.425 -0.141 RESID 51 (P): ----- 0.478 ----- ----- 0.160 ----- RESID 52 (K): -0.033 -0.173 ----- -0.264 1.341 0.132 RESID 53 (Y): 1.673 -0.126 ----- 1.530 0.809 0.351 RESID 54 (Y): -1.220 -0.052 ----- -1.089 0.777 0.270 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 50 Average Difference: -0.319 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 53 Average Difference: 0.032 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 47 Average Difference: 0.229 +/- 1.534 ppm DATA CS_STAT_INFO CB RMS: 4.790 ppm Count: 48 Average Difference: -1.473 +/- 4.606 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 50 Average Difference: -0.118 +/- 0.423 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.968 1.576 RESID 2 (D): HA 4.698 4.698 4.547 0.151 RESID 2 (D): CB 39.907 39.907 41.223 -1.316 RESID 2 (D): H 8.843 8.843 8.459 0.384 RESID 3 (I): N 121.633 121.633 121.066 0.567 RESID 3 (I): HA 4.158 4.158 4.061 0.097 RESID 3 (I): CA 61.110 61.110 61.188 -0.078 RESID 3 (I): CB 39.038 39.038 38.187 0.851 RESID 3 (I): H 8.356 8.356 7.562 0.794 RESID 4 (D): N 124.028 124.028 128.434 -4.406 RESID 4 (D): HA 4.627 4.627 4.463 0.164 RESID 4 (D): CA 53.776 53.776 54.980 -1.204 RESID 4 (D): CB 40.216 40.216 41.378 -1.162 RESID 4 (D): H 8.460 8.460 8.578 -0.118 RESID 5 (G): N 110.531 110.531 108.516 2.015 RESID 5 (G): CA 45.714 45.714 45.818 -0.104 RESID 5 (G): H 8.405 8.405 8.154 0.251 RESID 6 (R): N 119.193 119.193 119.395 -0.202 RESID 6 (R): HA 4.347 4.347 4.464 -0.117 RESID 6 (R): CA 56.247 56.247 54.287 1.960 RESID 6 (R): CB 31.089 31.089 30.111 0.978 RESID 6 (R): H 8.128 8.128 8.343 -0.215 RESID 7 (K): N 120.971 120.971 119.864 1.107 RESID 7 (K): HA 4.769 4.769 4.805 -0.036 RESID 7 (K): CB 33.230 33.230 32.188 1.042 RESID 7 (K): H 7.984 7.984 7.683 0.301 RESID 8 (P): HA 4.538 4.538 4.380 0.158 RESID 8 (P): CA 63.203 63.203 62.602 0.601 RESID 8 (P): CB 31.855 31.855 32.189 -0.334 RESID 9 (L): N 123.948 123.948 123.419 0.529 RESID 9 (L): HA 4.487 4.487 4.560 -0.073 RESID 9 (L): CA 53.511 53.511 53.494 0.017 RESID 9 (L): CB 46.759 46.759 44.553 2.206 RESID 9 (L): H 7.801 7.801 8.014 -0.213 RESID 10 (L): N 130.176 130.176 128.234 1.942 RESID 10 (L): HA 4.554 4.554 4.881 -0.327 RESID 10 (L): CA 55.471 55.471 54.622 0.849 RESID 10 (L): CB 42.103 42.103 42.916 -0.812 RESID 10 (L): H 8.422 8.422 8.589 -0.167 RESID 11 (I): N 120.839 120.839 122.010 -1.171 RESID 11 (I): HA 4.386 4.386 4.465 -0.079 RESID 11 (I): CA 61.531 61.531 60.871 0.660 RESID 11 (I): CB 39.357 39.357 38.800 0.557 RESID 11 (I): H 8.289 8.289 8.718 -0.429 RESID 12 (G): N 106.385 106.385 106.788 -0.403 RESID 12 (G): CA 44.743 44.743 45.203 -0.460 RESID 12 (G): H 7.125 7.125 7.349 -0.224 RESID 13 (T): N 110.566 110.566 110.298 0.268 RESID 13 (T): HA 4.676 4.676 4.894 -0.218 RESID 13 (T): CA 62.119 62.119 59.560 2.559 RESID 13 (T): CB 71.115 71.115 71.692 -0.577 RESID 13 (T): H 9.046 9.046 7.905 1.141 RESID 14 (C): N 117.216 117.216 121.874 -4.658 RESID 14 (C): HA 4.900 4.900 4.749 0.151 RESID 14 (C): CA 58.201 58.201 60.901 -2.700 RESID 14 (C): CB 44.631 44.631 25.544 19.087 RESID 14 (C): H 8.436 8.436 8.861 -0.424 RESID 15 (I): N 118.247 118.247 119.627 -1.380 RESID 15 (I): HA 3.886 3.886 3.945 -0.059 RESID 15 (I): CA 63.301 63.301 63.576 -0.275 RESID 15 (I): CB 37.496 37.496 38.221 -0.725 RESID 15 (I): H 7.244 7.244 7.614 -0.370 RESID 16 (E): N 119.649 119.649 117.737 1.912 RESID 16 (E): HA 3.833 3.833 4.438 -0.605 RESID 16 (E): CA 57.902 57.902 56.777 1.125 RESID 16 (E): CB 28.781 28.781 31.624 -2.843 RESID 16 (E): H 7.066 7.066 8.235 -1.169 RESID 17 (F): N 114.996 114.996 122.668 -7.672 RESID 17 (F): HA 4.564 4.564 5.013 -0.449 RESID 17 (F): CA 54.528 54.528 55.526 -0.998 RESID 17 (F): CB 39.890 39.890 39.180 0.710 RESID 17 (F): H 8.148 8.148 8.630 -0.482 RESID 18 (P): HA 4.853 4.853 4.589 0.264 RESID 18 (P): CA 62.917 62.917 62.841 0.076 RESID 18 (P): CB 31.868 31.868 32.732 -0.864 RESID 19 (T): N 114.536 114.536 113.790 0.746 RESID 19 (T): HA 3.650 3.650 3.932 -0.282 RESID 19 (T): CA 68.731 68.731 67.999 0.732 RESID 19 (T): CB 69.792 69.792 68.523 1.269 RESID 19 (T): H 8.370 8.370 8.576 -0.206 RESID 20 (E): N 120.374 120.374 120.522 -0.148 RESID 20 (E): HA 4.193 4.193 4.033 0.160 RESID 20 (E): CA 60.045 60.045 59.638 0.407 RESID 20 (E): CB 28.256 28.256 28.947 -0.691 RESID 20 (E): H 9.038 9.038 8.689 0.349 RESID 21 (K): N 122.432 122.432 119.923 2.509 RESID 21 (K): HA 4.165 4.165 4.043 0.122 RESID 21 (K): CA 59.210 59.210 58.720 0.490 RESID 21 (K): CB 33.127 33.127 32.182 0.945 RESID 21 (K): H 7.622 7.622 7.998 -0.376 RESID 22 (C): N 121.466 121.466 119.139 2.327 RESID 22 (C): HA 4.085 4.085 4.323 -0.238 RESID 22 (C): CA 58.769 58.769 62.486 -3.716 RESID 22 (C): CB 36.594 36.594 26.056 10.538 RESID 22 (C): H 9.356 9.356 8.570 0.786 RESID 23 (N): N 115.604 115.604 118.818 -3.214 RESID 23 (N): HA 4.045 4.045 4.504 -0.459 RESID 23 (N): CA 57.867 57.867 56.308 1.559 RESID 23 (N): CB 39.304 39.304 38.256 1.048 RESID 23 (N): H 7.925 7.925 8.045 -0.120 RESID 24 (K): N 116.665 116.665 120.706 -4.041 RESID 24 (K): HA 3.912 3.912 3.919 -0.007 RESID 24 (K): CA 59.909 59.909 59.986 -0.077 RESID 24 (K): CB 33.035 33.035 32.251 0.784 RESID 24 (K): H 7.955 7.955 8.047 -0.092 RESID 25 (T): N 116.759 116.759 115.695 1.064 RESID 25 (T): HA 3.859 3.859 4.113 -0.254 RESID 25 (T): CA 67.243 67.243 66.759 0.484 RESID 25 (T): CB 68.752 68.752 68.537 0.215 RESID 25 (T): H 8.518 8.518 8.690 -0.172 RESID 26 (C): N 121.616 121.616 120.973 0.643 RESID 26 (C): HA 4.259 4.259 4.264 -0.005 RESID 26 (C): CA 57.603 57.603 61.452 -3.849 RESID 26 (C): CB 34.189 34.189 26.014 8.175 RESID 26 (C): H 8.062 8.062 7.843 0.219 RESID 27 (I): N 124.036 124.036 120.639 3.397 RESID 27 (I): HA 4.154 4.154 4.083 0.071 RESID 27 (I): CA 65.260 65.260 64.876 0.384 RESID 27 (I): CB 38.035 38.035 37.123 0.912 RESID 27 (I): H 8.313 8.313 8.520 -0.207 RESID 28 (E): N 121.780 121.780 120.294 1.486 RESID 28 (E): HA 4.194 4.194 4.133 0.061 RESID 28 (E): CA 58.497 58.497 58.981 -0.484 RESID 28 (E): CB 27.957 27.957 29.131 -1.174 RESID 28 (E): H 8.312 8.312 8.298 0.014 RESID 29 (S): N 114.001 114.001 113.482 0.519 RESID 29 (S): HA 4.661 4.661 4.362 0.299 RESID 29 (S): CA 58.377 58.377 59.881 -1.504 RESID 29 (S): CB 63.484 63.484 63.193 0.291 RESID 29 (S): H 7.459 7.459 7.792 -0.333 RESID 30 (N): N 112.213 112.213 116.146 -3.933 RESID 30 (N): HA 4.427 4.427 4.469 -0.042 RESID 30 (N): CA 55.041 55.041 54.725 0.316 RESID 30 (N): CB 36.344 36.344 37.025 -0.681 RESID 30 (N): H 8.067 8.067 7.838 0.229 RESID 31 (F): N 116.306 116.306 117.260 -0.954 RESID 31 (F): HA 4.574 4.574 4.573 0.001 RESID 31 (F): CA 57.969 57.969 57.392 0.577 RESID 31 (F): CB 38.699 38.699 39.847 -1.148 RESID 31 (F): H 7.861 7.861 7.953 -0.092 RESID 32 (A): N 121.103 121.103 122.524 -1.421 RESID 32 (A): HA 4.191 4.191 4.250 -0.059 RESID 32 (A): CA 53.586 53.586 53.806 -0.220 RESID 32 (A): CB 19.211 19.211 19.475 -0.264 RESID 32 (A): H 8.403 8.403 9.062 -0.659 RESID 33 (G): N 100.820 100.820 103.544 -2.724 RESID 33 (G): CA 44.870 44.870 45.213 -0.343 RESID 33 (G): H 7.258 7.258 7.631 -0.373 RESID 34 (G): N 108.312 108.312 105.517 2.795 RESID 34 (G): CA 46.437 46.437 44.325 2.112 RESID 34 (G): H 8.978 8.978 8.398 0.580 RESID 35 (K): N 119.929 119.929 116.787 3.142 RESID 35 (K): HA 4.594 4.594 4.872 -0.278 RESID 35 (K): CA 54.655 54.655 54.723 -0.068 RESID 35 (K): CB 37.284 37.284 35.431 1.853 RESID 35 (K): H 8.756 8.756 8.018 0.738 RESID 36 (C): N 119.831 119.831 120.327 -0.496 RESID 36 (C): HA 5.364 5.364 5.612 -0.248 RESID 36 (C): CA 57.218 57.218 58.918 -1.700 RESID 36 (C): CB 44.150 44.150 26.419 17.731 RESID 36 (C): H 8.553 8.553 8.683 -0.130 RESID 37 (V): N 120.392 120.392 122.560 -2.168 RESID 37 (V): HA 4.764 4.764 4.970 -0.206 RESID 37 (V): CB 36.247 36.247 34.708 1.539 RESID 37 (V): H 9.587 9.587 8.686 0.901 RESID 38 (H): N 118.311 118.311 118.000 0.311 RESID 38 (H): HA 5.040 5.040 5.438 -0.398 RESID 38 (H): CA 53.975 53.975 52.843 1.132 RESID 38 (H): CB 29.480 29.480 31.900 -2.420 RESID 38 (H): H 8.698 8.698 7.723 0.975 RESID 39 (I): N 124.114 124.114 122.220 1.894 RESID 39 (I): HA 4.302 4.302 4.162 0.140 RESID 39 (I): CA 59.840 59.840 59.537 0.303 RESID 39 (I): CB 38.709 38.709 37.155 1.554 RESID 39 (I): H 8.969 8.969 8.656 0.313 RESID 40 (G): N 115.080 115.080 117.887 -2.807 RESID 40 (G): CA 46.226 46.226 47.432 -1.206 RESID 40 (G): H 8.715 8.715 8.946 -0.231 RESID 41 (Q): N 121.798 121.798 121.101 0.697 RESID 41 (Q): HA 4.304 4.304 4.523 -0.219 RESID 41 (Q): CA 55.650 55.650 55.494 0.156 RESID 41 (Q): CB 28.480 28.480 29.283 -0.803 RESID 41 (Q): H 8.672 8.672 8.089 0.583 RESID 42 (S): N 114.462 114.462 116.951 -2.489 RESID 42 (S): HA 4.347 4.347 4.424 -0.077 RESID 42 (S): CA 58.072 58.072 59.285 -1.213 RESID 42 (S): CB 64.037 64.037 63.507 0.531 RESID 42 (S): H 7.725 7.725 8.854 -1.129 RESID 43 (L): N 124.166 124.166 114.435 9.731 RESID 43 (L): HA 3.950 3.950 3.731 0.219 RESID 43 (L): CA 55.295 55.295 55.638 -0.343 RESID 43 (L): CB 41.400 41.400 39.800 1.600 RESID 43 (L): H 8.576 8.576 7.811 0.765 RESID 44 (D): N 118.797 118.797 119.547 -0.750 RESID 44 (D): HA 4.731 4.731 4.717 0.014 RESID 44 (D): CB 39.979 39.979 42.637 -2.658 RESID 44 (D): H 8.163 8.163 7.770 0.393 RESID 45 (F): N 123.595 123.595 124.059 -0.464 RESID 45 (F): HA 4.920 4.920 5.078 -0.158 RESID 45 (F): CA 57.607 57.607 57.401 0.206 RESID 45 (F): CB 40.083 40.083 39.708 0.375 RESID 45 (F): H 9.042 9.042 8.840 0.202 RESID 46 (V): N 119.357 119.357 119.686 -0.329 RESID 46 (V): HA 4.693 4.693 4.773 -0.080 RESID 46 (V): CA 59.915 59.915 59.664 0.251 RESID 46 (V): CB 34.666 34.666 34.142 0.524 RESID 46 (V): H 9.555 9.555 8.770 0.785 RESID 47 (C): N 122.793 122.793 125.268 -2.475 RESID 47 (C): HA 4.830 4.830 5.486 -0.656 RESID 47 (C): CB 38.730 38.730 26.813 11.917 RESID 47 (C): H 9.044 9.044 8.556 0.488 RESID 48 (V): N 129.864 129.864 129.001 0.863 RESID 48 (V): HA 4.533 4.533 5.061 -0.528 RESID 48 (V): CA 59.817 59.817 59.973 -0.156 RESID 48 (V): CB 34.398 34.398 36.398 -2.000 RESID 48 (V): H 8.616 8.616 8.039 0.577 RESID 49 (C): N 121.329 121.329 124.269 -2.940 RESID 49 (C): HA 5.148 5.148 5.167 -0.019 RESID 49 (C): CA 50.429 50.429 56.648 -6.218 RESID 49 (C): CB 33.873 33.873 28.950 4.923 RESID 49 (C): H 8.652 8.652 8.224 0.428 RESID 50 (F): N 119.026 119.026 121.188 -2.162 RESID 50 (F): HA 4.949 4.949 5.174 -0.225 RESID 50 (F): CA 54.652 54.652 54.957 -0.305 RESID 50 (F): CB 40.593 40.593 41.802 -1.209 RESID 50 (F): H 8.472 8.472 8.873 -0.401 RESID 51 (P): HA 4.732 4.732 4.269 0.463 RESID 51 (P): CB 33.209 33.209 33.093 0.116 RESID 52 (K): N 119.951 119.951 120.300 -0.349 RESID 52 (K): HA 3.959 3.959 4.028 -0.069 RESID 52 (K): CA 57.670 57.670 59.104 -1.434 RESID 52 (K): CB 33.225 33.225 32.082 1.143 RESID 52 (K): H 8.681 8.681 8.560 0.121 RESID 53 (Y): N 118.889 118.889 115.498 3.391 RESID 53 (Y): HA 4.471 4.471 4.534 -0.063 RESID 53 (Y): CA 58.049 58.049 56.048 2.001 RESID 53 (Y): CB 38.268 38.268 37.287 0.981 RESID 53 (Y): H 8.215 8.215 7.690 0.525 RESID 54 (Y): N 121.087 121.087 118.403 2.684 RESID 54 (Y): HA 4.494 4.494 4.606 -0.112 RESID 54 (Y): CA 58.101 58.101 57.732 0.369 RESID 54 (Y): CB 39.611 39.611 38.585 1.026 RESID 54 (Y): H 7.919 7.919 7.677 0.242 N HA C CA CB H RESID 3 (I): 0.567 0.097 ----- -0.078 0.851 0.794 RESID 4 (D): -4.406 0.164 ----- -1.204 -1.162 -0.118 RESID 5 (G): 2.015 ----- ----- -0.104 ----- 0.251 RESID 6 (R): -0.202 -0.117 ----- 1.960 0.978 -0.215 RESID 7 (K): 1.107 -0.036 ----- ----- 1.042 0.301 RESID 8 (P): ----- 0.158 ----- 0.601 -0.334 ----- RESID 9 (L): 0.529 -0.073 ----- 0.017 2.206 -0.213 RESID 10 (L): 1.942 -0.327 ----- 0.849 -0.812 -0.167 RESID 11 (I): -1.171 -0.079 ----- 0.660 0.557 -0.429 RESID 12 (G): -0.403 ----- ----- -0.460 ----- -0.224 RESID 13 (T): 0.268 -0.218 ----- 2.559 -0.577 1.141 RESID 14 (C): -4.658 0.151 ----- -2.700 19.087 -0.424 RESID 15 (I): -1.380 -0.059 ----- -0.275 -0.725 -0.370 RESID 16 (E): 1.912 -0.605 ----- 1.125 -2.843 -1.169 RESID 17 (F): -7.672 -0.449 ----- -0.998 0.710 -0.482 RESID 18 (P): ----- 0.264 ----- 0.076 -0.864 ----- RESID 19 (T): 0.746 -0.282 ----- 0.732 1.269 -0.206 RESID 20 (E): -0.148 0.160 ----- 0.407 -0.691 0.349 RESID 21 (K): 2.509 0.122 ----- 0.490 0.945 -0.376 RESID 22 (C): 2.327 -0.238 ----- -3.716 10.538 0.786 RESID 23 (N): -3.214 -0.459 ----- 1.559 1.048 -0.120 RESID 24 (K): -4.041 -0.007 ----- -0.077 0.784 -0.092 RESID 25 (T): 1.064 -0.254 ----- 0.484 0.215 -0.172 RESID 26 (C): 0.643 -0.005 ----- -3.849 8.175 0.219 RESID 27 (I): 3.397 0.071 ----- 0.384 0.912 -0.207 RESID 28 (E): 1.486 0.061 ----- -0.484 -1.174 0.014 RESID 29 (S): 0.519 0.299 ----- -1.504 0.291 -0.333 RESID 30 (N): -3.933 -0.042 ----- 0.316 -0.681 0.229 RESID 31 (F): -0.954 0.001 ----- 0.577 -1.148 -0.092 RESID 32 (A): -1.421 -0.059 ----- -0.220 -0.264 -0.659 RESID 33 (G): -2.724 ----- ----- -0.343 ----- -0.373 RESID 34 (G): 2.795 ----- ----- 2.112 ----- 0.580 RESID 35 (K): 3.142 -0.278 ----- -0.068 1.853 0.738 RESID 36 (C): -0.496 -0.248 ----- -1.700 17.731 -0.130 RESID 37 (V): -2.168 -0.206 ----- ----- 1.539 0.901 RESID 38 (H): 0.311 -0.398 ----- 1.132 -2.420 0.975 RESID 39 (I): 1.894 0.140 ----- 0.303 1.554 0.313 RESID 40 (G): -2.807 ----- ----- -1.206 ----- -0.231 RESID 41 (Q): 0.697 -0.219 ----- 0.156 -0.803 0.583 RESID 42 (S): -2.489 -0.077 ----- -1.213 0.531 -1.129 RESID 43 (L): 9.731 0.219 ----- -0.343 1.600 0.765 RESID 44 (D): -0.750 0.014 ----- ----- -2.658 0.393 RESID 45 (F): -0.464 -0.158 ----- 0.206 0.375 0.202 RESID 46 (V): -0.329 -0.080 ----- 0.251 0.524 0.785 RESID 47 (C): -2.475 -0.656 ----- ----- 11.917 0.488 RESID 48 (V): 0.863 -0.528 ----- -0.156 -2.000 0.577 RESID 49 (C): -2.940 -0.019 ----- -6.218 4.923 0.428 RESID 50 (F): -2.162 -0.225 ----- -0.305 -1.209 -0.401 RESID 51 (P): ----- 0.463 ----- ----- 0.116 ----- RESID 52 (K): -0.349 -0.069 ----- -1.434 1.143 0.121 RESID 53 (Y): 3.391 -0.063 ----- 2.001 0.981 0.525 RESID 54 (Y): 2.684 -0.112 ----- 0.369 1.026 0.242 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 50 Average Difference: 0.113 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 53 Average Difference: 0.090 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.568 ppm Count: 47 Average Difference: 0.198 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 4.760 ppm Count: 48 Average Difference: -1.536 +/- 4.553 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 50 Average Difference: -0.095 +/- 0.514 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 120.799 2.745 RESID 2 (D): HA 4.698 4.698 4.456 0.242 RESID 2 (D): CB 39.907 39.907 40.344 -0.437 RESID 2 (D): H 8.843 8.843 8.213 0.630 RESID 3 (I): N 121.633 121.633 119.568 2.065 RESID 3 (I): HA 4.158 4.158 4.137 0.021 RESID 3 (I): CA 61.110 61.110 60.310 0.800 RESID 3 (I): CB 39.038 39.038 37.775 1.263 RESID 3 (I): H 8.356 8.356 7.791 0.565 RESID 4 (D): N 124.028 124.028 128.642 -4.614 RESID 4 (D): HA 4.627 4.627 4.423 0.204 RESID 4 (D): CA 53.776 53.776 54.770 -0.994 RESID 4 (D): CB 40.216 40.216 41.390 -1.174 RESID 4 (D): H 8.460 8.460 8.610 -0.150 RESID 5 (G): N 110.531 110.531 108.599 1.932 RESID 5 (G): CA 45.714 45.714 45.475 0.239 RESID 5 (G): H 8.405 8.405 8.037 0.368 RESID 6 (R): N 119.193 119.193 120.502 -1.309 RESID 6 (R): HA 4.347 4.347 4.560 -0.213 RESID 6 (R): CA 56.247 56.247 54.601 1.646 RESID 6 (R): CB 31.089 31.089 30.127 0.962 RESID 6 (R): H 8.128 8.128 8.265 -0.137 RESID 7 (K): N 120.971 120.971 121.069 -0.098 RESID 7 (K): HA 4.769 4.769 4.836 -0.067 RESID 7 (K): CB 33.230 33.230 32.395 0.835 RESID 7 (K): H 7.984 7.984 7.758 0.226 RESID 8 (P): HA 4.538 4.538 4.429 0.109 RESID 8 (P): CA 63.203 63.203 62.389 0.814 RESID 8 (P): CB 31.855 31.855 32.705 -0.850 RESID 9 (L): N 123.948 123.948 121.180 2.768 RESID 9 (L): HA 4.487 4.487 4.550 -0.063 RESID 9 (L): CA 53.511 53.511 53.708 -0.197 RESID 9 (L): CB 46.759 46.759 44.604 2.155 RESID 9 (L): H 7.801 7.801 7.757 0.044 RESID 10 (L): N 130.176 130.176 128.206 1.970 RESID 10 (L): HA 4.554 4.554 4.822 -0.268 RESID 10 (L): CA 55.471 55.471 54.795 0.676 RESID 10 (L): CB 42.103 42.103 43.237 -1.134 RESID 10 (L): H 8.422 8.422 8.566 -0.144 RESID 11 (I): N 120.839 120.839 121.431 -0.592 RESID 11 (I): HA 4.386 4.386 4.454 -0.068 RESID 11 (I): CA 61.531 61.531 60.637 0.894 RESID 11 (I): CB 39.357 39.357 38.748 0.609 RESID 11 (I): H 8.289 8.289 8.430 -0.141 RESID 12 (G): N 106.385 106.385 107.044 -0.659 RESID 12 (G): CA 44.743 44.743 45.588 -0.845 RESID 12 (G): H 7.125 7.125 7.274 -0.149 RESID 13 (T): N 110.566 110.566 111.149 -0.583 RESID 13 (T): HA 4.676 4.676 5.074 -0.398 RESID 13 (T): CA 62.119 62.119 59.418 2.701 RESID 13 (T): CB 71.115 71.115 71.072 0.043 RESID 13 (T): H 9.046 9.046 8.094 0.952 RESID 14 (C): N 117.216 117.216 121.447 -4.231 RESID 14 (C): HA 4.900 4.900 4.635 0.265 RESID 14 (C): CA 58.201 58.201 61.684 -3.483 RESID 14 (C): CB 44.631 44.631 25.636 18.995 RESID 14 (C): H 8.436 8.436 8.697 -0.261 RESID 15 (I): N 118.247 118.247 120.074 -1.827 RESID 15 (I): HA 3.886 3.886 3.781 0.105 RESID 15 (I): CA 63.301 63.301 64.400 -1.099 RESID 15 (I): CB 37.496 37.496 38.080 -0.584 RESID 15 (I): H 7.244 7.244 7.657 -0.413 RESID 16 (E): N 119.649 119.649 118.506 1.143 RESID 16 (E): HA 3.833 3.833 4.301 -0.468 RESID 16 (E): CA 57.902 57.902 57.664 0.238 RESID 16 (E): CB 28.781 28.781 30.911 -2.130 RESID 16 (E): H 7.066 7.066 7.877 -0.811 RESID 17 (F): N 114.996 114.996 120.950 -5.954 RESID 17 (F): HA 4.564 4.564 4.990 -0.426 RESID 17 (F): CA 54.528 54.528 55.607 -1.079 RESID 17 (F): CB 39.890 39.890 39.341 0.549 RESID 17 (F): H 8.148 8.148 8.505 -0.357 RESID 18 (P): HA 4.853 4.853 4.563 0.290 RESID 18 (P): CA 62.917 62.917 63.437 -0.520 RESID 18 (P): CB 31.868 31.868 32.236 -0.368 RESID 19 (T): N 114.536 114.536 112.231 2.305 RESID 19 (T): HA 3.650 3.650 3.920 -0.270 RESID 19 (T): CA 68.731 68.731 66.746 1.986 RESID 19 (T): CB 69.792 69.792 68.459 1.333 RESID 19 (T): H 8.370 8.370 8.495 -0.125 RESID 20 (E): N 120.374 120.374 120.438 -0.064 RESID 20 (E): HA 4.193 4.193 3.928 0.265 RESID 20 (E): CA 60.045 60.045 59.519 0.526 RESID 20 (E): CB 28.256 28.256 28.700 -0.444 RESID 20 (E): H 9.038 9.038 8.908 0.130 RESID 21 (K): N 122.432 122.432 120.268 2.164 RESID 21 (K): HA 4.165 4.165 4.079 0.086 RESID 21 (K): CA 59.210 59.210 58.841 0.369 RESID 21 (K): CB 33.127 33.127 32.247 0.880 RESID 21 (K): H 7.622 7.622 7.778 -0.156 RESID 22 (C): N 121.466 121.466 119.441 2.025 RESID 22 (C): HA 4.085 4.085 4.251 -0.166 RESID 22 (C): CA 58.769 58.769 62.459 -3.690 RESID 22 (C): CB 36.594 36.594 26.062 10.532 RESID 22 (C): H 9.356 9.356 8.626 0.730 RESID 23 (N): N 115.604 115.604 118.752 -3.148 RESID 23 (N): HA 4.045 4.045 4.388 -0.343 RESID 23 (N): CA 57.867 57.867 56.455 1.412 RESID 23 (N): CB 39.304 39.304 38.206 1.098 RESID 23 (N): H 7.925 7.925 8.219 -0.294 RESID 24 (K): N 116.665 116.665 120.640 -3.975 RESID 24 (K): HA 3.912 3.912 3.877 0.035 RESID 24 (K): CA 59.909 59.909 60.129 -0.220 RESID 24 (K): CB 33.035 33.035 32.192 0.843 RESID 24 (K): H 7.955 7.955 8.221 -0.266 RESID 25 (T): N 116.759 116.759 115.669 1.090 RESID 25 (T): HA 3.859 3.859 4.127 -0.268 RESID 25 (T): CA 67.243 67.243 66.566 0.677 RESID 25 (T): CB 68.752 68.752 68.637 0.115 RESID 25 (T): H 8.518 8.518 8.552 -0.034 RESID 26 (C): N 121.616 121.616 121.591 0.025 RESID 26 (C): HA 4.259 4.259 4.132 0.127 RESID 26 (C): CA 57.603 57.603 61.169 -3.566 RESID 26 (C): CB 34.189 34.189 25.700 8.489 RESID 26 (C): H 8.062 8.062 7.704 0.358 RESID 27 (I): N 124.036 124.036 120.630 3.406 RESID 27 (I): HA 4.154 4.154 3.982 0.172 RESID 27 (I): CA 65.260 65.260 64.911 0.349 RESID 27 (I): CB 38.035 38.035 37.497 0.538 RESID 27 (I): H 8.313 8.313 8.571 -0.258 RESID 28 (E): N 121.780 121.780 120.588 1.192 RESID 28 (E): HA 4.194 4.194 4.178 0.016 RESID 28 (E): CA 58.497 58.497 58.818 -0.321 RESID 28 (E): CB 27.957 27.957 29.015 -1.058 RESID 28 (E): H 8.312 8.312 8.536 -0.224 RESID 29 (S): N 114.001 114.001 115.603 -1.602 RESID 29 (S): HA 4.661 4.661 4.398 0.263 RESID 29 (S): CA 58.377 58.377 59.339 -0.962 RESID 29 (S): CB 63.484 63.484 63.485 -0.001 RESID 29 (S): H 7.459 7.459 7.762 -0.303 RESID 30 (N): N 112.213 112.213 115.998 -3.785 RESID 30 (N): HA 4.427 4.427 4.378 0.049 RESID 30 (N): CA 55.041 55.041 54.793 0.248 RESID 30 (N): CB 36.344 36.344 36.702 -0.358 RESID 30 (N): H 8.067 8.067 7.774 0.293 RESID 31 (F): N 116.306 116.306 116.783 -0.477 RESID 31 (F): HA 4.574 4.574 4.464 0.110 RESID 31 (F): CA 57.969 57.969 58.024 -0.055 RESID 31 (F): CB 38.699 38.699 39.579 -0.880 RESID 31 (F): H 7.861 7.861 7.896 -0.035 RESID 32 (A): N 121.103 121.103 122.575 -1.472 RESID 32 (A): HA 4.191 4.191 4.309 -0.118 RESID 32 (A): CA 53.586 53.586 53.575 0.011 RESID 32 (A): CB 19.211 19.211 19.461 -0.250 RESID 32 (A): H 8.403 8.403 8.734 -0.331 RESID 33 (G): N 100.820 100.820 103.913 -3.093 RESID 33 (G): CA 44.870 44.870 44.580 0.290 RESID 33 (G): H 7.258 7.258 7.062 0.196 RESID 34 (G): N 108.312 108.312 105.209 3.103 RESID 34 (G): CA 46.437 46.437 43.670 2.767 RESID 34 (G): H 8.978 8.978 8.252 0.726 RESID 35 (K): N 119.929 119.929 116.742 3.187 RESID 35 (K): HA 4.594 4.594 4.778 -0.184 RESID 35 (K): CA 54.655 54.655 54.694 -0.040 RESID 35 (K): CB 37.284 37.284 35.631 1.653 RESID 35 (K): H 8.756 8.756 7.968 0.788 RESID 36 (C): N 119.831 119.831 120.002 -0.171 RESID 36 (C): HA 5.364 5.364 5.481 -0.117 RESID 36 (C): CA 57.218 57.218 58.500 -1.282 RESID 36 (C): CB 44.150 44.150 26.248 17.901 RESID 36 (C): H 8.553 8.553 8.385 0.168 RESID 37 (V): N 120.392 120.392 122.828 -2.436 RESID 37 (V): HA 4.764 4.764 4.793 -0.029 RESID 37 (V): CB 36.247 36.247 34.972 1.275 RESID 37 (V): H 9.587 9.587 8.395 1.192 RESID 38 (H): N 118.311 118.311 119.322 -1.011 RESID 38 (H): HA 5.040 5.040 5.454 -0.414 RESID 38 (H): CA 53.975 53.975 54.474 -0.499 RESID 38 (H): CB 29.480 29.480 31.395 -1.915 RESID 38 (H): H 8.698 8.698 8.410 0.288 RESID 39 (I): N 124.114 124.114 121.843 2.271 RESID 39 (I): HA 4.302 4.302 4.266 0.036 RESID 39 (I): CA 59.840 59.840 59.673 0.167 RESID 39 (I): CB 38.709 38.709 38.335 0.374 RESID 39 (I): H 8.969 8.969 8.668 0.301 RESID 40 (G): N 115.080 115.080 117.344 -2.264 RESID 40 (G): CA 46.226 46.226 47.383 -1.157 RESID 40 (G): H 8.715 8.715 8.918 -0.203 RESID 41 (Q): N 121.798 121.798 121.276 0.522 RESID 41 (Q): HA 4.304 4.304 4.490 -0.186 RESID 41 (Q): CA 55.650 55.650 55.123 0.527 RESID 41 (Q): CB 28.480 28.480 29.827 -1.347 RESID 41 (Q): H 8.672 8.672 8.175 0.497 RESID 42 (S): N 114.462 114.462 116.748 -2.286 RESID 42 (S): HA 4.347 4.347 4.332 0.015 RESID 42 (S): CA 58.072 58.072 60.642 -2.570 RESID 42 (S): CB 64.037 64.037 63.628 0.409 RESID 42 (S): H 7.725 7.725 8.790 -1.065 RESID 43 (L): N 124.166 124.166 120.666 3.500 RESID 43 (L): HA 3.950 3.950 3.975 -0.025 RESID 43 (L): CA 55.295 55.295 55.577 -0.282 RESID 43 (L): CB 41.400 41.400 41.115 0.285 RESID 43 (L): H 8.576 8.576 7.888 0.688 RESID 44 (D): N 118.797 118.797 118.179 0.618 RESID 44 (D): HA 4.731 4.731 4.544 0.187 RESID 44 (D): CB 39.979 39.979 43.174 -3.195 RESID 44 (D): H 8.163 8.163 7.783 0.380 RESID 45 (F): N 123.595 123.595 121.551 2.044 RESID 45 (F): HA 4.920 4.920 4.726 0.194 RESID 45 (F): CA 57.607 57.607 56.877 0.730 RESID 45 (F): CB 40.083 40.083 39.210 0.873 RESID 45 (F): H 9.042 9.042 8.600 0.442 RESID 46 (V): N 119.357 119.357 117.902 1.455 RESID 46 (V): HA 4.693 4.693 4.725 -0.032 RESID 46 (V): CA 59.915 59.915 59.875 0.040 RESID 46 (V): CB 34.666 34.666 34.078 0.588 RESID 46 (V): H 9.555 9.555 8.633 0.922 RESID 47 (C): N 122.793 122.793 127.196 -4.403 RESID 47 (C): HA 4.830 4.830 5.372 -0.542 RESID 47 (C): CB 38.730 38.730 26.836 11.894 RESID 47 (C): H 9.044 9.044 9.153 -0.109 RESID 48 (V): N 129.864 129.864 129.148 0.716 RESID 48 (V): HA 4.533 4.533 4.746 -0.213 RESID 48 (V): CA 59.817 59.817 59.936 -0.119 RESID 48 (V): CB 34.398 34.398 35.829 -1.431 RESID 48 (V): H 8.616 8.616 8.107 0.509 RESID 49 (C): N 121.329 121.329 126.176 -4.847 RESID 49 (C): HA 5.148 5.148 4.716 0.432 RESID 49 (C): CA 50.429 50.429 56.065 -5.636 RESID 49 (C): CB 33.873 33.873 28.325 5.548 RESID 49 (C): H 8.652 8.652 8.310 0.342 RESID 50 (F): N 119.026 119.026 119.341 -0.315 RESID 50 (F): HA 4.949 4.949 5.110 -0.161 RESID 50 (F): CA 54.652 54.652 54.605 0.047 RESID 50 (F): CB 40.593 40.593 39.248 1.345 RESID 50 (F): H 8.472 8.472 7.517 0.955 RESID 51 (P): HA 4.732 4.732 4.787 -0.055 RESID 51 (P): CB 33.209 33.209 33.428 -0.219 RESID 52 (K): N 119.951 119.951 120.483 -0.532 RESID 52 (K): HA 3.959 3.959 4.181 -0.222 RESID 52 (K): CA 57.670 57.670 58.730 -1.060 RESID 52 (K): CB 33.225 33.225 32.036 1.189 RESID 52 (K): H 8.681 8.681 8.772 -0.091 RESID 53 (Y): N 118.889 118.889 116.867 2.022 RESID 53 (Y): HA 4.471 4.471 4.708 -0.237 RESID 53 (Y): CA 58.049 58.049 55.538 2.511 RESID 53 (Y): CB 38.268 38.268 37.348 0.920 RESID 53 (Y): H 8.215 8.215 7.782 0.433 RESID 54 (Y): N 121.087 121.087 124.009 -2.922 RESID 54 (Y): HA 4.494 4.494 4.563 -0.069 RESID 54 (Y): CA 58.101 58.101 58.819 -0.718 RESID 54 (Y): CB 39.611 39.611 37.730 1.881 RESID 54 (Y): H 7.919 7.919 7.868 0.051 N HA C CA CB H RESID 3 (I): 2.065 0.021 ----- 0.800 1.263 0.565 RESID 4 (D): -4.614 0.204 ----- -0.994 -1.174 -0.150 RESID 5 (G): 1.932 ----- ----- 0.239 ----- 0.368 RESID 6 (R): -1.309 -0.213 ----- 1.646 0.962 -0.137 RESID 7 (K): -0.098 -0.067 ----- ----- 0.835 0.226 RESID 8 (P): ----- 0.109 ----- 0.814 -0.850 ----- RESID 9 (L): 2.768 -0.063 ----- -0.197 2.155 0.044 RESID 10 (L): 1.970 -0.268 ----- 0.676 -1.134 -0.144 RESID 11 (I): -0.592 -0.068 ----- 0.894 0.609 -0.141 RESID 12 (G): -0.659 ----- ----- -0.845 ----- -0.149 RESID 13 (T): -0.583 -0.398 ----- 2.701 0.043 0.952 RESID 14 (C): -4.231 0.265 ----- -3.483 18.995 -0.261 RESID 15 (I): -1.827 0.105 ----- -1.099 -0.584 -0.413 RESID 16 (E): 1.143 -0.468 ----- 0.238 -2.130 -0.811 RESID 17 (F): -5.954 -0.426 ----- -1.079 0.549 -0.357 RESID 18 (P): ----- 0.290 ----- -0.520 -0.368 ----- RESID 19 (T): 2.305 -0.270 ----- 1.986 1.333 -0.125 RESID 20 (E): -0.064 0.265 ----- 0.526 -0.444 0.130 RESID 21 (K): 2.164 0.086 ----- 0.369 0.880 -0.156 RESID 22 (C): 2.025 -0.166 ----- -3.690 10.532 0.730 RESID 23 (N): -3.148 -0.343 ----- 1.412 1.098 -0.294 RESID 24 (K): -3.975 0.035 ----- -0.220 0.843 -0.266 RESID 25 (T): 1.090 -0.268 ----- 0.677 0.115 -0.034 RESID 26 (C): 0.025 0.127 ----- -3.566 8.489 0.358 RESID 27 (I): 3.406 0.172 ----- 0.349 0.538 -0.258 RESID 28 (E): 1.192 0.016 ----- -0.321 -1.058 -0.224 RESID 29 (S): -1.602 0.263 ----- -0.962 -0.001 -0.303 RESID 30 (N): -3.785 0.049 ----- 0.248 -0.358 0.293 RESID 31 (F): -0.477 0.110 ----- -0.055 -0.880 -0.035 RESID 32 (A): -1.472 -0.118 ----- 0.011 -0.250 -0.331 RESID 33 (G): -3.093 ----- ----- 0.290 ----- 0.196 RESID 34 (G): 3.103 ----- ----- 2.767 ----- 0.726 RESID 35 (K): 3.187 -0.184 ----- -0.040 1.653 0.788 RESID 36 (C): -0.171 -0.117 ----- -1.282 17.901 0.168 RESID 37 (V): -2.436 -0.029 ----- ----- 1.275 1.192 RESID 38 (H): -1.011 -0.414 ----- -0.499 -1.915 0.288 RESID 39 (I): 2.271 0.036 ----- 0.167 0.374 0.301 RESID 40 (G): -2.264 ----- ----- -1.157 ----- -0.203 RESID 41 (Q): 0.522 -0.186 ----- 0.527 -1.347 0.497 RESID 42 (S): -2.286 0.015 ----- -2.570 0.409 -1.065 RESID 43 (L): 3.500 -0.025 ----- -0.282 0.285 0.688 RESID 44 (D): 0.618 0.187 ----- ----- -3.195 0.380 RESID 45 (F): 2.044 0.194 ----- 0.730 0.873 0.442 RESID 46 (V): 1.455 -0.032 ----- 0.040 0.588 0.922 RESID 47 (C): -4.403 -0.542 ----- ----- 11.894 -0.109 RESID 48 (V): 0.716 -0.213 ----- -0.119 -1.431 0.509 RESID 49 (C): -4.847 0.432 ----- -5.636 5.548 0.342 RESID 50 (F): -0.315 -0.161 ----- 0.047 1.345 0.955 RESID 51 (P): ----- -0.055 ----- ----- -0.219 ----- RESID 52 (K): -0.532 -0.222 ----- -1.060 1.189 -0.091 RESID 53 (Y): 2.022 -0.237 ----- 2.511 0.920 0.433 RESID 54 (Y): -2.922 -0.069 ----- -0.718 1.881 0.051 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 50 Average Difference: 0.288 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 53 Average Difference: 0.043 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.610 ppm Count: 47 Average Difference: 0.207 +/- 1.614 ppm DATA CS_STAT_INFO CB RMS: 4.770 ppm Count: 48 Average Difference: -1.617 +/- 4.535 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 50 Average Difference: -0.142 +/- 0.465 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 122.479 1.065 RESID 2 (D): HA 4.698 4.698 4.744 -0.046 RESID 2 (D): CB 39.907 39.907 41.494 -1.587 RESID 2 (D): H 8.843 8.843 8.380 0.463 RESID 3 (I): N 121.633 121.633 122.349 -0.716 RESID 3 (I): HA 4.158 4.158 3.951 0.207 RESID 3 (I): CA 61.110 61.110 61.425 -0.315 RESID 3 (I): CB 39.038 39.038 38.894 0.144 RESID 3 (I): H 8.356 8.356 7.464 0.892 RESID 4 (D): N 124.028 124.028 127.093 -3.065 RESID 4 (D): HA 4.627 4.627 4.449 0.178 RESID 4 (D): CA 53.776 53.776 55.437 -1.661 RESID 4 (D): CB 40.216 40.216 41.033 -0.817 RESID 4 (D): H 8.460 8.460 8.587 -0.127 RESID 5 (G): N 110.531 110.531 109.029 1.502 RESID 5 (G): CA 45.714 45.714 46.129 -0.415 RESID 5 (G): H 8.405 8.405 8.155 0.250 RESID 6 (R): N 119.193 119.193 122.571 -3.378 RESID 6 (R): HA 4.347 4.347 4.638 -0.291 RESID 6 (R): CA 56.247 56.247 54.016 2.231 RESID 6 (R): CB 31.089 31.089 29.715 1.374 RESID 6 (R): H 8.128 8.128 7.908 0.220 RESID 7 (K): N 120.971 120.971 122.074 -1.103 RESID 7 (K): HA 4.769 4.769 4.775 -0.006 RESID 7 (K): CB 33.230 33.230 34.359 -1.129 RESID 7 (K): H 7.984 7.984 7.796 0.188 RESID 8 (P): HA 4.538 4.538 4.594 -0.056 RESID 8 (P): CA 63.203 63.203 62.247 0.956 RESID 8 (P): CB 31.855 31.855 32.655 -0.800 RESID 9 (L): N 123.948 123.948 120.571 3.377 RESID 9 (L): HA 4.487 4.487 4.584 -0.097 RESID 9 (L): CA 53.511 53.511 53.604 -0.093 RESID 9 (L): CB 46.759 46.759 44.580 2.179 RESID 9 (L): H 7.801 7.801 7.794 0.007 RESID 10 (L): N 130.176 130.176 128.358 1.818 RESID 10 (L): HA 4.554 4.554 4.811 -0.257 RESID 10 (L): CA 55.471 55.471 54.770 0.701 RESID 10 (L): CB 42.103 42.103 43.254 -1.151 RESID 10 (L): H 8.422 8.422 8.577 -0.155 RESID 11 (I): N 120.839 120.839 121.924 -1.085 RESID 11 (I): HA 4.386 4.386 4.620 -0.234 RESID 11 (I): CA 61.531 61.531 60.919 0.612 RESID 11 (I): CB 39.357 39.357 39.033 0.324 RESID 11 (I): H 8.289 8.289 8.850 -0.561 RESID 12 (G): N 106.385 106.385 107.462 -1.077 RESID 12 (G): CA 44.743 44.743 46.074 -1.331 RESID 12 (G): H 7.125 7.125 7.502 -0.377 RESID 13 (T): N 110.566 110.566 110.830 -0.264 RESID 13 (T): HA 4.676 4.676 5.058 -0.382 RESID 13 (T): CA 62.119 62.119 59.254 2.865 RESID 13 (T): CB 71.115 71.115 71.853 -0.738 RESID 13 (T): H 9.046 9.046 7.924 1.122 RESID 14 (C): N 117.216 117.216 121.402 -4.186 RESID 14 (C): HA 4.900 4.900 4.671 0.229 RESID 14 (C): CA 58.201 58.201 61.353 -3.152 RESID 14 (C): CB 44.631 44.631 25.623 19.008 RESID 14 (C): H 8.436 8.436 8.859 -0.423 RESID 15 (I): N 118.247 118.247 120.137 -1.890 RESID 15 (I): HA 3.886 3.886 3.868 0.018 RESID 15 (I): CA 63.301 63.301 63.774 -0.473 RESID 15 (I): CB 37.496 37.496 37.063 0.433 RESID 15 (I): H 7.244 7.244 7.563 -0.319 RESID 16 (E): N 119.649 119.649 118.576 1.073 RESID 16 (E): HA 3.833 3.833 4.151 -0.318 RESID 16 (E): CA 57.902 57.902 56.781 1.121 RESID 16 (E): CB 28.781 28.781 31.247 -2.466 RESID 16 (E): H 7.066 7.066 7.794 -0.728 RESID 17 (F): N 114.996 114.996 121.261 -6.265 RESID 17 (F): HA 4.564 4.564 4.974 -0.410 RESID 17 (F): CA 54.528 54.528 55.346 -0.818 RESID 17 (F): CB 39.890 39.890 39.060 0.830 RESID 17 (F): H 8.148 8.148 8.247 -0.099 RESID 18 (P): HA 4.853 4.853 4.547 0.306 RESID 18 (P): CA 62.917 62.917 63.208 -0.291 RESID 18 (P): CB 31.868 31.868 32.484 -0.616 RESID 19 (T): N 114.536 114.536 114.387 0.149 RESID 19 (T): HA 3.650 3.650 3.904 -0.254 RESID 19 (T): CA 68.731 68.731 68.050 0.681 RESID 19 (T): CB 69.792 69.792 68.793 0.999 RESID 19 (T): H 8.370 8.370 8.594 -0.224 RESID 20 (E): N 120.374 120.374 121.156 -0.782 RESID 20 (E): HA 4.193 4.193 4.196 -0.003 RESID 20 (E): CA 60.045 60.045 59.645 0.400 RESID 20 (E): CB 28.256 28.256 28.720 -0.464 RESID 20 (E): H 9.038 9.038 8.784 0.254 RESID 21 (K): N 122.432 122.432 120.491 1.941 RESID 21 (K): HA 4.165 4.165 4.080 0.085 RESID 21 (K): CA 59.210 59.210 60.036 -0.826 RESID 21 (K): CB 33.127 33.127 32.222 0.904 RESID 21 (K): H 7.622 7.622 8.177 -0.555 RESID 22 (C): N 121.466 121.466 120.270 1.196 RESID 22 (C): HA 4.085 4.085 4.102 -0.017 RESID 22 (C): CA 58.769 58.769 61.806 -3.038 RESID 22 (C): CB 36.594 36.594 25.944 10.650 RESID 22 (C): H 9.356 9.356 8.691 0.665 RESID 23 (N): N 115.604 115.604 118.660 -3.056 RESID 23 (N): HA 4.045 4.045 4.585 -0.540 RESID 23 (N): CA 57.867 57.867 56.137 1.730 RESID 23 (N): CB 39.304 39.304 37.904 1.400 RESID 23 (N): H 7.925 7.925 8.029 -0.104 RESID 24 (K): N 116.665 116.665 121.005 -4.340 RESID 24 (K): HA 3.912 3.912 3.967 -0.055 RESID 24 (K): CA 59.909 59.909 59.811 0.098 RESID 24 (K): CB 33.035 33.035 32.267 0.768 RESID 24 (K): H 7.955 7.955 8.533 -0.578 RESID 25 (T): N 116.759 116.759 114.395 2.364 RESID 25 (T): HA 3.859 3.859 4.099 -0.240 RESID 25 (T): CA 67.243 67.243 65.296 1.947 RESID 25 (T): CB 68.752 68.752 68.482 0.270 RESID 25 (T): H 8.518 8.518 8.417 0.101 RESID 26 (C): N 121.616 121.616 120.349 1.267 RESID 26 (C): HA 4.259 4.259 4.127 0.132 RESID 26 (C): CA 57.603 57.603 62.276 -4.673 RESID 26 (C): CB 34.189 34.189 25.896 8.293 RESID 26 (C): H 8.062 8.062 7.562 0.500 RESID 27 (I): N 124.036 124.036 119.819 4.217 RESID 27 (I): HA 4.154 4.154 4.121 0.033 RESID 27 (I): CA 65.260 65.260 64.894 0.367 RESID 27 (I): CB 38.035 38.035 37.238 0.797 RESID 27 (I): H 8.313 8.313 8.343 -0.030 RESID 28 (E): N 121.780 121.780 120.143 1.637 RESID 28 (E): HA 4.194 4.194 4.126 0.068 RESID 28 (E): CA 58.497 58.497 58.947 -0.450 RESID 28 (E): CB 27.957 27.957 29.384 -1.427 RESID 28 (E): H 8.312 8.312 7.762 0.550 RESID 29 (S): N 114.001 114.001 113.162 0.839 RESID 29 (S): HA 4.661 4.661 4.424 0.237 RESID 29 (S): CA 58.377 58.377 59.412 -1.035 RESID 29 (S): CB 63.484 63.484 63.125 0.359 RESID 29 (S): H 7.459 7.459 7.628 -0.169 RESID 30 (N): N 112.213 112.213 113.961 -1.748 RESID 30 (N): HA 4.427 4.427 4.540 -0.113 RESID 30 (N): CA 55.041 55.041 54.427 0.614 RESID 30 (N): CB 36.344 36.344 36.492 -0.147 RESID 30 (N): H 8.067 8.067 7.877 0.190 RESID 31 (F): N 116.306 116.306 117.900 -1.594 RESID 31 (F): HA 4.574 4.574 4.695 -0.121 RESID 31 (F): CA 57.969 57.969 56.710 1.259 RESID 31 (F): CB 38.699 38.699 40.671 -1.972 RESID 31 (F): H 7.861 7.861 7.983 -0.122 RESID 32 (A): N 121.103 121.103 124.915 -3.812 RESID 32 (A): HA 4.191 4.191 4.293 -0.102 RESID 32 (A): CA 53.586 53.586 52.377 1.209 RESID 32 (A): CB 19.211 19.211 17.396 1.815 RESID 32 (A): H 8.403 8.403 8.851 -0.448 RESID 33 (G): N 100.820 100.820 106.675 -5.855 RESID 33 (G): CA 44.870 44.870 44.382 0.488 RESID 33 (G): H 7.258 7.258 7.569 -0.311 RESID 34 (G): N 108.312 108.312 105.984 2.328 RESID 34 (G): CA 46.437 46.437 44.539 1.897 RESID 34 (G): H 8.978 8.978 8.229 0.749 RESID 35 (K): N 119.929 119.929 116.689 3.240 RESID 35 (K): HA 4.594 4.594 4.777 -0.183 RESID 35 (K): CA 54.655 54.655 54.859 -0.204 RESID 35 (K): CB 37.284 37.284 35.672 1.612 RESID 35 (K): H 8.756 8.756 8.406 0.350 RESID 36 (C): N 119.831 119.831 119.874 -0.043 RESID 36 (C): HA 5.364 5.364 5.628 -0.264 RESID 36 (C): CA 57.218 57.218 58.532 -1.314 RESID 36 (C): CB 44.150 44.150 26.335 17.815 RESID 36 (C): H 8.553 8.553 8.580 -0.027 RESID 37 (V): N 120.392 120.392 122.345 -1.953 RESID 37 (V): HA 4.764 4.764 4.687 0.077 RESID 37 (V): CB 36.247 36.247 35.087 1.160 RESID 37 (V): H 9.587 9.587 8.454 1.133 RESID 38 (H): N 118.311 118.311 118.666 -0.355 RESID 38 (H): HA 5.040 5.040 5.558 -0.518 RESID 38 (H): CA 53.975 53.975 54.590 -0.615 RESID 38 (H): CB 29.480 29.480 31.696 -2.216 RESID 38 (H): H 8.698 8.698 8.206 0.492 RESID 39 (I): N 124.114 124.114 122.147 1.967 RESID 39 (I): HA 4.302 4.302 4.261 0.041 RESID 39 (I): CA 59.840 59.840 61.119 -1.279 RESID 39 (I): CB 38.709 38.709 40.166 -1.457 RESID 39 (I): H 8.969 8.969 8.859 0.110 RESID 40 (G): N 115.080 115.080 115.819 -0.739 RESID 40 (G): CA 46.226 46.226 45.432 0.794 RESID 40 (G): H 8.715 8.715 8.805 -0.090 RESID 41 (Q): N 121.798 121.798 114.948 6.850 RESID 41 (Q): HA 4.304 4.304 3.905 0.399 RESID 41 (Q): CA 55.650 55.650 56.575 -0.925 RESID 41 (Q): CB 28.480 28.480 26.282 2.198 RESID 41 (Q): H 8.672 8.672 8.481 0.191 RESID 42 (S): N 114.462 114.462 114.366 0.096 RESID 42 (S): HA 4.347 4.347 4.354 -0.007 RESID 42 (S): CA 58.072 58.072 59.718 -1.646 RESID 42 (S): CB 64.037 64.037 63.912 0.125 RESID 42 (S): H 7.725 7.725 7.812 -0.087 RESID 43 (L): N 124.166 124.166 118.741 5.425 RESID 43 (L): HA 3.950 3.950 3.528 0.422 RESID 43 (L): CA 55.295 55.295 55.128 0.167 RESID 43 (L): CB 41.400 41.400 41.159 0.241 RESID 43 (L): H 8.576 8.576 7.901 0.675 RESID 44 (D): N 118.797 118.797 118.818 -0.021 RESID 44 (D): HA 4.731 4.731 4.798 -0.067 RESID 44 (D): CB 39.979 39.979 42.669 -2.690 RESID 44 (D): H 8.163 8.163 7.861 0.302 RESID 45 (F): N 123.595 123.595 121.461 2.134 RESID 45 (F): HA 4.920 4.920 4.834 0.086 RESID 45 (F): CA 57.607 57.607 57.050 0.557 RESID 45 (F): CB 40.083 40.083 39.584 0.499 RESID 45 (F): H 9.042 9.042 8.814 0.228 RESID 46 (V): N 119.357 119.357 120.038 -0.681 RESID 46 (V): HA 4.693 4.693 4.811 -0.118 RESID 46 (V): CA 59.915 59.915 59.935 -0.020 RESID 46 (V): CB 34.666 34.666 33.896 0.770 RESID 46 (V): H 9.555 9.555 8.713 0.842 RESID 47 (C): N 122.793 122.793 127.098 -4.305 RESID 47 (C): HA 4.830 4.830 5.388 -0.558 RESID 47 (C): CB 38.730 38.730 26.576 12.154 RESID 47 (C): H 9.044 9.044 8.806 0.238 RESID 48 (V): N 129.864 129.864 129.442 0.422 RESID 48 (V): HA 4.533 4.533 4.990 -0.457 RESID 48 (V): CA 59.817 59.817 60.159 -0.342 RESID 48 (V): CB 34.398 34.398 36.626 -2.228 RESID 48 (V): H 8.616 8.616 8.238 0.378 RESID 49 (C): N 121.329 121.329 123.166 -1.837 RESID 49 (C): HA 5.148 5.148 5.325 -0.177 RESID 49 (C): CA 50.429 50.429 57.557 -7.128 RESID 49 (C): CB 33.873 33.873 28.273 5.600 RESID 49 (C): H 8.652 8.652 8.639 0.013 RESID 50 (F): N 119.026 119.026 120.374 -1.348 RESID 50 (F): HA 4.949 4.949 5.156 -0.207 RESID 50 (F): CA 54.652 54.652 55.603 -0.951 RESID 50 (F): CB 40.593 40.593 41.491 -0.898 RESID 50 (F): H 8.472 8.472 9.452 -0.980 RESID 51 (P): HA 4.732 4.732 4.201 0.531 RESID 51 (P): CB 33.209 33.209 32.659 0.550 RESID 52 (K): N 119.951 119.951 119.635 0.316 RESID 52 (K): HA 3.959 3.959 4.073 -0.114 RESID 52 (K): CA 57.670 57.670 58.807 -1.137 RESID 52 (K): CB 33.225 33.225 32.239 0.986 RESID 52 (K): H 8.681 8.681 8.537 0.144 RESID 53 (Y): N 118.889 118.889 116.013 2.876 RESID 53 (Y): HA 4.471 4.471 4.482 -0.011 RESID 53 (Y): CA 58.049 58.049 56.755 1.294 RESID 53 (Y): CB 38.268 38.268 37.679 0.589 RESID 53 (Y): H 8.215 8.215 7.552 0.663 RESID 54 (Y): N 121.087 121.087 118.541 2.546 RESID 54 (Y): HA 4.494 4.494 4.530 -0.036 RESID 54 (Y): CA 58.101 58.101 57.932 0.169 RESID 54 (Y): CB 39.611 39.611 38.585 1.026 RESID 54 (Y): H 7.919 7.919 7.731 0.188 N HA C CA CB H RESID 3 (I): -0.716 0.207 ----- -0.315 0.144 0.892 RESID 4 (D): -3.065 0.178 ----- -1.661 -0.817 -0.127 RESID 5 (G): 1.502 ----- ----- -0.415 ----- 0.250 RESID 6 (R): -3.378 -0.291 ----- 2.231 1.374 0.220 RESID 7 (K): -1.103 -0.006 ----- ----- -1.129 0.188 RESID 8 (P): ----- -0.056 ----- 0.956 -0.800 ----- RESID 9 (L): 3.377 -0.097 ----- -0.093 2.179 0.007 RESID 10 (L): 1.818 -0.257 ----- 0.701 -1.151 -0.155 RESID 11 (I): -1.085 -0.234 ----- 0.612 0.324 -0.561 RESID 12 (G): -1.077 ----- ----- -1.331 ----- -0.377 RESID 13 (T): -0.264 -0.382 ----- 2.865 -0.738 1.122 RESID 14 (C): -4.186 0.229 ----- -3.152 19.008 -0.423 RESID 15 (I): -1.890 0.018 ----- -0.473 0.433 -0.319 RESID 16 (E): 1.073 -0.318 ----- 1.121 -2.466 -0.728 RESID 17 (F): -6.265 -0.410 ----- -0.818 0.830 -0.099 RESID 18 (P): ----- 0.306 ----- -0.291 -0.616 ----- RESID 19 (T): 0.149 -0.254 ----- 0.681 0.999 -0.224 RESID 20 (E): -0.782 -0.003 ----- 0.400 -0.464 0.254 RESID 21 (K): 1.941 0.085 ----- -0.826 0.904 -0.555 RESID 22 (C): 1.196 -0.017 ----- -3.038 10.650 0.665 RESID 23 (N): -3.056 -0.540 ----- 1.730 1.400 -0.104 RESID 24 (K): -4.340 -0.055 ----- 0.098 0.768 -0.578 RESID 25 (T): 2.364 -0.240 ----- 1.947 0.270 0.101 RESID 26 (C): 1.267 0.132 ----- -4.673 8.293 0.500 RESID 27 (I): 4.217 0.033 ----- 0.367 0.797 -0.030 RESID 28 (E): 1.637 0.068 ----- -0.450 -1.427 0.550 RESID 29 (S): 0.839 0.237 ----- -1.035 0.359 -0.169 RESID 30 (N): -1.748 -0.113 ----- 0.614 -0.147 0.190 RESID 31 (F): -1.594 -0.121 ----- 1.259 -1.972 -0.122 RESID 32 (A): -3.812 -0.102 ----- 1.209 1.815 -0.448 RESID 33 (G): -5.855 ----- ----- 0.488 ----- -0.311 RESID 34 (G): 2.328 ----- ----- 1.897 ----- 0.749 RESID 35 (K): 3.240 -0.183 ----- -0.204 1.612 0.350 RESID 36 (C): -0.043 -0.264 ----- -1.314 17.815 -0.027 RESID 37 (V): -1.953 0.077 ----- ----- 1.160 1.133 RESID 38 (H): -0.355 -0.518 ----- -0.615 -2.216 0.492 RESID 39 (I): 1.967 0.041 ----- -1.279 -1.457 0.110 RESID 40 (G): -0.739 ----- ----- 0.794 ----- -0.090 RESID 41 (Q): 6.850 0.399 ----- -0.925 2.198 0.191 RESID 42 (S): 0.096 -0.007 ----- -1.646 0.125 -0.087 RESID 43 (L): 5.425 0.422 ----- 0.167 0.241 0.675 RESID 44 (D): -0.021 -0.067 ----- ----- -2.690 0.302 RESID 45 (F): 2.134 0.086 ----- 0.557 0.499 0.228 RESID 46 (V): -0.681 -0.118 ----- -0.020 0.770 0.842 RESID 47 (C): -4.305 -0.558 ----- ----- 12.154 0.238 RESID 48 (V): 0.422 -0.457 ----- -0.342 -2.228 0.378 RESID 49 (C): -1.837 -0.177 ----- -7.128 5.600 0.013 RESID 50 (F): -1.348 -0.207 ----- -0.951 -0.898 -0.980 RESID 51 (P): ----- 0.531 ----- ----- 0.550 ----- RESID 52 (K): 0.316 -0.114 ----- -1.137 0.986 0.144 RESID 53 (Y): 2.876 -0.011 ----- 1.294 0.589 0.663 RESID 54 (Y): 2.546 -0.036 ----- 0.169 1.026 0.188 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 50 Average Difference: 0.097 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 53 Average Difference: 0.064 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.744 ppm Count: 47 Average Difference: 0.255 +/- 1.744 ppm DATA CS_STAT_INFO CB RMS: 4.805 ppm Count: 48 Average Difference: -1.522 +/- 4.605 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 50 Average Difference: -0.112 +/- 0.463 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.183 2.361 RESID 2 (D): HA 4.698 4.698 4.525 0.173 RESID 2 (D): CB 39.907 39.907 40.587 -0.680 RESID 2 (D): H 8.843 8.843 8.171 0.672 RESID 3 (I): N 121.633 121.633 114.347 7.286 RESID 3 (I): HA 4.158 4.158 4.270 -0.112 RESID 3 (I): CA 61.110 61.110 60.431 0.679 RESID 3 (I): CB 39.038 39.038 40.243 -1.205 RESID 3 (I): H 8.356 8.356 7.726 0.630 RESID 4 (D): N 124.028 124.028 122.445 1.583 RESID 4 (D): HA 4.627 4.627 4.507 0.120 RESID 4 (D): CA 53.776 53.776 55.078 -1.302 RESID 4 (D): CB 40.216 40.216 40.415 -0.199 RESID 4 (D): H 8.460 8.460 8.342 0.118 RESID 5 (G): N 110.531 110.531 108.489 2.042 RESID 5 (G): CA 45.714 45.714 45.163 0.552 RESID 5 (G): H 8.405 8.405 8.075 0.330 RESID 6 (R): N 119.193 119.193 119.209 -0.016 RESID 6 (R): HA 4.347 4.347 4.584 -0.237 RESID 6 (R): CA 56.247 56.247 54.561 1.686 RESID 6 (R): CB 31.089 31.089 30.002 1.087 RESID 6 (R): H 8.128 8.128 7.918 0.210 RESID 7 (K): N 120.971 120.971 119.671 1.300 RESID 7 (K): HA 4.769 4.769 4.937 -0.168 RESID 7 (K): CB 33.230 33.230 33.319 -0.089 RESID 7 (K): H 7.984 7.984 8.062 -0.078 RESID 8 (P): HA 4.538 4.538 4.377 0.161 RESID 8 (P): CA 63.203 63.203 62.521 0.682 RESID 8 (P): CB 31.855 31.855 32.673 -0.818 RESID 9 (L): N 123.948 123.948 120.817 3.131 RESID 9 (L): HA 4.487 4.487 4.488 -0.001 RESID 9 (L): CA 53.511 53.511 53.651 -0.140 RESID 9 (L): CB 46.759 46.759 44.270 2.489 RESID 9 (L): H 7.801 7.801 7.742 0.059 RESID 10 (L): N 130.176 130.176 127.866 2.310 RESID 10 (L): HA 4.554 4.554 4.820 -0.266 RESID 10 (L): CA 55.471 55.471 54.428 1.043 RESID 10 (L): CB 42.103 42.103 43.369 -1.266 RESID 10 (L): H 8.422 8.422 8.513 -0.091 RESID 11 (I): N 120.839 120.839 121.530 -0.691 RESID 11 (I): HA 4.386 4.386 4.465 -0.079 RESID 11 (I): CA 61.531 61.531 60.765 0.766 RESID 11 (I): CB 39.357 39.357 38.745 0.612 RESID 11 (I): H 8.289 8.289 8.396 -0.107 RESID 12 (G): N 106.385 106.385 107.519 -1.134 RESID 12 (G): CA 44.743 44.743 46.111 -1.368 RESID 12 (G): H 7.125 7.125 7.520 -0.395 RESID 13 (T): N 110.566 110.566 112.416 -1.850 RESID 13 (T): HA 4.676 4.676 4.808 -0.132 RESID 13 (T): CA 62.119 62.119 60.010 2.109 RESID 13 (T): CB 71.115 71.115 71.651 -0.536 RESID 13 (T): H 9.046 9.046 8.214 0.832 RESID 14 (C): N 117.216 117.216 122.795 -5.579 RESID 14 (C): HA 4.900 4.900 4.658 0.242 RESID 14 (C): CA 58.201 58.201 60.015 -1.814 RESID 14 (C): CB 44.631 44.631 25.619 19.012 RESID 14 (C): H 8.436 8.436 8.668 -0.232 RESID 15 (I): N 118.247 118.247 119.764 -1.517 RESID 15 (I): HA 3.886 3.886 3.907 -0.021 RESID 15 (I): CA 63.301 63.301 63.678 -0.377 RESID 15 (I): CB 37.496 37.496 38.274 -0.778 RESID 15 (I): H 7.244 7.244 7.374 -0.130 RESID 16 (E): N 119.649 119.649 118.211 1.438 RESID 16 (E): HA 3.833 3.833 4.169 -0.336 RESID 16 (E): CA 57.902 57.902 56.731 1.171 RESID 16 (E): CB 28.781 28.781 30.412 -1.631 RESID 16 (E): H 7.066 7.066 7.722 -0.656 RESID 17 (F): N 114.996 114.996 120.517 -5.521 RESID 17 (F): HA 4.564 4.564 4.975 -0.411 RESID 17 (F): CA 54.528 54.528 55.270 -0.742 RESID 17 (F): CB 39.890 39.890 39.366 0.524 RESID 17 (F): H 8.148 8.148 7.633 0.515 RESID 18 (P): HA 4.853 4.853 4.465 0.388 RESID 18 (P): CA 62.917 62.917 63.257 -0.340 RESID 18 (P): CB 31.868 31.868 32.453 -0.585 RESID 19 (T): N 114.536 114.536 115.449 -0.913 RESID 19 (T): HA 3.650 3.650 3.921 -0.271 RESID 19 (T): CA 68.731 68.731 67.399 1.332 RESID 19 (T): CB 69.792 69.792 68.517 1.275 RESID 19 (T): H 8.370 8.370 8.687 -0.317 RESID 20 (E): N 120.374 120.374 120.984 -0.610 RESID 20 (E): HA 4.193 4.193 4.283 -0.090 RESID 20 (E): CA 60.045 60.045 59.732 0.313 RESID 20 (E): CB 28.256 28.256 28.569 -0.313 RESID 20 (E): H 9.038 9.038 8.839 0.199 RESID 21 (K): N 122.432 122.432 120.864 1.568 RESID 21 (K): HA 4.165 4.165 4.105 0.060 RESID 21 (K): CA 59.210 59.210 59.631 -0.421 RESID 21 (K): CB 33.127 33.127 32.286 0.841 RESID 21 (K): H 7.622 7.622 8.155 -0.533 RESID 22 (C): N 121.466 121.466 119.311 2.155 RESID 22 (C): HA 4.085 4.085 4.008 0.077 RESID 22 (C): CA 58.769 58.769 62.987 -4.218 RESID 22 (C): CB 36.594 36.594 26.153 10.441 RESID 22 (C): H 9.356 9.356 8.865 0.491 RESID 23 (N): N 115.604 115.604 118.631 -3.027 RESID 23 (N): HA 4.045 4.045 4.418 -0.373 RESID 23 (N): CA 57.867 57.867 56.419 1.448 RESID 23 (N): CB 39.304 39.304 37.700 1.604 RESID 23 (N): H 7.925 7.925 7.939 -0.014 RESID 24 (K): N 116.665 116.665 121.114 -4.449 RESID 24 (K): HA 3.912 3.912 3.964 -0.052 RESID 24 (K): CA 59.909 59.909 59.749 0.160 RESID 24 (K): CB 33.035 33.035 32.205 0.830 RESID 24 (K): H 7.955 7.955 8.580 -0.625 RESID 25 (T): N 116.759 116.759 115.711 1.048 RESID 25 (T): HA 3.859 3.859 4.112 -0.253 RESID 25 (T): CA 67.243 67.243 66.580 0.663 RESID 25 (T): CB 68.752 68.752 68.555 0.198 RESID 25 (T): H 8.518 8.518 8.573 -0.055 RESID 26 (C): N 121.616 121.616 120.887 0.729 RESID 26 (C): HA 4.259 4.259 4.127 0.132 RESID 26 (C): CA 57.603 57.603 62.091 -4.488 RESID 26 (C): CB 34.189 34.189 25.854 8.335 RESID 26 (C): H 8.062 8.062 7.945 0.117 RESID 27 (I): N 124.036 124.036 120.919 3.117 RESID 27 (I): HA 4.154 4.154 4.147 0.007 RESID 27 (I): CA 65.260 65.260 64.725 0.535 RESID 27 (I): CB 38.035 38.035 37.171 0.864 RESID 27 (I): H 8.313 8.313 8.482 -0.169 RESID 28 (E): N 121.780 121.780 120.185 1.595 RESID 28 (E): HA 4.194 4.194 4.102 0.092 RESID 28 (E): CA 58.497 58.497 59.036 -0.539 RESID 28 (E): CB 27.957 27.957 29.223 -1.266 RESID 28 (E): H 8.312 8.312 8.009 0.303 RESID 29 (S): N 114.001 114.001 113.889 0.112 RESID 29 (S): HA 4.661 4.661 4.295 0.366 RESID 29 (S): CA 58.377 58.377 58.785 -0.408 RESID 29 (S): CB 63.484 63.484 63.502 -0.018 RESID 29 (S): H 7.459 7.459 7.679 -0.220 RESID 30 (N): N 112.213 112.213 118.031 -5.818 RESID 30 (N): HA 4.427 4.427 4.503 -0.076 RESID 30 (N): CA 55.041 55.041 54.350 0.691 RESID 30 (N): CB 36.344 36.344 37.507 -1.163 RESID 30 (N): H 8.067 8.067 7.946 0.121 RESID 31 (F): N 116.306 116.306 116.888 -0.582 RESID 31 (F): HA 4.574 4.574 4.712 -0.138 RESID 31 (F): CA 57.969 57.969 56.727 1.242 RESID 31 (F): CB 38.699 38.699 41.362 -2.663 RESID 31 (F): H 7.861 7.861 8.037 -0.176 RESID 32 (A): N 121.103 121.103 125.454 -4.351 RESID 32 (A): HA 4.191 4.191 4.326 -0.135 RESID 32 (A): CA 53.586 53.586 52.389 1.197 RESID 32 (A): CB 19.211 19.211 17.256 1.955 RESID 32 (A): H 8.403 8.403 9.150 -0.747 RESID 33 (G): N 100.820 100.820 106.747 -5.927 RESID 33 (G): CA 44.870 44.870 44.462 0.408 RESID 33 (G): H 7.258 7.258 7.818 -0.560 RESID 34 (G): N 108.312 108.312 105.806 2.506 RESID 34 (G): CA 46.437 46.437 44.579 1.858 RESID 34 (G): H 8.978 8.978 8.280 0.698 RESID 35 (K): N 119.929 119.929 117.585 2.344 RESID 35 (K): HA 4.594 4.594 4.842 -0.248 RESID 35 (K): CA 54.655 54.655 54.863 -0.208 RESID 35 (K): CB 37.284 37.284 35.511 1.773 RESID 35 (K): H 8.756 8.756 8.608 0.148 RESID 36 (C): N 119.831 119.831 120.243 -0.412 RESID 36 (C): HA 5.364 5.364 5.656 -0.292 RESID 36 (C): CA 57.218 57.218 57.845 -0.627 RESID 36 (C): CB 44.150 44.150 26.936 17.214 RESID 36 (C): H 8.553 8.553 8.635 -0.082 RESID 37 (V): N 120.392 120.392 121.053 -0.661 RESID 37 (V): HA 4.764 4.764 4.801 -0.037 RESID 37 (V): CB 36.247 36.247 35.140 1.107 RESID 37 (V): H 9.587 9.587 8.894 0.693 RESID 38 (H): N 118.311 118.311 117.950 0.361 RESID 38 (H): HA 5.040 5.040 5.448 -0.408 RESID 38 (H): CA 53.975 53.975 52.836 1.139 RESID 38 (H): CB 29.480 29.480 31.742 -2.263 RESID 38 (H): H 8.698 8.698 7.377 1.321 RESID 39 (I): N 124.114 124.114 122.658 1.456 RESID 39 (I): HA 4.302 4.302 4.192 0.110 RESID 39 (I): CA 59.840 59.840 59.505 0.335 RESID 39 (I): CB 38.709 38.709 36.764 1.945 RESID 39 (I): H 8.969 8.969 8.274 0.695 RESID 40 (G): N 115.080 115.080 117.815 -2.735 RESID 40 (G): CA 46.226 46.226 47.401 -1.175 RESID 40 (G): H 8.715 8.715 8.932 -0.217 RESID 41 (Q): N 121.798 121.798 120.841 0.957 RESID 41 (Q): HA 4.304 4.304 4.438 -0.134 RESID 41 (Q): CA 55.650 55.650 55.235 0.415 RESID 41 (Q): CB 28.480 28.480 29.529 -1.049 RESID 41 (Q): H 8.672 8.672 8.163 0.509 RESID 42 (S): N 114.462 114.462 117.147 -2.685 RESID 42 (S): HA 4.347 4.347 4.373 -0.026 RESID 42 (S): CA 58.072 58.072 60.070 -1.998 RESID 42 (S): CB 64.037 64.037 63.525 0.512 RESID 42 (S): H 7.725 7.725 8.800 -1.075 RESID 43 (L): N 124.166 124.166 119.300 4.866 RESID 43 (L): HA 3.950 3.950 3.829 0.121 RESID 43 (L): CA 55.295 55.295 55.668 -0.373 RESID 43 (L): CB 41.400 41.400 40.867 0.533 RESID 43 (L): H 8.576 8.576 8.087 0.489 RESID 44 (D): N 118.797 118.797 118.901 -0.104 RESID 44 (D): HA 4.731 4.731 4.725 0.006 RESID 44 (D): CB 39.979 39.979 42.078 -2.099 RESID 44 (D): H 8.163 8.163 7.950 0.213 RESID 45 (F): N 123.595 123.595 123.566 0.029 RESID 45 (F): HA 4.920 4.920 5.216 -0.296 RESID 45 (F): CA 57.607 57.607 57.445 0.162 RESID 45 (F): CB 40.083 40.083 40.082 0.001 RESID 45 (F): H 9.042 9.042 8.886 0.156 RESID 46 (V): N 119.357 119.357 116.835 2.522 RESID 46 (V): HA 4.693 4.693 4.738 -0.045 RESID 46 (V): CA 59.915 59.915 59.784 0.131 RESID 46 (V): CB 34.666 34.666 35.224 -0.558 RESID 46 (V): H 9.555 9.555 8.985 0.570 RESID 47 (C): N 122.793 122.793 124.061 -1.268 RESID 47 (C): HA 4.830 4.830 5.332 -0.502 RESID 47 (C): CB 38.730 38.730 26.488 12.242 RESID 47 (C): H 9.044 9.044 8.418 0.626 RESID 48 (V): N 129.864 129.864 126.128 3.736 RESID 48 (V): HA 4.533 4.533 4.950 -0.417 RESID 48 (V): CA 59.817 59.817 59.382 0.435 RESID 48 (V): CB 34.398 34.398 35.901 -1.503 RESID 48 (V): H 8.616 8.616 8.296 0.320 RESID 49 (C): N 121.329 121.329 122.942 -1.613 RESID 49 (C): HA 5.148 5.148 5.180 -0.032 RESID 49 (C): CA 50.429 50.429 57.252 -6.822 RESID 49 (C): CB 33.873 33.873 29.046 4.827 RESID 49 (C): H 8.652 8.652 8.384 0.268 RESID 50 (F): N 119.026 119.026 119.441 -0.415 RESID 50 (F): HA 4.949 4.949 5.053 -0.104 RESID 50 (F): CA 54.652 54.652 55.296 -0.644 RESID 50 (F): CB 40.593 40.593 42.056 -1.463 RESID 50 (F): H 8.472 8.472 8.969 -0.497 RESID 51 (P): HA 4.732 4.732 4.173 0.559 RESID 51 (P): CB 33.209 33.209 32.929 0.280 RESID 52 (K): N 119.951 119.951 120.449 -0.498 RESID 52 (K): HA 3.959 3.959 4.541 -0.582 RESID 52 (K): CA 57.670 57.670 57.677 -0.007 RESID 52 (K): CB 33.225 33.225 33.791 -0.566 RESID 52 (K): H 8.681 8.681 8.671 0.010 RESID 53 (Y): N 118.889 118.889 115.866 3.023 RESID 53 (Y): HA 4.471 4.471 4.784 -0.313 RESID 53 (Y): CA 58.049 58.049 55.553 2.496 RESID 53 (Y): CB 38.268 38.268 38.204 0.064 RESID 53 (Y): H 8.215 8.215 7.924 0.291 RESID 54 (Y): N 121.087 121.087 123.005 -1.918 RESID 54 (Y): HA 4.494 4.494 3.823 0.671 RESID 54 (Y): CA 58.101 58.101 59.253 -1.152 RESID 54 (Y): CB 39.611 39.611 38.839 0.772 RESID 54 (Y): H 7.919 7.919 7.758 0.161 N HA C CA CB H RESID 3 (I): 7.286 -0.112 ----- 0.679 -1.205 0.630 RESID 4 (D): 1.583 0.120 ----- -1.302 -0.199 0.118 RESID 5 (G): 2.042 ----- ----- 0.552 ----- 0.330 RESID 6 (R): -0.016 -0.237 ----- 1.686 1.087 0.210 RESID 7 (K): 1.300 -0.168 ----- ----- -0.089 -0.078 RESID 8 (P): ----- 0.161 ----- 0.682 -0.818 ----- RESID 9 (L): 3.131 -0.001 ----- -0.140 2.489 0.059 RESID 10 (L): 2.310 -0.266 ----- 1.043 -1.266 -0.091 RESID 11 (I): -0.691 -0.079 ----- 0.766 0.612 -0.107 RESID 12 (G): -1.134 ----- ----- -1.368 ----- -0.395 RESID 13 (T): -1.850 -0.132 ----- 2.109 -0.536 0.832 RESID 14 (C): -5.579 0.242 ----- -1.814 19.012 -0.232 RESID 15 (I): -1.517 -0.021 ----- -0.377 -0.778 -0.130 RESID 16 (E): 1.438 -0.336 ----- 1.171 -1.631 -0.656 RESID 17 (F): -5.521 -0.411 ----- -0.742 0.524 0.515 RESID 18 (P): ----- 0.388 ----- -0.340 -0.585 ----- RESID 19 (T): -0.913 -0.271 ----- 1.332 1.275 -0.317 RESID 20 (E): -0.610 -0.090 ----- 0.313 -0.313 0.199 RESID 21 (K): 1.568 0.060 ----- -0.421 0.841 -0.533 RESID 22 (C): 2.155 0.077 ----- -4.218 10.441 0.491 RESID 23 (N): -3.027 -0.373 ----- 1.448 1.604 -0.014 RESID 24 (K): -4.449 -0.052 ----- 0.160 0.830 -0.625 RESID 25 (T): 1.048 -0.253 ----- 0.663 0.198 -0.055 RESID 26 (C): 0.729 0.132 ----- -4.488 8.335 0.117 RESID 27 (I): 3.117 0.007 ----- 0.535 0.864 -0.169 RESID 28 (E): 1.595 0.092 ----- -0.539 -1.266 0.303 RESID 29 (S): 0.112 0.366 ----- -0.408 -0.018 -0.220 RESID 30 (N): -5.818 -0.076 ----- 0.691 -1.163 0.121 RESID 31 (F): -0.582 -0.138 ----- 1.242 -2.663 -0.176 RESID 32 (A): -4.351 -0.135 ----- 1.197 1.955 -0.747 RESID 33 (G): -5.927 ----- ----- 0.408 ----- -0.560 RESID 34 (G): 2.506 ----- ----- 1.858 ----- 0.698 RESID 35 (K): 2.344 -0.248 ----- -0.208 1.773 0.148 RESID 36 (C): -0.412 -0.292 ----- -0.627 17.214 -0.082 RESID 37 (V): -0.661 -0.037 ----- ----- 1.107 0.693 RESID 38 (H): 0.361 -0.408 ----- 1.139 -2.263 1.321 RESID 39 (I): 1.456 0.110 ----- 0.335 1.945 0.695 RESID 40 (G): -2.735 ----- ----- -1.175 ----- -0.217 RESID 41 (Q): 0.957 -0.134 ----- 0.415 -1.049 0.509 RESID 42 (S): -2.685 -0.026 ----- -1.998 0.512 -1.075 RESID 43 (L): 4.866 0.121 ----- -0.373 0.533 0.489 RESID 44 (D): -0.104 0.006 ----- ----- -2.099 0.213 RESID 45 (F): 0.029 -0.296 ----- 0.162 0.001 0.156 RESID 46 (V): 2.522 -0.045 ----- 0.131 -0.558 0.570 RESID 47 (C): -1.268 -0.502 ----- ----- 12.242 0.626 RESID 48 (V): 3.736 -0.417 ----- 0.435 -1.503 0.320 RESID 49 (C): -1.613 -0.032 ----- -6.822 4.827 0.268 RESID 50 (F): -0.415 -0.104 ----- -0.644 -1.463 -0.497 RESID 51 (P): ----- 0.559 ----- ----- 0.280 ----- RESID 52 (K): -0.498 -0.582 ----- -0.007 -0.566 0.010 RESID 53 (Y): 3.023 -0.313 ----- 2.496 0.064 0.291 RESID 54 (Y): -1.918 0.671 ----- -1.152 0.772 0.161 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 50 Average Difference: 0.014 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 53 Average Difference: 0.072 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.675 ppm Count: 47 Average Difference: 0.117 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 4.723 ppm Count: 48 Average Difference: -1.430 +/- 4.550 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 50 Average Difference: -0.096 +/- 0.465 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 119.667 3.877 RESID 2 (D): HA 4.698 4.698 4.420 0.278 RESID 2 (D): CB 39.907 39.907 40.172 -0.265 RESID 2 (D): H 8.843 8.843 8.437 0.406 RESID 3 (I): N 121.633 121.633 119.882 1.751 RESID 3 (I): HA 4.158 4.158 4.203 -0.045 RESID 3 (I): CA 61.110 61.110 60.338 0.772 RESID 3 (I): CB 39.038 39.038 38.908 0.130 RESID 3 (I): H 8.356 8.356 7.732 0.624 RESID 4 (D): N 124.028 124.028 127.129 -3.101 RESID 4 (D): HA 4.627 4.627 4.497 0.130 RESID 4 (D): CA 53.776 53.776 55.343 -1.567 RESID 4 (D): CB 40.216 40.216 41.341 -1.125 RESID 4 (D): H 8.460 8.460 8.701 -0.241 RESID 5 (G): N 110.531 110.531 107.953 2.578 RESID 5 (G): CA 45.714 45.714 45.329 0.385 RESID 5 (G): H 8.405 8.405 8.178 0.227 RESID 6 (R): N 119.193 119.193 117.608 1.585 RESID 6 (R): HA 4.347 4.347 4.549 -0.202 RESID 6 (R): CA 56.247 56.247 54.822 1.425 RESID 6 (R): CB 31.089 31.089 29.956 1.133 RESID 6 (R): H 8.128 8.128 8.380 -0.252 RESID 7 (K): N 120.971 120.971 119.456 1.515 RESID 7 (K): HA 4.769 4.769 4.834 -0.065 RESID 7 (K): CB 33.230 33.230 34.119 -0.889 RESID 7 (K): H 7.984 7.984 7.776 0.208 RESID 8 (P): HA 4.538 4.538 4.401 0.137 RESID 8 (P): CA 63.203 63.203 62.462 0.741 RESID 8 (P): CB 31.855 31.855 32.231 -0.376 RESID 9 (L): N 123.948 123.948 122.711 1.237 RESID 9 (L): HA 4.487 4.487 4.508 -0.021 RESID 9 (L): CA 53.511 53.511 53.154 0.357 RESID 9 (L): CB 46.759 46.759 44.232 2.527 RESID 9 (L): H 7.801 7.801 7.760 0.041 RESID 10 (L): N 130.176 130.176 127.893 2.283 RESID 10 (L): HA 4.554 4.554 4.719 -0.165 RESID 10 (L): CA 55.471 55.471 54.890 0.581 RESID 10 (L): CB 42.103 42.103 43.434 -1.331 RESID 10 (L): H 8.422 8.422 8.567 -0.145 RESID 11 (I): N 120.839 120.839 120.147 0.692 RESID 11 (I): HA 4.386 4.386 4.457 -0.071 RESID 11 (I): CA 61.531 61.531 60.811 0.720 RESID 11 (I): CB 39.357 39.357 39.157 0.200 RESID 11 (I): H 8.289 8.289 8.620 -0.331 RESID 12 (G): N 106.385 106.385 106.899 -0.514 RESID 12 (G): CA 44.743 44.743 45.587 -0.843 RESID 12 (G): H 7.125 7.125 7.464 -0.339 RESID 13 (T): N 110.566 110.566 111.087 -0.521 RESID 13 (T): HA 4.676 4.676 4.902 -0.226 RESID 13 (T): CA 62.119 62.119 60.168 1.951 RESID 13 (T): CB 71.115 71.115 71.590 -0.475 RESID 13 (T): H 9.046 9.046 8.219 0.827 RESID 14 (C): N 117.216 117.216 122.324 -5.108 RESID 14 (C): HA 4.900 4.900 4.668 0.232 RESID 14 (C): CA 58.201 58.201 61.957 -3.756 RESID 14 (C): CB 44.631 44.631 26.010 18.621 RESID 14 (C): H 8.436 8.436 8.832 -0.396 RESID 15 (I): N 118.247 118.247 119.714 -1.467 RESID 15 (I): HA 3.886 3.886 3.912 -0.026 RESID 15 (I): CA 63.301 63.301 63.861 -0.560 RESID 15 (I): CB 37.496 37.496 37.073 0.423 RESID 15 (I): H 7.244 7.244 7.711 -0.467 RESID 16 (E): N 119.649 119.649 118.098 1.551 RESID 16 (E): HA 3.833 3.833 4.315 -0.482 RESID 16 (E): CA 57.902 57.902 57.443 0.459 RESID 16 (E): CB 28.781 28.781 31.150 -2.369 RESID 16 (E): H 7.066 7.066 8.086 -1.020 RESID 17 (F): N 114.996 114.996 121.072 -6.076 RESID 17 (F): HA 4.564 4.564 5.010 -0.446 RESID 17 (F): CA 54.528 54.528 55.702 -1.174 RESID 17 (F): CB 39.890 39.890 39.491 0.399 RESID 17 (F): H 8.148 8.148 8.611 -0.463 RESID 18 (P): HA 4.853 4.853 4.639 0.214 RESID 18 (P): CA 62.917 62.917 63.286 -0.369 RESID 18 (P): CB 31.868 31.868 32.398 -0.530 RESID 19 (T): N 114.536 114.536 111.642 2.894 RESID 19 (T): HA 3.650 3.650 3.937 -0.287 RESID 19 (T): CA 68.731 68.731 66.912 1.819 RESID 19 (T): CB 69.792 69.792 68.727 1.065 RESID 19 (T): H 8.370 8.370 8.577 -0.207 RESID 20 (E): N 120.374 120.374 120.403 -0.029 RESID 20 (E): HA 4.193 4.193 4.192 0.001 RESID 20 (E): CA 60.045 60.045 59.738 0.307 RESID 20 (E): CB 28.256 28.256 28.687 -0.431 RESID 20 (E): H 9.038 9.038 8.963 0.075 RESID 21 (K): N 122.432 122.432 120.845 1.587 RESID 21 (K): HA 4.165 4.165 4.119 0.046 RESID 21 (K): CA 59.210 59.210 58.957 0.253 RESID 21 (K): CB 33.127 33.127 32.261 0.866 RESID 21 (K): H 7.622 7.622 7.969 -0.347 RESID 22 (C): N 121.466 121.466 120.091 1.375 RESID 22 (C): HA 4.085 4.085 4.290 -0.205 RESID 22 (C): CA 58.769 58.769 62.142 -3.373 RESID 22 (C): CB 36.594 36.594 26.048 10.546 RESID 22 (C): H 9.356 9.356 8.761 0.595 RESID 23 (N): N 115.604 115.604 118.956 -3.352 RESID 23 (N): HA 4.045 4.045 4.497 -0.452 RESID 23 (N): CA 57.867 57.867 56.393 1.474 RESID 23 (N): CB 39.304 39.304 37.761 1.543 RESID 23 (N): H 7.925 7.925 8.118 -0.193 RESID 24 (K): N 116.665 116.665 121.246 -4.581 RESID 24 (K): HA 3.912 3.912 3.984 -0.072 RESID 24 (K): CA 59.909 59.909 59.949 -0.040 RESID 24 (K): CB 33.035 33.035 32.296 0.739 RESID 24 (K): H 7.955 7.955 8.441 -0.486 RESID 25 (T): N 116.759 116.759 115.678 1.081 RESID 25 (T): HA 3.859 3.859 4.130 -0.271 RESID 25 (T): CA 67.243 67.243 66.763 0.480 RESID 25 (T): CB 68.752 68.752 68.572 0.180 RESID 25 (T): H 8.518 8.518 8.645 -0.127 RESID 26 (C): N 121.616 121.616 120.938 0.678 RESID 26 (C): HA 4.259 4.259 4.134 0.125 RESID 26 (C): CA 57.603 57.603 61.332 -3.729 RESID 26 (C): CB 34.189 34.189 25.832 8.357 RESID 26 (C): H 8.062 8.062 7.642 0.420 RESID 27 (I): N 124.036 124.036 120.001 4.035 RESID 27 (I): HA 4.154 4.154 4.164 -0.010 RESID 27 (I): CA 65.260 65.260 64.546 0.714 RESID 27 (I): CB 38.035 38.035 36.954 1.081 RESID 27 (I): H 8.313 8.313 8.476 -0.163 RESID 28 (E): N 121.780 121.780 120.805 0.975 RESID 28 (E): HA 4.194 4.194 4.194 0.000 RESID 28 (E): CA 58.497 58.497 58.814 -0.317 RESID 28 (E): CB 27.957 27.957 29.282 -1.325 RESID 28 (E): H 8.312 8.312 8.058 0.254 RESID 29 (S): N 114.001 114.001 113.301 0.700 RESID 29 (S): HA 4.661 4.661 4.408 0.253 RESID 29 (S): CA 58.377 58.377 59.304 -0.927 RESID 29 (S): CB 63.484 63.484 63.069 0.415 RESID 29 (S): H 7.459 7.459 7.678 -0.219 RESID 30 (N): N 112.213 112.213 113.349 -1.136 RESID 30 (N): HA 4.427 4.427 4.550 -0.123 RESID 30 (N): CA 55.041 55.041 54.573 0.468 RESID 30 (N): CB 36.344 36.344 36.659 -0.315 RESID 30 (N): H 8.067 8.067 7.913 0.154 RESID 31 (F): N 116.306 116.306 118.737 -2.431 RESID 31 (F): HA 4.574 4.574 4.658 -0.084 RESID 31 (F): CA 57.969 57.969 57.268 0.701 RESID 31 (F): CB 38.699 38.699 40.128 -1.429 RESID 31 (F): H 7.861 7.861 7.975 -0.114 RESID 32 (A): N 121.103 121.103 122.383 -1.280 RESID 32 (A): HA 4.191 4.191 4.457 -0.266 RESID 32 (A): CA 53.586 53.586 53.527 0.059 RESID 32 (A): CB 19.211 19.211 19.698 -0.487 RESID 32 (A): H 8.403 8.403 8.840 -0.437 RESID 33 (G): N 100.820 100.820 103.531 -2.711 RESID 33 (G): CA 44.870 44.870 45.205 -0.335 RESID 33 (G): H 7.258 7.258 7.617 -0.359 RESID 34 (G): N 108.312 108.312 105.303 3.009 RESID 34 (G): CA 46.437 46.437 44.275 2.162 RESID 34 (G): H 8.978 8.978 8.321 0.657 RESID 35 (K): N 119.929 119.929 117.054 2.875 RESID 35 (K): HA 4.594 4.594 4.801 -0.207 RESID 35 (K): CA 54.655 54.655 54.863 -0.208 RESID 35 (K): CB 37.284 37.284 35.212 2.072 RESID 35 (K): H 8.756 8.756 8.127 0.629 RESID 36 (C): N 119.831 119.831 119.724 0.107 RESID 36 (C): HA 5.364 5.364 5.536 -0.172 RESID 36 (C): CA 57.218 57.218 58.291 -1.073 RESID 36 (C): CB 44.150 44.150 26.682 17.468 RESID 36 (C): H 8.553 8.553 8.491 0.062 RESID 37 (V): N 120.392 120.392 121.527 -1.135 RESID 37 (V): HA 4.764 4.764 4.398 0.366 RESID 37 (V): CB 36.247 36.247 34.569 1.677 RESID 37 (V): H 9.587 9.587 8.310 1.277 RESID 38 (H): N 118.311 118.311 117.570 0.741 RESID 38 (H): HA 5.040 5.040 5.716 -0.676 RESID 38 (H): CA 53.975 53.975 53.111 0.864 RESID 38 (H): CB 29.480 29.480 31.846 -2.366 RESID 38 (H): H 8.698 8.698 7.698 1.000 RESID 39 (I): N 124.114 124.114 121.075 3.039 RESID 39 (I): HA 4.302 4.302 4.198 0.104 RESID 39 (I): CA 59.840 59.840 61.103 -1.263 RESID 39 (I): CB 38.709 38.709 40.402 -1.693 RESID 39 (I): H 8.969 8.969 8.703 0.266 RESID 40 (G): N 115.080 115.080 114.924 0.156 RESID 40 (G): CA 46.226 46.226 45.528 0.699 RESID 40 (G): H 8.715 8.715 8.956 -0.241 RESID 41 (Q): N 121.798 121.798 115.657 6.141 RESID 41 (Q): HA 4.304 4.304 3.952 0.352 RESID 41 (Q): CA 55.650 55.650 56.827 -1.177 RESID 41 (Q): CB 28.480 28.480 26.768 1.712 RESID 41 (Q): H 8.672 8.672 8.622 0.050 RESID 42 (S): N 114.462 114.462 113.843 0.619 RESID 42 (S): HA 4.347 4.347 4.380 -0.033 RESID 42 (S): CA 58.072 58.072 59.618 -1.546 RESID 42 (S): CB 64.037 64.037 63.671 0.366 RESID 42 (S): H 7.725 7.725 8.072 -0.347 RESID 43 (L): N 124.166 124.166 119.338 4.828 RESID 43 (L): HA 3.950 3.950 4.245 -0.295 RESID 43 (L): CA 55.295 55.295 55.665 -0.370 RESID 43 (L): CB 41.400 41.400 40.902 0.498 RESID 43 (L): H 8.576 8.576 8.101 0.475 RESID 44 (D): N 118.797 118.797 119.863 -1.066 RESID 44 (D): HA 4.731 4.731 4.867 -0.136 RESID 44 (D): CB 39.979 39.979 41.855 -1.876 RESID 44 (D): H 8.163 8.163 8.171 -0.008 RESID 45 (F): N 123.595 123.595 125.101 -1.506 RESID 45 (F): HA 4.920 4.920 5.128 -0.208 RESID 45 (F): CA 57.607 57.607 55.446 2.161 RESID 45 (F): CB 40.083 40.083 39.417 0.666 RESID 45 (F): H 9.042 9.042 8.981 0.061 RESID 46 (V): N 119.357 119.357 119.274 0.083 RESID 46 (V): HA 4.693 4.693 4.786 -0.093 RESID 46 (V): CA 59.915 59.915 59.275 0.640 RESID 46 (V): CB 34.666 34.666 33.746 0.920 RESID 46 (V): H 9.555 9.555 8.530 1.025 RESID 47 (C): N 122.793 122.793 125.908 -3.115 RESID 47 (C): HA 4.830 4.830 5.330 -0.500 RESID 47 (C): CB 38.730 38.730 26.724 12.006 RESID 47 (C): H 9.044 9.044 8.756 0.288 RESID 48 (V): N 129.864 129.864 127.837 2.027 RESID 48 (V): HA 4.533 4.533 4.779 -0.246 RESID 48 (V): CA 59.817 59.817 59.279 0.538 RESID 48 (V): CB 34.398 34.398 35.644 -1.246 RESID 48 (V): H 8.616 8.616 8.071 0.545 RESID 49 (C): N 121.329 121.329 123.956 -2.627 RESID 49 (C): HA 5.148 5.148 5.036 0.112 RESID 49 (C): CA 50.429 50.429 56.677 -6.248 RESID 49 (C): CB 33.873 33.873 29.034 4.839 RESID 49 (C): H 8.652 8.652 8.258 0.394 RESID 50 (F): N 119.026 119.026 120.681 -1.655 RESID 50 (F): HA 4.949 4.949 5.035 -0.086 RESID 50 (F): CA 54.652 54.652 54.838 -0.186 RESID 50 (F): CB 40.593 40.593 41.721 -1.128 RESID 50 (F): H 8.472 8.472 8.950 -0.478 RESID 51 (P): HA 4.732 4.732 4.453 0.279 RESID 51 (P): CB 33.209 33.209 33.029 0.180 RESID 52 (K): N 119.951 119.951 121.260 -1.309 RESID 52 (K): HA 3.959 3.959 4.001 -0.042 RESID 52 (K): CA 57.670 57.670 58.757 -1.087 RESID 52 (K): CB 33.225 33.225 32.073 1.152 RESID 52 (K): H 8.681 8.681 8.558 0.123 RESID 53 (Y): N 118.889 118.889 116.543 2.346 RESID 53 (Y): HA 4.471 4.471 4.641 -0.170 RESID 53 (Y): CA 58.049 58.049 56.351 1.698 RESID 53 (Y): CB 38.268 38.268 37.257 1.011 RESID 53 (Y): H 8.215 8.215 7.779 0.436 RESID 54 (Y): N 121.087 121.087 121.906 -0.819 RESID 54 (Y): HA 4.494 4.494 4.491 0.003 RESID 54 (Y): CA 58.101 58.101 59.248 -1.147 RESID 54 (Y): CB 39.611 39.611 38.894 0.717 RESID 54 (Y): H 7.919 7.919 7.646 0.273 N HA C CA CB H RESID 3 (I): 1.751 -0.045 ----- 0.772 0.130 0.624 RESID 4 (D): -3.101 0.130 ----- -1.567 -1.125 -0.241 RESID 5 (G): 2.578 ----- ----- 0.385 ----- 0.227 RESID 6 (R): 1.585 -0.202 ----- 1.425 1.133 -0.252 RESID 7 (K): 1.515 -0.065 ----- ----- -0.889 0.208 RESID 8 (P): ----- 0.137 ----- 0.741 -0.376 ----- RESID 9 (L): 1.237 -0.021 ----- 0.357 2.527 0.041 RESID 10 (L): 2.283 -0.165 ----- 0.581 -1.331 -0.145 RESID 11 (I): 0.692 -0.071 ----- 0.720 0.200 -0.331 RESID 12 (G): -0.514 ----- ----- -0.843 ----- -0.339 RESID 13 (T): -0.521 -0.226 ----- 1.951 -0.475 0.827 RESID 14 (C): -5.108 0.232 ----- -3.756 18.621 -0.396 RESID 15 (I): -1.467 -0.026 ----- -0.560 0.423 -0.467 RESID 16 (E): 1.551 -0.482 ----- 0.459 -2.369 -1.020 RESID 17 (F): -6.076 -0.446 ----- -1.174 0.399 -0.463 RESID 18 (P): ----- 0.214 ----- -0.369 -0.530 ----- RESID 19 (T): 2.894 -0.287 ----- 1.819 1.065 -0.207 RESID 20 (E): -0.029 0.001 ----- 0.307 -0.431 0.075 RESID 21 (K): 1.587 0.046 ----- 0.253 0.866 -0.347 RESID 22 (C): 1.375 -0.205 ----- -3.373 10.546 0.595 RESID 23 (N): -3.352 -0.452 ----- 1.474 1.543 -0.193 RESID 24 (K): -4.581 -0.072 ----- -0.040 0.739 -0.486 RESID 25 (T): 1.081 -0.271 ----- 0.480 0.180 -0.127 RESID 26 (C): 0.678 0.125 ----- -3.729 8.357 0.420 RESID 27 (I): 4.035 -0.010 ----- 0.714 1.081 -0.163 RESID 28 (E): 0.975 0.000 ----- -0.317 -1.325 0.254 RESID 29 (S): 0.700 0.253 ----- -0.927 0.415 -0.219 RESID 30 (N): -1.136 -0.123 ----- 0.468 -0.315 0.154 RESID 31 (F): -2.431 -0.084 ----- 0.701 -1.429 -0.114 RESID 32 (A): -1.280 -0.266 ----- 0.059 -0.487 -0.437 RESID 33 (G): -2.711 ----- ----- -0.335 ----- -0.359 RESID 34 (G): 3.009 ----- ----- 2.162 ----- 0.657 RESID 35 (K): 2.875 -0.207 ----- -0.208 2.072 0.629 RESID 36 (C): 0.107 -0.172 ----- -1.073 17.468 0.062 RESID 37 (V): -1.135 0.366 ----- ----- 1.677 1.277 RESID 38 (H): 0.741 -0.676 ----- 0.864 -2.366 1.000 RESID 39 (I): 3.039 0.104 ----- -1.263 -1.693 0.266 RESID 40 (G): 0.156 ----- ----- 0.699 ----- -0.241 RESID 41 (Q): 6.141 0.352 ----- -1.177 1.712 0.050 RESID 42 (S): 0.619 -0.033 ----- -1.546 0.366 -0.347 RESID 43 (L): 4.828 -0.295 ----- -0.370 0.498 0.475 RESID 44 (D): -1.066 -0.136 ----- ----- -1.876 -0.008 RESID 45 (F): -1.506 -0.208 ----- 2.161 0.666 0.061 RESID 46 (V): 0.083 -0.093 ----- 0.640 0.920 1.025 RESID 47 (C): -3.115 -0.500 ----- ----- 12.006 0.288 RESID 48 (V): 2.027 -0.246 ----- 0.538 -1.246 0.545 RESID 49 (C): -2.627 0.112 ----- -6.248 4.839 0.394 RESID 50 (F): -1.655 -0.086 ----- -0.186 -1.128 -0.478 RESID 51 (P): ----- 0.279 ----- ----- 0.180 ----- RESID 52 (K): -1.309 -0.042 ----- -1.087 1.152 0.123 RESID 53 (Y): 2.346 -0.170 ----- 1.698 1.011 0.436 RESID 54 (Y): -0.819 0.003 ----- -1.147 0.717 0.273 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 50 Average Difference: -0.217 +/- 2.545 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 53 Average Difference: 0.078 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 47 Average Difference: 0.189 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 4.696 ppm Count: 48 Average Difference: -1.539 +/- 4.484 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 50 Average Difference: -0.080 +/- 0.464 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 122.179 1.365 RESID 2 (D): HA 4.698 4.698 4.556 0.142 RESID 2 (D): CB 39.907 39.907 41.204 -1.297 RESID 2 (D): H 8.843 8.843 8.440 0.403 RESID 3 (I): N 121.633 121.633 121.521 0.112 RESID 3 (I): HA 4.158 4.158 4.010 0.148 RESID 3 (I): CA 61.110 61.110 60.483 0.627 RESID 3 (I): CB 39.038 39.038 36.322 2.716 RESID 3 (I): H 8.356 8.356 7.635 0.721 RESID 4 (D): N 124.028 124.028 128.558 -4.530 RESID 4 (D): HA 4.627 4.627 4.420 0.207 RESID 4 (D): CA 53.776 53.776 55.052 -1.276 RESID 4 (D): CB 40.216 40.216 41.441 -1.225 RESID 4 (D): H 8.460 8.460 8.028 0.432 RESID 5 (G): N 110.531 110.531 107.602 2.929 RESID 5 (G): CA 45.714 45.714 45.595 0.119 RESID 5 (G): H 8.405 8.405 8.380 0.025 RESID 6 (R): N 119.193 119.193 118.901 0.292 RESID 6 (R): HA 4.347 4.347 4.293 0.054 RESID 6 (R): CA 56.247 56.247 54.628 1.619 RESID 6 (R): CB 31.089 31.089 29.629 1.460 RESID 6 (R): H 8.128 8.128 8.028 0.100 RESID 7 (K): N 120.971 120.971 120.134 0.837 RESID 7 (K): HA 4.769 4.769 4.650 0.119 RESID 7 (K): CB 33.230 33.230 32.212 1.018 RESID 7 (K): H 7.984 7.984 7.594 0.390 RESID 8 (P): HA 4.538 4.538 4.327 0.211 RESID 8 (P): CA 63.203 63.203 62.689 0.514 RESID 8 (P): CB 31.855 31.855 32.025 -0.170 RESID 9 (L): N 123.948 123.948 123.674 0.274 RESID 9 (L): HA 4.487 4.487 4.503 -0.016 RESID 9 (L): CA 53.511 53.511 53.364 0.148 RESID 9 (L): CB 46.759 46.759 43.990 2.769 RESID 9 (L): H 7.801 7.801 7.926 -0.125 RESID 10 (L): N 130.176 130.176 128.124 2.052 RESID 10 (L): HA 4.554 4.554 4.995 -0.441 RESID 10 (L): CA 55.471 55.471 54.257 1.214 RESID 10 (L): CB 42.103 42.103 43.209 -1.106 RESID 10 (L): H 8.422 8.422 8.553 -0.131 RESID 11 (I): N 120.839 120.839 122.125 -1.286 RESID 11 (I): HA 4.386 4.386 4.508 -0.122 RESID 11 (I): CA 61.531 61.531 61.031 0.500 RESID 11 (I): CB 39.357 39.357 38.623 0.734 RESID 11 (I): H 8.289 8.289 8.452 -0.163 RESID 12 (G): N 106.385 106.385 106.908 -0.523 RESID 12 (G): CA 44.743 44.743 45.739 -0.996 RESID 12 (G): H 7.125 7.125 7.846 -0.721 RESID 13 (T): N 110.566 110.566 111.337 -0.771 RESID 13 (T): HA 4.676 4.676 4.919 -0.243 RESID 13 (T): CA 62.119 62.119 60.182 1.937 RESID 13 (T): CB 71.115 71.115 71.744 -0.629 RESID 13 (T): H 9.046 9.046 8.136 0.910 RESID 14 (C): N 117.216 117.216 121.071 -3.855 RESID 14 (C): HA 4.900 4.900 4.719 0.181 RESID 14 (C): CA 58.201 58.201 61.050 -2.849 RESID 14 (C): CB 44.631 44.631 25.927 18.704 RESID 14 (C): H 8.436 8.436 8.541 -0.105 RESID 15 (I): N 118.247 118.247 115.824 2.423 RESID 15 (I): HA 3.886 3.886 3.988 -0.102 RESID 15 (I): CA 63.301 63.301 63.452 -0.151 RESID 15 (I): CB 37.496 37.496 37.791 -0.295 RESID 15 (I): H 7.244 7.244 8.001 -0.757 RESID 16 (E): N 119.649 119.649 118.171 1.478 RESID 16 (E): HA 3.833 3.833 4.215 -0.382 RESID 16 (E): CA 57.902 57.902 56.214 1.688 RESID 16 (E): CB 28.781 28.781 31.167 -2.386 RESID 16 (E): H 7.066 7.066 7.782 -0.716 RESID 17 (F): N 114.996 114.996 122.324 -7.328 RESID 17 (F): HA 4.564 4.564 5.015 -0.451 RESID 17 (F): CA 54.528 54.528 55.056 -0.528 RESID 17 (F): CB 39.890 39.890 38.912 0.978 RESID 17 (F): H 8.148 8.148 8.474 -0.326 RESID 18 (P): HA 4.853 4.853 4.556 0.297 RESID 18 (P): CA 62.917 62.917 62.755 0.162 RESID 18 (P): CB 31.868 31.868 32.668 -0.800 RESID 19 (T): N 114.536 114.536 114.141 0.395 RESID 19 (T): HA 3.650 3.650 3.948 -0.298 RESID 19 (T): CA 68.731 68.731 68.191 0.540 RESID 19 (T): CB 69.792 69.792 68.724 1.068 RESID 19 (T): H 8.370 8.370 8.626 -0.256 RESID 20 (E): N 120.374 120.374 121.177 -0.803 RESID 20 (E): HA 4.193 4.193 4.192 0.001 RESID 20 (E): CA 60.045 60.045 59.656 0.389 RESID 20 (E): CB 28.256 28.256 28.774 -0.518 RESID 20 (E): H 9.038 9.038 8.809 0.229 RESID 21 (K): N 122.432 122.432 119.883 2.549 RESID 21 (K): HA 4.165 4.165 4.154 0.011 RESID 21 (K): CA 59.210 59.210 58.979 0.231 RESID 21 (K): CB 33.127 33.127 32.300 0.827 RESID 21 (K): H 7.622 7.622 8.173 -0.551 RESID 22 (C): N 121.466 121.466 120.348 1.118 RESID 22 (C): HA 4.085 4.085 4.085 0.000 RESID 22 (C): CA 58.769 58.769 61.825 -3.057 RESID 22 (C): CB 36.594 36.594 26.023 10.571 RESID 22 (C): H 9.356 9.356 8.689 0.667 RESID 23 (N): N 115.604 115.604 118.398 -2.794 RESID 23 (N): HA 4.045 4.045 4.482 -0.437 RESID 23 (N): CA 57.867 57.867 56.327 1.540 RESID 23 (N): CB 39.304 39.304 37.856 1.448 RESID 23 (N): H 7.925 7.925 8.102 -0.177 RESID 24 (K): N 116.665 116.665 121.396 -4.731 RESID 24 (K): HA 3.912 3.912 3.949 -0.037 RESID 24 (K): CA 59.909 59.909 59.772 0.137 RESID 24 (K): CB 33.035 33.035 32.334 0.701 RESID 24 (K): H 7.955 7.955 7.759 0.196 RESID 25 (T): N 116.759 116.759 112.560 4.199 RESID 25 (T): HA 3.859 3.859 3.968 -0.109 RESID 25 (T): CA 67.243 67.243 66.013 1.230 RESID 25 (T): CB 68.752 68.752 68.335 0.417 RESID 25 (T): H 8.518 8.518 8.338 0.180 RESID 26 (C): N 121.616 121.616 120.745 0.871 RESID 26 (C): HA 4.259 4.259 4.198 0.061 RESID 26 (C): CA 57.603 57.603 60.615 -3.012 RESID 26 (C): CB 34.189 34.189 25.766 8.423 RESID 26 (C): H 8.062 8.062 7.386 0.676 RESID 27 (I): N 124.036 124.036 120.569 3.467 RESID 27 (I): HA 4.154 4.154 3.905 0.249 RESID 27 (I): CA 65.260 65.260 64.840 0.420 RESID 27 (I): CB 38.035 38.035 37.105 0.930 RESID 27 (I): H 8.313 8.313 8.514 -0.201 RESID 28 (E): N 121.780 121.780 120.966 0.814 RESID 28 (E): HA 4.194 4.194 4.105 0.089 RESID 28 (E): CA 58.497 58.497 59.052 -0.555 RESID 28 (E): CB 27.957 27.957 29.289 -1.332 RESID 28 (E): H 8.312 8.312 8.497 -0.185 RESID 29 (S): N 114.001 114.001 113.376 0.625 RESID 29 (S): HA 4.661 4.661 4.272 0.389 RESID 29 (S): CA 58.377 58.377 58.737 -0.360 RESID 29 (S): CB 63.484 63.484 63.049 0.435 RESID 29 (S): H 7.459 7.459 7.687 -0.228 RESID 30 (N): N 112.213 112.213 116.721 -4.508 RESID 30 (N): HA 4.427 4.427 4.549 -0.122 RESID 30 (N): CA 55.041 55.041 54.779 0.262 RESID 30 (N): CB 36.344 36.344 37.513 -1.169 RESID 30 (N): H 8.067 8.067 7.947 0.120 RESID 31 (F): N 116.306 116.306 117.104 -0.798 RESID 31 (F): HA 4.574 4.574 4.549 0.025 RESID 31 (F): CA 57.969 57.969 57.339 0.630 RESID 31 (F): CB 38.699 38.699 39.915 -1.216 RESID 31 (F): H 7.861 7.861 7.962 -0.101 RESID 32 (A): N 121.103 121.103 122.586 -1.483 RESID 32 (A): HA 4.191 4.191 4.184 0.007 RESID 32 (A): CA 53.586 53.586 53.837 -0.251 RESID 32 (A): CB 19.211 19.211 19.346 -0.135 RESID 32 (A): H 8.403 8.403 8.840 -0.437 RESID 33 (G): N 100.820 100.820 103.489 -2.669 RESID 33 (G): CA 44.870 44.870 45.211 -0.341 RESID 33 (G): H 7.258 7.258 7.600 -0.342 RESID 34 (G): N 108.312 108.312 105.454 2.858 RESID 34 (G): CA 46.437 46.437 44.131 2.306 RESID 34 (G): H 8.978 8.978 8.403 0.575 RESID 35 (K): N 119.929 119.929 116.549 3.380 RESID 35 (K): HA 4.594 4.594 4.863 -0.269 RESID 35 (K): CA 54.655 54.655 54.780 -0.125 RESID 35 (K): CB 37.284 37.284 35.439 1.845 RESID 35 (K): H 8.756 8.756 8.085 0.671 RESID 36 (C): N 119.831 119.831 120.389 -0.558 RESID 36 (C): HA 5.364 5.364 5.638 -0.274 RESID 36 (C): CA 57.218 57.218 58.924 -1.706 RESID 36 (C): CB 44.150 44.150 26.434 17.716 RESID 36 (C): H 8.553 8.553 8.700 -0.147 RESID 37 (V): N 120.392 120.392 123.419 -3.027 RESID 37 (V): HA 4.764 4.764 4.955 -0.191 RESID 37 (V): CB 36.247 36.247 34.698 1.549 RESID 37 (V): H 9.587 9.587 8.759 0.828 RESID 38 (H): N 118.311 118.311 117.970 0.341 RESID 38 (H): HA 5.040 5.040 5.469 -0.429 RESID 38 (H): CA 53.975 53.975 52.873 1.102 RESID 38 (H): CB 29.480 29.480 31.839 -2.359 RESID 38 (H): H 8.698 8.698 7.739 0.959 RESID 39 (I): N 124.114 124.114 122.306 1.808 RESID 39 (I): HA 4.302 4.302 4.155 0.147 RESID 39 (I): CA 59.840 59.840 59.537 0.303 RESID 39 (I): CB 38.709 38.709 36.981 1.728 RESID 39 (I): H 8.969 8.969 8.556 0.413 RESID 40 (G): N 115.080 115.080 118.109 -3.029 RESID 40 (G): CA 46.226 46.226 47.310 -1.084 RESID 40 (G): H 8.715 8.715 8.943 -0.228 RESID 41 (Q): N 121.798 121.798 121.886 -0.088 RESID 41 (Q): HA 4.304 4.304 4.467 -0.163 RESID 41 (Q): CA 55.650 55.650 55.545 0.105 RESID 41 (Q): CB 28.480 28.480 29.687 -1.207 RESID 41 (Q): H 8.672 8.672 8.183 0.489 RESID 42 (S): N 114.462 114.462 116.781 -2.319 RESID 42 (S): HA 4.347 4.347 4.454 -0.107 RESID 42 (S): CA 58.072 58.072 59.052 -0.980 RESID 42 (S): CB 64.037 64.037 63.601 0.436 RESID 42 (S): H 7.725 7.725 8.779 -1.054 RESID 43 (L): N 124.166 124.166 119.572 4.594 RESID 43 (L): HA 3.950 3.950 3.794 0.156 RESID 43 (L): CA 55.295 55.295 55.633 -0.339 RESID 43 (L): CB 41.400 41.400 40.958 0.442 RESID 43 (L): H 8.576 8.576 8.034 0.542 RESID 44 (D): N 118.797 118.797 118.864 -0.067 RESID 44 (D): HA 4.731 4.731 4.667 0.064 RESID 44 (D): CB 39.979 39.979 41.953 -1.974 RESID 44 (D): H 8.163 8.163 7.893 0.270 RESID 45 (F): N 123.595 123.595 124.261 -0.666 RESID 45 (F): HA 4.920 4.920 5.098 -0.178 RESID 45 (F): CA 57.607 57.607 57.409 0.198 RESID 45 (F): CB 40.083 40.083 39.579 0.504 RESID 45 (F): H 9.042 9.042 8.874 0.168 RESID 46 (V): N 119.357 119.357 117.503 1.854 RESID 46 (V): HA 4.693 4.693 4.884 -0.191 RESID 46 (V): CA 59.915 59.915 59.487 0.428 RESID 46 (V): CB 34.666 34.666 34.706 -0.040 RESID 46 (V): H 9.555 9.555 8.877 0.678 RESID 47 (C): N 122.793 122.793 124.800 -2.007 RESID 47 (C): HA 4.830 4.830 5.485 -0.655 RESID 47 (C): CB 38.730 38.730 26.749 11.981 RESID 47 (C): H 9.044 9.044 8.464 0.580 RESID 48 (V): N 129.864 129.864 128.941 0.923 RESID 48 (V): HA 4.533 4.533 4.981 -0.448 RESID 48 (V): CA 59.817 59.817 60.002 -0.185 RESID 48 (V): CB 34.398 34.398 36.483 -2.085 RESID 48 (V): H 8.616 8.616 8.058 0.558 RESID 49 (C): N 121.329 121.329 123.843 -2.514 RESID 49 (C): HA 5.148 5.148 5.193 -0.045 RESID 49 (C): CA 50.429 50.429 56.532 -6.103 RESID 49 (C): CB 33.873 33.873 28.832 5.041 RESID 49 (C): H 8.652 8.652 8.062 0.590 RESID 50 (F): N 119.026 119.026 120.634 -1.608 RESID 50 (F): HA 4.949 4.949 5.137 -0.188 RESID 50 (F): CA 54.652 54.652 55.180 -0.528 RESID 50 (F): CB 40.593 40.593 42.051 -1.458 RESID 50 (F): H 8.472 8.472 8.791 -0.319 RESID 51 (P): HA 4.732 4.732 4.195 0.537 RESID 51 (P): CB 33.209 33.209 32.905 0.304 RESID 52 (K): N 119.951 119.951 120.950 -0.999 RESID 52 (K): HA 3.959 3.959 3.713 0.246 RESID 52 (K): CA 57.670 57.670 58.321 -0.651 RESID 52 (K): CB 33.225 33.225 32.289 0.936 RESID 52 (K): H 8.681 8.681 8.211 0.470 RESID 53 (Y): N 118.889 118.889 114.422 4.467 RESID 53 (Y): HA 4.471 4.471 4.596 -0.125 RESID 53 (Y): CA 58.049 58.049 57.354 0.695 RESID 53 (Y): CB 38.268 38.268 38.721 -0.453 RESID 53 (Y): H 8.215 8.215 7.841 0.374 RESID 54 (Y): N 121.087 121.087 122.219 -1.132 RESID 54 (Y): HA 4.494 4.494 4.771 -0.277 RESID 54 (Y): CA 58.101 58.101 57.588 0.513 RESID 54 (Y): CB 39.611 39.611 39.166 0.445 RESID 54 (Y): H 7.919 7.919 7.921 -0.002 N HA C CA CB H RESID 3 (I): 0.112 0.148 ----- 0.627 2.716 0.721 RESID 4 (D): -4.530 0.207 ----- -1.276 -1.225 0.432 RESID 5 (G): 2.929 ----- ----- 0.119 ----- 0.025 RESID 6 (R): 0.292 0.054 ----- 1.619 1.460 0.100 RESID 7 (K): 0.837 0.119 ----- ----- 1.018 0.390 RESID 8 (P): ----- 0.211 ----- 0.514 -0.170 ----- RESID 9 (L): 0.274 -0.016 ----- 0.148 2.769 -0.125 RESID 10 (L): 2.052 -0.441 ----- 1.214 -1.106 -0.131 RESID 11 (I): -1.286 -0.122 ----- 0.500 0.734 -0.163 RESID 12 (G): -0.523 ----- ----- -0.996 ----- -0.721 RESID 13 (T): -0.771 -0.243 ----- 1.937 -0.629 0.910 RESID 14 (C): -3.855 0.181 ----- -2.849 18.704 -0.105 RESID 15 (I): 2.423 -0.102 ----- -0.151 -0.295 -0.757 RESID 16 (E): 1.478 -0.382 ----- 1.688 -2.386 -0.716 RESID 17 (F): -7.328 -0.451 ----- -0.528 0.978 -0.326 RESID 18 (P): ----- 0.297 ----- 0.162 -0.800 ----- RESID 19 (T): 0.395 -0.298 ----- 0.540 1.068 -0.256 RESID 20 (E): -0.803 0.001 ----- 0.389 -0.518 0.229 RESID 21 (K): 2.549 0.011 ----- 0.231 0.827 -0.551 RESID 22 (C): 1.118 0.000 ----- -3.057 10.571 0.667 RESID 23 (N): -2.794 -0.437 ----- 1.540 1.448 -0.177 RESID 24 (K): -4.731 -0.037 ----- 0.137 0.701 0.196 RESID 25 (T): 4.199 -0.109 ----- 1.230 0.417 0.180 RESID 26 (C): 0.871 0.061 ----- -3.012 8.423 0.676 RESID 27 (I): 3.467 0.249 ----- 0.420 0.930 -0.201 RESID 28 (E): 0.814 0.089 ----- -0.555 -1.332 -0.185 RESID 29 (S): 0.625 0.389 ----- -0.360 0.435 -0.228 RESID 30 (N): -4.508 -0.122 ----- 0.262 -1.169 0.120 RESID 31 (F): -0.798 0.025 ----- 0.630 -1.216 -0.101 RESID 32 (A): -1.483 0.007 ----- -0.251 -0.135 -0.437 RESID 33 (G): -2.669 ----- ----- -0.341 ----- -0.342 RESID 34 (G): 2.858 ----- ----- 2.306 ----- 0.575 RESID 35 (K): 3.380 -0.269 ----- -0.125 1.845 0.671 RESID 36 (C): -0.558 -0.274 ----- -1.706 17.716 -0.147 RESID 37 (V): -3.027 -0.191 ----- ----- 1.549 0.828 RESID 38 (H): 0.341 -0.429 ----- 1.102 -2.359 0.959 RESID 39 (I): 1.808 0.147 ----- 0.303 1.728 0.413 RESID 40 (G): -3.029 ----- ----- -1.084 ----- -0.228 RESID 41 (Q): -0.088 -0.163 ----- 0.105 -1.207 0.489 RESID 42 (S): -2.319 -0.107 ----- -0.980 0.436 -1.054 RESID 43 (L): 4.594 0.156 ----- -0.339 0.442 0.542 RESID 44 (D): -0.067 0.064 ----- ----- -1.974 0.270 RESID 45 (F): -0.666 -0.178 ----- 0.198 0.504 0.168 RESID 46 (V): 1.854 -0.191 ----- 0.428 -0.040 0.678 RESID 47 (C): -2.007 -0.655 ----- ----- 11.981 0.580 RESID 48 (V): 0.923 -0.448 ----- -0.185 -2.085 0.558 RESID 49 (C): -2.514 -0.045 ----- -6.103 5.041 0.590 RESID 50 (F): -1.608 -0.188 ----- -0.528 -1.458 -0.319 RESID 51 (P): ----- 0.537 ----- ----- 0.304 ----- RESID 52 (K): -0.999 0.246 ----- -0.651 0.936 0.470 RESID 53 (Y): 4.467 -0.125 ----- 0.695 -0.453 0.374 RESID 54 (Y): -1.132 -0.277 ----- 0.513 0.445 -0.002 DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 50 Average Difference: 0.161 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 53 Average Difference: 0.069 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 47 Average Difference: 0.117 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 4.754 ppm Count: 48 Average Difference: -1.547 +/- 4.543 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 50 Average Difference: -0.119 +/- 0.476 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.605 1.939 RESID 2 (D): HA 4.698 4.698 4.495 0.203 RESID 2 (D): CB 39.907 39.907 41.193 -1.286 RESID 2 (D): H 8.843 8.843 8.536 0.307 RESID 3 (I): N 121.633 121.633 122.586 -0.953 RESID 3 (I): HA 4.158 4.158 3.854 0.304 RESID 3 (I): CA 61.110 61.110 61.184 -0.074 RESID 3 (I): CB 39.038 39.038 35.983 3.055 RESID 3 (I): H 8.356 8.356 7.821 0.535 RESID 4 (D): N 124.028 124.028 128.485 -4.457 RESID 4 (D): HA 4.627 4.627 4.370 0.257 RESID 4 (D): CA 53.776 53.776 55.169 -1.393 RESID 4 (D): CB 40.216 40.216 41.331 -1.115 RESID 4 (D): H 8.460 8.460 8.315 0.145 RESID 5 (G): N 110.531 110.531 108.168 2.363 RESID 5 (G): CA 45.714 45.714 45.545 0.169 RESID 5 (G): H 8.405 8.405 8.127 0.278 RESID 6 (R): N 119.193 119.193 118.084 1.109 RESID 6 (R): HA 4.347 4.347 4.488 -0.141 RESID 6 (R): CA 56.247 56.247 54.872 1.375 RESID 6 (R): CB 31.089 31.089 30.373 0.716 RESID 6 (R): H 8.128 8.128 8.224 -0.096 RESID 7 (K): N 120.971 120.971 120.178 0.793 RESID 7 (K): HA 4.769 4.769 4.791 -0.022 RESID 7 (K): CB 33.230 33.230 33.079 0.151 RESID 7 (K): H 7.984 7.984 7.722 0.262 RESID 8 (P): HA 4.538 4.538 4.450 0.088 RESID 8 (P): CA 63.203 63.203 62.507 0.696 RESID 8 (P): CB 31.855 31.855 32.366 -0.511 RESID 9 (L): N 123.948 123.948 120.822 3.126 RESID 9 (L): HA 4.487 4.487 4.534 -0.047 RESID 9 (L): CA 53.511 53.511 53.800 -0.289 RESID 9 (L): CB 46.759 46.759 44.411 2.348 RESID 9 (L): H 7.801 7.801 7.985 -0.184 RESID 10 (L): N 130.176 130.176 127.908 2.268 RESID 10 (L): HA 4.554 4.554 4.953 -0.399 RESID 10 (L): CA 55.471 55.471 54.397 1.074 RESID 10 (L): CB 42.103 42.103 43.205 -1.102 RESID 10 (L): H 8.422 8.422 8.517 -0.095 RESID 11 (I): N 120.839 120.839 121.602 -0.763 RESID 11 (I): HA 4.386 4.386 4.559 -0.173 RESID 11 (I): CA 61.531 61.531 60.903 0.628 RESID 11 (I): CB 39.357 39.357 38.787 0.570 RESID 11 (I): H 8.289 8.289 8.533 -0.244 RESID 12 (G): N 106.385 106.385 107.209 -0.824 RESID 12 (G): CA 44.743 44.743 45.366 -0.623 RESID 12 (G): H 7.125 7.125 7.584 -0.459 RESID 13 (T): N 110.566 110.566 111.833 -1.267 RESID 13 (T): HA 4.676 4.676 4.602 0.074 RESID 13 (T): CA 62.119 62.119 60.591 1.528 RESID 13 (T): CB 71.115 71.115 70.754 0.361 RESID 13 (T): H 9.046 9.046 8.431 0.615 RESID 14 (C): N 117.216 117.216 122.024 -4.808 RESID 14 (C): HA 4.900 4.900 4.823 0.077 RESID 14 (C): CA 58.201 58.201 59.537 -1.336 RESID 14 (C): CB 44.631 44.631 25.620 19.011 RESID 14 (C): H 8.436 8.436 8.602 -0.166 RESID 15 (I): N 118.247 118.247 120.485 -2.238 RESID 15 (I): HA 3.886 3.886 3.894 -0.008 RESID 15 (I): CA 63.301 63.301 63.982 -0.681 RESID 15 (I): CB 37.496 37.496 38.208 -0.712 RESID 15 (I): H 7.244 7.244 7.784 -0.540 RESID 16 (E): N 119.649 119.649 120.151 -0.502 RESID 16 (E): HA 3.833 3.833 3.906 -0.073 RESID 16 (E): CA 57.902 57.902 58.343 -0.441 RESID 16 (E): CB 28.781 28.781 29.957 -1.176 RESID 16 (E): H 7.066 7.066 7.638 -0.572 RESID 17 (F): N 114.996 114.996 120.021 -5.025 RESID 17 (F): HA 4.564 4.564 4.934 -0.370 RESID 17 (F): CA 54.528 54.528 55.231 -0.703 RESID 17 (F): CB 39.890 39.890 39.474 0.416 RESID 17 (F): H 8.148 8.148 7.600 0.548 RESID 18 (P): HA 4.853 4.853 4.814 0.039 RESID 18 (P): CA 62.917 62.917 62.510 0.407 RESID 18 (P): CB 31.868 31.868 33.040 -1.172 RESID 19 (T): N 114.536 114.536 114.155 0.381 RESID 19 (T): HA 3.650 3.650 3.957 -0.307 RESID 19 (T): CA 68.731 68.731 67.969 0.762 RESID 19 (T): CB 69.792 69.792 68.509 1.283 RESID 19 (T): H 8.370 8.370 8.654 -0.284 RESID 20 (E): N 120.374 120.374 120.562 -0.188 RESID 20 (E): HA 4.193 4.193 4.033 0.160 RESID 20 (E): CA 60.045 60.045 59.677 0.368 RESID 20 (E): CB 28.256 28.256 28.962 -0.706 RESID 20 (E): H 9.038 9.038 8.760 0.278 RESID 21 (K): N 122.432 122.432 119.963 2.469 RESID 21 (K): HA 4.165 4.165 4.149 0.016 RESID 21 (K): CA 59.210 59.210 58.830 0.380 RESID 21 (K): CB 33.127 33.127 32.494 0.633 RESID 21 (K): H 7.622 7.622 8.036 -0.414 RESID 22 (C): N 121.466 121.466 119.218 2.248 RESID 22 (C): HA 4.085 4.085 4.014 0.071 RESID 22 (C): CA 58.769 58.769 62.465 -3.696 RESID 22 (C): CB 36.594 36.594 26.030 10.564 RESID 22 (C): H 9.356 9.356 8.493 0.863 RESID 23 (N): N 115.604 115.604 118.444 -2.840 RESID 23 (N): HA 4.045 4.045 4.429 -0.384 RESID 23 (N): CA 57.867 57.867 56.240 1.627 RESID 23 (N): CB 39.304 39.304 38.179 1.125 RESID 23 (N): H 7.925 7.925 8.115 -0.190 RESID 24 (K): N 116.665 116.665 120.656 -3.991 RESID 24 (K): HA 3.912 3.912 3.894 0.018 RESID 24 (K): CA 59.909 59.909 59.870 0.040 RESID 24 (K): CB 33.035 33.035 32.197 0.838 RESID 24 (K): H 7.955 7.955 7.958 -0.003 RESID 25 (T): N 116.759 116.759 116.031 0.728 RESID 25 (T): HA 3.859 3.859 4.008 -0.149 RESID 25 (T): CA 67.243 67.243 66.812 0.431 RESID 25 (T): CB 68.752 68.752 68.360 0.392 RESID 25 (T): H 8.518 8.518 8.664 -0.146 RESID 26 (C): N 121.616 121.616 122.060 -0.444 RESID 26 (C): HA 4.259 4.259 4.098 0.161 RESID 26 (C): CA 57.603 57.603 61.565 -3.962 RESID 26 (C): CB 34.189 34.189 25.756 8.434 RESID 26 (C): H 8.062 8.062 7.968 0.094 RESID 27 (I): N 124.036 124.036 120.959 3.077 RESID 27 (I): HA 4.154 4.154 3.894 0.260 RESID 27 (I): CA 65.260 65.260 64.826 0.434 RESID 27 (I): CB 38.035 38.035 37.463 0.572 RESID 27 (I): H 8.313 8.313 8.539 -0.226 RESID 28 (E): N 121.780 121.780 121.326 0.454 RESID 28 (E): HA 4.194 4.194 4.148 0.046 RESID 28 (E): CA 58.497 58.497 58.890 -0.393 RESID 28 (E): CB 27.957 27.957 28.805 -0.848 RESID 28 (E): H 8.312 8.312 8.556 -0.244 RESID 29 (S): N 114.001 114.001 114.849 -0.848 RESID 29 (S): HA 4.661 4.661 4.320 0.341 RESID 29 (S): CA 58.377 58.377 59.599 -1.222 RESID 29 (S): CB 63.484 63.484 63.224 0.260 RESID 29 (S): H 7.459 7.459 7.655 -0.196 RESID 30 (N): N 112.213 112.213 115.930 -3.717 RESID 30 (N): HA 4.427 4.427 4.511 -0.083 RESID 30 (N): CA 55.041 55.041 54.958 0.083 RESID 30 (N): CB 36.344 36.344 37.423 -1.079 RESID 30 (N): H 8.067 8.067 7.834 0.233 RESID 31 (F): N 116.306 116.306 117.357 -1.051 RESID 31 (F): HA 4.574 4.574 4.599 -0.025 RESID 31 (F): CA 57.969 57.969 57.254 0.715 RESID 31 (F): CB 38.699 38.699 40.032 -1.333 RESID 31 (F): H 7.861 7.861 8.169 -0.308 RESID 32 (A): N 121.103 121.103 123.219 -2.116 RESID 32 (A): HA 4.191 4.191 4.304 -0.113 RESID 32 (A): CA 53.586 53.586 53.700 -0.114 RESID 32 (A): CB 19.211 19.211 19.399 -0.188 RESID 32 (A): H 8.403 8.403 8.998 -0.595 RESID 33 (G): N 100.820 100.820 104.488 -3.668 RESID 33 (G): CA 44.870 44.870 44.905 -0.035 RESID 33 (G): H 7.258 7.258 7.594 -0.336 RESID 34 (G): N 108.312 108.312 105.386 2.926 RESID 34 (G): CA 46.437 46.437 43.781 2.656 RESID 34 (G): H 8.978 8.978 8.341 0.637 RESID 35 (K): N 119.929 119.929 118.227 1.702 RESID 35 (K): HA 4.594 4.594 4.812 -0.218 RESID 35 (K): CA 54.655 54.655 54.940 -0.285 RESID 35 (K): CB 37.284 37.284 35.258 2.026 RESID 35 (K): H 8.756 8.756 8.079 0.677 RESID 36 (C): N 119.831 119.831 120.280 -0.449 RESID 36 (C): HA 5.364 5.364 5.520 -0.156 RESID 36 (C): CA 57.218 57.218 57.461 -0.243 RESID 36 (C): CB 44.150 44.150 26.328 17.822 RESID 36 (C): H 8.553 8.553 8.526 0.027 RESID 37 (V): N 120.392 120.392 119.843 0.549 RESID 37 (V): HA 4.764 4.764 4.086 0.678 RESID 37 (V): CB 36.247 36.247 34.877 1.370 RESID 37 (V): H 9.587 9.587 8.487 1.100 RESID 38 (H): N 118.311 118.311 116.885 1.426 RESID 38 (H): HA 5.040 5.040 5.639 -0.599 RESID 38 (H): CA 53.975 53.975 52.808 1.167 RESID 38 (H): CB 29.480 29.480 32.275 -2.795 RESID 38 (H): H 8.698 8.698 7.860 0.838 RESID 39 (I): N 124.114 124.114 121.346 2.768 RESID 39 (I): HA 4.302 4.302 4.294 0.008 RESID 39 (I): CA 59.840 59.840 60.717 -0.877 RESID 39 (I): CB 38.709 38.709 39.937 -1.228 RESID 39 (I): H 8.969 8.969 8.778 0.191 RESID 40 (G): N 115.080 115.080 116.358 -1.278 RESID 40 (G): CA 46.226 46.226 46.416 -0.190 RESID 40 (G): H 8.715 8.715 8.709 0.006 RESID 41 (Q): N 121.798 121.798 121.184 0.614 RESID 41 (Q): HA 4.304 4.304 4.589 -0.285 RESID 41 (Q): CA 55.650 55.650 55.604 0.046 RESID 41 (Q): CB 28.480 28.480 29.265 -0.785 RESID 41 (Q): H 8.672 8.672 8.561 0.111 RESID 42 (S): N 114.462 114.462 116.566 -2.104 RESID 42 (S): HA 4.347 4.347 4.450 -0.103 RESID 42 (S): CA 58.072 58.072 59.233 -1.161 RESID 42 (S): CB 64.037 64.037 63.531 0.506 RESID 42 (S): H 7.725 7.725 8.428 -0.703 RESID 43 (L): N 124.166 124.166 120.584 3.582 RESID 43 (L): HA 3.950 3.950 4.199 -0.249 RESID 43 (L): CA 55.295 55.295 55.891 -0.596 RESID 43 (L): CB 41.400 41.400 40.710 0.690 RESID 43 (L): H 8.576 8.576 7.984 0.592 RESID 44 (D): N 118.797 118.797 119.119 -0.322 RESID 44 (D): HA 4.731 4.731 4.789 -0.058 RESID 44 (D): CB 39.979 39.979 42.251 -2.272 RESID 44 (D): H 8.163 8.163 8.128 0.035 RESID 45 (F): N 123.595 123.595 123.939 -0.344 RESID 45 (F): HA 4.920 4.920 5.050 -0.130 RESID 45 (F): CA 57.607 57.607 56.118 1.489 RESID 45 (F): CB 40.083 40.083 39.626 0.457 RESID 45 (F): H 9.042 9.042 8.976 0.066 RESID 46 (V): N 119.357 119.357 119.993 -0.636 RESID 46 (V): HA 4.693 4.693 4.610 0.083 RESID 46 (V): CA 59.915 59.915 59.746 0.169 RESID 46 (V): CB 34.666 34.666 35.343 -0.677 RESID 46 (V): H 9.555 9.555 8.429 1.126 RESID 47 (C): N 122.793 122.793 124.117 -1.324 RESID 47 (C): HA 4.830 4.830 5.326 -0.496 RESID 47 (C): CB 38.730 38.730 26.759 11.971 RESID 47 (C): H 9.044 9.044 8.737 0.307 RESID 48 (V): N 129.864 129.864 128.530 1.334 RESID 48 (V): HA 4.533 4.533 5.006 -0.473 RESID 48 (V): CA 59.817 59.817 59.261 0.556 RESID 48 (V): CB 34.398 34.398 36.283 -1.885 RESID 48 (V): H 8.616 8.616 7.964 0.652 RESID 49 (C): N 121.329 121.329 123.619 -2.290 RESID 49 (C): HA 5.148 5.148 4.718 0.430 RESID 49 (C): CA 50.429 50.429 56.522 -6.093 RESID 49 (C): CB 33.873 33.873 28.715 5.157 RESID 49 (C): H 8.652 8.652 7.928 0.724 RESID 50 (F): N 119.026 119.026 121.287 -2.261 RESID 50 (F): HA 4.949 4.949 5.011 -0.062 RESID 50 (F): CA 54.652 54.652 54.840 -0.188 RESID 50 (F): CB 40.593 40.593 41.457 -0.864 RESID 50 (F): H 8.472 8.472 8.603 -0.131 RESID 51 (P): HA 4.732 4.732 4.411 0.321 RESID 51 (P): CB 33.209 33.209 33.092 0.117 RESID 52 (K): N 119.951 119.951 119.788 0.163 RESID 52 (K): HA 3.959 3.959 4.092 -0.133 RESID 52 (K): CA 57.670 57.670 58.409 -0.739 RESID 52 (K): CB 33.225 33.225 32.177 1.048 RESID 52 (K): H 8.681 8.681 8.563 0.118 RESID 53 (Y): N 118.889 118.889 116.896 1.993 RESID 53 (Y): HA 4.471 4.471 4.613 -0.142 RESID 53 (Y): CA 58.049 58.049 56.069 1.980 RESID 53 (Y): CB 38.268 38.268 37.616 0.652 RESID 53 (Y): H 8.215 8.215 7.841 0.374 RESID 54 (Y): N 121.087 121.087 122.427 -1.340 RESID 54 (Y): HA 4.494 4.494 4.599 -0.105 RESID 54 (Y): CA 58.101 58.101 58.215 -0.114 RESID 54 (Y): CB 39.611 39.611 37.946 1.665 RESID 54 (Y): H 7.919 7.919 7.620 0.299 N HA C CA CB H RESID 3 (I): -0.953 0.304 ----- -0.074 3.055 0.535 RESID 4 (D): -4.457 0.257 ----- -1.393 -1.115 0.145 RESID 5 (G): 2.363 ----- ----- 0.169 ----- 0.278 RESID 6 (R): 1.109 -0.141 ----- 1.375 0.716 -0.096 RESID 7 (K): 0.793 -0.022 ----- ----- 0.151 0.262 RESID 8 (P): ----- 0.088 ----- 0.696 -0.511 ----- RESID 9 (L): 3.126 -0.047 ----- -0.289 2.348 -0.184 RESID 10 (L): 2.268 -0.399 ----- 1.074 -1.102 -0.095 RESID 11 (I): -0.763 -0.173 ----- 0.628 0.570 -0.244 RESID 12 (G): -0.824 ----- ----- -0.623 ----- -0.459 RESID 13 (T): -1.267 0.074 ----- 1.528 0.361 0.615 RESID 14 (C): -4.808 0.077 ----- -1.336 19.011 -0.166 RESID 15 (I): -2.238 -0.008 ----- -0.681 -0.712 -0.540 RESID 16 (E): -0.502 -0.073 ----- -0.441 -1.176 -0.572 RESID 17 (F): -5.025 -0.370 ----- -0.703 0.416 0.548 RESID 18 (P): ----- 0.039 ----- 0.407 -1.172 ----- RESID 19 (T): 0.381 -0.307 ----- 0.762 1.283 -0.284 RESID 20 (E): -0.188 0.160 ----- 0.368 -0.706 0.278 RESID 21 (K): 2.469 0.016 ----- 0.380 0.633 -0.414 RESID 22 (C): 2.248 0.071 ----- -3.696 10.564 0.863 RESID 23 (N): -2.840 -0.384 ----- 1.627 1.125 -0.190 RESID 24 (K): -3.991 0.018 ----- 0.040 0.838 -0.003 RESID 25 (T): 0.728 -0.149 ----- 0.431 0.392 -0.146 RESID 26 (C): -0.444 0.161 ----- -3.962 8.434 0.094 RESID 27 (I): 3.077 0.260 ----- 0.434 0.572 -0.226 RESID 28 (E): 0.454 0.046 ----- -0.393 -0.848 -0.244 RESID 29 (S): -0.848 0.341 ----- -1.222 0.260 -0.196 RESID 30 (N): -3.717 -0.083 ----- 0.083 -1.079 0.233 RESID 31 (F): -1.051 -0.025 ----- 0.715 -1.333 -0.308 RESID 32 (A): -2.116 -0.113 ----- -0.114 -0.188 -0.595 RESID 33 (G): -3.668 ----- ----- -0.035 ----- -0.336 RESID 34 (G): 2.926 ----- ----- 2.656 ----- 0.637 RESID 35 (K): 1.702 -0.218 ----- -0.285 2.026 0.677 RESID 36 (C): -0.449 -0.156 ----- -0.243 17.822 0.027 RESID 37 (V): 0.549 0.678 ----- ----- 1.370 1.100 RESID 38 (H): 1.426 -0.599 ----- 1.167 -2.795 0.838 RESID 39 (I): 2.768 0.008 ----- -0.877 -1.228 0.191 RESID 40 (G): -1.278 ----- ----- -0.190 ----- 0.006 RESID 41 (Q): 0.614 -0.285 ----- 0.046 -0.785 0.111 RESID 42 (S): -2.104 -0.103 ----- -1.161 0.506 -0.703 RESID 43 (L): 3.582 -0.249 ----- -0.596 0.690 0.592 RESID 44 (D): -0.322 -0.058 ----- ----- -2.272 0.035 RESID 45 (F): -0.344 -0.130 ----- 1.489 0.457 0.066 RESID 46 (V): -0.636 0.083 ----- 0.169 -0.677 1.126 RESID 47 (C): -1.324 -0.496 ----- ----- 11.971 0.307 RESID 48 (V): 1.334 -0.473 ----- 0.556 -1.885 0.652 RESID 49 (C): -2.290 0.430 ----- -6.093 5.157 0.724 RESID 50 (F): -2.261 -0.062 ----- -0.188 -0.864 -0.131 RESID 51 (P): ----- 0.321 ----- ----- 0.117 ----- RESID 52 (K): 0.163 -0.133 ----- -0.739 1.048 0.118 RESID 53 (Y): 1.993 -0.142 ----- 1.980 0.652 0.374 RESID 54 (Y): -1.340 -0.105 ----- -0.114 1.665 0.299 DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 50 Average Difference: 0.281 +/- 2.213 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 53 Average Difference: 0.052 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 47 Average Difference: 0.142 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 4.777 ppm Count: 48 Average Difference: -1.510 +/- 4.580 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 50 Average Difference: -0.118 +/- 0.444 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.883 1.661 RESID 2 (D): HA 4.698 4.698 4.694 0.004 RESID 2 (D): CB 39.907 39.907 41.236 -1.329 RESID 2 (D): H 8.843 8.843 8.461 0.382 RESID 3 (I): N 121.633 121.633 121.931 -0.298 RESID 3 (I): HA 4.158 4.158 4.087 0.071 RESID 3 (I): CA 61.110 61.110 60.160 0.950 RESID 3 (I): CB 39.038 39.038 37.090 1.948 RESID 3 (I): H 8.356 8.356 7.632 0.724 RESID 4 (D): N 124.028 124.028 128.988 -4.960 RESID 4 (D): HA 4.627 4.627 4.514 0.113 RESID 4 (D): CA 53.776 53.776 54.869 -1.093 RESID 4 (D): CB 40.216 40.216 41.694 -1.478 RESID 4 (D): H 8.460 8.460 8.817 -0.357 RESID 5 (G): N 110.531 110.531 108.447 2.084 RESID 5 (G): CA 45.714 45.714 45.676 0.038 RESID 5 (G): H 8.405 8.405 8.705 -0.300 RESID 6 (R): N 119.193 119.193 118.666 0.527 RESID 6 (R): HA 4.347 4.347 4.373 -0.026 RESID 6 (R): CA 56.247 56.247 54.220 2.027 RESID 6 (R): CB 31.089 31.089 31.003 0.086 RESID 6 (R): H 8.128 8.128 7.646 0.482 RESID 7 (K): N 120.971 120.971 120.768 0.203 RESID 7 (K): HA 4.769 4.769 4.416 0.353 RESID 7 (K): CB 33.230 33.230 32.030 1.200 RESID 7 (K): H 7.984 7.984 7.790 0.194 RESID 8 (P): HA 4.538 4.538 4.087 0.451 RESID 8 (P): CA 63.203 63.203 62.082 1.121 RESID 8 (P): CB 31.855 31.855 32.267 -0.411 RESID 9 (L): N 123.948 123.948 121.409 2.539 RESID 9 (L): HA 4.487 4.487 4.540 -0.053 RESID 9 (L): CA 53.511 53.511 53.694 -0.183 RESID 9 (L): CB 46.759 46.759 44.543 2.216 RESID 9 (L): H 7.801 7.801 7.800 0.001 RESID 10 (L): N 130.176 130.176 128.214 1.962 RESID 10 (L): HA 4.554 4.554 4.928 -0.374 RESID 10 (L): CA 55.471 55.471 54.442 1.029 RESID 10 (L): CB 42.103 42.103 43.158 -1.055 RESID 10 (L): H 8.422 8.422 8.571 -0.149 RESID 11 (I): N 120.839 120.839 121.986 -1.147 RESID 11 (I): HA 4.386 4.386 4.580 -0.194 RESID 11 (I): CA 61.531 61.531 60.974 0.557 RESID 11 (I): CB 39.357 39.357 38.801 0.556 RESID 11 (I): H 8.289 8.289 8.689 -0.400 RESID 12 (G): N 106.385 106.385 107.098 -0.713 RESID 12 (G): CA 44.743 44.743 45.928 -1.185 RESID 12 (G): H 7.125 7.125 7.598 -0.473 RESID 13 (T): N 110.566 110.566 111.223 -0.657 RESID 13 (T): HA 4.676 4.676 4.975 -0.299 RESID 13 (T): CA 62.119 62.119 60.157 1.962 RESID 13 (T): CB 71.115 71.115 71.580 -0.465 RESID 13 (T): H 9.046 9.046 8.182 0.864 RESID 14 (C): N 117.216 117.216 121.347 -4.131 RESID 14 (C): HA 4.900 4.900 4.632 0.268 RESID 14 (C): CA 58.201 58.201 61.018 -2.817 RESID 14 (C): CB 44.631 44.631 25.860 18.771 RESID 14 (C): H 8.436 8.436 8.617 -0.181 RESID 15 (I): N 118.247 118.247 118.426 -0.179 RESID 15 (I): HA 3.886 3.886 3.878 0.008 RESID 15 (I): CA 63.301 63.301 63.631 -0.330 RESID 15 (I): CB 37.496 37.496 38.086 -0.590 RESID 15 (I): H 7.244 7.244 8.048 -0.804 RESID 16 (E): N 119.649 119.649 118.039 1.610 RESID 16 (E): HA 3.833 3.833 4.240 -0.407 RESID 16 (E): CA 57.902 57.902 56.371 1.531 RESID 16 (E): CB 28.781 28.781 31.600 -2.819 RESID 16 (E): H 7.066 7.066 8.117 -1.051 RESID 17 (F): N 114.996 114.996 121.311 -6.315 RESID 17 (F): HA 4.564 4.564 5.005 -0.441 RESID 17 (F): CA 54.528 54.528 55.645 -1.117 RESID 17 (F): CB 39.890 39.890 39.349 0.541 RESID 17 (F): H 8.148 8.148 8.271 -0.123 RESID 18 (P): HA 4.853 4.853 4.675 0.178 RESID 18 (P): CA 62.917 62.917 62.515 0.402 RESID 18 (P): CB 31.868 31.868 32.932 -1.064 RESID 19 (T): N 114.536 114.536 114.629 -0.093 RESID 19 (T): HA 3.650 3.650 3.865 -0.215 RESID 19 (T): CA 68.731 68.731 67.668 1.063 RESID 19 (T): CB 69.792 69.792 68.328 1.464 RESID 19 (T): H 8.370 8.370 8.579 -0.209 RESID 20 (E): N 120.374 120.374 121.065 -0.691 RESID 20 (E): HA 4.193 4.193 4.122 0.071 RESID 20 (E): CA 60.045 60.045 59.846 0.199 RESID 20 (E): CB 28.256 28.256 28.440 -0.184 RESID 20 (E): H 9.038 9.038 8.824 0.214 RESID 21 (K): N 122.432 122.432 120.356 2.076 RESID 21 (K): HA 4.165 4.165 4.107 0.058 RESID 21 (K): CA 59.210 59.210 59.068 0.142 RESID 21 (K): CB 33.127 33.127 32.400 0.727 RESID 21 (K): H 7.622 7.622 8.162 -0.540 RESID 22 (C): N 121.466 121.466 120.176 1.290 RESID 22 (C): HA 4.085 4.085 4.079 0.006 RESID 22 (C): CA 58.769 58.769 62.240 -3.471 RESID 22 (C): CB 36.594 36.594 26.052 10.542 RESID 22 (C): H 9.356 9.356 8.740 0.616 RESID 23 (N): N 115.604 115.604 118.852 -3.248 RESID 23 (N): HA 4.045 4.045 4.450 -0.405 RESID 23 (N): CA 57.867 57.867 56.433 1.434 RESID 23 (N): CB 39.304 39.304 37.836 1.468 RESID 23 (N): H 7.925 7.925 8.504 -0.579 RESID 24 (K): N 116.665 116.665 121.300 -4.635 RESID 24 (K): HA 3.912 3.912 3.967 -0.055 RESID 24 (K): CA 59.909 59.909 60.109 -0.200 RESID 24 (K): CB 33.035 33.035 32.221 0.814 RESID 24 (K): H 7.955 7.955 8.624 -0.669 RESID 25 (T): N 116.759 116.759 115.923 0.836 RESID 25 (T): HA 3.859 3.859 4.063 -0.204 RESID 25 (T): CA 67.243 67.243 66.708 0.535 RESID 25 (T): CB 68.752 68.752 68.350 0.402 RESID 25 (T): H 8.518 8.518 8.510 0.008 RESID 26 (C): N 121.616 121.616 121.160 0.456 RESID 26 (C): HA 4.259 4.259 4.302 -0.043 RESID 26 (C): CA 57.603 57.603 61.421 -3.818 RESID 26 (C): CB 34.189 34.189 25.819 8.370 RESID 26 (C): H 8.062 8.062 7.605 0.457 RESID 27 (I): N 124.036 124.036 120.956 3.080 RESID 27 (I): HA 4.154 4.154 4.103 0.051 RESID 27 (I): CA 65.260 65.260 64.897 0.363 RESID 27 (I): CB 38.035 38.035 37.543 0.492 RESID 27 (I): H 8.313 8.313 8.603 -0.290 RESID 28 (E): N 121.780 121.780 120.727 1.053 RESID 28 (E): HA 4.194 4.194 4.161 0.033 RESID 28 (E): CA 58.497 58.497 58.862 -0.365 RESID 28 (E): CB 27.957 27.957 29.009 -1.052 RESID 28 (E): H 8.312 8.312 8.633 -0.321 RESID 29 (S): N 114.001 114.001 115.548 -1.547 RESID 29 (S): HA 4.661 4.661 4.330 0.331 RESID 29 (S): CA 58.377 58.377 59.177 -0.800 RESID 29 (S): CB 63.484 63.484 63.391 0.093 RESID 29 (S): H 7.459 7.459 7.768 -0.309 RESID 30 (N): N 112.213 112.213 115.826 -3.613 RESID 30 (N): HA 4.427 4.427 4.328 0.099 RESID 30 (N): CA 55.041 55.041 54.647 0.394 RESID 30 (N): CB 36.344 36.344 36.554 -0.210 RESID 30 (N): H 8.067 8.067 7.753 0.314 RESID 31 (F): N 116.306 116.306 116.848 -0.542 RESID 31 (F): HA 4.574 4.574 4.886 -0.312 RESID 31 (F): CA 57.969 57.969 57.352 0.617 RESID 31 (F): CB 38.699 38.699 40.345 -1.646 RESID 31 (F): H 7.861 7.861 7.878 -0.017 RESID 32 (A): N 121.103 121.103 123.207 -2.104 RESID 32 (A): HA 4.191 4.191 4.296 -0.105 RESID 32 (A): CA 53.586 53.586 54.029 -0.443 RESID 32 (A): CB 19.211 19.211 19.250 -0.039 RESID 32 (A): H 8.403 8.403 8.566 -0.163 RESID 33 (G): N 100.820 100.820 104.113 -3.293 RESID 33 (G): CA 44.870 44.870 44.848 0.022 RESID 33 (G): H 7.258 7.258 7.580 -0.322 RESID 34 (G): N 108.312 108.312 105.333 2.979 RESID 34 (G): CA 46.437 46.437 43.926 2.511 RESID 34 (G): H 8.978 8.978 8.370 0.608 RESID 35 (K): N 119.929 119.929 116.004 3.925 RESID 35 (K): HA 4.594 4.594 4.691 -0.097 RESID 35 (K): CA 54.655 54.655 55.080 -0.425 RESID 35 (K): CB 37.284 37.284 35.320 1.964 RESID 35 (K): H 8.756 8.756 8.089 0.667 RESID 36 (C): N 119.831 119.831 120.338 -0.507 RESID 36 (C): HA 5.364 5.364 5.611 -0.247 RESID 36 (C): CA 57.218 57.218 58.079 -0.861 RESID 36 (C): CB 44.150 44.150 27.079 17.071 RESID 36 (C): H 8.553 8.553 8.462 0.091 RESID 37 (V): N 120.392 120.392 122.059 -1.667 RESID 37 (V): HA 4.764 4.764 4.725 0.039 RESID 37 (V): CB 36.247 36.247 35.442 0.805 RESID 37 (V): H 9.587 9.587 8.736 0.851 RESID 38 (H): N 118.311 118.311 118.717 -0.406 RESID 38 (H): HA 5.040 5.040 5.410 -0.370 RESID 38 (H): CA 53.975 53.975 52.528 1.447 RESID 38 (H): CB 29.480 29.480 31.707 -2.227 RESID 38 (H): H 8.698 8.698 7.980 0.718 RESID 39 (I): N 124.114 124.114 121.675 2.439 RESID 39 (I): HA 4.302 4.302 4.224 0.078 RESID 39 (I): CA 59.840 59.840 59.640 0.200 RESID 39 (I): CB 38.709 38.709 37.419 1.290 RESID 39 (I): H 8.969 8.969 8.611 0.358 RESID 40 (G): N 115.080 115.080 117.270 -2.190 RESID 40 (G): CA 46.226 46.226 47.308 -1.082 RESID 40 (G): H 8.715 8.715 8.896 -0.181 RESID 41 (Q): N 121.798 121.798 121.835 -0.037 RESID 41 (Q): HA 4.304 4.304 4.429 -0.125 RESID 41 (Q): CA 55.650 55.650 55.255 0.395 RESID 41 (Q): CB 28.480 28.480 29.654 -1.174 RESID 41 (Q): H 8.672 8.672 8.242 0.430 RESID 42 (S): N 114.462 114.462 116.840 -2.378 RESID 42 (S): HA 4.347 4.347 4.330 0.017 RESID 42 (S): CA 58.072 58.072 60.167 -2.095 RESID 42 (S): CB 64.037 64.037 63.455 0.582 RESID 42 (S): H 7.725 7.725 8.795 -1.070 RESID 43 (L): N 124.166 124.166 120.330 3.836 RESID 43 (L): HA 3.950 3.950 3.763 0.187 RESID 43 (L): CA 55.295 55.295 55.285 0.009 RESID 43 (L): CB 41.400 41.400 41.045 0.355 RESID 43 (L): H 8.576 8.576 7.700 0.876 RESID 44 (D): N 118.797 118.797 118.851 -0.054 RESID 44 (D): HA 4.731 4.731 4.558 0.173 RESID 44 (D): CB 39.979 39.979 41.492 -1.513 RESID 44 (D): H 8.163 8.163 7.851 0.312 RESID 45 (F): N 123.595 123.595 124.393 -0.798 RESID 45 (F): HA 4.920 4.920 4.935 -0.015 RESID 45 (F): CA 57.607 57.607 57.145 0.462 RESID 45 (F): CB 40.083 40.083 39.414 0.668 RESID 45 (F): H 9.042 9.042 8.647 0.395 RESID 46 (V): N 119.357 119.357 119.806 -0.449 RESID 46 (V): HA 4.693 4.693 4.814 -0.121 RESID 46 (V): CA 59.915 59.915 59.883 0.032 RESID 46 (V): CB 34.666 34.666 33.885 0.781 RESID 46 (V): H 9.555 9.555 8.693 0.862 RESID 47 (C): N 122.793 122.793 126.774 -3.981 RESID 47 (C): HA 4.830 4.830 5.408 -0.578 RESID 47 (C): CB 38.730 38.730 26.537 12.193 RESID 47 (C): H 9.044 9.044 8.684 0.360 RESID 48 (V): N 129.864 129.864 128.307 1.557 RESID 48 (V): HA 4.533 4.533 5.060 -0.527 RESID 48 (V): CA 59.817 59.817 59.310 0.507 RESID 48 (V): CB 34.398 34.398 35.884 -1.486 RESID 48 (V): H 8.616 8.616 8.138 0.478 RESID 49 (C): N 121.329 121.329 124.390 -3.061 RESID 49 (C): HA 5.148 5.148 5.065 0.083 RESID 49 (C): CA 50.429 50.429 56.713 -6.284 RESID 49 (C): CB 33.873 33.873 29.051 4.822 RESID 49 (C): H 8.652 8.652 8.263 0.389 RESID 50 (F): N 119.026 119.026 120.899 -1.873 RESID 50 (F): HA 4.949 4.949 4.863 0.086 RESID 50 (F): CA 54.652 54.652 54.906 -0.254 RESID 50 (F): CB 40.593 40.593 41.469 -0.876 RESID 50 (F): H 8.472 8.472 8.411 0.061 RESID 51 (P): HA 4.732 4.732 4.465 0.267 RESID 51 (P): CB 33.209 33.209 32.998 0.211 RESID 52 (K): N 119.951 119.951 120.907 -0.956 RESID 52 (K): HA 3.959 3.959 4.397 -0.438 RESID 52 (K): CA 57.670 57.670 57.459 0.211 RESID 52 (K): CB 33.225 33.225 33.438 -0.213 RESID 52 (K): H 8.681 8.681 8.887 -0.206 RESID 53 (Y): N 118.889 118.889 118.284 0.605 RESID 53 (Y): HA 4.471 4.471 4.798 -0.327 RESID 53 (Y): CA 58.049 58.049 57.102 0.947 RESID 53 (Y): CB 38.268 38.268 38.539 -0.271 RESID 53 (Y): H 8.215 8.215 8.055 0.160 RESID 54 (Y): N 121.087 121.087 123.649 -2.562 RESID 54 (Y): HA 4.494 4.494 4.608 -0.114 RESID 54 (Y): CA 58.101 58.101 58.329 -0.228 RESID 54 (Y): CB 39.611 39.611 38.602 1.008 RESID 54 (Y): H 7.919 7.919 7.768 0.151 N HA C CA CB H RESID 3 (I): -0.298 0.071 ----- 0.950 1.948 0.724 RESID 4 (D): -4.960 0.113 ----- -1.093 -1.478 -0.357 RESID 5 (G): 2.084 ----- ----- 0.038 ----- -0.300 RESID 6 (R): 0.527 -0.026 ----- 2.027 0.086 0.482 RESID 7 (K): 0.203 0.353 ----- ----- 1.200 0.194 RESID 8 (P): ----- 0.451 ----- 1.121 -0.411 ----- RESID 9 (L): 2.539 -0.053 ----- -0.183 2.216 0.001 RESID 10 (L): 1.962 -0.374 ----- 1.029 -1.055 -0.149 RESID 11 (I): -1.147 -0.194 ----- 0.557 0.556 -0.400 RESID 12 (G): -0.713 ----- ----- -1.185 ----- -0.473 RESID 13 (T): -0.657 -0.299 ----- 1.962 -0.465 0.864 RESID 14 (C): -4.131 0.268 ----- -2.817 18.771 -0.181 RESID 15 (I): -0.179 0.008 ----- -0.330 -0.590 -0.804 RESID 16 (E): 1.610 -0.407 ----- 1.531 -2.819 -1.051 RESID 17 (F): -6.315 -0.441 ----- -1.117 0.541 -0.123 RESID 18 (P): ----- 0.178 ----- 0.402 -1.064 ----- RESID 19 (T): -0.093 -0.215 ----- 1.063 1.464 -0.209 RESID 20 (E): -0.691 0.071 ----- 0.199 -0.184 0.214 RESID 21 (K): 2.076 0.058 ----- 0.142 0.727 -0.540 RESID 22 (C): 1.290 0.006 ----- -3.471 10.542 0.616 RESID 23 (N): -3.248 -0.405 ----- 1.434 1.468 -0.579 RESID 24 (K): -4.635 -0.055 ----- -0.200 0.814 -0.669 RESID 25 (T): 0.836 -0.204 ----- 0.535 0.402 0.008 RESID 26 (C): 0.456 -0.043 ----- -3.818 8.370 0.457 RESID 27 (I): 3.080 0.051 ----- 0.363 0.492 -0.290 RESID 28 (E): 1.053 0.033 ----- -0.365 -1.052 -0.321 RESID 29 (S): -1.547 0.331 ----- -0.800 0.093 -0.309 RESID 30 (N): -3.613 0.099 ----- 0.394 -0.210 0.314 RESID 31 (F): -0.542 -0.312 ----- 0.617 -1.646 -0.017 RESID 32 (A): -2.104 -0.105 ----- -0.443 -0.039 -0.163 RESID 33 (G): -3.293 ----- ----- 0.022 ----- -0.322 RESID 34 (G): 2.979 ----- ----- 2.511 ----- 0.608 RESID 35 (K): 3.925 -0.097 ----- -0.425 1.964 0.667 RESID 36 (C): -0.507 -0.247 ----- -0.861 17.071 0.091 RESID 37 (V): -1.667 0.039 ----- ----- 0.805 0.851 RESID 38 (H): -0.406 -0.370 ----- 1.447 -2.227 0.718 RESID 39 (I): 2.439 0.078 ----- 0.200 1.290 0.358 RESID 40 (G): -2.190 ----- ----- -1.082 ----- -0.181 RESID 41 (Q): -0.037 -0.125 ----- 0.395 -1.174 0.430 RESID 42 (S): -2.378 0.017 ----- -2.095 0.582 -1.070 RESID 43 (L): 3.836 0.187 ----- 0.009 0.355 0.876 RESID 44 (D): -0.054 0.173 ----- ----- -1.513 0.312 RESID 45 (F): -0.798 -0.015 ----- 0.462 0.668 0.395 RESID 46 (V): -0.449 -0.121 ----- 0.032 0.781 0.862 RESID 47 (C): -3.981 -0.578 ----- ----- 12.193 0.360 RESID 48 (V): 1.557 -0.527 ----- 0.507 -1.486 0.478 RESID 49 (C): -3.061 0.083 ----- -6.284 4.822 0.389 RESID 50 (F): -1.873 0.086 ----- -0.254 -0.876 0.061 RESID 51 (P): ----- 0.267 ----- ----- 0.211 ----- RESID 52 (K): -0.956 -0.438 ----- 0.211 -0.213 -0.206 RESID 53 (Y): 0.605 -0.327 ----- 0.947 -0.271 0.160 RESID 54 (Y): -2.562 -0.114 ----- -0.228 1.008 0.151 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 50 Average Difference: 0.487 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 53 Average Difference: 0.070 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.556 ppm Count: 47 Average Difference: 0.126 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 4.683 ppm Count: 48 Average Difference: -1.486 +/- 4.488 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 50 Average Difference: -0.066 +/- 0.496 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 119.597 3.947 RESID 2 (D): HA 4.698 4.698 4.515 0.183 RESID 2 (D): CB 39.907 39.907 40.345 -0.438 RESID 2 (D): H 8.843 8.843 8.408 0.435 RESID 3 (I): N 121.633 121.633 114.784 6.849 RESID 3 (I): HA 4.158 4.158 4.268 -0.110 RESID 3 (I): CA 61.110 61.110 60.429 0.681 RESID 3 (I): CB 39.038 39.038 39.138 -0.100 RESID 3 (I): H 8.356 8.356 7.259 1.097 RESID 4 (D): N 124.028 124.028 123.764 0.264 RESID 4 (D): HA 4.627 4.627 4.427 0.200 RESID 4 (D): CA 53.776 53.776 55.954 -2.178 RESID 4 (D): CB 40.216 40.216 40.934 -0.718 RESID 4 (D): H 8.460 8.460 8.718 -0.258 RESID 5 (G): N 110.531 110.531 106.684 3.847 RESID 5 (G): CA 45.714 45.714 44.957 0.757 RESID 5 (G): H 8.405 8.405 8.262 0.143 RESID 6 (R): N 119.193 119.193 120.147 -0.954 RESID 6 (R): HA 4.347 4.347 4.462 -0.115 RESID 6 (R): CA 56.247 56.247 54.524 1.723 RESID 6 (R): CB 31.089 31.089 30.037 1.052 RESID 6 (R): H 8.128 8.128 7.936 0.192 RESID 7 (K): N 120.971 120.971 121.517 -0.546 RESID 7 (K): HA 4.769 4.769 4.497 0.272 RESID 7 (K): CB 33.230 33.230 32.340 0.890 RESID 7 (K): H 7.984 7.984 7.878 0.106 RESID 8 (P): HA 4.538 4.538 4.368 0.170 RESID 8 (P): CA 63.203 63.203 61.956 1.246 RESID 8 (P): CB 31.855 31.855 32.509 -0.654 RESID 9 (L): N 123.948 123.948 121.282 2.666 RESID 9 (L): HA 4.487 4.487 4.532 -0.045 RESID 9 (L): CA 53.511 53.511 53.648 -0.137 RESID 9 (L): CB 46.759 46.759 44.696 2.063 RESID 9 (L): H 7.801 7.801 7.773 0.028 RESID 10 (L): N 130.176 130.176 128.069 2.107 RESID 10 (L): HA 4.554 4.554 4.712 -0.158 RESID 10 (L): CA 55.471 55.471 54.888 0.583 RESID 10 (L): CB 42.103 42.103 43.224 -1.121 RESID 10 (L): H 8.422 8.422 8.566 -0.144 RESID 11 (I): N 120.839 120.839 121.285 -0.446 RESID 11 (I): HA 4.386 4.386 4.584 -0.198 RESID 11 (I): CA 61.531 61.531 60.691 0.840 RESID 11 (I): CB 39.357 39.357 39.002 0.355 RESID 11 (I): H 8.289 8.289 8.489 -0.200 RESID 12 (G): N 106.385 106.385 107.891 -1.506 RESID 12 (G): CA 44.743 44.743 46.028 -1.285 RESID 12 (G): H 7.125 7.125 7.462 -0.337 RESID 13 (T): N 110.566 110.566 111.919 -1.353 RESID 13 (T): HA 4.676 4.676 4.805 -0.129 RESID 13 (T): CA 62.119 62.119 59.814 2.305 RESID 13 (T): CB 71.115 71.115 71.169 -0.054 RESID 13 (T): H 9.046 9.046 8.254 0.792 RESID 14 (C): N 117.216 117.216 122.012 -4.796 RESID 14 (C): HA 4.900 4.900 4.862 0.038 RESID 14 (C): CA 58.201 58.201 59.446 -1.245 RESID 14 (C): CB 44.631 44.631 25.480 19.151 RESID 14 (C): H 8.436 8.436 8.516 -0.080 RESID 15 (I): N 118.247 118.247 120.276 -2.029 RESID 15 (I): HA 3.886 3.886 3.964 -0.078 RESID 15 (I): CA 63.301 63.301 63.630 -0.329 RESID 15 (I): CB 37.496 37.496 38.417 -0.921 RESID 15 (I): H 7.244 7.244 7.343 -0.099 RESID 16 (E): N 119.649 119.649 118.230 1.419 RESID 16 (E): HA 3.833 3.833 4.056 -0.223 RESID 16 (E): CA 57.902 57.902 56.985 0.917 RESID 16 (E): CB 28.781 28.781 30.170 -1.389 RESID 16 (E): H 7.066 7.066 7.537 -0.471 RESID 17 (F): N 114.996 114.996 120.058 -5.062 RESID 17 (F): HA 4.564 4.564 4.977 -0.413 RESID 17 (F): CA 54.528 54.528 55.199 -0.671 RESID 17 (F): CB 39.890 39.890 39.817 0.073 RESID 17 (F): H 8.148 8.148 7.552 0.596 RESID 18 (P): HA 4.853 4.853 4.791 0.062 RESID 18 (P): CA 62.917 62.917 62.626 0.291 RESID 18 (P): CB 31.868 31.868 32.992 -1.124 RESID 19 (T): N 114.536 114.536 114.522 0.014 RESID 19 (T): HA 3.650 3.650 3.930 -0.280 RESID 19 (T): CA 68.731 68.731 68.165 0.566 RESID 19 (T): CB 69.792 69.792 68.603 1.189 RESID 19 (T): H 8.370 8.370 8.743 -0.373 RESID 20 (E): N 120.374 120.374 120.820 -0.446 RESID 20 (E): HA 4.193 4.193 4.149 0.044 RESID 20 (E): CA 60.045 60.045 59.824 0.221 RESID 20 (E): CB 28.256 28.256 28.629 -0.373 RESID 20 (E): H 9.038 9.038 8.863 0.175 RESID 21 (K): N 122.432 122.432 120.535 1.897 RESID 21 (K): HA 4.165 4.165 4.133 0.032 RESID 21 (K): CA 59.210 59.210 59.022 0.188 RESID 21 (K): CB 33.127 33.127 32.422 0.705 RESID 21 (K): H 7.622 7.622 8.171 -0.549 RESID 22 (C): N 121.466 121.466 119.432 2.034 RESID 22 (C): HA 4.085 4.085 4.039 0.046 RESID 22 (C): CA 58.769 58.769 62.804 -4.035 RESID 22 (C): CB 36.594 36.594 26.202 10.392 RESID 22 (C): H 9.356 9.356 8.812 0.544 RESID 23 (N): N 115.604 115.604 118.553 -2.949 RESID 23 (N): HA 4.045 4.045 4.467 -0.422 RESID 23 (N): CA 57.867 57.867 56.372 1.495 RESID 23 (N): CB 39.304 39.304 37.944 1.361 RESID 23 (N): H 7.925 7.925 8.146 -0.221 RESID 24 (K): N 116.665 116.665 121.137 -4.472 RESID 24 (K): HA 3.912 3.912 3.994 -0.082 RESID 24 (K): CA 59.909 59.909 59.759 0.150 RESID 24 (K): CB 33.035 33.035 32.236 0.799 RESID 24 (K): H 7.955 7.955 8.536 -0.581 RESID 25 (T): N 116.759 116.759 115.983 0.776 RESID 25 (T): HA 3.859 3.859 4.030 -0.171 RESID 25 (T): CA 67.243 67.243 66.684 0.559 RESID 25 (T): CB 68.752 68.752 68.484 0.268 RESID 25 (T): H 8.518 8.518 8.580 -0.062 RESID 26 (C): N 121.616 121.616 121.373 0.243 RESID 26 (C): HA 4.259 4.259 4.250 0.009 RESID 26 (C): CA 57.603 57.603 61.353 -3.751 RESID 26 (C): CB 34.189 34.189 26.226 7.963 RESID 26 (C): H 8.062 8.062 7.414 0.648 RESID 27 (I): N 124.036 124.036 120.381 3.655 RESID 27 (I): HA 4.154 4.154 3.946 0.208 RESID 27 (I): CA 65.260 65.260 64.882 0.378 RESID 27 (I): CB 38.035 38.035 37.037 0.998 RESID 27 (I): H 8.313 8.313 8.564 -0.251 RESID 28 (E): N 121.780 121.780 121.019 0.761 RESID 28 (E): HA 4.194 4.194 4.132 0.062 RESID 28 (E): CA 58.497 58.497 59.102 -0.605 RESID 28 (E): CB 27.957 27.957 29.263 -1.306 RESID 28 (E): H 8.312 8.312 8.282 0.030 RESID 29 (S): N 114.001 114.001 113.147 0.854 RESID 29 (S): HA 4.661 4.661 4.361 0.300 RESID 29 (S): CA 58.377 58.377 59.320 -0.943 RESID 29 (S): CB 63.484 63.484 63.283 0.201 RESID 29 (S): H 7.459 7.459 7.630 -0.171 RESID 30 (N): N 112.213 112.213 116.717 -4.504 RESID 30 (N): HA 4.427 4.427 4.553 -0.126 RESID 30 (N): CA 55.041 55.041 54.706 0.335 RESID 30 (N): CB 36.344 36.344 36.813 -0.469 RESID 30 (N): H 8.067 8.067 7.991 0.076 RESID 31 (F): N 116.306 116.306 117.144 -0.838 RESID 31 (F): HA 4.574 4.574 4.866 -0.292 RESID 31 (F): CA 57.969 57.969 57.216 0.753 RESID 31 (F): CB 38.699 38.699 40.145 -1.446 RESID 31 (F): H 7.861 7.861 8.136 -0.275 RESID 32 (A): N 121.103 121.103 123.000 -1.897 RESID 32 (A): HA 4.191 4.191 4.296 -0.105 RESID 32 (A): CA 53.586 53.586 53.639 -0.053 RESID 32 (A): CB 19.211 19.211 19.532 -0.321 RESID 32 (A): H 8.403 8.403 8.640 -0.237 RESID 33 (G): N 100.820 100.820 104.808 -3.988 RESID 33 (G): CA 44.870 44.870 44.685 0.185 RESID 33 (G): H 7.258 7.258 7.698 -0.440 RESID 34 (G): N 108.312 108.312 105.781 2.531 RESID 34 (G): CA 46.437 46.437 43.984 2.453 RESID 34 (G): H 8.978 8.978 8.437 0.541 RESID 35 (K): N 119.929 119.929 119.235 0.694 RESID 35 (K): HA 4.594 4.594 4.857 -0.263 RESID 35 (K): CA 54.655 54.655 54.786 -0.131 RESID 35 (K): CB 37.284 37.284 35.572 1.712 RESID 35 (K): H 8.756 8.756 8.191 0.565 RESID 36 (C): N 119.831 119.831 120.121 -0.290 RESID 36 (C): HA 5.364 5.364 5.454 -0.090 RESID 36 (C): CA 57.218 57.218 57.647 -0.429 RESID 36 (C): CB 44.150 44.150 26.405 17.745 RESID 36 (C): H 8.553 8.553 8.636 -0.083 RESID 37 (V): N 120.392 120.392 120.358 0.034 RESID 37 (V): HA 4.764 4.764 4.137 0.627 RESID 37 (V): CB 36.247 36.247 34.936 1.311 RESID 37 (V): H 9.587 9.587 7.977 1.610 RESID 38 (H): N 118.311 118.311 117.480 0.831 RESID 38 (H): HA 5.040 5.040 5.486 -0.446 RESID 38 (H): CA 53.975 53.975 53.797 0.178 RESID 38 (H): CB 29.480 29.480 31.328 -1.848 RESID 38 (H): H 8.698 8.698 7.368 1.330 RESID 39 (I): N 124.114 124.114 121.796 2.318 RESID 39 (I): HA 4.302 4.302 4.157 0.145 RESID 39 (I): CA 59.840 59.840 59.573 0.267 RESID 39 (I): CB 38.709 38.709 37.514 1.195 RESID 39 (I): H 8.969 8.969 8.368 0.601 RESID 40 (G): N 115.080 115.080 116.751 -1.671 RESID 40 (G): CA 46.226 46.226 45.984 0.242 RESID 40 (G): H 8.715 8.715 8.965 -0.250 RESID 41 (Q): N 121.798 121.798 114.877 6.921 RESID 41 (Q): HA 4.304 4.304 3.942 0.362 RESID 41 (Q): CA 55.650 55.650 56.810 -1.160 RESID 41 (Q): CB 28.480 28.480 25.857 2.623 RESID 41 (Q): H 8.672 8.672 8.676 -0.004 RESID 42 (S): N 114.462 114.462 114.264 0.198 RESID 42 (S): HA 4.347 4.347 4.417 -0.070 RESID 42 (S): CA 58.072 58.072 59.874 -1.802 RESID 42 (S): CB 64.037 64.037 63.922 0.115 RESID 42 (S): H 7.725 7.725 8.476 -0.751 RESID 43 (L): N 124.166 124.166 118.749 5.417 RESID 43 (L): HA 3.950 3.950 4.174 -0.224 RESID 43 (L): CA 55.295 55.295 55.670 -0.375 RESID 43 (L): CB 41.400 41.400 41.344 0.056 RESID 43 (L): H 8.576 8.576 8.034 0.542 RESID 44 (D): N 118.797 118.797 119.701 -0.904 RESID 44 (D): HA 4.731 4.731 4.912 -0.181 RESID 44 (D): CB 39.979 39.979 41.902 -1.923 RESID 44 (D): H 8.163 8.163 8.113 0.050 RESID 45 (F): N 123.595 123.595 124.628 -1.033 RESID 45 (F): HA 4.920 4.920 5.107 -0.187 RESID 45 (F): CA 57.607 57.607 55.961 1.646 RESID 45 (F): CB 40.083 40.083 39.684 0.399 RESID 45 (F): H 9.042 9.042 9.043 -0.001 RESID 46 (V): N 119.357 119.357 117.920 1.437 RESID 46 (V): HA 4.693 4.693 4.724 -0.031 RESID 46 (V): CA 59.915 59.915 59.892 0.022 RESID 46 (V): CB 34.666 34.666 35.035 -0.369 RESID 46 (V): H 9.555 9.555 8.447 1.108 RESID 47 (C): N 122.793 122.793 124.226 -1.433 RESID 47 (C): HA 4.830 4.830 5.423 -0.593 RESID 47 (C): CB 38.730 38.730 26.856 11.874 RESID 47 (C): H 9.044 9.044 8.475 0.569 RESID 48 (V): N 129.864 129.864 126.916 2.948 RESID 48 (V): HA 4.533 4.533 4.826 -0.293 RESID 48 (V): CA 59.817 59.817 60.094 -0.277 RESID 48 (V): CB 34.398 34.398 36.356 -1.958 RESID 48 (V): H 8.616 8.616 8.143 0.473 RESID 49 (C): N 121.329 121.329 123.848 -2.519 RESID 49 (C): HA 5.148 5.148 5.327 -0.179 RESID 49 (C): CA 50.429 50.429 56.641 -6.212 RESID 49 (C): CB 33.873 33.873 28.541 5.332 RESID 49 (C): H 8.652 8.652 8.462 0.190 RESID 50 (F): N 119.026 119.026 121.465 -2.439 RESID 50 (F): HA 4.949 4.949 5.076 -0.127 RESID 50 (F): CA 54.652 54.652 55.219 -0.567 RESID 50 (F): CB 40.593 40.593 41.924 -1.331 RESID 50 (F): H 8.472 8.472 8.673 -0.201 RESID 51 (P): HA 4.732 4.732 4.004 0.728 RESID 51 (P): CB 33.209 33.209 32.529 0.680 RESID 52 (K): N 119.951 119.951 121.762 -1.811 RESID 52 (K): HA 3.959 3.959 4.386 -0.427 RESID 52 (K): CA 57.670 57.670 56.785 0.885 RESID 52 (K): CB 33.225 33.225 34.104 -0.879 RESID 52 (K): H 8.681 8.681 8.013 0.668 RESID 53 (Y): N 118.889 118.889 115.591 3.298 RESID 53 (Y): HA 4.471 4.471 4.709 -0.238 RESID 53 (Y): CA 58.049 58.049 55.725 2.324 RESID 53 (Y): CB 38.268 38.268 38.099 0.169 RESID 53 (Y): H 8.215 8.215 7.588 0.627 RESID 54 (Y): N 121.087 121.087 123.478 -2.391 RESID 54 (Y): HA 4.494 4.494 4.284 0.210 RESID 54 (Y): CA 58.101 58.101 58.373 -0.272 RESID 54 (Y): CB 39.611 39.611 38.333 1.278 RESID 54 (Y): H 7.919 7.919 7.346 0.573 N HA C CA CB H RESID 3 (I): 6.849 -0.110 ----- 0.681 -0.100 1.097 RESID 4 (D): 0.264 0.200 ----- -2.178 -0.718 -0.258 RESID 5 (G): 3.847 ----- ----- 0.757 ----- 0.143 RESID 6 (R): -0.954 -0.115 ----- 1.723 1.052 0.192 RESID 7 (K): -0.546 0.272 ----- ----- 0.890 0.106 RESID 8 (P): ----- 0.170 ----- 1.246 -0.654 ----- RESID 9 (L): 2.666 -0.045 ----- -0.137 2.063 0.028 RESID 10 (L): 2.107 -0.158 ----- 0.583 -1.121 -0.144 RESID 11 (I): -0.446 -0.198 ----- 0.840 0.355 -0.200 RESID 12 (G): -1.506 ----- ----- -1.285 ----- -0.337 RESID 13 (T): -1.353 -0.129 ----- 2.305 -0.054 0.792 RESID 14 (C): -4.796 0.038 ----- -1.245 19.151 -0.080 RESID 15 (I): -2.029 -0.078 ----- -0.329 -0.921 -0.099 RESID 16 (E): 1.419 -0.223 ----- 0.917 -1.389 -0.471 RESID 17 (F): -5.062 -0.413 ----- -0.671 0.073 0.596 RESID 18 (P): ----- 0.062 ----- 0.291 -1.124 ----- RESID 19 (T): 0.014 -0.280 ----- 0.566 1.189 -0.373 RESID 20 (E): -0.446 0.044 ----- 0.221 -0.373 0.175 RESID 21 (K): 1.897 0.032 ----- 0.188 0.705 -0.549 RESID 22 (C): 2.034 0.046 ----- -4.035 10.392 0.544 RESID 23 (N): -2.949 -0.422 ----- 1.495 1.361 -0.221 RESID 24 (K): -4.472 -0.082 ----- 0.150 0.799 -0.581 RESID 25 (T): 0.776 -0.171 ----- 0.559 0.268 -0.062 RESID 26 (C): 0.243 0.009 ----- -3.751 7.963 0.648 RESID 27 (I): 3.655 0.208 ----- 0.378 0.998 -0.251 RESID 28 (E): 0.761 0.062 ----- -0.605 -1.306 0.030 RESID 29 (S): 0.854 0.300 ----- -0.943 0.201 -0.171 RESID 30 (N): -4.504 -0.126 ----- 0.335 -0.469 0.076 RESID 31 (F): -0.838 -0.292 ----- 0.753 -1.446 -0.275 RESID 32 (A): -1.897 -0.105 ----- -0.053 -0.321 -0.237 RESID 33 (G): -3.988 ----- ----- 0.185 ----- -0.440 RESID 34 (G): 2.531 ----- ----- 2.453 ----- 0.541 RESID 35 (K): 0.694 -0.263 ----- -0.131 1.712 0.565 RESID 36 (C): -0.290 -0.090 ----- -0.429 17.745 -0.083 RESID 37 (V): 0.034 0.627 ----- ----- 1.311 1.610 RESID 38 (H): 0.831 -0.446 ----- 0.178 -1.848 1.330 RESID 39 (I): 2.318 0.145 ----- 0.267 1.195 0.601 RESID 40 (G): -1.671 ----- ----- 0.242 ----- -0.250 RESID 41 (Q): 6.921 0.362 ----- -1.160 2.623 -0.004 RESID 42 (S): 0.198 -0.070 ----- -1.802 0.115 -0.751 RESID 43 (L): 5.417 -0.224 ----- -0.375 0.056 0.542 RESID 44 (D): -0.904 -0.181 ----- ----- -1.923 0.050 RESID 45 (F): -1.033 -0.187 ----- 1.646 0.399 -0.001 RESID 46 (V): 1.437 -0.031 ----- 0.022 -0.369 1.108 RESID 47 (C): -1.433 -0.593 ----- ----- 11.874 0.569 RESID 48 (V): 2.948 -0.293 ----- -0.277 -1.958 0.473 RESID 49 (C): -2.519 -0.179 ----- -6.212 5.332 0.190 RESID 50 (F): -2.439 -0.127 ----- -0.567 -1.331 -0.201 RESID 51 (P): ----- 0.728 ----- ----- 0.680 ----- RESID 52 (K): -1.811 -0.427 ----- 0.885 -0.879 0.668 RESID 53 (Y): 3.298 -0.238 ----- 2.324 0.169 0.627 RESID 54 (Y): -2.391 0.210 ----- -0.272 1.278 0.573 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 50 Average Difference: -0.154 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 53 Average Difference: 0.073 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 47 Average Difference: 0.091 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 4.730 ppm Count: 48 Average Difference: -1.525 +/- 4.525 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 50 Average Difference: -0.165 +/- 0.512 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.544 123.544 121.637 1.907 RESID 2 (D): HA 4.698 4.698 4.630 0.068 RESID 2 (D): CB 39.907 39.907 41.192 -1.285 RESID 2 (D): H 8.843 8.843 8.407 0.436 RESID 3 (I): N 121.633 121.633 122.258 -0.625 RESID 3 (I): HA 4.158 4.158 4.026 0.132 RESID 3 (I): CA 61.110 61.110 61.073 0.037 RESID 3 (I): CB 39.038 39.038 38.179 0.859 RESID 3 (I): H 8.356 8.356 7.547 0.809 RESID 4 (D): N 124.028 124.028 126.732 -2.704 RESID 4 (D): HA 4.627 4.627 4.465 0.162 RESID 4 (D): CA 53.776 53.776 54.233 -0.457 RESID 4 (D): CB 40.216 40.216 40.807 -0.591 RESID 4 (D): H 8.460 8.460 8.438 0.022 RESID 5 (G): N 110.531 110.531 109.489 1.042 RESID 5 (G): CA 45.714 45.714 45.528 0.187 RESID 5 (G): H 8.405 8.405 8.063 0.342 RESID 6 (R): N 119.193 119.193 121.916 -2.723 RESID 6 (R): HA 4.347 4.347 4.566 -0.219 RESID 6 (R): CA 56.247 56.247 54.708 1.539 RESID 6 (R): CB 31.089 31.089 30.076 1.013 RESID 6 (R): H 8.128 8.128 8.065 0.063 RESID 7 (K): N 120.971 120.971 119.995 0.976 RESID 7 (K): HA 4.769 4.769 4.524 0.245 RESID 7 (K): CB 33.230 33.230 32.220 1.010 RESID 7 (K): H 7.984 7.984 7.418 0.566 RESID 8 (P): HA 4.538 4.538 4.052 0.486 RESID 8 (P): CA 63.203 63.203 62.438 0.765 RESID 8 (P): CB 31.855 31.855 31.880 -0.025 RESID 9 (L): N 123.948 123.948 123.231 0.717 RESID 9 (L): HA 4.487 4.487 4.506 -0.019 RESID 9 (L): CA 53.511 53.511 53.424 0.087 RESID 9 (L): CB 46.759 46.759 44.245 2.514 RESID 9 (L): H 7.801 7.801 7.960 -0.159 RESID 10 (L): N 130.176 130.176 128.615 1.561 RESID 10 (L): HA 4.554 4.554 4.754 -0.200 RESID 10 (L): CA 55.471 55.471 54.707 0.764 RESID 10 (L): CB 42.103 42.103 42.189 -0.086 RESID 10 (L): H 8.422 8.422 8.598 -0.176 RESID 11 (I): N 120.839 120.839 122.527 -1.688 RESID 11 (I): HA 4.386 4.386 4.584 -0.198 RESID 11 (I): CA 61.531 61.531 60.945 0.586 RESID 11 (I): CB 39.357 39.357 39.054 0.303 RESID 11 (I): H 8.289 8.289 8.566 -0.277 RESID 12 (G): N 106.385 106.385 107.858 -1.473 RESID 12 (G): CA 44.743 44.743 46.018 -1.275 RESID 12 (G): H 7.125 7.125 7.507 -0.382 RESID 13 (T): N 110.566 110.566 110.874 -0.308 RESID 13 (T): HA 4.676 4.676 5.053 -0.377 RESID 13 (T): CA 62.119 62.119 60.048 2.071 RESID 13 (T): CB 71.115 71.115 71.819 -0.704 RESID 13 (T): H 9.046 9.046 8.164 0.882 RESID 14 (C): N 117.216 117.216 121.631 -4.415 RESID 14 (C): HA 4.900 4.900 4.779 0.121 RESID 14 (C): CA 58.201 58.201 61.628 -3.427 RESID 14 (C): CB 44.631 44.631 25.833 18.798 RESID 14 (C): H 8.436 8.436 8.780 -0.344 RESID 15 (I): N 118.247 118.247 119.387 -1.140 RESID 15 (I): HA 3.886 3.886 3.852 0.034 RESID 15 (I): CA 63.301 63.301 64.112 -0.811 RESID 15 (I): CB 37.496 37.496 37.288 0.208 RESID 15 (I): H 7.244 7.244 7.601 -0.357 RESID 16 (E): N 119.649 119.649 118.921 0.728 RESID 16 (E): HA 3.833 3.833 4.150 -0.317 RESID 16 (E): CA 57.902 57.902 57.103 0.799 RESID 16 (E): CB 28.781 28.781 30.884 -2.103 RESID 16 (E): H 7.066 7.066 7.882 -0.816 RESID 17 (F): N 114.996 114.996 120.932 -5.936 RESID 17 (F): HA 4.564 4.564 5.002 -0.438 RESID 17 (F): CA 54.528 54.528 55.645 -1.117 RESID 17 (F): CB 39.890 39.890 39.049 0.841 RESID 17 (F): H 8.148 8.148 8.134 0.014 RESID 18 (P): HA 4.853 4.853 4.580 0.273 RESID 18 (P): CA 62.917 62.917 63.121 -0.204 RESID 18 (P): CB 31.868 31.868 32.387 -0.519 RESID 19 (T): N 114.536 114.536 113.763 0.773 RESID 19 (T): HA 3.650 3.650 3.810 -0.160 RESID 19 (T): CA 68.731 68.731 67.216 1.515 RESID 19 (T): CB 69.792 69.792 68.593 1.199 RESID 19 (T): H 8.370 8.370 8.597 -0.227 RESID 20 (E): N 120.374 120.374 120.163 0.211 RESID 20 (E): HA 4.193 4.193 4.012 0.181 RESID 20 (E): CA 60.045 60.045 59.457 0.588 RESID 20 (E): CB 28.256 28.256 28.873 -0.617 RESID 20 (E): H 9.038 9.038 8.920 0.118 RESID 21 (K): N 122.432 122.432 120.421 2.011 RESID 21 (K): HA 4.165 4.165 4.145 0.020 RESID 21 (K): CA 59.210 59.210 58.892 0.318 RESID 21 (K): CB 33.127 33.127 32.306 0.821 RESID 21 (K): H 7.622 7.622 7.862 -0.240 RESID 22 (C): N 121.466 121.466 120.570 0.896 RESID 22 (C): HA 4.085 4.085 4.032 0.053 RESID 22 (C): CA 58.769 58.769 62.797 -4.029 RESID 22 (C): CB 36.594 36.594 26.206 10.388 RESID 22 (C): H 9.356 9.356 8.890 0.466 RESID 23 (N): N 115.604 115.604 118.343 -2.739 RESID 23 (N): HA 4.045 4.045 4.467 -0.422 RESID 23 (N): CA 57.867 57.867 56.439 1.428 RESID 23 (N): CB 39.304 39.304 37.704 1.600 RESID 23 (N): H 7.925 7.925 8.316 -0.391 RESID 24 (K): N 116.665 116.665 121.401 -4.736 RESID 24 (K): HA 3.912 3.912 3.972 -0.060 RESID 24 (K): CA 59.909 59.909 59.779 0.130 RESID 24 (K): CB 33.035 33.035 32.270 0.765 RESID 24 (K): H 7.955 7.955 8.153 -0.198 RESID 25 (T): N 116.759 116.759 115.166 1.593 RESID 25 (T): HA 3.859 3.859 4.063 -0.204 RESID 25 (T): CA 67.243 67.243 66.867 0.376 RESID 25 (T): CB 68.752 68.752 68.445 0.307 RESID 25 (T): H 8.518 8.518 8.475 0.043 RESID 26 (C): N 121.616 121.616 120.003 1.613 RESID 26 (C): HA 4.259 4.259 4.326 -0.067 RESID 26 (C): CA 57.603 57.603 61.013 -3.410 RESID 26 (C): CB 34.189 34.189 26.364 7.825 RESID 26 (C): H 8.062 8.062 7.756 0.306 RESID 27 (I): N 124.036 124.036 121.069 2.967 RESID 27 (I): HA 4.154 4.154 4.059 0.095 RESID 27 (I): CA 65.260 65.260 64.800 0.460 RESID 27 (I): CB 38.035 38.035 37.472 0.563 RESID 27 (I): H 8.313 8.313 8.596 -0.283 RESID 28 (E): N 121.780 121.780 119.725 2.055 RESID 28 (E): HA 4.194 4.194 4.100 0.094 RESID 28 (E): CA 58.497 58.497 58.422 0.075 RESID 28 (E): CB 27.957 27.957 28.634 -0.677 RESID 28 (E): H 8.312 8.312 8.561 -0.249 RESID 29 (S): N 114.001 114.001 115.278 -1.277 RESID 29 (S): HA 4.661 4.661 4.365 0.296 RESID 29 (S): CA 58.377 58.377 58.927 -0.550 RESID 29 (S): CB 63.484 63.484 63.313 0.171 RESID 29 (S): H 7.459 7.459 7.639 -0.180 RESID 30 (N): N 112.213 112.213 113.890 -1.677 RESID 30 (N): HA 4.427 4.427 4.262 0.165 RESID 30 (N): CA 55.041 55.041 54.418 0.623 RESID 30 (N): CB 36.344 36.344 36.480 -0.136 RESID 30 (N): H 8.067 8.067 7.679 0.388 RESID 31 (F): N 116.306 116.306 117.334 -1.028 RESID 31 (F): HA 4.574 4.574 4.938 -0.364 RESID 31 (F): CA 57.969 57.969 56.692 1.277 RESID 31 (F): CB 38.699 38.699 40.626 -1.927 RESID 31 (F): H 7.861 7.861 7.850 0.011 RESID 32 (A): N 121.103 121.103 123.602 -2.499 RESID 32 (A): HA 4.191 4.191 4.310 -0.119 RESID 32 (A): CA 53.586 53.586 53.812 -0.226 RESID 32 (A): CB 19.211 19.211 19.298 -0.087 RESID 32 (A): H 8.403 8.403 8.604 -0.201 RESID 33 (G): N 100.820 100.820 104.642 -3.822 RESID 33 (G): CA 44.870 44.870 44.795 0.075 RESID 33 (G): H 7.258 7.258 7.561 -0.303 RESID 34 (G): N 108.312 108.312 105.829 2.483 RESID 34 (G): CA 46.437 46.437 43.760 2.677 RESID 34 (G): H 8.978 8.978 8.402 0.576 RESID 35 (K): N 119.929 119.929 117.098 2.831 RESID 35 (K): HA 4.594 4.594 4.727 -0.133 RESID 35 (K): CA 54.655 54.655 54.918 -0.263 RESID 35 (K): CB 37.284 37.284 35.375 1.909 RESID 35 (K): H 8.756 8.756 8.248 0.508 RESID 36 (C): N 119.831 119.831 120.917 -1.086 RESID 36 (C): HA 5.364 5.364 5.717 -0.353 RESID 36 (C): CA 57.218 57.218 58.094 -0.876 RESID 36 (C): CB 44.150 44.150 27.007 17.143 RESID 36 (C): H 8.553 8.553 8.614 -0.061 RESID 37 (V): N 120.392 120.392 121.508 -1.116 RESID 37 (V): HA 4.764 4.764 5.039 -0.275 RESID 37 (V): CB 36.247 36.247 35.506 0.741 RESID 37 (V): H 9.587 9.587 8.785 0.802 RESID 38 (H): N 118.311 118.311 118.724 -0.413 RESID 38 (H): HA 5.040 5.040 5.340 -0.300 RESID 38 (H): CA 53.975 53.975 53.691 0.284 RESID 38 (H): CB 29.480 29.480 31.207 -1.727 RESID 38 (H): H 8.698 8.698 8.288 0.410 RESID 39 (I): N 124.114 124.114 121.114 3.000 RESID 39 (I): HA 4.302 4.302 4.090 0.212 RESID 39 (I): CA 59.840 59.840 60.415 -0.575 RESID 39 (I): CB 38.709 38.709 39.148 -0.439 RESID 39 (I): H 8.969 8.969 8.496 0.473 RESID 40 (G): N 115.080 115.080 115.322 -0.242 RESID 40 (G): CA 46.226 46.226 46.073 0.153 RESID 40 (G): H 8.715 8.715 8.932 -0.217 RESID 41 (Q): N 121.798 121.798 116.246 5.552 RESID 41 (Q): HA 4.304 4.304 4.016 0.288 RESID 41 (Q): CA 55.650 55.650 56.676 -1.026 RESID 41 (Q): CB 28.480 28.480 27.552 0.927 RESID 41 (Q): H 8.672 8.672 8.388 0.284 RESID 42 (S): N 114.462 114.462 114.098 0.364 RESID 42 (S): HA 4.347 4.347 4.371 -0.024 RESID 42 (S): CA 58.072 58.072 59.385 -1.313 RESID 42 (S): CB 64.037 64.037 63.633 0.404 RESID 42 (S): H 7.725 7.725 8.674 -0.949 RESID 43 (L): N 124.166 124.166 119.989 4.177 RESID 43 (L): HA 3.950 3.950 3.850 0.100 RESID 43 (L): CA 55.295 55.295 55.481 -0.186 RESID 43 (L): CB 41.400 41.400 41.584 -0.184 RESID 43 (L): H 8.576 8.576 7.682 0.894 RESID 44 (D): N 118.797 118.797 119.205 -0.408 RESID 44 (D): HA 4.731 4.731 4.666 0.065 RESID 44 (D): CB 39.979 39.979 41.754 -1.775 RESID 44 (D): H 8.163 8.163 7.892 0.271 RESID 45 (F): N 123.595 123.595 124.820 -1.225 RESID 45 (F): HA 4.920 4.920 4.809 0.111 RESID 45 (F): CA 57.607 57.607 57.441 0.166 RESID 45 (F): CB 40.083 40.083 39.309 0.774 RESID 45 (F): H 9.042 9.042 8.801 0.241 RESID 46 (V): N 119.357 119.357 118.821 0.536 RESID 46 (V): HA 4.693 4.693 4.871 -0.178 RESID 46 (V): CA 59.915 59.915 59.579 0.336 RESID 46 (V): CB 34.666 34.666 33.037 1.629 RESID 46 (V): H 9.555 9.555 8.682 0.873 RESID 47 (C): N 122.793 122.793 126.387 -3.594 RESID 47 (C): HA 4.830 4.830 5.216 -0.386 RESID 47 (C): CB 38.730 38.730 26.461 12.269 RESID 47 (C): H 9.044 9.044 8.532 0.512 RESID 48 (V): N 129.864 129.864 126.401 3.463 RESID 48 (V): HA 4.533 4.533 5.188 -0.655 RESID 48 (V): CA 59.817 59.817 59.296 0.521 RESID 48 (V): CB 34.398 34.398 36.471 -2.073 RESID 48 (V): H 8.616 8.616 8.168 0.449 RESID 49 (C): N 121.329 121.329 123.854 -2.525 RESID 49 (C): HA 5.148 5.148 5.078 0.070 RESID 49 (C): CA 50.429 50.429 56.587 -6.158 RESID 49 (C): CB 33.873 33.873 28.963 4.910 RESID 49 (C): H 8.652 8.652 8.079 0.573 RESID 50 (F): N 119.026 119.026 120.697 -1.671 RESID 50 (F): HA 4.949 4.949 4.726 0.223 RESID 50 (F): CA 54.652 54.652 54.729 -0.077 RESID 50 (F): CB 40.593 40.593 40.834 -0.241 RESID 50 (F): H 8.472 8.472 8.422 0.050 RESID 51 (P): HA 4.732 4.732 4.287 0.445 RESID 51 (P): CB 33.209 33.209 32.213 0.996 RESID 52 (K): N 119.951 119.951 124.002 -4.051 RESID 52 (K): HA 3.959 3.959 4.156 -0.197 RESID 52 (K): CA 57.670 57.670 58.360 -0.690 RESID 52 (K): CB 33.225 33.225 32.434 0.791 RESID 52 (K): H 8.681 8.681 9.168 -0.487 RESID 53 (Y): N 118.889 118.889 116.891 1.998 RESID 53 (Y): HA 4.471 4.471 4.695 -0.224 RESID 53 (Y): CA 58.049 58.049 56.178 1.871 RESID 53 (Y): CB 38.268 38.268 37.612 0.656 RESID 53 (Y): H 8.215 8.215 7.896 0.319 RESID 54 (Y): N 121.087 121.087 121.321 -0.234 RESID 54 (Y): HA 4.494 4.494 4.762 -0.268 RESID 54 (Y): CA 58.101 58.101 57.957 0.144 RESID 54 (Y): CB 39.611 39.611 40.390 -0.779 RESID 54 (Y): H 7.919 7.919 7.565 0.354 N HA C CA CB H RESID 3 (I): -0.625 0.132 ----- 0.037 0.859 0.809 RESID 4 (D): -2.704 0.162 ----- -0.457 -0.591 0.022 RESID 5 (G): 1.042 ----- ----- 0.187 ----- 0.342 RESID 6 (R): -2.723 -0.219 ----- 1.539 1.013 0.063 RESID 7 (K): 0.976 0.245 ----- ----- 1.010 0.566 RESID 8 (P): ----- 0.486 ----- 0.765 -0.025 ----- RESID 9 (L): 0.717 -0.019 ----- 0.087 2.514 -0.159 RESID 10 (L): 1.561 -0.200 ----- 0.764 -0.086 -0.176 RESID 11 (I): -1.688 -0.198 ----- 0.586 0.303 -0.277 RESID 12 (G): -1.473 ----- ----- -1.275 ----- -0.382 RESID 13 (T): -0.308 -0.377 ----- 2.071 -0.704 0.882 RESID 14 (C): -4.415 0.121 ----- -3.427 18.798 -0.344 RESID 15 (I): -1.140 0.034 ----- -0.811 0.208 -0.357 RESID 16 (E): 0.728 -0.317 ----- 0.799 -2.103 -0.816 RESID 17 (F): -5.936 -0.438 ----- -1.117 0.841 0.014 RESID 18 (P): ----- 0.273 ----- -0.204 -0.519 ----- RESID 19 (T): 0.773 -0.160 ----- 1.515 1.199 -0.227 RESID 20 (E): 0.211 0.181 ----- 0.588 -0.617 0.118 RESID 21 (K): 2.011 0.020 ----- 0.318 0.821 -0.240 RESID 22 (C): 0.896 0.053 ----- -4.029 10.388 0.466 RESID 23 (N): -2.739 -0.422 ----- 1.428 1.600 -0.391 RESID 24 (K): -4.736 -0.060 ----- 0.130 0.765 -0.198 RESID 25 (T): 1.593 -0.204 ----- 0.376 0.307 0.043 RESID 26 (C): 1.613 -0.067 ----- -3.410 7.825 0.306 RESID 27 (I): 2.967 0.095 ----- 0.460 0.563 -0.283 RESID 28 (E): 2.055 0.094 ----- 0.075 -0.677 -0.249 RESID 29 (S): -1.277 0.296 ----- -0.550 0.171 -0.180 RESID 30 (N): -1.677 0.165 ----- 0.623 -0.136 0.388 RESID 31 (F): -1.028 -0.364 ----- 1.277 -1.927 0.011 RESID 32 (A): -2.499 -0.119 ----- -0.226 -0.087 -0.201 RESID 33 (G): -3.822 ----- ----- 0.075 ----- -0.303 RESID 34 (G): 2.483 ----- ----- 2.677 ----- 0.576 RESID 35 (K): 2.831 -0.133 ----- -0.263 1.909 0.508 RESID 36 (C): -1.086 -0.353 ----- -0.876 17.143 -0.061 RESID 37 (V): -1.116 -0.275 ----- ----- 0.741 0.802 RESID 38 (H): -0.413 -0.300 ----- 0.284 -1.727 0.410 RESID 39 (I): 3.000 0.212 ----- -0.575 -0.439 0.473 RESID 40 (G): -0.242 ----- ----- 0.153 ----- -0.217 RESID 41 (Q): 5.552 0.288 ----- -1.026 0.927 0.284 RESID 42 (S): 0.364 -0.024 ----- -1.313 0.404 -0.949 RESID 43 (L): 4.177 0.100 ----- -0.186 -0.184 0.894 RESID 44 (D): -0.408 0.065 ----- ----- -1.775 0.271 RESID 45 (F): -1.225 0.111 ----- 0.166 0.774 0.241 RESID 46 (V): 0.536 -0.178 ----- 0.336 1.629 0.873 RESID 47 (C): -3.594 -0.386 ----- ----- 12.269 0.512 RESID 48 (V): 3.463 -0.655 ----- 0.521 -2.073 0.449 RESID 49 (C): -2.525 0.070 ----- -6.158 4.910 0.573 RESID 50 (F): -1.671 0.223 ----- -0.077 -0.241 0.050 RESID 51 (P): ----- 0.445 ----- ----- 0.996 ----- RESID 52 (K): -4.051 -0.197 ----- -0.690 0.791 -0.487 RESID 53 (Y): 1.998 -0.224 ----- 1.871 0.656 0.319 RESID 54 (Y): -0.234 -0.268 ----- 0.144 -0.779 0.354 DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 50 Average Difference: 0.238 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 53 Average Difference: 0.052 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 47 Average Difference: 0.145 +/- 1.563 ppm DATA CS_STAT_INFO CB RMS: 4.655 ppm Count: 48 Average Difference: -1.591 +/- 4.421 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 50 Average Difference: -0.111 +/- 0.436 ppm